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 2ax5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVNVKVEFLG GLDAIFGKQR VHKIKMDKED PVTVGDLIDH IVSTMINNPN DATA SEQUENCE DVSIFIEDDS IRPGIITLIN DTDWELEGEK DYILEDGDII SFTSTLHGG 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 M HA 0.000 4.486 4.480 0.009 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 V N -0.384 119.533 119.914 0.006 0.000 3.096 2 V HA 0.478 4.606 4.120 0.014 0.000 0.319 2 V C -2.380 173.729 176.094 0.024 0.000 1.103 2 V CA -2.439 59.868 62.300 0.012 0.000 1.016 2 V CB 2.438 34.263 31.823 0.005 0.000 1.090 2 V HN -0.206 7.985 8.190 0.001 0.000 0.449 3 N N -0.723 117.997 118.700 0.033 0.000 2.406 3 N HA 0.508 5.509 4.740 0.049 -0.232 0.283 3 N C -1.710 173.834 175.510 0.056 0.000 1.074 3 N CA -0.412 52.665 53.050 0.046 0.000 0.916 3 N CB 3.292 41.806 38.487 0.044 0.000 1.639 3 N HN -0.206 8.193 8.380 0.032 0.000 0.485 4 V N -5.061 114.895 119.914 0.070 0.000 2.525 4 V HA 0.454 4.617 4.120 0.072 0.000 0.299 4 V C -1.782 174.362 176.094 0.084 0.000 1.034 4 V CA -2.106 60.242 62.300 0.080 0.000 0.863 4 V CB 2.429 34.311 31.823 0.097 0.000 0.999 4 V HN 0.443 8.677 8.190 0.073 0.000 0.423 5 K N 7.752 128.194 120.400 0.069 0.000 2.250 5 K HA 0.122 4.498 4.320 0.093 0.000 0.285 5 K C -1.058 175.568 176.600 0.043 0.000 1.097 5 K CA -0.409 55.919 56.287 0.068 0.000 0.913 5 K CB 0.159 32.690 32.500 0.051 0.000 1.179 5 K HN -0.157 8.129 8.250 0.061 0.000 0.462 6 V N 7.486 127.432 119.914 0.053 0.000 2.539 6 V HA 0.396 4.612 4.120 -0.076 -0.142 0.292 6 V C -0.736 175.301 176.094 -0.095 0.000 1.045 6 V CA -1.544 60.723 62.300 -0.056 0.000 0.945 6 V CB 1.713 33.473 31.823 -0.105 0.000 0.993 6 V HN 0.577 8.833 8.190 0.110 0.000 0.464 7 E N 5.670 125.750 120.200 -0.201 0.000 2.149 7 E HA 0.527 5.012 4.350 -0.040 -0.159 0.255 7 E C -1.062 175.404 176.600 -0.224 0.000 0.888 7 E CA -1.376 54.944 56.400 -0.134 0.000 0.742 7 E CB 1.594 31.249 29.700 -0.075 0.000 1.164 7 E HN 0.465 8.582 8.360 -0.228 0.107 0.422 8 F N 4.680 124.565 119.950 -0.110 0.000 2.410 8 F HA 0.122 4.771 4.527 -0.024 -0.136 0.348 8 F C -1.078 174.659 175.800 -0.104 0.000 1.106 8 F CA 0.786 58.690 58.000 -0.160 0.000 1.163 8 F CB 0.944 39.642 39.000 -0.503 0.000 1.129 8 F HN 0.002 8.368 8.300 0.109 0.000 0.516 9 L N 0.172 121.463 121.223 0.113 0.000 2.301 9 L HA 0.518 5.038 4.340 0.051 -0.149 0.249 9 L C 1.198 178.114 176.870 0.076 0.000 1.069 9 L CA -1.120 53.759 54.840 0.065 0.000 0.865 9 L CB 3.548 45.627 42.059 0.033 0.000 1.467 9 L HN 0.310 8.516 8.230 0.147 0.112 0.419 10 G N 0.394 109.228 108.800 0.056 0.000 4.886 10 G HA2 -0.310 3.688 3.960 0.063 0.000 0.305 10 G HA3 -0.310 3.886 3.960 0.070 -0.194 0.305 10 G C -0.461 174.459 174.900 0.033 0.000 1.483 10 G CA 0.909 46.044 45.100 0.058 0.000 1.029 10 G HN 0.307 8.624 8.290 0.046 0.000 0.746 11 G N 0.475 109.299 108.800 0.040 0.000 4.908 11 G HA2 0.350 4.293 3.960 -0.028 0.000 0.267 11 G HA3 0.350 4.305 3.960 -0.008 0.000 0.267 11 G C -0.945 173.969 174.900 0.024 0.000 0.958 11 G CA 0.207 45.310 45.100 0.005 0.000 0.743 11 G HN -0.326 8.010 8.290 0.076 0.000 0.410 12 L N -0.575 120.663 121.223 0.025 0.000 2.433 12 L HA 0.027 4.348 4.340 -0.032 0.000 0.200 12 L C 0.405 177.146 176.870 -0.215 0.000 1.059 12 L CA 1.040 55.841 54.840 -0.065 0.000 0.835 12 L CB 1.333 43.407 42.059 0.026 0.000 1.076 12 L HN -0.933 7.325 8.230 0.046 0.000 0.481 13 D N -0.777 119.526 120.400 -0.162 0.000 2.218 13 D HA -0.322 4.100 4.640 -0.363 0.000 0.204 13 D C 0.992 177.270 176.300 -0.036 0.000 0.976 13 D CA 2.660 56.566 54.000 -0.157 0.000 0.853 13 D CB -0.960 39.810 40.800 -0.049 0.000 0.939 13 D HN -0.008 8.333 8.370 -0.047 0.000 0.481 14 A N -1.362 121.444 122.820 -0.023 0.000 1.933 14 A HA -0.210 4.104 4.320 -0.009 0.000 0.218 14 A C 2.001 179.588 177.584 0.005 0.000 1.175 14 A CA 2.550 54.581 52.037 -0.010 0.000 0.628 14 A CB -0.751 18.234 19.000 -0.025 0.000 0.814 14 A HN 0.138 8.234 8.150 -0.032 0.034 0.444 15 I N -2.860 117.725 120.570 0.025 0.000 2.333 15 I HA -0.379 3.778 4.170 -0.021 0.000 0.246 15 I C 1.525 177.654 176.117 0.020 0.000 1.106 15 I CA 2.658 63.966 61.300 0.013 0.000 1.411 15 I CB 0.088 38.087 38.000 -0.002 0.000 1.082 15 I HN -0.711 7.397 8.210 0.021 0.114 0.420 16 F N -1.407 118.402 119.950 -0.235 0.000 2.216 16 F HA -0.205 4.188 4.527 -0.224 0.000 0.300 16 F C 1.208 176.940 175.800 -0.112 0.000 1.085 16 F CA 1.376 59.249 58.000 -0.211 0.000 1.326 16 F CB 0.542 39.380 39.000 -0.269 0.000 1.027 16 F HN -0.765 7.756 8.300 0.368 0.000 0.497 17 G N -4.091 104.758 108.800 0.082 0.000 2.414 17 G HA2 -0.264 3.697 3.960 0.002 0.000 0.191 17 G HA3 -0.264 3.706 3.960 0.016 0.000 0.191 17 G C -1.172 173.730 174.900 0.004 0.000 1.082 17 G CA -0.299 44.814 45.100 0.021 0.000 0.785 17 G HN -0.536 7.782 8.290 0.086 0.023 0.484 18 K N -5.307 115.095 120.400 0.003 0.000 3.069 18 K HA -0.637 3.678 4.320 -0.010 0.000 0.267 18 K C -1.053 175.532 176.600 -0.026 0.000 1.082 18 K CA 0.840 57.120 56.287 -0.012 0.000 0.782 18 K CB -2.118 30.374 32.500 -0.014 0.000 1.230 18 K HN 0.072 8.329 8.250 0.012 0.000 0.488 19 Q N -1.023 118.760 119.800 -0.028 0.000 2.465 19 Q HA 0.043 4.331 4.340 -0.086 0.000 0.237 19 Q C -0.102 175.882 176.000 -0.027 0.000 1.051 19 Q CA -0.932 54.830 55.803 -0.068 0.000 0.874 19 Q CB -0.007 28.640 28.738 -0.152 0.000 1.207 19 Q HN -0.676 7.575 8.270 -0.000 0.019 0.508 20 R N 3.430 123.919 120.500 -0.017 0.000 2.120 20 R HA -0.253 4.275 4.340 0.019 -0.177 0.234 20 R C -0.728 175.590 176.300 0.030 0.000 1.123 20 R CA 2.358 58.464 56.100 0.009 0.000 0.975 20 R CB 0.809 31.108 30.300 -0.000 0.000 0.866 20 R HN 0.045 8.298 8.270 -0.028 0.000 0.446 21 V N -4.878 115.051 119.914 0.026 0.000 2.623 21 V HA 0.501 4.864 4.120 0.080 -0.195 0.304 21 V C -1.703 174.457 176.094 0.111 0.000 1.054 21 V CA -1.687 60.650 62.300 0.062 0.000 0.882 21 V CB 2.521 34.362 31.823 0.031 0.000 1.002 21 V HN -0.833 7.328 8.190 -0.011 0.023 0.424 22 H N 8.835 127.977 119.070 0.120 0.000 2.771 22 H HA 0.373 4.993 4.556 0.107 0.000 0.361 22 H C -1.617 173.795 175.328 0.139 0.000 1.108 22 H CA -1.616 54.518 56.048 0.144 0.000 1.201 22 H CB 4.412 34.305 29.762 0.219 0.000 1.681 22 H HN 1.062 9.396 8.280 0.266 0.106 0.534 23 K N 5.105 125.691 120.400 0.309 0.000 2.143 23 K HA 0.528 5.163 4.320 0.144 -0.229 0.272 23 K C -1.012 175.635 176.600 0.079 0.000 1.001 23 K CA -0.650 55.731 56.287 0.158 0.000 0.915 23 K CB 1.422 34.001 32.500 0.132 0.000 1.047 23 K HN 0.250 8.776 8.250 0.460 0.000 0.458 24 I N 3.585 124.206 120.570 0.085 0.000 2.646 24 I HA 0.247 4.441 4.170 0.041 0.000 0.299 24 I C -1.745 174.419 176.117 0.078 0.000 1.036 24 I CA -2.818 58.528 61.300 0.078 0.000 1.074 24 I CB 2.910 40.981 38.000 0.119 0.000 1.258 24 I HN 0.607 8.876 8.210 0.099 0.000 0.430 25 K N 3.066 123.521 120.400 0.092 0.000 2.471 25 K HA 0.397 4.868 4.320 0.038 -0.128 0.252 25 K C -1.746 174.875 176.600 0.035 0.000 0.938 25 K CA -1.321 55.003 56.287 0.062 0.000 0.796 25 K CB 2.223 34.758 32.500 0.059 0.000 1.161 25 K HN 0.077 8.401 8.250 0.125 0.000 0.425 26 M N 3.196 122.738 119.600 -0.096 0.000 2.465 26 M HA 0.240 4.393 4.480 -0.546 0.000 0.316 26 M C -1.450 174.759 176.300 -0.152 0.000 1.121 26 M CA 0.008 55.113 55.300 -0.326 0.000 0.934 26 M CB 3.855 36.201 32.600 -0.423 0.000 1.692 26 M HN 0.284 8.541 8.290 -0.054 0.000 0.444 27 D N 1.758 122.081 120.400 -0.128 0.000 2.402 27 D HA 0.234 4.848 4.640 -0.043 0.000 0.252 27 D C -1.230 175.052 176.300 -0.030 0.000 1.294 27 D CA 0.588 54.562 54.000 -0.044 0.000 0.948 27 D CB 1.286 42.087 40.800 0.002 0.000 1.202 27 D HN 0.215 8.476 8.370 -0.181 0.000 0.561 28 K N 2.678 123.058 120.400 -0.033 0.000 2.971 28 K HA 0.160 4.479 4.320 -0.000 0.000 0.223 28 K C -1.140 175.454 176.600 -0.010 0.000 1.864 28 K CA 0.479 56.757 56.287 -0.014 0.000 1.245 28 K CB 1.075 33.565 32.500 -0.017 0.000 2.182 28 K HN 0.265 8.491 8.250 -0.040 0.000 0.504 29 E N -1.041 119.150 120.200 -0.015 0.000 2.446 29 E HA 0.162 4.507 4.350 -0.008 0.000 0.267 29 E C -1.098 175.493 176.600 -0.015 0.000 0.955 29 E CA -1.107 55.287 56.400 -0.011 0.000 0.842 29 E CB 2.368 32.065 29.700 -0.007 0.000 1.504 29 E HN -0.421 7.925 8.360 -0.023 0.000 0.438 30 D N -0.955 119.437 120.400 -0.013 0.000 2.106 30 D HA 0.073 4.703 4.640 -0.017 0.000 0.203 30 D C -0.193 176.094 176.300 -0.022 0.000 0.977 30 D CA 2.118 56.108 54.000 -0.017 0.000 0.844 30 D CB -1.032 39.759 40.800 -0.015 0.000 1.002 30 D HN 0.229 8.592 8.370 -0.011 0.000 0.461 31 P HA 0.015 4.413 4.420 -0.036 0.000 0.231 31 P C -1.750 175.538 177.300 -0.020 0.000 1.756 31 P CA -0.527 62.557 63.100 -0.026 0.000 0.990 31 P CB -1.899 29.789 31.700 -0.021 0.000 1.973 32 V N 3.953 123.855 119.914 -0.021 0.000 2.439 32 V HA -0.059 4.060 4.120 -0.002 0.000 0.271 32 V C -0.344 175.752 176.094 0.003 0.000 1.040 32 V CA -0.120 62.175 62.300 -0.009 0.000 1.002 32 V CB -0.134 31.680 31.823 -0.016 0.000 1.000 32 V HN 0.359 8.463 8.190 -0.026 0.071 0.477 33 T N 4.396 118.968 114.554 0.029 0.000 2.849 33 T HA 0.111 4.477 4.350 0.027 0.000 0.284 33 T C 1.092 175.874 174.700 0.136 0.000 1.004 33 T CA -1.469 60.668 62.100 0.061 0.000 1.021 33 T CB 1.547 70.452 68.868 0.062 0.000 1.013 33 T HN 0.064 8.322 8.240 0.030 0.000 0.527 34 V N 1.845 121.898 119.914 0.230 0.000 2.469 34 V HA -0.346 3.961 4.120 0.313 0.000 0.251 34 V C 0.702 176.998 176.094 0.336 0.000 1.064 34 V CA 2.914 65.424 62.300 0.350 0.000 1.066 34 V CB -0.033 32.123 31.823 0.555 0.000 0.667 34 V HN 0.315 8.640 8.190 0.225 0.000 0.461 35 G N -2.989 105.990 108.800 0.298 0.000 2.462 35 G HA2 -0.408 3.777 3.960 0.375 0.000 0.220 35 G HA3 -0.408 3.689 3.960 0.227 0.000 0.220 35 G C 0.678 175.706 174.900 0.213 0.000 1.121 35 G CA 2.120 47.388 45.100 0.280 0.000 0.758 35 G HN 0.481 8.902 8.290 0.250 0.019 0.559 36 D N 1.536 122.035 120.400 0.164 0.000 2.123 36 D HA -0.141 4.573 4.640 0.124 0.000 0.200 36 D C 1.944 178.328 176.300 0.140 0.000 0.976 36 D CA 3.893 57.966 54.000 0.123 0.000 0.831 36 D CB -0.006 40.833 40.800 0.065 0.000 0.974 36 D HN -0.467 7.847 8.370 0.158 0.151 0.469 37 L N 0.302 121.618 121.223 0.156 0.000 1.990 37 L HA -0.326 4.087 4.340 0.121 0.000 0.213 37 L C 1.760 178.764 176.870 0.223 0.000 1.072 37 L CA 3.255 58.198 54.840 0.173 0.000 0.755 37 L CB -0.426 41.751 42.059 0.197 0.000 0.889 37 L HN -0.831 7.416 8.230 0.167 0.083 0.432 38 I N -2.508 118.214 120.570 0.253 0.000 2.264 38 I HA -0.628 3.704 4.170 0.271 0.000 0.248 38 I C 1.954 178.207 176.117 0.226 0.000 1.111 38 I CA 4.074 65.537 61.300 0.271 0.000 1.382 38 I CB -0.665 37.525 38.000 0.316 0.000 1.060 38 I HN -0.593 7.779 8.210 0.270 0.000 0.418 39 D N 0.059 120.582 120.400 0.205 0.000 2.123 39 D HA -0.330 4.400 4.640 0.150 0.000 0.196 39 D C 2.941 179.343 176.300 0.169 0.000 0.992 39 D CA 3.550 57.652 54.000 0.170 0.000 0.833 39 D CB -0.046 40.847 40.800 0.155 0.000 0.954 39 D HN -0.652 7.748 8.370 0.209 0.095 0.455 40 H N 1.649 120.755 119.070 0.059 0.000 2.387 40 H HA -0.194 4.371 4.556 0.014 0.000 0.299 40 H C 2.357 177.678 175.328 -0.012 0.000 1.099 40 H CA 3.029 59.092 56.048 0.024 0.000 1.315 40 H CB -0.016 29.765 29.762 0.032 0.000 1.380 40 H HN -0.064 8.307 8.280 0.286 0.081 0.513 41 I N -3.651 116.967 120.570 0.080 0.000 2.493 41 I HA -0.314 3.782 4.170 -0.124 0.000 0.254 41 I C 1.357 177.395 176.117 -0.131 0.000 1.160 41 I CA 2.168 63.432 61.300 -0.059 0.000 1.445 41 I CB -0.946 37.046 38.000 -0.014 0.000 1.086 41 I HN -0.466 7.738 8.210 0.164 0.104 0.433 42 V N -2.982 116.913 119.914 -0.031 0.000 3.650 42 V HA -0.202 3.867 4.120 -0.085 0.000 0.271 42 V C 0.245 176.308 176.094 -0.050 0.000 1.281 42 V CA 2.324 64.606 62.300 -0.030 0.000 1.120 42 V CB 0.014 31.878 31.823 0.068 0.000 0.856 42 V HN -0.781 7.294 8.190 0.041 0.140 0.443 43 S N -0.216 115.442 115.700 -0.070 0.000 2.440 43 S HA 0.009 4.446 4.470 -0.054 0.000 0.194 43 S C 1.005 175.521 174.600 -0.140 0.000 0.952 43 S CA 2.291 60.441 58.200 -0.083 0.000 0.898 43 S CB 0.496 63.661 63.200 -0.057 0.000 0.875 43 S HN -0.420 7.677 8.310 -0.072 0.169 0.581 44 T N -1.451 112.967 114.554 -0.227 0.000 2.894 44 T HA -0.051 4.199 4.350 -0.167 0.000 0.258 44 T C 1.841 176.407 174.700 -0.222 0.000 1.043 44 T CA 1.069 63.032 62.100 -0.229 0.000 1.141 44 T CB 0.423 69.110 68.868 -0.301 0.000 0.873 44 T HN -0.515 7.542 8.240 -0.305 0.000 0.449 45 M N 1.560 121.003 119.600 -0.261 0.000 2.065 45 M HA -0.282 4.049 4.480 -0.249 0.000 0.259 45 M C 0.002 176.127 176.300 -0.292 0.000 1.069 45 M CA 2.383 57.520 55.300 -0.273 0.000 1.110 45 M CB 0.470 32.894 32.600 -0.294 0.000 1.328 45 M HN -0.671 7.440 8.290 -0.298 0.000 0.405 46 I N -3.546 116.857 120.570 -0.277 0.000 2.569 46 I HA -0.001 4.007 4.170 -0.269 0.000 0.296 46 I C -2.102 173.914 176.117 -0.168 0.000 1.028 46 I CA -0.522 60.620 61.300 -0.263 0.000 1.082 46 I CB 1.884 39.686 38.000 -0.332 0.000 1.264 46 I HN -0.585 7.477 8.210 -0.247 0.000 0.429 47 N N 3.141 121.757 118.700 -0.139 0.000 2.785 47 N HA 0.089 4.780 4.740 -0.082 0.000 0.224 47 N C -1.939 173.524 175.510 -0.079 0.000 1.448 47 N CA 0.059 53.052 53.050 -0.095 0.000 0.748 47 N CB 1.538 39.973 38.487 -0.087 0.000 1.385 47 N HN 0.131 8.420 8.380 -0.153 0.000 0.538 48 N N 0.562 119.219 118.700 -0.072 0.000 2.647 48 N HA 0.251 4.963 4.740 -0.047 0.000 0.259 48 N C -2.550 172.934 175.510 -0.042 0.000 1.098 48 N CA -1.240 51.776 53.050 -0.057 0.000 0.984 48 N CB 2.823 41.270 38.487 -0.067 0.000 1.683 48 N HN -0.324 8.011 8.380 -0.075 0.000 0.501 49 P HA 0.204 4.618 4.420 -0.010 0.000 0.241 49 P C -1.850 175.441 177.300 -0.015 0.000 1.760 49 P CA 0.415 63.505 63.100 -0.016 0.000 1.081 49 P CB -1.125 30.568 31.700 -0.012 0.000 1.975 50 N N 0.436 119.125 118.700 -0.019 0.000 2.403 50 N HA 0.016 4.752 4.740 -0.007 0.000 0.321 50 N C -0.247 175.251 175.510 -0.019 0.000 0.721 50 N CA 1.833 54.872 53.050 -0.017 0.000 0.574 50 N CB 2.083 40.554 38.487 -0.026 0.000 2.381 50 N HN 0.137 8.453 8.380 -0.023 0.050 1.152 51 D N 0.257 120.630 120.400 -0.045 0.000 2.259 51 D HA 0.014 4.626 4.640 -0.047 0.000 0.216 51 D C 1.438 177.714 176.300 -0.041 0.000 0.961 51 D CA 2.436 56.394 54.000 -0.069 0.000 0.878 51 D CB 0.078 40.791 40.800 -0.146 0.000 1.009 51 D HN -0.511 7.825 8.370 -0.056 0.000 0.490 52 V N 0.006 119.901 119.914 -0.033 0.000 2.599 52 V HA -0.249 3.909 4.120 0.063 0.000 0.245 52 V C 1.172 177.316 176.094 0.085 0.000 1.046 52 V CA 3.190 65.509 62.300 0.030 0.000 1.065 52 V CB 0.236 32.054 31.823 -0.007 0.000 0.703 52 V HN -0.791 7.369 8.190 -0.051 0.000 0.464 53 S N -0.295 115.431 115.700 0.043 0.000 2.383 53 S HA -0.293 4.290 4.470 0.041 -0.088 0.229 53 S C 1.236 175.873 174.600 0.061 0.000 1.030 53 S CA 3.213 61.439 58.200 0.043 0.000 1.002 53 S CB 0.173 63.385 63.200 0.021 0.000 0.829 53 S HN -0.395 7.925 8.310 0.017 0.000 0.467 54 I N -5.210 115.406 120.570 0.078 0.000 2.500 54 I HA -0.166 4.043 4.170 0.064 0.000 0.252 54 I C 1.323 177.531 176.117 0.152 0.000 1.142 54 I CA 1.967 63.322 61.300 0.092 0.000 1.451 54 I CB -0.005 38.044 38.000 0.082 0.000 1.093 54 I HN -0.742 7.496 8.210 0.066 0.012 0.430 55 F N 1.545 121.500 119.950 0.008 0.000 2.094 55 F HA -0.129 4.419 4.527 0.036 0.000 0.291 55 F C -1.235 174.586 175.800 0.035 0.000 1.109 55 F CA 2.600 60.614 58.000 0.022 0.000 1.221 55 F CB 1.824 40.827 39.000 0.006 0.000 1.014 55 F HN -1.042 7.314 8.300 0.266 0.104 0.473 56 I N -4.510 116.123 120.570 0.104 0.000 2.412 56 I HA 0.090 4.211 4.170 -0.081 0.000 0.296 56 I C -2.206 173.926 176.117 0.025 0.000 0.987 56 I CA -2.105 59.205 61.300 0.016 0.000 1.180 56 I CB 0.438 38.486 38.000 0.080 0.000 1.340 56 I HN 0.180 8.415 8.210 0.220 0.106 0.455 57 E N 5.812 126.015 120.200 0.006 0.000 2.255 57 E HA 0.196 4.558 4.350 0.020 0.000 0.245 57 E C -1.696 174.915 176.600 0.017 0.000 0.909 57 E CA -1.628 54.780 56.400 0.014 0.000 0.747 57 E CB 2.168 31.873 29.700 0.008 0.000 1.215 57 E HN 0.596 8.823 8.360 -0.011 0.127 0.424 58 D N 5.444 125.857 120.400 0.022 0.000 2.927 58 D HA -0.323 4.331 4.640 0.023 0.000 0.236 58 D C -0.918 175.398 176.300 0.027 0.000 1.163 58 D CA 1.396 55.409 54.000 0.022 0.000 0.801 58 D CB -0.402 40.408 40.800 0.018 0.000 0.975 58 D HN 0.624 9.008 8.370 0.023 0.000 0.413 59 D N -3.789 116.631 120.400 0.034 0.000 2.882 59 D HA -0.306 4.365 4.640 0.053 0.000 0.229 59 D C -1.709 174.618 176.300 0.045 0.000 1.167 59 D CA 1.384 55.410 54.000 0.044 0.000 0.759 59 D CB -0.146 40.678 40.800 0.040 0.000 1.088 59 D HN 0.083 8.474 8.370 0.035 0.000 0.425 60 S N -3.073 112.648 115.700 0.034 0.000 2.668 60 S HA 0.164 4.664 4.470 0.050 0.000 0.277 60 S C -1.061 173.539 174.600 0.001 0.000 1.170 60 S CA -0.614 57.604 58.200 0.031 0.000 0.994 60 S CB 2.531 65.747 63.200 0.027 0.000 1.051 60 S HN -0.517 7.681 8.310 0.027 0.128 0.484 61 I N 5.158 125.722 120.570 -0.011 0.000 2.892 61 I HA -0.217 3.965 4.170 -0.204 -0.134 0.287 61 I C 0.644 176.710 176.117 -0.084 0.000 1.205 61 I CA 1.265 62.495 61.300 -0.117 0.000 1.409 61 I CB 0.662 38.578 38.000 -0.140 0.000 1.367 61 I HN 0.392 8.627 8.210 0.041 0.000 0.597 62 R N 6.088 126.508 120.500 -0.133 0.000 2.296 62 R HA 0.329 4.652 4.340 -0.028 0.000 0.323 62 R C -1.861 174.420 176.300 -0.032 0.000 1.067 62 R CA -2.228 53.838 56.100 -0.057 0.000 0.946 62 R CB 0.460 30.737 30.300 -0.038 0.000 0.991 62 R HN 0.023 8.145 8.270 -0.247 0.000 0.448 63 P HA -0.206 4.230 4.420 0.027 0.000 0.258 63 P C -0.012 177.301 177.300 0.021 0.000 1.187 63 P CA 0.935 64.046 63.100 0.018 0.000 0.767 63 P CB 0.123 31.836 31.700 0.021 0.000 0.770 64 G N 2.509 111.325 108.800 0.027 0.000 2.705 64 G HA2 -0.246 3.734 3.960 0.033 0.000 0.193 64 G HA3 -0.246 3.735 3.960 0.035 0.000 0.193 64 G C -0.753 174.173 174.900 0.043 0.000 1.015 64 G CA -0.183 44.937 45.100 0.034 0.000 0.743 64 G HN -0.073 8.235 8.290 0.030 0.000 0.476 65 I N 3.284 123.879 120.570 0.042 0.000 2.533 65 I HA -0.165 4.171 4.170 0.120 -0.094 0.284 65 I C -0.561 175.578 176.117 0.035 0.000 1.109 65 I CA 1.484 62.834 61.300 0.084 0.000 1.412 65 I CB -0.065 37.999 38.000 0.106 0.000 1.396 65 I HN -0.722 7.499 8.210 0.019 0.000 0.543 66 I N 8.874 129.461 120.570 0.027 0.000 2.532 66 I HA 0.058 4.182 4.170 -0.076 0.000 0.292 66 I C -0.655 175.275 176.117 -0.313 0.000 1.014 66 I CA 0.154 61.404 61.300 -0.084 0.000 1.340 66 I CB 1.401 39.370 38.000 -0.052 0.000 1.422 66 I HN 0.784 8.940 8.210 0.079 0.101 0.528 67 T N 7.868 122.143 114.554 -0.464 0.000 3.187 67 T HA 0.347 4.174 4.350 -1.230 -0.215 0.328 67 T C -1.483 172.911 174.700 -0.509 0.000 0.951 67 T CA -0.220 61.329 62.100 -0.919 0.000 1.049 67 T CB 0.671 68.673 68.868 -1.443 0.000 1.015 67 T HN 0.124 8.202 8.240 -0.270 0.000 0.461 68 L N 6.555 127.529 121.223 -0.415 0.000 2.261 68 L HA 0.506 4.935 4.340 -0.171 -0.192 0.289 68 L C -0.807 175.922 176.870 -0.235 0.000 1.059 68 L CA -0.843 53.854 54.840 -0.238 0.000 0.816 68 L CB 0.840 42.797 42.059 -0.170 0.000 1.191 68 L HN 0.774 8.618 8.230 -0.468 0.105 0.431 69 I N 0.263 120.722 120.570 -0.184 0.000 2.307 69 I HA 0.225 4.276 4.170 -0.198 0.000 0.289 69 I C -1.384 174.634 176.117 -0.165 0.000 1.021 69 I CA -1.007 60.166 61.300 -0.210 0.000 1.224 69 I CB -0.044 37.761 38.000 -0.324 0.000 1.376 69 I HN 0.446 8.573 8.210 -0.139 0.000 0.470 70 N N 6.486 125.124 118.700 -0.103 0.000 2.756 70 N HA -0.383 4.342 4.740 -0.026 0.000 0.248 70 N C -0.753 174.729 175.510 -0.047 0.000 1.062 70 N CA 1.388 54.409 53.050 -0.047 0.000 0.696 70 N CB -1.331 37.148 38.487 -0.012 0.000 0.946 70 N HN 0.347 8.669 8.380 -0.097 0.000 0.548 71 D N -6.841 113.523 120.400 -0.060 0.000 2.945 71 D HA -0.419 4.187 4.640 -0.058 0.000 0.225 71 D C -1.606 174.664 176.300 -0.050 0.000 1.158 71 D CA 1.994 55.964 54.000 -0.050 0.000 0.805 71 D CB -0.171 40.610 40.800 -0.031 0.000 1.098 71 D HN 0.458 8.784 8.370 -0.074 0.000 0.426 72 T N -4.934 109.580 114.554 -0.066 0.000 2.887 72 T HA 0.166 4.490 4.350 -0.043 0.000 0.292 72 T C -1.765 172.899 174.700 -0.061 0.000 1.087 72 T CA -2.306 59.760 62.100 -0.057 0.000 1.009 72 T CB 3.863 72.697 68.868 -0.056 0.000 1.203 72 T HN -0.544 7.504 8.240 -0.086 0.140 0.518 73 D N 1.286 121.664 120.400 -0.038 0.000 2.345 73 D HA 0.020 4.649 4.640 -0.019 0.000 0.247 73 D C 0.412 176.730 176.300 0.030 0.000 1.108 73 D CA 1.278 55.272 54.000 -0.010 0.000 0.894 73 D CB 0.923 41.720 40.800 -0.005 0.000 1.203 73 D HN 0.186 8.535 8.370 -0.034 0.000 0.430 74 W N 4.476 125.677 121.300 -0.166 0.000 2.354 74 W HA -0.389 4.144 4.660 -0.213 0.000 0.315 74 W C 0.836 177.293 176.519 -0.104 0.000 1.206 74 W CA 4.797 62.041 57.345 -0.167 0.000 1.290 74 W CB 0.622 29.977 29.460 -0.174 0.000 1.152 74 W HN -0.007 8.266 8.180 0.155 0.000 0.489 75 E N -1.479 118.731 120.200 0.017 0.000 2.265 75 E HA -0.317 3.898 4.350 -0.225 0.000 0.196 75 E C 2.044 178.583 176.600 -0.103 0.000 0.996 75 E CA 2.090 58.430 56.400 -0.100 0.000 0.832 75 E CB -1.440 28.247 29.700 -0.021 0.000 0.756 75 E HN 0.023 8.467 8.360 0.139 0.000 0.491 76 L N -1.562 119.623 121.223 -0.064 0.000 1.990 76 L HA -0.278 4.035 4.340 -0.044 0.000 0.213 76 L C 1.233 178.061 176.870 -0.069 0.000 1.072 76 L CA 2.586 57.393 54.840 -0.055 0.000 0.755 76 L CB -1.171 40.864 42.059 -0.039 0.000 0.889 76 L HN -0.175 7.889 8.230 -0.034 0.145 0.432 77 E N -1.944 118.198 120.200 -0.096 0.000 2.011 77 E HA -0.094 4.237 4.350 -0.032 0.000 0.191 77 E C 0.751 177.285 176.600 -0.111 0.000 0.979 77 E CA 1.526 57.882 56.400 -0.073 0.000 0.822 77 E CB 0.969 30.646 29.700 -0.039 0.000 0.782 77 E HN -0.541 7.748 8.360 -0.119 0.000 0.459 78 G N -4.658 104.013 108.800 -0.216 0.000 4.783 78 G HA2 0.032 3.865 3.960 -0.212 0.000 0.225 78 G HA3 0.032 3.896 3.960 -0.160 0.000 0.225 78 G C -0.693 173.950 174.900 -0.429 0.000 1.572 78 G CA 0.082 45.037 45.100 -0.241 0.000 1.037 78 G HN -0.535 7.574 8.290 -0.302 0.000 0.487 79 E N -0.542 119.165 120.200 -0.821 0.000 3.989 79 E HA -0.704 1.797 4.350 -3.082 0.000 0.213 79 E C -0.736 175.185 176.600 -1.132 0.000 1.243 79 E CA 3.153 58.553 56.400 -1.668 0.000 2.156 79 E CB -0.909 28.141 29.700 -1.084 0.000 1.852 79 E HN -0.172 7.739 8.360 -0.748 0.000 0.298 80 K N -1.721 118.401 120.400 -0.463 0.000 2.358 80 K HA -0.031 4.327 4.320 0.063 0.000 0.197 80 K C 0.077 176.659 176.600 -0.031 0.000 1.025 80 K CA 0.044 56.281 56.287 -0.084 0.000 1.104 80 K CB 0.438 32.942 32.500 0.008 0.000 0.855 80 K HN -0.176 7.808 8.250 -0.420 0.014 0.531 81 D N 0.104 120.452 120.400 -0.087 0.000 2.538 81 D HA 0.010 4.640 4.640 -0.018 0.000 0.234 81 D C -1.383 174.943 176.300 0.042 0.000 1.191 81 D CA 0.616 54.598 54.000 -0.030 0.000 0.828 81 D CB -0.374 40.391 40.800 -0.058 0.000 0.981 81 D HN -0.309 7.739 8.370 -0.193 0.205 0.490 82 Y N -0.135 120.134 120.300 -0.052 0.000 2.376 82 Y HA 0.144 4.683 4.550 -0.018 0.000 0.326 82 Y C -2.152 173.767 175.900 0.032 0.000 0.970 82 Y CA -1.436 56.659 58.100 -0.009 0.000 1.248 82 Y CB 1.397 39.861 38.460 0.007 0.000 1.117 82 Y HN -0.617 7.643 8.280 0.148 0.109 0.476 83 I N 6.585 126.916 120.570 -0.398 0.000 2.648 83 I HA -0.205 3.883 4.170 -0.137 0.000 0.284 83 I C 0.416 176.259 176.117 -0.456 0.000 1.153 83 I CA -0.936 60.176 61.300 -0.312 0.000 1.426 83 I CB -0.618 37.244 38.000 -0.231 0.000 1.381 83 I HN 0.392 8.381 8.210 -0.368 0.000 0.571 84 L N 7.977 129.112 121.223 -0.147 0.000 2.461 84 L HA -0.123 4.257 4.340 0.067 0.000 0.259 84 L C -0.562 176.263 176.870 -0.076 0.000 1.248 84 L CA 1.079 55.899 54.840 -0.034 0.000 0.823 84 L CB 0.480 42.565 42.059 0.043 0.000 1.111 84 L HN 0.598 8.671 8.230 -0.068 0.116 0.516 85 E N -1.215 118.992 120.200 0.011 0.000 2.558 85 E HA 0.105 4.446 4.350 -0.015 0.000 0.345 85 E C -1.853 174.771 176.600 0.039 0.000 0.928 85 E CA -0.910 55.494 56.400 0.007 0.000 0.774 85 E CB 2.021 31.720 29.700 -0.002 0.000 1.462 85 E HN 0.077 8.478 8.360 0.069 0.000 0.387 86 D N 2.684 123.100 120.400 0.026 0.000 2.570 86 D HA -0.340 4.471 4.640 0.041 -0.146 0.243 86 D C 0.891 177.212 176.300 0.036 0.000 1.171 86 D CA 1.025 55.044 54.000 0.032 0.000 0.879 86 D CB -0.333 40.480 40.800 0.021 0.000 1.143 86 D HN 0.122 8.499 8.370 0.013 0.000 0.511 87 G N 3.457 112.283 108.800 0.044 0.000 2.141 87 G HA2 -0.445 3.538 3.960 0.039 0.000 0.164 87 G HA3 -0.445 3.536 3.960 0.035 0.000 0.164 87 G C -1.098 173.832 174.900 0.050 0.000 1.009 87 G CA -0.384 44.741 45.100 0.042 0.000 0.677 87 G HN 0.350 8.670 8.290 0.050 0.000 0.508 88 D N -0.096 120.344 120.400 0.066 0.000 2.332 88 D HA 0.217 4.900 4.640 0.073 0.000 0.252 88 D C -1.678 174.656 176.300 0.056 0.000 1.050 88 D CA -0.837 53.210 54.000 0.078 0.000 0.970 88 D CB 2.218 43.096 40.800 0.130 0.000 1.141 88 D HN -0.704 7.708 8.370 0.070 0.000 0.485 89 I N 1.638 122.231 120.570 0.038 0.000 2.464 89 I HA 0.355 4.700 4.170 0.015 -0.165 0.277 89 I C -1.090 175.014 176.117 -0.023 0.000 1.040 89 I CA -2.218 59.088 61.300 0.009 0.000 1.153 89 I CB -0.956 37.044 38.000 0.000 0.000 1.274 89 I HN 0.017 8.253 8.210 0.042 0.000 0.469 90 I N 7.437 127.990 120.570 -0.029 0.000 2.499 90 I HA 0.360 4.576 4.170 -0.116 -0.116 0.296 90 I C -0.318 175.710 176.117 -0.148 0.000 0.992 90 I CA -2.151 59.097 61.300 -0.087 0.000 1.297 90 I CB 0.627 38.608 38.000 -0.033 0.000 1.410 90 I HN -0.230 7.980 8.210 -0.001 0.000 0.507 91 S N 2.922 118.476 115.700 -0.244 0.000 2.538 91 S HA 0.423 4.892 4.470 -0.226 -0.134 0.288 91 S C -1.433 172.918 174.600 -0.415 0.000 1.108 91 S CA -0.935 57.110 58.200 -0.258 0.000 0.971 91 S CB 2.723 65.814 63.200 -0.182 0.000 1.041 91 S HN 0.462 8.590 8.310 -0.302 0.000 0.483 92 F N 2.884 122.576 119.950 -0.429 0.000 2.532 92 F HA 0.599 5.154 4.527 -0.247 -0.176 0.321 92 F C -0.651 175.068 175.800 -0.134 0.000 1.089 92 F CA -0.925 56.881 58.000 -0.324 0.000 0.926 92 F CB 4.786 43.479 39.000 -0.511 0.000 1.168 92 F HN 1.125 9.171 8.300 -0.219 0.123 0.459 93 T N -0.196 114.423 114.554 0.109 0.000 2.816 93 T HA 0.396 4.915 4.350 0.107 -0.105 0.299 93 T C -1.564 173.212 174.700 0.126 0.000 1.230 93 T CA -1.180 60.975 62.100 0.091 0.000 1.007 93 T CB 2.853 71.731 68.868 0.017 0.000 1.289 93 T HN 0.661 8.832 8.240 0.077 0.115 0.508 94 S N 0.648 116.409 115.700 0.101 0.000 2.668 94 S HA 0.220 4.750 4.470 0.100 0.000 0.277 94 S C -0.261 174.383 174.600 0.073 0.000 1.170 94 S CA -0.288 57.971 58.200 0.098 0.000 0.994 94 S CB 1.380 64.648 63.200 0.113 0.000 1.051 94 S HN 0.181 8.541 8.310 0.083 0.000 0.484 95 T N 10.505 125.097 114.554 0.064 0.000 3.419 95 T HA 0.116 4.504 4.350 0.064 0.000 0.228 95 T C -1.183 173.557 174.700 0.067 0.000 0.939 95 T CA -0.696 61.439 62.100 0.059 0.000 0.992 95 T CB -1.454 67.440 68.868 0.044 0.000 1.186 95 T HN 0.601 8.878 8.240 0.061 0.000 0.612 96 L N 2.056 123.326 121.223 0.078 0.000 2.470 96 L HA 0.279 4.670 4.340 0.085 0.000 0.268 96 L C -1.894 175.038 176.870 0.103 0.000 0.964 96 L CA 0.202 55.090 54.840 0.081 0.000 0.839 96 L CB 2.454 44.547 42.059 0.058 0.000 1.276 96 L HN -0.672 7.524 8.230 0.077 0.081 0.403 97 H N 5.100 124.186 119.070 0.026 0.000 3.172 97 H HA 0.242 4.813 4.556 0.026 0.000 0.322 97 H C -0.014 175.326 175.328 0.019 0.000 1.003 97 H CA 0.397 56.458 56.048 0.023 0.000 1.466 97 H CB 0.838 30.611 29.762 0.020 0.000 1.673 97 H HN 0.276 8.656 8.280 0.166 0.000 0.512 98 G N 3.711 112.626 108.800 0.191 0.000 3.445 98 G HA2 -0.243 3.779 3.960 0.103 0.000 0.634 98 G HA3 -0.243 3.844 3.960 0.212 0.000 0.634 98 G C -0.001 174.953 174.900 0.089 0.000 0.909 98 G CA -0.184 45.010 45.100 0.156 0.000 0.740 98 G HN 0.145 8.451 8.290 0.026 0.000 0.441 99 G N 0.000 108.833 108.800 0.055 0.000 5.446 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 3.985 3.960 0.042 0.000 0.244 99 G CA 0.000 45.125 45.100 0.041 0.000 0.502 99 G HN 0.000 8.318 8.290 0.046 0.000 0.925