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 2dhx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGGVA VEVRGLPPAV PDELLTLYFE NRRRSGGGPV LSWQRLGCGG DATA SEQUENCE VLTFREPADA ERVLAQADHE LHGAQLSLRP APPRAPARLL LQGLPPGTSG DATA SEQUENCE PSSG 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 1.342 117.041 115.700 -0.001 0.000 2.566 2 S HA 0.344 4.813 4.470 -0.001 0.000 0.298 2 S C -1.026 173.574 174.600 -0.001 0.000 1.083 2 S CA -0.512 57.687 58.200 -0.001 0.000 0.978 2 S CB 1.304 64.504 63.200 -0.001 0.000 1.073 2 S HN -0.049 8.260 8.310 -0.001 0.000 0.491 3 S N 2.929 118.628 115.700 -0.001 0.000 2.590 3 S HA 0.047 4.517 4.470 -0.000 0.000 0.286 3 S C -0.021 174.579 174.600 -0.001 0.000 1.147 3 S CA 0.262 58.462 58.200 -0.001 0.000 0.963 3 S CB 1.020 64.220 63.200 -0.001 0.000 1.124 3 S HN -0.041 8.268 8.310 -0.001 0.000 0.458 4 G N 3.050 111.850 108.800 -0.000 0.000 2.472 4 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.205 4 G HA3 -0.153 3.807 3.960 -0.001 0.000 0.205 4 G C -1.399 173.501 174.900 -0.000 0.000 1.270 4 G CA -0.743 44.357 45.100 -0.000 0.000 0.974 4 G HN -0.041 8.249 8.290 -0.000 0.000 0.542 5 S N 1.357 117.057 115.700 -0.000 0.000 2.584 5 S HA 0.180 4.651 4.470 0.001 0.000 0.273 5 S C -0.837 173.763 174.600 -0.000 0.000 1.311 5 S CA 0.373 58.573 58.200 0.000 0.000 1.034 5 S CB 0.761 63.960 63.200 -0.000 0.000 0.939 5 S HN -0.020 8.290 8.310 -0.001 0.000 0.513 6 S N 1.131 116.832 115.700 0.001 0.000 2.570 6 S HA 0.110 4.580 4.470 -0.000 0.000 0.270 6 S C -0.393 174.208 174.600 0.002 0.000 1.149 6 S CA -0.455 57.746 58.200 0.001 0.000 0.837 6 S CB 2.144 65.344 63.200 0.001 0.000 1.124 6 S HN -0.090 8.221 8.310 0.002 0.000 0.465 7 G N 1.032 109.834 108.800 0.002 0.000 2.670 7 G HA2 -0.124 3.839 3.960 0.004 0.000 0.233 7 G HA3 -0.124 3.839 3.960 0.004 0.000 0.233 7 G C -0.806 174.098 174.900 0.008 0.000 1.251 7 G CA -0.043 45.059 45.100 0.004 0.000 0.849 7 G HN -0.097 8.194 8.290 0.001 0.000 0.588 8 G N 0.687 109.495 108.800 0.013 0.000 3.372 8 G HA2 0.052 4.021 3.960 0.016 0.000 0.178 8 G HA3 0.052 4.026 3.960 0.025 0.000 0.178 8 G C -1.323 173.591 174.900 0.024 0.000 1.817 8 G CA -0.225 44.887 45.100 0.020 0.000 0.996 8 G HN -0.023 8.276 8.290 0.014 0.000 0.559 9 V N 1.710 121.649 119.914 0.041 0.000 2.409 9 V HA 0.226 4.360 4.120 0.022 0.000 0.291 9 V C -1.956 174.185 176.094 0.079 0.000 1.020 9 V CA -1.191 61.137 62.300 0.046 0.000 0.848 9 V CB 0.664 32.517 31.823 0.049 0.000 0.990 9 V HN 0.172 8.393 8.190 0.052 0.000 0.430 10 A N 6.847 129.700 122.820 0.055 0.000 2.414 10 A HA 0.821 5.385 4.320 0.126 -0.169 0.306 10 A C -1.843 175.770 177.584 0.049 0.000 1.054 10 A CA -1.404 50.678 52.037 0.075 0.000 0.724 10 A CB 3.233 22.262 19.000 0.049 0.000 1.267 10 A HN 0.235 8.401 8.150 0.026 0.000 0.418 11 V N 1.240 121.200 119.914 0.077 0.000 2.531 11 V HA 0.209 4.444 4.120 -0.013 -0.122 0.301 11 V C -1.342 174.783 176.094 0.053 0.000 1.034 11 V CA -0.909 61.401 62.300 0.017 0.000 0.865 11 V CB 3.921 35.704 31.823 -0.066 0.000 0.995 11 V HN 1.118 9.265 8.190 0.136 0.124 0.424 12 E N 7.865 128.088 120.200 0.037 0.000 2.299 12 E HA -0.034 4.371 4.350 0.091 0.000 0.272 12 E C -1.621 175.025 176.600 0.077 0.000 1.043 12 E CA -0.257 56.182 56.400 0.065 0.000 0.895 12 E CB 0.913 30.639 29.700 0.044 0.000 1.011 12 E HN 0.112 8.582 8.360 0.015 -0.102 0.432 13 V N 6.997 127.000 119.914 0.147 0.000 2.427 13 V HA 0.063 4.242 4.120 0.099 0.000 0.286 13 V C -1.608 174.581 176.094 0.159 0.000 1.034 13 V CA -0.049 62.349 62.300 0.163 0.000 0.893 13 V CB 1.290 33.267 31.823 0.256 0.000 0.982 13 V HN 0.177 8.489 8.190 0.203 0.000 0.452 14 R N 5.979 126.554 120.500 0.125 0.000 2.744 14 R HA 0.497 4.906 4.340 0.116 0.000 0.279 14 R C -0.931 175.432 176.300 0.104 0.000 0.977 14 R CA -1.819 54.346 56.100 0.108 0.000 0.906 14 R CB 4.028 34.377 30.300 0.082 0.000 1.197 14 R HN 0.813 9.040 8.270 0.112 0.111 0.463 15 G N 4.429 113.284 108.800 0.091 0.000 2.473 15 G HA2 -0.413 3.587 3.960 0.066 0.000 0.289 15 G HA3 -0.413 3.590 3.960 0.072 0.000 0.289 15 G C -2.705 172.242 174.900 0.078 0.000 1.084 15 G CA 0.420 45.566 45.100 0.077 0.000 1.215 15 G HN 0.089 8.432 8.290 0.088 0.000 0.527 16 L N 0.623 121.898 121.223 0.087 0.000 2.406 16 L HA 0.525 4.895 4.340 0.051 0.000 0.272 16 L C -2.532 174.380 176.870 0.070 0.000 0.980 16 L CA -3.786 51.102 54.840 0.080 0.000 0.831 16 L CB 2.869 45.000 42.059 0.121 0.000 1.253 16 L HN -0.512 7.773 8.230 0.093 0.000 0.406 17 P HA 0.439 4.885 4.420 0.043 0.000 0.275 17 P C -1.030 176.296 177.300 0.043 0.000 1.228 17 P CA -2.046 61.077 63.100 0.039 0.000 0.786 17 P CB -0.762 30.955 31.700 0.028 0.000 0.927 18 P HA -0.025 4.431 4.420 0.060 0.000 0.222 18 P C -0.278 177.038 177.300 0.027 0.000 1.153 18 P CA 1.217 64.345 63.100 0.045 0.000 0.798 18 P CB 0.248 31.973 31.700 0.042 0.000 0.796 19 A N -3.311 119.523 122.820 0.024 0.000 2.076 19 A HA -0.093 4.239 4.320 0.020 0.000 0.220 19 A C 0.236 177.818 177.584 -0.004 0.000 1.160 19 A CA 1.108 53.158 52.037 0.021 0.000 0.653 19 A CB -0.400 18.622 19.000 0.036 0.000 0.801 19 A HN -0.207 7.941 8.150 0.028 0.019 0.455 20 V N -0.097 119.801 119.914 -0.027 0.000 2.370 20 V HA 0.318 4.301 4.120 -0.227 0.000 0.279 20 V C -2.133 173.901 176.094 -0.100 0.000 1.029 20 V CA -3.524 58.700 62.300 -0.127 0.000 0.870 20 V CB 0.445 32.196 31.823 -0.120 0.000 0.984 20 V HN -0.877 7.153 8.190 -0.003 0.158 0.451 21 P HA 0.250 4.667 4.420 -0.005 0.000 0.276 21 P C -0.163 177.101 177.300 -0.060 0.000 1.244 21 P CA -1.075 61.986 63.100 -0.064 0.000 0.801 21 P CB 1.043 32.699 31.700 -0.073 0.000 1.006 22 D N 1.690 122.118 120.400 0.047 0.000 2.149 22 D HA -0.411 4.192 4.640 -0.062 0.000 0.198 22 D C 2.107 178.367 176.300 -0.067 0.000 0.990 22 D CA 4.004 58.030 54.000 0.044 0.000 0.839 22 D CB -0.414 40.602 40.800 0.360 0.000 0.948 22 D HN 0.355 8.789 8.370 0.107 0.000 0.460 23 E N 0.133 120.317 120.200 -0.027 0.000 2.086 23 E HA -0.393 3.948 4.350 -0.014 0.000 0.205 23 E C 2.225 178.774 176.600 -0.086 0.000 1.027 23 E CA 3.317 59.693 56.400 -0.041 0.000 0.830 23 E CB -0.308 29.372 29.700 -0.034 0.000 0.751 23 E HN 0.453 8.806 8.360 0.001 0.007 0.456 24 L N -2.314 118.827 121.223 -0.136 0.000 2.027 24 L HA -0.303 3.980 4.340 -0.096 0.000 0.206 24 L C 2.143 178.909 176.870 -0.173 0.000 1.074 24 L CA 2.329 57.076 54.840 -0.155 0.000 0.745 24 L CB -0.639 41.258 42.059 -0.270 0.000 0.898 24 L HN -0.727 7.408 8.230 -0.158 0.000 0.433 25 L N -0.437 120.641 121.223 -0.243 0.000 2.034 25 L HA -0.520 3.580 4.340 -0.400 0.000 0.217 25 L C 1.989 178.705 176.870 -0.257 0.000 1.077 25 L CA 3.897 58.530 54.840 -0.346 0.000 0.769 25 L CB -0.288 41.476 42.059 -0.492 0.000 0.890 25 L HN -0.307 7.728 8.230 -0.232 0.056 0.435 26 T N -1.087 113.370 114.554 -0.162 0.000 2.809 26 T HA -0.278 4.117 4.350 0.075 0.000 0.260 26 T C 1.647 176.320 174.700 -0.045 0.000 1.039 26 T CA 3.430 65.500 62.100 -0.050 0.000 1.141 26 T CB -0.508 68.323 68.868 -0.062 0.000 0.869 26 T HN 0.203 8.338 8.240 -0.184 -0.005 0.437 27 L N 2.417 123.609 121.223 -0.052 0.000 2.021 27 L HA -0.347 3.981 4.340 -0.020 0.000 0.215 27 L C 1.491 178.357 176.870 -0.006 0.000 1.074 27 L CA 3.355 58.181 54.840 -0.024 0.000 0.760 27 L CB -1.586 40.463 42.059 -0.017 0.000 0.889 27 L HN 0.234 8.264 8.230 -0.066 0.160 0.433 28 Y N 0.465 120.650 120.300 -0.191 0.000 2.070 28 Y HA -0.445 4.023 4.550 -0.135 0.000 0.279 28 Y C 1.830 177.648 175.900 -0.136 0.000 1.134 28 Y CA 3.128 61.090 58.100 -0.230 0.000 1.113 28 Y CB -0.208 37.974 38.460 -0.462 0.000 0.981 28 Y HN 0.471 8.636 8.280 -0.006 0.111 0.487 29 F N -1.650 118.022 119.950 -0.464 0.000 2.120 29 F HA -0.431 3.635 4.527 -0.768 0.000 0.300 29 F C 2.199 177.836 175.800 -0.271 0.000 1.095 29 F CA 3.241 60.945 58.000 -0.494 0.000 1.249 29 F CB -0.827 37.968 39.000 -0.342 0.000 0.995 29 F HN -0.620 7.334 8.300 -0.575 0.000 0.480 30 E N -3.825 116.359 120.200 -0.027 0.000 2.204 30 E HA -0.264 4.334 4.350 -0.036 -0.270 0.194 30 E C 0.081 176.668 176.600 -0.021 0.000 0.989 30 E CA 1.347 57.727 56.400 -0.033 0.000 0.824 30 E CB 0.242 29.920 29.700 -0.037 0.000 0.756 30 E HN 0.359 8.573 8.360 -0.026 0.131 0.477 31 N N -0.538 118.139 118.700 -0.039 0.000 2.452 31 N HA -0.105 4.635 4.740 -0.001 0.000 0.266 31 N C 0.225 175.726 175.510 -0.016 0.000 1.175 31 N CA 0.464 53.505 53.050 -0.015 0.000 0.945 31 N CB 0.527 39.021 38.487 0.011 0.000 1.063 31 N HN -0.461 7.731 8.380 -0.066 0.148 0.472 32 R N 4.605 125.109 120.500 0.006 0.000 2.275 32 R HA -0.099 4.405 4.340 0.017 -0.155 0.199 32 R C 1.142 177.454 176.300 0.019 0.000 0.989 32 R CA 2.155 58.264 56.100 0.015 0.000 1.016 32 R CB -0.392 29.919 30.300 0.019 0.000 0.918 32 R HN 0.423 8.699 8.270 0.009 0.000 0.473 33 R N -0.389 120.125 120.500 0.022 0.000 2.080 33 R HA -0.146 4.210 4.340 0.026 0.000 0.222 33 R C 1.065 177.394 176.300 0.048 0.000 1.107 33 R CA 2.590 58.709 56.100 0.031 0.000 0.980 33 R CB -0.718 29.600 30.300 0.029 0.000 0.879 33 R HN -0.065 8.178 8.270 0.020 0.039 0.439 34 R N -4.153 116.386 120.500 0.065 0.000 2.075 34 R HA -0.068 4.349 4.340 0.128 0.000 0.226 34 R C 0.932 177.312 176.300 0.133 0.000 1.114 34 R CA 2.119 58.302 56.100 0.138 0.000 0.972 34 R CB 0.047 30.502 30.300 0.258 0.000 0.869 34 R HN 0.121 8.421 8.270 0.051 0.000 0.437 35 S N -2.899 112.805 115.700 0.006 0.000 3.200 35 S HA 0.021 4.537 4.470 0.076 0.000 0.209 35 S C -0.127 174.490 174.600 0.028 0.000 0.869 35 S CA 0.601 58.798 58.200 -0.005 0.000 0.820 35 S CB 2.808 65.917 63.200 -0.151 0.000 0.834 35 S HN -0.176 8.116 8.310 -0.029 0.000 0.622 36 G N 1.726 110.539 108.800 0.021 0.000 2.245 36 G HA2 -0.049 4.002 3.960 0.026 0.000 0.116 36 G HA3 -0.049 3.928 3.960 0.029 0.000 0.116 36 G C -1.138 173.789 174.900 0.046 0.000 1.054 36 G CA -0.439 44.679 45.100 0.031 0.000 0.728 36 G HN -0.566 7.727 8.290 0.006 0.000 0.483 37 G N -0.510 108.335 108.800 0.076 0.000 3.441 37 G HA2 0.571 4.580 3.960 0.099 0.000 0.195 37 G HA3 0.571 4.752 3.960 0.250 -0.071 0.195 37 G C -1.344 173.618 174.900 0.104 0.000 1.633 37 G CA -0.639 44.541 45.100 0.133 0.000 0.895 37 G HN -0.662 7.667 8.290 0.065 0.000 0.654 38 G N -1.476 107.397 108.800 0.122 0.000 2.604 38 G HA2 0.278 4.262 3.960 0.040 0.000 0.242 38 G HA3 0.278 4.278 3.960 0.067 0.000 0.242 38 G C -3.446 171.463 174.900 0.014 0.000 1.208 38 G CA -0.044 45.093 45.100 0.061 0.000 0.912 38 G HN -0.763 7.708 8.290 0.179 -0.074 0.502 39 P HA 0.443 5.094 4.420 -0.047 -0.259 0.275 39 P C -1.143 176.103 177.300 -0.091 0.000 1.227 39 P CA -1.028 62.050 63.100 -0.036 0.000 0.781 39 P CB 0.665 32.357 31.700 -0.013 0.000 0.906 40 V N 1.488 121.314 119.914 -0.146 0.000 2.427 40 V HA 0.048 3.978 4.120 -0.316 0.000 0.286 40 V C 0.262 176.296 176.094 -0.101 0.000 1.034 40 V CA -2.006 60.154 62.300 -0.233 0.000 0.893 40 V CB 1.028 32.651 31.823 -0.332 0.000 0.982 40 V HN -0.482 7.819 8.190 -0.112 -0.179 0.452 41 L N 8.015 129.195 121.223 -0.071 0.000 1.976 41 L HA -0.149 4.184 4.340 -0.013 0.000 0.209 41 L C -0.114 176.755 176.870 -0.002 0.000 1.071 41 L CA 2.432 57.261 54.840 -0.018 0.000 0.746 41 L CB 0.711 42.773 42.059 0.004 0.000 0.890 41 L HN 0.123 8.383 8.230 -0.085 -0.081 0.432 42 S N -6.649 109.058 115.700 0.012 0.000 2.688 42 S HA 0.138 4.645 4.470 0.063 0.000 0.275 42 S C -2.753 171.940 174.600 0.154 0.000 1.175 42 S CA -0.915 57.321 58.200 0.059 0.000 0.818 42 S CB 1.196 64.413 63.200 0.029 0.000 1.157 42 S HN -0.735 7.574 8.310 -0.000 0.000 0.482 43 W N 0.662 121.936 121.300 -0.045 0.000 3.425 43 W HA 0.203 4.836 4.660 -0.046 0.000 0.318 43 W C -2.625 173.887 176.519 -0.012 0.000 1.201 43 W CA -0.590 56.735 57.345 -0.033 0.000 1.212 43 W CB 3.496 32.945 29.460 -0.018 0.000 1.355 43 W HN -0.067 8.192 8.180 0.132 0.000 0.515 44 Q N 7.430 126.663 119.800 -0.946 0.000 2.464 44 Q HA 0.312 4.148 4.340 -0.840 0.000 0.256 44 Q C -1.700 173.326 176.000 -1.623 0.000 1.020 44 Q CA -1.117 54.073 55.803 -1.023 0.000 0.716 44 Q CB 2.880 31.344 28.738 -0.457 0.000 1.230 44 Q HN 0.415 8.298 8.270 -0.645 0.000 0.494 45 R N 5.722 125.252 120.500 -1.616 0.000 2.347 45 R HA -0.158 3.618 4.340 -1.103 -0.098 0.304 45 R C -1.048 175.044 176.300 -0.347 0.000 1.072 45 R CA 0.956 56.555 56.100 -0.835 0.000 0.980 45 R CB 0.222 30.466 30.300 -0.094 0.000 0.986 45 R HN 0.372 7.846 8.270 -1.327 0.000 0.448 46 L N 6.430 127.556 121.223 -0.162 0.000 2.343 46 L HA 0.425 4.703 4.340 -0.103 0.000 0.264 46 L C 1.509 178.381 176.870 0.004 0.000 1.050 46 L CA -1.328 53.465 54.840 -0.078 0.000 0.956 46 L CB 1.707 43.724 42.059 -0.069 0.000 1.576 46 L HN 0.812 8.918 8.230 -0.065 0.085 0.521 47 G N 1.148 109.951 108.800 0.006 0.000 2.957 47 G HA2 -0.225 3.746 3.960 0.018 0.000 0.207 47 G HA3 -0.225 3.747 3.960 0.019 0.000 0.207 47 G C 0.255 175.186 174.900 0.051 0.000 1.389 47 G CA 2.072 47.186 45.100 0.023 0.000 0.796 47 G HN 0.386 8.671 8.290 -0.009 0.000 0.704 48 C N 3.375 122.708 119.300 0.056 0.000 2.582 48 C HA 0.241 4.746 4.460 0.076 0.000 0.477 48 C C -0.500 174.552 174.990 0.104 0.000 1.221 48 C CA -1.194 57.867 59.018 0.072 0.000 1.572 48 C CB -2.334 25.439 27.740 0.056 0.000 1.866 48 C HN 0.081 8.338 8.230 0.045 0.000 0.594 49 G N 0.113 109.002 108.800 0.149 0.000 2.249 49 G HA2 -0.111 4.018 3.960 0.282 0.000 0.089 49 G HA3 -0.111 4.128 3.960 0.193 -0.164 0.089 49 G C -2.160 172.922 174.900 0.303 0.000 1.206 49 G CA -0.123 45.120 45.100 0.237 0.000 1.190 49 G HN -0.614 7.712 8.290 0.147 0.052 0.454 50 G N -2.212 106.738 108.800 0.250 0.000 2.321 50 G HA2 -0.078 3.839 3.960 -0.072 0.000 0.339 50 G HA3 -0.078 3.903 3.960 -0.275 -0.187 0.339 50 G C -2.141 172.849 174.900 0.151 0.000 1.518 50 G CA -0.083 45.030 45.100 0.023 0.000 0.994 50 G HN -0.379 8.046 8.290 0.225 0.000 0.668 51 V N 1.624 121.513 119.914 -0.041 0.000 2.461 51 V HA 0.088 4.413 4.120 0.148 -0.117 0.275 51 V C -1.253 174.939 176.094 0.164 0.000 1.047 51 V CA -0.250 62.092 62.300 0.070 0.000 0.955 51 V CB 0.058 31.880 31.823 -0.002 0.000 0.988 51 V HN -0.174 7.908 8.190 -0.180 0.000 0.471 52 L N 8.157 129.578 121.223 0.329 0.000 2.334 52 L HA 0.394 5.063 4.340 0.547 0.000 0.272 52 L C -1.929 175.058 176.870 0.194 0.000 1.020 52 L CA -1.274 53.803 54.840 0.394 0.000 0.812 52 L CB 3.646 45.885 42.059 0.300 0.000 1.264 52 L HN 0.930 9.314 8.230 0.257 0.000 0.439 53 T N 6.063 120.693 114.554 0.128 0.000 2.807 53 T HA 0.490 5.106 4.350 0.161 -0.169 0.279 53 T C -1.075 173.639 174.700 0.024 0.000 0.993 53 T CA -0.512 61.651 62.100 0.104 0.000 0.970 53 T CB 1.507 70.413 68.868 0.063 0.000 0.950 53 T HN 0.323 8.638 8.240 0.124 0.000 0.441 54 F N 6.256 126.181 119.950 -0.042 0.000 2.404 54 F HA 0.152 4.648 4.527 -0.051 0.000 0.354 54 F C -0.150 175.634 175.800 -0.026 0.000 1.122 54 F CA -0.172 57.797 58.000 -0.051 0.000 1.080 54 F CB 1.113 40.065 39.000 -0.081 0.000 1.131 54 F HN 0.312 8.819 8.300 0.346 0.000 0.471 55 R N 5.614 126.155 120.500 0.068 0.000 2.162 55 R HA -0.366 3.996 4.340 0.036 0.000 0.245 55 R C 0.058 176.406 176.300 0.079 0.000 1.129 55 R CA 3.186 59.318 56.100 0.053 0.000 0.940 55 R CB 0.043 30.358 30.300 0.025 0.000 0.875 55 R HN -0.092 8.204 8.270 -0.029 -0.044 0.437 56 E N -4.373 115.893 120.200 0.110 0.000 2.248 56 E HA 0.281 4.664 4.350 0.056 0.000 0.272 56 E C -1.029 175.619 176.600 0.080 0.000 1.008 56 E CA -2.597 53.852 56.400 0.081 0.000 0.856 56 E CB 1.179 30.919 29.700 0.066 0.000 1.120 56 E HN -0.543 7.905 8.360 0.146 0.000 0.397 57 P HA -0.020 4.397 4.420 -0.006 0.000 0.215 57 P C 0.598 177.872 177.300 -0.043 0.000 1.160 57 P CA 2.532 65.630 63.100 -0.005 0.000 0.869 57 P CB 0.210 31.907 31.700 -0.005 0.000 0.782 58 A N -1.507 121.298 122.820 -0.025 0.000 1.883 58 A HA -0.256 4.034 4.320 -0.050 0.000 0.217 58 A C 1.848 179.398 177.584 -0.058 0.000 1.186 58 A CA 3.133 55.147 52.037 -0.038 0.000 0.624 58 A CB -1.189 17.801 19.000 -0.016 0.000 0.822 58 A HN 0.084 8.230 8.150 -0.007 0.000 0.444 59 D N -1.325 119.065 120.400 -0.017 0.000 2.133 59 D HA -0.334 4.310 4.640 0.006 0.000 0.195 59 D C 1.843 178.047 176.300 -0.160 0.000 0.997 59 D CA 3.128 57.134 54.000 0.010 0.000 0.840 59 D CB -0.658 40.224 40.800 0.136 0.000 0.947 59 D HN 0.219 8.598 8.370 0.015 0.000 0.452 60 A N -1.557 121.081 122.820 -0.303 0.000 1.940 60 A HA -0.262 2.479 4.320 -2.631 0.000 0.219 60 A C 2.409 179.570 177.584 -0.704 0.000 1.176 60 A CA 3.065 54.482 52.037 -1.033 0.000 0.631 60 A CB -0.787 17.884 19.000 -0.549 0.000 0.814 60 A HN -0.467 7.545 8.150 -0.103 0.076 0.446 61 E N -2.019 117.980 120.200 -0.335 0.000 2.112 61 E HA -0.209 4.005 4.350 -0.227 0.000 0.190 61 E C 2.662 179.168 176.600 -0.157 0.000 0.979 61 E CA 2.779 59.053 56.400 -0.210 0.000 0.814 61 E CB -0.416 29.212 29.700 -0.121 0.000 0.762 61 E HN -0.708 7.393 8.360 -0.237 0.117 0.460 62 R N -1.182 119.236 120.500 -0.136 0.000 2.159 62 R HA -0.250 4.063 4.340 -0.045 0.000 0.237 62 R C 2.362 178.633 176.300 -0.048 0.000 1.131 62 R CA 2.720 58.780 56.100 -0.067 0.000 0.982 62 R CB -0.424 29.857 30.300 -0.032 0.000 0.868 62 R HN 0.450 8.424 8.270 -0.145 0.208 0.453 63 V N -2.131 117.710 119.914 -0.121 0.000 2.374 63 V HA -0.165 4.002 4.120 0.078 0.000 0.241 63 V C 2.065 178.208 176.094 0.082 0.000 1.034 63 V CA 2.715 65.005 62.300 -0.017 0.000 1.037 63 V CB 0.383 32.147 31.823 -0.099 0.000 0.682 63 V HN -0.677 7.206 8.190 -0.274 0.142 0.463 64 L N -0.280 120.900 121.223 -0.072 0.000 2.081 64 L HA -0.395 4.005 4.340 0.100 0.000 0.212 64 L C 1.547 178.462 176.870 0.074 0.000 1.080 64 L CA 2.717 57.565 54.840 0.013 0.000 0.754 64 L CB -0.384 41.618 42.059 -0.096 0.000 0.893 64 L HN -0.540 7.540 8.230 -0.249 0.000 0.433 65 A N -3.998 118.832 122.820 0.017 0.000 1.954 65 A HA -0.409 3.913 4.320 0.003 0.000 0.222 65 A C 0.447 178.045 177.584 0.025 0.000 1.199 65 A CA 2.039 54.083 52.037 0.013 0.000 0.657 65 A CB -0.218 18.780 19.000 -0.003 0.000 0.823 65 A HN -0.047 7.975 8.150 -0.025 0.113 0.463 66 Q N -1.073 118.755 119.800 0.046 0.000 2.295 66 Q HA -0.087 4.223 4.340 -0.049 0.000 0.259 66 Q C -0.783 175.132 176.000 -0.142 0.000 0.976 66 Q CA -0.776 54.996 55.803 -0.052 0.000 0.923 66 Q CB 0.522 29.209 28.738 -0.085 0.000 1.185 66 Q HN -0.314 7.897 8.270 0.097 0.117 0.410 67 A N 4.968 127.721 122.820 -0.111 0.000 2.238 67 A HA -0.071 4.296 4.320 0.078 0.000 0.208 67 A C -1.355 176.122 177.584 -0.178 0.000 1.177 67 A CA 0.467 52.472 52.037 -0.053 0.000 0.804 67 A CB 0.389 19.386 19.000 -0.006 0.000 0.823 67 A HN 0.488 8.590 8.150 -0.079 0.000 0.482 68 D N -2.166 117.968 120.400 -0.443 0.000 2.498 68 D HA 0.025 4.559 4.640 -0.176 0.000 0.247 68 D C -2.209 173.689 176.300 -0.670 0.000 1.070 68 D CA -0.500 53.282 54.000 -0.363 0.000 0.842 68 D CB 1.990 42.692 40.800 -0.163 0.000 1.361 68 D HN -0.695 7.299 8.370 -0.479 0.089 0.484 69 H N 0.452 119.585 119.070 0.105 0.000 3.017 69 H HA 0.399 5.101 4.556 0.243 0.000 0.340 69 H C -1.611 173.676 175.328 -0.068 0.000 1.014 69 H CA -0.815 55.319 56.048 0.142 0.000 1.341 69 H CB 2.814 32.754 29.762 0.297 0.000 1.739 69 H HN 0.056 8.357 8.280 0.035 0.000 0.506 70 E N 4.940 125.034 120.200 -0.176 0.000 2.210 70 E HA 0.747 5.200 4.350 -0.191 -0.217 0.266 70 E C -1.915 174.281 176.600 -0.674 0.000 0.883 70 E CA -1.754 54.466 56.400 -0.300 0.000 0.761 70 E CB 3.006 32.602 29.700 -0.174 0.000 1.156 70 E HN 0.009 8.257 8.360 -0.187 0.000 0.412 71 L N 6.696 127.639 121.223 -0.467 0.000 2.611 71 L HA 0.210 4.251 4.340 -0.497 0.000 0.263 71 L C -1.579 175.219 176.870 -0.121 0.000 0.969 71 L CA 0.310 54.877 54.840 -0.455 0.000 0.894 71 L CB 2.060 43.735 42.059 -0.640 0.000 1.229 71 L HN -0.238 7.825 8.230 -0.279 0.000 0.416 72 H N 4.239 123.182 119.070 -0.212 0.000 2.794 72 H HA -0.166 4.324 4.556 -0.110 0.000 0.334 72 H C -0.010 175.254 175.328 -0.107 0.000 1.154 72 H CA 0.161 56.131 56.048 -0.131 0.000 1.129 72 H CB -0.960 28.737 29.762 -0.108 0.000 1.600 72 H HN 0.432 8.683 8.280 -0.048 0.000 0.410 73 G N -1.731 107.014 108.800 -0.091 0.000 2.193 73 G HA2 -0.413 3.499 3.960 -0.080 0.000 0.232 73 G HA3 -0.413 3.503 3.960 -0.073 0.000 0.232 73 G C -1.594 173.282 174.900 -0.040 0.000 0.628 73 G CA 0.072 45.129 45.100 -0.072 0.000 1.056 73 G HN 0.256 8.467 8.290 -0.132 0.000 0.328 74 A N 3.235 126.024 122.820 -0.051 0.000 2.592 74 A HA -0.049 4.259 4.320 -0.019 0.000 0.300 74 A C -2.669 174.893 177.584 -0.037 0.000 0.994 74 A CA -0.350 51.668 52.037 -0.032 0.000 0.707 74 A CB 1.607 20.595 19.000 -0.020 0.000 1.273 74 A HN -0.576 7.696 8.150 -0.072 -0.165 0.413 75 Q N 1.259 121.055 119.800 -0.006 0.000 2.398 75 Q HA 0.337 4.819 4.340 0.006 -0.139 0.251 75 Q C -0.843 175.189 176.000 0.053 0.000 0.999 75 Q CA -1.626 54.188 55.803 0.018 0.000 0.874 75 Q CB 0.172 28.924 28.738 0.023 0.000 1.215 75 Q HN 0.167 8.438 8.270 0.003 0.000 0.470 76 L N 5.294 126.566 121.223 0.082 0.000 2.276 76 L HA 0.608 5.362 4.340 0.098 -0.355 0.286 76 L C 0.527 177.524 176.870 0.212 0.000 1.061 76 L CA -1.726 53.191 54.840 0.127 0.000 0.807 76 L CB -0.603 41.523 42.059 0.112 0.000 1.177 76 L HN 0.522 8.794 8.230 0.071 0.000 0.429 77 S N 5.304 121.100 115.700 0.160 0.000 2.415 77 S HA 0.169 4.795 4.470 0.261 0.000 0.313 77 S C -1.299 173.369 174.600 0.114 0.000 1.067 77 S CA -0.561 57.742 58.200 0.172 0.000 1.099 77 S CB 0.196 63.467 63.200 0.117 0.000 0.991 77 S HN 1.030 9.304 8.310 0.125 0.111 0.491 78 L N 5.074 126.331 121.223 0.058 0.000 2.375 78 L HA 0.283 4.712 4.340 -0.043 -0.115 0.271 78 L C -0.135 176.740 176.870 0.008 0.000 1.107 78 L CA -0.202 54.578 54.840 -0.100 0.000 0.806 78 L CB 0.199 41.934 42.059 -0.541 0.000 1.146 78 L HN 0.085 8.436 8.230 0.202 0.000 0.447 79 R N 0.580 121.074 120.500 -0.009 0.000 2.734 79 R HA 0.416 4.766 4.340 0.017 0.000 0.271 79 R C -3.194 173.096 176.300 -0.016 0.000 1.021 79 R CA -2.933 53.171 56.100 0.007 0.000 0.893 79 R CB 3.493 33.810 30.300 0.028 0.000 1.244 79 R HN 0.614 8.870 8.270 -0.023 0.000 0.464 80 P HA 0.071 4.466 4.420 -0.042 0.000 0.281 80 P C -1.164 176.131 177.300 -0.008 0.000 1.286 80 P CA -0.665 62.420 63.100 -0.025 0.000 0.772 80 P CB -0.140 31.546 31.700 -0.024 0.000 0.862 81 A N 6.600 129.418 122.820 -0.004 0.000 2.425 81 A HA 0.070 4.398 4.320 0.013 0.000 0.242 81 A C -1.188 176.397 177.584 0.003 0.000 1.077 81 A CA -1.238 50.803 52.037 0.008 0.000 0.781 81 A CB -0.696 18.315 19.000 0.019 0.000 1.020 81 A HN -0.403 7.741 8.150 -0.010 0.000 0.494 82 P HA 0.229 4.649 4.420 0.000 0.000 0.276 82 P C -2.159 175.142 177.300 0.001 0.000 1.261 82 P CA -1.589 61.512 63.100 0.002 0.000 0.800 82 P CB -0.545 31.157 31.700 0.003 0.000 1.066 83 P HA 0.141 4.560 4.420 -0.001 0.000 0.277 83 P C -1.233 176.067 177.300 -0.002 0.000 1.240 83 P CA 0.150 63.249 63.100 -0.001 0.000 0.798 83 P CB 0.595 32.294 31.700 -0.002 0.000 0.979 84 R N 0.419 120.918 120.500 -0.002 0.000 4.167 84 R HA 0.096 4.433 4.340 -0.004 0.000 0.253 84 R C -1.703 174.595 176.300 -0.003 0.000 1.057 84 R CA 0.578 56.676 56.100 -0.003 0.000 1.305 84 R CB 1.821 32.118 30.300 -0.005 0.000 1.245 84 R HN 0.083 8.352 8.270 -0.001 0.000 0.550 85 A N 4.667 127.485 122.820 -0.004 0.000 2.572 85 A HA 0.564 4.881 4.320 -0.004 0.000 0.295 85 A C -2.762 174.819 177.584 -0.005 0.000 1.072 85 A CA -0.979 51.056 52.037 -0.004 0.000 0.691 85 A CB 1.401 20.400 19.000 -0.002 0.000 1.291 85 A HN 0.137 8.284 8.150 -0.004 0.000 0.404 86 P HA 0.101 4.517 4.420 -0.007 0.000 0.281 86 P C -1.594 175.704 177.300 -0.005 0.000 1.252 86 P CA -0.016 63.080 63.100 -0.006 0.000 0.778 86 P CB 0.035 31.731 31.700 -0.007 0.000 0.895 87 A N 2.078 124.896 122.820 -0.005 0.000 2.540 87 A HA 0.046 4.364 4.320 -0.004 0.000 0.315 87 A C -1.098 176.483 177.584 -0.004 0.000 1.037 87 A CA 0.492 52.526 52.037 -0.004 0.000 0.940 87 A CB 1.598 20.596 19.000 -0.003 0.000 1.262 87 A HN -0.157 7.990 8.150 -0.005 0.000 0.377 88 R N 2.973 123.471 120.500 -0.004 0.000 2.748 88 R HA 0.337 4.675 4.340 -0.004 0.000 0.283 88 R C -1.436 174.863 176.300 -0.003 0.000 1.507 88 R CA 0.184 56.282 56.100 -0.004 0.000 1.666 88 R CB -0.300 29.997 30.300 -0.004 0.000 1.237 88 R HN 0.344 8.612 8.270 -0.004 0.000 0.633 89 L N -2.195 119.027 121.223 -0.003 0.000 2.277 89 L HA 0.683 5.021 4.340 -0.002 0.000 0.254 89 L C -1.407 175.462 176.870 -0.002 0.000 1.044 89 L CA -1.145 53.694 54.840 -0.002 0.000 0.842 89 L CB 2.085 44.143 42.059 -0.002 0.000 1.422 89 L HN -0.132 8.096 8.230 -0.003 0.000 0.422 90 L N 0.936 122.157 121.223 -0.002 0.000 2.422 90 L HA 0.257 4.596 4.340 -0.002 0.000 0.263 90 L C -1.997 174.872 176.870 -0.002 0.000 1.372 90 L CA 0.261 55.099 54.840 -0.002 0.000 0.857 90 L CB 0.857 42.915 42.059 -0.002 0.000 1.024 90 L HN 0.193 8.422 8.230 -0.002 0.000 0.507 91 L N 3.137 124.359 121.223 -0.002 0.000 2.268 91 L HA 0.198 4.537 4.340 -0.001 0.000 0.289 91 L C -0.629 176.240 176.870 -0.001 0.000 1.064 91 L CA -0.490 54.349 54.840 -0.001 0.000 0.824 91 L CB 0.065 42.123 42.059 -0.001 0.000 1.202 91 L HN 0.167 8.396 8.230 -0.002 0.000 0.433 92 Q N 3.340 123.139 119.800 -0.001 0.000 2.296 92 Q HA -0.033 4.307 4.340 -0.001 0.000 0.263 92 Q C 0.170 176.169 176.000 -0.001 0.000 1.026 92 Q CA 0.278 56.080 55.803 -0.001 0.000 0.912 92 Q CB 0.311 29.048 28.738 -0.001 0.000 1.198 92 Q HN 0.439 8.708 8.270 -0.001 0.000 0.407 93 G N 3.089 111.888 108.800 -0.001 0.000 2.381 93 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.672 93 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.672 93 G C -2.512 172.388 174.900 -0.001 0.000 1.324 93 G CA -0.784 44.315 45.100 -0.001 0.000 0.975 93 G HN 0.038 8.327 8.290 -0.001 0.000 0.593 94 L N 0.466 121.689 121.223 -0.001 0.000 2.415 94 L HA 0.325 4.664 4.340 -0.001 0.000 0.256 94 L C -1.980 174.890 176.870 -0.001 0.000 1.010 94 L CA -1.783 53.057 54.840 -0.001 0.000 0.826 94 L CB 1.371 43.430 42.059 -0.001 0.000 1.405 94 L HN -0.068 8.162 8.230 -0.001 0.000 0.410 95 P HA 0.336 4.756 4.420 -0.001 0.000 0.276 95 P C -2.187 175.112 177.300 -0.001 0.000 1.261 95 P CA -1.202 61.897 63.100 -0.001 0.000 0.800 95 P CB -0.854 30.846 31.700 -0.001 0.000 1.066 96 P HA 0.018 4.438 4.420 -0.001 0.000 0.286 96 P C -1.006 176.294 177.300 -0.001 0.000 1.293 96 P CA -0.510 62.590 63.100 -0.001 0.000 0.770 96 P CB 0.495 32.194 31.700 -0.001 0.000 1.206 97 G N -1.039 107.761 108.800 -0.001 0.000 1.873 97 G HA2 0.319 4.278 3.960 -0.001 0.000 0.199 97 G HA3 0.319 4.278 3.960 -0.001 0.000 0.199 97 G C -1.227 173.672 174.900 -0.001 0.000 1.821 97 G CA -0.308 44.791 45.100 -0.001 0.000 0.955 97 G HN 0.715 9.005 8.290 -0.001 0.000 0.616 98 T N 0.228 114.782 114.554 -0.001 0.000 2.804 98 T HA 0.856 5.206 4.350 -0.001 0.000 0.290 98 T C -0.599 174.101 174.700 -0.001 0.000 1.099 98 T CA -1.349 60.751 62.100 -0.001 0.000 1.011 98 T CB 2.726 71.593 68.868 -0.000 0.000 1.291 98 T HN 0.094 8.333 8.240 -0.001 0.000 0.523 99 S N -0.631 115.069 115.700 -0.000 0.000 2.627 99 S HA 0.221 4.691 4.470 -0.000 0.000 0.268 99 S C -2.040 172.559 174.600 -0.000 0.000 1.130 99 S CA 0.680 58.880 58.200 -0.000 0.000 0.819 99 S CB 0.791 63.991 63.200 -0.001 0.000 1.100 99 S HN 0.433 8.743 8.310 -0.000 0.000 0.465 100 G N 1.891 110.691 108.800 -0.000 0.000 2.632 100 G HA2 0.371 4.330 3.960 -0.000 0.000 0.292 100 G HA3 0.371 4.331 3.960 -0.000 0.000 0.292 100 G C -2.715 172.185 174.900 -0.000 0.000 1.465 100 G CA 0.176 45.276 45.100 -0.000 0.000 0.824 100 G HN 0.048 8.338 8.290 -0.000 0.000 0.509 101 P HA 0.522 4.942 4.420 -0.000 0.000 0.279 101 P C -1.244 176.056 177.300 -0.000 0.000 1.282 101 P CA -0.505 62.594 63.100 -0.000 0.000 0.788 101 P CB 0.853 32.553 31.700 -0.000 0.000 1.139 102 S N -1.178 114.522 115.700 -0.000 0.000 2.726 102 S HA 0.611 5.080 4.470 -0.000 0.000 0.308 102 S C -0.842 173.758 174.600 -0.000 0.000 1.115 102 S CA -0.401 57.799 58.200 -0.000 0.000 0.965 102 S CB 1.752 64.952 63.200 -0.000 0.000 1.145 102 S HN 0.262 8.572 8.310 -0.000 0.000 0.532 103 S N -0.888 114.812 115.700 -0.000 0.000 2.638 103 S HA 0.730 5.200 4.470 -0.000 0.000 0.274 103 S C -1.556 173.044 174.600 -0.000 0.000 1.157 103 S CA -0.595 57.605 58.200 -0.000 0.000 0.826 103 S CB 1.301 64.501 63.200 -0.000 0.000 1.139 103 S HN 0.520 8.830 8.310 -0.000 0.000 0.474 104 G N 0.000 108.800 108.800 -0.000 0.000 5.446 104 G HA2 0.000 nan 3.960 nan 0.000 0.244 104 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 104 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 104 G HN 0.000 8.290 8.290 -0.000 0.000 0.925