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 1wi6_1_A DATA FIRST_RESID 62 DATA SEQUENCE GSSGSSGILI RGLPGDVTNQ EVHDLLSDYE LKYCFVDKYK GTAFVTLLNG DATA SEQUENCE EQAEAAINTF HQSRLREREL SVQLQPTDAL LCSGPSSG 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 62 G HA2 0.000 nan 3.960 nan 0.000 0.244 62 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 62 G C 0.000 174.898 174.900 -0.004 0.000 0.946 62 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 63 S N 0.051 115.749 115.700 -0.005 0.000 2.672 63 S HA 0.201 4.668 4.470 -0.006 0.000 0.276 63 S C -0.350 174.246 174.600 -0.007 0.000 1.207 63 S CA -0.442 57.754 58.200 -0.006 0.000 1.002 63 S CB 2.012 65.207 63.200 -0.008 0.000 0.998 63 S HN -0.105 8.202 8.310 -0.004 0.000 0.542 64 S N 1.696 117.390 115.700 -0.009 0.000 2.665 64 S HA 0.187 4.652 4.470 -0.008 0.000 0.230 64 S C -0.803 173.790 174.600 -0.013 0.000 1.326 64 S CA -0.425 57.770 58.200 -0.010 0.000 1.055 64 S CB -0.767 62.428 63.200 -0.009 0.000 1.178 64 S HN 0.320 8.624 8.310 -0.010 0.000 0.489 65 G N 2.526 111.319 108.800 -0.012 0.000 2.341 65 G HA2 0.114 4.066 3.960 -0.014 0.000 0.299 65 G HA3 0.114 4.063 3.960 -0.019 0.000 0.299 65 G C -2.453 172.441 174.900 -0.009 0.000 1.274 65 G CA 0.460 45.552 45.100 -0.014 0.000 0.853 65 G HN -0.319 7.965 8.290 -0.009 0.000 0.493 66 S N -1.366 114.329 115.700 -0.009 0.000 2.596 66 S HA 0.300 4.769 4.470 -0.002 0.000 0.270 66 S C -0.214 174.384 174.600 -0.003 0.000 1.155 66 S CA -1.196 57.003 58.200 -0.001 0.000 0.827 66 S CB 2.247 65.452 63.200 0.008 0.000 1.130 66 S HN 0.096 8.397 8.310 -0.015 0.000 0.467 67 S N 2.424 118.127 115.700 0.006 0.000 2.362 67 S HA -0.071 4.389 4.470 -0.016 0.000 0.221 67 S C 0.649 175.265 174.600 0.026 0.000 1.032 67 S CA 0.813 59.016 58.200 0.006 0.000 0.973 67 S CB 0.712 63.922 63.200 0.017 0.000 0.849 67 S HN 0.091 8.407 8.310 0.011 0.000 0.465 68 G N 1.126 109.960 108.800 0.055 0.000 2.464 68 G HA2 -0.117 4.086 3.960 0.125 0.000 0.231 68 G HA3 -0.117 4.130 3.960 0.111 -0.220 0.231 68 G C -1.273 173.685 174.900 0.097 0.000 1.267 68 G CA 0.087 45.247 45.100 0.100 0.000 0.863 68 G HN -0.297 8.022 8.290 0.048 0.000 0.559 69 I N -2.078 118.573 120.570 0.136 0.000 3.042 69 I HA 0.591 4.807 4.170 0.077 0.000 0.310 69 I C -2.332 173.857 176.117 0.121 0.000 1.117 69 I CA -2.076 59.285 61.300 0.101 0.000 1.003 69 I CB 4.533 42.574 38.000 0.068 0.000 1.228 69 I HN -0.361 7.956 8.210 0.178 0.000 0.443 70 L N 1.341 122.578 121.223 0.023 0.000 2.439 70 L HA 0.572 4.783 4.340 -0.409 -0.117 0.270 70 L C -2.445 174.326 176.870 -0.165 0.000 0.972 70 L CA -0.910 53.844 54.840 -0.144 0.000 0.836 70 L CB 3.827 45.897 42.059 0.019 0.000 1.255 70 L HN -0.223 8.024 8.230 0.028 0.000 0.404 71 I N 7.060 127.454 120.570 -0.293 0.000 2.378 71 I HA 0.398 4.641 4.170 -0.095 -0.130 0.291 71 I C -1.602 174.401 176.117 -0.191 0.000 0.992 71 I CA -0.924 60.264 61.300 -0.186 0.000 1.154 71 I CB 2.079 39.965 38.000 -0.189 0.000 1.315 71 I HN -0.042 7.865 8.210 -0.505 0.000 0.448 72 R N 5.526 125.965 120.500 -0.102 0.000 2.445 72 R HA 0.352 4.634 4.340 -0.097 0.000 0.308 72 R C -0.473 175.793 176.300 -0.057 0.000 0.961 72 R CA -1.851 54.204 56.100 -0.074 0.000 0.862 72 R CB 1.988 32.269 30.300 -0.032 0.000 1.144 72 R HN 0.942 9.175 8.270 -0.062 0.000 0.447 73 G N 4.777 113.542 108.800 -0.058 0.000 2.963 73 G HA2 -0.386 3.550 3.960 -0.040 0.000 0.262 73 G HA3 -0.386 3.551 3.960 -0.039 0.000 0.262 73 G C -1.851 173.008 174.900 -0.068 0.000 1.043 73 G CA -0.220 44.850 45.100 -0.049 0.000 1.223 73 G HN 0.069 8.323 8.290 -0.061 0.000 0.574 74 L N 1.734 122.911 121.223 -0.077 0.000 2.334 74 L HA 0.493 4.775 4.340 -0.096 0.000 0.272 74 L C -0.387 176.439 176.870 -0.074 0.000 1.020 74 L CA -3.305 51.480 54.840 -0.091 0.000 0.812 74 L CB 1.189 43.178 42.059 -0.117 0.000 1.264 74 L HN -0.644 7.544 8.230 -0.070 0.000 0.439 75 P HA 0.156 4.546 4.420 -0.051 0.000 0.272 75 P C 0.537 177.799 177.300 -0.062 0.000 1.240 75 P CA -0.575 62.489 63.100 -0.061 0.000 0.791 75 P CB 0.570 32.233 31.700 -0.061 0.000 0.978 76 G N -1.095 107.676 108.800 -0.049 0.000 2.559 76 G HA2 -0.190 3.739 3.960 -0.050 0.000 0.216 76 G HA3 -0.190 3.748 3.960 -0.036 0.000 0.216 76 G C -0.299 174.569 174.900 -0.053 0.000 1.126 76 G CA 1.121 46.193 45.100 -0.047 0.000 0.778 76 G HN 0.305 8.569 8.290 -0.042 0.000 0.543 77 D N -1.525 118.842 120.400 -0.055 0.000 2.462 77 D HA 0.072 4.680 4.640 -0.054 0.000 0.221 77 D C -0.773 175.486 176.300 -0.068 0.000 1.173 77 D CA -0.684 53.283 54.000 -0.055 0.000 0.831 77 D CB -0.009 40.765 40.800 -0.044 0.000 1.001 77 D HN -0.255 8.019 8.370 -0.054 0.063 0.499 78 V N 3.391 123.254 119.914 -0.084 0.000 2.425 78 V HA -0.231 3.834 4.120 -0.092 0.000 0.276 78 V C -1.415 174.615 176.094 -0.107 0.000 1.017 78 V CA 1.120 63.360 62.300 -0.100 0.000 1.062 78 V CB 0.293 32.045 31.823 -0.120 0.000 0.997 78 V HN -0.646 7.326 8.190 -0.084 0.167 0.476 79 T N 6.589 121.090 114.554 -0.089 0.000 2.942 79 T HA 0.283 4.574 4.350 -0.099 0.000 0.289 79 T C 0.003 174.666 174.700 -0.062 0.000 1.044 79 T CA -3.235 58.818 62.100 -0.078 0.000 1.023 79 T CB 2.585 71.422 68.868 -0.053 0.000 1.123 79 T HN -0.192 8.001 8.240 -0.079 0.000 0.512 80 N N 3.634 122.312 118.700 -0.037 0.000 2.137 80 N HA -0.391 4.330 4.740 -0.031 0.000 0.190 80 N C 1.394 176.984 175.510 0.134 0.000 1.017 80 N CA 3.237 56.307 53.050 0.034 0.000 0.859 80 N CB -0.436 38.103 38.487 0.087 0.000 1.002 80 N HN 0.386 8.737 8.380 -0.047 0.000 0.428 81 Q N 0.313 120.156 119.800 0.071 0.000 2.170 81 Q HA -0.297 4.106 4.340 0.105 0.000 0.203 81 Q C 1.993 178.022 176.000 0.048 0.000 0.976 81 Q CA 3.126 58.968 55.803 0.065 0.000 0.858 81 Q CB -0.322 28.420 28.738 0.006 0.000 0.907 81 Q HN -0.158 8.109 8.270 0.025 0.018 0.433 82 E N -0.356 119.841 120.200 -0.005 0.000 2.051 82 E HA -0.265 4.065 4.350 -0.033 0.000 0.192 82 E C 2.196 178.758 176.600 -0.064 0.000 0.991 82 E CA 2.891 59.266 56.400 -0.042 0.000 0.799 82 E CB -0.583 29.073 29.700 -0.073 0.000 0.748 82 E HN -0.410 7.808 8.360 -0.016 0.132 0.449 83 V N -2.141 117.721 119.914 -0.086 0.000 2.427 83 V HA -0.301 3.705 4.120 -0.189 0.000 0.248 83 V C 1.974 178.004 176.094 -0.106 0.000 1.051 83 V CA 3.742 65.953 62.300 -0.148 0.000 1.048 83 V CB -1.257 30.445 31.823 -0.202 0.000 0.666 83 V HN -0.746 7.400 8.190 -0.073 0.000 0.456 84 H N -0.024 119.023 119.070 -0.038 0.000 2.321 84 H HA -0.356 4.209 4.556 0.014 0.000 0.300 84 H C 0.636 175.972 175.328 0.013 0.000 1.087 84 H CA 4.697 60.743 56.048 -0.003 0.000 1.319 84 H CB 0.145 29.904 29.762 -0.006 0.000 1.379 84 H HN -0.057 8.270 8.280 0.078 0.000 0.501 85 D N -2.942 117.530 120.400 0.120 0.000 2.144 85 D HA -0.202 4.487 4.640 0.081 0.000 0.200 85 D C 2.916 179.252 176.300 0.060 0.000 0.978 85 D CA 2.337 56.380 54.000 0.070 0.000 0.833 85 D CB 0.301 41.122 40.800 0.034 0.000 0.961 85 D HN -0.422 8.015 8.370 0.112 0.000 0.470 86 L N 0.071 121.305 121.223 0.017 0.000 2.046 86 L HA -0.257 4.096 4.340 0.022 0.000 0.208 86 L C 0.033 177.016 176.870 0.188 0.000 1.077 86 L CA 2.308 57.151 54.840 0.004 0.000 0.747 86 L CB 0.411 42.334 42.059 -0.226 0.000 0.896 86 L HN -0.603 7.542 8.230 -0.013 0.077 0.432 87 L N -4.974 116.365 121.223 0.193 0.000 3.034 87 L HA 0.209 4.873 4.340 0.539 0.000 0.245 87 L C 0.509 177.533 176.870 0.256 0.000 1.295 87 L CA -1.021 54.026 54.840 0.346 0.000 1.068 87 L CB -0.392 41.841 42.059 0.290 0.000 1.426 87 L HN -0.614 7.671 8.230 0.093 0.000 0.531 88 S N 0.385 116.186 115.700 0.169 0.000 2.701 88 S HA -0.033 4.519 4.470 0.137 0.000 0.220 88 S C -0.181 174.445 174.600 0.044 0.000 0.954 88 S CA 1.745 60.012 58.200 0.112 0.000 0.936 88 S CB -0.212 63.037 63.200 0.083 0.000 0.777 88 S HN -0.604 7.633 8.310 0.157 0.167 0.518 89 D N -1.123 119.275 120.400 -0.003 0.000 2.423 89 D HA 0.107 4.648 4.640 -0.164 0.000 0.212 89 D C -0.725 175.346 176.300 -0.381 0.000 1.060 89 D CA 1.203 55.050 54.000 -0.255 0.000 0.872 89 D CB 1.105 41.629 40.800 -0.459 0.000 1.012 89 D HN 0.129 8.447 8.370 0.120 0.124 0.503 90 Y N -2.227 118.104 120.300 0.052 0.000 2.618 90 Y HA 0.163 4.783 4.550 0.031 -0.051 0.326 90 Y C 0.013 175.944 175.900 0.050 0.000 1.168 90 Y CA -1.665 56.459 58.100 0.041 0.000 1.269 90 Y CB 2.090 40.570 38.460 0.034 0.000 1.388 90 Y HN -0.867 7.550 8.280 0.228 0.000 0.528 91 E N 0.505 120.840 120.200 0.224 0.000 2.070 91 E HA 0.094 4.519 4.350 0.126 0.000 0.282 91 E C -0.775 175.909 176.600 0.141 0.000 1.104 91 E CA -0.592 55.895 56.400 0.146 0.000 0.876 91 E CB -0.201 29.566 29.700 0.111 0.000 1.055 91 E HN 0.011 8.792 8.360 0.257 -0.266 0.401 92 L N 6.160 127.466 121.223 0.137 0.000 2.356 92 L HA -0.068 4.332 4.340 0.100 0.000 0.282 92 L C 0.043 176.989 176.870 0.126 0.000 1.132 92 L CA -0.199 54.711 54.840 0.117 0.000 0.923 92 L CB -0.891 41.232 42.059 0.107 0.000 1.278 92 L HN 0.343 8.658 8.230 0.141 0.000 0.436 93 K N 2.401 122.877 120.400 0.128 0.000 2.103 93 K HA -0.148 4.248 4.320 0.128 0.000 0.204 93 K C 0.110 176.843 176.600 0.222 0.000 1.052 93 K CA 1.065 57.440 56.287 0.146 0.000 0.945 93 K CB 0.698 33.272 32.500 0.123 0.000 0.722 93 K HN 0.067 8.387 8.250 0.117 0.000 0.443 94 Y N -0.777 119.561 120.300 0.064 0.000 2.433 94 Y HA 0.118 4.717 4.550 0.082 0.000 0.337 94 Y C -2.798 173.149 175.900 0.079 0.000 1.026 94 Y CA -1.589 56.554 58.100 0.071 0.000 1.037 94 Y CB 2.646 41.136 38.460 0.050 0.000 1.245 94 Y HN -0.538 7.864 8.280 0.203 0.000 0.443 95 C N 7.019 126.047 119.300 -0.454 0.000 2.369 95 C HA 0.327 4.513 4.460 -0.458 0.000 0.322 95 C C -2.336 172.355 174.990 -0.499 0.000 1.258 95 C CA -2.396 56.337 59.018 -0.474 0.000 1.487 95 C CB 2.488 30.037 27.740 -0.319 0.000 2.165 95 C HN 0.215 8.364 8.230 -0.134 0.000 0.483 96 F N 5.971 125.579 119.950 -0.570 0.000 2.561 96 F HA 0.292 4.710 4.527 -0.181 0.000 0.313 96 F C -2.817 172.923 175.800 -0.099 0.000 1.126 96 F CA -0.474 57.362 58.000 -0.272 0.000 0.918 96 F CB 4.465 43.368 39.000 -0.162 0.000 1.199 96 F HN -0.013 8.122 8.300 -0.275 0.000 0.444 97 V N 6.781 126.317 119.914 -0.631 0.000 2.482 97 V HA 0.133 4.042 4.120 -0.353 0.000 0.295 97 V C -2.002 173.705 176.094 -0.644 0.000 1.026 97 V CA -0.659 61.348 62.300 -0.488 0.000 0.856 97 V CB 2.593 34.235 31.823 -0.302 0.000 1.001 97 V HN 0.177 7.879 8.190 -0.812 0.000 0.424 98 D N 7.531 127.653 120.400 -0.462 0.000 2.464 98 D HA 0.356 4.701 4.640 -0.493 0.000 0.243 98 D C -0.031 176.095 176.300 -0.290 0.000 1.104 98 D CA -1.934 51.851 54.000 -0.359 0.000 0.883 98 D CB 0.998 41.766 40.800 -0.053 0.000 1.050 98 D HN -0.148 8.028 8.370 -0.323 0.000 0.524 99 K N 5.126 125.253 120.400 -0.454 0.000 2.057 99 K HA -0.304 3.881 4.320 -0.226 0.000 0.206 99 K C 1.478 177.953 176.600 -0.208 0.000 1.050 99 K CA 2.306 58.393 56.287 -0.334 0.000 0.935 99 K CB -0.587 31.695 32.500 -0.364 0.000 0.715 99 K HN 0.176 8.056 8.250 -0.617 0.000 0.439 100 Y N -0.375 119.910 120.300 -0.025 0.000 1.967 100 Y HA -0.347 4.201 4.550 -0.004 0.000 0.260 100 Y C 2.117 178.022 175.900 0.007 0.000 1.181 100 Y CA 2.178 60.277 58.100 -0.001 0.000 1.097 100 Y CB -1.150 37.319 38.460 0.016 0.000 0.934 100 Y HN -0.414 7.234 8.280 -1.074 -0.012 0.492 101 K N -4.158 116.358 120.400 0.194 0.000 2.097 101 K HA -0.089 4.303 4.320 0.119 0.000 0.205 101 K C 1.415 178.045 176.600 0.049 0.000 1.050 101 K CA 0.369 56.730 56.287 0.123 0.000 0.938 101 K CB 0.776 33.371 32.500 0.157 0.000 0.718 101 K HN -0.224 8.471 8.250 0.244 -0.299 0.442 102 G N -0.672 108.127 108.800 -0.001 0.000 2.173 102 G HA2 -0.236 3.731 3.960 -0.078 0.000 0.174 102 G HA3 -0.236 3.705 3.960 -0.032 0.000 0.174 102 G C -2.025 172.824 174.900 -0.085 0.000 1.025 102 G CA -0.129 44.941 45.100 -0.050 0.000 0.706 102 G HN -0.158 8.074 8.290 -0.009 0.053 0.499 103 T N -4.872 109.614 114.554 -0.113 0.000 2.865 103 T HA 0.973 5.329 4.350 -0.217 -0.136 0.294 103 T C -2.670 171.849 174.700 -0.302 0.000 1.119 103 T CA -2.825 59.140 62.100 -0.226 0.000 1.007 103 T CB 3.263 71.961 68.868 -0.283 0.000 1.225 103 T HN -0.377 7.815 8.240 -0.079 0.000 0.515 104 A N -0.514 122.036 122.820 -0.450 0.000 2.381 104 A HA 0.464 4.717 4.320 -0.237 -0.076 0.299 104 A C -2.406 174.909 177.584 -0.450 0.000 1.049 104 A CA -0.935 50.892 52.037 -0.351 0.000 0.715 104 A CB 3.061 21.911 19.000 -0.249 0.000 1.222 104 A HN -0.089 7.757 8.150 -0.506 0.000 0.428 105 F N 2.736 122.728 119.950 0.070 0.000 2.426 105 F HA 0.439 5.189 4.527 0.074 -0.178 0.348 105 F C -0.990 174.810 175.800 0.000 0.000 1.124 105 F CA -1.290 56.772 58.000 0.102 0.000 1.008 105 F CB 2.593 41.730 39.000 0.229 0.000 1.139 105 F HN -0.245 8.210 8.300 0.258 0.000 0.452 106 V N 2.919 122.915 119.914 0.137 0.000 2.709 106 V HA 0.375 4.573 4.120 -0.090 -0.132 0.308 106 V C -0.937 175.223 176.094 0.110 0.000 1.062 106 V CA -1.544 60.774 62.300 0.029 0.000 0.901 106 V CB 3.442 35.253 31.823 -0.020 0.000 1.003 106 V HN -0.052 8.232 8.190 0.156 0.000 0.425 107 T N 8.165 122.806 114.554 0.145 0.000 2.772 107 T HA 0.335 4.764 4.350 0.132 0.000 0.288 107 T C -0.939 173.829 174.700 0.113 0.000 0.994 107 T CA -0.343 61.857 62.100 0.166 0.000 0.951 107 T CB 0.528 69.549 68.868 0.255 0.000 0.933 107 T HN 0.024 8.332 8.240 0.114 0.000 0.447 108 L N 4.510 125.772 121.223 0.065 0.000 2.567 108 L HA 0.285 4.807 4.340 0.068 -0.141 0.238 108 L C -0.079 176.823 176.870 0.054 0.000 1.168 108 L CA -0.382 54.487 54.840 0.048 0.000 0.817 108 L CB 1.114 43.168 42.059 -0.009 0.000 1.409 108 L HN 0.262 8.523 8.230 0.051 0.000 0.502 109 L N -1.177 120.079 121.223 0.054 0.000 1.982 109 L HA -0.170 4.200 4.340 0.051 0.000 0.206 109 L C -0.874 176.015 176.870 0.032 0.000 1.078 109 L CA 2.287 57.157 54.840 0.049 0.000 0.749 109 L CB 0.270 42.364 42.059 0.057 0.000 0.894 109 L HN 0.261 8.529 8.230 0.062 0.000 0.436 110 N N -4.204 114.513 118.700 0.027 0.000 2.671 110 N HA 0.051 4.799 4.740 0.014 0.000 0.303 110 N C 1.099 176.607 175.510 -0.003 0.000 1.277 110 N CA -0.799 52.260 53.050 0.014 0.000 0.933 110 N CB 0.788 39.286 38.487 0.019 0.000 1.190 110 N HN -0.769 7.632 8.380 0.035 0.000 0.600 111 G N -3.237 105.557 108.800 -0.009 0.000 2.539 111 G HA2 -0.117 3.825 3.960 -0.030 0.000 0.215 111 G HA3 -0.117 3.831 3.960 -0.019 0.000 0.215 111 G C 0.719 175.595 174.900 -0.040 0.000 1.141 111 G CA 1.091 46.176 45.100 -0.025 0.000 0.806 111 G HN 0.504 8.792 8.290 -0.003 0.000 0.533 112 E N 2.631 122.817 120.200 -0.023 0.000 2.058 112 E HA -0.401 3.932 4.350 -0.027 0.000 0.194 112 E C 2.530 179.098 176.600 -0.053 0.000 0.997 112 E CA 3.710 60.097 56.400 -0.022 0.000 0.801 112 E CB -0.415 29.290 29.700 0.010 0.000 0.746 112 E HN 0.244 8.652 8.360 -0.009 -0.054 0.450 113 Q N -1.804 117.962 119.800 -0.058 0.000 2.167 113 Q HA -0.251 4.001 4.340 -0.148 0.000 0.202 113 Q C 2.383 178.144 176.000 -0.398 0.000 0.970 113 Q CA 2.689 58.376 55.803 -0.193 0.000 0.855 113 Q CB -0.277 28.424 28.738 -0.061 0.000 0.911 113 Q HN 0.294 8.928 8.270 -0.019 -0.376 0.438 114 A N -0.077 122.609 122.820 -0.224 0.000 1.898 114 A HA -0.308 3.864 4.320 -0.248 0.000 0.216 114 A C 1.545 178.999 177.584 -0.216 0.000 1.181 114 A CA 3.204 55.118 52.037 -0.205 0.000 0.620 114 A CB -0.671 18.270 19.000 -0.099 0.000 0.819 114 A HN -0.389 7.571 8.150 -0.136 0.108 0.442 115 E N -0.569 119.533 120.200 -0.163 0.000 2.077 115 E HA -0.422 3.855 4.350 -0.122 0.000 0.193 115 E C 1.959 178.450 176.600 -0.181 0.000 0.989 115 E CA 3.246 59.564 56.400 -0.137 0.000 0.800 115 E CB -0.127 29.522 29.700 -0.085 0.000 0.746 115 E HN 0.040 8.321 8.360 -0.132 0.000 0.452 116 A N -0.827 121.867 122.820 -0.210 0.000 1.902 116 A HA -0.352 3.891 4.320 -0.128 0.000 0.217 116 A C 1.881 179.225 177.584 -0.399 0.000 1.181 116 A CA 3.268 55.180 52.037 -0.207 0.000 0.623 116 A CB -0.707 18.239 19.000 -0.089 0.000 0.818 116 A HN -0.347 7.686 8.150 -0.196 0.000 0.443 117 A N -1.551 120.870 122.820 -0.666 0.000 1.898 117 A HA -0.304 3.138 4.320 -1.462 0.000 0.216 117 A C 1.970 178.913 177.584 -1.068 0.000 1.181 117 A CA 2.838 54.169 52.037 -1.176 0.000 0.620 117 A CB -0.447 17.977 19.000 -0.960 0.000 0.819 117 A HN -0.434 7.333 8.150 -0.639 0.000 0.442 118 I N -1.619 118.683 120.570 -0.446 0.000 2.252 118 I HA -0.597 3.548 4.170 -0.042 0.000 0.245 118 I C 2.057 178.129 176.117 -0.075 0.000 1.102 118 I CA 4.195 65.398 61.300 -0.163 0.000 1.385 118 I CB -0.437 37.501 38.000 -0.104 0.000 1.064 118 I HN 0.186 8.168 8.210 -0.380 0.000 0.414 119 N N 0.011 118.639 118.700 -0.121 0.000 2.104 119 N HA -0.232 4.539 4.740 0.052 0.000 0.190 119 N C 1.770 177.284 175.510 0.006 0.000 1.024 119 N CA 3.155 56.192 53.050 -0.023 0.000 0.853 119 N CB 0.024 38.482 38.487 -0.049 0.000 1.008 119 N HN 0.352 8.509 8.380 -0.188 0.110 0.424 120 T N 0.296 114.792 114.554 -0.097 0.000 2.809 120 T HA -0.183 4.186 4.350 0.031 0.000 0.260 120 T C 1.367 176.170 174.700 0.172 0.000 1.039 120 T CA 4.059 66.157 62.100 -0.004 0.000 1.141 120 T CB 0.160 69.001 68.868 -0.044 0.000 0.869 120 T HN -0.462 7.633 8.240 -0.241 0.000 0.437 121 F N -1.717 118.253 119.950 0.033 0.000 2.216 121 F HA -0.161 4.372 4.527 0.009 0.000 0.300 121 F C 0.640 176.470 175.800 0.050 0.000 1.085 121 F CA 0.189 58.203 58.000 0.023 0.000 1.326 121 F CB -0.799 38.203 39.000 0.003 0.000 1.027 121 F HN 0.049 8.067 8.300 -0.288 0.109 0.497 122 H N -0.324 118.830 119.070 0.140 0.000 2.757 122 H HA -0.162 4.436 4.556 0.069 0.000 0.370 122 H C -0.064 175.294 175.328 0.051 0.000 1.172 122 H CA 1.581 57.670 56.048 0.068 0.000 1.426 122 H CB 1.186 30.963 29.762 0.026 0.000 1.438 122 H HN -0.255 8.053 8.280 0.267 0.132 0.612 123 Q N -1.250 118.115 119.800 -0.726 0.000 2.437 123 Q HA -0.415 3.674 4.340 -0.418 0.000 0.274 123 Q C -1.570 174.317 176.000 -0.189 0.000 1.165 123 Q CA 1.571 57.060 55.803 -0.522 0.000 0.925 123 Q CB -2.745 25.630 28.738 -0.605 0.000 1.327 123 Q HN 0.443 8.258 8.270 -0.757 0.000 0.505 124 S N -1.696 113.953 115.700 -0.085 0.000 2.730 124 S HA 0.122 4.577 4.470 -0.026 0.000 0.284 124 S C -1.282 173.300 174.600 -0.030 0.000 1.153 124 S CA -1.072 57.114 58.200 -0.023 0.000 0.995 124 S CB 2.761 65.985 63.200 0.040 0.000 1.058 124 S HN -0.844 7.396 8.310 -0.063 0.031 0.552 125 R N -0.398 120.089 120.500 -0.022 0.000 2.725 125 R HA 0.873 5.369 4.340 -0.030 -0.174 0.277 125 R C -1.197 175.087 176.300 -0.028 0.000 0.987 125 R CA -1.156 54.928 56.100 -0.026 0.000 0.901 125 R CB 3.933 34.218 30.300 -0.024 0.000 1.207 125 R HN 0.091 8.354 8.270 -0.012 0.000 0.463 126 L N 1.610 122.814 121.223 -0.033 0.000 2.528 126 L HA 0.254 4.574 4.340 -0.034 0.000 0.267 126 L C -1.260 175.589 176.870 -0.034 0.000 0.961 126 L CA 0.389 55.206 54.840 -0.038 0.000 0.866 126 L CB 2.412 44.438 42.059 -0.054 0.000 1.248 126 L HN 0.229 8.439 8.230 -0.032 0.000 0.404 127 R N 3.943 124.426 120.500 -0.028 0.000 3.332 127 R HA -0.304 4.023 4.340 -0.022 0.000 0.263 127 R C -1.145 175.142 176.300 -0.022 0.000 1.053 127 R CA 0.914 56.999 56.100 -0.025 0.000 0.705 127 R CB -1.402 28.882 30.300 -0.028 0.000 1.166 127 R HN 0.600 8.854 8.270 -0.027 0.000 0.427 128 E N -4.496 115.692 120.200 -0.020 0.000 2.271 128 E HA -0.299 4.041 4.350 -0.017 0.000 0.223 128 E C -1.364 175.225 176.600 -0.019 0.000 1.223 128 E CA 1.738 58.128 56.400 -0.017 0.000 0.704 128 E CB -0.899 28.792 29.700 -0.015 0.000 1.194 128 E HN 0.156 8.504 8.360 -0.020 0.000 0.375 129 R N -2.204 118.283 120.500 -0.022 0.000 2.680 129 R HA 0.231 4.560 4.340 -0.019 0.000 0.269 129 R C -2.676 173.609 176.300 -0.024 0.000 1.026 129 R CA -1.248 54.839 56.100 -0.022 0.000 0.889 129 R CB 2.446 32.731 30.300 -0.025 0.000 1.241 129 R HN -0.261 7.995 8.270 -0.023 0.000 0.463 130 E N 2.294 122.481 120.200 -0.022 0.000 2.229 130 E HA 0.166 4.499 4.350 -0.028 0.000 0.283 130 E C -0.928 175.660 176.600 -0.021 0.000 1.030 130 E CA -0.711 55.675 56.400 -0.023 0.000 0.836 130 E CB 1.181 30.870 29.700 -0.018 0.000 1.068 130 E HN 0.175 8.524 8.360 -0.018 0.000 0.401 131 L N 7.398 128.607 121.223 -0.022 0.000 2.307 131 L HA 0.279 4.608 4.340 -0.019 0.000 0.284 131 L C -0.865 176.017 176.870 0.019 0.000 1.023 131 L CA -0.603 54.229 54.840 -0.013 0.000 0.810 131 L CB 1.926 43.971 42.059 -0.022 0.000 1.231 131 L HN 0.356 8.569 8.230 -0.029 0.000 0.423 132 S N 3.289 119.008 115.700 0.033 0.000 2.437 132 S HA 0.275 4.831 4.470 0.144 0.000 0.305 132 S C -1.907 172.744 174.600 0.085 0.000 1.109 132 S CA -0.644 57.607 58.200 0.084 0.000 1.099 132 S CB 1.353 64.587 63.200 0.056 0.000 1.004 132 S HN -0.073 8.241 8.310 0.007 0.000 0.475 133 V N 5.387 125.399 119.914 0.164 0.000 2.760 133 V HA 0.892 5.262 4.120 0.040 -0.226 0.309 133 V C -1.404 174.694 176.094 0.007 0.000 1.077 133 V CA -1.541 60.816 62.300 0.096 0.000 0.910 133 V CB 3.959 35.878 31.823 0.161 0.000 1.008 133 V HN 0.156 8.536 8.190 0.317 0.000 0.424 134 Q N 2.342 122.132 119.800 -0.017 0.000 2.575 134 Q HA 0.331 4.599 4.340 -0.120 0.000 0.290 134 Q C -2.060 173.932 176.000 -0.013 0.000 0.963 134 Q CA -1.817 53.953 55.803 -0.055 0.000 0.783 134 Q CB 3.062 31.772 28.738 -0.047 0.000 1.467 134 Q HN 0.030 8.301 8.270 0.003 0.000 0.402 135 L N 0.849 122.058 121.223 -0.023 0.000 2.485 135 L HA -0.230 4.117 4.340 0.010 0.000 0.275 135 L C 0.235 177.132 176.870 0.044 0.000 1.207 135 L CA 0.543 55.386 54.840 0.005 0.000 0.855 135 L CB 0.158 42.210 42.059 -0.011 0.000 1.114 135 L HN 0.333 8.532 8.230 -0.051 0.000 0.485 136 Q N 3.396 123.242 119.800 0.077 0.000 2.315 136 Q HA -0.119 4.323 4.340 0.170 0.000 0.289 136 Q C -1.270 174.771 176.000 0.070 0.000 1.044 136 Q CA -0.545 55.328 55.803 0.117 0.000 0.920 136 Q CB 0.260 29.078 28.738 0.133 0.000 1.214 136 Q HN -0.331 7.981 8.270 0.071 0.000 0.392 137 P HA 0.061 4.501 4.420 0.033 0.000 0.275 137 P C -0.414 176.898 177.300 0.020 0.000 1.270 137 P CA -0.837 62.288 63.100 0.041 0.000 0.791 137 P CB 0.792 32.521 31.700 0.048 0.000 1.089 138 T N -1.377 113.183 114.554 0.009 0.000 3.474 138 T HA -0.098 4.250 4.350 -0.003 0.000 0.270 138 T C -0.149 174.544 174.700 -0.012 0.000 1.079 138 T CA 0.407 62.506 62.100 -0.002 0.000 1.110 138 T CB -1.361 67.506 68.868 -0.003 0.000 1.087 138 T HN 0.299 8.546 8.240 0.012 0.000 0.784 139 D N 4.599 124.986 120.400 -0.022 0.000 2.907 139 D HA -0.425 4.182 4.640 -0.056 0.000 0.226 139 D C -1.276 174.998 176.300 -0.044 0.000 1.141 139 D CA 1.061 55.037 54.000 -0.041 0.000 0.779 139 D CB -0.627 40.150 40.800 -0.038 0.000 1.095 139 D HN 0.034 8.366 8.370 -0.018 0.027 0.430 140 A N -3.965 118.836 122.820 -0.032 0.000 2.596 140 A HA -0.339 3.986 4.320 0.008 0.000 0.300 140 A C -0.862 176.714 177.584 -0.014 0.000 1.495 140 A CA 1.053 53.077 52.037 -0.022 0.000 0.769 140 A CB -0.691 18.267 19.000 -0.070 0.000 1.047 140 A HN -0.081 8.038 8.150 -0.019 0.020 0.436 141 L N -0.946 120.274 121.223 -0.006 0.000 2.294 141 L HA 0.260 4.597 4.340 -0.006 0.000 0.283 141 L C -1.036 175.836 176.870 0.005 0.000 1.015 141 L CA -1.036 53.802 54.840 -0.004 0.000 0.831 141 L CB -0.183 41.870 42.059 -0.010 0.000 1.217 141 L HN -0.444 7.783 8.230 -0.004 0.001 0.420 142 L N 5.937 127.165 121.223 0.008 0.000 2.385 142 L HA 0.037 4.386 4.340 0.015 0.000 0.281 142 L C -0.528 176.347 176.870 0.008 0.000 1.106 142 L CA 0.080 54.927 54.840 0.012 0.000 0.856 142 L CB -0.306 41.763 42.059 0.017 0.000 1.186 142 L HN 0.202 8.437 8.230 0.008 0.000 0.453 143 C N 4.095 123.400 119.300 0.007 0.000 2.707 143 C HA 0.241 4.704 4.460 0.004 0.000 0.313 143 C C -0.921 174.072 174.990 0.006 0.000 1.209 143 C CA -0.705 58.316 59.018 0.005 0.000 1.635 143 C CB 1.998 29.739 27.740 0.002 0.000 2.206 143 C HN 0.227 8.463 8.230 0.009 0.000 0.485 144 S N 4.255 119.958 115.700 0.005 0.000 2.552 144 S HA 0.289 4.763 4.470 0.006 0.000 0.314 144 S C -1.049 173.553 174.600 0.003 0.000 1.099 144 S CA 0.042 58.245 58.200 0.005 0.000 1.070 144 S CB 0.730 63.933 63.200 0.005 0.000 0.998 144 S HN 0.349 8.661 8.310 0.004 0.000 0.474 145 G N 2.703 111.505 108.800 0.003 0.000 2.349 145 G HA2 0.061 4.022 3.960 0.002 0.000 0.294 145 G HA3 0.061 4.022 3.960 0.002 0.000 0.294 145 G C -3.337 171.564 174.900 0.002 0.000 1.380 145 G CA -0.185 44.916 45.100 0.002 0.000 0.811 145 G HN -0.002 8.290 8.290 0.004 0.000 0.519 146 P HA 0.268 4.689 4.420 0.002 0.000 0.272 146 P C -0.626 176.674 177.300 0.001 0.000 1.223 146 P CA -0.642 62.459 63.100 0.001 0.000 0.784 146 P CB 1.536 33.236 31.700 0.001 0.000 0.923 147 S N -0.495 115.205 115.700 0.001 0.000 2.341 147 S HA -0.045 4.425 4.470 0.000 0.000 0.216 147 S C 0.042 174.642 174.600 -0.000 0.000 1.034 147 S CA 1.204 59.405 58.200 0.000 0.000 0.964 147 S CB 0.010 63.211 63.200 0.000 0.000 0.882 147 S HN 0.203 8.514 8.310 0.001 0.000 0.469 148 S N -1.243 114.457 115.700 -0.000 0.000 2.643 148 S HA 0.322 4.792 4.470 -0.001 0.000 0.270 148 S C -0.651 173.949 174.600 -0.000 0.000 1.166 148 S CA -0.395 57.805 58.200 -0.001 0.000 0.815 148 S CB 2.593 65.793 63.200 -0.001 0.000 1.139 148 S HN 0.127 8.437 8.310 0.000 0.000 0.472 149 G N 0.000 108.800 108.800 -0.000 0.000 5.446 149 G HA2 0.000 nan 3.960 nan 0.000 0.244 149 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 149 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 149 G HN 0.000 8.290 8.290 -0.001 0.000 0.925