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 1whw_1_A DATA FIRST_RESID 30 DATA SEQUENCE GSSGSSGSGR LFVRNLSYTS SEEDLEKLFS AYGPLSELHY PIDSLTKKPK DATA SEQUENCE GFAFVTFMFP EHAVKAYAEV DGQVFQGRML HVLPSTIKKE ASQSGPSSG 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 30 G HA2 0.000 nan 3.960 nan 0.000 0.244 30 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 30 G C 0.000 174.907 174.900 0.012 0.000 0.946 30 G CA 0.000 45.108 45.100 0.013 0.000 0.502 31 S N 0.126 115.835 115.700 0.015 0.000 2.568 31 S HA 0.303 4.779 4.470 0.010 0.000 0.293 31 S C 0.591 175.201 174.600 0.017 0.000 1.089 31 S CA -0.688 57.520 58.200 0.013 0.000 0.945 31 S CB 2.936 66.143 63.200 0.010 0.000 1.077 31 S HN -0.159 8.162 8.310 0.018 0.000 0.485 32 S N 2.385 118.093 115.700 0.013 0.000 2.359 32 S HA -0.149 4.333 4.470 0.018 0.000 0.223 32 S C 0.610 175.222 174.600 0.020 0.000 1.039 32 S CA 0.749 58.958 58.200 0.015 0.000 1.042 32 S CB 0.421 63.626 63.200 0.008 0.000 0.915 32 S HN 0.319 8.634 8.310 0.010 0.000 0.439 33 G N -1.683 107.125 108.800 0.014 0.000 2.369 33 G HA2 -0.084 3.883 3.960 0.012 0.000 0.307 33 G HA3 -0.084 3.885 3.960 0.015 0.000 0.307 33 G C -2.013 172.892 174.900 0.007 0.000 1.327 33 G CA -0.589 44.518 45.100 0.012 0.000 0.963 33 G HN -0.372 7.925 8.290 0.011 0.000 0.590 34 S N 1.420 117.123 115.700 0.005 0.000 2.526 34 S HA 0.349 4.822 4.470 0.006 0.000 0.293 34 S C 0.024 174.628 174.600 0.006 0.000 1.092 34 S CA -0.939 57.264 58.200 0.005 0.000 0.980 34 S CB 1.565 64.767 63.200 0.004 0.000 1.048 34 S HN 0.026 8.339 8.310 0.004 0.000 0.483 35 S N 3.494 119.200 115.700 0.010 0.000 2.589 35 S HA 0.101 4.581 4.470 0.018 0.000 0.265 35 S C 0.262 174.869 174.600 0.013 0.000 1.342 35 S CA 0.525 58.735 58.200 0.016 0.000 1.005 35 S CB 0.945 64.159 63.200 0.025 0.000 0.909 35 S HN 0.261 8.576 8.310 0.010 0.000 0.555 36 G N 2.519 111.328 108.800 0.014 0.000 4.432 36 G HA2 -0.098 3.865 3.960 0.006 0.000 0.158 36 G HA3 -0.098 3.864 3.960 0.005 0.000 0.158 36 G C -1.776 173.127 174.900 0.005 0.000 1.637 36 G CA 0.185 45.290 45.100 0.007 0.000 0.900 36 G HN 0.360 8.662 8.290 0.021 0.000 0.292 37 S N 0.928 116.634 115.700 0.010 0.000 2.546 37 S HA 0.165 4.638 4.470 0.005 0.000 0.272 37 S C -0.525 174.096 174.600 0.035 0.000 1.140 37 S CA -0.808 57.400 58.200 0.014 0.000 0.920 37 S CB 1.790 64.996 63.200 0.010 0.000 1.083 37 S HN -0.397 7.919 8.310 0.010 0.000 0.476 38 G N 0.188 109.025 108.800 0.062 0.000 3.379 38 G HA2 0.048 4.068 3.960 0.099 0.000 0.253 38 G HA3 0.048 4.289 3.960 0.204 -0.159 0.253 38 G C -0.901 174.089 174.900 0.151 0.000 1.262 38 G CA -0.335 44.843 45.100 0.131 0.000 0.959 38 G HN 0.419 8.735 8.290 0.043 0.000 0.524 39 R N 1.110 121.662 120.500 0.086 0.000 2.490 39 R HA 0.196 4.732 4.340 0.088 -0.144 0.280 39 R C -1.405 174.946 176.300 0.085 0.000 1.077 39 R CA 0.574 56.728 56.100 0.090 0.000 1.065 39 R CB 1.096 31.448 30.300 0.087 0.000 1.003 39 R HN -0.394 7.798 8.270 0.060 0.114 0.470 40 L N 2.621 123.897 121.223 0.088 0.000 2.482 40 L HA 0.248 4.605 4.340 0.030 0.000 0.263 40 L C -2.199 174.691 176.870 0.033 0.000 0.957 40 L CA -1.123 53.742 54.840 0.041 0.000 0.836 40 L CB 4.274 46.340 42.059 0.012 0.000 1.324 40 L HN -0.038 8.250 8.230 0.096 0.000 0.406 41 F N 4.919 124.764 119.950 -0.176 0.000 2.413 41 F HA 0.243 4.272 4.527 -0.830 0.000 0.359 41 F C -2.214 173.419 175.800 -0.278 0.000 1.122 41 F CA -1.808 55.953 58.000 -0.400 0.000 1.160 41 F CB 0.796 39.652 39.000 -0.240 0.000 1.146 41 F HN 0.183 8.564 8.300 0.134 0.000 0.514 42 V N 8.313 127.833 119.914 -0.656 0.000 2.667 42 V HA 0.949 5.094 4.120 -0.325 -0.219 0.308 42 V C -0.898 174.848 176.094 -0.580 0.000 1.048 42 V CA -1.935 60.098 62.300 -0.446 0.000 0.928 42 V CB 2.218 33.976 31.823 -0.108 0.000 1.004 42 V HN -0.012 7.764 8.190 -0.691 0.000 0.444 43 R N 2.526 122.821 120.500 -0.341 0.000 2.795 43 R HA 0.414 4.768 4.340 -0.101 -0.075 0.268 43 R C -1.292 174.951 176.300 -0.095 0.000 1.041 43 R CA -1.618 54.350 56.100 -0.219 0.000 0.927 43 R CB 3.259 33.358 30.300 -0.335 0.000 1.235 43 R HN 0.567 8.715 8.270 -0.204 0.000 0.463 44 N N -2.213 116.444 118.700 -0.072 0.000 2.806 44 N HA -0.328 4.354 4.740 -0.097 0.000 0.248 44 N C -2.345 173.153 175.510 -0.020 0.000 1.081 44 N CA 0.772 53.764 53.050 -0.097 0.000 0.680 44 N CB -0.115 38.231 38.487 -0.233 0.000 0.941 44 N HN 0.275 8.637 8.380 -0.030 0.000 0.554 45 L N -0.963 120.284 121.223 0.040 0.000 2.282 45 L HA 0.273 4.679 4.340 0.111 0.000 0.288 45 L C -0.196 176.656 176.870 -0.030 0.000 1.033 45 L CA -1.695 53.205 54.840 0.100 0.000 0.807 45 L CB 0.998 43.216 42.059 0.264 0.000 1.209 45 L HN -0.347 7.773 8.230 0.071 0.152 0.423 46 S N 4.041 119.704 115.700 -0.061 0.000 2.533 46 S HA -0.094 4.042 4.470 -0.555 0.000 0.282 46 S C 1.117 175.647 174.600 -0.118 0.000 1.304 46 S CA -0.787 57.261 58.200 -0.252 0.000 1.063 46 S CB 0.732 63.832 63.200 -0.167 0.000 0.881 46 S HN 0.606 8.942 8.310 0.043 0.000 0.493 47 Y N 4.334 124.687 120.300 0.087 0.000 2.569 47 Y HA -0.133 4.486 4.550 0.116 0.000 0.293 47 Y C 1.044 176.997 175.900 0.087 0.000 1.144 47 Y CA 0.603 58.757 58.100 0.089 0.000 1.321 47 Y CB -1.260 37.232 38.460 0.052 0.000 0.982 47 Y HN 0.424 8.004 8.280 -1.166 0.000 0.558 48 T N -5.584 109.044 114.554 0.123 0.000 3.100 48 T HA -0.113 4.298 4.350 0.102 0.000 0.253 48 T C 0.395 175.138 174.700 0.072 0.000 1.118 48 T CA 0.481 62.625 62.100 0.073 0.000 1.058 48 T CB 0.574 69.435 68.868 -0.012 0.000 0.953 48 T HN -0.510 7.658 8.240 0.022 0.085 0.515 49 S N 2.404 118.181 115.700 0.128 0.000 2.601 49 S HA -0.005 4.542 4.470 0.129 0.000 0.271 49 S C -0.827 173.893 174.600 0.200 0.000 1.305 49 S CA 0.174 58.478 58.200 0.174 0.000 1.022 49 S CB 1.081 64.439 63.200 0.264 0.000 0.940 49 S HN -0.285 7.928 8.310 0.144 0.184 0.525 50 S N 4.238 120.004 115.700 0.110 0.000 2.503 50 S HA 0.193 4.789 4.470 0.210 0.000 0.301 50 S C 0.246 174.793 174.600 -0.089 0.000 1.087 50 S CA -1.269 56.984 58.200 0.089 0.000 1.042 50 S CB 3.138 66.385 63.200 0.078 0.000 1.043 50 S HN -0.051 8.417 8.310 0.100 -0.098 0.489 51 E N 4.961 125.110 120.200 -0.085 0.000 2.233 51 E HA -0.549 3.412 4.350 -0.649 0.000 0.210 51 E C 1.528 178.039 176.600 -0.148 0.000 1.046 51 E CA 4.189 60.459 56.400 -0.217 0.000 0.844 51 E CB -0.029 29.702 29.700 0.052 0.000 0.741 51 E HN 0.752 9.202 8.360 0.149 0.000 0.465 52 E N -2.469 117.695 120.200 -0.060 0.000 2.028 52 E HA -0.246 4.296 4.350 -0.037 -0.214 0.190 52 E C 1.988 178.556 176.600 -0.054 0.000 0.984 52 E CA 3.093 59.470 56.400 -0.038 0.000 0.800 52 E CB -0.324 29.373 29.700 -0.005 0.000 0.758 52 E HN 0.202 8.520 8.360 -0.022 0.029 0.448 53 D N 0.438 120.819 120.400 -0.031 0.000 2.157 53 D HA -0.333 4.321 4.640 0.023 0.000 0.191 53 D C 2.659 178.879 176.300 -0.134 0.000 1.004 53 D CA 3.437 57.438 54.000 0.002 0.000 0.854 53 D CB -0.562 40.325 40.800 0.145 0.000 0.936 53 D HN -0.503 7.794 8.370 -0.012 0.065 0.446 54 L N -1.579 119.521 121.223 -0.204 0.000 2.017 54 L HA -0.444 3.593 4.340 -0.505 0.000 0.208 54 L C 1.724 178.502 176.870 -0.155 0.000 1.073 54 L CA 3.387 58.050 54.840 -0.295 0.000 0.745 54 L CB -0.280 41.625 42.059 -0.257 0.000 0.894 54 L HN -0.427 7.679 8.230 -0.200 0.004 0.432 55 E N -0.818 119.340 120.200 -0.069 0.000 2.086 55 E HA -0.511 3.869 4.350 0.050 0.000 0.200 55 E C 2.707 179.300 176.600 -0.012 0.000 1.012 55 E CA 3.526 59.923 56.400 -0.006 0.000 0.812 55 E CB -0.456 29.230 29.700 -0.023 0.000 0.743 55 E HN -0.567 7.666 8.360 -0.102 0.066 0.453 56 K N -1.632 118.729 120.400 -0.065 0.000 2.062 56 K HA -0.243 4.056 4.320 -0.035 0.000 0.205 56 K C 2.563 179.088 176.600 -0.126 0.000 1.051 56 K CA 2.915 59.160 56.287 -0.070 0.000 0.941 56 K CB -0.040 32.421 32.500 -0.065 0.000 0.719 56 K HN -0.558 7.640 8.250 -0.079 0.004 0.440 57 L N 0.349 121.409 121.223 -0.272 0.000 1.990 57 L HA -0.368 3.746 4.340 -0.377 0.000 0.213 57 L C 1.782 178.508 176.870 -0.240 0.000 1.072 57 L CA 3.177 57.751 54.840 -0.445 0.000 0.755 57 L CB -0.296 41.227 42.059 -0.894 0.000 0.889 57 L HN -0.415 7.564 8.230 -0.294 0.074 0.432 58 F N -3.960 116.027 119.950 0.062 0.000 2.118 58 F HA -0.172 4.728 4.527 0.622 0.000 0.293 58 F C 2.316 178.306 175.800 0.316 0.000 1.102 58 F CA 2.615 60.795 58.000 0.301 0.000 1.247 58 F CB -0.309 38.732 39.000 0.068 0.000 1.017 58 F HN -0.017 8.159 8.300 -0.207 0.000 0.475 59 S N 0.968 116.836 115.700 0.279 0.000 2.408 59 S HA -0.530 4.253 4.470 0.187 -0.201 0.241 59 S C 2.503 177.192 174.600 0.148 0.000 1.080 59 S CA 3.361 61.665 58.200 0.172 0.000 1.109 59 S CB -0.013 63.225 63.200 0.064 0.000 0.966 59 S HN 0.199 8.536 8.310 0.213 0.101 0.449 60 A N 1.595 124.436 122.820 0.036 0.000 1.909 60 A HA -0.344 3.922 4.320 -0.090 0.000 0.221 60 A C 2.467 179.989 177.584 -0.104 0.000 1.223 60 A CA 2.797 54.766 52.037 -0.113 0.000 0.658 60 A CB -0.941 17.881 19.000 -0.297 0.000 0.831 60 A HN -0.393 7.763 8.150 0.016 0.003 0.462 61 Y N -3.122 117.230 120.300 0.087 0.000 2.207 61 Y HA -0.376 4.159 4.550 -0.024 0.000 0.287 61 Y C 0.524 176.356 175.900 -0.113 0.000 1.156 61 Y CA 2.221 60.336 58.100 0.025 0.000 1.182 61 Y CB 0.385 38.891 38.460 0.076 0.000 0.979 61 Y HN -0.254 8.085 8.280 0.098 0.000 0.521 62 G N -5.714 103.209 108.800 0.206 0.000 2.321 62 G HA2 0.089 3.961 3.960 -0.146 0.000 0.296 62 G HA3 0.089 3.881 3.960 -0.279 0.000 0.296 62 G C -3.473 171.577 174.900 0.250 0.000 1.287 62 G CA -0.608 44.495 45.100 0.004 0.000 0.846 62 G HN -0.606 7.814 8.290 0.412 0.117 0.508 63 P HA 0.103 4.600 4.420 0.128 0.000 0.271 63 P C -1.298 176.099 177.300 0.161 0.000 1.220 63 P CA -0.009 63.210 63.100 0.200 0.000 0.768 63 P CB 0.776 32.613 31.700 0.228 0.000 0.848 64 L N 3.112 124.336 121.223 0.002 0.000 2.265 64 L HA 0.124 4.271 4.340 -0.322 0.000 0.288 64 L C 0.835 177.644 176.870 -0.103 0.000 1.058 64 L CA -0.624 54.114 54.840 -0.170 0.000 0.809 64 L CB 0.125 42.053 42.059 -0.217 0.000 1.179 64 L HN -0.111 8.129 8.230 0.016 0.000 0.429 65 S N 4.879 120.510 115.700 -0.115 0.000 2.368 65 S HA -0.198 4.233 4.470 -0.065 0.000 0.224 65 S C -0.095 174.459 174.600 -0.077 0.000 1.029 65 S CA 2.142 60.293 58.200 -0.082 0.000 0.988 65 S CB 0.611 63.763 63.200 -0.079 0.000 0.838 65 S HN 0.873 9.002 8.310 -0.153 0.090 0.462 66 E N -1.834 118.309 120.200 -0.096 0.000 2.400 66 E HA 0.144 4.459 4.350 -0.059 0.000 0.285 66 E C -2.765 173.794 176.600 -0.069 0.000 1.005 66 E CA 0.249 56.608 56.400 -0.067 0.000 0.816 66 E CB 2.817 32.490 29.700 -0.044 0.000 1.220 66 E HN -0.730 7.546 8.360 -0.139 0.000 0.426 67 L N 5.171 126.373 121.223 -0.037 0.000 2.346 67 L HA 0.570 4.900 4.340 -0.016 0.000 0.274 67 L C -1.445 175.476 176.870 0.084 0.000 1.007 67 L CA -0.894 53.948 54.840 0.003 0.000 0.818 67 L CB 3.077 45.130 42.059 -0.010 0.000 1.284 67 L HN 0.184 8.393 8.230 -0.036 0.000 0.424 68 H N 6.703 125.806 119.070 0.056 0.000 2.887 68 H HA 0.316 4.908 4.556 0.060 0.000 0.300 68 H C -2.239 173.178 175.328 0.149 0.000 1.038 68 H CA -1.058 55.039 56.048 0.081 0.000 1.352 68 H CB 1.971 31.772 29.762 0.066 0.000 1.473 68 H HN 0.199 8.606 8.280 0.213 0.000 0.503 69 Y N 9.186 129.627 120.300 0.234 0.000 2.686 69 Y HA 0.281 4.861 4.550 0.050 0.000 0.331 69 Y C -2.256 173.728 175.900 0.141 0.000 0.996 69 Y CA -4.580 53.596 58.100 0.127 0.000 1.293 69 Y CB 1.020 39.526 38.460 0.078 0.000 1.092 69 Y HN 0.270 8.738 8.280 0.312 0.000 0.524 70 P HA 0.114 4.612 4.420 0.130 0.000 0.271 70 P C -2.063 175.173 177.300 -0.107 0.000 1.216 70 P CA -0.220 62.892 63.100 0.020 0.000 0.771 70 P CB 0.997 32.744 31.700 0.078 0.000 0.864 71 I N 1.234 121.794 120.570 -0.017 0.000 2.534 71 I HA -0.018 4.237 4.170 -0.059 -0.121 0.288 71 I C -1.265 174.863 176.117 0.018 0.000 1.077 71 I CA -2.016 59.267 61.300 -0.027 0.000 1.051 71 I CB 3.135 41.123 38.000 -0.021 0.000 1.234 71 I HN -0.032 8.200 8.210 0.036 0.000 0.425 72 D N 6.422 126.833 120.400 0.018 0.000 2.533 72 D HA -0.090 4.569 4.640 0.030 0.000 0.236 72 D C 0.423 176.730 176.300 0.013 0.000 1.137 72 D CA 1.243 55.253 54.000 0.018 0.000 0.867 72 D CB 1.368 42.169 40.800 0.001 0.000 1.170 72 D HN 0.278 8.553 8.370 0.009 0.100 0.474 73 S N 2.398 118.108 115.700 0.016 0.000 2.607 73 S HA -0.172 4.306 4.470 0.015 0.000 0.224 73 S C -0.008 174.596 174.600 0.007 0.000 0.969 73 S CA 2.037 60.245 58.200 0.013 0.000 0.927 73 S CB -0.206 63.002 63.200 0.014 0.000 0.772 73 S HN 0.387 8.708 8.310 0.020 0.000 0.533 74 L N -2.286 118.938 121.223 0.002 0.000 2.488 74 L HA -0.072 4.267 4.340 -0.001 0.000 0.186 74 L C 0.685 177.550 176.870 -0.008 0.000 1.124 74 L CA 1.764 56.602 54.840 -0.003 0.000 0.838 74 L CB 0.394 42.449 42.059 -0.007 0.000 1.107 74 L HN -0.375 7.768 8.230 0.002 0.088 0.494 75 T N -7.956 106.588 114.554 -0.016 0.000 3.088 75 T HA -0.188 4.148 4.350 -0.023 0.000 0.259 75 T C 0.735 175.426 174.700 -0.014 0.000 1.122 75 T CA 0.110 62.195 62.100 -0.025 0.000 1.095 75 T CB 0.179 69.016 68.868 -0.052 0.000 0.930 75 T HN -0.328 7.902 8.240 -0.017 0.000 0.508 76 K N -2.888 117.510 120.400 -0.003 0.000 3.088 76 K HA -0.363 4.112 4.320 0.013 -0.146 0.273 76 K C -1.094 175.515 176.600 0.015 0.000 1.111 76 K CA 1.245 57.538 56.287 0.010 0.000 0.803 76 K CB -2.628 29.882 32.500 0.016 0.000 1.226 76 K HN -0.170 8.021 8.250 -0.003 0.058 0.485 77 K N -4.127 116.272 120.400 -0.001 0.000 2.435 77 K HA 0.516 4.859 4.320 0.038 0.000 0.251 77 K C -2.641 173.954 176.600 -0.008 0.000 0.954 77 K CA -3.128 53.163 56.287 0.007 0.000 0.820 77 K CB 2.465 34.950 32.500 -0.024 0.000 1.292 77 K HN -0.591 7.624 8.250 -0.012 0.027 0.436 78 P HA 0.304 4.866 4.420 -0.113 -0.209 0.273 78 P C -0.343 177.027 177.300 0.118 0.000 1.250 78 P CA -0.490 62.570 63.100 -0.067 0.000 0.793 78 P CB 0.725 32.229 31.700 -0.327 0.000 1.011 79 K N -1.084 119.447 120.400 0.219 0.000 2.374 79 K HA 0.197 4.619 4.320 0.171 0.000 0.196 79 K C 0.433 177.239 176.600 0.344 0.000 1.023 79 K CA -1.204 55.241 56.287 0.263 0.000 1.103 79 K CB 0.531 33.163 32.500 0.220 0.000 0.848 79 K HN 0.339 8.735 8.250 0.244 0.000 0.528 80 G N -1.965 107.053 108.800 0.364 0.000 2.142 80 G HA2 -0.272 4.043 3.960 0.212 0.000 0.225 80 G HA3 -0.272 3.826 3.960 0.231 0.000 0.225 80 G C -1.116 173.972 174.900 0.313 0.000 1.015 80 G CA -0.052 45.213 45.100 0.276 0.000 0.716 80 G HN 0.409 8.803 8.290 0.295 0.073 0.508 81 F N -4.301 115.688 119.950 0.064 0.000 2.654 81 F HA 0.349 4.856 4.527 -0.034 0.000 0.308 81 F C -3.503 172.375 175.800 0.130 0.000 1.108 81 F CA -3.174 54.847 58.000 0.034 0.000 0.957 81 F CB 2.032 41.054 39.000 0.038 0.000 1.309 81 F HN -0.735 7.838 8.300 0.454 0.000 0.446 82 A N -1.038 121.633 122.820 -0.249 0.000 2.599 82 A HA 0.405 4.559 4.320 -0.389 -0.067 0.290 82 A C -3.083 174.395 177.584 -0.176 0.000 1.101 82 A CA -0.558 51.374 52.037 -0.174 0.000 0.674 82 A CB 3.596 22.730 19.000 0.224 0.000 1.277 82 A HN 0.255 8.305 8.150 -0.166 0.000 0.419 83 F N -2.079 117.831 119.950 -0.067 0.000 2.460 83 F HA 0.419 4.969 4.527 0.038 0.000 0.341 83 F C -1.211 174.537 175.800 -0.086 0.000 1.130 83 F CA -0.723 57.268 58.000 -0.014 0.000 0.962 83 F CB 3.185 42.184 39.000 -0.002 0.000 1.171 83 F HN -0.172 8.281 8.300 0.255 0.000 0.436 84 V N 4.908 124.749 119.914 -0.121 0.000 2.398 84 V HA 0.248 4.197 4.120 -0.286 0.000 0.286 84 V C -0.820 175.130 176.094 -0.239 0.000 1.026 84 V CA -1.102 60.981 62.300 -0.361 0.000 0.868 84 V CB 1.146 32.383 31.823 -0.976 0.000 0.982 84 V HN 0.056 8.147 8.190 -0.165 0.000 0.443 85 T N 9.719 124.131 114.554 -0.237 0.000 2.821 85 T HA 0.257 4.709 4.350 -0.028 -0.119 0.307 85 T C -1.239 173.342 174.700 -0.198 0.000 1.034 85 T CA -0.551 61.475 62.100 -0.123 0.000 0.953 85 T CB 0.473 69.311 68.868 -0.050 0.000 0.968 85 T HN 0.353 8.436 8.240 -0.261 0.000 0.462 86 F N 6.901 126.829 119.950 -0.038 0.000 2.384 86 F HA 0.063 4.603 4.527 0.021 0.000 0.338 86 F C 1.343 177.124 175.800 -0.031 0.000 1.103 86 F CA 0.738 58.742 58.000 0.007 0.000 1.157 86 F CB 1.239 40.275 39.000 0.061 0.000 1.167 86 F HN 0.803 9.105 8.300 0.202 0.119 0.529 87 M N 2.919 122.599 119.600 0.133 0.000 2.086 87 M HA -0.215 4.143 4.480 -0.203 0.000 0.261 87 M C -0.121 175.947 176.300 -0.386 0.000 1.067 87 M CA 3.042 58.214 55.300 -0.213 0.000 1.116 87 M CB 0.500 32.872 32.600 -0.380 0.000 1.348 87 M HN -0.151 8.286 8.290 0.245 0.000 0.407 88 F N -5.651 114.397 119.950 0.164 0.000 2.492 88 F HA 0.439 4.971 4.527 0.007 0.000 0.327 88 F C -1.660 174.126 175.800 -0.024 0.000 1.079 88 F CA -3.498 54.508 58.000 0.010 0.000 0.967 88 F CB 0.599 39.508 39.000 -0.152 0.000 1.169 88 F HN -0.460 8.057 8.300 0.361 0.000 0.472 89 P HA -0.167 4.277 4.420 0.040 0.000 0.217 89 P C 0.988 178.270 177.300 -0.029 0.000 1.151 89 P CA 2.051 65.173 63.100 0.037 0.000 0.828 89 P CB 0.054 31.773 31.700 0.032 0.000 0.788 90 E N -2.220 117.931 120.200 -0.081 0.000 2.086 90 E HA -0.470 3.834 4.350 -0.078 0.000 0.200 90 E C 1.987 178.516 176.600 -0.119 0.000 1.012 90 E CA 3.325 59.641 56.400 -0.141 0.000 0.812 90 E CB -1.313 28.236 29.700 -0.253 0.000 0.743 90 E HN 0.729 9.057 8.360 -0.053 0.000 0.453 91 H N 0.384 119.418 119.070 -0.060 0.000 2.326 91 H HA -0.204 4.275 4.556 -0.129 0.000 0.301 91 H C 2.190 177.207 175.328 -0.519 0.000 1.081 91 H CA 2.110 58.031 56.048 -0.212 0.000 1.334 91 H CB -0.067 29.608 29.762 -0.145 0.000 1.385 91 H HN -0.577 7.485 8.280 -0.363 0.000 0.504 92 A N -0.787 121.766 122.820 -0.445 0.000 1.958 92 A HA -0.373 3.312 4.320 -1.058 0.000 0.221 92 A C 1.894 179.345 177.584 -0.222 0.000 1.178 92 A CA 3.192 54.936 52.037 -0.489 0.000 0.642 92 A CB -0.960 17.980 19.000 -0.099 0.000 0.816 92 A HN -0.596 7.423 8.150 -0.218 0.000 0.453 93 V N -1.532 118.323 119.914 -0.099 0.000 2.323 93 V HA -0.564 3.641 4.120 0.142 0.000 0.244 93 V C 1.704 177.783 176.094 -0.024 0.000 1.041 93 V CA 4.577 66.891 62.300 0.022 0.000 1.025 93 V CB -0.457 31.383 31.823 0.028 0.000 0.656 93 V HN -0.139 7.971 8.190 -0.102 0.018 0.451 94 K N -0.263 120.096 120.400 -0.068 0.000 2.113 94 K HA -0.384 3.924 4.320 -0.020 0.000 0.208 94 K C 2.262 178.767 176.600 -0.159 0.000 1.047 94 K CA 3.468 59.727 56.287 -0.045 0.000 0.928 94 K CB -0.105 32.427 32.500 0.053 0.000 0.716 94 K HN -0.733 7.413 8.250 -0.065 0.065 0.446 95 A N -1.884 120.689 122.820 -0.412 0.000 1.897 95 A HA -0.176 3.358 4.320 -1.310 0.000 0.215 95 A C 1.818 179.222 177.584 -0.299 0.000 1.181 95 A CA 2.744 54.297 52.037 -0.805 0.000 0.620 95 A CB -0.756 17.655 19.000 -0.982 0.000 0.821 95 A HN -0.011 7.888 8.150 -0.400 0.011 0.443 96 Y N -0.658 119.498 120.300 -0.240 0.000 2.483 96 Y HA -0.361 4.136 4.550 -0.088 0.000 0.291 96 Y C -0.431 175.418 175.900 -0.085 0.000 1.143 96 Y CA 2.026 60.055 58.100 -0.118 0.000 1.289 96 Y CB -0.346 38.064 38.460 -0.084 0.000 0.983 96 Y HN -0.313 7.865 8.280 -0.050 0.073 0.556 97 A N -3.127 119.499 122.820 -0.324 0.000 1.997 97 A HA -0.070 3.906 4.320 -0.573 0.000 0.212 97 A C 0.455 177.920 177.584 -0.198 0.000 1.178 97 A CA 1.265 53.091 52.037 -0.352 0.000 0.698 97 A CB 0.744 19.622 19.000 -0.204 0.000 0.842 97 A HN -0.522 7.356 8.150 -0.180 0.164 0.458 98 E N -2.207 117.927 120.200 -0.109 0.000 2.065 98 E HA -0.118 4.223 4.350 -0.015 0.000 0.191 98 E C 1.564 178.169 176.600 0.008 0.000 0.960 98 E CA 1.151 57.549 56.400 -0.002 0.000 0.824 98 E CB 0.791 30.587 29.700 0.160 0.000 0.793 98 E HN -0.747 7.435 8.360 -0.135 0.097 0.459 99 V N -0.335 119.576 119.914 -0.004 0.000 2.252 99 V HA -0.368 3.807 4.120 0.093 0.000 0.249 99 V C 0.265 176.375 176.094 0.027 0.000 1.056 99 V CA 3.042 65.369 62.300 0.046 0.000 1.022 99 V CB 0.014 31.882 31.823 0.075 0.000 0.641 99 V HN 0.069 8.096 8.190 -0.107 0.099 0.445 100 D N -1.677 118.716 120.400 -0.013 0.000 2.449 100 D HA -0.358 4.290 4.640 0.013 0.000 0.278 100 D C 0.203 176.448 176.300 -0.091 0.000 1.417 100 D CA 1.755 55.730 54.000 -0.042 0.000 1.192 100 D CB -1.174 39.562 40.800 -0.106 0.000 1.129 100 D HN -0.769 7.579 8.370 -0.038 0.000 0.539 101 G N 2.511 111.276 108.800 -0.059 0.000 2.157 101 G HA2 -0.207 3.696 3.960 -0.095 0.000 0.114 101 G HA3 -0.207 3.705 3.960 -0.081 0.000 0.114 101 G C -1.209 173.690 174.900 -0.001 0.000 1.041 101 G CA -0.249 44.814 45.100 -0.062 0.000 0.714 101 G HN -0.172 8.104 8.290 -0.009 0.009 0.492 102 Q N -1.559 118.264 119.800 0.038 0.000 2.306 102 Q HA 0.468 4.834 4.340 0.043 0.000 0.269 102 Q C -1.678 174.374 176.000 0.086 0.000 1.053 102 Q CA -2.164 53.673 55.803 0.057 0.000 0.879 102 Q CB 2.987 31.762 28.738 0.061 0.000 1.344 102 Q HN -0.193 8.107 8.270 0.050 0.000 0.464 103 V N 0.129 120.098 119.914 0.091 0.000 2.495 103 V HA 0.126 4.441 4.120 0.108 -0.130 0.298 103 V C -1.336 174.867 176.094 0.181 0.000 1.031 103 V CA -0.178 62.185 62.300 0.105 0.000 0.871 103 V CB 2.088 33.947 31.823 0.060 0.000 0.988 103 V HN 0.186 8.424 8.190 0.080 0.000 0.432 104 F N 7.449 127.383 119.950 -0.028 0.000 2.617 104 F HA 0.223 4.724 4.527 -0.044 0.000 0.325 104 F C -0.638 175.133 175.800 -0.048 0.000 1.179 104 F CA -0.552 57.421 58.000 -0.045 0.000 0.965 104 F CB 2.711 41.671 39.000 -0.067 0.000 1.232 104 F HN -0.021 8.380 8.300 0.167 0.000 0.461 105 Q N 4.439 123.903 119.800 -0.559 0.000 2.494 105 Q HA -0.325 3.765 4.340 -0.417 0.000 0.272 105 Q C -0.013 175.858 176.000 -0.215 0.000 1.145 105 Q CA 0.631 56.159 55.803 -0.458 0.000 0.943 105 Q CB -1.117 27.278 28.738 -0.573 0.000 1.338 105 Q HN 0.693 8.642 8.270 -0.534 0.000 0.492 106 G N -4.317 104.403 108.800 -0.133 0.000 2.198 106 G HA2 -0.354 3.575 3.960 -0.051 0.000 0.257 106 G HA3 -0.354 3.557 3.960 -0.081 0.000 0.257 106 G C -1.346 173.516 174.900 -0.064 0.000 1.042 106 G CA 0.192 45.246 45.100 -0.078 0.000 0.791 106 G HN 0.129 8.322 8.290 -0.125 0.022 0.502 107 R N -1.258 119.218 120.500 -0.040 0.000 2.518 107 R HA 0.159 4.472 4.340 -0.045 0.000 0.296 107 R C -1.071 175.251 176.300 0.037 0.000 1.080 107 R CA -1.581 54.502 56.100 -0.028 0.000 0.922 107 R CB 2.033 32.293 30.300 -0.066 0.000 1.184 107 R HN -0.879 7.278 8.270 -0.024 0.099 0.445 108 M N 4.784 124.411 119.600 0.045 0.000 2.427 108 M HA -0.081 4.671 4.480 0.124 -0.198 0.345 108 M C -0.095 176.312 176.300 0.180 0.000 1.653 108 M CA 0.926 56.303 55.300 0.127 0.000 1.138 108 M CB -0.167 32.548 32.600 0.191 0.000 1.995 108 M HN 0.373 8.673 8.290 0.017 0.000 0.459 109 L N 5.400 126.739 121.223 0.194 0.000 2.360 109 L HA 0.039 4.591 4.340 0.131 -0.133 0.276 109 L C -0.803 176.260 176.870 0.322 0.000 1.121 109 L CA -0.492 54.462 54.840 0.190 0.000 0.845 109 L CB 0.309 42.438 42.059 0.116 0.000 1.143 109 L HN 0.438 8.764 8.230 0.159 0.000 0.452 110 H N 3.753 122.821 119.070 -0.004 0.000 2.481 110 H HA 0.343 4.908 4.556 0.015 0.000 0.333 110 H C -1.086 174.222 175.328 -0.033 0.000 1.066 110 H CA -1.530 54.510 56.048 -0.013 0.000 1.209 110 H CB 2.327 32.067 29.762 -0.037 0.000 1.445 110 H HN -0.012 8.379 8.280 0.186 0.000 0.488 111 V N 4.773 124.762 119.914 0.125 0.000 2.495 111 V HA 0.547 4.858 4.120 0.018 -0.180 0.298 111 V C -1.155 175.049 176.094 0.182 0.000 1.031 111 V CA -1.245 61.131 62.300 0.126 0.000 0.871 111 V CB 2.037 33.987 31.823 0.213 0.000 0.988 111 V HN -0.119 8.337 8.190 0.104 -0.203 0.432 112 L N 5.521 126.781 121.223 0.061 0.000 2.388 112 L HA 0.634 4.989 4.340 0.024 0.000 0.264 112 L C -2.593 174.195 176.870 -0.136 0.000 0.998 112 L CA -3.407 51.440 54.840 0.012 0.000 0.817 112 L CB 3.264 45.400 42.059 0.128 0.000 1.338 112 L HN 0.595 8.831 8.230 0.011 0.000 0.414 113 P HA 0.134 4.356 4.420 -0.330 0.000 0.271 113 P C -1.216 176.036 177.300 -0.081 0.000 1.226 113 P CA -0.351 62.576 63.100 -0.287 0.000 0.765 113 P CB -0.013 31.482 31.700 -0.343 0.000 0.835 114 S N 4.835 120.518 115.700 -0.030 0.000 2.571 114 S HA 0.276 4.751 4.470 0.008 0.000 0.284 114 S C -1.385 173.226 174.600 0.018 0.000 1.128 114 S CA -0.503 57.712 58.200 0.024 0.000 0.970 114 S CB 2.214 65.476 63.200 0.103 0.000 1.039 114 S HN 0.095 8.376 8.310 -0.047 0.000 0.485 115 T N 0.361 114.918 114.554 0.005 0.000 2.856 115 T HA 0.219 4.573 4.350 0.007 0.000 0.283 115 T C 0.118 174.818 174.700 -0.001 0.000 1.008 115 T CA -1.619 60.482 62.100 0.002 0.000 0.997 115 T CB 2.203 71.066 68.868 -0.008 0.000 0.992 115 T HN -0.041 8.199 8.240 -0.001 0.000 0.454 116 I N 3.229 123.798 120.570 -0.002 0.000 2.818 116 I HA -0.282 3.878 4.170 -0.017 0.000 0.285 116 I C 0.654 176.760 176.117 -0.017 0.000 1.160 116 I CA 0.977 62.270 61.300 -0.012 0.000 1.370 116 I CB -0.632 37.360 38.000 -0.013 0.000 1.440 116 I HN 0.774 8.986 8.210 0.002 0.000 0.555 117 K N 9.186 129.572 120.400 -0.023 0.000 3.216 117 K HA 0.029 4.338 4.320 -0.018 0.000 0.277 117 K C -0.853 175.732 176.600 -0.024 0.000 1.246 117 K CA -0.189 56.084 56.287 -0.023 0.000 1.227 117 K CB -1.987 30.497 32.500 -0.027 0.000 1.487 117 K HN 0.371 8.605 8.250 -0.028 0.000 0.341 118 K N -0.652 119.735 120.400 -0.022 0.000 2.556 118 K HA 0.090 4.398 4.320 -0.021 0.000 0.274 118 K C -1.020 175.570 176.600 -0.018 0.000 0.966 118 K CA -0.304 55.970 56.287 -0.022 0.000 0.865 118 K CB 2.403 34.887 32.500 -0.027 0.000 1.444 118 K HN -0.439 7.698 8.250 -0.020 0.101 0.433 119 E N 2.488 122.678 120.200 -0.016 0.000 2.422 119 E HA 0.028 4.371 4.350 -0.012 0.000 0.267 119 E C -0.742 175.850 176.600 -0.014 0.000 1.466 119 E CA -0.607 55.785 56.400 -0.013 0.000 1.767 119 E CB -1.770 27.923 29.700 -0.012 0.000 1.471 119 E HN 0.536 8.886 8.360 -0.017 0.000 0.446 120 A N -0.722 122.089 122.820 -0.016 0.000 1.984 120 A HA 0.127 4.438 4.320 -0.016 0.000 0.214 120 A C 0.691 178.266 177.584 -0.015 0.000 1.173 120 A CA 1.167 53.194 52.037 -0.017 0.000 0.673 120 A CB 0.550 19.538 19.000 -0.020 0.000 0.830 120 A HN -0.460 7.575 8.150 -0.017 0.105 0.453 121 S N -0.624 115.067 115.700 -0.014 0.000 2.411 121 S HA 0.063 4.525 4.470 -0.013 0.000 0.304 121 S C 0.358 174.952 174.600 -0.010 0.000 1.098 121 S CA -0.047 58.146 58.200 -0.012 0.000 1.068 121 S CB -0.150 63.043 63.200 -0.012 0.000 1.032 121 S HN -0.139 8.163 8.310 -0.014 0.000 0.511 122 Q N 5.479 125.274 119.800 -0.009 0.000 2.061 122 Q HA -0.274 4.062 4.340 -0.007 0.000 0.204 122 Q C 0.008 176.005 176.000 -0.006 0.000 0.984 122 Q CA 1.872 57.670 55.803 -0.007 0.000 0.846 122 Q CB 0.334 29.068 28.738 -0.007 0.000 0.902 122 Q HN 0.351 8.615 8.270 -0.010 0.000 0.421 123 S N -2.707 112.990 115.700 -0.005 0.000 2.587 123 S HA 0.040 4.508 4.470 -0.003 0.000 0.269 123 S C -1.514 173.084 174.600 -0.003 0.000 1.154 123 S CA -0.334 57.864 58.200 -0.003 0.000 0.824 123 S CB 2.097 65.296 63.200 -0.002 0.000 1.118 123 S HN -0.486 7.820 8.310 -0.007 0.000 0.462 124 G N 1.683 110.483 108.800 -0.001 0.000 3.749 124 G HA2 0.241 4.199 3.960 -0.002 0.000 0.339 124 G HA3 0.241 4.202 3.960 0.001 0.000 0.339 124 G C -2.017 172.887 174.900 0.006 0.000 1.513 124 G CA -0.986 44.115 45.100 0.001 0.000 1.035 124 G HN -0.101 8.190 8.290 0.000 0.000 0.480 125 P HA 0.256 4.682 4.420 0.011 0.000 0.274 125 P C -0.906 176.405 177.300 0.019 0.000 1.260 125 P CA -0.746 62.361 63.100 0.011 0.000 0.793 125 P CB 1.068 32.774 31.700 0.009 0.000 1.048 126 S N -0.180 115.534 115.700 0.023 0.000 2.733 126 S HA 0.285 4.782 4.470 0.045 0.000 0.294 126 S C -0.803 173.817 174.600 0.034 0.000 1.149 126 S CA -0.030 58.191 58.200 0.035 0.000 1.034 126 S CB 1.853 65.073 63.200 0.033 0.000 1.015 126 S HN -0.017 8.304 8.310 0.019 0.000 0.486 127 S N 2.804 118.531 115.700 0.045 0.000 2.638 127 S HA 0.216 4.704 4.470 0.030 0.000 0.298 127 S C 0.444 175.071 174.600 0.044 0.000 1.111 127 S CA -0.050 58.174 58.200 0.040 0.000 1.027 127 S CB 0.609 63.833 63.200 0.041 0.000 1.064 127 S HN 0.265 8.609 8.310 0.057 0.000 0.525 128 G N 0.000 108.820 108.800 0.033 0.000 5.446 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.980 3.960 0.034 0.000 0.244 128 G CA 0.000 45.116 45.100 0.027 0.000 0.502 128 G HN 0.000 8.307 8.290 0.028 0.000 0.925