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 2dgt_1_A DATA FIRST_RESID 68 DATA SEQUENCE GSSGSSGKAS TKLHVGNISP TCTNQELRAK FEEYGPVIEC DIVKDYAFVH DATA SEQUENCE MERAEDAVEA IRGLDNTEFQ GKRMHVQLST SRLRTASGPS SG 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 68 G HA2 0.000 nan 3.960 nan 0.000 0.244 68 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 68 G C 0.000 174.900 174.900 0.001 0.000 0.946 68 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 69 S N -0.038 115.661 115.700 -0.002 0.000 2.526 69 S HA 0.346 4.817 4.470 0.002 0.000 0.293 69 S C 0.605 175.202 174.600 -0.005 0.000 1.092 69 S CA -0.759 57.440 58.200 -0.001 0.000 0.980 69 S CB 2.303 65.503 63.200 -0.001 0.000 1.048 69 S HN -0.136 8.171 8.310 -0.004 0.000 0.483 70 S N 4.775 120.472 115.700 -0.006 0.000 2.368 70 S HA -0.154 4.309 4.470 -0.011 0.000 0.226 70 S C 1.127 175.725 174.600 -0.003 0.000 1.044 70 S CA 2.100 60.296 58.200 -0.007 0.000 1.062 70 S CB 0.386 63.583 63.200 -0.006 0.000 0.931 70 S HN 0.672 8.980 8.310 -0.003 0.000 0.440 71 G N 0.159 108.958 108.800 -0.002 0.000 1.929 71 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.219 71 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.219 71 G C -1.218 173.683 174.900 0.001 0.000 2.200 71 G CA -0.369 44.731 45.100 -0.001 0.000 1.552 71 G HN -0.126 8.163 8.290 -0.001 0.000 0.498 72 S N 4.456 120.157 115.700 0.003 0.000 2.519 72 S HA 0.104 4.576 4.470 0.003 0.000 0.320 72 S C 0.999 175.602 174.600 0.005 0.000 1.179 72 S CA -0.225 57.978 58.200 0.004 0.000 1.173 72 S CB -0.952 62.251 63.200 0.006 0.000 1.224 72 S HN -0.022 8.289 8.310 0.003 0.000 0.542 73 S N 4.906 120.608 115.700 0.004 0.000 2.381 73 S HA -0.308 4.163 4.470 0.003 0.000 0.230 73 S C 1.285 175.889 174.600 0.007 0.000 1.052 73 S CA 2.193 60.395 58.200 0.004 0.000 1.068 73 S CB 0.195 63.397 63.200 0.003 0.000 0.918 73 S HN 0.069 8.381 8.310 0.003 0.000 0.448 74 G N -0.112 108.692 108.800 0.008 0.000 2.391 74 G HA2 -0.169 3.798 3.960 0.010 0.000 0.234 74 G HA3 -0.169 3.797 3.960 0.010 0.000 0.234 74 G C -2.009 172.900 174.900 0.015 0.000 1.284 74 G CA -0.219 44.888 45.100 0.011 0.000 0.873 74 G HN -0.463 7.826 8.290 0.007 0.005 0.549 75 K N 1.265 121.676 120.400 0.019 0.000 2.660 75 K HA 0.002 4.340 4.320 0.030 0.000 0.285 75 K C -1.273 175.347 176.600 0.033 0.000 0.997 75 K CA -0.488 55.816 56.287 0.029 0.000 0.861 75 K CB 2.045 34.563 32.500 0.030 0.000 1.469 75 K HN -0.286 7.975 8.250 0.017 0.000 0.395 76 A N 1.932 124.779 122.820 0.045 0.000 1.997 76 A HA 0.262 4.602 4.320 0.034 0.000 0.214 76 A C 0.141 177.763 177.584 0.062 0.000 1.458 76 A CA 0.491 52.555 52.037 0.044 0.000 0.692 76 A CB 0.143 19.165 19.000 0.036 0.000 1.145 76 A HN 0.367 8.549 8.150 0.053 0.000 0.515 77 S N -1.039 114.720 115.700 0.099 0.000 2.612 77 S HA 0.106 4.843 4.470 0.108 -0.202 0.253 77 S C -0.038 174.640 174.600 0.130 0.000 1.346 77 S CA 0.576 58.865 58.200 0.150 0.000 0.976 77 S CB 0.806 64.163 63.200 0.260 0.000 0.949 77 S HN -0.280 8.091 8.310 0.101 0.000 0.584 78 T N -0.485 114.149 114.554 0.134 0.000 2.908 78 T HA 0.267 4.619 4.350 0.004 0.000 0.290 78 T C -1.917 172.734 174.700 -0.083 0.000 1.034 78 T CA -1.207 60.911 62.100 0.030 0.000 1.010 78 T CB 2.186 71.077 68.868 0.039 0.000 1.068 78 T HN 0.515 8.763 8.240 0.205 0.115 0.481 79 K N 3.681 123.994 120.400 -0.144 0.000 2.397 79 K HA 0.347 4.631 4.320 -0.272 -0.127 0.253 79 K C -1.426 175.134 176.600 -0.067 0.000 0.932 79 K CA -0.994 55.170 56.287 -0.205 0.000 0.795 79 K CB 2.417 34.757 32.500 -0.267 0.000 1.159 79 K HN 0.310 8.510 8.250 -0.084 0.000 0.424 80 L N 4.705 125.885 121.223 -0.072 0.000 2.365 80 L HA 0.592 5.061 4.340 0.011 -0.121 0.273 80 L C -1.870 174.969 176.870 -0.051 0.000 1.000 80 L CA -1.242 53.572 54.840 -0.044 0.000 0.819 80 L CB 3.120 45.131 42.059 -0.080 0.000 1.284 80 L HN 0.680 8.734 8.230 -0.117 0.106 0.418 81 H N 4.539 123.537 119.070 -0.119 0.000 2.472 81 H HA 0.580 4.969 4.556 -0.526 -0.148 0.338 81 H C -1.708 173.486 175.328 -0.223 0.000 1.133 81 H CA -2.216 53.657 56.048 -0.292 0.000 1.216 81 H CB 3.131 32.765 29.762 -0.215 0.000 1.497 81 H HN 0.961 9.203 8.280 0.110 0.105 0.500 82 V N 4.559 124.218 119.914 -0.425 0.000 2.823 82 V HA 0.831 5.290 4.120 0.162 -0.241 0.312 82 V C -1.092 174.980 176.094 -0.036 0.000 1.072 82 V CA -1.899 60.368 62.300 -0.056 0.000 0.937 82 V CB 3.946 35.739 31.823 -0.050 0.000 1.013 82 V HN 0.215 7.571 8.190 -1.224 0.100 0.430 83 G N 0.301 109.198 108.800 0.161 0.000 2.658 83 G HA2 0.487 4.674 3.960 0.194 0.000 0.292 83 G HA3 0.487 4.530 3.960 0.138 0.000 0.292 83 G C -2.147 172.809 174.900 0.094 0.000 1.320 83 G CA -1.861 43.331 45.100 0.153 0.000 0.933 83 G HN -0.123 8.350 8.290 0.191 -0.068 0.476 84 N N -1.470 117.270 118.700 0.067 0.000 2.727 84 N HA -0.433 4.334 4.740 0.044 0.000 0.251 84 N C -1.019 174.547 175.510 0.093 0.000 1.040 84 N CA 0.768 53.848 53.050 0.050 0.000 0.712 84 N CB -0.654 37.833 38.487 0.001 0.000 0.912 84 N HN 0.040 8.474 8.380 0.091 0.000 0.545 85 I N -3.251 117.376 120.570 0.094 0.000 2.834 85 I HA 0.080 4.344 4.170 0.156 0.000 0.305 85 I C 0.287 176.426 176.117 0.037 0.000 1.008 85 I CA -1.629 59.727 61.300 0.094 0.000 1.273 85 I CB 0.797 38.838 38.000 0.068 0.000 1.432 85 I HN -0.462 7.655 8.210 0.096 0.150 0.557 86 S N 1.672 117.369 115.700 -0.005 0.000 2.646 86 S HA 0.368 4.820 4.470 -0.030 0.000 0.276 86 S C -0.256 174.318 174.600 -0.043 0.000 1.222 86 S CA -2.227 55.943 58.200 -0.049 0.000 1.014 86 S CB 0.937 64.061 63.200 -0.127 0.000 0.991 86 S HN 0.143 8.453 8.310 0.000 0.000 0.533 87 P HA 0.071 4.474 4.420 -0.028 0.000 0.221 87 P C 0.112 177.389 177.300 -0.039 0.000 1.150 87 P CA 1.345 64.426 63.100 -0.032 0.000 0.800 87 P CB 0.309 31.994 31.700 -0.025 0.000 0.787 88 T N -7.194 107.328 114.554 -0.054 0.000 3.086 88 T HA -0.018 4.308 4.350 -0.039 0.000 0.250 88 T C 0.679 175.340 174.700 -0.066 0.000 1.074 88 T CA -1.280 60.787 62.100 -0.055 0.000 0.988 88 T CB -0.478 68.354 68.868 -0.060 0.000 0.988 88 T HN -0.497 7.676 8.240 -0.065 0.028 0.530 89 C N 3.861 123.113 119.300 -0.081 0.000 2.523 89 C HA -0.215 4.155 4.460 -0.150 0.000 0.406 89 C C -1.031 173.958 174.990 -0.001 0.000 1.449 89 C CA 1.462 60.437 59.018 -0.072 0.000 1.588 89 C CB 0.978 28.702 27.740 -0.026 0.000 2.514 89 C HN -0.690 7.303 8.230 -0.079 0.190 0.606 90 T N 4.773 119.346 114.554 0.031 0.000 2.885 90 T HA 0.157 4.527 4.350 0.034 0.000 0.285 90 T C -0.134 174.625 174.700 0.099 0.000 1.019 90 T CA -1.149 60.982 62.100 0.051 0.000 1.010 90 T CB 2.909 71.797 68.868 0.034 0.000 1.022 90 T HN -0.291 7.963 8.240 0.025 0.000 0.466 91 N N 6.907 125.652 118.700 0.076 0.000 2.094 91 N HA -0.390 4.407 4.740 0.096 0.000 0.191 91 N C 1.689 177.259 175.510 0.100 0.000 1.023 91 N CA 4.470 57.570 53.050 0.083 0.000 0.857 91 N CB -0.045 38.472 38.487 0.050 0.000 1.013 91 N HN 0.568 8.979 8.380 0.051 0.000 0.426 92 Q N -1.694 118.156 119.800 0.084 0.000 2.297 92 Q HA -0.340 4.046 4.340 0.077 0.000 0.208 92 Q C 1.810 177.883 176.000 0.122 0.000 0.981 92 Q CA 2.837 58.691 55.803 0.085 0.000 0.876 92 Q CB -0.086 28.689 28.738 0.061 0.000 0.921 92 Q HN -0.380 7.921 8.270 0.068 0.009 0.446 93 E N -0.753 119.550 120.200 0.170 0.000 2.045 93 E HA -0.144 4.336 4.350 0.218 0.000 0.190 93 E C 2.074 178.891 176.600 0.361 0.000 0.968 93 E CA 2.243 58.807 56.400 0.273 0.000 0.813 93 E CB 0.352 30.227 29.700 0.292 0.000 0.780 93 E HN -0.075 8.190 8.360 0.155 0.189 0.455 94 L N 0.493 121.960 121.223 0.405 0.000 1.989 94 L HA -0.342 4.012 4.340 0.023 0.000 0.211 94 L C 1.718 178.735 176.870 0.246 0.000 1.071 94 L CA 3.052 58.047 54.840 0.259 0.000 0.749 94 L CB -0.199 42.012 42.059 0.253 0.000 0.890 94 L HN -0.234 8.229 8.230 0.389 0.000 0.431 95 R N -1.430 119.179 120.500 0.182 0.000 2.103 95 R HA -0.514 3.910 4.340 0.140 0.000 0.234 95 R C 1.714 178.127 176.300 0.189 0.000 1.132 95 R CA 3.749 59.943 56.100 0.157 0.000 0.925 95 R CB -0.343 30.015 30.300 0.097 0.000 0.842 95 R HN 0.160 8.525 8.270 0.159 0.000 0.430 96 A N -1.791 121.116 122.820 0.145 0.000 1.903 96 A HA -0.335 4.240 4.320 0.103 -0.193 0.219 96 A C 1.918 179.571 177.584 0.115 0.000 1.191 96 A CA 2.959 55.066 52.037 0.117 0.000 0.638 96 A CB -0.941 18.118 19.000 0.097 0.000 0.823 96 A HN -0.258 7.974 8.150 0.136 0.000 0.451 97 K N -2.386 118.077 120.400 0.105 0.000 2.074 97 K HA -0.278 4.039 4.320 -0.004 0.000 0.209 97 K C 2.229 178.850 176.600 0.036 0.000 1.048 97 K CA 2.804 59.093 56.287 0.004 0.000 0.926 97 K CB -0.174 32.215 32.500 -0.186 0.000 0.713 97 K HN -0.305 8.022 8.250 0.131 0.002 0.444 98 F N -1.763 118.227 119.950 0.068 0.000 2.416 98 F HA -0.105 4.562 4.527 0.234 0.000 0.296 98 F C 1.468 177.385 175.800 0.196 0.000 1.099 98 F CA 3.232 61.315 58.000 0.138 0.000 1.427 98 F CB 0.599 39.609 39.000 0.016 0.000 1.079 98 F HN -0.608 7.810 8.300 0.381 0.110 0.536 99 E N -0.829 119.535 120.200 0.274 0.000 2.265 99 E HA -0.212 4.486 4.350 0.183 -0.239 0.196 99 E C 0.951 177.619 176.600 0.114 0.000 0.996 99 E CA 2.039 58.542 56.400 0.173 0.000 0.832 99 E CB -0.424 29.344 29.700 0.114 0.000 0.756 99 E HN 0.118 8.421 8.360 0.252 0.208 0.491 100 E N -3.126 117.114 120.200 0.067 0.000 2.204 100 E HA -0.257 4.045 4.350 -0.079 0.000 0.195 100 E C 1.435 177.921 176.600 -0.190 0.000 0.990 100 E CA 2.101 58.433 56.400 -0.113 0.000 0.821 100 E CB 0.236 29.778 29.700 -0.264 0.000 0.750 100 E HN -0.566 7.813 8.360 0.110 0.047 0.477 101 Y N -2.427 117.871 120.300 -0.003 0.000 2.230 101 Y HA -0.095 4.449 4.550 -0.009 0.000 0.294 101 Y C 0.809 176.726 175.900 0.028 0.000 1.120 101 Y CA 1.306 59.409 58.100 0.004 0.000 1.129 101 Y CB 1.422 39.883 38.460 0.002 0.000 1.040 101 Y HN -0.583 7.763 8.280 0.349 0.144 0.519 102 G N -4.623 104.315 108.800 0.230 0.000 2.682 102 G HA2 0.397 4.419 3.960 0.106 0.000 0.290 102 G HA3 0.397 4.584 3.960 0.143 -0.141 0.290 102 G C -3.344 171.629 174.900 0.123 0.000 1.425 102 G CA -1.334 43.852 45.100 0.144 0.000 0.807 102 G HN -0.759 7.706 8.290 0.292 0.000 0.482 103 P HA -0.038 4.421 4.420 0.065 0.000 0.264 103 P C -1.181 176.162 177.300 0.072 0.000 1.537 103 P CA -0.592 62.549 63.100 0.068 0.000 1.189 103 P CB -0.875 30.853 31.700 0.047 0.000 1.687 104 V N 2.602 122.569 119.914 0.089 0.000 2.928 104 V HA -0.406 3.768 4.120 0.089 0.000 0.307 104 V C 0.116 176.236 176.094 0.043 0.000 1.105 104 V CA 1.831 64.178 62.300 0.080 0.000 1.223 104 V CB 0.371 32.247 31.823 0.089 0.000 0.930 104 V HN -0.403 7.849 8.190 0.103 0.000 0.499 105 I N 4.742 125.330 120.570 0.031 0.000 2.726 105 I HA 0.026 4.180 4.170 -0.027 0.000 0.243 105 I C 0.091 176.193 176.117 -0.025 0.000 1.082 105 I CA 1.419 62.704 61.300 -0.025 0.000 1.447 105 I CB 1.164 39.093 38.000 -0.118 0.000 1.250 105 I HN 0.537 8.781 8.210 0.056 0.000 0.453 106 E N -1.679 118.528 120.200 0.012 0.000 2.287 106 E HA 0.268 4.622 4.350 0.007 0.000 0.274 106 E C -2.393 174.232 176.600 0.041 0.000 0.896 106 E CA -0.952 55.460 56.400 0.019 0.000 0.788 106 E CB 2.997 32.699 29.700 0.002 0.000 1.244 106 E HN -0.526 7.873 8.360 0.064 0.000 0.408 107 C N 5.274 124.584 119.300 0.016 0.000 2.382 107 C HA 0.620 5.235 4.460 -0.026 -0.170 0.327 107 C C -1.275 173.726 174.990 0.018 0.000 1.250 107 C CA -2.003 57.012 59.018 -0.005 0.000 1.707 107 C CB 1.765 29.494 27.740 -0.018 0.000 2.272 107 C HN 0.551 8.791 8.230 0.017 0.000 0.506 108 D N 8.228 128.648 120.400 0.032 0.000 2.863 108 D HA 0.315 4.971 4.640 0.027 0.000 0.245 108 D C -1.749 174.583 176.300 0.054 0.000 1.211 108 D CA -0.046 53.981 54.000 0.046 0.000 0.888 108 D CB 4.303 45.133 40.800 0.051 0.000 1.483 108 D HN 0.155 8.542 8.370 0.028 0.000 0.533 109 I N 3.314 123.895 120.570 0.019 0.000 2.499 109 I HA -0.069 4.089 4.170 -0.021 0.000 0.296 109 I C -0.833 175.236 176.117 -0.079 0.000 0.992 109 I CA 0.388 61.678 61.300 -0.016 0.000 1.297 109 I CB 1.125 39.125 38.000 -0.000 0.000 1.410 109 I HN 0.195 8.414 8.210 0.014 0.000 0.507 110 V N 3.346 123.140 119.914 -0.201 0.000 3.155 110 V HA 0.265 4.210 4.120 -0.291 0.000 0.313 110 V C -0.618 175.207 176.094 -0.449 0.000 1.162 110 V CA -3.175 58.864 62.300 -0.435 0.000 1.048 110 V CB 2.474 33.733 31.823 -0.939 0.000 1.092 110 V HN 0.496 8.572 8.190 -0.190 0.000 0.447 111 K N 0.791 120.901 120.400 -0.483 0.000 1.986 111 K HA -0.337 3.912 4.320 -0.118 0.000 0.230 111 K C -0.130 176.403 176.600 -0.111 0.000 1.048 111 K CA 3.370 59.535 56.287 -0.203 0.000 1.008 111 K CB 0.186 32.661 32.500 -0.041 0.000 0.737 111 K HN 0.295 8.213 8.250 -0.553 0.000 0.447 112 D N -9.835 110.571 120.400 0.011 0.000 2.479 112 D HA 0.089 4.770 4.640 0.070 0.000 0.218 112 D C -1.757 174.708 176.300 0.274 0.000 1.177 112 D CA -0.694 53.408 54.000 0.170 0.000 0.830 112 D CB 0.402 41.334 40.800 0.219 0.000 1.014 112 D HN -0.076 8.322 8.370 0.047 0.000 0.503 113 Y N -5.934 114.344 120.300 -0.037 0.000 2.805 113 Y HA 0.839 5.385 4.550 -0.155 -0.089 0.323 113 Y C -2.413 173.336 175.900 -0.252 0.000 1.279 113 Y CA -2.938 55.054 58.100 -0.180 0.000 1.103 113 Y CB 2.496 40.811 38.460 -0.241 0.000 1.324 113 Y HN -0.819 6.997 8.280 -0.496 0.166 0.498 114 A N -3.327 119.188 122.820 -0.509 0.000 2.493 114 A HA 0.518 4.826 4.320 -0.145 -0.074 0.300 114 A C -2.453 174.559 177.584 -0.955 0.000 1.152 114 A CA -0.589 51.192 52.037 -0.426 0.000 0.643 114 A CB 3.339 22.228 19.000 -0.186 0.000 1.316 114 A HN 0.626 8.195 8.150 -0.832 0.082 0.469 115 F N -3.776 116.048 119.950 -0.209 0.000 2.689 115 F HA 0.628 5.246 4.527 -0.228 -0.229 0.332 115 F C -1.282 174.376 175.800 -0.237 0.000 1.209 115 F CA -0.385 57.490 58.000 -0.207 0.000 1.028 115 F CB 4.114 43.036 39.000 -0.130 0.000 1.291 115 F HN 0.248 8.552 8.300 0.008 0.000 0.500 116 V N 2.951 122.720 119.914 -0.242 0.000 2.328 116 V HA 0.197 4.188 4.120 -0.214 0.000 0.278 116 V C -1.267 174.734 176.094 -0.155 0.000 1.021 116 V CA -0.647 61.444 62.300 -0.347 0.000 0.838 116 V CB 1.291 32.511 31.823 -1.005 0.000 0.999 116 V HN 0.976 8.880 8.190 -0.301 0.105 0.447 117 H N 10.635 129.645 119.070 -0.100 0.000 2.934 117 H HA 0.196 4.858 4.556 -0.029 -0.124 0.273 117 H C -1.048 174.258 175.328 -0.037 0.000 1.121 117 H CA -0.557 55.464 56.048 -0.045 0.000 1.451 117 H CB 0.957 30.706 29.762 -0.023 0.000 1.469 117 H HN 0.815 9.037 8.280 0.080 0.106 0.476 118 M N 5.651 125.358 119.600 0.179 0.000 2.371 118 M HA 0.162 4.710 4.480 0.114 0.000 0.301 118 M C 0.619 177.020 176.300 0.169 0.000 1.173 118 M CA -1.794 53.589 55.300 0.138 0.000 1.020 118 M CB 1.443 34.098 32.600 0.091 0.000 1.490 118 M HN 0.495 8.743 8.290 0.094 0.099 0.485 119 E N 2.110 122.372 120.200 0.104 0.000 2.134 119 E HA 0.033 4.433 4.350 0.083 0.000 0.194 119 E C -0.356 176.285 176.600 0.069 0.000 0.937 119 E CA 1.717 58.163 56.400 0.077 0.000 0.874 119 E CB 1.178 30.906 29.700 0.047 0.000 0.853 119 E HN 0.620 9.037 8.360 0.094 0.000 0.471 120 R N -1.112 119.426 120.500 0.064 0.000 2.346 120 R HA 0.250 4.619 4.340 0.048 0.000 0.311 120 R C 0.392 176.725 176.300 0.055 0.000 0.983 120 R CA -1.525 54.608 56.100 0.054 0.000 0.880 120 R CB 1.492 31.822 30.300 0.049 0.000 1.100 120 R HN 0.068 8.380 8.270 0.069 0.000 0.453 121 A N 7.447 130.293 122.820 0.044 0.000 1.865 121 A HA -0.342 4.000 4.320 0.037 0.000 0.217 121 A C 1.735 179.342 177.584 0.038 0.000 1.191 121 A CA 3.465 55.524 52.037 0.037 0.000 0.623 121 A CB -0.816 18.200 19.000 0.028 0.000 0.826 121 A HN 0.873 9.047 8.150 0.040 0.000 0.444 122 E N -2.886 117.338 120.200 0.039 0.000 2.169 122 E HA -0.406 3.964 4.350 0.035 0.000 0.202 122 E C 2.533 179.168 176.600 0.058 0.000 1.016 122 E CA 3.259 59.684 56.400 0.042 0.000 0.817 122 E CB -0.702 29.023 29.700 0.041 0.000 0.736 122 E HN 0.607 8.989 8.360 0.036 0.000 0.462 123 D N -1.210 119.233 120.400 0.071 0.000 2.162 123 D HA -0.041 4.681 4.640 0.136 0.000 0.205 123 D C 1.629 177.970 176.300 0.070 0.000 0.964 123 D CA 2.433 56.496 54.000 0.105 0.000 0.847 123 D CB 0.091 40.964 40.800 0.123 0.000 0.988 123 D HN -0.636 7.641 8.370 0.065 0.131 0.480 124 A N 0.896 123.749 122.820 0.055 0.000 1.865 124 A HA -0.227 4.129 4.320 0.060 0.000 0.217 124 A C 2.186 179.766 177.584 -0.008 0.000 1.191 124 A CA 3.269 55.327 52.037 0.036 0.000 0.623 124 A CB -0.536 18.486 19.000 0.037 0.000 0.826 124 A HN -0.231 7.877 8.150 0.060 0.078 0.444 125 V N -2.146 117.767 119.914 -0.002 0.000 2.324 125 V HA -0.636 3.474 4.120 -0.017 0.000 0.250 125 V C 2.044 178.108 176.094 -0.050 0.000 1.060 125 V CA 4.579 66.869 62.300 -0.016 0.000 1.042 125 V CB -0.282 31.541 31.823 0.000 0.000 0.650 125 V HN 0.380 8.472 8.190 0.015 0.107 0.450 126 E N -0.964 119.212 120.200 -0.039 0.000 2.028 126 E HA -0.388 3.956 4.350 -0.009 0.000 0.191 126 E C 2.157 178.547 176.600 -0.350 0.000 0.988 126 E CA 2.971 59.346 56.400 -0.040 0.000 0.799 126 E CB -0.210 29.572 29.700 0.137 0.000 0.755 126 E HN -0.826 7.528 8.360 -0.002 0.005 0.447 127 A N -1.401 121.009 122.820 -0.684 0.000 2.054 127 A HA -0.337 1.779 4.320 -3.675 0.000 0.223 127 A C 2.247 179.354 177.584 -0.794 0.000 1.169 127 A CA 3.081 54.247 52.037 -1.451 0.000 0.655 127 A CB -0.619 18.025 19.000 -0.593 0.000 0.812 127 A HN 0.303 8.142 8.150 -0.338 0.107 0.462 128 I N -1.285 119.082 120.570 -0.339 0.000 2.260 128 I HA -0.546 3.534 4.170 -0.149 0.000 0.237 128 I C 1.196 177.218 176.117 -0.157 0.000 1.075 128 I CA 3.625 64.823 61.300 -0.171 0.000 1.376 128 I CB 0.050 38.012 38.000 -0.063 0.000 1.107 128 I HN -0.678 7.224 8.210 -0.260 0.151 0.420 129 R N -1.123 119.310 120.500 -0.113 0.000 2.226 129 R HA -0.413 3.894 4.340 -0.056 0.000 0.246 129 R C 1.918 178.188 176.300 -0.051 0.000 1.161 129 R CA 2.800 58.862 56.100 -0.063 0.000 0.997 129 R CB -0.111 30.171 30.300 -0.030 0.000 0.870 129 R HN -0.485 7.722 8.270 -0.106 0.000 0.465 130 G N -2.599 106.153 108.800 -0.080 0.000 2.556 130 G HA2 -0.054 3.930 3.960 0.040 0.000 0.209 130 G HA3 -0.054 4.017 3.960 0.185 0.000 0.209 130 G C 0.247 175.116 174.900 -0.052 0.000 1.159 130 G CA 0.722 45.834 45.100 0.019 0.000 0.828 130 G HN -0.131 7.984 8.290 -0.188 0.063 0.553 131 L N 0.267 121.362 121.223 -0.213 0.000 2.599 131 L HA 0.007 4.244 4.340 -0.172 0.000 0.230 131 L C -0.302 176.481 176.870 -0.145 0.000 1.141 131 L CA -0.275 54.415 54.840 -0.249 0.000 0.877 131 L CB 0.103 41.818 42.059 -0.573 0.000 1.009 131 L HN -0.439 7.456 8.230 -0.369 0.114 0.447 132 D N -0.193 120.140 120.400 -0.112 0.000 2.358 132 D HA -0.140 4.463 4.640 -0.062 0.000 0.258 132 D C -0.302 175.948 176.300 -0.084 0.000 1.223 132 D CA 1.439 55.389 54.000 -0.083 0.000 0.886 132 D CB 0.558 41.308 40.800 -0.083 0.000 1.120 132 D HN -0.133 8.016 8.370 -0.122 0.148 0.482 133 N N 3.133 121.780 118.700 -0.088 0.000 2.756 133 N HA -0.376 4.389 4.740 -0.066 -0.065 0.248 133 N C -1.462 174.040 175.510 -0.012 0.000 1.062 133 N CA 1.613 54.612 53.050 -0.085 0.000 0.696 133 N CB -1.038 37.360 38.487 -0.149 0.000 0.946 133 N HN 0.041 8.382 8.380 -0.065 0.000 0.548 134 T N -3.305 111.262 114.554 0.021 0.000 2.786 134 T HA 0.244 4.611 4.350 0.030 0.000 0.283 134 T C -0.727 174.036 174.700 0.105 0.000 0.992 134 T CA -1.700 60.424 62.100 0.039 0.000 0.954 134 T CB 1.565 70.434 68.868 0.003 0.000 0.934 134 T HN -0.715 7.543 8.240 0.029 0.000 0.440 135 E N 7.344 127.604 120.200 0.100 0.000 2.481 135 E HA -0.276 4.236 4.350 0.125 -0.087 0.240 135 E C -1.371 175.349 176.600 0.201 0.000 1.193 135 E CA 0.766 57.239 56.400 0.123 0.000 0.955 135 E CB -0.239 29.507 29.700 0.077 0.000 1.006 135 E HN 0.633 9.035 8.360 0.070 0.000 0.483 136 F N 8.954 128.924 119.950 0.032 0.000 2.436 136 F HA 0.262 4.803 4.527 0.025 0.000 0.340 136 F C -1.051 174.767 175.800 0.031 0.000 1.113 136 F CA -1.133 56.886 58.000 0.032 0.000 1.022 136 F CB 2.348 41.375 39.000 0.044 0.000 1.128 136 F HN 0.421 8.793 8.300 0.278 0.094 0.466 137 Q N 3.253 122.748 119.800 -0.508 0.000 2.480 137 Q HA -0.440 3.664 4.340 -0.394 0.000 0.265 137 Q C 0.034 175.922 176.000 -0.186 0.000 1.072 137 Q CA 1.454 56.979 55.803 -0.463 0.000 1.018 137 Q CB -1.981 26.364 28.738 -0.656 0.000 1.433 137 Q HN 0.887 8.925 8.270 -0.387 0.000 0.513 138 G N -4.928 103.822 108.800 -0.083 0.000 2.345 138 G HA2 -0.398 3.554 3.960 -0.015 0.000 0.218 138 G HA3 -0.398 3.536 3.960 -0.044 0.000 0.218 138 G C -1.426 173.476 174.900 0.003 0.000 1.058 138 G CA 0.019 45.100 45.100 -0.032 0.000 0.632 138 G HN 0.365 8.584 8.290 -0.055 0.038 0.508 139 K N 1.667 122.073 120.400 0.009 0.000 2.164 139 K HA 0.280 4.628 4.320 0.046 0.000 0.258 139 K C -1.318 175.346 176.600 0.106 0.000 0.951 139 K CA -1.798 54.518 56.287 0.048 0.000 0.844 139 K CB 1.763 34.284 32.500 0.035 0.000 1.099 139 K HN -0.300 7.847 8.250 -0.027 0.087 0.435 140 R N 4.362 124.933 120.500 0.118 0.000 2.438 140 R HA -0.083 4.469 4.340 0.169 -0.112 0.287 140 R C -0.548 175.879 176.300 0.213 0.000 1.077 140 R CA 0.359 56.554 56.100 0.160 0.000 1.034 140 R CB 0.634 31.016 30.300 0.138 0.000 0.993 140 R HN 0.299 8.627 8.270 0.096 0.000 0.459 141 M N 4.578 124.323 119.600 0.242 0.000 2.528 141 M HA 0.362 5.080 4.480 0.237 -0.096 0.321 141 M C -1.207 175.294 176.300 0.335 0.000 1.153 141 M CA -1.807 53.652 55.300 0.265 0.000 0.951 141 M CB 2.835 35.577 32.600 0.236 0.000 1.705 141 M HN -0.338 8.081 8.290 0.216 0.000 0.451 142 H N 1.928 121.042 119.070 0.075 0.000 2.594 142 H HA 0.189 4.766 4.556 0.035 0.000 0.304 142 H C -1.028 174.345 175.328 0.074 0.000 1.068 142 H CA -1.038 55.042 56.048 0.053 0.000 1.308 142 H CB 1.288 31.072 29.762 0.035 0.000 1.409 142 H HN -0.196 8.268 8.280 0.307 0.000 0.460 143 V N 5.725 125.723 119.914 0.141 0.000 2.398 143 V HA 0.571 5.044 4.120 0.172 -0.250 0.286 143 V C -0.804 175.335 176.094 0.074 0.000 1.026 143 V CA -2.681 59.695 62.300 0.128 0.000 0.868 143 V CB 0.923 32.817 31.823 0.118 0.000 0.982 143 V HN 0.291 8.524 8.190 0.072 0.000 0.443 144 Q N 2.440 122.287 119.800 0.079 0.000 2.707 144 Q HA 0.263 4.613 4.340 0.017 0.000 0.307 144 Q C -2.397 173.624 176.000 0.036 0.000 0.934 144 Q CA -2.465 53.356 55.803 0.031 0.000 0.753 144 Q CB 2.692 31.429 28.738 -0.001 0.000 1.478 144 Q HN 0.649 8.989 8.270 0.117 0.000 0.458 145 L N 1.697 122.928 121.223 0.013 0.000 2.500 145 L HA -0.077 4.275 4.340 0.020 0.000 0.272 145 L C 1.123 178.012 176.870 0.033 0.000 1.149 145 L CA 0.664 55.515 54.840 0.017 0.000 0.897 145 L CB -1.579 40.482 42.059 0.004 0.000 1.178 145 L HN 0.404 8.634 8.230 0.001 0.000 0.473 146 S N 4.948 120.690 115.700 0.070 0.000 2.359 146 S HA -0.240 4.361 4.470 0.218 0.000 0.222 146 S C 0.102 174.753 174.600 0.085 0.000 1.038 146 S CA 3.155 61.442 58.200 0.145 0.000 1.051 146 S CB 0.489 63.798 63.200 0.181 0.000 0.944 146 S HN 0.285 8.627 8.310 0.052 0.000 0.433 147 T N 1.698 116.275 114.554 0.039 0.000 2.795 147 T HA 0.009 4.374 4.350 0.026 0.000 0.282 147 T C -0.884 173.820 174.700 0.006 0.000 0.980 147 T CA -0.498 61.613 62.100 0.019 0.000 1.012 147 T CB 0.455 69.326 68.868 0.005 0.000 0.936 147 T HN -0.049 8.206 8.240 0.025 0.000 0.457 148 S N 4.637 120.338 115.700 0.001 0.000 2.489 148 S HA 0.013 4.481 4.470 -0.005 0.000 0.277 148 S C -0.613 173.986 174.600 -0.003 0.000 1.230 148 S CA -0.175 58.023 58.200 -0.004 0.000 1.053 148 S CB 0.750 63.944 63.200 -0.009 0.000 0.955 148 S HN 0.308 8.620 8.310 0.003 0.000 0.488 149 R N 7.692 128.190 120.500 -0.002 0.000 2.310 149 R HA 0.217 4.557 4.340 -0.001 0.000 0.324 149 R C -0.615 175.684 176.300 -0.002 0.000 0.955 149 R CA -0.123 55.977 56.100 -0.001 0.000 0.830 149 R CB 0.332 30.633 30.300 0.001 0.000 1.154 149 R HN 0.462 8.730 8.270 -0.003 0.000 0.458 150 L N 4.107 125.329 121.223 -0.002 0.000 2.349 150 L HA 0.103 4.441 4.340 -0.003 0.000 0.200 150 L C 0.182 177.052 176.870 -0.001 0.000 1.064 150 L CA 0.196 55.035 54.840 -0.002 0.000 0.821 150 L CB 0.431 42.488 42.059 -0.003 0.000 1.027 150 L HN 0.455 8.684 8.230 -0.002 0.000 0.476 151 R N 0.181 120.681 120.500 -0.001 0.000 2.294 151 R HA 0.184 4.525 4.340 0.000 0.000 0.319 151 R C -0.776 175.525 176.300 0.001 0.000 0.984 151 R CA -0.682 55.418 56.100 0.000 0.000 0.861 151 R CB 0.914 31.215 30.300 0.000 0.000 1.104 151 R HN -0.223 8.047 8.270 -0.001 0.000 0.451 152 T N 4.120 118.675 114.554 0.002 0.000 2.913 152 T HA 0.075 4.427 4.350 0.003 0.000 0.287 152 T C -1.092 173.610 174.700 0.003 0.000 1.008 152 T CA -0.653 61.449 62.100 0.003 0.000 1.067 152 T CB 1.148 70.018 68.868 0.003 0.000 0.996 152 T HN 0.283 8.524 8.240 0.001 0.000 0.513 153 A N 5.450 128.273 122.820 0.004 0.000 2.398 153 A HA 0.328 4.650 4.320 0.004 0.000 0.301 153 A C -0.357 177.230 177.584 0.005 0.000 1.041 153 A CA -0.500 51.540 52.037 0.004 0.000 0.711 153 A CB 2.170 21.172 19.000 0.004 0.000 1.240 153 A HN 0.042 8.195 8.150 0.005 0.000 0.420 154 S N 4.134 119.837 115.700 0.005 0.000 2.325 154 S HA -0.148 4.325 4.470 0.006 0.000 0.214 154 S C 0.893 175.496 174.600 0.005 0.000 1.031 154 S CA 0.618 58.821 58.200 0.005 0.000 0.972 154 S CB 0.332 63.535 63.200 0.004 0.000 0.908 154 S HN 0.443 8.756 8.310 0.004 0.000 0.453 155 G N 2.246 111.049 108.800 0.005 0.000 2.403 155 G HA2 -0.021 3.942 3.960 0.005 0.000 0.393 155 G HA3 -0.021 3.942 3.960 0.005 0.000 0.393 155 G C -2.496 172.406 174.900 0.004 0.000 1.106 155 G CA -0.890 44.212 45.100 0.005 0.000 1.305 155 G HN -0.368 7.925 8.290 0.004 0.000 0.628 156 P HA 0.267 4.689 4.420 0.003 0.000 0.273 156 P C -0.363 176.939 177.300 0.003 0.000 1.250 156 P CA -0.914 62.188 63.100 0.003 0.000 0.793 156 P CB 0.963 32.665 31.700 0.003 0.000 1.011 157 S N -1.181 114.520 115.700 0.003 0.000 2.587 157 S HA -0.029 4.442 4.470 0.003 0.000 0.260 157 S C -0.377 174.224 174.600 0.002 0.000 1.353 157 S CA 0.800 59.001 58.200 0.002 0.000 0.995 157 S CB 0.535 63.736 63.200 0.002 0.000 0.912 157 S HN -0.017 8.294 8.310 0.002 0.000 0.568 158 S N 0.960 116.661 115.700 0.002 0.000 3.019 158 S HA 0.089 4.560 4.470 0.002 0.000 0.258 158 S C -0.155 174.446 174.600 0.002 0.000 1.082 158 S CA 0.188 58.389 58.200 0.002 0.000 0.836 158 S CB 0.533 63.735 63.200 0.002 0.000 0.834 158 S HN 0.367 8.678 8.310 0.002 0.000 0.457 159 G N 0.000 108.801 108.800 0.001 0.000 5.446 159 G HA2 0.000 nan 3.960 nan 0.000 0.244 159 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 159 G CA 0.000 45.101 45.100 0.001 0.000 0.502 159 G HN 0.000 8.291 8.290 0.002 0.000 0.925