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 1t0g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGHHHHHHLE EFTAEQLSQY NGTDESKPIY VAIKGRVFDV TTGKSFYGSG DATA SEQUENCE GDYSMFAGKD ASRALGKMSK NEEDVSPSLE GLTEKEINTL NDWETKFEAK DATA SEQUENCE YPVVGRVVS 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 4.462 4.480 -0.029 0.000 0.227 1 M C 0.000 176.262 176.300 -0.063 0.000 1.140 1 M CA 0.000 55.271 55.300 -0.049 0.000 0.988 1 M CB 0.000 32.555 32.600 -0.074 0.000 1.302 2 G N -0.049 108.703 108.800 -0.080 0.000 3.257 2 G HA2 0.313 4.263 3.960 -0.016 0.000 0.205 2 G HA3 0.313 4.268 3.960 -0.007 0.000 0.205 2 G C -1.710 173.077 174.900 -0.187 0.000 1.234 2 G CA -0.005 45.061 45.100 -0.058 0.000 0.918 2 G HN 0.029 8.277 8.290 -0.070 0.000 0.602 3 H N 1.278 120.323 119.070 -0.041 0.000 2.658 3 H HA 0.290 4.751 4.556 -0.159 0.000 0.337 3 H C -0.360 174.965 175.328 -0.005 0.000 1.009 3 H CA -0.580 55.413 56.048 -0.091 0.000 1.231 3 H CB 1.909 31.606 29.762 -0.108 0.000 1.508 3 H HN 0.031 8.564 8.280 0.128 -0.176 0.517 4 H N 3.319 122.491 119.070 0.170 0.000 3.289 4 H HA -0.011 4.684 4.556 0.231 0.000 0.248 4 H C -0.916 174.559 175.328 0.245 0.000 1.175 4 H CA 0.268 56.430 56.048 0.190 0.000 1.496 4 H CB -1.119 28.709 29.762 0.110 0.000 1.571 4 H HN 0.516 8.593 8.280 -0.339 0.000 0.495 5 H N 6.351 125.575 119.070 0.256 0.000 2.643 5 H HA 0.051 4.712 4.556 0.175 0.000 0.229 5 H C -2.727 172.743 175.328 0.238 0.000 1.410 5 H CA -0.254 55.905 56.048 0.184 0.000 1.458 5 H CB 0.514 30.330 29.762 0.090 0.000 1.792 5 H HN 0.074 8.608 8.280 0.423 0.000 0.563 6 H N -0.251 118.854 119.070 0.058 0.000 3.059 6 H HA 0.376 4.981 4.556 0.024 -0.034 0.302 6 H C -1.854 173.514 175.328 0.066 0.000 1.264 6 H CA -0.368 55.699 56.048 0.032 0.000 1.615 6 H CB 0.743 30.499 29.762 -0.010 0.000 1.795 6 H HN -0.374 8.025 8.280 0.198 0.000 0.556 7 H N 4.585 123.600 119.070 -0.092 0.000 3.007 7 H HA 0.094 4.546 4.556 -0.175 0.000 0.251 7 H C -1.429 173.903 175.328 0.006 0.000 1.188 7 H CA -0.019 55.964 56.048 -0.109 0.000 1.017 7 H CB 1.036 30.727 29.762 -0.119 0.000 1.805 7 H HN -0.044 8.284 8.280 0.080 0.000 0.659 8 H N -2.380 116.628 119.070 -0.105 0.000 2.359 8 H HA -0.072 4.390 4.556 -0.156 0.000 0.166 8 H C -1.574 173.732 175.328 -0.037 0.000 0.898 8 H CA 0.668 56.657 56.048 -0.099 0.000 0.819 8 H CB 0.665 30.390 29.762 -0.061 0.000 0.888 8 H HN 0.142 8.407 8.280 0.083 0.065 0.441 9 L N -4.915 116.396 121.223 0.147 0.000 2.177 9 L HA 0.282 4.639 4.340 0.028 0.000 0.255 9 L C -1.433 175.486 176.870 0.083 0.000 1.065 9 L CA -1.720 53.178 54.840 0.097 0.000 0.982 9 L CB 2.357 44.503 42.059 0.145 0.000 1.559 9 L HN -0.631 7.712 8.230 0.187 0.000 0.492 10 E N -2.283 117.922 120.200 0.009 0.000 2.299 10 E HA 0.365 4.675 4.350 -0.067 0.000 0.260 10 E C -1.522 174.962 176.600 -0.192 0.000 0.944 10 E CA -2.033 54.268 56.400 -0.165 0.000 0.815 10 E CB 4.280 33.685 29.700 -0.490 0.000 1.252 10 E HN -0.103 8.269 8.360 0.021 0.000 0.418 11 E N 1.442 121.370 120.200 -0.454 0.000 2.218 11 E HA 0.358 4.773 4.350 -0.122 -0.138 0.263 11 E C -1.389 174.917 176.600 -0.490 0.000 0.879 11 E CA -1.193 55.010 56.400 -0.329 0.000 0.762 11 E CB 2.088 31.628 29.700 -0.267 0.000 1.166 11 E HN 0.288 8.199 8.360 -0.747 0.000 0.415 12 F N 6.544 126.360 119.950 -0.223 0.000 2.480 12 F HA 0.239 4.640 4.527 -0.211 0.000 0.329 12 F C -1.036 174.693 175.800 -0.118 0.000 1.091 12 F CA -0.776 57.101 58.000 -0.205 0.000 0.972 12 F CB 3.753 42.592 39.000 -0.267 0.000 1.150 12 F HN 0.982 9.239 8.300 0.109 0.109 0.467 13 T N 4.291 118.918 114.554 0.121 0.000 2.867 13 T HA 0.464 5.052 4.350 0.057 -0.204 0.282 13 T C 0.354 175.116 174.700 0.103 0.000 1.000 13 T CA -0.973 61.175 62.100 0.080 0.000 1.042 13 T CB 1.349 70.246 68.868 0.048 0.000 0.973 13 T HN 0.354 8.667 8.240 0.123 0.000 0.465 14 A N 5.398 128.255 122.820 0.063 0.000 1.892 14 A HA -0.403 3.944 4.320 0.044 0.000 0.218 14 A C 1.627 179.252 177.584 0.068 0.000 1.188 14 A CA 3.834 55.901 52.037 0.049 0.000 0.631 14 A CB -0.473 18.538 19.000 0.020 0.000 0.822 14 A HN 0.459 8.635 8.150 0.044 0.000 0.447 15 E N -4.489 115.750 120.200 0.066 0.000 2.150 15 E HA -0.389 3.997 4.350 0.060 0.000 0.193 15 E C 1.058 177.723 176.600 0.108 0.000 0.985 15 E CA 1.869 58.311 56.400 0.070 0.000 0.814 15 E CB -0.355 29.375 29.700 0.050 0.000 0.752 15 E HN 0.387 8.780 8.360 0.055 0.000 0.466 16 Q N -2.983 116.904 119.800 0.145 0.000 2.137 16 Q HA -0.114 4.338 4.340 0.186 0.000 0.198 16 Q C 2.550 178.781 176.000 0.387 0.000 0.960 16 Q CA 1.574 57.515 55.803 0.229 0.000 0.847 16 Q CB 0.104 28.977 28.738 0.225 0.000 0.915 16 Q HN -0.572 7.657 8.270 0.124 0.116 0.448 17 L N 1.436 122.844 121.223 0.310 0.000 2.201 17 L HA -0.250 4.330 4.340 0.400 0.000 0.212 17 L C 1.518 178.550 176.870 0.271 0.000 1.105 17 L CA 2.587 57.593 54.840 0.276 0.000 0.775 17 L CB -0.361 41.717 42.059 0.030 0.000 0.913 17 L HN 0.659 8.826 8.230 0.215 0.193 0.440 18 S N -1.843 113.964 115.700 0.178 0.000 2.500 18 S HA -0.172 4.681 4.470 0.105 -0.320 0.239 18 S C 1.213 175.885 174.600 0.119 0.000 0.989 18 S CA 2.494 60.767 58.200 0.121 0.000 0.951 18 S CB -0.440 62.807 63.200 0.079 0.000 0.759 18 S HN -0.305 7.970 8.310 0.158 0.130 0.523 19 Q N -1.521 118.368 119.800 0.149 0.000 2.396 19 Q HA -0.021 4.330 4.340 0.017 0.000 0.209 19 Q C 0.952 176.927 176.000 -0.042 0.000 0.906 19 Q CA 0.974 56.793 55.803 0.027 0.000 0.927 19 Q CB 1.051 29.768 28.738 -0.034 0.000 1.069 19 Q HN -0.693 7.510 8.270 0.249 0.216 0.523 20 Y N -0.301 120.060 120.300 0.102 0.000 2.676 20 Y HA -0.037 4.582 4.550 0.115 0.000 0.331 20 Y C -0.222 175.712 175.900 0.057 0.000 1.128 20 Y CA 0.248 58.416 58.100 0.113 0.000 1.360 20 Y CB -1.590 36.994 38.460 0.207 0.000 1.176 20 Y HN -0.003 8.339 8.280 0.411 0.185 0.518 21 N N -0.944 117.839 118.700 0.138 0.000 2.494 21 N HA -0.158 4.750 4.740 0.133 -0.088 0.182 21 N C 0.550 176.110 175.510 0.083 0.000 1.076 21 N CA 0.370 53.486 53.050 0.111 0.000 0.908 21 N CB -0.130 38.411 38.487 0.090 0.000 0.967 21 N HN -0.210 8.096 8.380 0.098 0.132 0.449 22 G N -1.551 107.282 108.800 0.055 0.000 2.241 22 G HA2 -0.413 3.764 3.960 0.020 0.000 0.244 22 G HA3 -0.413 3.573 3.960 0.043 0.000 0.244 22 G C 0.203 175.117 174.900 0.023 0.000 0.998 22 G CA 1.346 46.467 45.100 0.034 0.000 0.621 22 G HN -0.434 7.834 8.290 0.050 0.053 0.519 23 T N 0.940 115.509 114.554 0.026 0.000 3.081 23 T HA -0.201 4.159 4.350 0.016 0.000 0.255 23 T C -0.902 173.801 174.700 0.005 0.000 1.113 23 T CA 0.284 62.395 62.100 0.017 0.000 1.082 23 T CB -0.066 68.816 68.868 0.022 0.000 0.939 23 T HN 0.045 8.357 8.240 0.035 -0.051 0.506 24 D N 2.113 122.510 120.400 -0.005 0.000 2.483 24 D HA -0.041 4.593 4.640 -0.010 0.000 0.220 24 D C -0.874 175.415 176.300 -0.018 0.000 1.173 24 D CA 0.021 54.011 54.000 -0.017 0.000 0.964 24 D CB -0.472 40.306 40.800 -0.036 0.000 1.046 24 D HN -0.375 7.941 8.370 -0.004 0.051 0.517 25 E N 1.458 121.653 120.200 -0.009 0.000 2.971 25 E HA -0.355 3.993 4.350 -0.003 0.000 0.278 25 E C -1.273 175.326 176.600 -0.003 0.000 1.009 25 E CA 1.098 57.495 56.400 -0.006 0.000 0.862 25 E CB -1.374 28.321 29.700 -0.008 0.000 1.436 25 E HN -0.073 8.257 8.360 -0.006 0.026 0.434 26 S N -3.845 111.854 115.700 -0.002 0.000 3.681 26 S HA -0.361 4.368 4.470 0.004 -0.257 0.473 26 S C -0.494 174.107 174.600 0.003 0.000 0.830 26 S CA 0.873 59.075 58.200 0.002 0.000 1.355 26 S CB -0.618 62.585 63.200 0.005 0.000 0.892 26 S HN -0.008 8.230 8.310 -0.003 0.070 0.649 27 K N 3.086 123.484 120.400 -0.004 0.000 2.138 27 K HA 0.192 4.523 4.320 0.019 0.000 0.251 27 K C -1.930 174.689 176.600 0.030 0.000 1.015 27 K CA -2.018 54.274 56.287 0.009 0.000 0.917 27 K CB 0.138 32.601 32.500 -0.063 0.000 1.021 27 K HN -0.506 7.738 8.250 -0.010 0.000 0.485 28 P HA -0.045 4.290 4.420 -0.141 0.000 0.271 28 P C -1.596 175.531 177.300 -0.289 0.000 1.220 28 P CA 0.193 63.226 63.100 -0.112 0.000 0.768 28 P CB 0.227 31.901 31.700 -0.044 0.000 0.848 29 I N 1.644 121.968 120.570 -0.410 0.000 2.396 29 I HA 0.291 4.677 4.170 -0.102 -0.278 0.292 29 I C -0.480 175.283 176.117 -0.591 0.000 0.999 29 I CA -1.120 59.998 61.300 -0.303 0.000 1.310 29 I CB 1.405 39.332 38.000 -0.122 0.000 1.404 29 I HN -0.203 7.787 8.210 -0.366 0.000 0.496 30 Y N 4.701 124.943 120.300 -0.097 0.000 2.492 30 Y HA 0.573 5.148 4.550 -0.196 -0.142 0.346 30 Y C -1.644 174.165 175.900 -0.153 0.000 0.997 30 Y CA -1.473 56.500 58.100 -0.212 0.000 1.025 30 Y CB 4.032 42.203 38.460 -0.482 0.000 1.263 30 Y HN -0.223 8.058 8.280 0.002 0.000 0.454 31 V N 2.427 122.375 119.914 0.057 0.000 2.540 31 V HA 0.505 4.886 4.120 0.083 -0.211 0.302 31 V C -2.551 173.628 176.094 0.141 0.000 1.035 31 V CA -2.891 59.468 62.300 0.098 0.000 0.873 31 V CB 4.126 36.046 31.823 0.162 0.000 0.992 31 V HN 0.861 9.098 8.190 0.078 0.000 0.428 32 A N 8.736 131.591 122.820 0.057 0.000 2.324 32 A HA 1.034 5.655 4.320 0.135 -0.220 0.330 32 A C -1.841 175.766 177.584 0.038 0.000 1.165 32 A CA -2.806 49.265 52.037 0.056 0.000 0.813 32 A CB 2.994 21.971 19.000 -0.038 0.000 1.197 32 A HN 0.956 9.008 8.150 0.017 0.108 0.484 33 I N 1.570 122.212 120.570 0.119 0.000 2.497 33 I HA 0.113 4.241 4.170 -0.070 0.000 0.284 33 I C -0.266 175.893 176.117 0.069 0.000 1.060 33 I CA -0.375 60.952 61.300 0.045 0.000 1.071 33 I CB 2.797 40.818 38.000 0.035 0.000 1.216 33 I HN 0.771 8.985 8.210 0.203 0.117 0.442 34 K N 7.623 128.024 120.400 0.001 0.000 3.230 34 K HA -0.369 3.942 4.320 -0.015 0.000 0.285 34 K C 0.124 176.723 176.600 -0.001 0.000 1.196 34 K CA 0.865 57.154 56.287 0.004 0.000 0.838 34 K CB -1.402 31.117 32.500 0.032 0.000 1.262 34 K HN 0.635 9.125 8.250 -0.037 -0.262 0.492 35 G N -4.388 104.406 108.800 -0.010 0.000 2.175 35 G HA2 -0.479 3.573 3.960 -0.024 0.000 0.244 35 G HA3 -0.479 3.465 3.960 -0.026 0.000 0.244 35 G C -1.199 173.673 174.900 -0.048 0.000 0.982 35 G CA -0.053 45.032 45.100 -0.025 0.000 0.641 35 G HN 0.277 8.855 8.290 -0.011 -0.294 0.527 36 R N 0.899 121.369 120.500 -0.050 0.000 2.215 36 R HA 0.285 4.503 4.340 -0.204 0.000 0.336 36 R C -1.140 175.010 176.300 -0.250 0.000 0.996 36 R CA -0.796 55.190 56.100 -0.190 0.000 0.847 36 R CB 0.954 31.143 30.300 -0.185 0.000 1.127 36 R HN -0.227 7.847 8.270 0.008 0.201 0.465 37 V N 6.406 126.159 119.914 -0.268 0.000 2.385 37 V HA 0.089 4.324 4.120 -0.064 -0.153 0.269 37 V C -1.367 174.592 176.094 -0.225 0.000 1.043 37 V CA 0.615 62.801 62.300 -0.190 0.000 0.906 37 V CB 0.231 31.913 31.823 -0.236 0.000 0.995 37 V HN 0.723 8.675 8.190 -0.233 0.098 0.467 38 F N 7.579 127.553 119.950 0.041 0.000 2.422 38 F HA 0.699 5.570 4.527 0.134 -0.264 0.333 38 F C -0.549 175.291 175.800 0.068 0.000 1.095 38 F CA -1.594 56.468 58.000 0.103 0.000 1.038 38 F CB 3.165 42.280 39.000 0.192 0.000 1.156 38 F HN 1.173 9.575 8.300 0.353 0.110 0.483 39 D N 1.548 122.114 120.400 0.277 0.000 2.264 39 D HA 0.195 4.935 4.640 0.168 0.000 0.250 39 D C -0.527 175.678 176.300 -0.159 0.000 1.113 39 D CA -0.142 53.937 54.000 0.132 0.000 0.871 39 D CB 2.002 42.917 40.800 0.192 0.000 1.167 39 D HN 0.076 8.634 8.370 0.314 0.000 0.447 40 V N -1.682 117.999 119.914 -0.388 0.000 2.909 40 V HA 0.597 4.340 4.120 -0.628 0.000 0.362 40 V C 0.952 176.868 176.094 -0.297 0.000 1.356 40 V CA -2.027 59.898 62.300 -0.626 0.000 1.195 40 V CB -0.874 30.178 31.823 -1.285 0.000 1.256 40 V HN 0.059 8.022 8.190 -0.378 0.000 0.567 41 T N 1.051 115.493 114.554 -0.187 0.000 2.962 41 T HA -0.123 4.170 4.350 -0.094 0.000 0.270 41 T C 1.700 176.401 174.700 0.002 0.000 1.088 41 T CA 4.128 66.171 62.100 -0.094 0.000 1.127 41 T CB -0.204 68.606 68.868 -0.096 0.000 0.883 41 T HN 0.381 8.926 8.240 -0.188 -0.417 0.493 42 T N 0.851 115.425 114.554 0.032 0.000 2.962 42 T HA -0.151 4.248 4.350 0.081 0.000 0.270 42 T C 1.229 176.031 174.700 0.169 0.000 1.088 42 T CA 2.102 64.260 62.100 0.096 0.000 1.127 42 T CB -0.506 68.433 68.868 0.118 0.000 0.883 42 T HN -0.291 7.926 8.240 0.010 0.029 0.493 43 G N -0.119 108.793 108.800 0.187 0.000 4.331 43 G HA2 0.321 4.614 3.960 0.554 0.000 0.299 43 G HA3 0.321 4.535 3.960 0.423 0.000 0.299 43 G C -0.720 174.455 174.900 0.458 0.000 1.158 43 G CA -0.744 44.608 45.100 0.419 0.000 0.916 43 G HN -0.366 7.781 8.290 0.062 0.180 0.553 44 K N 1.275 121.814 120.400 0.231 0.000 2.063 44 K HA -0.305 4.113 4.320 0.163 0.000 0.208 44 K C 1.621 178.310 176.600 0.148 0.000 1.048 44 K CA 3.689 60.071 56.287 0.160 0.000 0.928 44 K CB 0.015 32.556 32.500 0.068 0.000 0.713 44 K HN -0.786 7.497 8.250 0.171 0.069 0.442 45 S N -1.043 114.699 115.700 0.071 0.000 2.442 45 S HA -0.239 4.186 4.470 -0.076 0.000 0.236 45 S C 1.195 175.683 174.600 -0.187 0.000 1.007 45 S CA 3.032 61.159 58.200 -0.122 0.000 0.965 45 S CB -0.527 62.500 63.200 -0.288 0.000 0.773 45 S HN 0.337 8.700 8.310 0.102 0.009 0.504 46 F N -1.822 118.183 119.950 0.091 0.000 2.374 46 F HA -0.076 4.483 4.527 0.055 0.000 0.291 46 F C 1.222 176.988 175.800 -0.057 0.000 1.084 46 F CA 3.366 61.389 58.000 0.038 0.000 1.413 46 F CB 0.485 39.470 39.000 -0.026 0.000 1.099 46 F HN -0.600 7.764 8.300 0.378 0.164 0.534 47 Y N -3.114 117.326 120.300 0.233 0.000 2.259 47 Y HA 0.002 4.689 4.550 0.228 0.000 0.285 47 Y C 1.099 177.064 175.900 0.108 0.000 1.130 47 Y CA 2.363 60.557 58.100 0.156 0.000 1.144 47 Y CB 1.101 39.596 38.460 0.058 0.000 1.093 47 Y HN 0.112 8.633 8.280 0.538 0.082 0.507 48 G N -4.723 104.213 108.800 0.227 0.000 4.699 48 G HA2 0.274 4.352 3.960 0.132 0.000 0.308 48 G HA3 0.274 4.368 3.960 0.108 -0.069 0.308 48 G C -1.702 173.244 174.900 0.075 0.000 1.399 48 G CA -0.300 44.877 45.100 0.129 0.000 1.221 48 G HN -0.373 8.058 8.290 0.234 0.000 0.596 49 S N -0.221 115.516 115.700 0.061 0.000 3.088 49 S HA 0.107 4.589 4.470 0.020 0.000 0.249 49 S C -0.072 174.533 174.600 0.009 0.000 0.877 49 S CA -0.287 57.927 58.200 0.022 0.000 1.184 49 S CB 0.862 64.062 63.200 0.001 0.000 1.170 49 S HN -0.671 7.623 8.310 0.076 0.061 0.603 50 G N 0.405 109.219 108.800 0.024 0.000 2.248 50 G HA2 -0.315 3.658 3.960 0.021 0.000 0.252 50 G HA3 -0.315 3.645 3.960 0.000 0.000 0.252 50 G C -0.370 174.528 174.900 -0.003 0.000 1.085 50 G CA -0.043 45.064 45.100 0.011 0.000 0.845 50 G HN -0.008 8.309 8.290 0.044 0.000 0.494 51 G N -0.845 107.963 108.800 0.013 0.000 2.535 51 G HA2 0.133 4.070 3.960 -0.038 0.000 0.303 51 G HA3 0.133 4.233 3.960 0.028 -0.124 0.303 51 G C -0.124 174.759 174.900 -0.029 0.000 1.237 51 G CA -1.438 43.659 45.100 -0.005 0.000 0.986 51 G HN -0.710 7.606 8.290 0.043 0.000 0.494 52 D N -1.125 119.224 120.400 -0.085 0.000 2.347 52 D HA -0.193 4.366 4.640 -0.136 0.000 0.215 52 D C 0.626 176.707 176.300 -0.366 0.000 0.976 52 D CA 1.856 55.724 54.000 -0.220 0.000 0.884 52 D CB 0.025 40.650 40.800 -0.292 0.000 0.915 52 D HN 0.369 8.715 8.370 -0.040 0.000 0.526 53 Y N -0.785 119.368 120.300 -0.245 0.000 2.683 53 Y HA 0.164 4.472 4.550 -0.403 0.000 0.297 53 Y C 0.664 176.524 175.900 -0.066 0.000 1.147 53 Y CA -1.410 56.431 58.100 -0.431 0.000 1.274 53 Y CB -0.979 36.792 38.460 -1.148 0.000 1.143 53 Y HN -0.465 7.737 8.280 -0.058 0.044 0.527 54 S N 1.011 116.786 115.700 0.125 0.000 2.419 54 S HA -0.202 4.585 4.470 0.182 -0.207 0.233 54 S C 0.634 175.374 174.600 0.233 0.000 1.016 54 S CA 2.819 61.118 58.200 0.166 0.000 0.974 54 S CB -0.027 63.227 63.200 0.090 0.000 0.786 54 S HN -0.540 7.691 8.310 0.038 0.102 0.492 55 M N -1.923 117.858 119.600 0.302 0.000 2.492 55 M HA -0.061 4.502 4.480 0.137 0.000 0.262 55 M C 0.758 177.207 176.300 0.249 0.000 1.090 55 M CA 0.929 56.367 55.300 0.231 0.000 1.110 55 M CB -0.748 31.946 32.600 0.156 0.000 1.407 55 M HN 0.116 8.564 8.290 0.328 0.039 0.470 56 F N -3.255 116.781 119.950 0.143 0.000 2.317 56 F HA -0.068 4.511 4.527 0.087 0.000 0.293 56 F C 0.020 175.941 175.800 0.203 0.000 1.085 56 F CA 0.326 58.442 58.000 0.193 0.000 1.390 56 F CB 0.109 39.358 39.000 0.414 0.000 1.077 56 F HN -0.577 8.049 8.300 0.830 0.173 0.517 57 A N -1.367 121.731 122.820 0.463 0.000 2.540 57 A HA -0.304 4.185 4.320 0.281 0.000 0.264 57 A C 0.467 178.161 177.584 0.184 0.000 1.080 57 A CA 1.131 53.347 52.037 0.299 0.000 0.776 57 A CB -1.248 17.916 19.000 0.273 0.000 1.011 57 A HN -0.775 7.690 8.150 0.525 0.000 0.514 58 G N 3.782 112.669 108.800 0.145 0.000 2.198 58 G HA2 -0.453 3.683 3.960 0.137 0.000 0.257 58 G HA3 -0.453 3.623 3.960 0.155 -0.023 0.257 58 G C -1.719 173.235 174.900 0.089 0.000 1.042 58 G CA 0.612 45.792 45.100 0.133 0.000 0.791 58 G HN 0.661 9.029 8.290 0.130 0.000 0.502 59 K N -1.303 119.134 120.400 0.061 0.000 2.527 59 K HA 0.452 4.780 4.320 0.014 0.000 0.260 59 K C -2.190 174.391 176.600 -0.032 0.000 0.937 59 K CA -2.311 53.983 56.287 0.013 0.000 0.826 59 K CB 4.101 36.602 32.500 0.002 0.000 1.359 59 K HN -0.550 7.747 8.250 0.079 0.000 0.434 60 D N 5.255 125.620 120.400 -0.057 0.000 2.316 60 D HA 0.158 4.931 4.640 -0.079 -0.181 0.245 60 D C -0.229 175.975 176.300 -0.160 0.000 1.171 60 D CA 0.182 54.130 54.000 -0.087 0.000 0.856 60 D CB 0.537 41.299 40.800 -0.063 0.000 1.090 60 D HN 0.429 8.774 8.370 -0.042 0.000 0.476 61 A N 6.646 129.309 122.820 -0.262 0.000 2.507 61 A HA 0.222 4.323 4.320 -0.365 0.000 0.270 61 A C 0.844 178.180 177.584 -0.413 0.000 1.318 61 A CA -0.697 51.076 52.037 -0.439 0.000 0.924 61 A CB 0.831 19.317 19.000 -0.856 0.000 1.061 61 A HN 0.766 8.774 8.150 -0.238 0.000 0.516 62 S N 2.546 118.092 115.700 -0.258 0.000 2.359 62 S HA -0.466 3.875 4.470 -0.214 0.000 0.222 62 S C 1.816 176.303 174.600 -0.189 0.000 1.038 62 S CA 4.151 62.234 58.200 -0.196 0.000 1.051 62 S CB -0.634 62.501 63.200 -0.108 0.000 0.944 62 S HN 0.051 8.453 8.310 -0.198 -0.211 0.433 63 R N 1.567 121.974 120.500 -0.156 0.000 2.103 63 R HA -0.371 3.912 4.340 -0.096 0.000 0.242 63 R C 1.547 177.744 176.300 -0.171 0.000 1.142 63 R CA 3.379 59.401 56.100 -0.129 0.000 0.960 63 R CB -0.160 30.080 30.300 -0.099 0.000 0.858 63 R HN -0.594 7.593 8.270 -0.139 0.000 0.439 64 A N -0.581 122.086 122.820 -0.254 0.000 1.968 64 A HA 0.000 4.397 4.320 -0.202 -0.198 0.217 64 A C 2.590 179.939 177.584 -0.391 0.000 1.169 64 A CA 2.514 54.373 52.037 -0.298 0.000 0.638 64 A CB -0.505 18.273 19.000 -0.371 0.000 0.812 64 A HN -0.578 7.278 8.150 -0.282 0.125 0.446 65 L N -2.254 118.649 121.223 -0.534 0.000 2.017 65 L HA -0.448 3.139 4.340 -1.255 0.000 0.208 65 L C 2.618 179.323 176.870 -0.275 0.000 1.073 65 L CA 2.747 57.141 54.840 -0.743 0.000 0.745 65 L CB -0.324 41.335 42.059 -0.667 0.000 0.894 65 L HN 0.326 8.160 8.230 -0.501 0.095 0.432 66 G N -4.110 104.614 108.800 -0.127 0.000 2.421 66 G HA2 -0.281 3.857 3.960 0.090 0.000 0.217 66 G HA3 -0.281 3.713 3.960 -0.006 -0.038 0.217 66 G C 1.269 176.178 174.900 0.015 0.000 1.143 66 G CA 1.657 46.759 45.100 0.004 0.000 0.784 66 G HN -0.209 7.898 8.290 -0.175 0.078 0.541 67 K N -0.646 119.733 120.400 -0.035 0.000 2.262 67 K HA -0.056 4.269 4.320 0.009 0.000 0.200 67 K C 0.183 176.794 176.600 0.018 0.000 1.049 67 K CA -0.657 55.623 56.287 -0.012 0.000 0.979 67 K CB 0.483 32.960 32.500 -0.038 0.000 0.773 67 K HN -0.214 7.877 8.250 -0.092 0.104 0.474 68 M N -5.531 114.071 119.600 0.003 0.000 2.936 68 M HA -0.472 4.068 4.480 0.064 -0.022 0.216 68 M C -2.101 174.218 176.300 0.031 0.000 0.544 68 M CA 0.891 56.237 55.300 0.078 0.000 0.774 68 M CB -2.112 30.598 32.600 0.183 0.000 2.799 68 M HN 0.147 8.176 8.290 -0.075 0.216 0.474 69 S N -0.179 115.495 115.700 -0.043 0.000 2.593 69 S HA 0.264 4.732 4.470 -0.003 0.000 0.297 69 S C -0.581 173.980 174.600 -0.065 0.000 1.112 69 S CA -0.776 57.401 58.200 -0.037 0.000 1.043 69 S CB 1.490 64.664 63.200 -0.044 0.000 1.054 69 S HN -0.396 7.833 8.310 -0.092 0.026 0.516 70 K N -0.407 119.978 120.400 -0.025 0.000 2.425 70 K HA 0.109 4.417 4.320 -0.019 0.000 0.201 70 K C -1.373 175.217 176.600 -0.017 0.000 1.128 70 K CA -0.091 56.192 56.287 -0.007 0.000 1.000 70 K CB 1.069 33.590 32.500 0.034 0.000 0.961 70 K HN 0.138 8.383 8.250 -0.009 0.000 0.555 71 N N 0.208 118.896 118.700 -0.021 0.000 2.411 71 N HA -0.192 4.542 4.740 -0.009 0.000 0.265 71 N C 1.124 176.615 175.510 -0.032 0.000 1.266 71 N CA 0.510 53.548 53.050 -0.019 0.000 0.889 71 N CB 0.047 38.524 38.487 -0.016 0.000 1.069 71 N HN -0.275 8.093 8.380 -0.020 0.000 0.476 72 E N 4.734 124.921 120.200 -0.021 0.000 2.209 72 E HA -0.396 3.934 4.350 -0.033 0.000 0.196 72 E C 0.597 177.180 176.600 -0.030 0.000 0.993 72 E CA 2.966 59.352 56.400 -0.024 0.000 0.819 72 E CB -0.424 29.272 29.700 -0.006 0.000 0.745 72 E HN 0.602 8.956 8.360 -0.010 0.000 0.477 73 E N -3.345 116.840 120.200 -0.025 0.000 2.274 73 E HA -0.185 4.153 4.350 -0.021 0.000 0.194 73 E C 0.538 177.117 176.600 -0.035 0.000 0.996 73 E CA 1.428 57.813 56.400 -0.024 0.000 0.840 73 E CB -0.340 29.350 29.700 -0.017 0.000 0.772 73 E HN 0.045 8.345 8.360 -0.021 0.047 0.491 74 D N -1.271 119.101 120.400 -0.047 0.000 2.324 74 D HA 0.027 4.637 4.640 -0.051 0.000 0.212 74 D C 0.033 176.280 176.300 -0.088 0.000 0.984 74 D CA 1.093 55.057 54.000 -0.061 0.000 0.885 74 D CB 1.659 42.422 40.800 -0.061 0.000 0.996 74 D HN -0.342 7.834 8.370 -0.046 0.166 0.505 75 V N 0.868 120.720 119.914 -0.103 0.000 2.434 75 V HA -0.174 3.829 4.120 -0.195 0.000 0.281 75 V C -1.742 174.287 176.094 -0.108 0.000 1.005 75 V CA 1.814 64.027 62.300 -0.145 0.000 1.089 75 V CB -0.324 31.408 31.823 -0.152 0.000 0.978 75 V HN -0.742 7.317 8.190 -0.086 0.079 0.474 76 S N 4.212 119.842 115.700 -0.117 0.000 2.552 76 S HA 0.209 4.640 4.470 -0.064 0.000 0.272 76 S C -2.064 172.485 174.600 -0.085 0.000 1.150 76 S CA -2.701 55.451 58.200 -0.081 0.000 0.849 76 S CB 2.850 66.013 63.200 -0.062 0.000 1.113 76 S HN -0.538 7.680 8.310 -0.153 0.000 0.458 77 P HA 0.167 4.883 4.420 -0.065 -0.335 0.258 77 P C -1.344 175.929 177.300 -0.044 0.000 1.403 77 P CA -0.161 62.907 63.100 -0.053 0.000 0.826 77 P CB 0.031 31.711 31.700 -0.033 0.000 1.414 78 S N -0.919 114.753 115.700 -0.048 0.000 2.475 78 S HA 0.058 4.510 4.470 -0.030 0.000 0.298 78 S C -1.118 173.458 174.600 -0.041 0.000 1.119 78 S CA -1.439 56.738 58.200 -0.037 0.000 1.085 78 S CB 1.191 64.372 63.200 -0.031 0.000 1.028 78 S HN -0.488 7.663 8.310 -0.058 0.124 0.489 79 L N 3.491 124.696 121.223 -0.030 0.000 2.500 79 L HA 0.252 4.572 4.340 -0.033 0.000 0.219 79 L C 0.668 177.527 176.870 -0.018 0.000 1.057 79 L CA 0.408 55.233 54.840 -0.026 0.000 0.854 79 L CB 0.744 42.792 42.059 -0.018 0.000 1.078 79 L HN 0.502 8.717 8.230 -0.025 0.000 0.480 80 E N 0.587 120.778 120.200 -0.016 0.000 1.892 80 E HA -0.068 4.276 4.350 -0.010 0.000 0.271 80 E C -0.150 176.442 176.600 -0.012 0.000 1.146 80 E CA 0.103 56.496 56.400 -0.012 0.000 1.096 80 E CB -1.418 28.276 29.700 -0.010 0.000 1.155 80 E HN 0.005 8.355 8.360 -0.017 0.000 0.458 81 G N 3.693 112.486 108.800 -0.012 0.000 4.802 81 G HA2 0.219 4.173 3.960 -0.009 0.000 0.238 81 G HA3 0.219 4.170 3.960 -0.014 0.000 0.238 81 G C -1.904 172.990 174.900 -0.010 0.000 0.974 81 G CA 0.264 45.357 45.100 -0.012 0.000 0.798 81 G HN 0.235 8.450 8.290 -0.013 0.067 0.301 82 L N -3.737 117.482 121.223 -0.008 0.000 2.540 82 L HA 0.557 4.896 4.340 -0.002 0.000 0.256 82 L C -2.320 174.550 176.870 0.001 0.000 1.001 82 L CA -0.728 54.110 54.840 -0.004 0.000 0.843 82 L CB 1.241 43.296 42.059 -0.006 0.000 1.436 82 L HN -0.875 7.350 8.230 -0.008 0.000 0.410 83 T N -4.115 110.443 114.554 0.005 0.000 2.867 83 T HA 0.221 4.574 4.350 0.006 0.000 0.286 83 T C 0.747 175.454 174.700 0.013 0.000 1.022 83 T CA -1.976 60.129 62.100 0.008 0.000 0.933 83 T CB 1.887 70.760 68.868 0.008 0.000 1.280 83 T HN -0.097 8.147 8.240 0.006 0.000 0.566 84 E N -0.035 120.173 120.200 0.014 0.000 2.110 84 E HA -0.399 3.962 4.350 0.019 0.000 0.193 84 E C 2.179 178.793 176.600 0.024 0.000 0.988 84 E CA 4.077 60.488 56.400 0.018 0.000 0.804 84 E CB -0.325 29.385 29.700 0.016 0.000 0.745 84 E HN 0.545 8.912 8.360 0.012 0.000 0.458 85 K N -2.055 118.359 120.400 0.023 0.000 2.103 85 K HA -0.308 4.030 4.320 0.029 0.000 0.207 85 K C 2.137 178.759 176.600 0.038 0.000 1.048 85 K CA 2.935 59.239 56.287 0.028 0.000 0.930 85 K CB -0.672 31.842 32.500 0.024 0.000 0.716 85 K HN 0.017 8.278 8.250 0.019 0.000 0.444 86 E N 0.342 120.561 120.200 0.032 0.000 2.033 86 E HA -0.198 4.177 4.350 0.041 0.000 0.189 86 E C 2.500 179.125 176.600 0.042 0.000 0.979 86 E CA 2.029 58.450 56.400 0.034 0.000 0.802 86 E CB -0.308 29.403 29.700 0.018 0.000 0.763 86 E HN -0.552 7.702 8.360 0.025 0.121 0.449 87 I N 0.415 121.004 120.570 0.033 0.000 2.194 87 I HA -0.525 3.663 4.170 0.030 0.000 0.246 87 I C 1.593 177.745 176.117 0.057 0.000 1.093 87 I CA 3.106 64.428 61.300 0.036 0.000 1.355 87 I CB -1.011 37.004 38.000 0.025 0.000 1.046 87 I HN 0.577 8.692 8.210 0.025 0.110 0.413 88 N N -1.087 117.646 118.700 0.055 0.000 2.205 88 N HA -0.341 4.436 4.740 0.061 0.000 0.186 88 N C 2.119 177.685 175.510 0.094 0.000 1.015 88 N CA 3.943 57.031 53.050 0.063 0.000 0.862 88 N CB 0.011 38.526 38.487 0.047 0.000 0.986 88 N HN 0.465 8.752 8.380 0.045 0.120 0.429 89 T N 1.996 116.617 114.554 0.112 0.000 2.708 89 T HA -0.313 4.131 4.350 0.156 0.000 0.266 89 T C 1.669 176.559 174.700 0.317 0.000 1.037 89 T CA 4.088 66.295 62.100 0.179 0.000 1.146 89 T CB -0.119 68.848 68.868 0.166 0.000 0.865 89 T HN -0.807 7.356 8.240 0.089 0.130 0.435 90 L N -0.179 121.178 121.223 0.223 0.000 2.156 90 L HA -0.298 4.279 4.340 0.395 0.000 0.208 90 L C 0.975 177.990 176.870 0.242 0.000 1.095 90 L CA 3.293 58.274 54.840 0.234 0.000 0.770 90 L CB -0.389 41.694 42.059 0.041 0.000 0.914 90 L HN -0.679 7.556 8.230 0.135 0.076 0.439 91 N N 0.950 119.746 118.700 0.160 0.000 2.205 91 N HA -0.391 4.728 4.740 0.114 -0.311 0.186 91 N C 1.620 177.208 175.510 0.130 0.000 1.015 91 N CA 3.897 57.021 53.050 0.122 0.000 0.862 91 N CB -0.376 38.161 38.487 0.084 0.000 0.986 91 N HN 0.228 8.584 8.380 0.137 0.106 0.429 92 D N 0.440 120.921 120.400 0.135 0.000 2.084 92 D HA -0.194 4.464 4.640 0.030 0.000 0.196 92 D C 2.072 178.418 176.300 0.077 0.000 0.985 92 D CA 3.660 57.692 54.000 0.052 0.000 0.826 92 D CB -0.100 40.679 40.800 -0.036 0.000 0.978 92 D HN -0.507 7.827 8.370 0.167 0.136 0.456 93 W N -1.064 120.287 121.300 0.084 0.000 2.335 93 W HA -0.390 4.411 4.660 0.234 0.000 0.311 93 W C 2.472 179.043 176.519 0.087 0.000 1.213 93 W CA 3.566 60.988 57.345 0.127 0.000 1.274 93 W CB -0.297 29.201 29.460 0.063 0.000 1.148 93 W HN -0.819 7.539 8.180 0.423 0.076 0.498 94 E N -1.500 118.840 120.200 0.233 0.000 2.070 94 E HA -0.548 3.823 4.350 0.035 0.000 0.197 94 E C 2.535 179.236 176.600 0.167 0.000 1.004 94 E CA 3.754 60.240 56.400 0.143 0.000 0.805 94 E CB -0.542 29.256 29.700 0.162 0.000 0.744 94 E HN 0.478 8.992 8.360 0.256 0.000 0.451 95 T N 0.016 114.660 114.554 0.150 0.000 2.803 95 T HA -0.360 4.057 4.350 0.112 0.000 0.269 95 T C 1.592 176.343 174.700 0.085 0.000 1.052 95 T CA 3.815 65.979 62.100 0.106 0.000 1.136 95 T CB -0.169 68.737 68.868 0.064 0.000 0.864 95 T HN -0.450 7.869 8.240 0.148 0.010 0.467 96 K N 0.349 120.825 120.400 0.127 0.000 2.076 96 K HA -0.160 4.143 4.320 -0.028 0.000 0.204 96 K C 2.816 179.420 176.600 0.007 0.000 1.051 96 K CA 2.019 58.343 56.287 0.061 0.000 0.949 96 K CB -0.438 32.114 32.500 0.085 0.000 0.726 96 K HN -0.614 7.586 8.250 0.197 0.168 0.443 97 F N 1.054 120.922 119.950 -0.137 0.000 2.186 97 F HA -0.233 4.180 4.527 -0.190 0.000 0.299 97 F C 1.776 177.397 175.800 -0.298 0.000 1.090 97 F CA 3.058 60.893 58.000 -0.274 0.000 1.307 97 F CB -0.597 38.070 39.000 -0.554 0.000 1.019 97 F HN 0.151 8.792 8.300 0.569 0.000 0.489 98 E N -1.983 118.250 120.200 0.055 0.000 2.267 98 E HA -0.311 4.378 4.350 0.565 0.000 0.197 98 E C 0.799 177.475 176.600 0.127 0.000 0.998 98 E CA 2.459 59.008 56.400 0.249 0.000 0.830 98 E CB -0.379 29.463 29.700 0.237 0.000 0.751 98 E HN 0.272 8.563 8.360 0.085 0.120 0.491 99 A N -4.464 118.352 122.820 -0.007 0.000 2.267 99 A HA 0.044 4.363 4.320 -0.003 0.000 0.213 99 A C 0.826 178.322 177.584 -0.146 0.000 1.192 99 A CA 1.314 53.319 52.037 -0.054 0.000 0.851 99 A CB 0.603 19.560 19.000 -0.072 0.000 0.881 99 A HN -0.631 7.336 8.150 -0.052 0.152 0.494 100 K N -2.731 117.495 120.400 -0.290 0.000 2.312 100 K HA 0.235 4.331 4.320 -0.373 0.000 0.206 100 K C 0.625 176.977 176.600 -0.413 0.000 1.121 100 K CA 0.481 56.446 56.287 -0.536 0.000 0.923 100 K CB 2.133 33.949 32.500 -1.140 0.000 1.162 100 K HN -0.268 7.647 8.250 -0.259 0.180 0.478 101 Y N -0.044 120.265 120.300 0.015 0.000 2.361 101 Y HA 0.264 4.851 4.550 0.062 0.000 0.332 101 Y C -2.833 173.264 175.900 0.327 0.000 1.101 101 Y CA -2.357 55.822 58.100 0.132 0.000 1.137 101 Y CB -0.252 38.283 38.460 0.125 0.000 1.207 101 Y HN 0.132 8.154 8.280 -0.248 0.109 0.463 102 P HA 0.109 4.669 4.420 0.234 0.000 0.288 102 P C -1.552 175.861 177.300 0.188 0.000 1.267 102 P CA -0.878 62.381 63.100 0.264 0.000 0.815 102 P CB 1.656 33.461 31.700 0.175 0.000 0.989 103 V N 3.989 123.897 119.914 -0.011 0.000 2.387 103 V HA -0.020 4.050 4.120 -0.446 -0.218 0.260 103 V C 0.775 176.824 176.094 -0.074 0.000 1.054 103 V CA 0.378 62.520 62.300 -0.263 0.000 0.967 103 V CB -0.895 30.693 31.823 -0.393 0.000 1.036 103 V HN 0.337 8.551 8.190 0.039 0.000 0.481 104 V N 2.799 122.693 119.914 -0.032 0.000 3.633 104 V HA 0.303 4.457 4.120 0.058 0.000 0.283 104 V C -0.747 175.360 176.094 0.020 0.000 1.305 104 V CA -1.381 60.939 62.300 0.033 0.000 1.153 104 V CB -0.089 31.793 31.823 0.098 0.000 0.950 104 V HN 0.756 8.819 8.190 -0.059 0.092 0.432 105 G N -0.773 108.015 108.800 -0.020 0.000 2.333 105 G HA2 0.122 4.090 3.960 0.032 0.000 0.288 105 G HA3 0.122 4.221 3.960 0.066 -0.100 0.288 105 G C -3.189 171.701 174.900 -0.017 0.000 1.286 105 G CA 0.407 45.518 45.100 0.018 0.000 0.865 105 G HN -0.816 7.350 8.290 -0.090 0.070 0.506 106 R N -2.203 118.312 120.500 0.024 0.000 2.828 106 R HA 1.071 5.600 4.340 -0.045 -0.215 0.264 106 R C -1.744 174.584 176.300 0.047 0.000 1.022 106 R CA -2.213 53.885 56.100 -0.002 0.000 1.021 106 R CB 3.863 34.154 30.300 -0.015 0.000 1.163 106 R HN 0.442 8.737 8.270 0.043 0.000 0.494 107 V N 0.948 120.868 119.914 0.010 0.000 2.555 107 V HA 1.011 5.343 4.120 0.090 -0.158 0.302 107 V C -1.256 174.845 176.094 0.013 0.000 1.038 107 V CA -2.638 59.680 62.300 0.031 0.000 0.887 107 V CB 3.690 35.510 31.823 -0.005 0.000 0.991 107 V HN -0.058 8.007 8.190 -0.019 0.113 0.434 108 V N 3.652 123.580 119.914 0.023 0.000 2.823 108 V HA 0.610 4.733 4.120 0.005 0.000 0.312 108 V C -2.215 173.888 176.094 0.016 0.000 1.072 108 V CA -2.646 59.661 62.300 0.013 0.000 0.937 108 V CB 3.067 34.897 31.823 0.012 0.000 1.013 108 V HN 1.066 9.169 8.190 0.044 0.113 0.430 109 S N 0.000 115.707 115.700 0.011 0.000 2.498 109 S HA 0.000 4.478 4.470 0.014 0.000 0.327 109 S CA 0.000 58.206 58.200 0.010 0.000 1.107 109 S CB 0.000 63.203 63.200 0.005 0.000 0.593 109 S HN 0.000 8.315 8.310 0.008 0.000 0.517