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_E DATA FIRST_RESID 32 DATA SEQUENCE NSLMERIHEQ IKKGELALFY LQEQINHFEE KPTKEMKDKI VAEMDTIIAM DATA SEQUENCE IDGVRGVLDR LMQRKDLDIF EQYNLEMAKK SGDILERDLK KEEARVKKIE 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 0.000 175.506 175.510 -0.007 0.000 1.280 32 N CA 0.000 53.044 53.050 -0.009 0.000 0.885 32 N CB 0.000 nan 38.487 nan 0.000 1.341 33 S N -0.399 115.299 115.700 -0.003 0.000 2.402 33 S HA 0.038 4.508 4.470 -0.000 0.000 0.229 33 S C 2.867 177.472 174.600 0.008 0.000 1.021 33 S CA 1.904 60.105 58.200 0.001 0.000 0.974 33 S CB -0.719 62.482 63.200 0.002 0.000 0.800 33 S HN 1.507 nan 8.310 nan 0.000 0.484 34 L N 0.880 122.107 121.223 0.007 0.000 2.079 34 L HA 0.046 4.386 4.340 -0.000 0.000 0.210 34 L C 2.954 179.835 176.870 0.018 0.000 1.081 34 L CA 2.616 57.462 54.840 0.011 0.000 0.752 34 L CB -2.175 39.889 42.059 0.008 0.000 0.896 34 L HN 0.629 nan 8.230 nan 0.000 0.433 35 M N -0.557 119.053 119.600 0.017 0.000 2.287 35 M HA 0.213 4.693 4.480 -0.000 0.000 0.266 35 M C 2.429 178.757 176.300 0.047 0.000 1.079 35 M CA 2.360 57.677 55.300 0.028 0.000 1.146 35 M CB -1.879 30.731 32.600 0.016 0.000 1.374 35 M HN 0.885 nan 8.290 nan 0.000 0.435 36 E N 0.978 121.196 120.200 0.029 0.000 2.118 36 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 36 E C 2.065 178.714 176.600 0.082 0.000 0.992 36 E CA 1.790 58.215 56.400 0.041 0.000 0.804 36 E CB -0.936 28.768 29.700 0.006 0.000 0.741 36 E HN 0.870 nan 8.360 nan 0.000 0.458 37 R N -0.437 120.094 120.500 0.053 0.000 2.083 37 R HA -0.000 4.340 4.340 -0.000 0.000 0.237 37 R C 2.620 178.952 176.300 0.053 0.000 1.137 37 R CA 1.659 57.787 56.100 0.046 0.000 0.951 37 R CB -0.528 29.789 30.300 0.028 0.000 0.851 37 R HN 0.479 nan 8.270 nan 0.000 0.434 38 I N -0.141 120.464 120.570 0.057 0.000 2.226 38 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 38 I C 2.750 178.905 176.117 0.064 0.000 1.100 38 I CA 1.267 62.597 61.300 0.050 0.000 1.374 38 I CB -0.633 37.395 38.000 0.048 0.000 1.057 38 I HN 0.332 nan 8.210 nan 0.000 0.413 39 H N 1.726 120.801 119.070 0.008 0.000 2.319 39 H HA -0.182 4.374 4.556 -0.000 0.000 0.299 39 H C 1.962 177.296 175.328 0.010 0.000 1.092 39 H CA 1.777 57.831 56.048 0.011 0.000 1.302 39 H CB 0.162 29.930 29.762 0.010 0.000 1.373 39 H HN 0.299 nan 8.280 nan 0.000 0.497 40 E N 0.503 120.755 120.200 0.087 0.000 2.118 40 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 40 E C 2.289 178.865 176.600 -0.040 0.000 0.992 40 E CA 0.924 57.339 56.400 0.025 0.000 0.804 40 E CB -0.300 29.438 29.700 0.064 0.000 0.741 40 E HN 0.492 nan 8.360 nan 0.000 0.458 41 Q N 0.881 120.666 119.800 -0.024 0.000 2.079 41 Q HA -0.108 4.232 4.340 -0.000 0.000 0.200 41 Q C 2.288 178.258 176.000 -0.050 0.000 0.974 41 Q CA 1.880 57.666 55.803 -0.027 0.000 0.840 41 Q CB -0.576 28.156 28.738 -0.010 0.000 0.898 41 Q HN 0.370 nan 8.270 nan 0.000 0.430 42 I N 0.092 120.614 120.570 -0.080 0.000 2.315 42 I HA -0.149 4.021 4.170 -0.000 0.000 0.248 42 I C 2.279 178.329 176.117 -0.112 0.000 1.117 42 I CA 2.124 63.370 61.300 -0.090 0.000 1.404 42 I CB -1.326 36.612 38.000 -0.104 0.000 1.071 42 I HN 0.378 nan 8.210 nan 0.000 0.419 43 K N 0.304 120.590 120.400 -0.190 0.000 2.152 43 K HA -0.258 4.062 4.320 -0.000 0.000 0.206 43 K C 2.328 178.898 176.600 -0.051 0.000 1.048 43 K CA 1.894 58.092 56.287 -0.149 0.000 0.933 43 K CB -0.219 32.166 32.500 -0.193 0.000 0.721 43 K HN 0.706 nan 8.250 nan 0.000 0.447 44 K N -0.439 119.934 120.400 -0.044 0.000 2.026 44 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 44 K C 2.222 178.825 176.600 0.004 0.000 1.048 44 K CA 1.418 57.694 56.287 -0.018 0.000 0.929 44 K CB -0.353 32.132 32.500 -0.025 0.000 0.713 44 K HN 0.324 nan 8.250 nan 0.000 0.439 45 G N 1.486 110.285 108.800 -0.003 0.000 2.442 45 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.219 45 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.219 45 G C 1.378 176.305 174.900 0.043 0.000 1.141 45 G CA 0.939 46.045 45.100 0.011 0.000 0.763 45 G HN 0.423 nan 8.290 nan 0.000 0.554 46 E N 0.010 120.246 120.200 0.060 0.000 2.051 46 E HA -0.058 4.292 4.350 -0.000 0.000 0.192 46 E C 2.493 179.269 176.600 0.293 0.000 0.991 46 E CA 0.575 57.059 56.400 0.140 0.000 0.799 46 E CB -0.202 29.585 29.700 0.144 0.000 0.748 46 E HN 0.463 nan 8.360 nan 0.000 0.449 47 L N 0.347 121.701 121.223 0.218 0.000 2.201 47 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 47 L C 2.600 179.615 176.870 0.241 0.000 1.105 47 L CA 0.750 55.734 54.840 0.241 0.000 0.775 47 L CB -0.376 41.728 42.059 0.076 0.000 0.913 47 L HN 0.203 nan 8.230 nan 0.000 0.440 48 A N 0.254 123.161 122.820 0.144 0.000 1.972 48 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 48 A C 2.248 179.925 177.584 0.156 0.000 1.169 48 A CA 1.254 53.362 52.037 0.118 0.000 0.635 48 A CB -0.485 18.543 19.000 0.047 0.000 0.810 48 A HN 0.361 nan 8.150 nan 0.000 0.446 49 L N -2.277 119.015 121.223 0.115 0.000 2.044 49 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 49 L C 2.441 179.317 176.870 0.010 0.000 1.075 49 L CA 1.162 56.013 54.840 0.017 0.000 0.747 49 L CB -0.657 41.349 42.059 -0.088 0.000 0.903 49 L HN 0.348 nan 8.230 nan 0.000 0.435 50 F N -0.823 119.162 119.950 0.059 0.000 2.126 50 F HA -0.310 4.217 4.527 -0.000 0.000 0.299 50 F C 2.565 178.410 175.800 0.076 0.000 1.096 50 F CA 1.856 59.889 58.000 0.056 0.000 1.255 50 F CB -0.668 38.365 39.000 0.056 0.000 0.997 50 F HN -0.017 nan 8.300 nan 0.000 0.479 51 Y N 0.038 120.446 120.300 0.181 0.000 2.145 51 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 51 Y C 2.296 178.231 175.900 0.057 0.000 1.145 51 Y CA 1.302 59.462 58.100 0.100 0.000 1.148 51 Y CB -0.524 37.979 38.460 0.072 0.000 0.981 51 Y HN 0.039 nan 8.280 nan 0.000 0.507 52 L N 0.388 121.707 121.223 0.159 0.000 2.042 52 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 52 L C 2.559 179.405 176.870 -0.040 0.000 1.076 52 L CA 2.369 57.236 54.840 0.044 0.000 0.749 52 L CB -1.504 40.582 42.059 0.045 0.000 0.893 52 L HN 0.346 nan 8.230 nan 0.000 0.432 53 Q N -0.839 118.942 119.800 -0.033 0.000 2.170 53 Q HA -0.179 4.161 4.340 -0.000 0.000 0.203 53 Q C 2.116 178.088 176.000 -0.046 0.000 0.976 53 Q CA 1.680 57.455 55.803 -0.047 0.000 0.858 53 Q CB -0.406 28.295 28.738 -0.062 0.000 0.907 53 Q HN 0.730 nan 8.270 nan 0.000 0.433 54 E N 0.377 120.532 120.200 -0.076 0.000 2.107 54 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 54 E C 2.179 178.686 176.600 -0.156 0.000 0.982 54 E CA 1.434 57.764 56.400 -0.117 0.000 0.809 54 E CB -0.286 29.308 29.700 -0.177 0.000 0.756 54 E HN 0.721 nan 8.360 nan 0.000 0.459 55 Q N 0.370 120.035 119.800 -0.225 0.000 2.084 55 Q HA -0.096 4.244 4.340 -0.000 0.000 0.202 55 Q C 2.418 178.406 176.000 -0.019 0.000 0.978 55 Q CA 1.115 56.829 55.803 -0.148 0.000 0.844 55 Q CB -0.212 28.444 28.738 -0.138 0.000 0.898 55 Q HN 0.301 nan 8.270 nan 0.000 0.426 56 I N 1.245 121.798 120.570 -0.028 0.000 2.226 56 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 56 I C 1.698 177.871 176.117 0.092 0.000 1.100 56 I CA 0.884 62.196 61.300 0.020 0.000 1.374 56 I CB -0.447 37.538 38.000 -0.026 0.000 1.057 56 I HN 0.226 nan 8.210 nan 0.000 0.413 57 N N 0.618 119.338 118.700 0.035 0.000 2.069 57 N HA -0.227 4.513 4.740 -0.000 0.000 0.191 57 N C 2.102 177.637 175.510 0.042 0.000 1.031 57 N CA 2.078 55.148 53.050 0.034 0.000 0.852 57 N CB -1.308 37.183 38.487 0.007 0.000 1.018 57 N HN 0.617 nan 8.380 nan 0.000 0.423 58 H N -0.602 118.486 119.070 0.031 0.000 2.423 58 H HA 0.002 4.558 4.556 -0.000 0.000 0.297 58 H C 1.930 177.291 175.328 0.056 0.000 1.075 58 H CA 1.392 57.454 56.048 0.024 0.000 1.342 58 H CB -0.997 28.765 29.762 0.001 0.000 1.395 58 H HN 0.255 nan 8.280 nan 0.000 0.530 59 F N 1.511 121.439 119.950 -0.037 0.000 2.075 59 F HA -0.099 4.429 4.527 0.000 0.000 0.297 59 F C 2.442 178.230 175.800 -0.020 0.000 1.113 59 F CA 2.045 60.029 58.000 -0.026 0.000 1.218 59 F CB -0.210 38.775 39.000 -0.025 0.000 0.984 59 F HN 0.467 nan 8.300 nan 0.000 0.472 60 E N 0.113 120.382 120.200 0.115 0.000 2.097 60 E HA -0.271 4.079 4.350 -0.000 0.000 0.196 60 E C 2.336 178.879 176.600 -0.095 0.000 1.000 60 E CA 1.460 57.865 56.400 0.008 0.000 0.804 60 E CB -0.458 29.288 29.700 0.076 0.000 0.740 60 E HN 0.693 nan 8.360 nan 0.000 0.454 61 E N 1.305 121.465 120.200 -0.066 0.000 2.012 61 E HA -0.151 4.199 4.350 -0.000 0.000 0.197 61 E C 1.567 178.098 176.600 -0.115 0.000 1.007 61 E CA 1.960 58.318 56.400 -0.069 0.000 0.816 61 E CB -0.794 28.881 29.700 -0.042 0.000 0.762 61 E HN 0.284 nan 8.360 nan 0.000 0.451 62 K N 1.783 122.094 120.400 -0.148 0.000 2.562 62 K HA 0.557 4.877 4.320 -0.000 0.000 0.206 62 K C -2.830 173.582 176.600 -0.313 0.000 1.033 62 K CA -1.651 54.532 56.287 -0.173 0.000 1.029 62 K CB 0.458 32.895 32.500 -0.104 0.000 1.393 62 K HN 0.230 nan 8.250 nan 0.000 0.539 63 P HA 0.103 nan 4.420 nan 0.000 0.262 63 P C -0.165 176.865 177.300 -0.451 0.000 1.199 63 P CA 0.438 63.037 63.100 -0.836 0.000 0.763 63 P CB 0.791 32.134 31.700 -0.595 0.000 0.790 64 T N -1.178 113.162 114.554 -0.357 0.000 2.928 64 T HA 0.558 4.908 4.350 -0.000 0.000 0.296 64 T C 1.078 175.875 174.700 0.163 0.000 1.000 64 T CA -0.709 61.368 62.100 -0.038 0.000 0.989 64 T CB 1.516 70.385 68.868 0.002 0.000 1.005 64 T HN 0.173 nan 8.240 nan 0.000 0.442 65 K N 1.991 122.461 120.400 0.117 0.000 2.160 65 K HA -0.164 4.156 4.320 -0.000 0.000 0.206 65 K C 1.756 178.434 176.600 0.130 0.000 1.047 65 K CA 2.329 58.700 56.287 0.141 0.000 0.930 65 K CB -1.138 31.408 32.500 0.076 0.000 0.720 65 K HN 0.832 nan 8.250 nan 0.000 0.450 66 E N -0.563 119.700 120.200 0.104 0.000 2.106 66 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 66 E C 2.048 178.710 176.600 0.102 0.000 0.984 66 E CA 1.488 57.938 56.400 0.082 0.000 0.806 66 E CB -0.204 29.533 29.700 0.061 0.000 0.750 66 E HN 0.569 nan 8.360 nan 0.000 0.458 67 M N 0.829 120.532 119.600 0.172 0.000 2.200 67 M HA -0.072 4.408 4.480 -0.000 0.000 0.265 67 M C 1.920 178.271 176.300 0.086 0.000 1.066 67 M CA 1.619 57.035 55.300 0.194 0.000 1.127 67 M CB -0.072 32.743 32.600 0.358 0.000 1.379 67 M HN -0.043 nan 8.290 nan 0.000 0.420 68 K N -0.238 120.231 120.400 0.114 0.000 2.032 68 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 68 K C 1.297 177.834 176.600 -0.105 0.000 1.048 68 K CA 2.057 58.225 56.287 -0.197 0.000 0.927 68 K CB -0.324 32.152 32.500 -0.040 0.000 0.712 68 K HN 0.305 nan 8.250 nan 0.000 0.441 69 D N 0.745 121.137 120.400 -0.012 0.000 2.149 69 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 69 D C 1.760 178.049 176.300 -0.019 0.000 0.990 69 D CA 1.136 55.130 54.000 -0.011 0.000 0.839 69 D CB -0.043 40.766 40.800 0.014 0.000 0.948 69 D HN 0.358 nan 8.370 nan 0.000 0.460 70 K N 0.493 120.887 120.400 -0.010 0.000 1.991 70 K HA -0.054 4.266 4.320 -0.000 0.000 0.207 70 K C 2.279 178.862 176.600 -0.028 0.000 1.045 70 K CA 0.597 56.882 56.287 -0.002 0.000 0.937 70 K CB -0.116 32.400 32.500 0.026 0.000 0.720 70 K HN 0.036 nan 8.250 nan 0.000 0.438 71 I N 1.129 121.655 120.570 -0.073 0.000 2.127 71 I HA -0.309 3.861 4.170 -0.000 0.000 0.241 71 I C 2.353 178.412 176.117 -0.097 0.000 1.075 71 I CA 1.213 62.449 61.300 -0.105 0.000 1.334 71 I CB -0.404 37.464 38.000 -0.221 0.000 1.040 71 I HN 0.022 nan 8.210 nan 0.000 0.405 72 V N 1.251 121.095 119.914 -0.117 0.000 2.282 72 V HA -0.360 3.760 4.120 -0.000 0.000 0.249 72 V C 2.774 178.837 176.094 -0.052 0.000 1.057 72 V CA 2.196 64.444 62.300 -0.088 0.000 1.032 72 V CB -1.172 30.602 31.823 -0.083 0.000 0.645 72 V HN 0.544 nan 8.190 nan 0.000 0.447 73 A N -0.374 122.422 122.820 -0.039 0.000 1.883 73 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 73 A C 2.167 179.740 177.584 -0.018 0.000 1.186 73 A CA 2.128 54.151 52.037 -0.023 0.000 0.624 73 A CB -0.559 18.433 19.000 -0.013 0.000 0.822 73 A HN 0.659 nan 8.150 nan 0.000 0.444 74 E N -0.585 119.605 120.200 -0.016 0.000 2.077 74 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 74 E C 2.119 178.711 176.600 -0.015 0.000 0.989 74 E CA 1.516 57.913 56.400 -0.006 0.000 0.800 74 E CB -0.310 29.395 29.700 0.010 0.000 0.746 74 E HN 0.683 nan 8.360 nan 0.000 0.452 75 M N 0.795 120.378 119.600 -0.028 0.000 2.175 75 M HA -0.140 4.340 4.480 -0.000 0.000 0.264 75 M C 1.392 177.675 176.300 -0.028 0.000 1.063 75 M CA 1.107 56.387 55.300 -0.033 0.000 1.119 75 M CB -0.207 32.364 32.600 -0.048 0.000 1.377 75 M HN -0.043 nan 8.290 nan 0.000 0.415 76 D N 0.117 120.501 120.400 -0.027 0.000 2.219 76 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 76 D C 1.942 178.232 176.300 -0.017 0.000 0.970 76 D CA 1.283 55.270 54.000 -0.022 0.000 0.851 76 D CB -0.378 40.410 40.800 -0.021 0.000 0.943 76 D HN 0.290 nan 8.370 nan 0.000 0.488 77 T N 0.834 115.379 114.554 -0.015 0.000 2.701 77 T HA -0.037 4.313 4.350 -0.000 0.000 0.263 77 T C 2.199 176.892 174.700 -0.012 0.000 1.040 77 T CA 0.578 62.671 62.100 -0.011 0.000 1.147 77 T CB -0.177 68.686 68.868 -0.008 0.000 0.865 77 T HN 0.161 nan 8.240 nan 0.000 0.426 78 I N 0.759 121.322 120.570 -0.013 0.000 2.226 78 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 78 I C 2.243 178.351 176.117 -0.016 0.000 1.100 78 I CA 1.320 62.611 61.300 -0.014 0.000 1.374 78 I CB -0.513 37.477 38.000 -0.016 0.000 1.057 78 I HN 0.217 nan 8.210 nan 0.000 0.413 79 I N 0.954 121.513 120.570 -0.018 0.000 2.286 79 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 79 I C 2.849 178.957 176.117 -0.016 0.000 1.115 79 I CA 1.164 62.453 61.300 -0.018 0.000 1.392 79 I CB -0.493 37.495 38.000 -0.020 0.000 1.065 79 I HN 0.179 nan 8.210 nan 0.000 0.418 80 A N 0.917 123.728 122.820 -0.014 0.000 1.908 80 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 80 A C 2.692 180.270 177.584 -0.011 0.000 1.181 80 A CA 2.845 54.875 52.037 -0.012 0.000 0.627 80 A CB -0.927 18.067 19.000 -0.011 0.000 0.818 80 A HN 0.350 nan 8.150 nan 0.000 0.445 81 M N -0.114 119.480 119.600 -0.011 0.000 2.067 81 M HA 0.009 4.489 4.480 -0.000 0.000 0.260 81 M C 2.398 178.691 176.300 -0.011 0.000 1.069 81 M CA 2.219 57.512 55.300 -0.010 0.000 1.117 81 M CB -1.898 30.696 32.600 -0.010 0.000 1.334 81 M HN 0.466 nan 8.290 nan 0.000 0.407 82 I N 0.489 121.051 120.570 -0.013 0.000 2.248 82 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 82 I C 2.207 178.316 176.117 -0.014 0.000 1.107 82 I CA 1.654 62.945 61.300 -0.015 0.000 1.373 82 I CB -1.053 36.937 38.000 -0.017 0.000 1.055 82 I HN 0.451 nan 8.210 nan 0.000 0.418 83 D N 1.252 121.644 120.400 -0.013 0.000 2.087 83 D HA -0.164 4.476 4.640 -0.000 0.000 0.192 83 D C 2.231 178.525 176.300 -0.010 0.000 0.993 83 D CA 1.858 55.851 54.000 -0.012 0.000 0.828 83 D CB -0.778 40.016 40.800 -0.011 0.000 0.968 83 D HN 0.399 nan 8.370 nan 0.000 0.448 84 G N 0.454 109.249 108.800 -0.009 0.000 2.432 84 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.219 84 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.219 84 G C 1.864 176.759 174.900 -0.008 0.000 1.135 84 G CA 0.743 45.839 45.100 -0.008 0.000 0.767 84 G HN 0.234 nan 8.290 nan 0.000 0.550 85 V N 0.688 120.596 119.914 -0.009 0.000 2.295 85 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 85 V C 2.765 178.853 176.094 -0.010 0.000 1.049 85 V CA 2.125 64.420 62.300 -0.009 0.000 1.024 85 V CB -0.490 31.326 31.823 -0.010 0.000 0.648 85 V HN 0.431 nan 8.190 nan 0.000 0.447 86 R N 0.339 120.832 120.500 -0.012 0.000 2.091 86 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 86 R C 2.329 178.622 176.300 -0.011 0.000 1.136 86 R CA 1.952 58.044 56.100 -0.013 0.000 0.959 86 R CB -0.809 29.482 30.300 -0.015 0.000 0.856 86 R HN 0.532 nan 8.270 nan 0.000 0.437 87 G N 0.148 108.943 108.800 -0.009 0.000 2.446 87 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 87 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 87 G C 1.422 176.318 174.900 -0.006 0.000 1.168 87 G CA 1.025 46.120 45.100 -0.008 0.000 0.771 87 G HN 0.247 nan 8.290 nan 0.000 0.551 88 V N 1.041 120.951 119.914 -0.006 0.000 2.392 88 V HA -0.157 3.963 4.120 -0.000 0.000 0.249 88 V C 2.884 178.975 176.094 -0.004 0.000 1.059 88 V CA 1.486 63.784 62.300 -0.004 0.000 1.051 88 V CB -0.443 31.378 31.823 -0.003 0.000 0.658 88 V HN 0.345 nan 8.190 nan 0.000 0.455 89 L N -0.401 120.818 121.223 -0.006 0.000 2.044 89 L HA -0.113 4.227 4.340 -0.000 0.000 0.205 89 L C 2.365 179.231 176.870 -0.007 0.000 1.075 89 L CA 1.415 56.250 54.840 -0.007 0.000 0.747 89 L CB -0.800 41.252 42.059 -0.013 0.000 0.903 89 L HN 0.284 nan 8.230 nan 0.000 0.435 90 D N 0.248 120.643 120.400 -0.008 0.000 2.182 90 D HA -0.157 4.483 4.640 -0.000 0.000 0.201 90 D C 2.305 178.602 176.300 -0.005 0.000 0.986 90 D CA 1.097 55.093 54.000 -0.008 0.000 0.847 90 D CB -0.074 40.721 40.800 -0.008 0.000 0.942 90 D HN 0.305 nan 8.370 nan 0.000 0.467 91 R N -0.178 120.320 120.500 -0.003 0.000 2.062 91 R HA 0.015 4.355 4.340 -0.000 0.000 0.229 91 R C 2.200 178.500 176.300 0.001 0.000 1.128 91 R CA 0.348 56.447 56.100 -0.001 0.000 0.960 91 R CB -0.478 29.821 30.300 -0.001 0.000 0.855 91 R HN 0.096 nan 8.270 nan 0.000 0.432 92 L N 0.901 122.125 121.223 0.002 0.000 2.191 92 L HA -0.049 4.291 4.340 -0.000 0.000 0.212 92 L C 1.910 178.784 176.870 0.006 0.000 1.103 92 L CA 1.653 56.496 54.840 0.005 0.000 0.769 92 L CB -0.153 41.910 42.059 0.006 0.000 0.908 92 L HN 0.189 nan 8.230 nan 0.000 0.438 93 M N -1.658 117.943 119.600 0.002 0.000 2.492 93 M HA -0.101 4.379 4.480 -0.000 0.000 0.262 93 M C 1.363 177.664 176.300 0.002 0.000 1.090 93 M CA 0.860 56.161 55.300 0.002 0.000 1.110 93 M CB -0.120 32.478 32.600 -0.003 0.000 1.407 93 M HN 0.290 nan 8.290 nan 0.000 0.470 94 Q N 0.521 120.322 119.800 0.002 0.000 2.329 94 Q HA 0.110 4.450 4.340 -0.000 0.000 0.208 94 Q C -0.012 175.990 176.000 0.003 0.000 0.934 94 Q CA 0.079 55.882 55.803 0.001 0.000 0.951 94 Q CB 0.101 28.839 28.738 0.000 0.000 1.017 94 Q HN 0.466 nan 8.270 nan 0.000 0.490 95 R N -0.350 120.154 120.500 0.006 0.000 2.549 95 R HA 0.378 4.718 4.340 -0.000 0.000 0.259 95 R C 1.192 177.497 176.300 0.008 0.000 1.095 95 R CA 0.218 56.322 56.100 0.008 0.000 1.148 95 R CB 0.371 30.677 30.300 0.011 0.000 1.181 95 R HN -0.104 nan 8.270 nan 0.000 0.571 96 K N 0.338 120.744 120.400 0.009 0.000 2.373 96 K HA 0.041 4.361 4.320 -0.000 0.000 0.200 96 K C 0.862 177.469 176.600 0.013 0.000 1.054 96 K CA 0.509 56.801 56.287 0.009 0.000 1.065 96 K CB 0.072 32.576 32.500 0.007 0.000 0.886 96 K HN 0.499 nan 8.250 nan 0.000 0.546 97 D N 0.674 121.084 120.400 0.017 0.000 2.162 97 D HA 0.036 4.676 4.640 -0.000 0.000 0.203 97 D C 0.633 176.952 176.300 0.032 0.000 0.967 97 D CA 0.153 54.167 54.000 0.024 0.000 0.840 97 D CB -0.257 40.557 40.800 0.024 0.000 0.972 97 D HN 0.433 nan 8.370 nan 0.000 0.482 98 L N 2.649 123.890 121.223 0.031 0.000 2.667 98 L HA -0.038 4.302 4.340 -0.000 0.000 0.278 98 L C 0.638 177.530 176.870 0.036 0.000 1.217 98 L CA -0.208 54.656 54.840 0.040 0.000 0.935 98 L CB -0.188 41.890 42.059 0.032 0.000 1.193 98 L HN 0.063 nan 8.230 nan 0.000 0.493 99 D N 2.212 122.649 120.400 0.061 0.000 2.506 99 D HA 0.303 4.943 4.640 -0.000 0.000 0.272 99 D C 1.371 177.640 176.300 -0.053 0.000 1.214 99 D CA -0.079 53.939 54.000 0.030 0.000 1.067 99 D CB 0.588 41.466 40.800 0.129 0.000 1.117 99 D HN 0.272 nan 8.370 nan 0.000 0.578 100 I N -1.489 118.927 120.570 -0.258 0.000 2.335 100 I HA -0.127 4.043 4.170 -0.000 0.000 0.251 100 I C 2.108 178.024 176.117 -0.335 0.000 1.129 100 I CA 1.404 62.475 61.300 -0.381 0.000 1.402 100 I CB -1.596 36.037 38.000 -0.611 0.000 1.069 100 I HN 0.437 nan 8.210 nan 0.000 0.424 101 F N 0.508 120.483 119.950 0.042 0.000 2.179 101 F HA 0.034 4.561 4.527 -0.000 0.000 0.292 101 F C 2.489 178.353 175.800 0.107 0.000 1.089 101 F CA 1.418 59.452 58.000 0.056 0.000 1.295 101 F CB -0.968 38.046 39.000 0.024 0.000 1.041 101 F HN 0.265 nan 8.300 nan 0.000 0.487 102 E N 0.343 120.702 120.200 0.266 0.000 2.077 102 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 102 E C 2.157 178.832 176.600 0.125 0.000 0.989 102 E CA 1.232 57.735 56.400 0.171 0.000 0.800 102 E CB -0.362 29.415 29.700 0.128 0.000 0.746 102 E HN 0.498 nan 8.360 nan 0.000 0.452 103 Q N 0.302 120.161 119.800 0.098 0.000 2.096 103 Q HA -0.262 4.078 4.340 -0.000 0.000 0.204 103 Q C 2.057 178.109 176.000 0.087 0.000 0.982 103 Q CA 1.542 57.384 55.803 0.065 0.000 0.850 103 Q CB -0.235 28.524 28.738 0.035 0.000 0.901 103 Q HN 0.375 nan 8.270 nan 0.000 0.422 104 Y N 1.646 121.952 120.300 0.011 0.000 2.097 104 Y HA -0.285 4.265 4.550 -0.000 0.000 0.282 104 Y C 1.895 177.813 175.900 0.030 0.000 1.152 104 Y CA 2.288 60.398 58.100 0.018 0.000 1.136 104 Y CB -0.412 38.066 38.460 0.030 0.000 0.975 104 Y HN 0.273 nan 8.280 nan 0.000 0.498 105 N N 0.540 119.314 118.700 0.122 0.000 2.094 105 N HA -0.224 4.516 4.740 -0.000 0.000 0.191 105 N C 1.942 177.416 175.510 -0.061 0.000 1.023 105 N CA 1.981 55.046 53.050 0.024 0.000 0.857 105 N CB -0.782 37.772 38.487 0.112 0.000 1.013 105 N HN 0.433 nan 8.380 nan 0.000 0.426 106 L N 1.104 122.312 121.223 -0.026 0.000 2.046 106 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 106 L C 2.124 178.950 176.870 -0.074 0.000 1.077 106 L CA 1.175 55.994 54.840 -0.034 0.000 0.747 106 L CB -0.404 41.650 42.059 -0.008 0.000 0.896 106 L HN 0.225 nan 8.230 nan 0.000 0.432 107 E N -0.389 119.745 120.200 -0.110 0.000 2.110 107 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 107 E C 2.295 178.786 176.600 -0.182 0.000 0.988 107 E CA 1.072 57.392 56.400 -0.134 0.000 0.804 107 E CB -0.034 29.582 29.700 -0.140 0.000 0.745 107 E HN 0.387 nan 8.360 nan 0.000 0.458 108 M N 0.196 119.626 119.600 -0.283 0.000 2.132 108 M HA -0.053 4.427 4.480 -0.000 0.000 0.263 108 M C 2.446 178.667 176.300 -0.131 0.000 1.065 108 M CA 1.119 56.264 55.300 -0.260 0.000 1.122 108 M CB -1.049 31.334 32.600 -0.361 0.000 1.365 108 M HN 0.086 nan 8.290 nan 0.000 0.411 109 A N 0.169 122.930 122.820 -0.099 0.000 1.898 109 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 109 A C 2.470 180.024 177.584 -0.050 0.000 1.181 109 A CA 2.254 54.258 52.037 -0.056 0.000 0.620 109 A CB -0.693 18.285 19.000 -0.036 0.000 0.819 109 A HN 0.410 nan 8.150 nan 0.000 0.442 110 K N 0.156 120.523 120.400 -0.055 0.000 2.097 110 K HA -0.080 4.240 4.320 -0.000 0.000 0.205 110 K C 2.076 178.649 176.600 -0.045 0.000 1.050 110 K CA 1.847 58.107 56.287 -0.044 0.000 0.938 110 K CB -0.510 31.965 32.500 -0.043 0.000 0.718 110 K HN 0.702 nan 8.250 nan 0.000 0.442 111 K N 0.105 120.470 120.400 -0.059 0.000 2.103 111 K HA 0.026 4.346 4.320 -0.000 0.000 0.204 111 K C 2.552 179.126 176.600 -0.043 0.000 1.052 111 K CA 1.570 57.826 56.287 -0.052 0.000 0.945 111 K CB -0.193 32.268 32.500 -0.064 0.000 0.722 111 K HN 0.201 nan 8.250 nan 0.000 0.443 112 S N 0.653 116.325 115.700 -0.046 0.000 2.359 112 S HA -0.145 4.324 4.470 -0.000 0.000 0.224 112 S C 2.126 176.708 174.600 -0.030 0.000 1.035 112 S CA 1.525 59.704 58.200 -0.035 0.000 1.018 112 S CB -0.608 62.572 63.200 -0.032 0.000 0.876 112 S HN 0.579 nan 8.310 nan 0.000 0.448 113 G N 1.823 110.605 108.800 -0.030 0.000 2.440 113 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 113 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 113 G C 0.995 175.880 174.900 -0.026 0.000 1.154 113 G CA 1.163 46.247 45.100 -0.026 0.000 0.767 113 G HN 0.395 nan 8.290 nan 0.000 0.552 114 D N 0.748 121.132 120.400 -0.027 0.000 2.084 114 D HA -0.091 4.549 4.640 -0.000 0.000 0.194 114 D C 2.561 178.846 176.300 -0.025 0.000 0.990 114 D CA 0.551 54.536 54.000 -0.025 0.000 0.826 114 D CB -0.336 40.449 40.800 -0.025 0.000 0.971 114 D HN 0.363 nan 8.370 nan 0.000 0.453 115 I N 0.296 120.850 120.570 -0.026 0.000 2.163 115 I HA -0.258 3.912 4.170 -0.000 0.000 0.243 115 I C 2.351 178.450 176.117 -0.029 0.000 1.085 115 I CA 0.653 61.937 61.300 -0.026 0.000 1.347 115 I CB -0.206 37.779 38.000 -0.025 0.000 1.044 115 I HN 0.034 nan 8.210 nan 0.000 0.408 116 L N 1.003 122.207 121.223 -0.031 0.000 2.005 116 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 116 L C 2.483 179.333 176.870 -0.033 0.000 1.072 116 L CA 1.974 56.794 54.840 -0.035 0.000 0.744 116 L CB -0.796 41.243 42.059 -0.034 0.000 0.895 116 L HN 0.238 nan 8.230 nan 0.000 0.433 117 E N -0.731 119.452 120.200 -0.029 0.000 2.118 117 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 117 E C 2.273 178.857 176.600 -0.026 0.000 0.992 117 E CA 1.205 57.589 56.400 -0.026 0.000 0.804 117 E CB -0.016 29.670 29.700 -0.023 0.000 0.741 117 E HN 0.491 nan 8.360 nan 0.000 0.458 118 R N 0.274 120.759 120.500 -0.025 0.000 2.066 118 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 118 R C 1.817 178.101 176.300 -0.027 0.000 1.131 118 R CA 1.546 57.632 56.100 -0.024 0.000 0.955 118 R CB -0.106 30.181 30.300 -0.021 0.000 0.851 118 R HN 0.170 nan 8.270 nan 0.000 0.432 119 D N 0.377 120.758 120.400 -0.030 0.000 2.312 119 D HA -0.053 4.587 4.640 -0.000 0.000 0.211 119 D C 1.738 178.014 176.300 -0.039 0.000 0.964 119 D CA 0.742 54.722 54.000 -0.034 0.000 0.877 119 D CB 0.117 40.894 40.800 -0.040 0.000 0.924 119 D HN 0.198 nan 8.370 nan 0.000 0.515 120 L N 0.233 121.433 121.223 -0.038 0.000 2.084 120 L HA -0.023 4.317 4.340 -0.000 0.000 0.202 120 L C 2.205 179.052 176.870 -0.038 0.000 1.074 120 L CA 0.827 55.643 54.840 -0.041 0.000 0.757 120 L CB -0.123 41.913 42.059 -0.038 0.000 0.918 120 L HN -0.112 nan 8.230 nan 0.000 0.444 121 K N 0.256 120.637 120.400 -0.032 0.000 2.147 121 K HA -0.228 4.092 4.320 -0.000 0.000 0.205 121 K C 2.075 178.657 176.600 -0.029 0.000 1.049 121 K CA 1.194 57.464 56.287 -0.029 0.000 0.936 121 K CB -0.075 32.410 32.500 -0.024 0.000 0.722 121 K HN 0.179 nan 8.250 nan 0.000 0.446 122 K N 1.398 121.781 120.400 -0.028 0.000 2.057 122 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 122 K C 2.109 178.692 176.600 -0.028 0.000 1.050 122 K CA 1.549 57.822 56.287 -0.025 0.000 0.935 122 K CB 0.117 32.604 32.500 -0.023 0.000 0.715 122 K HN -0.050 nan 8.250 nan 0.000 0.439 123 E N 1.227 121.406 120.200 -0.034 0.000 2.072 123 E HA -0.203 4.147 4.350 -0.000 0.000 0.190 123 E C 1.803 178.374 176.600 -0.048 0.000 0.982 123 E CA 1.592 57.968 56.400 -0.040 0.000 0.803 123 E CB -0.053 29.619 29.700 -0.047 0.000 0.755 123 E HN 0.403 nan 8.360 nan 0.000 0.453 124 E N -0.265 119.903 120.200 -0.052 0.000 2.085 124 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 124 E C 1.929 178.496 176.600 -0.055 0.000 0.994 124 E CA 1.219 57.581 56.400 -0.063 0.000 0.801 124 E CB -0.295 29.372 29.700 -0.055 0.000 0.743 124 E HN 0.331 nan 8.360 nan 0.000 0.453 125 A N 1.409 124.206 122.820 -0.038 0.000 1.978 125 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 125 A C 2.209 179.780 177.584 -0.022 0.000 1.170 125 A CA 1.589 53.609 52.037 -0.027 0.000 0.636 125 A CB -0.581 18.407 19.000 -0.020 0.000 0.810 125 A HN 0.252 nan 8.150 nan 0.000 0.448 126 R N -0.412 120.075 120.500 -0.022 0.000 2.075 126 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 126 R C 1.893 178.190 176.300 -0.005 0.000 1.126 126 R CA 1.570 57.664 56.100 -0.009 0.000 0.963 126 R CB -0.340 29.955 30.300 -0.008 0.000 0.858 126 R HN 0.315 nan 8.270 nan 0.000 0.435 127 V N 1.655 121.544 119.914 -0.040 0.000 2.343 127 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 127 V C 2.099 178.166 176.094 -0.045 0.000 1.051 127 V CA 2.005 64.257 62.300 -0.080 0.000 1.036 127 V CB -0.421 31.270 31.823 -0.219 0.000 0.654 127 V HN 0.381 nan 8.190 nan 0.000 0.451 128 K N 0.672 121.046 120.400 -0.043 0.000 2.097 128 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 128 K C 2.437 179.051 176.600 0.024 0.000 1.049 128 K CA 1.774 58.053 56.287 -0.013 0.000 0.933 128 K CB -0.369 32.119 32.500 -0.020 0.000 0.717 128 K HN 0.542 nan 8.250 nan 0.000 0.442 129 K N 1.465 121.878 120.400 0.023 0.000 2.362 129 K HA -0.009 4.311 4.320 -0.000 0.000 0.200 129 K C 0.936 177.568 176.600 0.054 0.000 1.046 129 K CA 0.904 57.209 56.287 0.030 0.000 0.952 129 K CB -0.779 31.733 32.500 0.020 0.000 0.753 129 K HN 0.154 nan 8.250 nan 0.000 0.466 130 I N 2.296 122.920 120.570 0.090 0.000 2.505 130 I HA 0.236 4.406 4.170 -0.000 0.000 0.287 130 I C 1.143 177.336 176.117 0.127 0.000 1.104 130 I CA -0.280 61.100 61.300 0.132 0.000 1.387 130 I CB 0.528 38.685 38.000 0.262 0.000 1.404 130 I HN 0.599 nan 8.210 nan 0.000 0.528 131 E N 0.000 120.240 120.200 0.067 0.000 2.725 131 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 131 E CA 0.000 56.426 56.400 0.043 0.000 0.976 131 E CB 0.000 29.712 29.700 0.020 0.000 0.812 131 E HN 0.000 nan 8.360 nan 0.000 0.440