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 3mq1_1_C DATA FIRST_RESID 32 DATA SEQUENCE NSLMERIHEQ IKKGELALFY LQEQINHFEE KPTKEMKDKI VAEMDTIIAM DATA SEQUENCE IDGVRGVLDR LMQRKDLDIF EQYNLEMAKK SGDILERDLK KEEARVKKIE DATA SEQUENCE V 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 32 N HA 0.000 nan 4.740 nan 0.000 0.220 32 N C 0.000 175.513 175.510 0.006 0.000 1.280 32 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 32 N CB 0.000 nan 38.487 nan 0.000 1.341 33 S N -1.704 114.001 115.700 0.008 0.000 3.762 33 S HA -0.211 4.259 4.470 -0.000 0.000 0.627 33 S C 1.416 176.026 174.600 0.017 0.000 2.389 33 S CA 1.587 59.794 58.200 0.011 0.000 3.978 33 S CB -1.586 61.620 63.200 0.010 0.000 0.234 33 S HN 1.608 nan 8.310 nan 0.000 0.960 34 L N 1.208 122.441 121.223 0.018 0.000 2.093 34 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 34 L C 2.790 179.680 176.870 0.032 0.000 1.085 34 L CA 2.091 56.945 54.840 0.022 0.000 0.755 34 L CB -0.394 41.676 42.059 0.019 0.000 0.904 34 L HN 0.710 nan 8.230 nan 0.000 0.435 35 M N 0.395 120.014 119.600 0.032 0.000 2.149 35 M HA -0.241 4.239 4.480 -0.000 0.000 0.261 35 M C 2.488 178.826 176.300 0.064 0.000 1.064 35 M CA 2.293 57.620 55.300 0.044 0.000 1.102 35 M CB -0.189 32.428 32.600 0.029 0.000 1.369 35 M HN 0.338 nan 8.290 nan 0.000 0.408 36 E N 0.945 121.171 120.200 0.043 0.000 2.077 36 E HA -0.225 4.125 4.350 -0.000 0.000 0.193 36 E C 1.836 178.489 176.600 0.088 0.000 0.989 36 E CA 1.862 58.294 56.400 0.052 0.000 0.800 36 E CB -0.734 28.981 29.700 0.025 0.000 0.746 36 E HN 0.731 nan 8.360 nan 0.000 0.452 37 R N -0.521 120.015 120.500 0.061 0.000 2.062 37 R HA 0.165 4.505 4.340 -0.000 0.000 0.229 37 R C 2.656 178.989 176.300 0.055 0.000 1.128 37 R CA 1.264 57.394 56.100 0.050 0.000 0.960 37 R CB -0.382 29.936 30.300 0.030 0.000 0.855 37 R HN 0.417 nan 8.270 nan 0.000 0.432 38 I N 0.036 120.641 120.570 0.058 0.000 2.264 38 I HA -0.317 3.853 4.170 -0.000 0.000 0.248 38 I C 2.510 178.665 176.117 0.064 0.000 1.111 38 I CA 1.573 62.903 61.300 0.050 0.000 1.382 38 I CB -0.424 37.605 38.000 0.049 0.000 1.060 38 I HN 0.258 nan 8.210 nan 0.000 0.418 39 H N 1.611 120.687 119.070 0.011 0.000 2.270 39 H HA -0.245 4.311 4.556 -0.000 0.000 0.299 39 H C 2.200 177.536 175.328 0.014 0.000 1.077 39 H CA 2.385 58.441 56.048 0.014 0.000 1.294 39 H CB -0.145 29.627 29.762 0.016 0.000 1.371 39 H HN 0.464 nan 8.280 nan 0.000 0.491 40 E N -0.443 119.775 120.200 0.030 0.000 2.209 40 E HA -0.289 4.061 4.350 -0.000 0.000 0.196 40 E C 2.236 178.799 176.600 -0.062 0.000 0.993 40 E CA 1.267 57.647 56.400 -0.033 0.000 0.819 40 E CB -0.185 29.546 29.700 0.052 0.000 0.745 40 E HN 0.481 nan 8.360 nan 0.000 0.477 41 Q N 1.103 120.881 119.800 -0.036 0.000 2.119 41 Q HA -0.054 4.286 4.340 -0.000 0.000 0.201 41 Q C 1.999 177.966 176.000 -0.055 0.000 0.972 41 Q CA 1.627 57.411 55.803 -0.033 0.000 0.847 41 Q CB -0.066 28.664 28.738 -0.013 0.000 0.903 41 Q HN 0.518 nan 8.270 nan 0.000 0.433 42 I N -0.251 120.267 120.570 -0.087 0.000 2.500 42 I HA -0.162 4.008 4.170 -0.000 0.000 0.252 42 I C 2.503 178.552 176.117 -0.113 0.000 1.142 42 I CA 1.096 62.340 61.300 -0.093 0.000 1.451 42 I CB -0.510 37.431 38.000 -0.099 0.000 1.093 42 I HN 0.207 nan 8.210 nan 0.000 0.430 43 K N 1.669 121.960 120.400 -0.182 0.000 2.103 43 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 43 K C 1.971 178.542 176.600 -0.048 0.000 1.048 43 K CA 1.580 57.783 56.287 -0.140 0.000 0.930 43 K CB -0.829 31.563 32.500 -0.179 0.000 0.716 43 K HN 0.397 nan 8.250 nan 0.000 0.444 44 K N -0.639 119.733 120.400 -0.046 0.000 2.097 44 K HA -0.062 4.258 4.320 -0.000 0.000 0.206 44 K C 2.585 179.181 176.600 -0.006 0.000 1.049 44 K CA 1.099 57.372 56.287 -0.022 0.000 0.933 44 K CB -0.329 32.152 32.500 -0.031 0.000 0.717 44 K HN 0.453 nan 8.250 nan 0.000 0.442 45 G N 1.380 110.171 108.800 -0.015 0.000 2.422 45 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.218 45 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.218 45 G C 1.361 176.271 174.900 0.017 0.000 1.146 45 G CA 0.714 45.809 45.100 -0.007 0.000 0.769 45 G HN 0.393 nan 8.290 nan 0.000 0.547 46 E N -0.041 120.180 120.200 0.036 0.000 2.072 46 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 46 E C 2.506 179.240 176.600 0.223 0.000 0.985 46 E CA 0.461 56.920 56.400 0.098 0.000 0.801 46 E CB -0.172 29.601 29.700 0.122 0.000 0.750 46 E HN 0.451 nan 8.360 nan 0.000 0.452 47 L N 0.440 121.779 121.223 0.194 0.000 2.046 47 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 47 L C 2.701 179.708 176.870 0.227 0.000 1.077 47 L CA 0.990 55.974 54.840 0.240 0.000 0.747 47 L CB -0.519 41.605 42.059 0.108 0.000 0.896 47 L HN 0.208 nan 8.230 nan 0.000 0.432 48 A N 0.174 123.064 122.820 0.118 0.000 1.986 48 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 48 A C 2.250 179.918 177.584 0.139 0.000 1.171 48 A CA 1.548 53.644 52.037 0.098 0.000 0.640 48 A CB -0.636 18.381 19.000 0.028 0.000 0.811 48 A HN 0.386 nan 8.150 nan 0.000 0.451 49 L N -2.470 118.800 121.223 0.078 0.000 2.023 49 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 49 L C 2.444 179.302 176.870 -0.020 0.000 1.073 49 L CA 1.217 56.040 54.840 -0.027 0.000 0.745 49 L CB -0.691 41.270 42.059 -0.164 0.000 0.900 49 L HN 0.346 nan 8.230 nan 0.000 0.435 50 F N -0.805 119.188 119.950 0.073 0.000 2.161 50 F HA -0.292 4.235 4.527 -0.000 0.000 0.300 50 F C 2.539 178.399 175.800 0.100 0.000 1.089 50 F CA 1.649 59.691 58.000 0.071 0.000 1.282 50 F CB -0.728 38.312 39.000 0.068 0.000 1.010 50 F HN -0.004 nan 8.300 nan 0.000 0.485 51 Y N 0.076 120.491 120.300 0.191 0.000 2.181 51 Y HA -0.224 4.326 4.550 -0.000 0.000 0.288 51 Y C 2.308 178.259 175.900 0.085 0.000 1.146 51 Y CA 1.327 59.498 58.100 0.119 0.000 1.164 51 Y CB -0.524 37.985 38.460 0.082 0.000 0.982 51 Y HN 0.045 nan 8.280 nan 0.000 0.515 52 L N 0.695 122.015 121.223 0.161 0.000 2.042 52 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 52 L C 2.372 179.235 176.870 -0.012 0.000 1.076 52 L CA 2.273 57.142 54.840 0.049 0.000 0.749 52 L CB -1.112 40.974 42.059 0.044 0.000 0.893 52 L HN 0.364 nan 8.230 nan 0.000 0.432 53 Q N -0.362 119.442 119.800 0.005 0.000 2.181 53 Q HA -0.217 4.123 4.340 -0.000 0.000 0.205 53 Q C 1.985 177.996 176.000 0.018 0.000 0.980 53 Q CA 1.851 57.655 55.803 0.002 0.000 0.862 53 Q CB -0.173 28.574 28.738 0.015 0.000 0.905 53 Q HN 0.568 nan 8.270 nan 0.000 0.429 54 E N 0.099 120.308 120.200 0.015 0.000 2.072 54 E HA -0.157 4.193 4.350 -0.000 0.000 0.190 54 E C 2.012 178.681 176.600 0.115 0.000 0.982 54 E CA 1.062 57.502 56.400 0.068 0.000 0.803 54 E CB -0.181 29.520 29.700 0.001 0.000 0.755 54 E HN 0.607 nan 8.360 nan 0.000 0.453 55 Q N 0.307 120.074 119.800 -0.054 0.000 2.096 55 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 55 Q C 2.372 178.430 176.000 0.096 0.000 0.982 55 Q CA 1.245 57.042 55.803 -0.008 0.000 0.850 55 Q CB -0.188 28.510 28.738 -0.066 0.000 0.901 55 Q HN 0.317 nan 8.270 nan 0.000 0.422 56 I N 0.721 121.314 120.570 0.039 0.000 2.286 56 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 56 I C 2.617 178.793 176.117 0.099 0.000 1.104 56 I CA 1.090 62.421 61.300 0.051 0.000 1.397 56 I CB -1.051 36.939 38.000 -0.017 0.000 1.072 56 I HN 0.324 nan 8.210 nan 0.000 0.417 57 N N 0.656 119.377 118.700 0.035 0.000 2.104 57 N HA -0.258 4.482 4.740 -0.000 0.000 0.190 57 N C 1.816 177.258 175.510 -0.112 0.000 1.024 57 N CA 2.139 55.152 53.050 -0.061 0.000 0.853 57 N CB -1.055 37.345 38.487 -0.146 0.000 1.008 57 N HN 0.528 nan 8.380 nan 0.000 0.424 58 H N -2.421 116.676 119.070 0.044 0.000 2.525 58 H HA 0.272 4.827 4.556 -0.000 0.000 0.275 58 H C 1.633 176.996 175.328 0.058 0.000 0.984 58 H CA 0.458 56.525 56.048 0.032 0.000 1.264 58 H CB -0.070 29.697 29.762 0.008 0.000 1.432 58 H HN 0.552 nan 8.280 nan 0.000 0.549 59 F N 1.822 121.813 119.950 0.070 0.000 2.234 59 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 59 F C 1.754 177.562 175.800 0.014 0.000 1.087 59 F CA 1.252 59.272 58.000 0.033 0.000 1.340 59 F CB 0.154 39.164 39.000 0.016 0.000 1.031 59 F HN 0.129 nan 8.300 nan 0.000 0.500 60 E N -0.124 120.161 120.200 0.141 0.000 2.347 60 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 60 E C 2.198 178.776 176.600 -0.036 0.000 1.008 60 E CA 0.817 57.247 56.400 0.050 0.000 0.852 60 E CB -0.177 29.560 29.700 0.061 0.000 0.783 60 E HN 0.703 nan 8.360 nan 0.000 0.505 61 E N 1.564 121.739 120.200 -0.041 0.000 2.051 61 E HA -0.011 4.339 4.350 -0.000 0.000 0.189 61 E C 1.422 177.971 176.600 -0.085 0.000 0.979 61 E CA 1.473 57.846 56.400 -0.045 0.000 0.803 61 E CB -0.392 29.304 29.700 -0.006 0.000 0.761 61 E HN 0.196 nan 8.360 nan 0.000 0.451 62 K N 1.506 121.824 120.400 -0.138 0.000 2.687 62 K HA 0.551 4.871 4.320 -0.000 0.000 0.197 62 K C -2.891 173.471 176.600 -0.397 0.000 1.049 62 K CA -1.500 54.674 56.287 -0.188 0.000 1.030 62 K CB 0.601 33.033 32.500 -0.113 0.000 1.261 62 K HN 0.118 nan 8.250 nan 0.000 0.565 63 P HA 0.132 nan 4.420 nan 0.000 0.254 63 P C 0.084 177.040 177.300 -0.574 0.000 1.467 63 P CA 0.665 63.234 63.100 -0.885 0.000 1.281 63 P CB 0.213 31.658 31.700 -0.425 0.000 1.754 64 T N 0.756 114.977 114.554 -0.555 0.000 2.743 64 T HA 0.445 4.795 4.350 -0.000 0.000 0.293 64 T C 1.511 176.248 174.700 0.061 0.000 0.945 64 T CA -0.453 61.554 62.100 -0.155 0.000 1.030 64 T CB 0.327 69.153 68.868 -0.070 0.000 0.912 64 T HN 0.155 nan 8.240 nan 0.000 0.483 65 K N 1.746 122.194 120.400 0.079 0.000 2.281 65 K HA 0.120 4.440 4.320 -0.000 0.000 0.203 65 K C 2.217 178.900 176.600 0.138 0.000 1.046 65 K CA 2.018 58.392 56.287 0.145 0.000 0.938 65 K CB -1.427 31.122 32.500 0.081 0.000 0.737 65 K HN 0.950 nan 8.250 nan 0.000 0.458 66 E N -0.054 120.209 120.200 0.105 0.000 2.150 66 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 66 E C 1.962 178.632 176.600 0.116 0.000 0.985 66 E CA 1.785 58.236 56.400 0.086 0.000 0.814 66 E CB -0.429 29.305 29.700 0.057 0.000 0.752 66 E HN 0.672 nan 8.360 nan 0.000 0.466 67 M N 0.357 120.077 119.600 0.200 0.000 2.394 67 M HA 0.090 4.570 4.480 -0.000 0.000 0.266 67 M C 2.261 178.664 176.300 0.172 0.000 1.098 67 M CA 1.819 57.259 55.300 0.233 0.000 1.149 67 M CB 0.276 33.096 32.600 0.366 0.000 1.369 67 M HN 0.212 nan 8.290 nan 0.000 0.450 68 K N 0.813 121.377 120.400 0.273 0.000 2.009 68 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 68 K C 1.909 178.479 176.600 -0.049 0.000 1.049 68 K CA 2.512 58.781 56.287 -0.030 0.000 0.929 68 K CB -1.803 30.796 32.500 0.166 0.000 0.714 68 K HN 0.706 nan 8.250 nan 0.000 0.440 69 D N -0.061 120.353 120.400 0.022 0.000 2.218 69 D HA -0.113 4.527 4.640 -0.000 0.000 0.204 69 D C 2.035 178.332 176.300 -0.004 0.000 0.976 69 D CA 1.729 55.733 54.000 0.006 0.000 0.853 69 D CB -0.393 40.422 40.800 0.024 0.000 0.939 69 D HN 0.628 nan 8.370 nan 0.000 0.481 70 K N -0.423 119.981 120.400 0.006 0.000 2.021 70 K HA 0.036 4.355 4.320 -0.000 0.000 0.205 70 K C 2.314 178.905 176.600 -0.016 0.000 1.047 70 K CA 0.674 56.966 56.287 0.008 0.000 0.943 70 K CB -0.163 32.358 32.500 0.035 0.000 0.725 70 K HN 0.389 nan 8.250 nan 0.000 0.439 71 I N 1.247 121.784 120.570 -0.055 0.000 2.163 71 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 71 I C 2.304 178.370 176.117 -0.084 0.000 1.085 71 I CA 1.129 62.376 61.300 -0.089 0.000 1.347 71 I CB -0.315 37.563 38.000 -0.202 0.000 1.044 71 I HN 0.024 nan 8.210 nan 0.000 0.408 72 V N 1.234 121.088 119.914 -0.100 0.000 2.282 72 V HA -0.354 3.766 4.120 -0.000 0.000 0.249 72 V C 2.776 178.844 176.094 -0.045 0.000 1.057 72 V CA 2.136 64.391 62.300 -0.076 0.000 1.032 72 V CB -1.138 30.643 31.823 -0.070 0.000 0.645 72 V HN 0.536 nan 8.190 nan 0.000 0.447 73 A N -0.338 122.464 122.820 -0.031 0.000 1.908 73 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 73 A C 2.164 179.739 177.584 -0.015 0.000 1.181 73 A CA 2.130 54.156 52.037 -0.018 0.000 0.627 73 A CB -0.508 18.487 19.000 -0.008 0.000 0.818 73 A HN 0.673 nan 8.150 nan 0.000 0.445 74 E N -0.565 119.628 120.200 -0.012 0.000 2.077 74 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 74 E C 2.137 178.730 176.600 -0.013 0.000 0.989 74 E CA 1.481 57.879 56.400 -0.004 0.000 0.800 74 E CB -0.320 29.388 29.700 0.013 0.000 0.746 74 E HN 0.683 nan 8.360 nan 0.000 0.452 75 M N 0.973 120.558 119.600 -0.025 0.000 2.117 75 M HA -0.159 4.321 4.480 -0.000 0.000 0.262 75 M C 1.534 177.818 176.300 -0.028 0.000 1.065 75 M CA 1.201 56.482 55.300 -0.031 0.000 1.114 75 M CB -0.288 32.284 32.600 -0.045 0.000 1.361 75 M HN -0.034 nan 8.290 nan 0.000 0.408 76 D N 0.116 120.500 120.400 -0.026 0.000 2.178 76 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 76 D C 1.971 178.260 176.300 -0.019 0.000 0.980 76 D CA 1.413 55.399 54.000 -0.022 0.000 0.842 76 D CB -0.446 40.342 40.800 -0.021 0.000 0.948 76 D HN 0.314 nan 8.370 nan 0.000 0.472 77 T N 0.848 115.393 114.554 -0.016 0.000 2.737 77 T HA -0.029 4.321 4.350 -0.000 0.000 0.265 77 T C 2.223 176.913 174.700 -0.016 0.000 1.038 77 T CA 0.517 62.609 62.100 -0.014 0.000 1.144 77 T CB -0.163 68.698 68.868 -0.011 0.000 0.866 77 T HN 0.153 nan 8.240 nan 0.000 0.434 78 I N 0.731 121.290 120.570 -0.017 0.000 2.226 78 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 78 I C 2.284 178.387 176.117 -0.023 0.000 1.100 78 I CA 1.359 62.647 61.300 -0.020 0.000 1.374 78 I CB -0.457 37.530 38.000 -0.021 0.000 1.057 78 I HN 0.218 nan 8.210 nan 0.000 0.413 79 I N 0.914 121.470 120.570 -0.024 0.000 2.226 79 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 79 I C 2.784 178.889 176.117 -0.021 0.000 1.100 79 I CA 1.301 62.586 61.300 -0.024 0.000 1.374 79 I CB -0.484 37.501 38.000 -0.025 0.000 1.057 79 I HN 0.176 nan 8.210 nan 0.000 0.413 80 A N 0.627 123.435 122.820 -0.019 0.000 2.019 80 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 80 A C 2.569 180.143 177.584 -0.017 0.000 1.164 80 A CA 2.275 54.302 52.037 -0.017 0.000 0.644 80 A CB -0.751 18.240 19.000 -0.015 0.000 0.805 80 A HN 0.383 nan 8.150 nan 0.000 0.449 81 M N -0.450 119.139 119.600 -0.018 0.000 2.160 81 M HA 0.164 4.644 4.480 -0.000 0.000 0.264 81 M C 2.350 178.637 176.300 -0.021 0.000 1.073 81 M CA 1.793 57.081 55.300 -0.019 0.000 1.142 81 M CB -1.598 30.991 32.600 -0.019 0.000 1.358 81 M HN 0.427 nan 8.290 nan 0.000 0.422 82 I N 0.544 121.100 120.570 -0.023 0.000 2.163 82 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 82 I C 2.153 178.256 176.117 -0.025 0.000 1.085 82 I CA 1.655 62.940 61.300 -0.026 0.000 1.347 82 I CB -0.826 37.157 38.000 -0.028 0.000 1.044 82 I HN 0.421 nan 8.210 nan 0.000 0.408 83 D N 0.972 121.358 120.400 -0.022 0.000 2.149 83 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 83 D C 2.146 178.434 176.300 -0.020 0.000 0.990 83 D CA 1.567 55.554 54.000 -0.021 0.000 0.839 83 D CB -0.509 40.280 40.800 -0.019 0.000 0.948 83 D HN 0.436 nan 8.370 nan 0.000 0.460 84 G N 0.427 109.216 108.800 -0.019 0.000 2.394 84 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.215 84 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.215 84 G C 1.857 176.745 174.900 -0.019 0.000 1.165 84 G CA 0.494 45.583 45.100 -0.018 0.000 0.784 84 G HN 0.236 nan 8.290 nan 0.000 0.535 85 V N 0.787 120.688 119.914 -0.022 0.000 2.343 85 V HA -0.156 3.964 4.120 -0.000 0.000 0.247 85 V C 2.756 178.834 176.094 -0.027 0.000 1.051 85 V CA 2.042 64.327 62.300 -0.024 0.000 1.036 85 V CB -0.482 31.325 31.823 -0.027 0.000 0.654 85 V HN 0.410 nan 8.190 nan 0.000 0.451 86 R N 0.525 121.009 120.500 -0.027 0.000 2.096 86 R HA -0.177 4.163 4.340 -0.000 0.000 0.240 86 R C 2.345 178.630 176.300 -0.025 0.000 1.139 86 R CA 2.021 58.104 56.100 -0.028 0.000 0.952 86 R CB -0.845 29.439 30.300 -0.026 0.000 0.854 86 R HN 0.525 nan 8.270 nan 0.000 0.436 87 G N -0.159 108.628 108.800 -0.021 0.000 2.450 87 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.220 87 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.220 87 G C 1.352 176.241 174.900 -0.018 0.000 1.130 87 G CA 0.988 46.077 45.100 -0.018 0.000 0.760 87 G HN 0.272 nan 8.290 nan 0.000 0.557 88 V N 0.668 120.570 119.914 -0.020 0.000 2.488 88 V HA 0.011 4.131 4.120 -0.000 0.000 0.246 88 V C 2.796 178.876 176.094 -0.023 0.000 1.046 88 V CA 0.953 63.241 62.300 -0.019 0.000 1.053 88 V CB -0.324 31.487 31.823 -0.019 0.000 0.679 88 V HN 0.323 nan 8.190 nan 0.000 0.458 89 L N -0.037 121.169 121.223 -0.028 0.000 2.141 89 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 89 L C 2.248 179.100 176.870 -0.031 0.000 1.094 89 L CA 1.236 56.056 54.840 -0.034 0.000 0.763 89 L CB -0.652 41.382 42.059 -0.042 0.000 0.908 89 L HN 0.324 nan 8.230 nan 0.000 0.437 90 D N 0.156 120.540 120.400 -0.026 0.000 2.144 90 D HA -0.114 4.526 4.640 -0.000 0.000 0.200 90 D C 2.331 178.620 176.300 -0.018 0.000 0.978 90 D CA 0.996 54.983 54.000 -0.022 0.000 0.833 90 D CB -0.046 40.743 40.800 -0.019 0.000 0.961 90 D HN 0.255 nan 8.370 nan 0.000 0.470 91 R N -0.037 120.453 120.500 -0.017 0.000 2.092 91 R HA -0.036 4.304 4.340 -0.000 0.000 0.231 91 R C 2.114 178.406 176.300 -0.013 0.000 1.119 91 R CA 0.435 56.527 56.100 -0.013 0.000 0.970 91 R CB -0.274 30.018 30.300 -0.012 0.000 0.864 91 R HN 0.123 nan 8.270 nan 0.000 0.440 92 L N 0.593 121.806 121.223 -0.017 0.000 2.109 92 L HA 0.008 4.348 4.340 -0.000 0.000 0.207 92 L C 1.852 178.711 176.870 -0.017 0.000 1.086 92 L CA 1.631 56.460 54.840 -0.017 0.000 0.760 92 L CB -0.153 41.893 42.059 -0.022 0.000 0.910 92 L HN 0.121 nan 8.230 nan 0.000 0.437 93 M N -0.896 118.691 119.600 -0.020 0.000 2.630 93 M HA -0.103 4.377 4.480 -0.000 0.000 0.254 93 M C 2.183 178.476 176.300 -0.011 0.000 1.092 93 M CA 1.222 56.510 55.300 -0.019 0.000 1.087 93 M CB -0.474 32.112 32.600 -0.024 0.000 1.453 93 M HN 0.547 nan 8.290 nan 0.000 0.509 94 Q N 1.239 121.033 119.800 -0.010 0.000 2.311 94 Q HA 0.021 4.361 4.340 -0.000 0.000 0.203 94 Q C 1.056 177.054 176.000 -0.003 0.000 0.954 94 Q CA 0.662 56.461 55.803 -0.006 0.000 0.885 94 Q CB -0.497 28.237 28.738 -0.007 0.000 0.963 94 Q HN 0.558 nan 8.270 nan 0.000 0.471 95 R N 0.864 121.362 120.500 -0.004 0.000 2.694 95 R HA 0.182 4.522 4.340 -0.000 0.000 0.268 95 R C -0.045 176.256 176.300 0.002 0.000 1.061 95 R CA -0.134 55.965 56.100 -0.000 0.000 1.133 95 R CB 0.440 30.740 30.300 -0.001 0.000 1.020 95 R HN 0.096 nan 8.270 nan 0.000 0.475 96 K N 2.077 122.480 120.400 0.005 0.000 2.618 96 K HA 0.055 4.375 4.320 -0.000 0.000 0.207 96 K C -0.330 176.276 176.600 0.010 0.000 1.058 96 K CA 0.149 56.441 56.287 0.007 0.000 1.086 96 K CB 0.467 32.971 32.500 0.006 0.000 0.827 96 K HN 0.600 nan 8.250 nan 0.000 0.481 97 D N -0.343 120.064 120.400 0.011 0.000 2.673 97 D HA 0.073 4.713 4.640 -0.000 0.000 0.278 97 D C 0.010 176.321 176.300 0.019 0.000 1.393 97 D CA -0.319 53.690 54.000 0.014 0.000 0.805 97 D CB -0.183 40.624 40.800 0.012 0.000 1.110 97 D HN -0.010 nan 8.370 nan 0.000 0.476 98 L N 1.631 122.866 121.223 0.019 0.000 2.289 98 L HA 0.339 4.679 4.340 -0.000 0.000 0.285 98 L C 0.322 177.215 176.870 0.038 0.000 1.049 98 L CA -1.069 53.785 54.840 0.024 0.000 0.804 98 L CB 1.130 43.197 42.059 0.013 0.000 1.195 98 L HN -0.021 nan 8.230 nan 0.000 0.428 99 D N 1.846 122.280 120.400 0.056 0.000 2.371 99 D HA 0.086 4.726 4.640 -0.000 0.000 0.242 99 D C 1.103 177.461 176.300 0.098 0.000 1.218 99 D CA -0.362 53.684 54.000 0.077 0.000 0.945 99 D CB 1.028 41.886 40.800 0.097 0.000 1.137 99 D HN 0.401 nan 8.370 nan 0.000 0.464 100 I N -0.922 119.713 120.570 0.108 0.000 2.335 100 I HA -0.207 3.963 4.170 -0.000 0.000 0.251 100 I C 1.831 178.068 176.117 0.199 0.000 1.129 100 I CA 0.993 62.366 61.300 0.122 0.000 1.402 100 I CB -0.373 37.684 38.000 0.095 0.000 1.069 100 I HN 0.354 nan 8.210 nan 0.000 0.424 101 F N 1.860 121.843 119.950 0.055 0.000 2.206 101 F HA -0.120 4.407 4.527 -0.000 0.000 0.298 101 F C 2.341 178.224 175.800 0.138 0.000 1.090 101 F CA 1.461 59.513 58.000 0.087 0.000 1.323 101 F CB -0.279 38.747 39.000 0.043 0.000 1.028 101 F HN 0.033 nan 8.300 nan 0.000 0.492 102 E N -0.266 119.938 120.200 0.005 0.000 2.106 102 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 102 E C 2.121 178.673 176.600 -0.079 0.000 0.984 102 E CA 1.337 57.676 56.400 -0.102 0.000 0.806 102 E CB -0.215 29.480 29.700 -0.009 0.000 0.750 102 E HN 0.590 nan 8.360 nan 0.000 0.458 103 Q N -0.115 119.686 119.800 0.001 0.000 2.084 103 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 103 Q C 2.019 178.022 176.000 0.005 0.000 0.978 103 Q CA 1.527 57.336 55.803 0.009 0.000 0.844 103 Q CB -0.335 28.430 28.738 0.045 0.000 0.898 103 Q HN 0.366 nan 8.270 nan 0.000 0.426 104 Y N 2.310 122.564 120.300 -0.078 0.000 2.097 104 Y HA -0.269 4.281 4.550 0.000 0.000 0.282 104 Y C 1.845 177.666 175.900 -0.132 0.000 1.152 104 Y CA 1.761 59.818 58.100 -0.072 0.000 1.136 104 Y CB -0.329 38.124 38.460 -0.011 0.000 0.975 104 Y HN 0.083 nan 8.280 nan 0.000 0.498 105 N N 0.620 119.127 118.700 -0.323 0.000 2.149 105 N HA -0.196 4.544 4.740 -0.000 0.000 0.188 105 N C 1.923 177.252 175.510 -0.302 0.000 1.019 105 N CA 1.785 54.591 53.050 -0.407 0.000 0.857 105 N CB -0.540 37.711 38.487 -0.393 0.000 0.997 105 N HN 0.456 nan 8.380 nan 0.000 0.426 106 L N 1.136 122.230 121.223 -0.215 0.000 2.093 106 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 106 L C 2.126 178.904 176.870 -0.154 0.000 1.085 106 L CA 1.032 55.782 54.840 -0.149 0.000 0.755 106 L CB -0.326 41.674 42.059 -0.098 0.000 0.904 106 L HN 0.183 nan 8.230 nan 0.000 0.435 107 E N -0.297 119.796 120.200 -0.178 0.000 2.077 107 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 107 E C 2.341 178.819 176.600 -0.204 0.000 0.989 107 E CA 1.095 57.400 56.400 -0.159 0.000 0.800 107 E CB -0.053 29.569 29.700 -0.129 0.000 0.746 107 E HN 0.375 nan 8.360 nan 0.000 0.452 108 M N 0.495 119.889 119.600 -0.343 0.000 2.086 108 M HA -0.132 4.348 4.480 -0.000 0.000 0.261 108 M C 2.552 178.738 176.300 -0.189 0.000 1.067 108 M CA 1.324 56.434 55.300 -0.316 0.000 1.116 108 M CB -1.054 31.251 32.600 -0.492 0.000 1.348 108 M HN 0.110 nan 8.290 nan 0.000 0.407 109 A N 0.317 123.030 122.820 -0.178 0.000 1.883 109 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 109 A C 2.323 179.853 177.584 -0.091 0.000 1.186 109 A CA 2.222 54.190 52.037 -0.116 0.000 0.624 109 A CB -0.747 18.189 19.000 -0.106 0.000 0.822 109 A HN 0.522 nan 8.150 nan 0.000 0.444 110 K N -0.243 120.102 120.400 -0.092 0.000 2.097 110 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 110 K C 2.165 178.726 176.600 -0.064 0.000 1.050 110 K CA 1.698 57.943 56.287 -0.070 0.000 0.938 110 K CB -0.162 32.300 32.500 -0.064 0.000 0.718 110 K HN 0.467 nan 8.250 nan 0.000 0.442 111 K N 0.098 120.453 120.400 -0.076 0.000 2.025 111 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 111 K C 2.199 178.766 176.600 -0.055 0.000 1.049 111 K CA 1.537 57.787 56.287 -0.062 0.000 0.933 111 K CB -0.201 32.258 32.500 -0.070 0.000 0.714 111 K HN 0.054 nan 8.250 nan 0.000 0.438 112 S N -0.277 115.386 115.700 -0.063 0.000 2.383 112 S HA -0.099 4.371 4.470 -0.000 0.000 0.229 112 S C 1.936 176.509 174.600 -0.046 0.000 1.030 112 S CA 1.563 59.733 58.200 -0.051 0.000 1.002 112 S CB -0.545 62.623 63.200 -0.053 0.000 0.829 112 S HN 0.579 nan 8.310 nan 0.000 0.467 113 G N 0.719 109.490 108.800 -0.048 0.000 2.408 113 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.217 113 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.217 113 G C 1.165 176.042 174.900 -0.039 0.000 1.150 113 G CA 0.997 46.071 45.100 -0.043 0.000 0.776 113 G HN 0.503 nan 8.290 nan 0.000 0.542 114 D N 0.573 120.950 120.400 -0.038 0.000 2.144 114 D HA -0.044 4.596 4.640 -0.000 0.000 0.200 114 D C 2.533 178.814 176.300 -0.031 0.000 0.978 114 D CA 0.388 54.368 54.000 -0.033 0.000 0.833 114 D CB -0.091 40.690 40.800 -0.032 0.000 0.961 114 D HN 0.371 nan 8.370 nan 0.000 0.470 115 I N 0.236 120.786 120.570 -0.033 0.000 2.202 115 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 115 I C 2.292 178.389 176.117 -0.035 0.000 1.091 115 I CA 0.458 61.740 61.300 -0.031 0.000 1.368 115 I CB -0.140 37.842 38.000 -0.030 0.000 1.058 115 I HN 0.010 nan 8.210 nan 0.000 0.410 116 L N 1.126 122.326 121.223 -0.039 0.000 2.079 116 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 116 L C 2.389 179.234 176.870 -0.042 0.000 1.081 116 L CA 1.918 56.731 54.840 -0.045 0.000 0.752 116 L CB -0.709 41.321 42.059 -0.048 0.000 0.896 116 L HN 0.249 nan 8.230 nan 0.000 0.433 117 E N -0.885 119.293 120.200 -0.037 0.000 2.150 117 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 117 E C 2.255 178.837 176.600 -0.031 0.000 0.985 117 E CA 0.709 57.089 56.400 -0.033 0.000 0.814 117 E CB 0.018 29.700 29.700 -0.030 0.000 0.752 117 E HN 0.500 nan 8.360 nan 0.000 0.466 118 R N 0.500 120.982 120.500 -0.030 0.000 2.073 118 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 118 R C 1.872 178.154 176.300 -0.029 0.000 1.134 118 R CA 1.647 57.731 56.100 -0.027 0.000 0.952 118 R CB -0.185 30.100 30.300 -0.024 0.000 0.850 118 R HN 0.200 nan 8.270 nan 0.000 0.433 119 D N 0.591 120.971 120.400 -0.033 0.000 2.219 119 D HA -0.086 4.554 4.640 -0.000 0.000 0.205 119 D C 1.955 178.231 176.300 -0.040 0.000 0.970 119 D CA 0.860 54.838 54.000 -0.036 0.000 0.851 119 D CB -0.042 40.733 40.800 -0.042 0.000 0.943 119 D HN 0.193 nan 8.370 nan 0.000 0.488 120 L N 0.445 121.643 121.223 -0.041 0.000 2.044 120 L HA -0.096 4.244 4.340 -0.000 0.000 0.205 120 L C 2.294 179.140 176.870 -0.040 0.000 1.075 120 L CA 1.073 55.887 54.840 -0.043 0.000 0.747 120 L CB -0.221 41.813 42.059 -0.042 0.000 0.903 120 L HN -0.067 nan 8.230 nan 0.000 0.435 121 K N 0.449 120.828 120.400 -0.034 0.000 2.148 121 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 121 K C 2.417 178.999 176.600 -0.029 0.000 1.050 121 K CA 1.550 57.818 56.287 -0.031 0.000 0.942 121 K CB -0.191 32.293 32.500 -0.026 0.000 0.724 121 K HN 0.256 nan 8.250 nan 0.000 0.446 122 K N 1.319 121.702 120.400 -0.028 0.000 2.296 122 K HA -0.105 4.215 4.320 -0.000 0.000 0.200 122 K C 1.794 178.378 176.600 -0.028 0.000 1.048 122 K CA 1.561 57.833 56.287 -0.025 0.000 0.966 122 K CB -0.224 32.263 32.500 -0.022 0.000 0.754 122 K HN 0.164 nan 8.250 nan 0.000 0.466 123 E N 0.463 120.642 120.200 -0.035 0.000 2.102 123 E HA -0.065 4.285 4.350 -0.000 0.000 0.190 123 E C 2.005 178.576 176.600 -0.049 0.000 0.971 123 E CA 1.113 57.489 56.400 -0.040 0.000 0.821 123 E CB 0.087 29.760 29.700 -0.046 0.000 0.777 123 E HN 0.654 nan 8.360 nan 0.000 0.460 124 E N -0.193 119.976 120.200 -0.052 0.000 2.110 124 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 124 E C 1.820 178.389 176.600 -0.050 0.000 0.988 124 E CA 1.063 57.426 56.400 -0.061 0.000 0.804 124 E CB -0.164 29.504 29.700 -0.054 0.000 0.745 124 E HN 0.313 nan 8.360 nan 0.000 0.458 125 A N 1.375 124.174 122.820 -0.036 0.000 1.930 125 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 125 A C 2.206 179.778 177.584 -0.021 0.000 1.175 125 A CA 1.404 53.426 52.037 -0.025 0.000 0.627 125 A CB -0.473 18.516 19.000 -0.020 0.000 0.815 125 A HN 0.202 nan 8.150 nan 0.000 0.443 126 R N -0.484 120.003 120.500 -0.022 0.000 2.090 126 R HA -0.036 4.304 4.340 -0.000 0.000 0.228 126 R C 1.859 178.153 176.300 -0.009 0.000 1.110 126 R CA 1.386 57.479 56.100 -0.011 0.000 0.973 126 R CB -0.252 30.042 30.300 -0.010 0.000 0.869 126 R HN 0.313 nan 8.270 nan 0.000 0.440 127 V N 1.497 121.388 119.914 -0.039 0.000 2.307 127 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 127 V C 2.033 178.102 176.094 -0.041 0.000 1.045 127 V CA 1.838 64.096 62.300 -0.070 0.000 1.024 127 V CB -0.347 31.371 31.823 -0.175 0.000 0.651 127 V HN 0.351 nan 8.190 nan 0.000 0.449 128 K N 0.016 120.392 120.400 -0.041 0.000 2.280 128 K HA -0.210 4.109 4.320 -0.000 0.000 0.202 128 K C 2.160 178.769 176.600 0.015 0.000 1.047 128 K CA 1.180 57.458 56.287 -0.015 0.000 0.942 128 K CB -0.158 32.330 32.500 -0.020 0.000 0.739 128 K HN 0.359 nan 8.250 nan 0.000 0.457 129 K N 1.330 121.739 120.400 0.016 0.000 2.288 129 K HA -0.003 4.317 4.320 -0.000 0.000 0.201 129 K C 0.289 176.916 176.600 0.045 0.000 1.048 129 K CA 0.277 56.578 56.287 0.025 0.000 0.956 129 K CB 0.169 32.679 32.500 0.016 0.000 0.746 129 K HN 0.044 nan 8.250 nan 0.000 0.461 130 I N 3.241 123.856 120.570 0.074 0.000 2.471 130 I HA -0.006 4.164 4.170 -0.000 0.000 0.294 130 I C 0.358 176.544 176.117 0.114 0.000 1.123 130 I CA -0.171 61.198 61.300 0.114 0.000 1.336 130 I CB 0.315 38.445 38.000 0.216 0.000 1.430 130 I HN 0.217 nan 8.210 nan 0.000 0.533 131 E N 6.203 126.444 120.200 0.067 0.000 2.392 131 E HA 0.607 4.957 4.350 -0.000 0.000 0.264 131 E C -0.071 176.556 176.600 0.045 0.000 1.024 131 E CA 0.447 56.878 56.400 0.051 0.000 0.903 131 E CB 0.929 30.646 29.700 0.029 0.000 0.963 131 E HN 0.759 nan 8.360 nan 0.000 0.432 132 V N 0.000 119.941 119.914 0.045 0.000 2.409 132 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 132 V CA 0.000 62.312 62.300 0.019 0.000 1.235 132 V CB 0.000 nan 31.823 nan 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556