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 1gqm_1_D DATA FIRST_RESID 1 DATA SEQUENCE TKLEEHLEGI VNIFHQYSVR KGHFDTLSKG ELKQLLTKEL ANTIKNIKDK DATA SEQUENCE AVIDEIFQGL DANQDEQVDF QEFISLVAIA LKAAHYH 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.690 174.700 -0.017 0.000 1.109 1 T CA 0.000 62.100 62.100 -0.000 0.000 1.349 1 T CB 0.000 68.876 68.868 0.014 0.000 0.612 2 K N 0.339 120.728 120.400 -0.018 0.000 2.032 2 K HA -0.035 4.283 4.320 -0.003 0.000 0.209 2 K C 2.055 178.638 176.600 -0.029 0.000 1.048 2 K CA 1.279 57.527 56.287 -0.065 0.000 0.927 2 K CB -0.259 32.234 32.500 -0.012 0.000 0.712 2 K HN 0.462 nan 8.250 nan 0.000 0.441 3 L N 2.156 123.424 121.223 0.075 0.000 2.012 3 L HA -0.225 4.113 4.340 -0.003 0.000 0.210 3 L C 1.797 178.721 176.870 0.090 0.000 1.073 3 L CA 1.940 56.857 54.840 0.128 0.000 0.748 3 L CB -0.779 41.336 42.059 0.093 0.000 0.891 3 L HN 0.252 nan 8.230 nan 0.000 0.431 4 E N -0.365 119.861 120.200 0.043 0.000 2.085 4 E HA -0.255 4.093 4.350 -0.003 0.000 0.194 4 E C 1.982 178.595 176.600 0.022 0.000 0.994 4 E CA 1.573 57.994 56.400 0.034 0.000 0.801 4 E CB -0.046 29.665 29.700 0.019 0.000 0.743 4 E HN 0.595 nan 8.360 nan 0.000 0.453 5 E N -0.166 120.015 120.200 -0.033 0.000 2.077 5 E HA -0.182 4.167 4.350 -0.003 0.000 0.193 5 E C 2.098 178.657 176.600 -0.068 0.000 0.989 5 E CA 0.857 57.207 56.400 -0.083 0.000 0.800 5 E CB -0.052 29.549 29.700 -0.165 0.000 0.746 5 E HN 0.370 nan 8.360 nan 0.000 0.452 6 H N 0.459 119.558 119.070 0.048 0.000 2.387 6 H HA -0.090 4.464 4.556 -0.003 0.000 0.299 6 H C 2.309 177.678 175.328 0.070 0.000 1.090 6 H CA 0.951 57.033 56.048 0.058 0.000 1.332 6 H CB -0.169 29.624 29.762 0.051 0.000 1.386 6 H HN 0.175 nan 8.280 nan 0.000 0.516 7 L N 0.354 121.680 121.223 0.171 0.000 2.017 7 L HA -0.148 4.190 4.340 -0.003 0.000 0.208 7 L C 2.599 179.544 176.870 0.125 0.000 1.073 7 L CA 1.261 56.184 54.840 0.138 0.000 0.745 7 L CB -0.414 41.709 42.059 0.105 0.000 0.894 7 L HN 0.250 nan 8.230 nan 0.000 0.432 8 E N 0.219 120.473 120.200 0.089 0.000 2.153 8 E HA -0.182 4.167 4.350 -0.003 0.000 0.194 8 E C 2.127 178.789 176.600 0.103 0.000 0.988 8 E CA 0.972 57.417 56.400 0.076 0.000 0.811 8 E CB -0.082 29.647 29.700 0.048 0.000 0.746 8 E HN 0.506 nan 8.360 nan 0.000 0.466 9 G N 1.468 110.338 108.800 0.116 0.000 2.491 9 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.218 9 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.218 9 G C 1.573 176.583 174.900 0.183 0.000 1.180 9 G CA 0.911 46.096 45.100 0.142 0.000 0.774 9 G HN 0.237 nan 8.290 nan 0.000 0.562 10 I N 0.235 120.930 120.570 0.208 0.000 2.286 10 I HA -0.154 4.014 4.170 -0.003 0.000 0.248 10 I C 2.760 179.066 176.117 0.315 0.000 1.115 10 I CA 0.421 61.883 61.300 0.271 0.000 1.392 10 I CB -0.121 38.032 38.000 0.256 0.000 1.065 10 I HN 0.049 nan 8.210 nan 0.000 0.418 11 V N 1.023 121.073 119.914 0.227 0.000 2.307 11 V HA -0.251 3.868 4.120 -0.003 0.000 0.245 11 V C 2.140 178.304 176.094 0.118 0.000 1.045 11 V CA 1.806 64.181 62.300 0.124 0.000 1.024 11 V CB -0.769 31.041 31.823 -0.021 0.000 0.651 11 V HN 0.441 nan 8.190 nan 0.000 0.449 12 N N 0.322 119.114 118.700 0.153 0.000 2.094 12 N HA -0.138 4.600 4.740 -0.003 0.000 0.191 12 N C 1.700 177.321 175.510 0.186 0.000 1.023 12 N CA 1.681 54.831 53.050 0.168 0.000 0.857 12 N CB -0.398 38.166 38.487 0.129 0.000 1.013 12 N HN 0.443 nan 8.380 nan 0.000 0.426 13 I N -0.178 120.525 120.570 0.220 0.000 2.394 13 I HA -0.221 3.947 4.170 -0.003 0.000 0.251 13 I C 1.990 178.280 176.117 0.288 0.000 1.136 13 I CA 0.488 61.954 61.300 0.276 0.000 1.425 13 I CB -0.202 37.976 38.000 0.296 0.000 1.079 13 I HN -0.028 nan 8.210 nan 0.000 0.425 14 F N 1.723 121.669 119.950 -0.006 0.000 2.046 14 F HA -0.308 4.217 4.527 -0.003 0.000 0.297 14 F C 2.539 178.260 175.800 -0.131 0.000 1.123 14 F CA 2.117 59.951 58.000 -0.276 0.000 1.199 14 F CB -0.641 38.088 39.000 -0.451 0.000 0.972 14 F HN 0.100 nan 8.300 nan 0.000 0.474 15 H N -1.101 118.055 119.070 0.145 0.000 2.423 15 H HA -0.171 4.383 4.556 -0.003 0.000 0.297 15 H C 2.215 177.521 175.328 -0.037 0.000 1.075 15 H CA 1.176 57.234 56.048 0.017 0.000 1.342 15 H CB -0.275 29.541 29.762 0.090 0.000 1.395 15 H HN 0.446 nan 8.280 nan 0.000 0.530 16 Q N 0.383 120.246 119.800 0.105 0.000 2.152 16 Q HA -0.238 4.100 4.340 -0.003 0.000 0.206 16 Q C 1.023 176.903 176.000 -0.200 0.000 0.985 16 Q CA 1.832 57.606 55.803 -0.049 0.000 0.863 16 Q CB -0.052 28.661 28.738 -0.042 0.000 0.904 16 Q HN 0.623 nan 8.270 nan 0.000 0.422 17 Y N -0.567 119.674 120.300 -0.099 0.000 2.476 17 Y HA 0.071 4.620 4.550 -0.002 0.000 0.283 17 Y C 2.624 178.427 175.900 -0.161 0.000 1.109 17 Y CA 0.689 58.715 58.100 -0.124 0.000 1.246 17 Y CB 0.385 38.762 38.460 -0.139 0.000 1.068 17 Y HN 0.272 nan 8.280 nan 0.000 0.552 18 S N -0.580 115.052 115.700 -0.114 0.000 2.489 18 S HA -0.092 4.376 4.470 -0.003 0.000 0.228 18 S C 1.711 176.354 174.600 0.072 0.000 0.995 18 S CA 0.915 59.043 58.200 -0.119 0.000 0.934 18 S CB -1.007 61.998 63.200 -0.324 0.000 0.771 18 S HN 0.272 nan 8.310 nan 0.000 0.522 19 V N -0.708 119.237 119.914 0.052 0.000 3.129 19 V HA 0.205 4.323 4.120 -0.003 0.000 0.259 19 V C 2.363 178.473 176.094 0.027 0.000 1.116 19 V CA 0.484 62.812 62.300 0.046 0.000 1.127 19 V CB -1.035 30.708 31.823 -0.134 0.000 0.742 19 V HN 0.217 nan 8.190 nan 0.000 0.474 20 R N 1.246 121.750 120.500 0.006 0.000 2.094 20 R HA -0.017 4.321 4.340 -0.003 0.000 0.239 20 R C 0.628 176.964 176.300 0.061 0.000 1.137 20 R CA 1.545 57.645 56.100 0.001 0.000 0.943 20 R CB -0.080 30.214 30.300 -0.010 0.000 0.850 20 R HN 0.532 nan 8.270 nan 0.000 0.433 21 K N -1.271 119.190 120.400 0.101 0.000 2.477 21 K HA 0.388 4.706 4.320 -0.003 0.000 0.255 21 K C 0.011 176.698 176.600 0.145 0.000 0.952 21 K CA -0.220 56.136 56.287 0.114 0.000 0.826 21 K CB 2.326 34.862 32.500 0.061 0.000 1.331 21 K HN 0.235 nan 8.250 nan 0.000 0.437 22 G N 1.311 110.179 108.800 0.113 0.000 2.582 22 G HA2 -0.364 3.594 3.960 -0.003 0.000 0.288 22 G HA3 -0.364 3.594 3.960 -0.003 0.000 0.288 22 G C -0.180 174.721 174.900 0.003 0.000 1.247 22 G CA 0.527 45.659 45.100 0.053 0.000 0.972 22 G HN 0.938 nan 8.290 nan 0.000 0.557 23 H N 0.561 119.571 119.070 -0.100 0.000 3.001 23 H HA 0.288 4.842 4.556 -0.003 0.000 0.334 23 H C 1.434 176.758 175.328 -0.007 0.000 1.034 23 H CA 0.169 56.106 56.048 -0.184 0.000 1.420 23 H CB 0.065 29.782 29.762 -0.076 0.000 1.405 23 H HN 0.321 nan 8.280 nan 0.000 0.593 24 F N 1.999 122.068 119.950 0.198 0.000 2.293 24 F HA -0.106 4.419 4.527 -0.003 0.000 0.297 24 F C 2.299 178.341 175.800 0.404 0.000 1.089 24 F CA 0.746 58.859 58.000 0.189 0.000 1.377 24 F CB -0.217 38.787 39.000 0.008 0.000 1.051 24 F HN 0.669 nan 8.300 nan 0.000 0.511 25 D N 0.360 121.503 120.400 1.238 0.000 2.325 25 D HA -0.010 4.628 4.640 -0.003 0.000 0.225 25 D C -0.093 176.267 176.300 0.100 0.000 1.096 25 D CA 0.433 54.761 54.000 0.547 0.000 0.844 25 D CB 0.276 41.469 40.800 0.655 0.000 0.925 25 D HN 0.329 nan 8.370 nan 0.000 0.513 26 T N -2.209 112.338 114.554 -0.012 0.000 2.909 26 T HA 0.540 4.888 4.350 -0.003 0.000 0.299 26 T C -0.389 174.289 174.700 -0.036 0.000 1.073 26 T CA -0.880 61.184 62.100 -0.059 0.000 0.999 26 T CB 1.853 70.635 68.868 -0.142 0.000 1.098 26 T HN -0.060 nan 8.240 nan 0.000 0.477 27 L N 3.097 124.294 121.223 -0.044 0.000 2.289 27 L HA 0.561 4.899 4.340 -0.003 0.000 0.285 27 L C 1.002 177.928 176.870 0.094 0.000 1.049 27 L CA -0.753 54.069 54.840 -0.031 0.000 0.804 27 L CB 1.646 43.670 42.059 -0.058 0.000 1.195 27 L HN 1.006 nan 8.230 nan 0.000 0.428 28 S N 1.964 117.698 115.700 0.056 0.000 2.652 28 S HA 0.213 4.682 4.470 -0.003 0.000 0.270 28 S C 0.967 175.503 174.600 -0.107 0.000 1.243 28 S CA -0.675 57.550 58.200 0.042 0.000 0.999 28 S CB 1.528 64.733 63.200 0.009 0.000 0.973 28 S HN 0.703 nan 8.310 nan 0.000 0.544 29 K N 1.310 121.469 120.400 -0.402 0.000 2.089 29 K HA -0.158 4.160 4.320 -0.003 0.000 0.210 29 K C 2.052 178.414 176.600 -0.396 0.000 1.048 29 K CA 1.939 57.668 56.287 -0.929 0.000 0.926 29 K CB -1.213 30.693 32.500 -0.991 0.000 0.714 29 K HN 0.841 nan 8.250 nan 0.000 0.448 30 G N 0.547 109.218 108.800 -0.215 0.000 2.421 30 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.216 30 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.216 30 G C 1.068 175.937 174.900 -0.051 0.000 1.171 30 G CA 1.004 46.039 45.100 -0.109 0.000 0.775 30 G HN 0.492 nan 8.290 nan 0.000 0.543 31 E N -0.111 120.074 120.200 -0.026 0.000 2.106 31 E HA -0.058 4.291 4.350 -0.003 0.000 0.192 31 E C 2.364 178.971 176.600 0.012 0.000 0.984 31 E CA 0.602 57.024 56.400 0.037 0.000 0.806 31 E CB -0.171 29.552 29.700 0.038 0.000 0.750 31 E HN 0.347 nan 8.360 nan 0.000 0.458 32 L N 1.889 123.097 121.223 -0.024 0.000 2.093 32 L HA -0.166 4.172 4.340 -0.003 0.000 0.208 32 L C 2.328 179.179 176.870 -0.032 0.000 1.085 32 L CA 1.773 56.611 54.840 -0.003 0.000 0.755 32 L CB -0.257 41.861 42.059 0.099 0.000 0.904 32 L HN -0.079 nan 8.230 nan 0.000 0.435 33 K N -0.859 119.508 120.400 -0.055 0.000 2.074 33 K HA -0.261 4.058 4.320 -0.003 0.000 0.209 33 K C 2.082 178.668 176.600 -0.023 0.000 1.048 33 K CA 2.054 58.316 56.287 -0.043 0.000 0.926 33 K CB -0.200 32.265 32.500 -0.059 0.000 0.713 33 K HN 0.509 nan 8.250 nan 0.000 0.444 34 Q N 0.421 120.223 119.800 0.004 0.000 2.016 34 Q HA -0.146 4.192 4.340 -0.003 0.000 0.200 34 Q C 2.290 178.245 176.000 -0.076 0.000 0.978 34 Q CA 1.717 57.559 55.803 0.066 0.000 0.833 34 Q CB -0.209 28.669 28.738 0.234 0.000 0.895 34 Q HN 0.421 nan 8.270 nan 0.000 0.427 35 L N 0.639 121.640 121.223 -0.370 0.000 1.990 35 L HA -0.263 4.075 4.340 -0.003 0.000 0.213 35 L C 2.156 178.839 176.870 -0.312 0.000 1.072 35 L CA 1.379 55.722 54.840 -0.828 0.000 0.755 35 L CB -0.253 41.406 42.059 -0.666 0.000 0.889 35 L HN 0.239 nan 8.230 nan 0.000 0.432 36 L N -0.565 120.577 121.223 -0.134 0.000 1.970 36 L HA -0.249 4.089 4.340 -0.003 0.000 0.212 36 L C 2.677 179.528 176.870 -0.032 0.000 1.071 36 L CA 2.237 57.049 54.840 -0.046 0.000 0.751 36 L CB -1.149 40.907 42.059 -0.005 0.000 0.889 36 L HN 0.477 nan 8.230 nan 0.000 0.432 37 T N -2.904 111.636 114.554 -0.023 0.000 2.915 37 T HA -0.197 4.151 4.350 -0.003 0.000 0.269 37 T C 1.828 176.538 174.700 0.017 0.000 1.071 37 T CA 1.160 63.262 62.100 0.004 0.000 1.132 37 T CB -0.087 68.788 68.868 0.012 0.000 0.878 37 T HN 0.229 nan 8.240 nan 0.000 0.479 38 K N 0.313 120.725 120.400 0.019 0.000 2.276 38 K HA 0.097 4.415 4.320 -0.003 0.000 0.198 38 K C 2.024 178.655 176.600 0.051 0.000 1.052 38 K CA 0.360 56.682 56.287 0.059 0.000 0.984 38 K CB 0.390 32.969 32.500 0.133 0.000 0.836 38 K HN 0.163 nan 8.250 nan 0.000 0.490 39 E N 0.049 120.254 120.200 0.008 0.000 2.452 39 E HA 0.058 4.406 4.350 -0.003 0.000 0.197 39 E C 0.609 177.228 176.600 0.031 0.000 1.022 39 E CA 0.408 56.826 56.400 0.029 0.000 0.890 39 E CB 0.808 30.512 29.700 0.007 0.000 0.918 39 E HN 0.253 nan 8.360 nan 0.000 0.496 40 L N 0.100 121.334 121.223 0.019 0.000 3.366 40 L HA 0.359 4.697 4.340 -0.003 0.000 0.304 40 L C 1.483 178.373 176.870 0.033 0.000 1.292 40 L CA -0.153 54.704 54.840 0.028 0.000 1.012 40 L CB 0.668 42.737 42.059 0.016 0.000 1.414 40 L HN -0.082 nan 8.230 nan 0.000 0.603 41 A N 0.229 123.068 122.820 0.032 0.000 2.070 41 A HA -0.085 4.233 4.320 -0.003 0.000 0.220 41 A C 1.514 179.122 177.584 0.040 0.000 1.159 41 A CA 1.272 53.328 52.037 0.032 0.000 0.656 41 A CB -0.249 18.768 19.000 0.029 0.000 0.800 41 A HN 0.554 nan 8.150 nan 0.000 0.453 42 N N -1.014 117.715 118.700 0.049 0.000 2.273 42 N HA 0.059 4.797 4.740 -0.003 0.000 0.231 42 N C 0.214 175.798 175.510 0.123 0.000 1.134 42 N CA 0.611 53.697 53.050 0.059 0.000 0.856 42 N CB 0.761 39.261 38.487 0.023 0.000 1.068 42 N HN 0.374 nan 8.380 nan 0.000 0.510 43 T N 0.013 114.632 114.554 0.109 0.000 3.075 43 T HA 0.331 4.679 4.350 -0.003 0.000 0.251 43 T C 0.748 175.486 174.700 0.064 0.000 0.979 43 T CA 0.230 62.406 62.100 0.127 0.000 1.033 43 T CB 1.069 69.990 68.868 0.088 0.000 1.104 43 T HN 0.004 nan 8.240 nan 0.000 0.473 44 I N 3.649 124.243 120.570 0.039 0.000 2.330 44 I HA 0.289 4.458 4.170 -0.003 0.000 0.289 44 I C -0.320 175.812 176.117 0.025 0.000 1.001 44 I CA -1.152 60.158 61.300 0.016 0.000 1.193 44 I CB 1.216 39.218 38.000 0.003 0.000 1.345 44 I HN -0.011 nan 8.210 nan 0.000 0.461 45 K N 5.556 125.970 120.400 0.023 0.000 2.485 45 K HA 0.050 4.368 4.320 -0.003 0.000 0.277 45 K C 0.281 176.893 176.600 0.020 0.000 0.990 45 K CA 0.042 56.346 56.287 0.028 0.000 0.994 45 K CB -0.113 32.405 32.500 0.030 0.000 0.906 45 K HN 0.720 nan 8.250 nan 0.000 0.488 46 N N -0.187 118.526 118.700 0.022 0.000 2.753 46 N HA -0.230 4.508 4.740 -0.003 0.000 0.251 46 N C 0.485 176.004 175.510 0.016 0.000 1.097 46 N CA 0.418 53.479 53.050 0.017 0.000 0.786 46 N CB -0.820 37.675 38.487 0.014 0.000 1.137 46 N HN 0.547 nan 8.380 nan 0.000 0.566 47 I N 1.277 121.857 120.570 0.017 0.000 2.953 47 I HA -0.183 3.985 4.170 -0.003 0.000 0.271 47 I C 1.787 177.912 176.117 0.014 0.000 1.286 47 I CA 1.582 62.891 61.300 0.015 0.000 1.449 47 I CB -0.037 37.972 38.000 0.016 0.000 1.086 47 I HN 0.130 nan 8.210 nan 0.000 0.483 48 K N 0.111 120.519 120.400 0.014 0.000 2.366 48 K HA -0.026 4.292 4.320 -0.003 0.000 0.198 48 K C 0.026 176.632 176.600 0.010 0.000 1.044 48 K CA 0.261 56.555 56.287 0.012 0.000 0.973 48 K CB -0.085 32.423 32.500 0.013 0.000 0.767 48 K HN 0.310 nan 8.250 nan 0.000 0.475 49 D N 1.848 122.254 120.400 0.011 0.000 2.371 49 D HA -0.021 4.617 4.640 -0.003 0.000 0.256 49 D C 0.810 177.116 176.300 0.010 0.000 1.193 49 D CA 0.230 54.236 54.000 0.010 0.000 0.881 49 D CB 1.448 42.255 40.800 0.011 0.000 1.143 49 D HN -0.056 nan 8.370 nan 0.000 0.473 50 K N 2.479 122.883 120.400 0.007 0.000 2.097 50 K HA -0.321 3.998 4.320 -0.003 0.000 0.214 50 K C 1.626 178.233 176.600 0.012 0.000 1.052 50 K CA 1.817 58.107 56.287 0.005 0.000 0.932 50 K CB 0.016 32.518 32.500 0.003 0.000 0.716 50 K HN 0.451 nan 8.250 nan 0.000 0.455 51 A N 0.359 123.188 122.820 0.014 0.000 1.933 51 A HA -0.102 4.216 4.320 -0.003 0.000 0.218 51 A C 2.256 179.854 177.584 0.024 0.000 1.175 51 A CA 1.613 53.662 52.037 0.019 0.000 0.628 51 A CB -0.498 18.512 19.000 0.016 0.000 0.814 51 A HN 0.206 nan 8.150 nan 0.000 0.444 52 V N 0.094 120.020 119.914 0.020 0.000 2.343 52 V HA -0.270 3.848 4.120 -0.003 0.000 0.247 52 V C 2.410 178.524 176.094 0.034 0.000 1.051 52 V CA 2.061 64.374 62.300 0.022 0.000 1.036 52 V CB -0.615 31.218 31.823 0.016 0.000 0.654 52 V HN 0.581 nan 8.190 nan 0.000 0.451 53 I N 0.289 120.877 120.570 0.031 0.000 2.179 53 I HA -0.261 3.907 4.170 -0.003 0.000 0.242 53 I C 2.337 178.503 176.117 0.081 0.000 1.088 53 I CA 2.133 63.458 61.300 0.041 0.000 1.357 53 I CB -0.396 37.611 38.000 0.013 0.000 1.051 53 I HN 0.377 nan 8.210 nan 0.000 0.409 54 D N 0.602 121.044 120.400 0.069 0.000 2.178 54 D HA -0.269 4.369 4.640 -0.003 0.000 0.201 54 D C 2.122 178.505 176.300 0.139 0.000 0.980 54 D CA 1.309 55.379 54.000 0.118 0.000 0.842 54 D CB 0.027 40.874 40.800 0.079 0.000 0.948 54 D HN 0.366 nan 8.370 nan 0.000 0.472 55 E N -0.285 119.965 120.200 0.084 0.000 2.072 55 E HA -0.120 4.228 4.350 -0.003 0.000 0.190 55 E C 2.258 178.894 176.600 0.060 0.000 0.982 55 E CA 0.543 56.978 56.400 0.058 0.000 0.803 55 E CB -0.098 29.620 29.700 0.030 0.000 0.755 55 E HN 0.383 nan 8.360 nan 0.000 0.453 56 I N 0.602 121.217 120.570 0.075 0.000 2.226 56 I HA -0.231 3.937 4.170 -0.003 0.000 0.245 56 I C 2.318 178.501 176.117 0.111 0.000 1.100 56 I CA 0.886 62.228 61.300 0.069 0.000 1.374 56 I CB -0.302 37.737 38.000 0.065 0.000 1.057 56 I HN 0.187 nan 8.210 nan 0.000 0.413 57 F N 1.807 121.762 119.950 0.009 0.000 2.069 57 F HA -0.285 4.240 4.527 -0.003 0.000 0.298 57 F C 2.649 178.457 175.800 0.013 0.000 1.113 57 F CA 1.721 59.731 58.000 0.018 0.000 1.214 57 F CB -0.448 38.563 39.000 0.018 0.000 0.978 57 F HN 0.055 nan 8.300 nan 0.000 0.474 58 Q N 0.129 119.908 119.800 -0.034 0.000 2.297 58 Q HA -0.104 4.234 4.340 -0.003 0.000 0.208 58 Q C 2.408 178.308 176.000 -0.167 0.000 0.981 58 Q CA 1.319 57.029 55.803 -0.155 0.000 0.876 58 Q CB -1.096 27.635 28.738 -0.012 0.000 0.921 58 Q HN 0.603 nan 8.270 nan 0.000 0.446 59 G N -0.170 108.565 108.800 -0.109 0.000 2.492 59 G HA2 -0.032 3.927 3.960 -0.003 0.000 0.214 59 G HA3 -0.032 3.927 3.960 -0.003 0.000 0.214 59 G C 1.487 176.321 174.900 -0.110 0.000 1.147 59 G CA -0.110 44.936 45.100 -0.090 0.000 0.809 59 G HN 0.226 nan 8.290 nan 0.000 0.533 60 L N 0.436 121.584 121.223 -0.126 0.000 2.179 60 L HA 0.088 4.426 4.340 -0.003 0.000 0.208 60 L C 1.273 178.050 176.870 -0.155 0.000 1.096 60 L CA 0.462 55.237 54.840 -0.107 0.000 0.779 60 L CB -0.073 41.958 42.059 -0.048 0.000 0.922 60 L HN 0.082 nan 8.230 nan 0.000 0.443 61 D N 0.891 121.117 120.400 -0.290 0.000 2.885 61 D HA 0.112 4.750 4.640 -0.003 0.000 0.234 61 D C 1.457 177.651 176.300 -0.177 0.000 1.129 61 D CA 0.374 54.197 54.000 -0.295 0.000 0.991 61 D CB 0.602 41.070 40.800 -0.553 0.000 1.137 61 D HN 0.169 nan 8.370 nan 0.000 0.459 62 A N 2.584 125.333 122.820 -0.118 0.000 1.940 62 A HA -0.311 4.007 4.320 -0.003 0.000 0.221 62 A C 1.841 179.386 177.584 -0.065 0.000 1.190 62 A CA 1.994 53.983 52.037 -0.082 0.000 0.647 62 A CB -0.571 18.392 19.000 -0.063 0.000 0.821 62 A HN 0.608 nan 8.150 nan 0.000 0.457 63 N N -1.400 117.265 118.700 -0.058 0.000 2.268 63 N HA 0.015 4.753 4.740 -0.003 0.000 0.204 63 N C 0.026 175.513 175.510 -0.039 0.000 1.124 63 N CA 0.669 53.696 53.050 -0.038 0.000 0.838 63 N CB -0.092 38.382 38.487 -0.022 0.000 0.994 63 N HN 0.415 nan 8.380 nan 0.000 0.489 64 Q N 0.045 119.808 119.800 -0.062 0.000 2.461 64 Q HA -0.180 4.158 4.340 -0.003 0.000 0.273 64 Q C -0.547 175.440 176.000 -0.022 0.000 1.163 64 Q CA 1.462 57.234 55.803 -0.051 0.000 0.929 64 Q CB -2.062 26.657 28.738 -0.032 0.000 1.334 64 Q HN 0.849 nan 8.270 nan 0.000 0.499 65 D N -0.524 119.866 120.400 -0.017 0.000 2.328 65 D HA 0.044 4.682 4.640 -0.003 0.000 0.221 65 D C 0.295 176.622 176.300 0.045 0.000 1.072 65 D CA 0.169 54.178 54.000 0.014 0.000 0.850 65 D CB 0.380 41.190 40.800 0.017 0.000 0.922 65 D HN 0.174 nan 8.370 nan 0.000 0.516 66 E N -0.807 119.421 120.200 0.046 0.000 3.413 66 E HA -0.166 4.182 4.350 -0.003 0.000 0.300 66 E C -0.508 176.238 176.600 0.242 0.000 0.891 66 E CA 0.722 57.223 56.400 0.168 0.000 1.050 66 E CB -1.587 28.208 29.700 0.158 0.000 1.534 66 E HN 0.547 nan 8.360 nan 0.000 0.436 67 Q N -0.504 119.373 119.800 0.128 0.000 2.397 67 Q HA 0.559 4.897 4.340 -0.003 0.000 0.275 67 Q C -0.198 175.865 176.000 0.107 0.000 1.090 67 Q CA -0.724 55.172 55.803 0.155 0.000 0.809 67 Q CB 2.670 31.459 28.738 0.085 0.000 1.362 67 Q HN -0.038 nan 8.270 nan 0.000 0.431 68 V N 3.413 123.434 119.914 0.178 0.000 2.304 68 V HA 0.112 4.231 4.120 -0.003 0.000 0.269 68 V C -0.097 176.133 176.094 0.226 0.000 1.036 68 V CA -0.591 61.810 62.300 0.168 0.000 0.840 68 V CB 0.826 32.805 31.823 0.260 0.000 1.036 68 V HN 0.718 nan 8.190 nan 0.000 0.466 69 D N 2.963 123.467 120.400 0.173 0.000 2.433 69 D HA 0.081 4.719 4.640 -0.003 0.000 0.255 69 D C 1.049 177.497 176.300 0.246 0.000 1.226 69 D CA -0.644 53.496 54.000 0.233 0.000 1.015 69 D CB 0.657 41.519 40.800 0.103 0.000 1.091 69 D HN 0.224 nan 8.370 nan 0.000 0.527 70 F N -0.306 119.646 119.950 0.003 0.000 2.134 70 F HA -0.137 4.389 4.527 -0.002 0.000 0.299 70 F C 2.395 178.105 175.800 -0.151 0.000 1.097 70 F CA 1.586 59.334 58.000 -0.420 0.000 1.264 70 F CB -0.172 38.507 39.000 -0.535 0.000 1.001 70 F HN 0.274 nan 8.300 nan 0.000 0.479 71 Q N 0.424 120.179 119.800 -0.076 0.000 2.170 71 Q HA -0.187 4.151 4.340 -0.003 0.000 0.203 71 Q C 1.966 177.869 176.000 -0.161 0.000 0.976 71 Q CA 1.999 57.721 55.803 -0.135 0.000 0.858 71 Q CB -0.174 28.552 28.738 -0.021 0.000 0.907 71 Q HN 0.556 nan 8.270 nan 0.000 0.433 72 E N -0.973 119.181 120.200 -0.077 0.000 2.208 72 E HA -0.144 4.205 4.350 -0.003 0.000 0.193 72 E C 1.478 178.047 176.600 -0.053 0.000 0.988 72 E CA 0.538 56.905 56.400 -0.054 0.000 0.828 72 E CB -0.183 29.512 29.700 -0.007 0.000 0.763 72 E HN 0.373 nan 8.360 nan 0.000 0.478 73 F N 1.494 121.284 119.950 -0.266 0.000 2.171 73 F HA -0.174 4.351 4.527 -0.003 0.000 0.300 73 F C 2.012 177.601 175.800 -0.351 0.000 1.090 73 F CA 1.017 58.855 58.000 -0.271 0.000 1.293 73 F CB 0.065 38.801 39.000 -0.440 0.000 1.013 73 F HN -0.090 nan 8.300 nan 0.000 0.486 74 I N -0.471 119.791 120.570 -0.515 0.000 2.315 74 I HA -0.383 3.786 4.170 -0.003 0.000 0.251 74 I C 2.484 178.380 176.117 -0.369 0.000 1.125 74 I CA 1.368 62.369 61.300 -0.498 0.000 1.392 74 I CB -0.599 37.160 38.000 -0.401 0.000 1.065 74 I HN 0.105 nan 8.210 nan 0.000 0.424 75 S N 0.573 116.104 115.700 -0.282 0.000 2.383 75 S HA -0.210 4.258 4.470 -0.003 0.000 0.229 75 S C 1.903 176.356 174.600 -0.245 0.000 1.030 75 S CA 1.527 59.598 58.200 -0.214 0.000 1.002 75 S CB -0.326 62.781 63.200 -0.155 0.000 0.829 75 S HN 0.392 nan 8.310 nan 0.000 0.467 76 L N 1.107 122.130 121.223 -0.333 0.000 2.217 76 L HA 0.066 4.404 4.340 -0.003 0.000 0.211 76 L C 2.000 178.650 176.870 -0.366 0.000 1.107 76 L CA 1.143 55.790 54.840 -0.322 0.000 0.783 76 L CB -0.272 41.599 42.059 -0.313 0.000 0.919 76 L HN 0.090 nan 8.230 nan 0.000 0.442 77 V N 0.027 119.649 119.914 -0.486 0.000 2.427 77 V HA -0.232 3.886 4.120 -0.003 0.000 0.248 77 V C 2.765 178.725 176.094 -0.224 0.000 1.051 77 V CA 1.508 63.590 62.300 -0.365 0.000 1.048 77 V CB -0.941 30.672 31.823 -0.349 0.000 0.666 77 V HN 0.605 nan 8.190 nan 0.000 0.456 78 A N -0.156 122.536 122.820 -0.215 0.000 1.902 78 A HA -0.169 4.149 4.320 -0.003 0.000 0.217 78 A C 2.164 179.665 177.584 -0.137 0.000 1.181 78 A CA 1.831 53.774 52.037 -0.156 0.000 0.623 78 A CB -0.495 18.418 19.000 -0.145 0.000 0.818 78 A HN 0.482 nan 8.150 nan 0.000 0.443 79 I N -0.229 120.255 120.570 -0.143 0.000 2.142 79 I HA -0.295 3.873 4.170 -0.003 0.000 0.240 79 I C 3.004 179.053 176.117 -0.114 0.000 1.078 79 I CA 1.174 62.401 61.300 -0.123 0.000 1.343 79 I CB -0.305 37.626 38.000 -0.115 0.000 1.046 79 I HN 0.353 nan 8.210 nan 0.000 0.405 80 A N 0.379 123.130 122.820 -0.115 0.000 1.908 80 A HA -0.232 4.086 4.320 -0.003 0.000 0.218 80 A C 2.364 179.905 177.584 -0.072 0.000 1.181 80 A CA 1.585 53.570 52.037 -0.086 0.000 0.627 80 A CB -0.998 17.950 19.000 -0.087 0.000 0.818 80 A HN 0.457 nan 8.150 nan 0.000 0.445 81 L N -1.050 120.124 121.223 -0.081 0.000 2.191 81 L HA -0.168 4.171 4.340 -0.003 0.000 0.212 81 L C 2.540 179.382 176.870 -0.047 0.000 1.103 81 L CA 1.782 56.588 54.840 -0.057 0.000 0.769 81 L CB -0.223 41.792 42.059 -0.074 0.000 0.908 81 L HN 0.503 nan 8.230 nan 0.000 0.438 82 K N -0.487 119.865 120.400 -0.080 0.000 2.103 82 K HA -0.129 4.189 4.320 -0.003 0.000 0.204 82 K C 2.016 178.562 176.600 -0.090 0.000 1.052 82 K CA 1.102 57.338 56.287 -0.086 0.000 0.945 82 K CB 0.003 32.428 32.500 -0.126 0.000 0.722 82 K HN 0.340 nan 8.250 nan 0.000 0.443 83 A N 1.031 123.777 122.820 -0.122 0.000 1.872 83 A HA -0.034 4.284 4.320 -0.003 0.000 0.214 83 A C 2.329 179.764 177.584 -0.248 0.000 1.187 83 A CA 1.621 53.543 52.037 -0.191 0.000 0.614 83 A CB -0.881 18.021 19.000 -0.164 0.000 0.826 83 A HN 0.417 nan 8.150 nan 0.000 0.442 84 A N -1.078 121.675 122.820 -0.113 0.000 1.948 84 A HA -0.277 4.041 4.320 -0.003 0.000 0.220 84 A C 2.123 179.749 177.584 0.070 0.000 1.177 84 A CA 1.897 53.943 52.037 0.014 0.000 0.636 84 A CB -1.008 18.050 19.000 0.097 0.000 0.815 84 A HN 0.784 nan 8.150 nan 0.000 0.449 85 H N -2.591 116.469 119.070 -0.018 0.000 2.423 85 H HA -0.165 4.389 4.556 -0.003 0.000 0.297 85 H C 1.925 177.311 175.328 0.095 0.000 1.075 85 H CA 1.915 57.981 56.048 0.030 0.000 1.342 85 H CB -0.181 29.585 29.762 0.008 0.000 1.395 85 H HN 0.585 nan 8.280 nan 0.000 0.530 86 Y N 1.858 122.069 120.300 -0.148 0.000 2.114 86 Y HA -0.183 4.365 4.550 -0.002 0.000 0.284 86 Y C 1.344 177.148 175.900 -0.160 0.000 1.143 86 Y CA 1.400 59.392 58.100 -0.180 0.000 1.135 86 Y CB -0.686 37.688 38.460 -0.144 0.000 0.980 86 Y HN 0.273 nan 8.280 nan 0.000 0.499 87 H N 0.000 119.134 119.070 0.107 0.000 2.539 87 H HA 0.000 4.554 4.556 -0.003 0.000 0.296 87 H CA 0.000 56.024 56.048 -0.040 0.000 1.023 87 H CB 0.000 29.757 29.762 -0.009 0.000 1.292 87 H HN 0.000 nan 8.280 nan 0.000 0.496