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 2k5t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLTIIRLEK FSDQDRIDLQ KIWPEYSPSS LQVDDNHRIY AARFNERLLA DATA SEQUENCE AVRVTLSGTE GALDSLRVRE VTRRRGVGQY LLEEVLRNNP GVSCWWMADA DATA SEQUENCE GVEDRGVMTA FMQALGFTTQ QGGWEKCG 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 4.522 4.480 0.070 0.000 0.227 1 M C 0.000 176.347 176.300 0.079 0.000 1.140 1 M CA 0.000 55.369 55.300 0.115 0.000 0.988 1 M CB 0.000 32.740 32.600 0.234 0.000 1.302 2 K N 3.658 124.087 120.400 0.047 0.000 2.292 2 K HA 0.299 4.554 4.320 -0.108 0.000 0.257 2 K C -1.431 175.204 176.600 0.059 0.000 0.940 2 K CA -0.496 55.793 56.287 0.004 0.000 0.811 2 K CB 1.704 34.230 32.500 0.044 0.000 1.120 2 K HN -0.020 8.228 8.250 -0.003 0.000 0.428 3 L N 5.172 126.376 121.223 -0.032 0.000 2.369 3 L HA 0.094 4.652 4.340 0.364 0.000 0.279 3 L C -0.637 176.353 176.870 0.200 0.000 1.108 3 L CA 0.011 54.942 54.840 0.151 0.000 0.852 3 L CB 0.829 42.898 42.059 0.017 0.000 1.169 3 L HN 0.458 8.435 8.230 -0.422 0.000 0.452 4 T N 10.159 124.797 114.554 0.140 0.000 2.776 4 T HA -0.029 4.390 4.350 0.114 0.000 0.292 4 T C -1.420 173.353 174.700 0.122 0.000 0.921 4 T CA 0.805 62.968 62.100 0.105 0.000 1.038 4 T CB -0.122 68.770 68.868 0.040 0.000 0.910 4 T HN 0.120 8.436 8.240 0.127 0.000 0.536 5 I N 8.516 129.169 120.570 0.139 0.000 2.301 5 I HA 0.156 4.565 4.170 0.142 -0.154 0.292 5 I C -1.289 174.912 176.117 0.140 0.000 1.046 5 I CA -1.369 60.013 61.300 0.136 0.000 1.282 5 I CB 0.723 38.785 38.000 0.104 0.000 1.409 5 I HN -0.156 8.143 8.210 0.149 0.000 0.484 6 I N 9.165 129.823 120.570 0.147 0.000 2.607 6 I HA 0.335 4.579 4.170 0.123 0.000 0.305 6 I C -1.591 174.636 176.117 0.184 0.000 0.995 6 I CA -1.689 59.688 61.300 0.128 0.000 1.148 6 I CB 3.161 41.193 38.000 0.054 0.000 1.323 6 I HN 0.953 9.141 8.210 0.138 0.105 0.461 7 R N 3.698 124.272 120.500 0.123 0.000 2.294 7 R HA 0.273 4.555 4.340 -0.097 0.000 0.319 7 R C -0.417 175.792 176.300 -0.152 0.000 0.984 7 R CA -1.143 54.937 56.100 -0.034 0.000 0.861 7 R CB 0.824 31.109 30.300 -0.024 0.000 1.104 7 R HN 0.310 8.637 8.270 0.097 0.000 0.451 8 L N 6.364 127.440 121.223 -0.247 0.000 2.401 8 L HA 0.018 4.112 4.340 -0.410 0.000 0.283 8 L C -0.762 175.845 176.870 -0.439 0.000 1.151 8 L CA 0.269 54.850 54.840 -0.431 0.000 0.942 8 L CB -1.572 40.151 42.059 -0.559 0.000 1.283 8 L HN 0.499 8.574 8.230 -0.258 0.000 0.442 9 E N 2.030 122.044 120.200 -0.310 0.000 2.340 9 E HA 0.014 4.303 4.350 -0.101 0.000 0.194 9 E C 0.212 176.719 176.600 -0.155 0.000 0.996 9 E CA 1.043 57.344 56.400 -0.165 0.000 0.869 9 E CB 0.876 30.524 29.700 -0.087 0.000 0.835 9 E HN -0.316 7.883 8.360 -0.268 0.000 0.493 10 K N -1.613 118.611 120.400 -0.294 0.000 2.501 10 K HA 0.267 4.599 4.320 0.019 0.000 0.252 10 K C -1.553 174.853 176.600 -0.323 0.000 0.934 10 K CA -0.511 55.681 56.287 -0.159 0.000 0.797 10 K CB 2.530 34.997 32.500 -0.055 0.000 1.270 10 K HN -0.229 7.759 8.250 -0.385 0.031 0.431 11 F N 2.554 122.519 119.950 0.024 0.000 2.427 11 F HA 0.222 4.770 4.527 0.034 0.000 0.348 11 F C -0.345 175.473 175.800 0.030 0.000 1.125 11 F CA -0.907 57.113 58.000 0.033 0.000 0.989 11 F CB 0.356 39.382 39.000 0.043 0.000 1.165 11 F HN 0.151 8.652 8.300 0.335 0.000 0.442 12 S N 3.606 119.397 115.700 0.151 0.000 2.655 12 S HA 0.113 4.643 4.470 0.099 0.000 0.265 12 S C 0.646 175.318 174.600 0.120 0.000 1.240 12 S CA -0.596 57.668 58.200 0.107 0.000 0.986 12 S CB 2.281 65.516 63.200 0.058 0.000 0.985 12 S HN 0.084 8.712 8.310 0.100 -0.258 0.562 13 D N 1.718 122.169 120.400 0.084 0.000 2.269 13 D HA -0.108 4.585 4.640 0.088 0.000 0.208 13 D C 2.131 178.471 176.300 0.068 0.000 0.963 13 D CA 3.335 57.380 54.000 0.075 0.000 0.864 13 D CB -0.054 40.778 40.800 0.053 0.000 0.936 13 D HN 0.539 8.950 8.370 0.068 0.000 0.505 14 Q N -0.394 119.442 119.800 0.059 0.000 2.046 14 Q HA -0.317 4.047 4.340 0.040 0.000 0.200 14 Q C 1.991 178.025 176.000 0.057 0.000 0.975 14 Q CA 3.203 59.033 55.803 0.046 0.000 0.836 14 Q CB 0.007 28.764 28.738 0.032 0.000 0.896 14 Q HN 0.094 8.367 8.270 0.056 0.031 0.428 15 D N -0.342 120.104 120.400 0.076 0.000 2.144 15 D HA -0.277 4.401 4.640 0.065 0.000 0.199 15 D C 2.177 178.563 176.300 0.143 0.000 0.984 15 D CA 3.387 57.447 54.000 0.100 0.000 0.834 15 D CB -0.337 40.532 40.800 0.117 0.000 0.955 15 D HN -0.203 8.211 8.370 0.074 0.000 0.465 16 R N -0.074 120.521 120.500 0.158 0.000 2.096 16 R HA -0.322 4.137 4.340 0.198 0.000 0.240 16 R C 2.492 178.864 176.300 0.119 0.000 1.139 16 R CA 3.344 59.536 56.100 0.154 0.000 0.952 16 R CB -0.109 30.263 30.300 0.119 0.000 0.854 16 R HN -0.138 8.032 8.270 0.148 0.189 0.436 17 I N -1.533 119.086 120.570 0.083 0.000 2.202 17 I HA -0.483 3.728 4.170 0.067 0.000 0.242 17 I C 1.897 178.040 176.117 0.044 0.000 1.091 17 I CA 3.698 65.034 61.300 0.060 0.000 1.368 17 I CB -0.177 37.848 38.000 0.042 0.000 1.058 17 I HN -0.466 7.791 8.210 0.078 0.000 0.410 18 D N -0.065 120.352 120.400 0.029 0.000 2.178 18 D HA -0.236 4.391 4.640 -0.022 0.000 0.202 18 D C 2.640 178.905 176.300 -0.058 0.000 0.974 18 D CA 4.105 58.097 54.000 -0.014 0.000 0.841 18 D CB -0.228 40.561 40.800 -0.018 0.000 0.953 18 D HN -0.635 7.759 8.370 0.040 0.000 0.478 19 L N -1.121 120.100 121.223 -0.003 0.000 2.046 19 L HA -0.417 3.746 4.340 -0.295 0.000 0.208 19 L C 2.053 178.942 176.870 0.031 0.000 1.077 19 L CA 3.304 58.121 54.840 -0.039 0.000 0.747 19 L CB -0.287 41.912 42.059 0.234 0.000 0.896 19 L HN 0.189 8.444 8.230 0.060 0.011 0.432 20 Q N -2.514 117.369 119.800 0.138 0.000 2.291 20 Q HA -0.300 4.231 4.340 0.318 0.000 0.205 20 Q C 2.118 178.169 176.000 0.084 0.000 0.970 20 Q CA 2.561 58.474 55.803 0.183 0.000 0.876 20 Q CB -0.237 28.595 28.738 0.156 0.000 0.935 20 Q HN -0.326 7.944 8.270 0.126 0.076 0.455 21 K N -0.899 119.500 120.400 -0.002 0.000 2.228 21 K HA -0.165 4.153 4.320 -0.004 0.000 0.202 21 K C 1.296 177.829 176.600 -0.112 0.000 1.051 21 K CA 1.582 57.846 56.287 -0.038 0.000 0.960 21 K CB -0.399 32.074 32.500 -0.045 0.000 0.743 21 K HN -0.444 7.640 8.250 -0.009 0.160 0.458 22 I N -3.215 117.200 120.570 -0.257 0.000 2.480 22 I HA -0.181 3.788 4.170 -0.334 0.000 0.251 22 I C -0.255 175.597 176.117 -0.442 0.000 1.124 22 I CA 2.244 63.251 61.300 -0.489 0.000 1.444 22 I CB 0.911 38.350 38.000 -0.934 0.000 1.098 22 I HN -0.911 7.000 8.210 -0.261 0.143 0.428 23 W N -1.809 119.507 121.300 0.027 0.000 2.406 23 W HA 0.516 5.197 4.660 0.036 0.000 0.308 23 W C -1.468 175.104 176.519 0.088 0.000 0.965 23 W CA -2.719 54.655 57.345 0.049 0.000 1.589 23 W CB -0.717 28.758 29.460 0.026 0.000 1.417 23 W HN 0.075 8.198 8.180 -0.094 0.000 0.415 24 P HA 0.054 4.674 4.420 0.136 -0.119 0.237 24 P C -0.406 176.984 177.300 0.150 0.000 1.178 24 P CA 1.167 64.356 63.100 0.148 0.000 0.766 24 P CB 0.320 32.072 31.700 0.087 0.000 0.876 25 E N -2.095 118.220 120.200 0.192 0.000 2.476 25 E HA 0.023 4.430 4.350 0.096 0.000 0.199 25 E C -0.969 175.727 176.600 0.160 0.000 1.021 25 E CA -0.738 55.748 56.400 0.144 0.000 0.907 25 E CB 0.042 29.819 29.700 0.127 0.000 0.974 25 E HN 0.011 8.455 8.360 0.250 0.067 0.489 26 Y N 1.099 121.457 120.300 0.097 0.000 2.367 26 Y HA 0.084 4.635 4.550 0.002 0.000 0.342 26 Y C -1.189 174.739 175.900 0.047 0.000 0.979 26 Y CA -0.456 57.674 58.100 0.049 0.000 1.161 26 Y CB 0.762 39.246 38.460 0.041 0.000 1.155 26 Y HN -0.830 7.494 8.280 0.368 0.176 0.503 27 S N 6.808 122.299 115.700 -0.349 0.000 2.531 27 S HA 0.199 4.620 4.470 -0.082 0.000 0.279 27 S C -1.453 172.975 174.600 -0.287 0.000 1.305 27 S CA -2.599 55.456 58.200 -0.243 0.000 1.058 27 S CB 0.775 63.837 63.200 -0.231 0.000 0.899 27 S HN 0.244 8.274 8.310 -0.468 0.000 0.493 28 P HA -0.037 4.491 4.420 0.180 0.000 0.254 28 P C -1.142 176.138 177.300 -0.033 0.000 1.186 28 P CA 0.071 63.197 63.100 0.043 0.000 0.868 28 P CB -0.524 31.206 31.700 0.050 0.000 0.856 29 S N 5.186 120.886 115.700 -0.001 0.000 2.546 29 S HA 0.043 4.459 4.470 -0.090 0.000 0.265 29 S C 1.099 175.667 174.600 -0.054 0.000 1.190 29 S CA -0.619 57.554 58.200 -0.045 0.000 1.014 29 S CB 1.526 64.726 63.200 -0.000 0.000 1.087 29 S HN -0.014 8.397 8.310 0.168 0.000 0.525 30 S N 0.651 116.303 115.700 -0.080 0.000 2.428 30 S HA -0.119 4.305 4.470 -0.078 0.000 0.230 30 S C -0.087 174.390 174.600 -0.206 0.000 1.014 30 S CA 0.783 58.921 58.200 -0.103 0.000 0.957 30 S CB 0.140 63.290 63.200 -0.084 0.000 0.784 30 S HN 0.175 8.441 8.310 -0.073 0.000 0.499 31 L N -1.594 119.456 121.223 -0.289 0.000 3.546 31 L HA -0.310 3.699 4.340 -0.551 0.000 0.668 31 L C -2.060 174.435 176.870 -0.625 0.000 1.139 31 L CA 0.319 54.754 54.840 -0.674 0.000 1.122 31 L CB -1.396 39.979 42.059 -1.140 0.000 1.545 31 L HN -0.117 7.966 8.230 -0.178 0.040 0.851 32 Q N 1.757 121.388 119.800 -0.282 0.000 2.303 32 Q HA 0.148 4.490 4.340 0.003 0.000 0.267 32 Q C -1.652 174.351 176.000 0.005 0.000 1.011 32 Q CA -0.479 55.279 55.803 -0.075 0.000 0.740 32 Q CB 1.072 29.767 28.738 -0.071 0.000 1.250 32 Q HN -0.255 7.866 8.270 -0.249 0.000 0.458 33 V N 1.772 121.768 119.914 0.137 0.000 2.834 33 V HA 0.404 4.591 4.120 0.112 0.000 0.313 33 V C -1.425 174.735 176.094 0.110 0.000 1.060 33 V CA -1.941 60.443 62.300 0.140 0.000 0.989 33 V CB 1.510 33.444 31.823 0.185 0.000 1.041 33 V HN 0.100 8.427 8.190 0.229 0.000 0.459 34 D N 1.756 122.233 120.400 0.128 0.000 2.801 34 D HA 0.079 4.768 4.640 0.083 0.000 0.277 34 D C -1.317 175.038 176.300 0.090 0.000 1.125 34 D CA -0.926 53.140 54.000 0.109 0.000 1.102 34 D CB 2.627 43.508 40.800 0.134 0.000 1.400 34 D HN -0.196 8.278 8.370 0.174 0.000 0.601 35 D N -4.509 115.934 120.400 0.072 0.000 2.347 35 D HA -0.051 4.619 4.640 0.050 0.000 0.215 35 D C 0.942 177.270 176.300 0.046 0.000 0.976 35 D CA 1.536 55.568 54.000 0.053 0.000 0.884 35 D CB 0.595 41.421 40.800 0.043 0.000 0.915 35 D HN 0.184 8.597 8.370 0.072 0.000 0.526 36 N N -1.131 117.594 118.700 0.041 0.000 2.414 36 N HA 0.040 4.907 4.740 -0.023 -0.141 0.189 36 N C -0.083 175.388 175.510 -0.065 0.000 1.039 36 N CA 1.567 54.595 53.050 -0.037 0.000 0.889 36 N CB 1.741 40.161 38.487 -0.111 0.000 1.085 36 N HN -0.174 8.681 8.380 0.076 -0.429 0.442 37 H N 1.866 120.961 119.070 0.042 0.000 3.232 37 H HA -0.040 4.550 4.556 0.056 0.000 0.254 37 H C -0.968 174.375 175.328 0.025 0.000 1.213 37 H CA 1.600 57.672 56.048 0.041 0.000 1.503 37 H CB -1.572 28.208 29.762 0.029 0.000 1.563 37 H HN 0.156 9.088 8.280 0.169 -0.550 0.490 38 R N 4.736 125.291 120.500 0.092 0.000 2.360 38 R HA 0.434 4.725 4.340 -0.081 0.000 0.318 38 R C -1.645 174.580 176.300 -0.124 0.000 0.950 38 R CA -1.186 54.872 56.100 -0.069 0.000 0.837 38 R CB 1.970 32.217 30.300 -0.088 0.000 1.165 38 R HN 0.450 8.784 8.270 0.107 0.000 0.458 39 I N 4.465 124.953 120.570 -0.136 0.000 2.304 39 I HA 0.231 4.576 4.170 0.093 -0.119 0.291 39 I C -1.202 174.817 176.117 -0.163 0.000 1.018 39 I CA -0.525 60.770 61.300 -0.009 0.000 1.260 39 I CB 0.893 39.003 38.000 0.182 0.000 1.390 39 I HN 0.708 8.857 8.210 -0.101 0.000 0.475 40 Y N 7.568 127.951 120.300 0.139 0.000 2.387 40 Y HA 0.469 5.189 4.550 0.075 -0.125 0.336 40 Y C -1.613 174.348 175.900 0.102 0.000 1.067 40 Y CA -1.770 56.390 58.100 0.101 0.000 1.114 40 Y CB 2.895 41.410 38.460 0.091 0.000 1.208 40 Y HN 0.552 9.007 8.280 0.291 0.000 0.458 41 A N 1.350 124.302 122.820 0.220 0.000 2.311 41 A HA 0.624 5.023 4.320 0.132 0.000 0.306 41 A C -2.431 175.226 177.584 0.121 0.000 1.189 41 A CA -1.841 50.277 52.037 0.134 0.000 0.791 41 A CB 2.540 21.584 19.000 0.073 0.000 1.172 41 A HN 1.232 9.406 8.150 0.231 0.114 0.481 42 A N 6.433 129.315 122.820 0.104 0.000 2.506 42 A HA 0.390 4.920 4.320 0.128 -0.133 0.320 42 A C -1.305 176.335 177.584 0.092 0.000 1.424 42 A CA -1.400 50.702 52.037 0.108 0.000 1.044 42 A CB 0.645 19.709 19.000 0.107 0.000 1.140 42 A HN 0.963 9.166 8.150 0.089 0.000 0.538 43 R N 4.782 125.338 120.500 0.094 0.000 2.215 43 R HA 0.530 5.090 4.340 0.075 -0.174 0.336 43 R C -1.494 174.873 176.300 0.112 0.000 0.996 43 R CA -1.678 54.469 56.100 0.079 0.000 0.847 43 R CB 1.120 31.442 30.300 0.036 0.000 1.127 43 R HN 0.479 8.806 8.270 0.096 0.000 0.465 44 F N 6.433 126.368 119.950 -0.025 0.000 2.350 44 F HA 0.105 4.609 4.527 -0.037 0.000 0.365 44 F C -0.395 175.385 175.800 -0.034 0.000 1.122 44 F CA -1.068 56.910 58.000 -0.037 0.000 1.139 44 F CB 1.541 40.509 39.000 -0.053 0.000 1.220 44 F HN -0.063 8.369 8.300 0.220 0.000 0.499 45 N N 8.350 126.792 118.700 -0.429 0.000 2.663 45 N HA -0.353 4.203 4.740 -0.306 0.000 0.263 45 N C -0.536 174.901 175.510 -0.123 0.000 1.109 45 N CA 0.688 53.550 53.050 -0.313 0.000 0.701 45 N CB -0.636 37.639 38.487 -0.354 0.000 0.879 45 N HN 0.828 8.916 8.380 -0.486 0.000 0.550 46 E N -6.489 113.659 120.200 -0.087 0.000 4.584 46 E HA -0.490 3.837 4.350 -0.038 0.000 0.282 46 E C -1.020 175.570 176.600 -0.017 0.000 0.747 46 E CA 2.264 58.638 56.400 -0.043 0.000 1.563 46 E CB -0.836 28.838 29.700 -0.043 0.000 1.779 46 E HN 0.472 8.770 8.360 -0.103 0.000 0.408 47 R N 0.104 120.603 120.500 -0.003 0.000 2.540 47 R HA 0.112 4.452 4.340 -0.001 0.000 0.287 47 R C -1.507 174.808 176.300 0.025 0.000 0.980 47 R CA -1.069 55.037 56.100 0.010 0.000 0.966 47 R CB 1.902 32.211 30.300 0.016 0.000 1.106 47 R HN -0.309 7.827 8.270 -0.007 0.130 0.480 48 L N 3.260 124.483 121.223 0.000 0.000 2.500 48 L HA -0.218 4.246 4.340 0.006 -0.121 0.272 48 L C -0.459 176.400 176.870 -0.018 0.000 1.149 48 L CA 1.442 56.273 54.840 -0.015 0.000 0.897 48 L CB -0.423 41.600 42.059 -0.061 0.000 1.178 48 L HN 0.439 8.662 8.230 -0.011 0.000 0.473 49 L N 4.220 125.446 121.223 0.005 0.000 2.537 49 L HA 0.278 4.599 4.340 -0.031 0.000 0.224 49 L C -2.018 174.819 176.870 -0.055 0.000 1.065 49 L CA -0.169 54.661 54.840 -0.017 0.000 0.860 49 L CB 3.090 45.157 42.059 0.013 0.000 1.086 49 L HN 0.663 8.912 8.230 0.031 0.000 0.482 50 A N -5.014 117.782 122.820 -0.039 0.000 2.574 50 A HA 0.785 5.239 4.320 -0.088 -0.187 0.297 50 A C -2.949 174.620 177.584 -0.025 0.000 1.062 50 A CA -0.963 51.045 52.037 -0.049 0.000 0.686 50 A CB 3.413 22.398 19.000 -0.024 0.000 1.285 50 A HN -0.456 7.688 8.150 -0.010 0.000 0.403 51 A N 1.428 124.233 122.820 -0.026 0.000 2.422 51 A HA 0.858 5.360 4.320 0.103 -0.121 0.302 51 A C -2.783 174.924 177.584 0.205 0.000 1.041 51 A CA -1.184 50.893 52.037 0.067 0.000 0.708 51 A CB 3.608 22.548 19.000 -0.101 0.000 1.257 51 A HN 0.784 8.796 8.150 -0.049 0.108 0.414 52 V N 2.685 122.754 119.914 0.258 0.000 2.888 52 V HA 0.909 5.380 4.120 0.244 -0.204 0.309 52 V C -2.556 173.703 176.094 0.275 0.000 1.114 52 V CA -2.944 59.504 62.300 0.247 0.000 0.940 52 V CB 4.035 35.963 31.823 0.176 0.000 1.021 52 V HN 0.371 8.720 8.190 0.264 0.000 0.426 53 R N 6.475 127.102 120.500 0.212 0.000 2.343 53 R HA 0.413 4.874 4.340 0.201 0.000 0.320 53 R C -2.212 174.203 176.300 0.192 0.000 0.956 53 R CA -1.366 54.839 56.100 0.175 0.000 0.836 53 R CB 2.148 32.484 30.300 0.061 0.000 1.151 53 R HN 0.467 8.846 8.270 0.181 0.000 0.450 54 V N 6.302 126.361 119.914 0.243 0.000 2.483 54 V HA 0.667 5.075 4.120 0.223 -0.154 0.297 54 V C -2.171 174.033 176.094 0.184 0.000 1.027 54 V CA -2.367 60.086 62.300 0.255 0.000 0.855 54 V CB 4.233 36.275 31.823 0.365 0.000 0.995 54 V HN 0.659 9.005 8.190 0.260 0.000 0.424 55 T N 11.991 126.611 114.554 0.110 0.000 2.891 55 T HA 0.290 4.769 4.350 -0.086 -0.181 0.315 55 T C -0.484 174.195 174.700 -0.035 0.000 1.054 55 T CA 0.220 62.291 62.100 -0.048 0.000 0.958 55 T CB -0.267 68.501 68.868 -0.166 0.000 1.008 55 T HN 1.006 9.232 8.240 0.136 0.095 0.521 56 L N 9.736 130.949 121.223 -0.018 0.000 2.423 56 L HA 0.262 4.787 4.340 -0.045 -0.212 0.249 56 L C -0.537 176.288 176.870 -0.074 0.000 1.276 56 L CA -1.112 53.711 54.840 -0.029 0.000 1.199 56 L CB -1.732 40.342 42.059 0.025 0.000 1.407 56 L HN 0.643 8.799 8.230 0.005 0.077 0.410 57 S N 2.041 117.681 115.700 -0.100 0.000 2.519 57 S HA -0.211 4.428 4.470 -0.101 -0.230 0.320 57 S C 1.042 175.600 174.600 -0.071 0.000 1.179 57 S CA 1.491 59.634 58.200 -0.094 0.000 1.173 57 S CB -0.321 62.825 63.200 -0.090 0.000 1.224 57 S HN -0.433 7.767 8.310 -0.094 0.054 0.542 58 G N 9.112 117.880 108.800 -0.055 0.000 2.557 58 G HA2 -0.383 3.556 3.960 -0.035 0.000 0.292 58 G HA3 -0.383 3.547 3.960 -0.050 0.000 0.292 58 G C -0.488 174.374 174.900 -0.063 0.000 1.162 58 G CA 1.163 46.233 45.100 -0.049 0.000 0.964 58 G HN 0.568 9.133 8.290 -0.048 -0.304 0.541 59 T N 6.550 121.056 114.554 -0.081 0.000 3.129 59 T HA 0.155 4.440 4.350 -0.108 0.000 0.267 59 T C -1.485 173.109 174.700 -0.177 0.000 1.018 59 T CA -0.206 61.827 62.100 -0.112 0.000 0.903 59 T CB 0.229 69.044 68.868 -0.088 0.000 1.067 59 T HN 0.103 8.297 8.240 -0.075 0.000 0.549 60 E N 2.170 122.275 120.200 -0.158 0.000 2.175 60 E HA 0.207 4.422 4.350 -0.225 0.000 0.278 60 E C -1.281 175.200 176.600 -0.198 0.000 0.969 60 E CA -0.653 55.641 56.400 -0.177 0.000 0.796 60 E CB 2.040 31.678 29.700 -0.104 0.000 1.104 60 E HN -0.668 7.543 8.360 -0.118 0.078 0.395 61 G N 1.804 110.429 108.800 -0.291 0.000 2.468 61 G HA2 0.412 4.292 3.960 -0.133 0.000 0.320 61 G HA3 0.412 4.011 3.960 -0.602 0.000 0.320 61 G C -2.466 172.517 174.900 0.139 0.000 1.137 61 G CA -1.091 43.880 45.100 -0.216 0.000 0.984 61 G HN 0.286 8.374 8.290 -0.337 0.000 0.462 62 A N 7.750 130.670 122.820 0.168 0.000 2.280 62 A HA 0.816 5.516 4.320 0.350 -0.170 0.320 62 A C -1.707 176.023 177.584 0.244 0.000 1.366 62 A CA -2.057 50.129 52.037 0.248 0.000 0.938 62 A CB 1.463 20.575 19.000 0.186 0.000 1.157 62 A HN 0.721 8.827 8.150 0.095 0.101 0.536 63 L N 5.200 126.580 121.223 0.262 0.000 2.260 63 L HA 0.255 4.723 4.340 0.213 0.000 0.289 63 L C -0.861 176.089 176.870 0.134 0.000 1.057 63 L CA -0.249 54.712 54.840 0.202 0.000 0.811 63 L CB 0.291 42.460 42.059 0.183 0.000 1.184 63 L HN 0.832 9.129 8.230 0.292 0.108 0.429 64 D N 5.512 125.984 120.400 0.119 0.000 2.648 64 D HA 0.123 4.813 4.640 0.083 0.000 0.261 64 D C -0.458 175.885 176.300 0.071 0.000 1.261 64 D CA 0.909 54.960 54.000 0.084 0.000 1.011 64 D CB 1.857 42.695 40.800 0.064 0.000 1.092 64 D HN 0.094 8.543 8.370 0.131 0.000 0.417 65 S N -0.939 114.797 115.700 0.059 0.000 2.513 65 S HA 0.239 4.755 4.470 0.077 0.000 0.299 65 S C -1.674 173.001 174.600 0.125 0.000 1.087 65 S CA -0.752 57.490 58.200 0.070 0.000 1.012 65 S CB 2.240 65.436 63.200 -0.007 0.000 1.044 65 S HN -0.295 8.049 8.310 0.057 0.000 0.485 66 L N 3.503 124.794 121.223 0.113 0.000 2.482 66 L HA 0.662 5.278 4.340 0.140 -0.193 0.269 66 L C -1.130 175.773 176.870 0.055 0.000 0.967 66 L CA 0.162 55.050 54.840 0.080 0.000 0.851 66 L CB 3.081 45.123 42.059 -0.029 0.000 1.242 66 L HN 0.464 8.751 8.230 0.095 0.000 0.404 67 R N 6.846 127.389 120.500 0.073 0.000 2.435 67 R HA 0.355 4.671 4.340 -0.040 0.000 0.308 67 R C -1.952 174.292 176.300 -0.094 0.000 0.975 67 R CA -1.529 54.560 56.100 -0.018 0.000 0.867 67 R CB 2.303 32.591 30.300 -0.021 0.000 1.171 67 R HN 0.814 9.155 8.270 0.120 0.000 0.470 68 V N 4.289 124.130 119.914 -0.122 0.000 2.716 68 V HA 0.225 4.407 4.120 -0.112 -0.130 0.304 68 V C -0.031 175.991 176.094 -0.120 0.000 1.053 68 V CA -1.110 61.114 62.300 -0.126 0.000 0.984 68 V CB 1.315 33.050 31.823 -0.147 0.000 1.021 68 V HN 0.372 8.477 8.190 -0.141 0.000 0.467 69 R N 4.121 124.554 120.500 -0.111 0.000 2.638 69 R HA -0.276 4.002 4.340 -0.103 0.000 0.268 69 R C 1.666 177.915 176.300 -0.086 0.000 1.006 69 R CA 1.178 57.220 56.100 -0.097 0.000 1.088 69 R CB 0.982 31.232 30.300 -0.083 0.000 0.950 69 R HN 0.345 8.551 8.270 -0.106 0.000 0.419 70 E N 4.475 124.631 120.200 -0.072 0.000 2.130 70 E HA -0.334 3.977 4.350 -0.064 0.000 0.196 70 E C 0.453 177.019 176.600 -0.058 0.000 0.998 70 E CA 3.159 59.523 56.400 -0.060 0.000 0.806 70 E CB -0.550 29.123 29.700 -0.044 0.000 0.738 70 E HN 0.610 8.928 8.360 -0.070 0.000 0.459 71 V N -4.904 114.976 119.914 -0.056 0.000 2.759 71 V HA -0.194 3.899 4.120 -0.044 0.000 0.256 71 V C 0.846 176.901 176.094 -0.065 0.000 1.080 71 V CA 1.737 64.005 62.300 -0.052 0.000 1.101 71 V CB -0.298 31.497 31.823 -0.046 0.000 0.698 71 V HN -0.265 7.872 8.190 -0.056 0.019 0.477 72 T N 1.844 116.349 114.554 -0.081 0.000 3.783 72 T HA 0.027 4.319 4.350 -0.096 0.000 0.262 72 T C -0.857 173.788 174.700 -0.092 0.000 1.381 72 T CA 0.567 62.609 62.100 -0.097 0.000 1.155 72 T CB -1.496 67.300 68.868 -0.120 0.000 1.256 72 T HN -0.197 7.818 8.240 -0.081 0.177 0.807 73 R N 2.041 122.497 120.500 -0.072 0.000 2.356 73 R HA -0.011 4.279 4.340 -0.083 0.000 0.234 73 R C -0.676 175.599 176.300 -0.041 0.000 0.929 73 R CA 0.230 56.292 56.100 -0.063 0.000 1.084 73 R CB 0.650 30.921 30.300 -0.048 0.000 1.105 73 R HN -0.378 7.785 8.270 -0.064 0.069 0.515 74 R N -0.889 119.585 120.500 -0.044 0.000 2.906 74 R HA 0.021 4.359 4.340 -0.003 0.000 0.282 74 R C -1.463 174.808 176.300 -0.048 0.000 0.943 74 R CA 0.906 56.990 56.100 -0.026 0.000 0.889 74 R CB -0.059 30.231 30.300 -0.017 0.000 1.433 74 R HN -0.476 7.657 8.270 -0.063 0.099 0.345 75 R N 4.031 124.496 120.500 -0.058 0.000 2.471 75 R HA 0.099 4.386 4.340 -0.088 0.000 0.367 75 R C 0.894 177.135 176.300 -0.099 0.000 0.799 75 R CA -0.025 56.015 56.100 -0.100 0.000 1.055 75 R CB 0.526 30.730 30.300 -0.160 0.000 1.704 75 R HN 0.351 8.598 8.270 -0.037 0.000 0.531 76 G N -0.217 108.563 108.800 -0.033 0.000 2.435 76 G HA2 -0.430 3.555 3.960 0.042 0.000 0.245 76 G HA3 -0.430 3.516 3.960 -0.024 0.000 0.245 76 G C 0.418 175.344 174.900 0.042 0.000 1.073 76 G CA 1.576 46.679 45.100 0.005 0.000 0.638 76 G HN 0.168 8.452 8.290 -0.009 0.000 0.521 77 V N 3.077 122.962 119.914 -0.048 0.000 2.252 77 V HA -0.491 3.590 4.120 -0.065 0.000 0.255 77 V C 1.630 177.786 176.094 0.102 0.000 1.071 77 V CA 3.898 66.179 62.300 -0.032 0.000 1.050 77 V CB -0.332 31.411 31.823 -0.135 0.000 0.654 77 V HN -0.388 7.591 8.190 -0.117 0.140 0.448 78 G N -3.462 105.389 108.800 0.085 0.000 2.480 78 G HA2 -0.442 3.539 3.960 0.036 0.000 0.216 78 G HA3 -0.442 3.555 3.960 0.062 0.000 0.216 78 G C 1.363 176.477 174.900 0.357 0.000 1.200 78 G CA 2.427 47.609 45.100 0.137 0.000 0.782 78 G HN 0.326 8.638 8.290 0.037 0.000 0.554 79 Q N 2.080 122.111 119.800 0.384 0.000 2.119 79 Q HA -0.389 4.041 4.340 0.149 0.000 0.201 79 Q C 2.135 178.203 176.000 0.112 0.000 0.972 79 Q CA 3.005 58.913 55.803 0.175 0.000 0.847 79 Q CB -0.099 28.652 28.738 0.021 0.000 0.903 79 Q HN -0.481 8.005 8.270 0.359 0.000 0.433 80 Y N 2.439 122.751 120.300 0.021 0.000 2.114 80 Y HA -0.412 4.125 4.550 -0.023 0.000 0.282 80 Y C 1.888 177.782 175.900 -0.011 0.000 1.165 80 Y CA 3.476 61.572 58.100 -0.007 0.000 1.148 80 Y CB 0.070 38.525 38.460 -0.007 0.000 0.972 80 Y HN 0.445 8.884 8.280 0.264 0.000 0.504 81 L N -0.787 120.530 121.223 0.157 0.000 1.994 81 L HA -0.408 3.930 4.340 -0.002 0.000 0.208 81 L C 1.368 178.194 176.870 -0.074 0.000 1.071 81 L CA 3.347 58.212 54.840 0.042 0.000 0.745 81 L CB -0.431 41.694 42.059 0.109 0.000 0.892 81 L HN 0.211 8.608 8.230 0.278 0.000 0.431 82 L N -2.293 118.927 121.223 -0.005 0.000 2.012 82 L HA -0.456 3.839 4.340 -0.075 0.000 0.210 82 L C 2.590 179.360 176.870 -0.167 0.000 1.073 82 L CA 3.433 58.247 54.840 -0.044 0.000 0.748 82 L CB -1.435 40.682 42.059 0.097 0.000 0.891 82 L HN -0.162 8.121 8.230 0.089 0.000 0.431 83 E N -1.197 118.899 120.200 -0.174 0.000 2.077 83 E HA -0.447 3.755 4.350 -0.246 0.000 0.193 83 E C 2.403 178.838 176.600 -0.276 0.000 0.989 83 E CA 3.312 59.572 56.400 -0.233 0.000 0.800 83 E CB -0.327 29.249 29.700 -0.206 0.000 0.746 83 E HN 0.231 8.520 8.360 -0.118 0.000 0.452 84 E N -0.089 119.904 120.200 -0.346 0.000 2.085 84 E HA -0.290 3.856 4.350 -0.340 0.000 0.194 84 E C 2.436 178.880 176.600 -0.260 0.000 0.994 84 E CA 2.644 58.830 56.400 -0.356 0.000 0.801 84 E CB -0.546 28.868 29.700 -0.476 0.000 0.743 84 E HN -0.120 7.906 8.360 -0.378 0.107 0.453 85 V N -0.305 119.448 119.914 -0.269 0.000 2.295 85 V HA -0.487 3.468 4.120 -0.275 0.000 0.246 85 V C 2.218 178.173 176.094 -0.230 0.000 1.049 85 V CA 4.055 66.193 62.300 -0.269 0.000 1.024 85 V CB -0.035 31.617 31.823 -0.285 0.000 0.648 85 V HN 0.023 8.055 8.190 -0.263 0.000 0.447 86 L N -4.338 116.673 121.223 -0.353 0.000 2.376 86 L HA -0.190 3.986 4.340 -0.272 0.000 0.219 86 L C 1.240 178.056 176.870 -0.091 0.000 1.133 86 L CA 2.183 56.827 54.840 -0.326 0.000 0.816 86 L CB -0.729 41.013 42.059 -0.530 0.000 0.933 86 L HN -0.466 7.467 8.230 -0.376 0.071 0.449 87 R N -3.382 117.046 120.500 -0.120 0.000 2.210 87 R HA -0.112 4.200 4.340 -0.047 0.000 0.203 87 R C 1.519 177.798 176.300 -0.034 0.000 1.010 87 R CA 1.836 57.891 56.100 -0.075 0.000 1.008 87 R CB 0.067 30.299 30.300 -0.113 0.000 0.923 87 R HN -0.125 7.883 8.270 -0.177 0.155 0.469 88 N N -3.486 115.192 118.700 -0.037 0.000 2.254 88 N HA 0.014 4.752 4.740 -0.003 0.000 0.190 88 N C -0.645 174.895 175.510 0.051 0.000 1.107 88 N CA 1.032 54.077 53.050 -0.008 0.000 0.869 88 N CB 1.346 39.806 38.487 -0.045 0.000 0.983 88 N HN -0.428 7.800 8.380 -0.072 0.108 0.487 89 N N 1.240 120.009 118.700 0.115 0.000 2.800 89 N HA 0.471 5.296 4.740 0.141 0.000 0.240 89 N C -2.586 173.062 175.510 0.230 0.000 1.096 89 N CA -1.839 51.334 53.050 0.205 0.000 0.877 89 N CB 1.284 39.993 38.487 0.370 0.000 1.138 89 N HN -0.568 7.829 8.380 0.101 0.044 0.509 90 P HA 0.177 4.678 4.420 0.135 0.000 0.278 90 P C 0.910 178.248 177.300 0.064 0.000 1.258 90 P CA -0.667 62.495 63.100 0.103 0.000 0.811 90 P CB 0.822 32.559 31.700 0.062 0.000 1.063 91 G N 0.280 109.107 108.800 0.044 0.000 2.640 91 G HA2 -0.323 3.640 3.960 0.004 0.000 0.226 91 G HA3 -0.323 3.634 3.960 -0.005 0.000 0.226 91 G C -0.523 174.350 174.900 -0.046 0.000 1.222 91 G CA 0.692 45.793 45.100 0.002 0.000 0.729 91 G HN 0.400 8.726 8.290 0.061 0.000 0.516 92 V N 4.690 124.546 119.914 -0.096 0.000 2.416 92 V HA -0.091 4.039 4.120 -0.285 -0.181 0.260 92 V C -0.294 175.616 176.094 -0.307 0.000 1.018 92 V CA 0.487 62.600 62.300 -0.311 0.000 1.120 92 V CB -0.827 30.622 31.823 -0.624 0.000 1.081 92 V HN -0.416 7.652 8.190 -0.041 0.097 0.474 93 S N 6.229 121.809 115.700 -0.201 0.000 2.470 93 S HA 0.095 4.768 4.470 0.036 -0.182 0.222 93 S C -0.456 174.100 174.600 -0.074 0.000 1.024 93 S CA 1.509 59.670 58.200 -0.066 0.000 0.931 93 S CB 0.884 64.072 63.200 -0.019 0.000 0.791 93 S HN -0.081 8.120 8.310 -0.182 0.000 0.513 94 C N 3.030 122.215 119.300 -0.191 0.000 2.176 94 C HA 0.168 4.671 4.460 0.071 0.000 0.329 94 C C -2.469 172.455 174.990 -0.111 0.000 1.113 94 C CA -1.404 57.576 59.018 -0.063 0.000 1.562 94 C CB -1.479 26.236 27.740 -0.043 0.000 2.040 94 C HN 0.009 8.080 8.230 -0.265 0.000 0.460 95 W N 8.773 130.198 121.300 0.208 0.000 2.308 95 W HA 0.259 5.207 4.660 0.238 -0.145 0.311 95 W C -1.412 175.339 176.519 0.387 0.000 1.088 95 W CA -1.842 55.664 57.345 0.268 0.000 1.309 95 W CB 0.964 30.585 29.460 0.269 0.000 1.229 95 W HN 0.327 8.741 8.180 0.391 0.000 0.427 96 W N 5.418 126.916 121.300 0.329 0.000 2.417 96 W HA 0.603 5.565 4.660 0.278 -0.136 0.315 96 W C -2.278 174.400 176.519 0.265 0.000 1.045 96 W CA -1.892 55.605 57.345 0.253 0.000 1.221 96 W CB 3.606 33.148 29.460 0.136 0.000 1.309 96 W HN 1.206 9.716 8.180 0.549 0.000 0.453 97 M N 8.395 127.805 119.600 -0.316 0.000 2.167 97 M HA 0.655 5.307 4.480 -0.020 -0.184 0.333 97 M C -1.372 174.662 176.300 -0.443 0.000 1.030 97 M CA -1.109 54.091 55.300 -0.167 0.000 0.963 97 M CB 2.456 35.102 32.600 0.075 0.000 1.589 97 M HN 1.122 9.016 8.290 -0.476 0.110 0.431 98 A N 4.478 127.163 122.820 -0.224 0.000 2.322 98 A HA 0.104 4.188 4.320 -0.393 0.000 0.269 98 A C -0.534 176.924 177.584 -0.211 0.000 1.094 98 A CA -0.456 51.445 52.037 -0.227 0.000 0.807 98 A CB 1.118 20.106 19.000 -0.020 0.000 1.047 98 A HN 0.550 8.667 8.150 -0.055 0.000 0.487 99 D N -1.761 118.428 120.400 -0.352 0.000 2.249 99 D HA -0.189 4.142 4.640 -0.515 0.000 0.205 99 D C 0.980 177.227 176.300 -0.088 0.000 0.962 99 D CA 1.535 55.311 54.000 -0.373 0.000 0.860 99 D CB 0.370 40.895 40.800 -0.457 0.000 0.955 99 D HN 0.523 8.707 8.370 -0.311 0.000 0.505 100 A N -0.974 121.814 122.820 -0.053 0.000 2.910 100 A HA -0.375 3.946 4.320 0.002 0.000 0.267 100 A C 0.011 177.596 177.584 0.002 0.000 1.310 100 A CA 0.664 52.700 52.037 -0.001 0.000 0.934 100 A CB -1.158 17.859 19.000 0.028 0.000 1.057 100 A HN 0.117 8.222 8.150 -0.076 0.000 0.742 101 G N -3.006 105.784 108.800 -0.018 0.000 2.160 101 G HA2 -0.355 3.593 3.960 -0.019 0.000 0.251 101 G HA3 -0.355 3.606 3.960 0.002 0.000 0.251 101 G C 0.103 175.012 174.900 0.015 0.000 1.008 101 G CA 0.250 45.346 45.100 -0.006 0.000 0.724 101 G HN -0.096 8.431 8.290 -0.051 -0.267 0.514 102 V N -0.407 119.525 119.914 0.030 0.000 2.585 102 V HA -0.137 4.014 4.120 0.053 0.000 0.296 102 V C 0.400 176.526 176.094 0.052 0.000 1.035 102 V CA 0.256 62.590 62.300 0.057 0.000 1.084 102 V CB -0.111 31.772 31.823 0.099 0.000 0.953 102 V HN -0.237 7.815 8.190 0.022 0.151 0.483 103 E N 5.820 126.047 120.200 0.046 0.000 2.400 103 E HA -0.080 4.292 4.350 0.037 0.000 0.195 103 E C 1.239 177.867 176.600 0.046 0.000 1.012 103 E CA 2.117 58.541 56.400 0.040 0.000 0.875 103 E CB 0.118 29.836 29.700 0.030 0.000 0.859 103 E HN 0.513 8.900 8.360 0.045 0.000 0.498 104 D N -0.079 120.351 120.400 0.050 0.000 2.323 104 D HA 0.034 4.696 4.640 0.037 0.000 0.239 104 D C 0.678 177.022 176.300 0.073 0.000 1.129 104 D CA 0.406 54.433 54.000 0.044 0.000 0.865 104 D CB -0.938 39.875 40.800 0.022 0.000 0.913 104 D HN 0.317 8.717 8.370 0.050 0.000 0.517 105 R N 0.925 121.492 120.500 0.110 0.000 2.152 105 R HA -0.248 4.255 4.340 0.272 0.000 0.232 105 R C 1.439 177.854 176.300 0.191 0.000 1.117 105 R CA 2.816 59.037 56.100 0.203 0.000 0.981 105 R CB -0.284 30.123 30.300 0.179 0.000 0.870 105 R HN -0.369 7.806 8.270 0.088 0.148 0.451 106 G N -0.869 108.001 108.800 0.116 0.000 2.446 106 G HA2 -0.270 3.759 3.960 0.115 0.000 0.217 106 G HA3 -0.270 3.733 3.960 0.072 0.000 0.217 106 G C 1.206 176.157 174.900 0.085 0.000 1.168 106 G CA 2.211 47.370 45.100 0.098 0.000 0.771 106 G HN -0.210 8.113 8.290 0.091 0.021 0.551 107 V N 3.537 123.488 119.914 0.060 0.000 2.358 107 V HA -0.373 3.772 4.120 0.043 0.000 0.246 107 V C 1.949 178.065 176.094 0.038 0.000 1.047 107 V CA 3.553 65.876 62.300 0.039 0.000 1.035 107 V CB -0.050 31.779 31.823 0.009 0.000 0.658 107 V HN -0.889 7.334 8.190 0.055 0.000 0.452 108 M N -0.933 118.682 119.600 0.025 0.000 2.080 108 M HA -0.361 4.045 4.480 -0.124 0.000 0.260 108 M C 2.635 178.884 176.300 -0.085 0.000 1.068 108 M CA 2.704 57.968 55.300 -0.059 0.000 1.109 108 M CB -1.397 31.177 32.600 -0.043 0.000 1.342 108 M HN 0.326 8.583 8.290 0.052 0.065 0.405 109 T N 1.505 116.097 114.554 0.064 0.000 2.788 109 T HA -0.411 3.854 4.350 -0.142 0.000 0.268 109 T C 1.519 176.240 174.700 0.034 0.000 1.044 109 T CA 4.832 66.984 62.100 0.088 0.000 1.139 109 T CB -0.244 68.827 68.868 0.339 0.000 0.867 109 T HN 0.529 8.762 8.240 0.186 0.118 0.454 110 A N 2.737 125.595 122.820 0.063 0.000 1.902 110 A HA -0.206 4.138 4.320 0.040 0.000 0.217 110 A C 1.559 179.167 177.584 0.041 0.000 1.181 110 A CA 2.850 54.917 52.037 0.050 0.000 0.623 110 A CB -0.743 18.291 19.000 0.056 0.000 0.818 110 A HN -0.445 7.666 8.150 0.079 0.086 0.443 111 F N -0.157 119.729 119.950 -0.106 0.000 2.134 111 F HA -0.405 4.072 4.527 -0.083 0.000 0.299 111 F C 1.360 177.077 175.800 -0.137 0.000 1.097 111 F CA 3.420 61.345 58.000 -0.125 0.000 1.264 111 F CB 0.463 39.365 39.000 -0.164 0.000 1.001 111 F HN -0.301 8.033 8.300 0.172 0.070 0.479 112 M N -1.373 118.098 119.600 -0.216 0.000 2.086 112 M HA -0.514 3.760 4.480 -0.343 0.000 0.261 112 M C 2.478 178.713 176.300 -0.108 0.000 1.067 112 M CA 1.987 57.108 55.300 -0.300 0.000 1.116 112 M CB -1.479 30.747 32.600 -0.623 0.000 1.348 112 M HN 0.324 8.373 8.290 -0.088 0.188 0.407 113 Q N -0.770 118.985 119.800 -0.074 0.000 2.124 113 Q HA -0.199 4.302 4.340 0.008 -0.156 0.202 113 Q C 2.840 178.795 176.000 -0.076 0.000 0.977 113 Q CA 2.752 58.539 55.803 -0.027 0.000 0.850 113 Q CB -0.106 28.638 28.738 0.010 0.000 0.901 113 Q HN 0.461 8.579 8.270 -0.072 0.110 0.429 114 A N -1.401 121.350 122.820 -0.116 0.000 2.067 114 A HA -0.136 4.129 4.320 -0.090 0.000 0.217 114 A C 1.041 178.509 177.584 -0.192 0.000 1.156 114 A CA 2.027 53.986 52.037 -0.129 0.000 0.683 114 A CB -0.184 18.752 19.000 -0.107 0.000 0.808 114 A HN -0.542 7.535 8.150 -0.121 0.000 0.455 115 L N -2.763 118.289 121.223 -0.285 0.000 2.145 115 L HA 0.009 4.178 4.340 -0.285 0.000 0.201 115 L C 0.512 177.218 176.870 -0.272 0.000 1.075 115 L CA 0.651 55.300 54.840 -0.317 0.000 0.773 115 L CB 1.584 43.353 42.059 -0.484 0.000 0.936 115 L HN -0.604 7.302 8.230 -0.310 0.138 0.451 116 G N -3.905 104.747 108.800 -0.246 0.000 2.370 116 G HA2 -0.121 3.722 3.960 -0.195 0.000 0.225 116 G HA3 -0.121 3.613 3.960 -0.377 0.000 0.225 116 G C -1.643 172.978 174.900 -0.465 0.000 1.109 116 G CA -0.240 44.670 45.100 -0.316 0.000 0.871 116 G HN -0.018 8.077 8.290 -0.142 0.110 0.498 117 F N -0.108 119.765 119.950 -0.129 0.000 2.561 117 F HA 0.455 4.975 4.527 -0.011 0.000 0.321 117 F C -1.417 174.399 175.800 0.027 0.000 1.065 117 F CA -1.158 56.809 58.000 -0.056 0.000 0.934 117 F CB 3.836 42.755 39.000 -0.134 0.000 1.215 117 F HN 0.238 8.468 8.300 0.051 0.100 0.471 118 T N 3.602 118.344 114.554 0.312 0.000 2.887 118 T HA 0.377 4.860 4.350 0.223 0.000 0.288 118 T C -1.183 173.719 174.700 0.336 0.000 1.021 118 T CA -0.848 61.408 62.100 0.260 0.000 1.000 118 T CB 2.528 71.502 68.868 0.177 0.000 1.034 118 T HN 0.210 8.667 8.240 0.361 0.000 0.467 119 T N 6.642 121.365 114.554 0.281 0.000 2.744 119 T HA 0.443 5.045 4.350 0.122 -0.179 0.291 119 T C -0.374 174.392 174.700 0.110 0.000 0.957 119 T CA -0.002 62.200 62.100 0.170 0.000 1.002 119 T CB 0.537 69.480 68.868 0.124 0.000 0.919 119 T HN 0.348 8.730 8.240 0.236 0.000 0.468 120 Q N 6.674 126.540 119.800 0.111 0.000 2.414 120 Q HA 0.203 4.619 4.340 0.126 0.000 0.256 120 Q C -1.541 174.585 176.000 0.210 0.000 0.974 120 Q CA -1.008 54.900 55.803 0.174 0.000 0.723 120 Q CB 1.526 30.415 28.738 0.252 0.000 1.281 120 Q HN 0.440 8.738 8.270 0.047 0.000 0.470 121 Q N 1.004 120.875 119.800 0.118 0.000 2.475 121 Q HA -0.254 4.124 4.340 0.063 0.000 0.280 121 Q C -0.278 175.802 176.000 0.134 0.000 1.234 121 Q CA 0.550 56.417 55.803 0.106 0.000 0.873 121 Q CB -0.814 27.985 28.738 0.103 0.000 1.256 121 Q HN 0.468 8.785 8.270 0.078 0.000 0.475 122 G N -4.074 104.768 108.800 0.071 0.000 2.468 122 G HA2 -0.182 3.740 3.960 -0.063 0.000 0.143 122 G HA3 -0.182 3.842 3.960 0.107 0.000 0.143 122 G C -1.596 173.275 174.900 -0.047 0.000 1.065 122 G CA -0.640 44.478 45.100 0.031 0.000 0.776 122 G HN 0.028 8.301 8.290 0.009 0.022 0.486 123 G N -4.090 104.479 108.800 -0.384 0.000 2.369 123 G HA2 0.045 3.336 3.960 -1.116 0.000 0.307 123 G HA3 0.045 3.361 3.960 -1.074 0.000 0.307 123 G C -2.309 172.044 174.900 -0.912 0.000 1.327 123 G CA -0.426 44.131 45.100 -0.904 0.000 0.963 123 G HN -0.776 7.312 8.290 -0.336 0.000 0.590 124 W N -1.037 119.877 121.300 -0.644 0.000 2.469 124 W HA 0.734 5.493 4.660 -0.153 -0.191 0.320 124 W C -1.383 174.963 176.519 -0.287 0.000 1.086 124 W CA -1.860 55.288 57.345 -0.330 0.000 1.211 124 W CB 2.766 32.079 29.460 -0.245 0.000 1.298 124 W HN 0.596 8.154 8.180 -0.868 0.101 0.525 125 E N 1.819 122.204 120.200 0.308 0.000 2.248 125 E HA 0.826 5.665 4.350 0.535 -0.167 0.267 125 E C -1.996 174.870 176.600 0.444 0.000 0.877 125 E CA -1.857 54.822 56.400 0.466 0.000 0.759 125 E CB 4.531 34.562 29.700 0.553 0.000 1.182 125 E HN 1.168 9.623 8.360 0.349 0.114 0.418 126 K N 6.930 127.608 120.400 0.463 0.000 2.675 126 K HA 0.354 4.777 4.320 0.172 0.000 0.224 126 K C -2.207 174.581 176.600 0.313 0.000 1.003 126 K CA -0.894 55.562 56.287 0.281 0.000 1.034 126 K CB 2.347 34.885 32.500 0.063 0.000 1.218 126 K HN 0.839 9.316 8.250 0.552 0.104 0.507 127 C N 7.720 127.151 119.300 0.217 0.000 2.281 127 C HA 0.883 5.738 4.460 0.204 -0.273 0.336 127 C C 0.152 175.218 174.990 0.128 0.000 1.217 127 C CA -0.298 58.824 59.018 0.174 0.000 1.730 127 C CB -1.380 26.435 27.740 0.126 0.000 2.338 127 C HN 0.689 9.030 8.230 0.186 0.000 0.521 128 G N 0.000 108.892 108.800 0.153 0.000 5.446 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 4.004 3.960 0.073 0.000 0.244 128 G CA 0.000 45.163 45.100 0.105 0.000 0.502 128 G HN 0.000 8.318 8.290 0.209 0.098 0.925