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 1nze_1_A DATA FIRST_RESID 38 DATA SEQUENCE FYLQPLPPTE AAQRAKVSAS EILNVKQFID RKAWPSLQND LRLRASYLRY DATA SEQUENCE DLKTVISAKP KDEKKSLQEL TSKLFSSIDN LDHAAKIKSP TEAEKYYGQT DATA SEQUENCE VSNINEVLAK LG 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 38 F HA 0.000 nan 4.527 nan 0.000 0.279 38 F C 0.000 175.722 175.800 -0.131 0.000 0.967 38 F CA 0.000 57.931 58.000 -0.115 0.000 1.383 38 F CB 0.000 38.885 39.000 -0.192 0.000 1.145 39 Y N 0.814 121.040 120.300 -0.122 0.000 2.393 39 Y HA 1.015 5.565 4.550 -0.000 0.000 0.341 39 Y C -0.431 175.384 175.900 -0.141 0.000 0.988 39 Y CA -1.221 56.812 58.100 -0.112 0.000 1.078 39 Y CB 0.921 39.346 38.460 -0.058 0.000 1.203 39 Y HN 2.692 nan 8.280 nan 0.000 0.453 40 L N 0.857 121.967 121.223 -0.189 0.000 2.381 40 L HA 1.022 5.362 4.340 -0.000 0.000 0.268 40 L C -0.253 176.503 176.870 -0.190 0.000 0.997 40 L CA -0.992 53.736 54.840 -0.186 0.000 0.818 40 L CB 0.925 42.772 42.059 -0.353 0.000 1.310 40 L HN 1.878 nan 8.230 nan 0.000 0.416 41 Q N 2.273 122.023 119.800 -0.083 0.000 2.394 41 Q HA 0.689 5.029 4.340 -0.000 0.000 0.259 41 Q C -2.232 173.726 176.000 -0.070 0.000 1.021 41 Q CA -1.591 54.167 55.803 -0.076 0.000 0.805 41 Q CB 0.123 28.852 28.738 -0.015 0.000 1.226 41 Q HN 0.878 nan 8.270 nan 0.000 0.476 42 P HA 0.332 nan 4.420 nan 0.000 0.269 42 P C -0.653 176.697 177.300 0.083 0.000 1.205 42 P CA 0.064 63.187 63.100 0.037 0.000 0.780 42 P CB 0.466 32.261 31.700 0.158 0.000 0.858 43 L N 0.808 122.109 121.223 0.130 0.000 2.415 43 L HA 0.611 4.951 4.340 -0.000 0.000 0.256 43 L C -2.417 174.505 176.870 0.086 0.000 1.010 43 L CA -2.192 52.700 54.840 0.086 0.000 0.826 43 L CB 2.114 44.215 42.059 0.071 0.000 1.405 43 L HN 0.277 nan 8.230 nan 0.000 0.410 44 P HA 0.317 nan 4.420 nan 0.000 0.278 44 P C -2.739 174.585 177.300 0.041 0.000 1.258 44 P CA -1.966 61.162 63.100 0.047 0.000 0.811 44 P CB 0.074 31.795 31.700 0.034 0.000 1.063 45 P HA -0.128 nan 4.420 nan 0.000 0.255 45 P C 0.300 177.615 177.300 0.025 0.000 1.141 45 P CA 1.813 64.928 63.100 0.026 0.000 0.767 45 P CB -1.021 30.691 31.700 0.019 0.000 0.726 46 T N 0.279 114.849 114.554 0.027 0.000 3.704 46 T HA -0.231 4.119 4.350 -0.000 0.000 0.388 46 T C 0.464 175.178 174.700 0.022 0.000 0.763 46 T CA 1.209 63.324 62.100 0.024 0.000 2.005 46 T CB -2.190 66.688 68.868 0.018 0.000 1.752 46 T HN 0.624 nan 8.240 nan 0.000 0.747 47 E N -1.052 119.165 120.200 0.027 0.000 2.640 47 E HA 0.344 4.694 4.350 -0.000 0.000 0.197 47 E C 1.961 178.579 176.600 0.030 0.000 0.925 47 E CA 0.307 56.721 56.400 0.023 0.000 1.604 47 E CB -0.056 29.659 29.700 0.024 0.000 1.769 47 E HN 0.590 nan 8.360 nan 0.000 0.965 48 A N 0.988 123.835 122.820 0.044 0.000 2.030 48 A HA 0.286 4.606 4.320 -0.000 0.000 0.215 48 A C 2.126 179.745 177.584 0.058 0.000 1.164 48 A CA 1.139 53.214 52.037 0.065 0.000 0.697 48 A CB -0.041 19.010 19.000 0.085 0.000 0.827 48 A HN 0.171 nan 8.150 nan 0.000 0.457 49 A N -0.996 121.849 122.820 0.042 0.000 2.067 49 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 49 A C 2.037 179.638 177.584 0.028 0.000 1.156 49 A CA 1.057 53.116 52.037 0.037 0.000 0.683 49 A CB -0.238 18.779 19.000 0.029 0.000 0.808 49 A HN 0.442 nan 8.150 nan 0.000 0.455 50 Q N -0.512 119.301 119.800 0.021 0.000 2.137 50 Q HA -0.058 4.282 4.340 -0.000 0.000 0.198 50 Q C 2.189 178.192 176.000 0.005 0.000 0.960 50 Q CA 0.953 56.763 55.803 0.010 0.000 0.847 50 Q CB -0.281 28.460 28.738 0.005 0.000 0.915 50 Q HN 0.661 nan 8.270 nan 0.000 0.448 51 R N 0.359 120.863 120.500 0.006 0.000 2.090 51 R HA 0.004 4.344 4.340 -0.000 0.000 0.228 51 R C 2.027 178.335 176.300 0.014 0.000 1.110 51 R CA 0.971 57.063 56.100 -0.014 0.000 0.973 51 R CB 0.000 30.287 30.300 -0.021 0.000 0.869 51 R HN 0.178 nan 8.270 nan 0.000 0.440 52 A N 1.414 124.264 122.820 0.050 0.000 1.902 52 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 52 A C 1.961 179.574 177.584 0.048 0.000 1.181 52 A CA 1.311 53.393 52.037 0.075 0.000 0.623 52 A CB -0.256 18.795 19.000 0.085 0.000 0.818 52 A HN 0.263 nan 8.150 nan 0.000 0.443 53 K N -0.418 119.999 120.400 0.029 0.000 2.147 53 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 53 K C 1.796 178.403 176.600 0.013 0.000 1.049 53 K CA 1.297 57.595 56.287 0.018 0.000 0.936 53 K CB -0.251 32.256 32.500 0.011 0.000 0.722 53 K HN 0.347 nan 8.250 nan 0.000 0.446 54 V N 0.760 120.678 119.914 0.007 0.000 2.407 54 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 54 V C 2.017 178.118 176.094 0.012 0.000 1.041 54 V CA 1.618 63.917 62.300 -0.002 0.000 1.040 54 V CB -0.065 31.741 31.823 -0.028 0.000 0.671 54 V HN 0.219 nan 8.190 nan 0.000 0.455 55 S N 0.459 116.176 115.700 0.028 0.000 2.402 55 S HA -0.086 4.384 4.470 -0.000 0.000 0.229 55 S C 2.191 176.830 174.600 0.065 0.000 1.021 55 S CA 1.214 59.456 58.200 0.070 0.000 0.974 55 S CB -0.345 62.935 63.200 0.134 0.000 0.800 55 S HN 0.626 nan 8.310 nan 0.000 0.484 56 A N 1.980 124.825 122.820 0.041 0.000 1.930 56 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 56 A C 2.339 179.933 177.584 0.015 0.000 1.175 56 A CA 1.830 53.875 52.037 0.014 0.000 0.627 56 A CB -0.829 18.172 19.000 0.001 0.000 0.815 56 A HN 0.597 nan 8.150 nan 0.000 0.443 57 S N 0.199 115.912 115.700 0.021 0.000 2.387 57 S HA -0.145 4.325 4.470 -0.000 0.000 0.226 57 S C 1.589 176.215 174.600 0.043 0.000 1.026 57 S CA 1.218 59.432 58.200 0.024 0.000 0.972 57 S CB -0.463 62.747 63.200 0.017 0.000 0.814 57 S HN 0.695 nan 8.310 nan 0.000 0.477 58 E N 1.169 121.401 120.200 0.053 0.000 2.204 58 E HA 0.039 4.389 4.350 -0.000 0.000 0.194 58 E C 1.907 178.571 176.600 0.108 0.000 0.989 58 E CA 0.909 57.355 56.400 0.076 0.000 0.824 58 E CB -0.334 29.417 29.700 0.084 0.000 0.756 58 E HN 0.550 nan 8.360 nan 0.000 0.477 59 I N 1.031 121.658 120.570 0.095 0.000 2.252 59 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 59 I C 2.236 178.442 176.117 0.147 0.000 1.102 59 I CA 0.891 62.258 61.300 0.113 0.000 1.385 59 I CB -0.184 37.847 38.000 0.051 0.000 1.064 59 I HN 0.142 nan 8.210 nan 0.000 0.414 60 L N 0.395 121.678 121.223 0.101 0.000 2.127 60 L HA -0.245 4.095 4.340 -0.000 0.000 0.211 60 L C 1.914 178.928 176.870 0.240 0.000 1.089 60 L CA 1.257 56.184 54.840 0.146 0.000 0.757 60 L CB -0.783 41.322 42.059 0.076 0.000 0.899 60 L HN 0.370 nan 8.230 nan 0.000 0.434 61 N N 0.204 118.989 118.700 0.142 0.000 2.571 61 N HA -0.078 4.662 4.740 -0.000 0.000 0.189 61 N C 1.595 177.125 175.510 0.032 0.000 1.154 61 N CA 1.065 54.155 53.050 0.066 0.000 0.907 61 N CB 0.363 38.869 38.487 0.030 0.000 0.977 61 N HN 0.353 nan 8.380 nan 0.000 0.449 62 V N -1.815 118.210 119.914 0.185 0.000 3.541 62 V HA 0.055 4.175 4.120 -0.000 0.000 0.267 62 V C 2.108 178.236 176.094 0.058 0.000 1.213 62 V CA 0.601 63.056 62.300 0.258 0.000 1.149 62 V CB -0.338 31.739 31.823 0.424 0.000 0.822 62 V HN 0.040 nan 8.190 nan 0.000 0.462 63 K N 1.370 121.696 120.400 -0.125 0.000 2.113 63 K HA -0.283 4.037 4.320 -0.000 0.000 0.208 63 K C 2.303 178.725 176.600 -0.296 0.000 1.047 63 K CA 2.187 58.187 56.287 -0.480 0.000 0.928 63 K CB -0.232 31.908 32.500 -0.600 0.000 0.716 63 K HN 0.806 nan 8.250 nan 0.000 0.446 64 Q N -0.217 119.407 119.800 -0.294 0.000 2.226 64 Q HA -0.182 4.157 4.340 -0.000 0.000 0.204 64 Q C 1.549 177.359 176.000 -0.317 0.000 0.975 64 Q CA 1.377 56.981 55.803 -0.332 0.000 0.866 64 Q CB -0.253 28.234 28.738 -0.419 0.000 0.915 64 Q HN 0.295 nan 8.270 nan 0.000 0.440 65 F N 0.990 120.860 119.950 -0.133 0.000 2.367 65 F HA 0.094 4.621 4.527 0.000 0.000 0.298 65 F C 2.164 177.796 175.800 -0.280 0.000 1.094 65 F CA 0.327 58.228 58.000 -0.164 0.000 1.409 65 F CB -0.201 38.750 39.000 -0.081 0.000 1.064 65 F HN 0.002 nan 8.300 nan 0.000 0.528 66 I N -0.336 120.193 120.570 -0.069 0.000 2.353 66 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 66 I C 1.809 177.779 176.117 -0.246 0.000 1.119 66 I CA 1.101 62.306 61.300 -0.158 0.000 1.417 66 I CB -0.371 37.588 38.000 -0.069 0.000 1.078 66 I HN -0.018 nan 8.210 nan 0.000 0.421 67 D N 0.962 121.241 120.400 -0.201 0.000 2.144 67 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 67 D C 2.168 178.359 176.300 -0.182 0.000 0.978 67 D CA 1.129 55.028 54.000 -0.169 0.000 0.833 67 D CB -0.125 40.584 40.800 -0.152 0.000 0.961 67 D HN 0.240 nan 8.370 nan 0.000 0.470 68 R N 0.278 120.657 120.500 -0.201 0.000 2.310 68 R HA 0.134 4.474 4.340 -0.000 0.000 0.202 68 R C 0.280 176.404 176.300 -0.294 0.000 0.933 68 R CA 0.025 56.014 56.100 -0.184 0.000 1.054 68 R CB 0.187 30.412 30.300 -0.125 0.000 0.985 68 R HN 0.016 nan 8.270 nan 0.000 0.489 69 K N -0.567 119.526 120.400 -0.511 0.000 3.069 69 K HA -0.197 4.123 4.320 -0.000 0.000 0.267 69 K C -0.487 175.442 176.600 -1.119 0.000 1.082 69 K CA 0.542 56.199 56.287 -1.049 0.000 0.782 69 K CB -1.285 30.875 32.500 -0.568 0.000 1.230 69 K HN 0.304 nan 8.250 nan 0.000 0.488 70 A N 0.216 122.646 122.820 -0.651 0.000 3.078 70 A HA 0.230 4.550 4.320 -0.000 0.000 0.279 70 A C 0.925 178.345 177.584 -0.273 0.000 1.594 70 A CA -0.561 51.276 52.037 -0.332 0.000 1.301 70 A CB -0.606 18.355 19.000 -0.066 0.000 1.162 70 A HN 0.508 nan 8.150 nan 0.000 0.585 71 W N 1.476 122.774 121.300 -0.003 0.000 2.318 71 W HA -0.184 4.476 4.660 -0.000 0.000 0.313 71 W C -0.430 176.046 176.519 -0.073 0.000 1.221 71 W CA 1.730 59.059 57.345 -0.026 0.000 1.266 71 W CB -0.982 28.467 29.460 -0.019 0.000 1.150 71 W HN 0.488 nan 8.180 nan 0.000 0.496 72 P HA -0.107 nan 4.420 nan 0.000 0.218 72 P C 1.347 178.583 177.300 -0.107 0.000 1.149 72 P CA 1.847 64.963 63.100 0.027 0.000 0.817 72 P CB -0.092 31.622 31.700 0.024 0.000 0.785 73 S N 0.213 115.776 115.700 -0.228 0.000 2.355 73 S HA -0.107 4.363 4.470 -0.000 0.000 0.222 73 S C 1.896 176.004 174.600 -0.820 0.000 1.031 73 S CA 0.903 58.770 58.200 -0.555 0.000 0.993 73 S CB -1.184 61.601 63.200 -0.691 0.000 0.859 73 S HN 0.082 nan 8.310 nan 0.000 0.453 74 L N 2.032 122.903 121.223 -0.587 0.000 2.042 74 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 74 L C 2.127 178.950 176.870 -0.078 0.000 1.076 74 L CA 1.830 56.526 54.840 -0.240 0.000 0.749 74 L CB -0.863 41.281 42.059 0.143 0.000 0.893 74 L HN 0.291 nan 8.230 nan 0.000 0.432 75 Q N -0.732 119.047 119.800 -0.035 0.000 2.079 75 Q HA -0.158 4.182 4.340 -0.000 0.000 0.200 75 Q C 1.988 177.972 176.000 -0.025 0.000 0.974 75 Q CA 1.556 57.363 55.803 0.007 0.000 0.840 75 Q CB -0.222 28.531 28.738 0.025 0.000 0.898 75 Q HN 0.625 nan 8.270 nan 0.000 0.430 76 N N 0.893 119.545 118.700 -0.080 0.000 2.188 76 N HA -0.159 4.581 4.740 -0.000 0.000 0.184 76 N C 1.258 176.743 175.510 -0.042 0.000 1.018 76 N CA 1.420 54.433 53.050 -0.062 0.000 0.858 76 N CB -0.251 38.186 38.487 -0.083 0.000 0.989 76 N HN 0.262 nan 8.380 nan 0.000 0.426 77 D N 0.354 120.701 120.400 -0.088 0.000 2.117 77 D HA -0.068 4.572 4.640 -0.000 0.000 0.198 77 D C 1.941 178.292 176.300 0.085 0.000 0.982 77 D CA 0.300 54.311 54.000 0.019 0.000 0.828 77 D CB 0.015 40.850 40.800 0.057 0.000 0.967 77 D HN -0.006 nan 8.370 nan 0.000 0.464 78 L N 0.517 121.785 121.223 0.075 0.000 2.093 78 L HA 0.003 4.343 4.340 -0.000 0.000 0.208 78 L C 2.240 179.167 176.870 0.095 0.000 1.085 78 L CA 1.530 56.434 54.840 0.107 0.000 0.755 78 L CB -0.425 41.700 42.059 0.111 0.000 0.904 78 L HN -0.087 nan 8.230 nan 0.000 0.435 79 R N -1.186 119.354 120.500 0.066 0.000 2.073 79 R HA -0.178 4.162 4.340 -0.000 0.000 0.234 79 R C 2.226 178.558 176.300 0.053 0.000 1.134 79 R CA 1.840 57.974 56.100 0.056 0.000 0.952 79 R CB -0.493 29.823 30.300 0.026 0.000 0.850 79 R HN 0.378 nan 8.270 nan 0.000 0.433 80 L N 0.758 122.011 121.223 0.051 0.000 1.994 80 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 80 L C 2.071 179.014 176.870 0.121 0.000 1.071 80 L CA 1.803 56.669 54.840 0.044 0.000 0.745 80 L CB -0.396 41.715 42.059 0.087 0.000 0.892 80 L HN -0.014 nan 8.230 nan 0.000 0.431 81 R N 0.400 121.010 120.500 0.184 0.000 2.103 81 R HA -0.088 4.252 4.340 -0.000 0.000 0.242 81 R C 2.303 178.739 176.300 0.228 0.000 1.142 81 R CA 1.497 57.736 56.100 0.232 0.000 0.960 81 R CB -1.670 28.734 30.300 0.173 0.000 0.858 81 R HN 0.593 nan 8.270 nan 0.000 0.439 82 A N -0.169 122.767 122.820 0.192 0.000 1.902 82 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 82 A C 2.317 180.073 177.584 0.287 0.000 1.181 82 A CA 2.013 54.220 52.037 0.283 0.000 0.623 82 A CB -0.638 18.512 19.000 0.251 0.000 0.818 82 A HN 0.315 nan 8.150 nan 0.000 0.443 83 S N -1.626 114.145 115.700 0.118 0.000 2.382 83 S HA -0.132 4.338 4.470 -0.000 0.000 0.228 83 S C 1.784 176.397 174.600 0.023 0.000 1.027 83 S CA 1.423 59.626 58.200 0.005 0.000 0.991 83 S CB -0.519 62.593 63.200 -0.146 0.000 0.823 83 S HN 0.685 nan 8.310 nan 0.000 0.469 84 Y N 0.758 121.138 120.300 0.134 0.000 2.109 84 Y HA -0.097 4.453 4.550 0.000 0.000 0.285 84 Y C 2.371 178.383 175.900 0.187 0.000 1.131 84 Y CA 0.731 58.910 58.100 0.132 0.000 1.121 84 Y CB -0.399 38.117 38.460 0.094 0.000 0.987 84 Y HN 0.151 nan 8.280 nan 0.000 0.495 85 L N 0.711 122.163 121.223 0.381 0.000 2.051 85 L HA -0.274 4.066 4.340 -0.000 0.000 0.214 85 L C 2.390 179.510 176.870 0.417 0.000 1.076 85 L CA 1.775 56.830 54.840 0.359 0.000 0.758 85 L CB -0.672 41.583 42.059 0.326 0.000 0.890 85 L HN 0.098 nan 8.230 nan 0.000 0.433 86 R N -2.402 118.323 120.500 0.375 0.000 2.073 86 R HA -0.234 4.106 4.340 -0.000 0.000 0.234 86 R C 2.341 178.644 176.300 0.004 0.000 1.134 86 R CA 1.877 57.964 56.100 -0.021 0.000 0.952 86 R CB -0.537 29.582 30.300 -0.301 0.000 0.850 86 R HN 0.438 nan 8.270 nan 0.000 0.433 87 Y N 0.976 121.287 120.300 0.018 0.000 2.242 87 Y HA -0.183 4.367 4.550 -0.000 0.000 0.291 87 Y C 1.570 177.505 175.900 0.058 0.000 1.137 87 Y CA 1.881 59.995 58.100 0.023 0.000 1.181 87 Y CB 0.175 38.657 38.460 0.038 0.000 0.989 87 Y HN 0.158 nan 8.280 nan 0.000 0.527 88 D N -0.498 120.059 120.400 0.261 0.000 2.277 88 D HA -0.082 4.558 4.640 -0.000 0.000 0.208 88 D C 2.147 178.508 176.300 0.101 0.000 0.962 88 D CA 0.792 54.904 54.000 0.187 0.000 0.865 88 D CB -0.121 40.796 40.800 0.194 0.000 0.939 88 D HN 0.376 nan 8.370 nan 0.000 0.510 89 L N 0.634 121.920 121.223 0.104 0.000 2.131 89 L HA -0.072 4.268 4.340 -0.000 0.000 0.206 89 L C 2.305 179.183 176.870 0.014 0.000 1.087 89 L CA 0.776 55.667 54.840 0.085 0.000 0.767 89 L CB -0.088 42.070 42.059 0.165 0.000 0.917 89 L HN -0.097 nan 8.230 nan 0.000 0.441 90 K N -0.367 119.999 120.400 -0.056 0.000 2.063 90 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 90 K C 2.021 178.559 176.600 -0.104 0.000 1.048 90 K CA 1.726 57.941 56.287 -0.120 0.000 0.928 90 K CB -0.674 31.679 32.500 -0.245 0.000 0.713 90 K HN 0.305 nan 8.250 nan 0.000 0.442 91 T N 1.679 116.175 114.554 -0.097 0.000 2.674 91 T HA -0.089 4.261 4.350 -0.000 0.000 0.265 91 T C 2.148 176.843 174.700 -0.009 0.000 1.039 91 T CA 1.301 63.373 62.100 -0.046 0.000 1.150 91 T CB -0.293 68.585 68.868 0.016 0.000 0.864 91 T HN -0.078 nan 8.240 nan 0.000 0.427 92 V N 1.269 121.190 119.914 0.011 0.000 2.568 92 V HA -0.117 4.003 4.120 -0.000 0.000 0.253 92 V C 2.298 178.396 176.094 0.008 0.000 1.072 92 V CA 1.269 63.579 62.300 0.018 0.000 1.084 92 V CB -0.631 31.210 31.823 0.031 0.000 0.676 92 V HN 0.480 nan 8.190 nan 0.000 0.469 93 I N -0.583 119.986 120.570 -0.001 0.000 2.277 93 I HA -0.154 4.015 4.170 -0.000 0.000 0.243 93 I C 2.532 178.642 176.117 -0.012 0.000 1.094 93 I CA 1.217 62.514 61.300 -0.005 0.000 1.393 93 I CB -0.274 37.720 38.000 -0.010 0.000 1.078 93 I HN 0.249 nan 8.210 nan 0.000 0.417 94 S N 0.837 116.523 115.700 -0.023 0.000 2.383 94 S HA -0.110 4.360 4.470 -0.000 0.000 0.229 94 S C 1.597 176.191 174.600 -0.011 0.000 1.030 94 S CA 1.349 59.536 58.200 -0.022 0.000 1.002 94 S CB -0.241 62.940 63.200 -0.032 0.000 0.829 94 S HN 0.498 nan 8.310 nan 0.000 0.467 95 A N 0.885 123.702 122.820 -0.005 0.000 2.797 95 A HA 0.319 4.638 4.320 -0.000 0.000 0.287 95 A C 0.209 177.795 177.584 0.003 0.000 1.369 95 A CA -0.134 51.904 52.037 0.001 0.000 0.968 95 A CB 0.043 19.047 19.000 0.006 0.000 1.069 95 A HN -0.022 nan 8.150 nan 0.000 0.571 96 K N 0.818 121.219 120.400 0.001 0.000 2.270 96 K HA 0.470 4.790 4.320 -0.000 0.000 0.255 96 K C -3.180 173.421 176.600 0.001 0.000 0.936 96 K CA -2.525 53.764 56.287 0.002 0.000 0.809 96 K CB 1.586 34.088 32.500 0.003 0.000 1.131 96 K HN -0.050 nan 8.250 nan 0.000 0.427 97 P HA -0.013 nan 4.420 nan 0.000 0.260 97 P C 0.509 177.809 177.300 0.000 0.000 1.185 97 P CA 0.090 63.191 63.100 0.001 0.000 0.763 97 P CB 0.649 32.350 31.700 0.002 0.000 0.776 98 K N 4.941 125.341 120.400 -0.001 0.000 2.259 98 K HA -0.265 4.055 4.320 -0.000 0.000 0.206 98 K C 1.041 177.640 176.600 -0.001 0.000 1.044 98 K CA 2.484 58.770 56.287 -0.002 0.000 0.931 98 K CB -0.921 31.577 32.500 -0.002 0.000 0.726 98 K HN 0.567 nan 8.250 nan 0.000 0.467 99 D N -1.049 119.351 120.400 0.000 0.000 2.310 99 D HA -0.125 4.515 4.640 -0.000 0.000 0.212 99 D C 0.959 177.260 176.300 0.002 0.000 0.965 99 D CA 1.029 55.029 54.000 0.001 0.000 0.879 99 D CB 0.111 40.912 40.800 0.001 0.000 0.921 99 D HN 0.293 nan 8.370 nan 0.000 0.510 100 E N -0.587 119.614 120.200 0.002 0.000 2.601 100 E HA 0.106 4.456 4.350 -0.000 0.000 0.219 100 E C 1.220 177.822 176.600 0.004 0.000 0.964 100 E CA -0.113 56.289 56.400 0.004 0.000 1.050 100 E CB 0.484 30.187 29.700 0.004 0.000 1.068 100 E HN 0.322 nan 8.360 nan 0.000 0.496 101 K N 1.215 121.616 120.400 0.002 0.000 2.001 101 K HA -0.073 4.247 4.320 -0.000 0.000 0.208 101 K C 1.952 178.554 176.600 0.002 0.000 1.048 101 K CA 1.030 57.318 56.287 0.001 0.000 0.932 101 K CB 0.095 32.593 32.500 -0.003 0.000 0.715 101 K HN -0.091 nan 8.250 nan 0.000 0.437 102 K N 0.690 121.091 120.400 0.002 0.000 2.044 102 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 102 K C 2.369 178.973 176.600 0.007 0.000 1.049 102 K CA 1.742 58.031 56.287 0.003 0.000 0.927 102 K CB -0.300 32.201 32.500 0.001 0.000 0.713 102 K HN 0.018 nan 8.250 nan 0.000 0.443 103 S N 0.580 116.284 115.700 0.007 0.000 2.370 103 S HA -0.144 4.326 4.470 -0.000 0.000 0.226 103 S C 1.854 176.462 174.600 0.013 0.000 1.033 103 S CA 1.147 59.352 58.200 0.009 0.000 1.011 103 S CB -0.198 63.006 63.200 0.007 0.000 0.852 103 S HN 0.244 nan 8.310 nan 0.000 0.457 104 L N 1.709 122.940 121.223 0.015 0.000 2.109 104 L HA 0.093 4.433 4.340 -0.000 0.000 0.207 104 L C 2.498 179.387 176.870 0.031 0.000 1.086 104 L CA 1.978 56.831 54.840 0.022 0.000 0.760 104 L CB -1.005 41.067 42.059 0.020 0.000 0.910 104 L HN 0.417 nan 8.230 nan 0.000 0.437 105 Q N -0.627 119.187 119.800 0.024 0.000 2.135 105 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 105 Q C 2.031 178.052 176.000 0.035 0.000 0.981 105 Q CA 2.045 57.864 55.803 0.026 0.000 0.856 105 Q CB -0.003 28.740 28.738 0.009 0.000 0.902 105 Q HN 0.632 nan 8.270 nan 0.000 0.425 106 E N -0.156 120.060 120.200 0.027 0.000 2.107 106 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 106 E C 2.014 178.635 176.600 0.034 0.000 0.982 106 E CA 0.805 57.221 56.400 0.027 0.000 0.809 106 E CB 0.071 29.782 29.700 0.017 0.000 0.756 106 E HN 0.378 nan 8.360 nan 0.000 0.459 107 L N 0.387 121.629 121.223 0.031 0.000 2.156 107 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 107 L C 2.440 179.335 176.870 0.043 0.000 1.095 107 L CA 0.929 55.784 54.840 0.025 0.000 0.770 107 L CB -0.352 41.716 42.059 0.016 0.000 0.914 107 L HN 0.148 nan 8.230 nan 0.000 0.439 108 T N -1.313 113.289 114.554 0.081 0.000 2.777 108 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 108 T C 2.162 177.018 174.700 0.260 0.000 1.040 108 T CA 1.706 63.909 62.100 0.173 0.000 1.141 108 T CB -0.059 68.920 68.868 0.186 0.000 0.868 108 T HN 0.272 nan 8.240 nan 0.000 0.444 109 S N 0.583 116.379 115.700 0.160 0.000 2.383 109 S HA -0.077 4.393 4.470 -0.000 0.000 0.227 109 S C 2.012 176.682 174.600 0.117 0.000 1.026 109 S CA 1.130 59.418 58.200 0.146 0.000 0.981 109 S CB -0.152 63.091 63.200 0.071 0.000 0.818 109 S HN 0.436 nan 8.310 nan 0.000 0.472 110 K N 0.363 120.802 120.400 0.065 0.000 2.057 110 K HA -0.037 4.283 4.320 -0.000 0.000 0.206 110 K C 2.065 178.664 176.600 -0.001 0.000 1.050 110 K CA 1.221 57.526 56.287 0.030 0.000 0.935 110 K CB -0.411 32.097 32.500 0.014 0.000 0.715 110 K HN 0.306 nan 8.250 nan 0.000 0.439 111 L N 0.690 121.888 121.223 -0.041 0.000 2.012 111 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 111 L C 1.786 178.487 176.870 -0.281 0.000 1.073 111 L CA 1.797 56.523 54.840 -0.191 0.000 0.748 111 L CB -0.612 41.264 42.059 -0.304 0.000 0.891 111 L HN 0.035 nan 8.230 nan 0.000 0.431 112 F N -0.798 119.148 119.950 -0.006 0.000 2.502 112 F HA -0.053 4.474 4.527 -0.000 0.000 0.298 112 F C 2.491 178.274 175.800 -0.028 0.000 1.111 112 F CA 1.055 59.049 58.000 -0.010 0.000 1.445 112 F CB -0.635 38.360 39.000 -0.008 0.000 1.081 112 F HN 0.064 nan 8.300 nan 0.000 0.558 113 S N -0.616 115.130 115.700 0.077 0.000 2.362 113 S HA -0.141 4.329 4.470 -0.000 0.000 0.221 113 S C 2.321 176.886 174.600 -0.059 0.000 1.032 113 S CA 1.277 59.486 58.200 0.014 0.000 0.973 113 S CB -0.456 62.750 63.200 0.010 0.000 0.849 113 S HN 0.469 nan 8.310 nan 0.000 0.465 114 S N 1.597 117.264 115.700 -0.056 0.000 2.402 114 S HA 0.077 4.547 4.470 -0.000 0.000 0.229 114 S C 1.768 176.319 174.600 -0.082 0.000 1.021 114 S CA 0.575 58.734 58.200 -0.068 0.000 0.974 114 S CB -0.608 62.591 63.200 -0.001 0.000 0.800 114 S HN 0.436 nan 8.310 nan 0.000 0.484 115 I N 1.834 122.359 120.570 -0.076 0.000 2.252 115 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 115 I C 2.198 178.311 176.117 -0.006 0.000 1.102 115 I CA 1.534 62.809 61.300 -0.042 0.000 1.385 115 I CB -0.408 37.541 38.000 -0.085 0.000 1.064 115 I HN 0.233 nan 8.210 nan 0.000 0.414 116 D N 0.831 121.224 120.400 -0.011 0.000 2.097 116 D HA -0.157 4.482 4.640 -0.000 0.000 0.195 116 D C 1.917 178.168 176.300 -0.082 0.000 0.989 116 D CA 1.042 55.034 54.000 -0.014 0.000 0.827 116 D CB -0.237 40.556 40.800 -0.012 0.000 0.966 116 D HN 0.159 nan 8.370 nan 0.000 0.456 117 N N 0.139 118.694 118.700 -0.242 0.000 2.205 117 N HA -0.127 4.613 4.740 -0.000 0.000 0.186 117 N C 1.706 177.018 175.510 -0.330 0.000 1.015 117 N CA 0.339 53.061 53.050 -0.547 0.000 0.862 117 N CB -0.250 37.440 38.487 -1.329 0.000 0.986 117 N HN 0.197 nan 8.380 nan 0.000 0.429 118 L N 1.045 122.208 121.223 -0.100 0.000 2.156 118 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 118 L C 1.684 178.614 176.870 0.101 0.000 1.095 118 L CA 1.615 56.529 54.840 0.123 0.000 0.770 118 L CB -0.637 41.534 42.059 0.186 0.000 0.914 118 L HN 0.010 nan 8.230 nan 0.000 0.439 119 D N -1.773 118.665 120.400 0.064 0.000 2.178 119 D HA -0.292 4.348 4.640 -0.000 0.000 0.202 119 D C 2.171 178.494 176.300 0.038 0.000 0.974 119 D CA 1.327 55.365 54.000 0.062 0.000 0.841 119 D CB 0.000 40.834 40.800 0.056 0.000 0.953 119 D HN 0.651 nan 8.370 nan 0.000 0.478 120 H N -0.428 118.611 119.070 -0.053 0.000 2.389 120 H HA 0.131 4.687 4.556 -0.000 0.000 0.299 120 H C 1.761 177.050 175.328 -0.065 0.000 1.081 120 H CA 1.890 57.899 56.048 -0.065 0.000 1.345 120 H CB -0.289 29.417 29.762 -0.093 0.000 1.393 120 H HN 0.126 nan 8.280 nan 0.000 0.520 121 A N 0.765 123.429 122.820 -0.258 0.000 1.968 121 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 121 A C 2.548 179.865 177.584 -0.444 0.000 1.169 121 A CA 1.260 53.106 52.037 -0.318 0.000 0.638 121 A CB -1.093 17.936 19.000 0.049 0.000 0.812 121 A HN 0.632 nan 8.150 nan 0.000 0.446 122 A N -0.274 122.386 122.820 -0.267 0.000 1.929 122 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 122 A C 2.080 179.458 177.584 -0.343 0.000 1.176 122 A CA 1.719 53.593 52.037 -0.271 0.000 0.628 122 A CB -0.364 18.707 19.000 0.120 0.000 0.816 122 A HN 0.489 nan 8.150 nan 0.000 0.444 123 K N 0.105 120.363 120.400 -0.236 0.000 2.147 123 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 123 K C 1.490 177.935 176.600 -0.259 0.000 1.049 123 K CA 1.621 57.799 56.287 -0.181 0.000 0.936 123 K CB -0.287 32.154 32.500 -0.099 0.000 0.722 123 K HN 0.719 nan 8.250 nan 0.000 0.446 124 I N -2.564 117.768 120.570 -0.396 0.000 3.928 124 I HA 0.147 4.317 4.170 -0.000 0.000 0.335 124 I C -0.766 175.087 176.117 -0.440 0.000 1.325 124 I CA -0.337 60.752 61.300 -0.353 0.000 1.107 124 I CB 0.082 37.871 38.000 -0.352 0.000 1.014 124 I HN -0.046 nan 8.210 nan 0.000 0.400 125 K N 1.630 121.587 120.400 -0.737 0.000 3.257 125 K HA -0.182 4.138 4.320 -0.000 0.000 0.270 125 K C 0.109 176.264 176.600 -0.741 0.000 0.984 125 K CA 0.746 56.346 56.287 -1.146 0.000 0.739 125 K CB -1.723 30.436 32.500 -0.568 0.000 1.351 125 K HN 0.544 nan 8.250 nan 0.000 0.463 126 S N 0.130 115.404 115.700 -0.710 0.000 2.532 126 S HA 0.404 4.874 4.470 -0.000 0.000 0.318 126 S C -1.647 172.864 174.600 -0.147 0.000 1.083 126 S CA -1.980 56.038 58.200 -0.303 0.000 1.131 126 S CB 1.170 64.243 63.200 -0.213 0.000 0.973 126 S HN -0.049 nan 8.310 nan 0.000 0.468 127 P HA -0.090 nan 4.420 nan 0.000 0.216 127 P C 1.363 178.740 177.300 0.128 0.000 1.150 127 P CA 1.184 64.444 63.100 0.268 0.000 0.837 127 P CB 0.031 31.877 31.700 0.244 0.000 0.786 128 T N -0.185 114.401 114.554 0.053 0.000 2.545 128 T HA -0.195 4.155 4.350 -0.000 0.000 0.261 128 T C 1.627 176.322 174.700 -0.008 0.000 1.097 128 T CA 1.440 63.549 62.100 0.016 0.000 1.189 128 T CB -0.947 67.917 68.868 -0.007 0.000 0.863 128 T HN 0.297 nan 8.240 nan 0.000 0.405 129 E N 1.007 121.190 120.200 -0.029 0.000 2.118 129 E HA -0.115 4.235 4.350 -0.000 0.000 0.195 129 E C 2.542 179.176 176.600 0.056 0.000 0.992 129 E CA 0.946 57.316 56.400 -0.050 0.000 0.804 129 E CB -0.259 29.468 29.700 0.046 0.000 0.741 129 E HN 0.476 nan 8.360 nan 0.000 0.458 130 A N 1.491 124.376 122.820 0.107 0.000 1.902 130 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 130 A C 2.067 179.797 177.584 0.243 0.000 1.181 130 A CA 1.208 53.378 52.037 0.223 0.000 0.623 130 A CB -0.266 18.907 19.000 0.289 0.000 0.818 130 A HN 0.072 nan 8.150 nan 0.000 0.443 131 E N -0.189 120.107 120.200 0.161 0.000 2.106 131 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 131 E C 2.036 178.713 176.600 0.127 0.000 0.984 131 E CA 1.410 57.896 56.400 0.143 0.000 0.806 131 E CB -0.202 29.547 29.700 0.082 0.000 0.750 131 E HN 0.743 nan 8.360 nan 0.000 0.458 132 K N -0.356 120.045 120.400 0.001 0.000 2.025 132 K HA -0.159 4.161 4.320 -0.000 0.000 0.207 132 K C 1.946 178.498 176.600 -0.080 0.000 1.049 132 K CA 1.227 57.435 56.287 -0.132 0.000 0.933 132 K CB -0.162 32.110 32.500 -0.380 0.000 0.714 132 K HN 0.049 nan 8.250 nan 0.000 0.438 133 Y N -0.788 119.578 120.300 0.110 0.000 2.395 133 Y HA -0.090 4.460 4.550 -0.000 0.000 0.293 133 Y C 2.062 178.022 175.900 0.099 0.000 1.123 133 Y CA 0.589 58.745 58.100 0.092 0.000 1.227 133 Y CB -0.612 37.908 38.460 0.100 0.000 1.012 133 Y HN 0.206 nan 8.280 nan 0.000 0.552 134 Y N 0.327 120.745 120.300 0.196 0.000 2.200 134 Y HA -0.082 4.468 4.550 -0.000 0.000 0.290 134 Y C 2.452 178.408 175.900 0.092 0.000 1.137 134 Y CA 1.443 59.624 58.100 0.134 0.000 1.163 134 Y CB -0.711 37.821 38.460 0.119 0.000 0.988 134 Y HN 0.048 nan 8.280 nan 0.000 0.518 135 G N -0.117 108.760 108.800 0.128 0.000 2.459 135 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.217 135 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.217 135 G C 1.441 176.316 174.900 -0.042 0.000 1.183 135 G CA 1.110 46.225 45.100 0.025 0.000 0.776 135 G HN 0.531 nan 8.290 nan 0.000 0.552 136 Q N -0.410 119.403 119.800 0.022 0.000 2.170 136 Q HA -0.082 4.258 4.340 -0.000 0.000 0.203 136 Q C 2.788 178.770 176.000 -0.031 0.000 0.976 136 Q CA 1.572 57.391 55.803 0.026 0.000 0.858 136 Q CB -0.273 28.538 28.738 0.121 0.000 0.907 136 Q HN 0.429 nan 8.270 nan 0.000 0.433 137 T N 0.388 114.898 114.554 -0.072 0.000 2.777 137 T HA -0.085 4.265 4.350 -0.000 0.000 0.266 137 T C 2.035 176.612 174.700 -0.206 0.000 1.040 137 T CA 1.073 63.090 62.100 -0.139 0.000 1.141 137 T CB -0.094 68.684 68.868 -0.150 0.000 0.868 137 T HN 0.055 nan 8.240 nan 0.000 0.444 138 V N 1.302 121.033 119.914 -0.305 0.000 2.343 138 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 138 V C 2.693 178.704 176.094 -0.138 0.000 1.051 138 V CA 1.953 64.093 62.300 -0.266 0.000 1.036 138 V CB -0.847 30.790 31.823 -0.310 0.000 0.654 138 V HN 0.487 nan 8.190 nan 0.000 0.451 139 S N 0.352 115.990 115.700 -0.103 0.000 2.382 139 S HA -0.196 4.274 4.470 -0.000 0.000 0.228 139 S C 1.856 176.423 174.600 -0.056 0.000 1.027 139 S CA 1.663 59.827 58.200 -0.059 0.000 0.991 139 S CB -0.448 62.730 63.200 -0.036 0.000 0.823 139 S HN 0.655 nan 8.310 nan 0.000 0.469 140 N N 1.075 119.733 118.700 -0.069 0.000 2.396 140 N HA 0.119 4.859 4.740 -0.000 0.000 0.180 140 N C 1.645 177.107 175.510 -0.079 0.000 1.028 140 N CA 0.775 53.785 53.050 -0.067 0.000 0.893 140 N CB -0.271 38.170 38.487 -0.077 0.000 0.967 140 N HN 0.472 nan 8.380 nan 0.000 0.440 141 I N 1.162 121.676 120.570 -0.095 0.000 2.286 141 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 141 I C 1.559 177.644 176.117 -0.054 0.000 1.104 141 I CA 0.678 61.927 61.300 -0.085 0.000 1.397 141 I CB -0.108 37.835 38.000 -0.095 0.000 1.072 141 I HN 0.052 nan 8.210 nan 0.000 0.417 142 N N 0.764 119.434 118.700 -0.049 0.000 2.166 142 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 142 N C 1.695 177.191 175.510 -0.023 0.000 1.019 142 N CA 1.150 54.181 53.050 -0.031 0.000 0.856 142 N CB -0.238 38.231 38.487 -0.029 0.000 0.993 142 N HN 0.368 nan 8.380 nan 0.000 0.426 143 E N 0.592 120.777 120.200 -0.025 0.000 2.072 143 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 143 E C 2.083 178.676 176.600 -0.012 0.000 0.985 143 E CA 0.595 56.985 56.400 -0.016 0.000 0.801 143 E CB -0.167 29.523 29.700 -0.016 0.000 0.750 143 E HN 0.122 nan 8.360 nan 0.000 0.452 144 V N 1.547 121.451 119.914 -0.017 0.000 2.453 144 V HA -0.186 3.934 4.120 -0.000 0.000 0.247 144 V C 2.473 178.566 176.094 -0.002 0.000 1.048 144 V CA 1.006 63.302 62.300 -0.006 0.000 1.049 144 V CB -0.379 31.438 31.823 -0.010 0.000 0.672 144 V HN 0.189 nan 8.190 nan 0.000 0.457 145 L N 0.054 121.272 121.223 -0.008 0.000 2.056 145 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 145 L C 2.773 179.643 176.870 -0.001 0.000 1.078 145 L CA 1.543 56.381 54.840 -0.003 0.000 0.749 145 L CB -0.819 41.235 42.059 -0.008 0.000 0.901 145 L HN 0.362 nan 8.230 nan 0.000 0.433 146 A N -0.216 122.602 122.820 -0.003 0.000 1.917 146 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 146 A C 2.148 179.733 177.584 0.002 0.000 1.182 146 A CA 1.759 53.795 52.037 -0.001 0.000 0.633 146 A CB -0.357 18.642 19.000 -0.003 0.000 0.819 146 A HN 0.144 nan 8.150 nan 0.000 0.448 147 K N -0.744 119.658 120.400 0.003 0.000 2.525 147 K HA 0.304 4.624 4.320 -0.000 0.000 0.192 147 K C 0.282 176.887 176.600 0.009 0.000 1.029 147 K CA 0.203 56.494 56.287 0.006 0.000 1.029 147 K CB -0.323 32.182 32.500 0.008 0.000 0.814 147 K HN 0.515 nan 8.250 nan 0.000 0.503 148 L N -1.607 119.621 121.223 0.009 0.000 2.298 148 L HA 0.591 4.931 4.340 -0.000 0.000 0.268 148 L C 0.547 177.422 176.870 0.009 0.000 1.010 148 L CA -0.466 54.381 54.840 0.011 0.000 0.812 148 L CB 1.399 43.467 42.059 0.014 0.000 1.331 148 L HN 0.313 nan 8.230 nan 0.000 0.450 149 G N 0.000 108.806 108.800 0.010 0.000 5.446 149 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 149 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 149 G CA 0.000 45.105 45.100 0.008 0.000 0.502 149 G HN 0.000 nan 8.290 nan 0.000 0.925