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 3ezi_1_B DATA FIRST_RESID 43 DATA SEQUENCE SAHAINKAGS LRMQSYRLLA AVPLSEKDKP LIKEMEQTAF SAELTRAAER DATA SEQUENCE DGQLAQLQGL QDYWRNELIP ALMRAQNRET VSADVSQFVA GLDQLVSGF 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 43 S HA 0.000 nan 4.470 nan 0.000 0.327 43 S C 0.000 174.357 174.600 -0.405 0.000 1.055 43 S CA 0.000 57.939 58.200 -0.435 0.000 1.107 43 S CB 0.000 62.768 63.200 -0.720 0.000 0.593 44 A N 1.073 123.657 122.820 -0.393 0.000 1.972 44 A HA -0.113 4.208 4.320 0.002 0.000 0.219 44 A C 1.518 178.888 177.584 -0.357 0.000 1.169 44 A CA 1.722 53.532 52.037 -0.379 0.000 0.635 44 A CB -0.690 18.055 19.000 -0.424 0.000 0.810 44 A HN 0.715 nan 8.150 nan 0.000 0.446 45 H N -0.937 118.060 119.070 -0.122 0.000 2.403 45 H HA 0.223 4.780 4.556 0.002 0.000 0.298 45 H C 2.441 177.698 175.328 -0.118 0.000 1.059 45 H CA 0.781 56.770 56.048 -0.098 0.000 1.363 45 H CB 0.002 29.712 29.762 -0.087 0.000 1.410 45 H HN 0.524 nan 8.280 nan 0.000 0.528 46 A N 1.100 123.832 122.820 -0.147 0.000 1.902 46 A HA -0.128 4.193 4.320 0.002 0.000 0.217 46 A C 2.250 179.790 177.584 -0.073 0.000 1.181 46 A CA 1.300 53.212 52.037 -0.210 0.000 0.623 46 A CB -0.653 17.944 19.000 -0.672 0.000 0.818 46 A HN 0.339 nan 8.150 nan 0.000 0.443 47 I N -0.165 120.351 120.570 -0.091 0.000 2.286 47 I HA -0.274 3.897 4.170 0.002 0.000 0.248 47 I C 2.258 178.393 176.117 0.031 0.000 1.115 47 I CA 1.410 62.738 61.300 0.046 0.000 1.392 47 I CB -0.521 37.496 38.000 0.028 0.000 1.065 47 I HN 0.448 nan 8.210 nan 0.000 0.418 48 N N 0.528 119.233 118.700 0.008 0.000 2.166 48 N HA -0.175 4.566 4.740 0.002 0.000 0.186 48 N C 1.780 177.309 175.510 0.031 0.000 1.019 48 N CA 0.821 53.887 53.050 0.026 0.000 0.856 48 N CB 0.115 38.628 38.487 0.043 0.000 0.993 48 N HN 0.221 nan 8.380 nan 0.000 0.426 49 K N 1.032 121.449 120.400 0.027 0.000 2.057 49 K HA -0.022 4.299 4.320 0.002 0.000 0.206 49 K C 1.968 178.581 176.600 0.022 0.000 1.050 49 K CA 0.739 57.038 56.287 0.020 0.000 0.935 49 K CB -0.389 32.117 32.500 0.010 0.000 0.715 49 K HN 0.154 nan 8.250 nan 0.000 0.439 50 A N 1.059 123.901 122.820 0.037 0.000 1.972 50 A HA -0.055 4.266 4.320 0.002 0.000 0.219 50 A C 2.438 180.032 177.584 0.016 0.000 1.169 50 A CA 1.911 53.959 52.037 0.017 0.000 0.635 50 A CB -0.925 18.099 19.000 0.041 0.000 0.810 50 A HN 0.378 nan 8.150 nan 0.000 0.446 51 G N -0.750 108.069 108.800 0.032 0.000 2.402 51 G HA2 -0.121 3.840 3.960 0.002 0.000 0.216 51 G HA3 -0.121 3.840 3.960 0.002 0.000 0.216 51 G C 1.798 176.731 174.900 0.056 0.000 1.162 51 G CA 1.233 46.357 45.100 0.041 0.000 0.777 51 G HN 0.485 nan 8.290 nan 0.000 0.539 52 S N 0.476 116.205 115.700 0.049 0.000 2.368 52 S HA -0.002 4.469 4.470 0.002 0.000 0.225 52 S C 2.293 176.941 174.600 0.081 0.000 1.030 52 S CA 0.702 58.937 58.200 0.058 0.000 0.999 52 S CB -0.241 62.984 63.200 0.040 0.000 0.844 52 S HN 0.301 nan 8.310 nan 0.000 0.459 53 L N 1.027 122.293 121.223 0.073 0.000 2.079 53 L HA -0.123 4.218 4.340 0.002 0.000 0.210 53 L C 2.733 179.721 176.870 0.195 0.000 1.081 53 L CA 1.270 56.191 54.840 0.134 0.000 0.752 53 L CB -0.389 41.735 42.059 0.108 0.000 0.896 53 L HN 0.257 nan 8.230 nan 0.000 0.433 54 R N -0.244 120.335 120.500 0.132 0.000 2.081 54 R HA -0.160 4.181 4.340 0.002 0.000 0.235 54 R C 2.333 178.784 176.300 0.253 0.000 1.131 54 R CA 1.358 57.561 56.100 0.171 0.000 0.960 54 R CB 0.005 30.386 30.300 0.135 0.000 0.856 54 R HN 0.231 nan 8.270 nan 0.000 0.436 55 M N 0.265 119.985 119.600 0.199 0.000 2.254 55 M HA -0.112 4.369 4.480 0.002 0.000 0.265 55 M C 2.019 178.433 176.300 0.189 0.000 1.066 55 M CA 1.564 56.986 55.300 0.205 0.000 1.123 55 M CB -0.678 32.000 32.600 0.130 0.000 1.388 55 M HN 0.210 nan 8.290 nan 0.000 0.425 56 Q N 0.147 120.043 119.800 0.160 0.000 2.119 56 Q HA -0.114 4.227 4.340 0.002 0.000 0.201 56 Q C 2.251 178.339 176.000 0.147 0.000 0.972 56 Q CA 2.014 57.905 55.803 0.146 0.000 0.847 56 Q CB -0.182 28.640 28.738 0.140 0.000 0.903 56 Q HN 0.641 nan 8.270 nan 0.000 0.433 57 S N -0.545 115.248 115.700 0.155 0.000 2.368 57 S HA -0.181 4.290 4.470 0.002 0.000 0.224 57 S C 1.711 176.288 174.600 -0.039 0.000 1.029 57 S CA 0.898 59.134 58.200 0.059 0.000 0.988 57 S CB -0.504 62.748 63.200 0.086 0.000 0.838 57 S HN 0.370 nan 8.310 nan 0.000 0.462 58 Y N 2.032 122.401 120.300 0.116 0.000 2.314 58 Y HA 0.217 4.768 4.550 0.002 0.000 0.293 58 Y C 2.800 178.738 175.900 0.064 0.000 1.129 58 Y CA 0.769 58.918 58.100 0.082 0.000 1.201 58 Y CB -0.256 38.245 38.460 0.069 0.000 0.999 58 Y HN 0.199 nan 8.280 nan 0.000 0.541 59 R N -0.302 120.318 120.500 0.201 0.000 2.092 59 R HA -0.113 4.228 4.340 0.002 0.000 0.231 59 R C 2.075 178.433 176.300 0.097 0.000 1.119 59 R CA 1.310 57.490 56.100 0.132 0.000 0.970 59 R CB -0.537 29.827 30.300 0.108 0.000 0.864 59 R HN 0.332 nan 8.270 nan 0.000 0.440 60 L N 0.441 121.713 121.223 0.082 0.000 2.093 60 L HA -0.167 4.174 4.340 0.002 0.000 0.208 60 L C 2.340 179.231 176.870 0.035 0.000 1.085 60 L CA 0.560 55.428 54.840 0.047 0.000 0.755 60 L CB -0.339 41.738 42.059 0.030 0.000 0.904 60 L HN 0.186 nan 8.230 nan 0.000 0.435 61 L N 0.251 121.501 121.223 0.045 0.000 2.083 61 L HA -0.128 4.213 4.340 0.002 0.000 0.209 61 L C 2.544 179.454 176.870 0.067 0.000 1.083 61 L CA 1.979 56.847 54.840 0.047 0.000 0.752 61 L CB -0.659 41.439 42.059 0.065 0.000 0.899 61 L HN 0.132 nan 8.230 nan 0.000 0.433 62 A N -0.806 122.068 122.820 0.091 0.000 2.067 62 A HA 0.091 4.412 4.320 0.002 0.000 0.219 62 A C 2.252 179.865 177.584 0.050 0.000 1.158 62 A CA 1.260 53.343 52.037 0.076 0.000 0.661 62 A CB -0.840 18.211 19.000 0.084 0.000 0.801 62 A HN 0.542 nan 8.150 nan 0.000 0.452 63 A N -0.748 122.097 122.820 0.043 0.000 2.238 63 A HA 0.435 4.756 4.320 0.002 0.000 0.210 63 A C 0.801 178.395 177.584 0.017 0.000 1.179 63 A CA -0.011 52.043 52.037 0.029 0.000 0.827 63 A CB -0.310 18.707 19.000 0.028 0.000 0.856 63 A HN 0.202 nan 8.150 nan 0.000 0.488 64 V N 3.336 123.259 119.914 0.015 0.000 2.599 64 V HA 0.094 4.215 4.120 0.002 0.000 0.300 64 V C -1.827 174.270 176.094 0.006 0.000 1.034 64 V CA -0.908 61.394 62.300 0.004 0.000 1.115 64 V CB 0.573 32.397 31.823 0.001 0.000 0.934 64 V HN 0.411 nan 8.190 nan 0.000 0.485 65 P HA 0.215 nan 4.420 nan 0.000 0.276 65 P C -0.693 176.602 177.300 -0.007 0.000 1.230 65 P CA -0.605 62.490 63.100 -0.007 0.000 0.776 65 P CB 0.996 32.691 31.700 -0.008 0.000 0.888 66 L N 2.552 123.767 121.223 -0.013 0.000 2.464 66 L HA 0.324 4.665 4.340 0.002 0.000 0.264 66 L C 1.318 178.181 176.870 -0.011 0.000 1.199 66 L CA 0.853 55.686 54.840 -0.012 0.000 0.818 66 L CB 0.140 42.186 42.059 -0.021 0.000 1.102 66 L HN 0.690 nan 8.230 nan 0.000 0.473 67 S N -0.188 115.508 115.700 -0.006 0.000 2.819 67 S HA 0.380 4.851 4.470 0.002 0.000 0.299 67 S C 0.693 175.292 174.600 -0.002 0.000 1.192 67 S CA -0.173 58.024 58.200 -0.005 0.000 0.847 67 S CB 0.903 64.102 63.200 -0.002 0.000 1.224 67 S HN 0.447 nan 8.310 nan 0.000 0.537 68 E N 1.878 122.077 120.200 -0.001 0.000 2.065 68 E HA -0.280 4.071 4.350 0.002 0.000 0.201 68 E C 1.742 178.347 176.600 0.007 0.000 1.016 68 E CA 2.525 58.926 56.400 0.002 0.000 0.818 68 E CB -0.579 29.122 29.700 0.002 0.000 0.749 68 E HN 0.722 nan 8.360 nan 0.000 0.453 69 K N -0.368 120.037 120.400 0.009 0.000 2.360 69 K HA -0.159 4.162 4.320 0.002 0.000 0.201 69 K C 0.728 177.339 176.600 0.017 0.000 1.046 69 K CA 1.685 57.980 56.287 0.013 0.000 0.940 69 K CB -0.001 32.506 32.500 0.013 0.000 0.748 69 K HN 0.139 nan 8.250 nan 0.000 0.465 70 D N 1.073 121.483 120.400 0.016 0.000 2.339 70 D HA 0.023 4.665 4.640 0.002 0.000 0.217 70 D C 1.029 177.345 176.300 0.027 0.000 1.050 70 D CA 0.314 54.327 54.000 0.022 0.000 0.856 70 D CB 0.366 41.175 40.800 0.015 0.000 0.922 70 D HN 0.316 nan 8.370 nan 0.000 0.518 71 K N 0.753 121.168 120.400 0.024 0.000 2.057 71 K HA -0.096 4.225 4.320 0.002 0.000 0.207 71 K C -0.698 175.929 176.600 0.045 0.000 1.049 71 K CA 1.030 57.336 56.287 0.031 0.000 0.931 71 K CB -0.584 31.929 32.500 0.023 0.000 0.714 71 K HN 0.099 nan 8.250 nan 0.000 0.440 72 P HA -0.182 nan 4.420 nan 0.000 0.216 72 P C 1.181 178.516 177.300 0.058 0.000 1.150 72 P CA 0.887 64.014 63.100 0.045 0.000 0.837 72 P CB 0.130 31.851 31.700 0.036 0.000 0.786 73 L N -0.886 120.374 121.223 0.061 0.000 2.072 73 L HA -0.067 4.274 4.340 0.002 0.000 0.205 73 L C 2.119 179.053 176.870 0.107 0.000 1.079 73 L CA 1.598 56.483 54.840 0.075 0.000 0.752 73 L CB -1.148 40.952 42.059 0.069 0.000 0.906 73 L HN -0.129 nan 8.230 nan 0.000 0.436 74 I N -0.395 120.242 120.570 0.112 0.000 2.226 74 I HA -0.290 3.881 4.170 0.002 0.000 0.245 74 I C 2.453 178.703 176.117 0.221 0.000 1.100 74 I CA 1.304 62.710 61.300 0.176 0.000 1.374 74 I CB -0.381 37.687 38.000 0.114 0.000 1.057 74 I HN 0.231 nan 8.210 nan 0.000 0.413 75 K N 1.385 121.872 120.400 0.146 0.000 2.057 75 K HA -0.237 4.084 4.320 0.002 0.000 0.207 75 K C 1.959 178.622 176.600 0.104 0.000 1.049 75 K CA 1.680 58.044 56.287 0.129 0.000 0.931 75 K CB -0.318 32.233 32.500 0.085 0.000 0.714 75 K HN 0.377 nan 8.250 nan 0.000 0.440 76 E N -0.350 119.902 120.200 0.086 0.000 2.110 76 E HA -0.209 4.142 4.350 0.002 0.000 0.193 76 E C 2.013 178.641 176.600 0.047 0.000 0.988 76 E CA 1.295 57.731 56.400 0.060 0.000 0.804 76 E CB -0.136 29.598 29.700 0.056 0.000 0.745 76 E HN 0.419 nan 8.360 nan 0.000 0.458 77 M N 0.595 120.244 119.600 0.082 0.000 2.175 77 M HA -0.159 4.322 4.480 0.002 0.000 0.264 77 M C 2.196 178.390 176.300 -0.177 0.000 1.063 77 M CA 1.570 56.889 55.300 0.031 0.000 1.119 77 M CB -0.002 32.718 32.600 0.201 0.000 1.377 77 M HN 0.105 nan 8.290 nan 0.000 0.415 78 E N -0.046 120.121 120.200 -0.056 0.000 2.051 78 E HA -0.266 4.085 4.350 0.002 0.000 0.192 78 E C 1.870 178.450 176.600 -0.034 0.000 0.991 78 E CA 1.737 58.036 56.400 -0.168 0.000 0.799 78 E CB -0.064 29.752 29.700 0.193 0.000 0.748 78 E HN 0.662 nan 8.360 nan 0.000 0.449 79 Q N -0.440 119.370 119.800 0.017 0.000 2.124 79 Q HA -0.129 4.212 4.340 0.002 0.000 0.202 79 Q C 2.228 178.223 176.000 -0.008 0.000 0.977 79 Q CA 1.857 57.681 55.803 0.034 0.000 0.850 79 Q CB -0.084 28.672 28.738 0.030 0.000 0.901 79 Q HN 0.276 nan 8.270 nan 0.000 0.429 80 T N 1.020 115.537 114.554 -0.062 0.000 2.777 80 T HA -0.082 4.269 4.350 0.002 0.000 0.266 80 T C 1.995 176.595 174.700 -0.167 0.000 1.040 80 T CA 1.113 63.164 62.100 -0.080 0.000 1.141 80 T CB -0.260 68.573 68.868 -0.059 0.000 0.868 80 T HN 0.394 nan 8.240 nan 0.000 0.444 81 A N 0.830 123.443 122.820 -0.346 0.000 1.940 81 A HA 0.021 4.342 4.320 0.002 0.000 0.219 81 A C 1.413 178.593 177.584 -0.673 0.000 1.176 81 A CA 1.233 52.910 52.037 -0.600 0.000 0.631 81 A CB -0.697 17.636 19.000 -1.111 0.000 0.814 81 A HN 0.518 nan 8.150 nan 0.000 0.446 82 F N 0.831 120.685 119.950 -0.160 0.000 2.684 82 F HA 0.175 4.703 4.527 0.001 0.000 0.298 82 F C 1.232 177.003 175.800 -0.049 0.000 1.120 82 F CA -0.102 57.849 58.000 -0.083 0.000 1.332 82 F CB -0.059 38.895 39.000 -0.077 0.000 0.986 82 F HN 0.120 nan 8.300 nan 0.000 0.524 83 S N 0.240 115.954 115.700 0.022 0.000 2.552 83 S HA 0.263 4.734 4.470 0.002 0.000 0.289 83 S C 1.485 176.107 174.600 0.036 0.000 1.304 83 S CA -0.126 58.090 58.200 0.028 0.000 1.063 83 S CB 1.499 64.697 63.200 -0.003 0.000 0.848 83 S HN 0.324 nan 8.310 nan 0.000 0.499 84 A N 1.886 124.727 122.820 0.035 0.000 1.972 84 A HA -0.098 4.223 4.320 0.002 0.000 0.219 84 A C 2.103 179.697 177.584 0.018 0.000 1.169 84 A CA 1.759 53.815 52.037 0.032 0.000 0.635 84 A CB -0.971 18.042 19.000 0.022 0.000 0.810 84 A HN 0.953 nan 8.150 nan 0.000 0.446 85 E N -0.312 119.891 120.200 0.004 0.000 2.106 85 E HA -0.136 4.215 4.350 0.002 0.000 0.192 85 E C 1.729 178.320 176.600 -0.016 0.000 0.984 85 E CA 1.028 57.423 56.400 -0.009 0.000 0.806 85 E CB -0.396 29.297 29.700 -0.011 0.000 0.750 85 E HN 0.381 nan 8.360 nan 0.000 0.458 86 L N 0.350 121.574 121.223 0.001 0.000 2.046 86 L HA -0.118 4.223 4.340 0.002 0.000 0.208 86 L C 2.125 179.038 176.870 0.071 0.000 1.077 86 L CA 2.245 57.105 54.840 0.032 0.000 0.747 86 L CB -1.069 41.007 42.059 0.027 0.000 0.896 86 L HN 0.161 nan 8.230 nan 0.000 0.432 87 T N -0.745 113.840 114.554 0.053 0.000 2.708 87 T HA -0.207 4.144 4.350 0.002 0.000 0.266 87 T C 2.055 176.792 174.700 0.061 0.000 1.037 87 T CA 1.716 63.856 62.100 0.066 0.000 1.146 87 T CB -0.197 68.710 68.868 0.066 0.000 0.865 87 T HN 0.277 nan 8.240 nan 0.000 0.435 88 R N 0.772 121.294 120.500 0.035 0.000 2.081 88 R HA 0.046 4.387 4.340 0.002 0.000 0.235 88 R C 2.777 179.088 176.300 0.019 0.000 1.131 88 R CA 1.290 57.404 56.100 0.023 0.000 0.960 88 R CB -0.491 29.812 30.300 0.006 0.000 0.856 88 R HN 0.381 nan 8.270 nan 0.000 0.436 89 A N 0.770 123.579 122.820 -0.018 0.000 1.902 89 A HA -0.129 4.192 4.320 0.002 0.000 0.217 89 A C 2.316 179.995 177.584 0.159 0.000 1.181 89 A CA 1.732 53.719 52.037 -0.084 0.000 0.623 89 A CB -0.755 17.979 19.000 -0.445 0.000 0.818 89 A HN 0.420 nan 8.150 nan 0.000 0.443 90 A N -0.360 122.627 122.820 0.277 0.000 1.902 90 A HA -0.168 4.153 4.320 0.002 0.000 0.217 90 A C 1.994 179.673 177.584 0.159 0.000 1.181 90 A CA 1.931 54.156 52.037 0.314 0.000 0.623 90 A CB -0.513 18.608 19.000 0.202 0.000 0.818 90 A HN 0.656 nan 8.150 nan 0.000 0.443 91 E N -0.257 120.006 120.200 0.106 0.000 2.106 91 E HA -0.171 4.180 4.350 0.002 0.000 0.192 91 E C 2.219 178.857 176.600 0.062 0.000 0.984 91 E CA 1.119 57.560 56.400 0.069 0.000 0.806 91 E CB -0.088 29.643 29.700 0.052 0.000 0.750 91 E HN 0.585 nan 8.360 nan 0.000 0.458 92 R N 0.125 120.664 120.500 0.064 0.000 2.075 92 R HA -0.090 4.251 4.340 0.002 0.000 0.232 92 R C 0.935 177.275 176.300 0.066 0.000 1.126 92 R CA 1.442 57.572 56.100 0.049 0.000 0.963 92 R CB -0.056 30.260 30.300 0.028 0.000 0.858 92 R HN 0.178 nan 8.270 nan 0.000 0.435 93 D N -0.761 119.707 120.400 0.113 0.000 2.325 93 D HA 0.108 4.749 4.640 0.002 0.000 0.225 93 D C 0.572 176.915 176.300 0.072 0.000 1.096 93 D CA 0.430 54.502 54.000 0.120 0.000 0.844 93 D CB 0.525 41.469 40.800 0.240 0.000 0.925 93 D HN 0.374 nan 8.370 nan 0.000 0.513 94 G N 1.375 110.210 108.800 0.057 0.000 2.273 94 G HA2 -0.349 3.613 3.960 0.002 0.000 0.280 94 G HA3 -0.349 3.613 3.960 0.002 0.000 0.280 94 G C 0.560 175.468 174.900 0.012 0.000 1.047 94 G CA -0.013 45.105 45.100 0.030 0.000 0.869 94 G HN 0.422 nan 8.290 nan 0.000 0.502 95 Q N -1.380 118.430 119.800 0.018 0.000 2.135 95 Q HA 0.341 4.682 4.340 0.002 0.000 0.231 95 Q C 2.090 178.084 176.000 -0.009 0.000 0.817 95 Q CA -0.537 55.248 55.803 -0.030 0.000 1.073 95 Q CB 0.341 29.009 28.738 -0.116 0.000 1.176 95 Q HN 0.394 nan 8.270 nan 0.000 0.478 96 L N 0.925 122.162 121.223 0.023 0.000 2.042 96 L HA -0.132 4.209 4.340 0.002 0.000 0.210 96 L C 2.116 179.000 176.870 0.024 0.000 1.076 96 L CA 2.279 57.139 54.840 0.034 0.000 0.749 96 L CB -0.475 41.610 42.059 0.042 0.000 0.893 96 L HN 0.258 nan 8.230 nan 0.000 0.432 97 A N -1.181 121.648 122.820 0.015 0.000 1.933 97 A HA -0.293 4.028 4.320 0.002 0.000 0.218 97 A C 2.299 179.886 177.584 0.005 0.000 1.175 97 A CA 1.804 53.850 52.037 0.016 0.000 0.628 97 A CB -0.667 18.339 19.000 0.011 0.000 0.814 97 A HN 0.661 nan 8.150 nan 0.000 0.444 98 Q N -0.849 118.939 119.800 -0.021 0.000 2.020 98 Q HA -0.188 4.153 4.340 0.002 0.000 0.202 98 Q C 1.999 177.975 176.000 -0.040 0.000 0.982 98 Q CA 1.837 57.611 55.803 -0.048 0.000 0.838 98 Q CB -0.304 28.376 28.738 -0.098 0.000 0.899 98 Q HN 0.518 nan 8.270 nan 0.000 0.423 99 L N 0.942 122.143 121.223 -0.037 0.000 2.012 99 L HA -0.218 4.123 4.340 0.002 0.000 0.210 99 L C 2.162 179.039 176.870 0.013 0.000 1.073 99 L CA 1.943 56.769 54.840 -0.023 0.000 0.748 99 L CB -0.552 41.509 42.059 0.003 0.000 0.891 99 L HN 0.316 nan 8.230 nan 0.000 0.431 100 Q N -0.731 119.092 119.800 0.039 0.000 2.170 100 Q HA -0.142 4.199 4.340 0.002 0.000 0.203 100 Q C 2.076 178.136 176.000 0.100 0.000 0.976 100 Q CA 1.298 57.148 55.803 0.078 0.000 0.858 100 Q CB -0.530 28.257 28.738 0.081 0.000 0.907 100 Q HN 0.723 nan 8.270 nan 0.000 0.433 101 G N 0.765 109.612 108.800 0.078 0.000 2.402 101 G HA2 -0.195 3.767 3.960 0.002 0.000 0.216 101 G HA3 -0.195 3.767 3.960 0.002 0.000 0.216 101 G C 1.387 176.385 174.900 0.163 0.000 1.162 101 G CA 0.319 45.480 45.100 0.103 0.000 0.777 101 G HN 0.169 nan 8.290 nan 0.000 0.539 102 L N -0.158 121.143 121.223 0.129 0.000 2.083 102 L HA -0.123 4.218 4.340 0.002 0.000 0.209 102 L C 3.181 180.269 176.870 0.363 0.000 1.083 102 L CA 1.177 56.158 54.840 0.234 0.000 0.752 102 L CB -0.359 41.749 42.059 0.083 0.000 0.899 102 L HN 0.294 nan 8.230 nan 0.000 0.433 103 Q N -0.358 119.554 119.800 0.187 0.000 2.079 103 Q HA -0.200 4.141 4.340 0.002 0.000 0.200 103 Q C 1.808 178.000 176.000 0.319 0.000 0.974 103 Q CA 1.506 57.397 55.803 0.147 0.000 0.840 103 Q CB -0.084 28.642 28.738 -0.021 0.000 0.898 103 Q HN 0.453 nan 8.270 nan 0.000 0.430 104 D N -0.073 120.487 120.400 0.268 0.000 2.117 104 D HA -0.178 4.463 4.640 0.002 0.000 0.197 104 D C 1.598 178.034 176.300 0.227 0.000 0.987 104 D CA 1.014 55.154 54.000 0.234 0.000 0.829 104 D CB -0.347 40.559 40.800 0.177 0.000 0.961 104 D HN 0.241 nan 8.370 nan 0.000 0.460 105 Y N -0.227 120.170 120.300 0.160 0.000 2.181 105 Y HA -0.227 4.324 4.550 0.001 0.000 0.288 105 Y C 2.270 178.217 175.900 0.078 0.000 1.146 105 Y CA 1.664 59.841 58.100 0.128 0.000 1.164 105 Y CB -0.449 38.124 38.460 0.189 0.000 0.982 105 Y HN 0.062 nan 8.280 nan 0.000 0.515 106 W N 1.318 122.630 121.300 0.021 0.000 2.333 106 W HA -0.202 4.459 4.660 0.001 0.000 0.316 106 W C 2.364 178.773 176.519 -0.183 0.000 1.215 106 W CA 2.448 59.651 57.345 -0.236 0.000 1.278 106 W CB -0.335 29.002 29.460 -0.204 0.000 1.154 106 W HN -0.127 nan 8.180 nan 0.000 0.486 107 R N -0.418 120.145 120.500 0.105 0.000 2.090 107 R HA -0.082 4.259 4.340 0.002 0.000 0.228 107 R C 1.578 177.771 176.300 -0.177 0.000 1.110 107 R CA 1.429 57.495 56.100 -0.057 0.000 0.973 107 R CB -0.592 29.852 30.300 0.240 0.000 0.869 107 R HN 0.232 nan 8.270 nan 0.000 0.440 108 N N -0.000 118.623 118.700 -0.128 0.000 2.392 108 N HA -0.019 4.722 4.740 0.002 0.000 0.177 108 N C 0.817 176.182 175.510 -0.241 0.000 1.066 108 N CA 0.743 53.707 53.050 -0.142 0.000 0.895 108 N CB 0.572 39.026 38.487 -0.055 0.000 0.988 108 N HN 0.376 nan 8.380 nan 0.000 0.457 109 E N -0.725 119.226 120.200 -0.416 0.000 2.717 109 E HA 0.101 4.452 4.350 0.002 0.000 0.204 109 E C 1.255 177.507 176.600 -0.579 0.000 0.911 109 E CA -0.181 55.904 56.400 -0.524 0.000 1.370 109 E CB 0.049 29.291 29.700 -0.764 0.000 1.315 109 E HN -0.049 nan 8.360 nan 0.000 0.643 110 L N 1.949 122.724 121.223 -0.747 0.000 2.023 110 L HA -0.055 4.286 4.340 0.002 0.000 0.205 110 L C 2.059 178.621 176.870 -0.514 0.000 1.073 110 L CA 1.380 55.877 54.840 -0.572 0.000 0.745 110 L CB -0.204 41.518 42.059 -0.563 0.000 0.900 110 L HN 0.095 nan 8.230 nan 0.000 0.435 111 I N 0.215 120.367 120.570 -0.697 0.000 2.226 111 I HA -0.167 4.004 4.170 0.002 0.000 0.245 111 I C -0.072 175.813 176.117 -0.386 0.000 1.100 111 I CA 1.468 62.393 61.300 -0.624 0.000 1.374 111 I CB -2.604 34.856 38.000 -0.900 0.000 1.057 111 I HN 0.232 nan 8.210 nan 0.000 0.413 112 P HA -0.112 nan 4.420 nan 0.000 0.215 112 P C 1.719 178.904 177.300 -0.192 0.000 1.153 112 P CA 1.965 64.925 63.100 -0.232 0.000 0.853 112 P CB 0.030 31.603 31.700 -0.212 0.000 0.788 113 A N -0.833 121.859 122.820 -0.212 0.000 1.898 113 A HA -0.145 4.176 4.320 0.002 0.000 0.216 113 A C 2.197 179.700 177.584 -0.136 0.000 1.181 113 A CA 1.352 53.295 52.037 -0.156 0.000 0.620 113 A CB -1.622 17.285 19.000 -0.155 0.000 0.819 113 A HN 0.107 nan 8.150 nan 0.000 0.442 114 L N -1.203 119.920 121.223 -0.168 0.000 2.093 114 L HA -0.159 4.182 4.340 0.002 0.000 0.208 114 L C 2.771 179.576 176.870 -0.108 0.000 1.085 114 L CA 1.288 56.050 54.840 -0.131 0.000 0.755 114 L CB -0.385 41.583 42.059 -0.153 0.000 0.904 114 L HN 0.415 nan 8.230 nan 0.000 0.435 115 M N -1.160 118.363 119.600 -0.128 0.000 2.296 115 M HA -0.122 4.359 4.480 0.002 0.000 0.265 115 M C 2.131 178.386 176.300 -0.075 0.000 1.064 115 M CA 1.418 56.659 55.300 -0.098 0.000 1.109 115 M CB -0.153 32.380 32.600 -0.111 0.000 1.396 115 M HN 0.150 nan 8.290 nan 0.000 0.430 116 R N 0.237 120.690 120.500 -0.079 0.000 2.210 116 R HA 0.260 4.601 4.340 0.002 0.000 0.203 116 R C 0.700 176.972 176.300 -0.047 0.000 1.010 116 R CA 0.232 56.295 56.100 -0.060 0.000 1.008 116 R CB -0.250 30.012 30.300 -0.064 0.000 0.923 116 R HN 0.216 nan 8.270 nan 0.000 0.469 117 A N 2.094 124.884 122.820 -0.050 0.000 2.548 117 A HA -0.027 4.294 4.320 0.002 0.000 0.247 117 A C 0.815 178.385 177.584 -0.025 0.000 1.067 117 A CA 0.169 52.184 52.037 -0.036 0.000 0.757 117 A CB 0.403 19.381 19.000 -0.036 0.000 0.996 117 A HN 0.125 nan 8.150 nan 0.000 0.504 118 Q N 0.757 120.546 119.800 -0.018 0.000 2.384 118 Q HA 0.083 4.424 4.340 0.002 0.000 0.207 118 Q C -0.232 175.764 176.000 -0.006 0.000 0.904 118 Q CA 0.882 56.677 55.803 -0.012 0.000 0.933 118 Q CB 0.115 28.846 28.738 -0.011 0.000 1.077 118 Q HN 1.025 nan 8.270 nan 0.000 0.522 119 N N -2.171 116.526 118.700 -0.005 0.000 2.934 119 N HA 0.283 5.024 4.740 0.002 0.000 0.253 119 N C -0.229 175.283 175.510 0.004 0.000 1.466 119 N CA -0.740 52.312 53.050 0.002 0.000 0.858 119 N CB 0.676 39.165 38.487 0.004 0.000 1.459 119 N HN -0.286 nan 8.380 nan 0.000 0.532 120 R N -0.420 120.087 120.500 0.013 0.000 2.310 120 R HA 0.106 4.447 4.340 0.002 0.000 0.202 120 R C 0.332 176.645 176.300 0.021 0.000 0.933 120 R CA 0.086 56.198 56.100 0.020 0.000 1.054 120 R CB -0.051 30.270 30.300 0.034 0.000 0.985 120 R HN 0.568 nan 8.270 nan 0.000 0.489 121 E N 0.515 120.724 120.200 0.016 0.000 2.049 121 E HA -0.194 4.158 4.350 0.002 0.000 0.198 121 E C 1.911 178.521 176.600 0.016 0.000 1.007 121 E CA 2.294 58.704 56.400 0.016 0.000 0.809 121 E CB -0.460 29.247 29.700 0.012 0.000 0.749 121 E HN 0.401 nan 8.360 nan 0.000 0.450 122 T N -1.686 112.873 114.554 0.010 0.000 3.040 122 T HA 0.139 4.490 4.350 0.002 0.000 0.252 122 T C 1.966 176.673 174.700 0.012 0.000 1.064 122 T CA 0.489 62.596 62.100 0.011 0.000 1.110 122 T CB -0.179 68.691 68.868 0.004 0.000 0.921 122 T HN 0.024 nan 8.240 nan 0.000 0.480 123 V N 1.716 121.632 119.914 0.003 0.000 2.809 123 V HA -0.069 4.052 4.120 0.002 0.000 0.256 123 V C 2.484 178.585 176.094 0.012 0.000 1.080 123 V CA 1.675 63.973 62.300 -0.004 0.000 1.102 123 V CB -0.873 30.934 31.823 -0.026 0.000 0.705 123 V HN 0.551 nan 8.190 nan 0.000 0.475 124 S N 0.497 116.213 115.700 0.027 0.000 2.383 124 S HA -0.173 4.298 4.470 0.002 0.000 0.229 124 S C 2.121 176.753 174.600 0.053 0.000 1.030 124 S CA 1.520 59.748 58.200 0.046 0.000 1.002 124 S CB -0.425 62.812 63.200 0.062 0.000 0.829 124 S HN 0.813 nan 8.310 nan 0.000 0.467 125 A N 1.655 124.505 122.820 0.051 0.000 1.969 125 A HA -0.108 4.214 4.320 0.002 0.000 0.218 125 A C 1.732 179.367 177.584 0.086 0.000 1.169 125 A CA 1.373 53.446 52.037 0.061 0.000 0.635 125 A CB -0.400 18.631 19.000 0.052 0.000 0.810 125 A HN 0.370 nan 8.150 nan 0.000 0.445 126 D N -0.223 120.234 120.400 0.094 0.000 2.149 126 D HA -0.072 4.569 4.640 0.002 0.000 0.201 126 D C 2.040 178.459 176.300 0.198 0.000 0.972 126 D CA 1.163 55.270 54.000 0.179 0.000 0.835 126 D CB -0.287 40.571 40.800 0.097 0.000 0.966 126 D HN 0.227 nan 8.370 nan 0.000 0.476 127 V N 0.981 120.947 119.914 0.085 0.000 2.343 127 V HA -0.221 3.900 4.120 0.002 0.000 0.247 127 V C 2.661 178.787 176.094 0.054 0.000 1.051 127 V CA 1.856 64.177 62.300 0.034 0.000 1.036 127 V CB -0.481 31.265 31.823 -0.129 0.000 0.654 127 V HN 0.202 nan 8.190 nan 0.000 0.451 128 S N -0.936 114.796 115.700 0.054 0.000 2.382 128 S HA -0.320 4.151 4.470 0.002 0.000 0.228 128 S C 2.085 176.710 174.600 0.042 0.000 1.027 128 S CA 2.269 60.508 58.200 0.065 0.000 0.991 128 S CB -0.267 62.978 63.200 0.074 0.000 0.823 128 S HN 0.697 nan 8.310 nan 0.000 0.469 129 Q N -1.010 118.816 119.800 0.045 0.000 2.079 129 Q HA -0.110 4.231 4.340 0.002 0.000 0.200 129 Q C 1.900 177.832 176.000 -0.113 0.000 0.974 129 Q CA 1.601 57.370 55.803 -0.058 0.000 0.840 129 Q CB -0.336 28.344 28.738 -0.096 0.000 0.898 129 Q HN 0.661 nan 8.270 nan 0.000 0.430 130 F N 0.265 120.133 119.950 -0.137 0.000 2.102 130 F HA -0.179 4.349 4.527 0.001 0.000 0.298 130 F C 1.868 177.634 175.800 -0.058 0.000 1.105 130 F CA 1.245 59.196 58.000 -0.080 0.000 1.239 130 F CB -0.398 38.700 39.000 0.163 0.000 0.991 130 F HN -0.092 nan 8.300 nan 0.000 0.474 131 V N 0.441 120.317 119.914 -0.064 0.000 2.407 131 V HA -0.265 3.856 4.120 0.002 0.000 0.248 131 V C 2.719 178.728 176.094 -0.142 0.000 1.055 131 V CA 1.603 63.822 62.300 -0.134 0.000 1.049 131 V CB -1.574 30.264 31.823 0.025 0.000 0.662 131 V HN 0.473 nan 8.190 nan 0.000 0.455 132 A N 0.628 123.384 122.820 -0.106 0.000 1.933 132 A HA -0.067 4.254 4.320 0.002 0.000 0.218 132 A C 2.429 179.916 177.584 -0.162 0.000 1.175 132 A CA 1.832 53.807 52.037 -0.104 0.000 0.628 132 A CB -1.148 17.805 19.000 -0.079 0.000 0.814 132 A HN 0.513 nan 8.150 nan 0.000 0.444 133 G N -0.072 108.591 108.800 -0.228 0.000 2.418 133 G HA2 -0.179 3.782 3.960 0.002 0.000 0.217 133 G HA3 -0.179 3.782 3.960 0.002 0.000 0.217 133 G C 1.558 176.284 174.900 -0.289 0.000 1.158 133 G CA 1.072 46.018 45.100 -0.257 0.000 0.771 133 G HN 0.435 nan 8.290 nan 0.000 0.545 134 L N 0.397 121.390 121.223 -0.382 0.000 2.017 134 L HA -0.063 4.278 4.340 0.002 0.000 0.208 134 L C 2.548 179.293 176.870 -0.207 0.000 1.073 134 L CA 1.243 55.883 54.840 -0.333 0.000 0.745 134 L CB -0.401 41.435 42.059 -0.372 0.000 0.894 134 L HN 0.085 nan 8.230 nan 0.000 0.432 135 D N -0.495 119.807 120.400 -0.163 0.000 2.144 135 D HA -0.234 4.407 4.640 0.002 0.000 0.199 135 D C 2.126 178.352 176.300 -0.123 0.000 0.984 135 D CA 1.036 54.971 54.000 -0.107 0.000 0.834 135 D CB -0.080 40.677 40.800 -0.072 0.000 0.955 135 D HN 0.352 nan 8.370 nan 0.000 0.465 136 Q N -0.159 119.552 119.800 -0.147 0.000 2.084 136 Q HA -0.142 4.199 4.340 0.002 0.000 0.202 136 Q C 2.179 178.056 176.000 -0.206 0.000 0.978 136 Q CA 0.832 56.544 55.803 -0.150 0.000 0.844 136 Q CB -0.144 28.507 28.738 -0.145 0.000 0.898 136 Q HN 0.197 nan 8.270 nan 0.000 0.426 137 L N -0.135 120.929 121.223 -0.264 0.000 2.046 137 L HA -0.143 4.198 4.340 0.002 0.000 0.208 137 L C 2.145 178.691 176.870 -0.538 0.000 1.077 137 L CA 1.339 55.923 54.840 -0.426 0.000 0.747 137 L CB -0.438 41.380 42.059 -0.401 0.000 0.896 137 L HN 0.098 nan 8.230 nan 0.000 0.432 138 V N -0.979 118.772 119.914 -0.271 0.000 2.343 138 V HA -0.265 3.856 4.120 0.002 0.000 0.247 138 V C 2.550 178.609 176.094 -0.058 0.000 1.051 138 V CA 1.888 64.141 62.300 -0.079 0.000 1.036 138 V CB -0.530 31.295 31.823 0.003 0.000 0.654 138 V HN 0.513 nan 8.190 nan 0.000 0.451 139 S N 0.533 116.175 115.700 -0.096 0.000 2.399 139 S HA -0.114 4.357 4.470 0.002 0.000 0.231 139 S C 1.865 176.422 174.600 -0.070 0.000 1.022 139 S CA 1.238 59.401 58.200 -0.062 0.000 0.983 139 S CB -0.413 62.746 63.200 -0.067 0.000 0.803 139 S HN 0.705 nan 8.310 nan 0.000 0.480 140 G N -0.361 108.345 108.800 -0.158 0.000 2.920 140 G HA2 0.223 4.184 3.960 0.002 0.000 0.208 140 G HA3 0.223 4.184 3.960 0.002 0.000 0.208 140 G C 0.283 175.135 174.900 -0.079 0.000 1.159 140 G CA -0.291 44.717 45.100 -0.154 0.000 0.784 140 G HN 0.362 nan 8.290 nan 0.000 0.535 141 F N 0.000 119.928 119.950 -0.037 0.000 2.286 141 F HA 0.000 4.528 4.527 0.002 0.000 0.279 141 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 141 F CB 0.000 38.974 39.000 -0.043 0.000 1.145 141 F HN 0.000 nan 8.300 nan 0.000 0.574