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 2cp2_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGAAE VGDDFLGDFV VGERVWVNGV KPGVVQYLGE TQFAPGQWAG DATA SEQUENCE VVLDDPVGKN DGAVGGVRYF ECPALQGIFT RPSKLTRQPS GPSSG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.950 3.960 -0.017 0.000 0.244 1 G C 0.000 174.888 174.900 -0.019 0.000 0.946 1 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 2 S N 1.024 116.712 115.700 -0.020 0.000 2.348 2 S HA 0.008 4.467 4.470 -0.019 0.000 0.221 2 S C 0.557 175.142 174.600 -0.026 0.000 1.033 2 S CA 0.946 59.133 58.200 -0.021 0.000 1.010 2 S CB 0.249 63.436 63.200 -0.022 0.000 0.891 2 S HN -0.047 8.251 8.310 -0.020 0.000 0.442 3 S N 1.631 117.313 115.700 -0.030 0.000 2.671 3 S HA -0.185 4.263 4.470 -0.037 0.000 0.331 3 S C -0.579 174.001 174.600 -0.034 0.000 1.182 3 S CA 0.717 58.895 58.200 -0.036 0.000 1.276 3 S CB -0.792 62.383 63.200 -0.041 0.000 1.360 3 S HN -0.247 8.046 8.310 -0.029 0.000 0.563 4 G N 3.597 112.378 108.800 -0.031 0.000 4.529 4 G HA2 -0.027 3.916 3.960 -0.029 0.000 0.230 4 G HA3 -0.027 3.919 3.960 -0.024 0.000 0.230 4 G C -1.113 173.774 174.900 -0.021 0.000 3.287 4 G CA -0.146 44.938 45.100 -0.026 0.000 0.646 4 G HN -0.437 7.834 8.290 -0.031 0.000 0.205 5 S N -0.455 115.230 115.700 -0.024 0.000 2.640 5 S HA 0.233 4.692 4.470 -0.019 0.000 0.262 5 S C -0.285 174.310 174.600 -0.008 0.000 1.232 5 S CA -0.323 57.864 58.200 -0.022 0.000 0.988 5 S CB 1.053 64.229 63.200 -0.040 0.000 1.034 5 S HN -0.268 8.024 8.310 -0.030 0.000 0.569 6 S N -1.447 114.251 115.700 -0.002 0.000 2.542 6 S HA 0.274 4.763 4.470 0.032 0.000 0.293 6 S C -0.320 174.305 174.600 0.042 0.000 1.089 6 S CA -0.534 57.680 58.200 0.023 0.000 0.961 6 S CB 1.372 64.585 63.200 0.022 0.000 1.062 6 S HN -0.043 8.260 8.310 -0.011 0.000 0.483 7 G N 3.546 112.410 108.800 0.107 0.000 4.232 7 G HA2 0.269 4.305 3.960 0.126 0.000 0.304 7 G HA3 0.269 4.535 3.960 0.434 -0.046 0.304 7 G C -2.384 172.619 174.900 0.172 0.000 1.295 7 G CA -0.825 44.399 45.100 0.208 0.000 1.398 7 G HN 0.323 8.675 8.290 0.102 0.000 0.571 8 A N 0.327 123.214 122.820 0.112 0.000 2.256 8 A HA 0.157 4.538 4.320 0.103 0.000 0.318 8 A C -0.037 177.615 177.584 0.113 0.000 1.103 8 A CA -0.839 51.257 52.037 0.099 0.000 0.860 8 A CB 0.779 19.817 19.000 0.063 0.000 1.182 8 A HN -0.563 7.589 8.150 0.084 0.048 0.501 9 A N -1.139 121.742 122.820 0.102 0.000 2.832 9 A HA -0.214 4.158 4.320 0.086 0.000 0.280 9 A C -1.269 176.402 177.584 0.145 0.000 1.464 9 A CA 1.274 53.372 52.037 0.101 0.000 0.804 9 A CB -1.145 17.902 19.000 0.079 0.000 1.020 9 A HN 0.414 8.617 8.150 0.088 0.000 0.563 10 E N -3.024 117.294 120.200 0.198 0.000 2.347 10 E HA 0.150 4.644 4.350 0.240 0.000 0.285 10 E C -2.054 174.756 176.600 0.350 0.000 0.925 10 E CA -0.454 56.129 56.400 0.306 0.000 0.779 10 E CB 3.492 33.468 29.700 0.460 0.000 1.233 10 E HN -0.222 8.221 8.360 0.179 0.023 0.414 11 V N 0.326 120.405 119.914 0.275 0.000 2.841 11 V HA 0.417 4.735 4.120 0.330 0.000 0.310 11 V C -1.594 174.491 176.094 -0.015 0.000 1.090 11 V CA -1.849 60.574 62.300 0.206 0.000 0.930 11 V CB 3.280 35.162 31.823 0.099 0.000 1.014 11 V HN 0.107 8.414 8.190 0.195 0.000 0.425 12 G N 0.934 109.671 108.800 -0.104 0.000 2.588 12 G HA2 0.080 3.457 3.960 -0.971 0.000 0.281 12 G HA3 0.080 3.665 3.960 -0.703 -0.047 0.281 12 G C -1.043 173.708 174.900 -0.248 0.000 1.236 12 G CA -1.300 43.458 45.100 -0.570 0.000 0.969 12 G HN -0.220 8.182 8.290 0.187 0.000 0.504 13 D N -2.195 118.066 120.400 -0.232 0.000 2.425 13 D HA 0.116 4.714 4.640 -0.070 0.000 0.274 13 D C 0.366 176.651 176.300 -0.024 0.000 1.242 13 D CA 0.303 54.251 54.000 -0.086 0.000 1.060 13 D CB 2.457 43.230 40.800 -0.045 0.000 1.112 13 D HN -0.526 7.647 8.370 -0.329 0.000 0.561 14 D N -1.450 118.970 120.400 0.033 0.000 2.525 14 D HA 0.081 4.730 4.640 0.016 0.000 0.248 14 D C -0.416 175.925 176.300 0.068 0.000 1.000 14 D CA 1.468 55.495 54.000 0.046 0.000 0.923 14 D CB 0.994 41.831 40.800 0.062 0.000 1.101 14 D HN 0.255 8.657 8.370 0.053 0.000 0.493 15 F N 0.711 120.658 119.950 -0.006 0.000 2.408 15 F HA 0.122 4.653 4.527 0.006 0.000 0.344 15 F C -1.119 174.694 175.800 0.021 0.000 1.112 15 F CA -0.161 57.842 58.000 0.005 0.000 1.096 15 F CB 1.616 40.617 39.000 0.002 0.000 1.129 15 F HN -0.917 7.695 8.300 0.239 -0.169 0.486 16 L N 6.963 128.196 121.223 0.017 0.000 2.278 16 L HA 0.103 4.547 4.340 0.173 0.000 0.287 16 L C -0.345 176.711 176.870 0.311 0.000 1.072 16 L CA -0.828 54.092 54.840 0.133 0.000 0.819 16 L CB 1.237 43.295 42.059 -0.001 0.000 1.176 16 L HN 0.242 8.195 8.230 -0.462 0.000 0.435 17 G N 2.887 111.910 108.800 0.371 0.000 2.630 17 G HA2 -0.185 3.885 3.960 0.183 0.000 0.236 17 G HA3 -0.185 4.055 3.960 0.468 0.000 0.236 17 G C -0.733 174.146 174.900 -0.035 0.000 1.248 17 G CA -0.628 44.619 45.100 0.246 0.000 0.844 17 G HN 0.076 8.597 8.290 0.385 0.000 0.588 18 D N 1.905 122.073 120.400 -0.386 0.000 2.671 18 D HA -0.118 4.455 4.640 -0.112 0.000 0.228 18 D C -1.568 174.426 176.300 -0.510 0.000 1.102 18 D CA 0.473 54.279 54.000 -0.323 0.000 1.044 18 D CB -1.074 39.582 40.800 -0.241 0.000 1.113 18 D HN 0.170 8.283 8.370 -0.429 0.000 0.480 19 F N 2.638 122.620 119.950 0.054 0.000 2.449 19 F HA 0.225 4.933 4.527 0.043 -0.155 0.342 19 F C 0.099 175.916 175.800 0.028 0.000 1.127 19 F CA -2.002 56.023 58.000 0.042 0.000 0.975 19 F CB 1.783 40.811 39.000 0.047 0.000 1.146 19 F HN -0.134 8.160 8.300 0.086 0.058 0.444 20 V N 1.000 121.015 119.914 0.169 0.000 3.336 20 V HA 0.250 4.418 4.120 0.080 0.000 0.304 20 V C -0.918 175.230 176.094 0.089 0.000 1.073 20 V CA -2.193 60.166 62.300 0.098 0.000 1.074 20 V CB 0.706 32.566 31.823 0.061 0.000 1.161 20 V HN 0.767 9.348 8.190 0.164 -0.294 0.460 21 V N 0.549 120.494 119.914 0.053 0.000 2.372 21 V HA -0.104 4.130 4.120 0.028 -0.097 0.261 21 V C 0.555 176.663 176.094 0.022 0.000 1.055 21 V CA 0.196 62.516 62.300 0.033 0.000 0.930 21 V CB -0.525 31.316 31.823 0.030 0.000 1.031 21 V HN 0.024 8.241 8.190 0.045 0.000 0.479 22 G N 7.949 116.753 108.800 0.006 0.000 2.189 22 G HA2 -0.178 3.769 3.960 -0.022 0.000 0.113 22 G HA3 -0.178 3.787 3.960 0.008 0.000 0.113 22 G C -1.643 173.262 174.900 0.009 0.000 1.038 22 G CA -0.157 44.943 45.100 -0.001 0.000 0.704 22 G HN -0.001 8.287 8.290 -0.004 0.000 0.490 23 E N -2.187 118.023 120.200 0.017 0.000 2.339 23 E HA 0.321 4.694 4.350 0.039 0.000 0.262 23 E C -1.785 174.821 176.600 0.010 0.000 0.934 23 E CA -2.614 53.812 56.400 0.042 0.000 0.802 23 E CB 2.275 32.036 29.700 0.103 0.000 1.275 23 E HN -0.169 8.197 8.360 0.010 0.000 0.427 24 R N 0.449 120.969 120.500 0.032 0.000 2.229 24 R HA 0.431 4.890 4.340 -0.131 -0.198 0.332 24 R C -0.477 175.854 176.300 0.052 0.000 0.989 24 R CA -0.889 55.183 56.100 -0.047 0.000 0.842 24 R CB 0.155 30.407 30.300 -0.079 0.000 1.119 24 R HN 0.369 8.686 8.270 0.078 0.000 0.456 25 V N -3.852 116.029 119.914 -0.055 0.000 2.735 25 V HA 0.842 5.367 4.120 0.413 -0.157 0.310 25 V C -1.297 174.798 176.094 0.002 0.000 1.061 25 V CA -3.348 59.017 62.300 0.108 0.000 0.913 25 V CB 3.337 35.125 31.823 -0.057 0.000 1.005 25 V HN 0.518 8.658 8.190 -0.168 -0.050 0.428 26 W N 3.552 124.827 121.300 -0.041 0.000 2.358 26 W HA 0.128 4.889 4.660 -0.037 -0.123 0.307 26 W C 0.097 176.583 176.519 -0.056 0.000 1.203 26 W CA -0.701 56.622 57.345 -0.037 0.000 1.279 26 W CB 1.129 30.581 29.460 -0.012 0.000 1.264 26 W HN 0.925 9.437 8.180 0.752 0.119 0.474 27 V N 6.299 126.243 119.914 0.049 0.000 2.405 27 V HA -0.231 3.890 4.120 0.002 0.000 0.264 27 V C 0.155 176.285 176.094 0.059 0.000 1.048 27 V CA -0.466 61.845 62.300 0.019 0.000 0.966 27 V CB -1.519 30.287 31.823 -0.028 0.000 1.015 27 V HN -0.134 8.028 8.190 -0.047 0.000 0.477 28 N N 6.384 125.120 118.700 0.060 0.000 2.725 28 N HA -0.357 4.412 4.740 0.048 0.000 0.249 28 N C -0.480 175.082 175.510 0.086 0.000 1.103 28 N CA 1.619 54.704 53.050 0.059 0.000 0.707 28 N CB -1.356 37.158 38.487 0.044 0.000 1.043 28 N HN 0.412 8.820 8.380 0.046 0.000 0.553 29 G N -5.715 103.168 108.800 0.138 0.000 2.305 29 G HA2 -0.389 3.707 3.960 0.226 0.000 0.287 29 G HA3 -0.389 3.628 3.960 0.095 0.000 0.287 29 G C -0.734 174.281 174.900 0.192 0.000 1.036 29 G CA 1.258 46.458 45.100 0.166 0.000 0.887 29 G HN -0.447 7.914 8.290 0.160 0.025 0.505 30 V N -2.266 117.765 119.914 0.195 0.000 2.635 30 V HA -0.055 4.139 4.120 0.122 0.000 0.233 30 V C -0.655 175.528 176.094 0.147 0.000 1.097 30 V CA 1.573 63.953 62.300 0.134 0.000 1.134 30 V CB 1.365 33.222 31.823 0.058 0.000 0.841 30 V HN -0.566 7.616 8.190 0.184 0.119 0.496 31 K N -3.510 116.893 120.400 0.005 0.000 2.551 31 K HA 0.427 4.635 4.320 -0.187 0.000 0.269 31 K C -3.136 173.053 176.600 -0.684 0.000 0.949 31 K CA -2.812 53.325 56.287 -0.250 0.000 0.849 31 K CB 2.545 34.948 32.500 -0.162 0.000 1.411 31 K HN -0.418 7.826 8.250 -0.010 0.000 0.432 32 P HA 0.067 3.707 4.420 -1.439 -0.083 0.275 32 P C -1.075 175.856 177.300 -0.616 0.000 1.227 32 P CA -0.633 61.653 63.100 -1.357 0.000 0.781 32 P CB 0.529 31.200 31.700 -1.714 0.000 0.906 33 G N -0.157 108.379 108.800 -0.440 0.000 2.620 33 G HA2 0.347 4.211 3.960 -0.268 0.000 0.301 33 G HA3 0.347 4.156 3.960 -0.251 0.000 0.301 33 G C -1.842 172.919 174.900 -0.231 0.000 1.347 33 G CA -0.549 44.380 45.100 -0.286 0.000 0.971 33 G HN 0.443 8.426 8.290 -0.439 0.044 0.488 34 V N 4.319 124.110 119.914 -0.204 0.000 2.408 34 V HA 0.460 4.756 4.120 -0.137 -0.257 0.267 34 V C 0.314 176.280 176.094 -0.214 0.000 1.047 34 V CA -1.181 61.016 62.300 -0.171 0.000 0.937 34 V CB -0.110 31.628 31.823 -0.142 0.000 0.999 34 V HN 0.784 8.769 8.190 -0.202 0.084 0.472 35 V N 9.456 129.273 119.914 -0.162 0.000 2.521 35 V HA -0.007 4.139 4.120 -0.245 -0.173 0.286 35 V C -0.048 175.946 176.094 -0.166 0.000 1.034 35 V CA 0.194 62.392 62.300 -0.170 0.000 1.045 35 V CB -0.993 30.788 31.823 -0.070 0.000 0.974 35 V HN 0.065 8.189 8.190 -0.110 0.000 0.480 36 Q N 6.148 125.786 119.800 -0.270 0.000 2.477 36 Q HA 0.156 4.451 4.340 -0.074 0.000 0.252 36 Q C -0.865 175.193 176.000 0.097 0.000 0.869 36 Q CA 0.378 56.081 55.803 -0.167 0.000 0.969 36 Q CB 2.348 30.833 28.738 -0.421 0.000 1.144 36 Q HN -0.073 7.956 8.270 -0.401 0.000 0.577 37 Y N -1.333 118.933 120.300 -0.056 0.000 2.429 37 Y HA 0.049 4.715 4.550 0.192 0.000 0.342 37 Y C -2.156 173.854 175.900 0.183 0.000 1.004 37 Y CA 0.044 58.258 58.100 0.191 0.000 1.075 37 Y CB 2.535 41.281 38.460 0.477 0.000 1.214 37 Y HN -0.816 7.433 8.280 -0.052 0.000 0.455 38 L N 3.164 124.346 121.223 -0.069 0.000 2.505 38 L HA 0.239 4.674 4.340 0.159 0.000 0.266 38 L C -0.748 176.093 176.870 -0.049 0.000 0.954 38 L CA -0.372 54.484 54.840 0.028 0.000 0.852 38 L CB 3.242 45.325 42.059 0.041 0.000 1.282 38 L HN 0.147 8.105 8.230 -0.452 0.000 0.403 39 G N 3.452 112.301 108.800 0.080 0.000 2.292 39 G HA2 0.001 3.988 3.960 0.045 0.000 0.194 39 G HA3 0.001 3.959 3.960 -0.003 0.000 0.194 39 G C -2.517 172.471 174.900 0.147 0.000 1.329 39 G CA 0.034 45.171 45.100 0.062 0.000 1.100 39 G HN 0.553 8.945 8.290 0.171 0.000 0.470 40 E N 2.321 122.595 120.200 0.123 0.000 2.174 40 E HA 0.490 5.077 4.350 0.178 -0.130 0.282 40 E C 0.363 177.024 176.600 0.101 0.000 0.992 40 E CA -1.118 55.356 56.400 0.124 0.000 0.803 40 E CB 1.035 30.777 29.700 0.071 0.000 1.090 40 E HN 0.090 8.502 8.360 0.086 0.000 0.396 41 T N 2.853 117.353 114.554 -0.091 0.000 2.771 41 T HA 0.092 4.451 4.350 0.014 0.000 0.290 41 T C 0.017 174.556 174.700 -0.269 0.000 1.005 41 T CA -0.903 60.987 62.100 -0.351 0.000 0.944 41 T CB 1.050 69.090 68.868 -1.380 0.000 1.147 41 T HN 0.386 8.596 8.240 -0.049 0.000 0.534 42 Q N -1.346 118.345 119.800 -0.182 0.000 2.431 42 Q HA 0.144 4.410 4.340 -0.124 0.000 0.244 42 Q C 2.082 177.969 176.000 -0.188 0.000 0.880 42 Q CA 0.921 56.650 55.803 -0.122 0.000 0.954 42 Q CB 1.473 30.188 28.738 -0.039 0.000 1.105 42 Q HN 0.070 8.340 8.270 0.001 0.000 0.558 43 F N -1.919 117.928 119.950 -0.171 0.000 2.234 43 F HA -0.222 4.229 4.527 -0.127 0.000 0.299 43 F C -1.132 174.546 175.800 -0.204 0.000 1.087 43 F CA 1.040 58.920 58.000 -0.200 0.000 1.340 43 F CB 0.055 38.893 39.000 -0.271 0.000 1.031 43 F HN -0.818 7.378 8.300 -0.173 0.000 0.500 44 A N -3.285 118.904 122.820 -1.052 0.000 2.549 44 A HA 0.393 4.598 4.320 -0.190 0.000 0.297 44 A C -3.088 174.267 177.584 -0.381 0.000 1.061 44 A CA -2.793 48.925 52.037 -0.533 0.000 0.690 44 A CB 1.901 20.724 19.000 -0.295 0.000 1.287 44 A HN -0.698 6.324 8.150 -1.844 0.021 0.402 45 P HA 0.048 4.457 4.420 -0.019 0.000 0.302 45 P C -0.246 177.165 177.300 0.185 0.000 1.301 45 P CA -0.235 62.884 63.100 0.031 0.000 0.745 45 P CB 1.110 32.830 31.700 0.034 0.000 1.331 46 G N -4.868 104.000 108.800 0.114 0.000 2.860 46 G HA2 -0.350 3.633 3.960 0.039 0.000 0.553 46 G HA3 -0.350 3.775 3.960 0.047 -0.138 0.553 46 G C -1.014 173.955 174.900 0.115 0.000 1.439 46 G CA -0.280 44.868 45.100 0.080 0.000 0.879 46 G HN -0.098 8.233 8.290 0.067 0.000 0.545 47 Q N -0.318 119.479 119.800 -0.006 0.000 2.313 47 Q HA -0.167 4.229 4.340 0.094 0.000 0.266 47 Q C -0.341 175.603 176.000 -0.093 0.000 0.989 47 Q CA 0.509 56.320 55.803 0.014 0.000 0.890 47 Q CB 0.563 29.299 28.738 -0.004 0.000 1.200 47 Q HN 0.236 8.404 8.270 -0.044 0.076 0.396 48 W N 2.345 123.658 121.300 0.023 0.000 2.962 48 W HA 0.046 4.762 4.660 0.094 0.000 0.341 48 W C -2.355 174.252 176.519 0.146 0.000 1.155 48 W CA -0.746 56.642 57.345 0.072 0.000 1.165 48 W CB 4.924 34.371 29.460 -0.021 0.000 1.435 48 W HN 1.128 9.358 8.180 0.275 0.115 0.546 49 A N -0.344 122.773 122.820 0.495 0.000 2.499 49 A HA 0.663 5.271 4.320 0.331 -0.090 0.280 49 A C -1.445 176.374 177.584 0.392 0.000 1.135 49 A CA -0.886 51.357 52.037 0.343 0.000 0.744 49 A CB 2.463 21.534 19.000 0.119 0.000 1.213 49 A HN 0.738 9.257 8.150 0.614 0.000 0.434 50 G N 2.696 111.761 108.800 0.441 0.000 2.365 50 G HA2 0.306 4.054 3.960 -0.354 0.000 0.249 50 G HA3 0.306 4.297 3.960 0.052 0.000 0.249 50 G C -1.574 173.141 174.900 -0.309 0.000 1.288 50 G CA -0.120 44.964 45.100 -0.026 0.000 0.887 50 G HN 0.348 8.870 8.290 0.545 0.096 0.524 51 V N 4.550 124.204 119.914 -0.433 0.000 2.760 51 V HA 0.270 4.280 4.120 -0.394 -0.127 0.309 51 V C -1.570 174.281 176.094 -0.405 0.000 1.077 51 V CA -1.343 60.730 62.300 -0.378 0.000 0.910 51 V CB 3.917 35.606 31.823 -0.223 0.000 1.008 51 V HN 0.221 8.129 8.190 -0.470 0.000 0.424 52 V N 4.139 123.825 119.914 -0.380 0.000 2.398 52 V HA 0.232 4.406 4.120 -0.183 -0.164 0.286 52 V C -0.551 175.438 176.094 -0.175 0.000 1.026 52 V CA -1.433 60.717 62.300 -0.251 0.000 0.868 52 V CB 1.231 32.909 31.823 -0.242 0.000 0.982 52 V HN 0.864 8.693 8.190 -0.368 0.141 0.443 53 L N 6.136 127.283 121.223 -0.125 0.000 2.418 53 L HA -0.104 4.141 4.340 -0.158 0.000 0.265 53 L C -0.065 176.744 176.870 -0.101 0.000 1.143 53 L CA 0.354 55.121 54.840 -0.122 0.000 0.809 53 L CB 0.793 42.795 42.059 -0.094 0.000 1.124 53 L HN -0.164 7.901 8.230 -0.096 0.108 0.456 54 D N 1.351 121.684 120.400 -0.111 0.000 2.178 54 D HA -0.182 4.409 4.640 -0.081 0.000 0.202 54 D C -0.845 175.419 176.300 -0.060 0.000 0.974 54 D CA 2.430 56.378 54.000 -0.087 0.000 0.841 54 D CB 0.779 41.522 40.800 -0.096 0.000 0.953 54 D HN 0.612 8.899 8.370 -0.137 0.000 0.478 55 D N -4.253 116.113 120.400 -0.058 0.000 2.493 55 D HA 0.415 5.041 4.640 -0.034 -0.005 0.239 55 D C -1.910 174.369 176.300 -0.035 0.000 1.049 55 D CA -2.378 51.598 54.000 -0.040 0.000 1.008 55 D CB 2.559 43.338 40.800 -0.035 0.000 1.398 55 D HN -0.521 7.787 8.370 -0.070 0.021 0.513 56 P HA 0.036 4.601 4.420 -0.021 -0.158 0.259 56 P C -1.166 176.121 177.300 -0.022 0.000 1.635 56 P CA 0.464 63.551 63.100 -0.021 0.000 1.199 56 P CB -0.687 31.003 31.700 -0.017 0.000 1.850 57 V N -2.666 117.233 119.914 -0.026 0.000 3.426 57 V HA 0.381 4.490 4.120 -0.018 0.000 0.461 57 V C -0.840 175.240 176.094 -0.024 0.000 1.576 57 V CA -1.130 61.156 62.300 -0.023 0.000 1.732 57 V CB 0.365 32.173 31.823 -0.025 0.000 1.199 57 V HN -0.151 7.999 8.190 -0.031 0.021 0.603 58 G N 2.466 111.251 108.800 -0.025 0.000 3.329 58 G HA2 0.005 3.950 3.960 -0.025 0.000 0.180 58 G HA3 0.005 3.948 3.960 -0.028 0.000 0.180 58 G C -0.929 173.962 174.900 -0.015 0.000 1.640 58 G CA -0.234 44.852 45.100 -0.024 0.000 1.018 58 G HN 0.279 8.436 8.290 -0.024 0.119 0.581 59 K N -2.632 117.757 120.400 -0.018 0.000 2.890 59 K HA 0.276 4.585 4.320 -0.019 0.000 0.202 59 K C -0.213 176.365 176.600 -0.037 0.000 1.592 59 K CA 0.270 56.544 56.287 -0.022 0.000 1.197 59 K CB 2.314 34.806 32.500 -0.013 0.000 1.913 59 K HN 0.231 8.468 8.250 -0.022 0.000 0.550 60 N N -0.647 118.028 118.700 -0.041 0.000 2.671 60 N HA 0.114 4.820 4.740 -0.057 0.000 0.303 60 N C -1.963 173.514 175.510 -0.055 0.000 1.277 60 N CA -0.417 52.601 53.050 -0.053 0.000 0.933 60 N CB 2.841 41.301 38.487 -0.044 0.000 1.190 60 N HN -0.547 7.812 8.380 -0.034 0.000 0.600 61 D N -4.245 116.109 120.400 -0.077 0.000 2.696 61 D HA 0.237 4.846 4.640 -0.051 0.000 0.269 61 D C -0.068 176.126 176.300 -0.175 0.000 1.319 61 D CA -1.273 52.676 54.000 -0.084 0.000 0.826 61 D CB 0.861 41.625 40.800 -0.060 0.000 1.086 61 D HN 0.221 8.544 8.370 -0.078 0.000 0.481 62 G N -1.898 106.699 108.800 -0.338 0.000 2.317 62 G HA2 -0.444 2.592 3.960 -1.540 0.000 0.227 62 G HA3 -0.444 3.263 3.960 -0.611 -0.113 0.227 62 G C -2.103 172.626 174.900 -0.285 0.000 1.042 62 G CA 0.402 45.087 45.100 -0.691 0.000 0.623 62 G HN -0.287 7.779 8.290 -0.267 0.064 0.509 63 A N 1.348 124.083 122.820 -0.142 0.000 2.287 63 A HA 0.938 5.423 4.320 -0.095 -0.222 0.317 63 A C -1.375 176.199 177.584 -0.017 0.000 1.220 63 A CA -1.373 50.616 52.037 -0.080 0.000 0.835 63 A CB 2.356 21.292 19.000 -0.107 0.000 1.180 63 A HN -0.828 7.312 8.150 -0.145 -0.077 0.500 64 V N 3.694 123.639 119.914 0.050 0.000 2.357 64 V HA 0.127 4.228 4.120 -0.031 0.000 0.281 64 V C 0.079 176.179 176.094 0.009 0.000 1.015 64 V CA -0.882 61.435 62.300 0.028 0.000 0.827 64 V CB 0.821 32.661 31.823 0.028 0.000 1.018 64 V HN 0.315 8.540 8.190 0.058 0.000 0.432 65 G N 7.720 116.504 108.800 -0.026 0.000 2.160 65 G HA2 -0.325 3.608 3.960 -0.028 0.000 0.244 65 G HA3 -0.325 3.631 3.960 -0.008 0.000 0.244 65 G C 0.224 175.093 174.900 -0.051 0.000 1.022 65 G CA 0.014 45.098 45.100 -0.027 0.000 0.741 65 G HN 0.603 8.870 8.290 -0.038 0.000 0.508 66 G N -2.260 106.498 108.800 -0.070 0.000 2.284 66 G HA2 -0.376 3.536 3.960 -0.081 0.000 0.230 66 G HA3 -0.376 3.538 3.960 -0.078 0.000 0.230 66 G C -0.595 174.220 174.900 -0.142 0.000 1.021 66 G CA -0.091 44.956 45.100 -0.089 0.000 0.619 66 G HN -0.116 8.112 8.290 -0.065 0.022 0.510 67 V N 4.584 124.384 119.914 -0.190 0.000 2.470 67 V HA -0.145 3.790 4.120 -0.309 0.000 0.276 67 V C -0.972 174.822 176.094 -0.501 0.000 1.040 67 V CA 0.067 62.149 62.300 -0.364 0.000 1.008 67 V CB -0.411 31.131 31.823 -0.469 0.000 0.990 67 V HN -0.645 7.362 8.190 -0.141 0.098 0.477 68 R N 7.528 127.755 120.500 -0.455 0.000 2.246 68 R HA 0.235 4.548 4.340 -0.326 -0.169 0.332 68 R C -0.322 175.688 176.300 -0.483 0.000 0.974 68 R CA -0.672 55.198 56.100 -0.384 0.000 0.837 68 R CB 0.549 30.718 30.300 -0.219 0.000 1.145 68 R HN 0.465 8.514 8.270 -0.370 0.000 0.467 69 Y N 5.619 125.708 120.300 -0.351 0.000 2.159 69 Y HA -0.135 3.998 4.550 -0.695 0.000 0.285 69 Y C 0.318 176.032 175.900 -0.310 0.000 1.106 69 Y CA 2.239 60.004 58.100 -0.558 0.000 1.095 69 Y CB 1.001 39.164 38.460 -0.495 0.000 1.015 69 Y HN -0.011 8.152 8.280 -0.196 0.000 0.491 70 F N -5.796 114.177 119.950 0.038 0.000 2.598 70 F HA 0.328 4.885 4.527 0.051 0.000 0.327 70 F C -1.875 173.938 175.800 0.022 0.000 1.057 70 F CA -2.476 55.549 58.000 0.042 0.000 0.957 70 F CB 2.090 41.130 39.000 0.067 0.000 1.278 70 F HN -0.871 7.005 8.300 -0.705 0.000 0.484 71 E N 1.124 121.454 120.200 0.217 0.000 2.109 71 E HA 0.173 4.528 4.350 0.008 0.000 0.278 71 E C -1.059 175.646 176.600 0.175 0.000 0.954 71 E CA -0.449 56.014 56.400 0.106 0.000 0.779 71 E CB 0.989 30.730 29.700 0.067 0.000 1.093 71 E HN 0.305 8.832 8.360 0.278 0.000 0.401 72 C N 3.142 122.520 119.300 0.129 0.000 3.306 72 C HA 0.275 4.791 4.460 0.093 0.000 0.335 72 C C -2.314 172.711 174.990 0.059 0.000 1.382 72 C CA -2.519 56.576 59.018 0.128 0.000 1.254 72 C CB 1.663 29.545 27.740 0.236 0.000 1.555 72 C HN 0.399 8.657 8.230 0.048 0.000 0.463 73 P HA -0.098 4.326 4.420 0.006 0.000 0.271 73 P C -1.735 175.569 177.300 0.007 0.000 1.233 73 P CA -0.070 63.039 63.100 0.014 0.000 0.795 73 P CB 0.407 32.112 31.700 0.007 0.000 0.936 74 A N -1.009 121.807 122.820 -0.007 0.000 2.322 74 A HA 0.042 4.349 4.320 -0.022 0.000 0.269 74 A C 0.383 177.959 177.584 -0.014 0.000 1.094 74 A CA -0.241 51.787 52.037 -0.016 0.000 0.807 74 A CB 1.308 20.296 19.000 -0.020 0.000 1.047 74 A HN 0.001 8.146 8.150 -0.008 0.000 0.487 75 L N -4.367 116.845 121.223 -0.019 0.000 4.040 75 L HA -0.398 3.929 4.340 -0.022 0.000 0.410 75 L C -0.128 176.732 176.870 -0.016 0.000 1.187 75 L CA 1.440 56.269 54.840 -0.019 0.000 0.956 75 L CB -2.331 39.717 42.059 -0.018 0.000 2.022 75 L HN 0.504 8.719 8.230 -0.025 0.000 0.897 76 Q N -1.518 118.279 119.800 -0.006 0.000 2.527 76 Q HA 0.245 4.570 4.340 -0.024 0.000 0.252 76 Q C 1.124 177.133 176.000 0.015 0.000 0.827 76 Q CA 0.679 56.479 55.803 -0.005 0.000 0.979 76 Q CB 2.982 31.723 28.738 0.004 0.000 1.248 76 Q HN -0.550 7.691 8.270 -0.001 0.027 0.578 77 G N 1.366 110.217 108.800 0.084 0.000 2.789 77 G HA2 -0.097 4.164 3.960 0.320 0.000 0.281 77 G HA3 -0.097 4.007 3.960 0.241 0.000 0.281 77 G C -1.712 173.184 174.900 -0.005 0.000 0.708 77 G CA 0.235 45.465 45.100 0.216 0.000 2.067 77 G HN -0.133 8.194 8.290 0.062 0.000 0.554 78 I N 2.599 123.125 120.570 -0.073 0.000 2.428 78 I HA 0.127 4.276 4.170 -0.034 0.000 0.289 78 I C -2.021 174.020 176.117 -0.128 0.000 1.019 78 I CA -0.351 60.906 61.300 -0.071 0.000 1.351 78 I CB 2.388 40.370 38.000 -0.030 0.000 1.412 78 I HN 0.025 8.155 8.210 -0.074 0.036 0.513 79 F N 6.760 126.770 119.950 0.100 0.000 2.443 79 F HA 0.347 5.031 4.527 0.262 0.000 0.335 79 F C -0.459 175.636 175.800 0.493 0.000 1.104 79 F CA -0.699 57.450 58.000 0.248 0.000 1.013 79 F CB 2.946 41.983 39.000 0.060 0.000 1.136 79 F HN 0.193 8.599 8.300 0.177 0.000 0.470 80 T N 1.349 116.377 114.554 0.790 0.000 2.769 80 T HA 0.189 4.822 4.350 0.471 0.000 0.306 80 T C -2.283 172.451 174.700 0.056 0.000 1.400 80 T CA -2.192 60.144 62.100 0.394 0.000 1.007 80 T CB 2.544 71.509 68.868 0.162 0.000 1.392 80 T HN -0.023 8.696 8.240 0.798 0.000 0.500 81 R N 3.193 123.512 120.500 -0.302 0.000 2.590 81 R HA 0.255 4.305 4.340 -0.483 0.000 0.274 81 R C -0.568 175.658 176.300 -0.124 0.000 1.061 81 R CA -0.508 55.385 56.100 -0.344 0.000 1.081 81 R CB -0.324 29.761 30.300 -0.358 0.000 0.984 81 R HN 0.309 8.405 8.270 -0.290 0.000 0.448 82 P HA -0.251 4.101 4.420 -0.113 0.000 0.216 82 P C 1.387 178.735 177.300 0.080 0.000 1.153 82 P CA 2.636 65.752 63.100 0.027 0.000 0.858 82 P CB -0.039 31.789 31.700 0.214 0.000 0.789 83 S N -4.373 111.389 115.700 0.104 0.000 2.400 83 S HA -0.281 4.325 4.470 0.227 0.000 0.232 83 S C 1.031 175.666 174.600 0.058 0.000 1.025 83 S CA 2.685 60.957 58.200 0.120 0.000 0.993 83 S CB -0.741 62.495 63.200 0.058 0.000 0.808 83 S HN 0.296 8.634 8.310 0.058 0.007 0.478 84 K N -0.793 119.599 120.400 -0.014 0.000 2.147 84 K HA -0.166 4.156 4.320 0.002 0.000 0.205 84 K C -0.023 176.562 176.600 -0.025 0.000 1.049 84 K CA 1.077 57.352 56.287 -0.020 0.000 0.936 84 K CB 0.229 32.705 32.500 -0.039 0.000 0.722 84 K HN -0.520 7.578 8.250 -0.042 0.126 0.446 85 L N -2.531 118.616 121.223 -0.127 0.000 2.436 85 L HA 0.021 4.477 4.340 -0.103 -0.177 0.265 85 L C -0.254 176.603 176.870 -0.021 0.000 1.168 85 L CA 0.065 54.769 54.840 -0.227 0.000 0.815 85 L CB 0.642 42.272 42.059 -0.715 0.000 1.109 85 L HN -0.690 7.298 8.230 -0.169 0.140 0.462 86 T N -4.364 110.265 114.554 0.125 0.000 2.843 86 T HA 0.304 4.882 4.350 0.380 0.000 0.302 86 T C -0.420 174.492 174.700 0.354 0.000 1.232 86 T CA -1.437 60.825 62.100 0.270 0.000 1.009 86 T CB 3.234 72.195 68.868 0.156 0.000 1.254 86 T HN -0.251 8.141 8.240 0.124 -0.078 0.504 87 R N 1.218 121.878 120.500 0.268 0.000 2.721 87 R HA 0.120 4.706 4.340 0.411 0.000 0.296 87 R C -0.846 175.410 176.300 -0.075 0.000 1.174 87 R CA -0.147 56.091 56.100 0.230 0.000 1.129 87 R CB -0.181 30.224 30.300 0.175 0.000 1.316 87 R HN 0.424 8.820 8.270 0.210 0.000 0.571 88 Q N -2.198 117.388 119.800 -0.357 0.000 2.686 88 Q HA 0.179 3.691 4.340 -1.379 0.000 0.266 88 Q C -2.923 172.437 176.000 -1.068 0.000 0.965 88 Q CA -2.017 53.259 55.803 -0.878 0.000 0.894 88 Q CB 3.710 32.196 28.738 -0.420 0.000 1.583 88 Q HN -0.730 7.375 8.270 -0.109 0.100 0.405 89 P HA 0.096 4.030 4.420 -0.810 0.000 0.275 89 P C -1.614 175.491 177.300 -0.325 0.000 1.276 89 P CA 0.153 62.745 63.100 -0.847 0.000 0.782 89 P CB 0.095 31.477 31.700 -0.531 0.000 0.851 90 S N 5.524 121.128 115.700 -0.160 0.000 2.786 90 S HA 0.161 4.571 4.470 -0.100 0.000 0.307 90 S C -0.458 174.128 174.600 -0.024 0.000 1.121 90 S CA -1.884 56.268 58.200 -0.080 0.000 0.975 90 S CB 2.825 65.994 63.200 -0.052 0.000 1.220 90 S HN -0.159 8.087 8.310 -0.106 0.000 0.550 91 G N -0.075 108.716 108.800 -0.015 0.000 4.386 91 G HA2 0.080 4.047 3.960 0.012 0.000 0.183 91 G HA3 0.080 4.042 3.960 0.004 0.000 0.183 91 G C -1.582 173.316 174.900 -0.003 0.000 1.226 91 G CA 1.212 46.312 45.100 0.001 0.000 0.926 91 G HN -0.041 8.235 8.290 -0.024 0.000 0.306 92 P HA 0.124 4.541 4.420 -0.005 0.000 0.219 92 P C -0.921 176.372 177.300 -0.011 0.000 1.150 92 P CA 0.650 63.744 63.100 -0.009 0.000 0.814 92 P CB 0.269 31.962 31.700 -0.013 0.000 0.787 93 S N -1.840 113.850 115.700 -0.016 0.000 2.549 93 S HA 0.159 4.622 4.470 -0.012 0.000 0.280 93 S C -0.279 174.312 174.600 -0.015 0.000 1.109 93 S CA -0.734 57.457 58.200 -0.016 0.000 0.905 93 S CB 2.489 65.677 63.200 -0.020 0.000 1.081 93 S HN -0.640 7.636 8.310 -0.020 0.022 0.477 94 S N 4.207 119.901 115.700 -0.011 0.000 2.624 94 S HA 0.212 4.678 4.470 -0.006 0.000 0.246 94 S C -0.179 174.415 174.600 -0.009 0.000 1.072 94 S CA -0.351 57.845 58.200 -0.007 0.000 1.045 94 S CB -0.072 63.128 63.200 -0.001 0.000 0.851 94 S HN 0.402 8.706 8.310 -0.010 0.000 0.480 95 G N 0.000 108.791 108.800 -0.015 0.000 5.446 95 G HA2 0.000 nan 3.960 nan 0.000 0.244 95 G HA3 0.000 3.948 3.960 -0.019 0.000 0.244 95 G CA 0.000 45.089 45.100 -0.018 0.000 0.502 95 G HN 0.000 8.208 8.290 -0.018 0.072 0.925