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 2jqd_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEMDKRIYLE LRNRTPSDVK ELVLDNCKSI EGKIEGLTDE FEELEFLSTI DATA SEQUENCE NVGLTSISNL PKLNKLKKLE LSENRISGDL EVLAEKCPNL KHLNLSGNKI DATA SEQUENCE KDLSTIEPLK KLENLKSLDL FNCEVTNLNA YRENVFKLLP QVMYLDGYDR DATA SEQUENCE DNKEAPDSDV EGYV 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 4.500 4.480 0.034 0.000 0.227 1 M C 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.637 32.600 0.062 0.000 1.302 2 E N 0.967 121.181 120.200 0.023 0.000 2.605 2 E HA 0.084 4.442 4.350 0.014 0.000 0.255 2 E C 1.368 177.983 176.600 0.026 0.000 1.369 2 E CA -0.938 55.472 56.400 0.017 0.000 1.017 2 E CB 0.762 30.466 29.700 0.006 0.000 1.086 2 E HN 0.004 8.374 8.360 0.017 0.000 0.605 3 M N 0.995 120.606 119.600 0.019 0.000 2.088 3 M HA -0.474 4.017 4.480 0.019 0.000 0.256 3 M C 1.322 177.647 176.300 0.041 0.000 1.071 3 M CA 5.330 60.642 55.300 0.021 0.000 1.097 3 M CB 0.117 32.722 32.600 0.009 0.000 1.315 3 M HN -0.176 8.121 8.290 0.012 0.000 0.406 4 D N -2.889 117.535 120.400 0.041 0.000 2.144 4 D HA -0.290 4.397 4.640 0.079 0.000 0.199 4 D C 1.960 178.323 176.300 0.104 0.000 0.984 4 D CA 3.637 57.675 54.000 0.063 0.000 0.834 4 D CB -0.461 40.358 40.800 0.032 0.000 0.955 4 D HN 0.388 8.773 8.370 0.026 0.000 0.465 5 K N -1.235 119.216 120.400 0.085 0.000 2.228 5 K HA -0.141 4.309 4.320 0.217 0.000 0.202 5 K C 2.703 179.415 176.600 0.186 0.000 1.051 5 K CA 2.001 58.378 56.287 0.150 0.000 0.960 5 K CB -0.692 31.854 32.500 0.077 0.000 0.743 5 K HN -0.880 7.290 8.250 0.051 0.110 0.458 6 R N -0.134 120.433 120.500 0.111 0.000 2.091 6 R HA -0.257 4.130 4.340 0.079 0.000 0.238 6 R C 2.596 178.954 176.300 0.096 0.000 1.136 6 R CA 2.684 58.835 56.100 0.085 0.000 0.959 6 R CB -0.559 29.771 30.300 0.050 0.000 0.856 6 R HN 0.352 8.568 8.270 0.083 0.105 0.437 7 I N -0.759 119.882 120.570 0.119 0.000 2.202 7 I HA -0.479 3.767 4.170 0.127 0.000 0.242 7 I C 1.445 177.659 176.117 0.161 0.000 1.091 7 I CA 3.906 65.295 61.300 0.149 0.000 1.368 7 I CB -0.135 37.975 38.000 0.183 0.000 1.058 7 I HN -0.533 7.744 8.210 0.112 0.000 0.410 8 Y N 0.882 121.216 120.300 0.056 0.000 2.151 8 Y HA -0.484 4.085 4.550 0.032 0.000 0.284 8 Y C 1.470 177.387 175.900 0.027 0.000 1.166 8 Y CA 3.750 61.871 58.100 0.035 0.000 1.163 8 Y CB -0.246 38.228 38.460 0.023 0.000 0.974 8 Y HN 0.154 8.437 8.280 0.285 0.168 0.511 9 L N -3.891 117.297 121.223 -0.060 0.000 2.042 9 L HA -0.422 3.730 4.340 -0.313 0.000 0.210 9 L C 2.368 179.152 176.870 -0.143 0.000 1.076 9 L CA 2.945 57.695 54.840 -0.150 0.000 0.749 9 L CB -0.593 41.469 42.059 0.006 0.000 0.893 9 L HN 0.163 8.367 8.230 0.144 0.112 0.432 10 E N -1.757 118.409 120.200 -0.057 0.000 2.076 10 E HA -0.183 4.147 4.350 -0.034 0.000 0.190 10 E C 2.683 179.252 176.600 -0.052 0.000 0.979 10 E CA 2.284 58.668 56.400 -0.027 0.000 0.807 10 E CB -0.155 29.566 29.700 0.035 0.000 0.761 10 E HN -0.826 7.433 8.360 -0.007 0.096 0.454 11 L N -1.487 119.701 121.223 -0.059 0.000 2.261 11 L HA -0.182 4.389 4.340 -0.061 -0.268 0.216 11 L C 2.867 179.645 176.870 -0.154 0.000 1.114 11 L CA 2.511 57.298 54.840 -0.088 0.000 0.777 11 L CB -0.769 41.251 42.059 -0.065 0.000 0.910 11 L HN 0.417 8.634 8.230 -0.021 0.000 0.440 12 R N -2.545 117.805 120.500 -0.250 0.000 2.115 12 R HA -0.268 3.933 4.340 -0.233 0.000 0.230 12 R C 1.446 177.665 176.300 -0.135 0.000 1.111 12 R CA 2.652 58.602 56.100 -0.249 0.000 0.976 12 R CB -0.261 29.827 30.300 -0.353 0.000 0.870 12 R HN -0.237 7.710 8.270 -0.297 0.144 0.445 13 N N -1.516 117.122 118.700 -0.103 0.000 2.333 13 N HA -0.063 4.641 4.740 -0.059 0.000 0.178 13 N C -0.873 174.609 175.510 -0.047 0.000 1.018 13 N CA 1.133 54.146 53.050 -0.062 0.000 0.882 13 N CB 1.267 39.729 38.487 -0.043 0.000 0.984 13 N HN -0.348 7.813 8.380 -0.111 0.153 0.434 14 R N -3.559 116.912 120.500 -0.049 0.000 2.561 14 R HA 0.389 4.705 4.340 -0.040 0.000 0.266 14 R C -1.880 174.386 176.300 -0.056 0.000 1.091 14 R CA -1.468 54.609 56.100 -0.039 0.000 0.927 14 R CB 2.313 32.603 30.300 -0.016 0.000 1.240 14 R HN -0.271 7.965 8.270 -0.058 0.000 0.449 15 T N -0.198 114.315 114.554 -0.067 0.000 2.856 15 T HA 0.283 4.565 4.350 -0.114 0.000 0.306 15 T C 0.411 175.017 174.700 -0.155 0.000 1.062 15 T CA -1.233 60.804 62.100 -0.106 0.000 1.083 15 T CB -0.175 68.638 68.868 -0.092 0.000 0.984 15 T HN 0.270 8.478 8.240 -0.055 0.000 0.542 16 P HA -0.250 3.726 4.420 -0.740 0.000 0.218 16 P C 1.341 178.444 177.300 -0.328 0.000 1.152 16 P CA 2.707 65.416 63.100 -0.653 0.000 0.857 16 P CB -0.154 30.926 31.700 -1.034 0.000 0.787 17 S N -3.345 112.244 115.700 -0.186 0.000 2.447 17 S HA -0.187 4.431 4.470 -0.036 -0.169 0.233 17 S C 1.513 176.110 174.600 -0.005 0.000 1.006 17 S CA 3.031 61.192 58.200 -0.064 0.000 0.957 17 S CB -0.685 62.482 63.200 -0.056 0.000 0.773 17 S HN 0.035 8.200 8.310 -0.194 0.028 0.507 18 D N 0.528 120.921 120.400 -0.012 0.000 2.360 18 D HA 0.093 4.745 4.640 0.020 0.000 0.210 18 D C -0.373 175.958 176.300 0.051 0.000 1.047 18 D CA -0.596 53.413 54.000 0.015 0.000 0.854 18 D CB 1.114 41.913 40.800 -0.003 0.000 0.936 18 D HN -0.016 8.164 8.370 -0.048 0.161 0.514 19 V N 2.749 122.717 119.914 0.090 0.000 2.381 19 V HA -0.207 3.980 4.120 0.111 0.000 0.257 19 V C -0.462 175.735 176.094 0.173 0.000 1.057 19 V CA 1.064 63.459 62.300 0.158 0.000 1.013 19 V CB -0.603 31.397 31.823 0.294 0.000 1.069 19 V HN -0.679 7.375 8.190 0.064 0.174 0.484 20 K N 4.883 125.352 120.400 0.116 0.000 2.186 20 K HA 0.031 4.744 4.320 0.107 -0.329 0.202 20 K C -0.952 175.720 176.600 0.121 0.000 1.052 20 K CA 1.553 57.903 56.287 0.105 0.000 0.965 20 K CB 1.074 33.619 32.500 0.074 0.000 0.746 20 K HN -0.129 8.177 8.250 0.093 0.000 0.457 21 E N -4.209 116.070 120.200 0.131 0.000 2.290 21 E HA 0.851 5.508 4.350 0.118 -0.236 0.274 21 E C -2.015 174.645 176.600 0.100 0.000 0.889 21 E CA -1.691 54.808 56.400 0.166 0.000 0.760 21 E CB 2.275 32.190 29.700 0.359 0.000 1.206 21 E HN -0.718 7.712 8.360 0.117 0.000 0.419 22 L N 1.923 123.145 121.223 -0.002 0.000 2.516 22 L HA 0.467 4.824 4.340 0.028 0.000 0.267 22 L C -2.210 174.589 176.870 -0.120 0.000 0.957 22 L CA 0.059 54.884 54.840 -0.026 0.000 0.860 22 L CB 3.231 45.285 42.059 -0.009 0.000 1.265 22 L HN -0.116 8.062 8.230 -0.085 0.000 0.403 23 V N 6.179 126.050 119.914 -0.072 0.000 2.459 23 V HA 0.370 4.504 4.120 -0.197 -0.132 0.295 23 V C -0.655 175.401 176.094 -0.063 0.000 1.029 23 V CA -1.135 61.099 62.300 -0.110 0.000 0.874 23 V CB 1.769 33.555 31.823 -0.061 0.000 0.985 23 V HN 0.058 8.242 8.190 -0.011 0.000 0.438 24 L N 8.217 129.392 121.223 -0.079 0.000 2.352 24 L HA 0.189 4.514 4.340 -0.025 0.000 0.272 24 L C -1.445 175.402 176.870 -0.037 0.000 1.109 24 L CA -1.753 53.059 54.840 -0.046 0.000 0.952 24 L CB -1.899 40.131 42.059 -0.049 0.000 1.314 24 L HN 0.558 8.717 8.230 -0.117 0.000 0.427 25 D N 3.322 123.710 120.400 -0.021 0.000 2.313 25 D HA 0.079 4.708 4.640 -0.019 0.000 0.239 25 D C 0.387 176.683 176.300 -0.006 0.000 1.142 25 D CA -0.476 53.517 54.000 -0.013 0.000 0.847 25 D CB 1.032 41.831 40.800 -0.002 0.000 1.082 25 D HN -0.198 8.164 8.370 -0.013 0.000 0.480 26 N N 3.768 122.464 118.700 -0.008 0.000 2.714 26 N HA -0.460 4.527 4.740 -0.005 -0.250 0.252 26 N C -1.683 173.826 175.510 -0.002 0.000 1.014 26 N CA 1.755 54.803 53.050 -0.004 0.000 0.735 26 N CB -1.159 37.327 38.487 -0.000 0.000 0.924 26 N HN 0.457 8.830 8.380 -0.012 0.000 0.540 27 C N -0.910 118.388 119.300 -0.004 0.000 2.322 27 C HA 0.118 4.581 4.460 0.004 0.000 0.324 27 C C -0.659 174.331 174.990 -0.001 0.000 1.284 27 C CA -1.670 57.348 59.018 0.001 0.000 1.606 27 C CB 1.858 29.599 27.740 0.002 0.000 2.251 27 C HN -0.103 8.122 8.230 -0.008 0.000 0.502 28 K N 4.477 124.878 120.400 0.002 0.000 2.447 28 K HA -0.085 4.234 4.320 -0.001 0.000 0.281 28 K C -0.691 175.910 176.600 0.001 0.000 1.031 28 K CA 0.350 56.638 56.287 0.000 0.000 1.019 28 K CB -0.081 32.419 32.500 0.001 0.000 0.918 28 K HN 0.452 8.704 8.250 0.004 0.000 0.476 29 S N 2.497 118.196 115.700 -0.002 0.000 2.634 29 S HA -0.075 4.396 4.470 0.000 0.000 0.261 29 S C 1.122 175.721 174.600 -0.001 0.000 1.271 29 S CA -0.431 57.768 58.200 -0.001 0.000 0.985 29 S CB 0.862 64.060 63.200 -0.004 0.000 0.968 29 S HN 0.372 8.680 8.310 -0.003 0.000 0.568 30 I N 0.902 121.471 120.570 -0.000 0.000 2.202 30 I HA -0.222 3.946 4.170 -0.003 0.000 0.242 30 I C 0.758 176.873 176.117 -0.003 0.000 1.091 30 I CA 2.160 63.459 61.300 -0.002 0.000 1.368 30 I CB -0.512 37.487 38.000 -0.001 0.000 1.058 30 I HN 0.239 8.449 8.210 0.001 0.000 0.410 31 E N -3.009 117.190 120.200 -0.003 0.000 2.512 31 E HA 0.033 4.381 4.350 -0.003 0.000 0.281 31 E C -0.841 175.757 176.600 -0.003 0.000 1.098 31 E CA 0.258 56.657 56.400 -0.003 0.000 2.055 31 E CB 0.073 29.771 29.700 -0.003 0.000 2.653 31 E HN -0.625 7.733 8.360 -0.002 0.000 1.080 32 G N 0.061 108.859 108.800 -0.003 0.000 4.596 32 G HA2 0.107 4.064 3.960 -0.005 0.000 0.276 32 G HA3 0.107 4.065 3.960 -0.003 0.000 0.276 32 G C -1.165 173.734 174.900 -0.003 0.000 1.013 32 G CA -0.280 44.818 45.100 -0.004 0.000 0.778 32 G HN -0.013 8.275 8.290 -0.002 0.000 0.389 33 K N -0.786 119.613 120.400 -0.001 0.000 2.378 33 K HA 0.409 4.933 4.320 0.001 -0.204 0.252 33 K C -0.639 175.963 176.600 0.003 0.000 0.931 33 K CA -1.944 54.344 56.287 0.001 0.000 0.794 33 K CB 2.362 34.864 32.500 0.004 0.000 1.181 33 K HN -0.589 7.660 8.250 -0.001 0.000 0.425 34 I N 3.759 124.331 120.570 0.003 0.000 2.333 34 I HA -0.205 3.965 4.170 -0.000 0.000 0.246 34 I C 0.900 177.030 176.117 0.022 0.000 1.106 34 I CA 2.450 63.753 61.300 0.005 0.000 1.411 34 I CB 0.775 38.771 38.000 -0.006 0.000 1.082 34 I HN 0.640 8.852 8.210 0.003 0.000 0.420 35 E N -3.426 116.791 120.200 0.029 0.000 4.724 35 E HA -0.366 4.005 4.350 0.035 0.000 0.169 35 E C 0.810 177.453 176.600 0.071 0.000 1.223 35 E CA 2.197 58.621 56.400 0.039 0.000 2.386 35 E CB -2.013 27.703 29.700 0.026 0.000 1.790 35 E HN 0.176 8.550 8.360 0.023 0.000 0.449 36 G N -1.115 107.738 108.800 0.089 0.000 2.421 36 G HA2 -0.230 3.891 3.960 0.150 0.000 0.217 36 G HA3 -0.230 3.823 3.960 0.155 0.000 0.217 36 G C -0.566 174.494 174.900 0.266 0.000 1.143 36 G CA 1.265 46.459 45.100 0.156 0.000 0.784 36 G HN 0.224 8.448 8.290 0.065 0.105 0.541 37 L N 1.156 122.481 121.223 0.171 0.000 2.404 37 L HA 0.101 4.652 4.340 0.352 0.000 0.277 37 L C -0.809 176.194 176.870 0.222 0.000 1.184 37 L CA -0.417 54.525 54.840 0.169 0.000 1.013 37 L CB -0.361 41.655 42.059 -0.072 0.000 1.318 37 L HN -0.467 7.794 8.230 0.089 0.023 0.435 38 T N 0.392 115.169 114.554 0.373 0.000 2.936 38 T HA 0.302 4.738 4.350 0.144 0.000 0.282 38 T C -0.083 174.775 174.700 0.265 0.000 1.003 38 T CA -2.417 59.814 62.100 0.218 0.000 1.005 38 T CB 2.098 71.035 68.868 0.115 0.000 1.097 38 T HN -0.478 8.117 8.240 0.592 0.000 0.532 39 D N -3.644 116.841 120.400 0.141 0.000 2.400 39 D HA -0.095 4.646 4.640 0.170 0.000 0.243 39 D C -0.036 176.317 176.300 0.088 0.000 1.184 39 D CA 0.587 54.662 54.000 0.124 0.000 0.853 39 D CB -1.341 39.503 40.800 0.073 0.000 0.944 39 D HN 0.313 8.741 8.370 0.097 0.000 0.501 40 E N -2.521 117.711 120.200 0.053 0.000 2.447 40 E HA -0.015 4.315 4.350 -0.033 0.000 0.195 40 E C 0.193 176.724 176.600 -0.115 0.000 1.028 40 E CA 0.105 56.465 56.400 -0.067 0.000 0.876 40 E CB 0.285 29.890 29.700 -0.159 0.000 0.885 40 E HN -0.566 7.701 8.360 0.091 0.148 0.500 41 F N -0.021 119.933 119.950 0.007 0.000 2.662 41 F HA 0.037 4.662 4.527 0.007 -0.094 0.343 41 F C 1.041 176.846 175.800 0.008 0.000 1.302 41 F CA 0.276 58.280 58.000 0.007 0.000 1.142 41 F CB -1.551 37.452 39.000 0.004 0.000 1.524 41 F HN -0.691 7.726 8.300 0.277 0.050 0.668 42 E N 4.045 124.311 120.200 0.110 0.000 2.031 42 E HA -0.242 4.152 4.350 0.073 0.000 0.193 42 E C 0.181 176.835 176.600 0.091 0.000 0.994 42 E CA 3.098 59.545 56.400 0.078 0.000 0.800 42 E CB 0.330 30.051 29.700 0.036 0.000 0.752 42 E HN -0.214 8.146 8.360 0.039 0.023 0.447 43 E N -3.699 116.562 120.200 0.101 0.000 2.939 43 E HA 0.181 4.574 4.350 0.072 0.000 0.215 43 E C -1.500 175.165 176.600 0.109 0.000 1.025 43 E CA -1.942 54.510 56.400 0.086 0.000 1.259 43 E CB 0.116 29.853 29.700 0.062 0.000 1.228 43 E HN -0.597 7.828 8.360 0.109 0.000 0.443 44 L N 2.249 123.554 121.223 0.136 0.000 2.325 44 L HA 0.171 4.851 4.340 0.116 -0.271 0.284 44 L C -0.769 176.130 176.870 0.049 0.000 1.089 44 L CA 0.175 55.076 54.840 0.102 0.000 0.836 44 L CB -0.406 41.694 42.059 0.067 0.000 1.184 44 L HN -0.605 7.643 8.230 0.154 0.075 0.444 45 E N 6.843 127.082 120.200 0.064 0.000 2.228 45 E HA 0.180 4.699 4.350 0.054 -0.137 0.197 45 E C -0.695 175.966 176.600 0.102 0.000 0.909 45 E CA 0.990 57.434 56.400 0.073 0.000 0.911 45 E CB 2.119 31.867 29.700 0.080 0.000 0.887 45 E HN 0.820 9.113 8.360 0.083 0.117 0.481 46 F N 1.030 120.953 119.950 -0.045 0.000 2.444 46 F HA 0.519 5.143 4.527 -0.068 -0.138 0.342 46 F C -2.508 173.251 175.800 -0.068 0.000 1.121 46 F CA -1.003 56.960 58.000 -0.063 0.000 0.997 46 F CB 3.237 42.195 39.000 -0.070 0.000 1.130 46 F HN -0.307 8.112 8.300 0.199 0.000 0.454 47 L N 7.444 128.181 121.223 -0.810 0.000 2.513 47 L HA 0.502 4.571 4.340 -0.692 -0.144 0.261 47 L C -2.752 173.702 176.870 -0.695 0.000 0.945 47 L CA -0.599 53.828 54.840 -0.690 0.000 0.848 47 L CB 4.221 46.055 42.059 -0.375 0.000 1.334 47 L HN 0.391 8.206 8.230 -0.693 0.000 0.407 48 S N 4.122 119.482 115.700 -0.567 0.000 2.548 48 S HA 0.785 5.254 4.470 -0.275 -0.164 0.286 48 S C -1.232 173.252 174.600 -0.193 0.000 1.098 48 S CA -1.302 56.698 58.200 -0.332 0.000 0.930 48 S CB 3.637 66.672 63.200 -0.275 0.000 1.070 48 S HN 0.324 8.319 8.310 -0.524 0.000 0.480 49 T N 0.599 115.079 114.554 -0.124 0.000 3.585 49 T HA 0.332 4.833 4.350 -0.083 -0.200 0.252 49 T C -0.900 173.770 174.700 -0.051 0.000 1.382 49 T CA -1.184 60.866 62.100 -0.083 0.000 1.584 49 T CB 0.262 69.084 68.868 -0.077 0.000 0.892 49 T HN 0.842 8.912 8.240 -0.111 0.104 0.671 50 I N 3.080 123.625 120.570 -0.042 0.000 2.494 50 I HA -0.175 4.206 4.170 -0.018 -0.221 0.289 50 I C 0.101 176.208 176.117 -0.016 0.000 1.106 50 I CA -1.842 59.445 61.300 -0.022 0.000 1.369 50 I CB -2.370 35.623 38.000 -0.012 0.000 1.410 50 I HN -0.559 7.621 8.210 -0.050 0.000 0.523 51 N N 6.966 125.659 118.700 -0.012 0.000 2.648 51 N HA -0.449 4.547 4.740 -0.008 -0.261 0.265 51 N C -0.473 175.030 175.510 -0.011 0.000 1.100 51 N CA 1.116 54.160 53.050 -0.009 0.000 0.715 51 N CB -1.055 37.430 38.487 -0.005 0.000 0.881 51 N HN 0.101 8.473 8.380 -0.013 0.000 0.548 52 V N -6.639 113.267 119.914 -0.014 0.000 3.477 52 V HA 0.537 4.744 4.120 -0.011 -0.093 0.297 52 V C 0.233 176.320 176.094 -0.011 0.000 1.433 52 V CA -1.668 60.624 62.300 -0.014 0.000 1.052 52 V CB 0.571 32.382 31.823 -0.020 0.000 0.895 52 V HN -0.546 7.868 8.190 -0.016 -0.233 0.438 53 G N -0.749 108.045 108.800 -0.010 0.000 2.132 53 G HA2 -0.398 3.557 3.960 -0.007 0.000 0.228 53 G HA3 -0.398 3.557 3.960 -0.007 0.000 0.228 53 G C -0.602 174.292 174.900 -0.009 0.000 1.000 53 G CA 0.246 45.342 45.100 -0.008 0.000 0.693 53 G HN -0.634 7.753 8.290 -0.011 -0.103 0.515 54 L N -0.584 120.632 121.223 -0.012 0.000 2.369 54 L HA 0.011 4.344 4.340 -0.011 0.000 0.279 54 L C -0.389 176.474 176.870 -0.011 0.000 1.108 54 L CA -0.186 54.646 54.840 -0.013 0.000 0.852 54 L CB -0.569 41.480 42.059 -0.018 0.000 1.169 54 L HN -0.190 8.358 8.230 -0.014 -0.326 0.452 55 T N 2.978 117.526 114.554 -0.009 0.000 3.044 55 T HA -0.116 4.262 4.350 -0.008 -0.033 0.255 55 T C -1.166 173.529 174.700 -0.008 0.000 1.073 55 T CA 0.361 62.457 62.100 -0.008 0.000 1.125 55 T CB 0.678 69.543 68.868 -0.007 0.000 0.908 55 T HN 0.362 8.597 8.240 -0.008 0.000 0.480 56 S N -1.916 113.779 115.700 -0.008 0.000 2.548 56 S HA 0.278 4.744 4.470 -0.008 0.000 0.276 56 S C -1.148 173.446 174.600 -0.010 0.000 1.129 56 S CA -0.671 57.524 58.200 -0.008 0.000 0.931 56 S CB 2.986 66.182 63.200 -0.006 0.000 1.068 56 S HN -0.588 7.717 8.310 -0.009 0.000 0.480 57 I N -2.140 118.424 120.570 -0.010 0.000 3.864 57 I HA 0.277 4.437 4.170 -0.016 0.000 0.326 57 I C 0.424 176.536 176.117 -0.009 0.000 1.444 57 I CA -0.456 60.837 61.300 -0.013 0.000 1.195 57 I CB -0.279 37.712 38.000 -0.015 0.000 1.124 57 I HN 0.572 8.776 8.210 -0.009 0.000 0.407 58 S N 3.896 119.593 115.700 -0.006 0.000 2.930 58 S HA -0.011 4.457 4.470 -0.002 0.000 0.257 58 S C -0.673 173.926 174.600 -0.002 0.000 1.208 58 S CA 0.873 59.071 58.200 -0.003 0.000 1.233 58 S CB -0.859 62.340 63.200 -0.002 0.000 0.900 58 S HN 0.197 8.399 8.310 -0.006 0.104 0.472 59 N N 0.159 118.856 118.700 -0.004 0.000 2.307 59 N HA 0.120 4.862 4.740 0.004 0.000 0.248 59 N C -1.335 174.173 175.510 -0.003 0.000 1.322 59 N CA -0.158 52.892 53.050 -0.001 0.000 0.861 59 N CB 1.866 40.351 38.487 -0.004 0.000 1.303 59 N HN -0.279 7.962 8.380 -0.008 0.134 0.498 60 L N 2.291 123.511 121.223 -0.005 0.000 2.292 60 L HA 0.327 4.654 4.340 -0.021 0.000 0.284 60 L C -2.422 174.452 176.870 0.006 0.000 1.065 60 L CA -2.425 52.409 54.840 -0.010 0.000 0.806 60 L CB 0.189 42.239 42.059 -0.015 0.000 1.175 60 L HN -0.809 7.418 8.230 -0.004 0.000 0.431 61 P HA 0.183 4.626 4.420 0.037 0.000 0.278 61 P C -1.404 175.914 177.300 0.031 0.000 1.258 61 P CA -1.443 61.680 63.100 0.037 0.000 0.811 61 P CB 1.235 32.980 31.700 0.076 0.000 1.063 62 K N 0.757 121.179 120.400 0.038 0.000 2.083 62 K HA -0.044 4.417 4.320 0.025 -0.126 0.246 62 K C -0.757 175.869 176.600 0.043 0.000 1.160 62 K CA -0.346 55.961 56.287 0.033 0.000 1.060 62 K CB -0.863 31.655 32.500 0.030 0.000 1.417 62 K HN 0.220 8.495 8.250 0.042 0.000 0.329 63 L N 6.994 128.239 121.223 0.036 0.000 2.328 63 L HA 0.131 4.511 4.340 0.067 0.000 0.280 63 L C -0.253 176.639 176.870 0.037 0.000 1.111 63 L CA -0.569 54.297 54.840 0.044 0.000 0.909 63 L CB -0.837 41.236 42.059 0.022 0.000 1.277 63 L HN -0.175 8.047 8.230 0.023 0.022 0.433 64 N N 2.866 121.591 118.700 0.041 0.000 2.521 64 N HA -0.050 4.709 4.740 0.032 0.000 0.188 64 N C 0.060 175.592 175.510 0.037 0.000 1.146 64 N CA 1.584 54.655 53.050 0.035 0.000 0.893 64 N CB 0.234 38.741 38.487 0.033 0.000 0.975 64 N HN 0.214 8.623 8.380 0.048 0.000 0.451 65 K N -1.993 118.432 120.400 0.043 0.000 2.537 65 K HA 0.125 4.468 4.320 0.039 0.000 0.206 65 K C -1.180 175.446 176.600 0.043 0.000 1.041 65 K CA -1.020 55.293 56.287 0.043 0.000 1.090 65 K CB 0.179 32.708 32.500 0.048 0.000 0.833 65 K HN -0.324 7.884 8.250 0.048 0.070 0.493 66 L N 0.183 121.428 121.223 0.037 0.000 2.452 66 L HA -0.100 4.479 4.340 0.027 -0.222 0.267 66 L C 0.464 177.360 176.870 0.044 0.000 1.188 66 L CA 1.180 56.038 54.840 0.031 0.000 0.821 66 L CB 0.827 42.895 42.059 0.016 0.000 1.102 66 L HN -0.406 7.874 8.230 0.035 -0.028 0.470 67 K N -0.956 119.476 120.400 0.053 0.000 2.585 67 K HA 0.335 4.697 4.320 0.070 0.000 0.198 67 K C -0.624 176.033 176.600 0.095 0.000 1.403 67 K CA -0.295 56.033 56.287 0.069 0.000 1.021 67 K CB 3.454 35.989 32.500 0.059 0.000 1.558 67 K HN 0.453 8.644 8.250 0.047 0.087 0.524 68 K N -0.326 120.128 120.400 0.090 0.000 2.426 68 K HA 0.483 5.088 4.320 0.193 -0.169 0.254 68 K C -1.809 174.813 176.600 0.036 0.000 0.936 68 K CA -0.833 55.521 56.287 0.111 0.000 0.801 68 K CB 3.190 35.765 32.500 0.124 0.000 1.139 68 K HN 0.217 8.407 8.250 0.080 0.108 0.424 69 L N 5.214 126.484 121.223 0.078 0.000 2.377 69 L HA 0.558 4.998 4.340 -0.116 -0.169 0.270 69 L C -1.742 175.137 176.870 0.016 0.000 0.991 69 L CA -1.278 53.551 54.840 -0.017 0.000 0.851 69 L CB 2.700 44.750 42.059 -0.015 0.000 1.218 69 L HN 0.806 9.147 8.230 0.185 0.000 0.420 70 E N 4.943 125.110 120.200 -0.055 0.000 2.089 70 E HA 0.210 4.588 4.350 0.045 0.000 0.284 70 E C -1.015 175.559 176.600 -0.044 0.000 1.023 70 E CA -0.733 55.657 56.400 -0.016 0.000 0.819 70 E CB 0.218 29.902 29.700 -0.027 0.000 1.076 70 E HN 0.922 9.075 8.360 -0.170 0.105 0.396 71 L N 4.295 125.508 121.223 -0.017 0.000 2.965 71 L HA 0.360 4.676 4.340 -0.039 0.000 0.254 71 L C -0.919 175.945 176.870 -0.010 0.000 1.220 71 L CA -1.100 53.727 54.840 -0.023 0.000 1.023 71 L CB 0.593 42.641 42.059 -0.019 0.000 1.355 71 L HN -0.446 7.786 8.230 0.004 0.000 0.545 72 S N -0.417 115.283 115.700 -0.001 0.000 2.568 72 S HA -0.170 4.575 4.470 0.016 -0.266 0.282 72 S C 0.552 175.153 174.600 0.002 0.000 1.338 72 S CA 1.764 59.970 58.200 0.010 0.000 1.045 72 S CB 0.436 63.648 63.200 0.020 0.000 0.873 72 S HN -0.651 7.569 8.310 -0.002 0.090 0.516 73 E N -1.217 118.987 120.200 0.007 0.000 2.442 73 E HA -0.417 3.936 4.350 0.006 0.000 0.256 73 E C -2.176 174.423 176.600 -0.003 0.000 1.095 73 E CA 1.680 58.081 56.400 0.003 0.000 0.747 73 E CB -2.193 27.509 29.700 0.003 0.000 1.310 73 E HN 0.538 8.997 8.360 0.013 -0.091 0.396 74 N N -2.388 116.310 118.700 -0.004 0.000 2.380 74 N HA 0.293 5.029 4.740 -0.008 0.000 0.290 74 N C -0.868 174.638 175.510 -0.007 0.000 1.236 74 N CA -0.750 52.295 53.050 -0.008 0.000 0.780 74 N CB 3.650 42.130 38.487 -0.012 0.000 1.438 74 N HN -0.758 7.825 8.380 -0.002 -0.204 0.491 75 R N 0.111 120.607 120.500 -0.008 0.000 2.823 75 R HA 0.014 4.350 4.340 -0.007 0.000 0.250 75 R C -0.639 175.657 176.300 -0.008 0.000 1.332 75 R CA -0.351 55.745 56.100 -0.007 0.000 1.259 75 R CB -0.725 29.571 30.300 -0.007 0.000 1.225 75 R HN -0.108 8.158 8.270 -0.008 0.000 0.545 76 I N 1.103 121.667 120.570 -0.009 0.000 2.671 76 I HA -0.142 4.239 4.170 -0.009 -0.216 0.285 76 I C 0.073 176.185 176.117 -0.009 0.000 1.148 76 I CA -0.260 61.034 61.300 -0.009 0.000 1.386 76 I CB -1.847 36.148 38.000 -0.009 0.000 1.406 76 I HN -0.830 7.240 8.210 -0.008 0.135 0.540 77 S N 4.677 120.372 115.700 -0.008 0.000 2.749 77 S HA 0.302 4.948 4.470 -0.010 -0.182 0.246 77 S C -0.460 174.136 174.600 -0.008 0.000 1.023 77 S CA -0.821 57.374 58.200 -0.009 0.000 1.012 77 S CB 1.069 64.264 63.200 -0.008 0.000 0.942 77 S HN -0.065 8.241 8.310 -0.008 0.000 0.531 78 G N 1.928 110.723 108.800 -0.007 0.000 2.347 78 G HA2 -0.191 3.765 3.960 -0.006 0.000 0.224 78 G HA3 -0.191 3.766 3.960 -0.005 0.000 0.224 78 G C -2.412 172.485 174.900 -0.005 0.000 1.318 78 G CA 0.190 45.286 45.100 -0.006 0.000 1.016 78 G HN -0.938 7.275 8.290 -0.008 0.073 0.469 79 D N -1.481 118.916 120.400 -0.004 0.000 2.945 79 D HA -0.242 4.396 4.640 -0.002 0.000 0.225 79 D C 0.948 177.247 176.300 -0.003 0.000 1.158 79 D CA 1.602 55.600 54.000 -0.003 0.000 0.805 79 D CB -0.834 39.964 40.800 -0.004 0.000 1.098 79 D HN 0.213 8.581 8.370 -0.004 0.000 0.426 80 L N -2.829 118.392 121.223 -0.003 0.000 2.418 80 L HA -0.138 4.201 4.340 -0.003 0.000 0.218 80 L C 1.610 178.480 176.870 -0.000 0.000 1.125 80 L CA 1.954 56.792 54.840 -0.002 0.000 0.835 80 L CB -0.176 41.881 42.059 -0.003 0.000 0.953 80 L HN -0.178 8.021 8.230 -0.003 0.029 0.454 81 E N 0.119 120.319 120.200 0.000 0.000 2.401 81 E HA -0.204 4.147 4.350 0.003 0.000 0.199 81 E C 1.625 178.227 176.600 0.003 0.000 1.023 81 E CA 2.481 58.882 56.400 0.002 0.000 0.859 81 E CB -0.982 28.719 29.700 0.002 0.000 0.780 81 E HN 0.382 8.692 8.360 -0.000 0.049 0.523 82 V N 0.037 119.952 119.914 0.002 0.000 2.871 82 V HA -0.205 3.917 4.120 0.004 0.000 0.256 82 V C 0.441 176.537 176.094 0.004 0.000 1.082 82 V CA 1.606 63.908 62.300 0.003 0.000 1.105 82 V CB -0.143 31.680 31.823 0.001 0.000 0.713 82 V HN -0.778 7.354 8.190 0.001 0.059 0.473 83 L N -1.552 119.673 121.223 0.004 0.000 2.201 83 L HA -0.240 4.103 4.340 0.004 0.000 0.212 83 L C 1.518 178.394 176.870 0.009 0.000 1.105 83 L CA 2.394 57.237 54.840 0.005 0.000 0.775 83 L CB -1.105 40.958 42.059 0.005 0.000 0.913 83 L HN -0.123 7.942 8.230 0.003 0.167 0.440 84 A N -3.139 119.686 122.820 0.009 0.000 2.019 84 A HA -0.241 4.087 4.320 0.013 0.000 0.219 84 A C 0.947 178.538 177.584 0.012 0.000 1.164 84 A CA 2.285 54.328 52.037 0.011 0.000 0.644 84 A CB -0.575 18.431 19.000 0.010 0.000 0.805 84 A HN -0.404 7.722 8.150 0.007 0.028 0.449 85 E N -2.312 117.894 120.200 0.011 0.000 2.099 85 E HA 0.015 4.373 4.350 0.013 0.000 0.191 85 E C 1.262 177.870 176.600 0.014 0.000 0.962 85 E CA 1.228 57.635 56.400 0.012 0.000 0.826 85 E CB 0.503 30.209 29.700 0.011 0.000 0.788 85 E HN -0.588 7.629 8.360 0.009 0.149 0.461 86 K N -4.101 116.306 120.400 0.012 0.000 2.365 86 K HA 0.087 4.417 4.320 0.016 0.000 0.197 86 K C -0.120 176.488 176.600 0.013 0.000 1.042 86 K CA -0.013 56.282 56.287 0.012 0.000 0.987 86 K CB 0.641 33.146 32.500 0.007 0.000 0.779 86 K HN -0.179 8.077 8.250 0.010 0.000 0.484 87 C N -2.472 116.836 119.300 0.014 0.000 2.955 87 C HA 0.645 5.116 4.460 0.018 0.000 0.229 87 C C -2.092 172.911 174.990 0.022 0.000 1.842 87 C CA -3.256 55.772 59.018 0.017 0.000 1.539 87 C CB -0.094 27.654 27.740 0.014 0.000 2.869 87 C HN 0.230 8.328 8.230 0.013 0.140 0.503 88 P HA 0.144 4.578 4.420 0.023 0.000 0.249 88 P C -1.747 175.570 177.300 0.028 0.000 1.593 88 P CA 0.564 63.679 63.100 0.024 0.000 0.896 88 P CB -1.609 30.104 31.700 0.021 0.000 1.581 89 N N -4.346 114.373 118.700 0.032 0.000 1.958 89 N HA -0.067 4.695 4.740 0.037 0.000 0.223 89 N C -1.346 174.191 175.510 0.046 0.000 1.395 89 N CA -0.046 53.026 53.050 0.037 0.000 0.737 89 N CB 0.747 39.255 38.487 0.034 0.000 1.155 89 N HN -0.195 8.063 8.380 0.031 0.140 0.529 90 L N 0.073 121.324 121.223 0.047 0.000 2.326 90 L HA 0.084 4.463 4.340 0.066 0.000 0.278 90 L C -0.577 176.339 176.870 0.077 0.000 1.092 90 L CA -0.006 54.870 54.840 0.061 0.000 0.810 90 L CB 1.286 43.376 42.059 0.051 0.000 1.153 90 L HN -0.734 7.520 8.230 0.040 0.000 0.439 91 K N 1.145 121.609 120.400 0.107 0.000 2.412 91 K HA 0.181 4.662 4.320 0.100 -0.102 0.202 91 K C -0.551 176.148 176.600 0.165 0.000 1.102 91 K CA -0.050 56.312 56.287 0.124 0.000 1.027 91 K CB 1.710 34.287 32.500 0.129 0.000 0.931 91 K HN 0.011 8.331 8.250 0.117 0.000 0.557 92 H N 1.671 120.779 119.070 0.063 0.000 2.823 92 H HA 0.661 5.473 4.556 0.079 -0.209 0.332 92 H C -2.731 172.629 175.328 0.053 0.000 0.980 92 H CA -0.999 55.090 56.048 0.068 0.000 1.286 92 H CB 3.011 32.815 29.762 0.070 0.000 1.541 92 H HN -0.628 7.777 8.280 0.209 0.000 0.521 93 L N 7.839 129.026 121.223 -0.060 0.000 2.409 93 L HA 0.722 5.307 4.340 0.081 -0.196 0.272 93 L C -2.741 174.094 176.870 -0.058 0.000 0.980 93 L CA -1.118 53.722 54.840 0.000 0.000 0.826 93 L CB 4.462 46.523 42.059 0.003 0.000 1.268 93 L HN 0.030 8.135 8.230 -0.208 0.000 0.407 94 N N 6.076 124.788 118.700 0.020 0.000 2.425 94 N HA 0.309 5.051 4.740 0.003 0.000 0.268 94 N C -0.816 174.710 175.510 0.026 0.000 0.991 94 N CA -0.008 53.059 53.050 0.028 0.000 0.931 94 N CB 1.263 39.799 38.487 0.082 0.000 1.130 94 N HN 0.365 8.785 8.380 0.068 0.000 0.493 95 L N 3.290 124.531 121.223 0.030 0.000 3.141 95 L HA 0.254 4.602 4.340 0.014 0.000 0.267 95 L C -0.997 175.894 176.870 0.036 0.000 1.281 95 L CA -1.317 53.536 54.840 0.022 0.000 1.037 95 L CB -0.125 41.939 42.059 0.008 0.000 1.407 95 L HN 0.597 8.851 8.230 0.040 0.000 0.566 96 S N 1.573 117.310 115.700 0.061 0.000 2.466 96 S HA -0.092 4.601 4.470 0.112 -0.156 0.286 96 S C 1.114 175.744 174.600 0.049 0.000 1.221 96 S CA 1.608 59.861 58.200 0.087 0.000 1.091 96 S CB -0.509 62.754 63.200 0.106 0.000 0.956 96 S HN -0.779 7.488 8.310 0.061 0.080 0.501 97 G N 5.804 114.626 108.800 0.036 0.000 2.143 97 G HA2 -0.495 3.684 3.960 0.010 0.000 0.249 97 G HA3 -0.495 3.696 3.960 0.021 -0.218 0.249 97 G C -1.215 173.687 174.900 0.004 0.000 0.981 97 G CA 0.469 45.579 45.100 0.017 0.000 0.665 97 G HN 0.278 8.595 8.290 0.035 -0.007 0.528 98 N N -0.071 118.629 118.700 0.001 0.000 2.508 98 N HA 0.494 5.439 4.740 -0.005 -0.208 0.285 98 N C -0.393 175.110 175.510 -0.013 0.000 1.144 98 N CA -1.451 51.596 53.050 -0.005 0.000 0.978 98 N CB 1.558 40.043 38.487 -0.003 0.000 1.180 98 N HN -0.422 7.912 8.380 0.006 0.049 0.484 99 K N 1.748 122.140 120.400 -0.013 0.000 3.165 99 K HA 0.070 4.378 4.320 -0.019 0.000 0.270 99 K C -0.876 175.714 176.600 -0.017 0.000 1.111 99 K CA -1.070 55.207 56.287 -0.016 0.000 1.216 99 K CB -1.642 30.850 32.500 -0.013 0.000 1.229 99 K HN -0.034 8.210 8.250 -0.010 0.000 0.435 100 I N 1.676 122.234 120.570 -0.020 0.000 2.260 100 I HA -0.076 4.085 4.170 -0.016 0.000 0.297 100 I C -1.251 174.850 176.117 -0.028 0.000 1.143 100 I CA -1.884 59.404 61.300 -0.020 0.000 1.271 100 I CB -2.124 35.865 38.000 -0.018 0.000 1.461 100 I HN -0.121 7.951 8.210 -0.020 0.125 0.530 101 K N 4.546 124.931 120.400 -0.024 0.000 2.354 101 K HA -0.116 4.209 4.320 -0.038 -0.028 0.194 101 K C -0.721 175.866 176.600 -0.021 0.000 1.045 101 K CA 0.153 56.423 56.287 -0.028 0.000 1.026 101 K CB 1.337 33.823 32.500 -0.023 0.000 0.866 101 K HN 0.027 8.265 8.250 -0.019 0.000 0.530 102 D N -2.867 117.523 120.400 -0.015 0.000 2.547 102 D HA 0.179 4.814 4.640 -0.008 0.000 0.231 102 D C 0.226 176.522 176.300 -0.008 0.000 1.099 102 D CA -1.135 52.860 54.000 -0.010 0.000 0.901 102 D CB 2.816 43.611 40.800 -0.008 0.000 1.478 102 D HN -0.772 7.589 8.370 -0.015 0.000 0.471 103 L N 0.443 121.663 121.223 -0.004 0.000 2.376 103 L HA -0.078 4.257 4.340 -0.008 0.000 0.219 103 L C 1.018 177.885 176.870 -0.006 0.000 1.133 103 L CA 1.650 56.487 54.840 -0.005 0.000 0.816 103 L CB 0.097 42.154 42.059 -0.003 0.000 0.933 103 L HN 0.426 8.655 8.230 -0.002 0.000 0.449 104 S N -1.469 114.229 115.700 -0.005 0.000 2.402 104 S HA -0.195 4.274 4.470 -0.003 0.000 0.229 104 S C 2.387 176.984 174.600 -0.005 0.000 1.021 104 S CA 2.763 60.961 58.200 -0.004 0.000 0.974 104 S CB 0.003 63.201 63.200 -0.003 0.000 0.800 104 S HN 0.171 8.809 8.310 -0.004 -0.330 0.484 105 T N 4.202 118.752 114.554 -0.006 0.000 2.951 105 T HA -0.163 4.184 4.350 -0.006 0.000 0.268 105 T C 0.537 175.232 174.700 -0.007 0.000 1.073 105 T CA 3.628 65.724 62.100 -0.007 0.000 1.134 105 T CB 0.148 69.011 68.868 -0.009 0.000 0.884 105 T HN -0.411 7.687 8.240 -0.007 0.138 0.479 106 I N -7.111 113.453 120.570 -0.009 0.000 3.793 106 I HA 0.305 4.469 4.170 -0.010 0.000 0.315 106 I C 0.523 176.636 176.117 -0.008 0.000 1.275 106 I CA -0.524 60.769 61.300 -0.011 0.000 1.214 106 I CB -0.015 37.974 38.000 -0.018 0.000 1.018 106 I HN -0.889 7.181 8.210 -0.009 0.134 0.439 107 E N 3.038 123.235 120.200 -0.005 0.000 2.051 107 E HA -0.150 4.198 4.350 -0.002 0.000 0.192 107 E C -0.756 175.844 176.600 0.001 0.000 0.991 107 E CA 4.634 61.033 56.400 -0.002 0.000 0.799 107 E CB -1.793 27.907 29.700 -0.001 0.000 0.748 107 E HN -0.531 7.641 8.360 -0.005 0.185 0.449 108 P HA -0.188 4.235 4.420 0.004 0.000 0.220 108 P C 0.946 178.249 177.300 0.004 0.000 1.144 108 P CA 2.406 65.507 63.100 0.003 0.000 0.800 108 P CB -0.406 31.295 31.700 0.001 0.000 0.772 109 L N -4.543 116.681 121.223 0.003 0.000 2.217 109 L HA -0.221 4.123 4.340 0.007 0.000 0.211 109 L C 1.736 178.612 176.870 0.010 0.000 1.107 109 L CA 1.936 56.779 54.840 0.005 0.000 0.783 109 L CB -0.685 41.374 42.059 -0.000 0.000 0.919 109 L HN -0.448 7.601 8.230 -0.000 0.181 0.442 110 K N -2.611 117.794 120.400 0.009 0.000 2.281 110 K HA -0.274 4.056 4.320 0.016 0.000 0.203 110 K C 0.851 177.460 176.600 0.015 0.000 1.046 110 K CA 2.489 58.784 56.287 0.013 0.000 0.938 110 K CB -0.864 31.642 32.500 0.011 0.000 0.737 110 K HN -0.228 7.905 8.250 0.005 0.120 0.458 111 K N -2.939 117.469 120.400 0.013 0.000 2.288 111 K HA -0.152 4.176 4.320 0.013 0.000 0.201 111 K C 0.495 177.105 176.600 0.017 0.000 1.048 111 K CA 1.008 57.303 56.287 0.014 0.000 0.956 111 K CB 0.243 32.749 32.500 0.011 0.000 0.746 111 K HN -0.762 7.341 8.250 0.011 0.154 0.461 112 L N 0.047 121.281 121.223 0.019 0.000 2.302 112 L HA 0.125 4.479 4.340 0.023 0.000 0.285 112 L C -0.001 176.886 176.870 0.029 0.000 1.090 112 L CA -0.912 53.942 54.840 0.024 0.000 0.866 112 L CB -1.166 40.908 42.059 0.025 0.000 1.244 112 L HN -0.276 7.803 8.230 0.017 0.161 0.435 113 E N 3.558 123.775 120.200 0.029 0.000 2.511 113 E HA -0.191 4.178 4.350 0.031 0.000 0.196 113 E C -0.097 176.526 176.600 0.038 0.000 1.066 113 E CA 1.774 58.193 56.400 0.031 0.000 0.871 113 E CB -0.109 29.607 29.700 0.026 0.000 0.863 113 E HN -0.029 8.346 8.360 0.026 0.000 0.520 114 N N -2.932 115.793 118.700 0.042 0.000 2.392 114 N HA 0.012 4.783 4.740 0.051 0.000 0.177 114 N C -0.437 175.113 175.510 0.067 0.000 1.066 114 N CA 0.419 53.500 53.050 0.052 0.000 0.895 114 N CB 0.315 38.832 38.487 0.050 0.000 0.988 114 N HN -0.169 8.150 8.380 0.039 0.085 0.457 115 L N -0.516 120.744 121.223 0.063 0.000 2.559 115 L HA -0.309 4.175 4.340 0.081 -0.095 0.274 115 L C 0.422 177.350 176.870 0.096 0.000 1.205 115 L CA 1.564 56.448 54.840 0.073 0.000 0.907 115 L CB -0.268 41.821 42.059 0.051 0.000 1.153 115 L HN -0.803 7.418 8.230 0.052 0.040 0.490 116 K N 0.721 121.201 120.400 0.132 0.000 2.474 116 K HA 0.344 4.760 4.320 0.160 0.000 0.202 116 K C -0.417 176.344 176.600 0.268 0.000 1.248 116 K CA -0.880 55.524 56.287 0.196 0.000 0.946 116 K CB 2.972 35.616 32.500 0.240 0.000 1.102 116 K HN 0.952 9.139 8.250 0.130 0.140 0.541 117 S N -0.588 115.219 115.700 0.178 0.000 2.575 117 S HA 0.770 5.642 4.470 0.240 -0.257 0.278 117 S C -2.067 172.497 174.600 -0.060 0.000 1.139 117 S CA -0.545 57.731 58.200 0.128 0.000 0.954 117 S CB 3.131 66.396 63.200 0.108 0.000 1.054 117 S HN 0.075 8.460 8.310 0.125 0.000 0.483 118 L N 3.681 124.893 121.223 -0.018 0.000 2.365 118 L HA 0.667 5.121 4.340 -0.120 -0.186 0.273 118 L C -2.130 174.743 176.870 0.005 0.000 1.000 118 L CA -1.231 53.577 54.840 -0.053 0.000 0.819 118 L CB 4.015 46.056 42.059 -0.030 0.000 1.284 118 L HN 0.603 8.872 8.230 0.065 0.000 0.418 119 D N 2.649 123.053 120.400 0.007 0.000 2.349 119 D HA 0.364 5.160 4.640 0.259 0.000 0.232 119 D C -1.182 175.218 176.300 0.166 0.000 1.071 119 D CA -0.662 53.435 54.000 0.161 0.000 0.832 119 D CB 2.504 43.389 40.800 0.142 0.000 1.086 119 D HN 0.032 8.371 8.370 -0.052 0.000 0.504 120 L N 5.245 126.570 121.223 0.170 0.000 3.110 120 L HA 0.346 4.715 4.340 0.048 0.000 0.266 120 L C -0.620 176.245 176.870 -0.007 0.000 1.257 120 L CA -1.656 53.213 54.840 0.048 0.000 1.038 120 L CB -0.864 41.193 42.059 -0.003 0.000 1.395 120 L HN 0.960 9.685 8.230 0.195 -0.378 0.566 121 F N 2.516 122.465 119.950 -0.001 0.000 2.533 121 F HA -0.215 4.309 4.527 -0.005 0.000 0.378 121 F C 0.471 176.254 175.800 -0.029 0.000 1.070 121 F CA 2.200 60.198 58.000 -0.004 0.000 1.172 121 F CB -0.589 38.423 39.000 0.021 0.000 1.085 121 F HN -0.347 8.474 8.300 0.525 -0.205 0.552 122 N N 0.335 119.062 118.700 0.045 0.000 2.800 122 N HA -0.471 4.254 4.740 -0.026 0.000 0.250 122 N C -1.027 174.469 175.510 -0.023 0.000 1.078 122 N CA 1.120 54.177 53.050 0.012 0.000 0.804 122 N CB -0.589 37.935 38.487 0.061 0.000 1.135 122 N HN 0.531 8.884 8.380 -0.045 0.000 0.565 123 C N -0.699 118.567 119.300 -0.056 0.000 2.595 123 C HA -0.141 4.300 4.460 -0.032 0.000 0.384 123 C C 0.753 175.681 174.990 -0.103 0.000 1.289 123 C CA 0.689 59.669 59.018 -0.064 0.000 2.372 123 C CB 2.285 29.988 27.740 -0.062 0.000 2.593 123 C HN -0.216 7.806 8.230 -0.076 0.162 0.639 124 E N 3.059 123.215 120.200 -0.074 0.000 2.409 124 E HA -0.139 4.167 4.350 -0.073 0.000 0.198 124 E C 1.857 178.399 176.600 -0.095 0.000 1.024 124 E CA 2.554 58.910 56.400 -0.073 0.000 0.861 124 E CB -0.478 29.195 29.700 -0.045 0.000 0.788 124 E HN 0.125 8.454 8.360 -0.053 0.000 0.521 125 V N -4.776 115.066 119.914 -0.120 0.000 3.510 125 V HA 0.022 4.097 4.120 -0.076 0.000 0.270 125 V C 1.010 176.951 176.094 -0.255 0.000 1.201 125 V CA 1.168 63.391 62.300 -0.128 0.000 1.166 125 V CB -1.646 30.130 31.823 -0.077 0.000 0.825 125 V HN -0.557 7.515 8.190 -0.115 0.050 0.484 126 T N -1.939 112.414 114.554 -0.334 0.000 3.007 126 T HA -0.266 3.623 4.350 -0.768 0.000 0.270 126 T C 0.838 175.413 174.700 -0.208 0.000 1.107 126 T CA 3.008 64.853 62.100 -0.426 0.000 1.118 126 T CB -0.347 68.317 68.868 -0.340 0.000 0.889 126 T HN -0.247 7.660 8.240 -0.260 0.177 0.506 127 N N -0.644 117.979 118.700 -0.128 0.000 2.449 127 N HA -0.016 4.688 4.740 -0.060 0.000 0.191 127 N C -0.450 175.040 175.510 -0.034 0.000 1.161 127 N CA 0.792 53.803 53.050 -0.066 0.000 0.863 127 N CB 0.444 38.900 38.487 -0.051 0.000 0.980 127 N HN -0.652 7.600 8.380 -0.133 0.049 0.458 128 L N -0.053 121.154 121.223 -0.027 0.000 2.322 128 L HA 0.119 4.468 4.340 0.015 0.000 0.279 128 L C -1.059 175.856 176.870 0.075 0.000 1.036 128 L CA -0.857 53.999 54.840 0.025 0.000 0.807 128 L CB 1.478 43.562 42.059 0.043 0.000 1.226 128 L HN -0.617 7.362 8.230 -0.070 0.209 0.433 129 N N 0.760 119.496 118.700 0.061 0.000 2.488 129 N HA -0.061 4.730 4.740 0.084 0.000 0.274 129 N C -0.020 175.531 175.510 0.069 0.000 1.111 129 N CA 0.224 53.314 53.050 0.066 0.000 0.974 129 N CB 0.393 38.899 38.487 0.033 0.000 1.089 129 N HN 0.193 8.597 8.380 0.039 0.000 0.465 130 A N 1.625 124.485 122.820 0.065 0.000 2.667 130 A HA -0.379 3.976 4.320 -0.065 -0.075 0.298 130 A C -0.529 177.034 177.584 -0.034 0.000 1.483 130 A CA 0.777 52.806 52.037 -0.013 0.000 0.738 130 A CB -2.330 16.660 19.000 -0.017 0.000 1.067 130 A HN 0.630 8.830 8.150 0.083 0.000 0.451 131 Y N -3.156 117.119 120.300 -0.042 0.000 2.224 131 Y HA -0.484 4.032 4.550 -0.057 0.000 0.289 131 Y C 0.930 176.773 175.900 -0.095 0.000 1.146 131 Y CA 1.891 59.953 58.100 -0.064 0.000 1.182 131 Y CB -0.652 37.765 38.460 -0.072 0.000 0.983 131 Y HN 0.070 8.519 8.280 0.281 0.000 0.524 132 R N -0.792 119.205 120.500 -0.839 0.000 2.070 132 R HA -0.372 3.612 4.340 -0.593 0.000 0.233 132 R C 2.052 178.185 176.300 -0.278 0.000 1.137 132 R CA 3.596 59.332 56.100 -0.607 0.000 0.945 132 R CB -1.129 28.851 30.300 -0.533 0.000 0.845 132 R HN 0.088 7.564 8.270 -1.323 0.000 0.430 133 E N -1.537 118.606 120.200 -0.096 0.000 2.118 133 E HA -0.256 4.264 4.350 0.283 0.000 0.195 133 E C 2.520 179.147 176.600 0.046 0.000 0.992 133 E CA 3.124 59.570 56.400 0.078 0.000 0.804 133 E CB -0.971 28.739 29.700 0.017 0.000 0.741 133 E HN 0.382 8.629 8.360 -0.187 0.000 0.458 134 N N -1.432 117.251 118.700 -0.028 0.000 2.354 134 N HA -0.187 4.559 4.740 0.009 0.000 0.179 134 N C 2.136 177.618 175.510 -0.046 0.000 1.021 134 N CA 2.881 55.921 53.050 -0.015 0.000 0.887 134 N CB 0.302 38.786 38.487 -0.005 0.000 0.974 134 N HN -0.378 7.950 8.380 -0.062 0.015 0.437 135 V N 0.938 120.765 119.914 -0.145 0.000 2.358 135 V HA -0.435 3.613 4.120 -0.120 0.000 0.246 135 V C 1.361 177.340 176.094 -0.191 0.000 1.047 135 V CA 4.437 66.607 62.300 -0.217 0.000 1.035 135 V CB -0.185 31.416 31.823 -0.369 0.000 0.658 135 V HN -0.368 7.590 8.190 -0.188 0.119 0.452 136 F N -2.936 116.996 119.950 -0.030 0.000 2.451 136 F HA -0.104 4.579 4.527 -0.028 -0.173 0.299 136 F C 2.290 178.074 175.800 -0.026 0.000 1.101 136 F CA 2.172 60.153 58.000 -0.033 0.000 1.436 136 F CB -1.059 37.912 39.000 -0.049 0.000 1.074 136 F HN -0.469 7.660 8.300 -0.284 0.000 0.553 137 K N -1.919 118.554 120.400 0.122 0.000 2.057 137 K HA -0.292 4.072 4.320 0.074 0.000 0.206 137 K C 0.881 177.509 176.600 0.046 0.000 1.050 137 K CA 2.630 58.958 56.287 0.069 0.000 0.935 137 K CB -0.181 32.343 32.500 0.040 0.000 0.715 137 K HN -0.617 7.525 8.250 0.086 0.160 0.439 138 L N -1.295 119.945 121.223 0.028 0.000 2.187 138 L HA -0.018 4.333 4.340 0.018 0.000 0.197 138 L C -0.371 176.512 176.870 0.022 0.000 1.090 138 L CA 1.489 56.339 54.840 0.016 0.000 0.781 138 L CB 1.376 43.436 42.059 0.001 0.000 0.956 138 L HN -0.830 7.314 8.230 0.017 0.096 0.463 139 L N -1.519 119.712 121.223 0.014 0.000 2.363 139 L HA 0.315 4.670 4.340 0.025 0.000 0.286 139 L C -1.586 175.329 176.870 0.075 0.000 1.106 139 L CA -1.693 53.163 54.840 0.025 0.000 0.859 139 L CB -0.566 41.488 42.059 -0.007 0.000 1.223 139 L HN -0.266 7.959 8.230 -0.008 0.000 0.446 140 P HA 0.290 4.780 4.420 0.116 0.000 0.268 140 P C -0.076 177.267 177.300 0.072 0.000 1.329 140 P CA 0.390 63.538 63.100 0.081 0.000 0.899 140 P CB 0.499 32.227 31.700 0.047 0.000 1.378 141 Q N -2.806 117.037 119.800 0.073 0.000 2.200 141 Q HA -0.162 4.207 4.340 0.048 0.000 0.197 141 Q C -0.272 175.779 176.000 0.085 0.000 0.953 141 Q CA 0.760 56.601 55.803 0.063 0.000 0.851 141 Q CB -1.104 27.667 28.738 0.054 0.000 0.938 141 Q HN 0.173 8.411 8.270 0.071 0.075 0.488 142 V N -4.319 115.664 119.914 0.116 0.000 2.617 142 V HA -0.194 4.106 4.120 0.138 -0.097 0.304 142 V C -0.126 176.087 176.094 0.198 0.000 1.040 142 V CA 0.124 62.516 62.300 0.153 0.000 1.149 142 V CB 0.207 32.102 31.823 0.120 0.000 0.914 142 V HN -0.757 7.494 8.190 0.102 0.000 0.487 143 M N 5.762 125.400 119.600 0.063 0.000 2.491 143 M HA 0.144 4.522 4.480 -0.169 0.000 0.259 143 M C -0.377 175.715 176.300 -0.348 0.000 1.163 143 M CA 2.014 57.163 55.300 -0.253 0.000 1.109 143 M CB 1.797 34.052 32.600 -0.575 0.000 1.353 143 M HN 0.548 8.786 8.290 0.114 0.120 0.500 144 Y N -3.153 117.280 120.300 0.223 0.000 2.391 144 Y HA 0.377 5.213 4.550 0.230 -0.148 0.341 144 Y C -2.123 173.892 175.900 0.191 0.000 0.965 144 Y CA -1.288 56.933 58.100 0.201 0.000 1.067 144 Y CB 2.840 41.373 38.460 0.121 0.000 1.199 144 Y HN 0.008 8.436 8.280 0.246 0.000 0.450 145 L N 2.141 123.578 121.223 0.357 0.000 2.482 145 L HA 0.621 5.258 4.340 0.153 -0.206 0.269 145 L C -0.783 176.240 176.870 0.255 0.000 0.967 145 L CA -0.716 54.246 54.840 0.204 0.000 0.851 145 L CB 3.487 45.551 42.059 0.009 0.000 1.242 145 L HN 0.921 9.290 8.230 0.416 0.111 0.404 146 D N 7.037 127.588 120.400 0.253 0.000 2.870 146 D HA -0.365 4.595 4.640 0.532 0.000 0.228 146 D C -0.210 176.293 176.300 0.339 0.000 1.147 146 D CA 1.532 55.726 54.000 0.324 0.000 0.757 146 D CB -1.248 39.609 40.800 0.096 0.000 1.091 146 D HN 0.805 9.308 8.370 0.222 0.000 0.429 147 G N -6.963 101.963 108.800 0.209 0.000 2.258 147 G HA2 -0.484 3.477 3.960 0.002 0.000 0.233 147 G HA3 -0.484 3.371 3.960 -0.175 0.000 0.233 147 G C -1.172 173.644 174.900 -0.140 0.000 1.006 147 G CA 0.213 45.291 45.100 -0.038 0.000 0.620 147 G HN 0.395 8.797 8.290 0.242 0.032 0.511 148 Y N 1.058 121.496 120.300 0.230 0.000 2.361 148 Y HA 0.696 5.583 4.550 0.198 -0.218 0.332 148 Y C -0.550 175.494 175.900 0.239 0.000 1.101 148 Y CA -1.329 56.893 58.100 0.202 0.000 1.137 148 Y CB 1.367 39.905 38.460 0.130 0.000 1.207 148 Y HN -0.683 7.693 8.280 0.314 0.092 0.463 149 D N 1.489 122.080 120.400 0.320 0.000 2.469 149 D HA 0.564 5.428 4.640 0.062 -0.187 0.278 149 D C 2.126 178.399 176.300 -0.045 0.000 1.231 149 D CA -1.843 52.202 54.000 0.075 0.000 1.075 149 D CB 1.317 42.067 40.800 -0.084 0.000 1.121 149 D HN 0.646 9.099 8.370 0.320 0.109 0.571 150 R N -2.313 118.011 120.500 -0.294 0.000 2.148 150 R HA -0.146 3.797 4.340 -0.661 0.000 0.227 150 R C 0.711 176.870 176.300 -0.235 0.000 1.103 150 R CA 2.179 58.000 56.100 -0.465 0.000 0.983 150 R CB -0.043 29.907 30.300 -0.583 0.000 0.874 150 R HN 0.023 8.086 8.270 -0.346 0.000 0.451 151 D N -2.268 118.053 120.400 -0.131 0.000 2.349 151 D HA 0.018 4.607 4.640 -0.084 0.000 0.224 151 D C -0.613 175.680 176.300 -0.011 0.000 1.029 151 D CA 0.115 54.076 54.000 -0.065 0.000 0.879 151 D CB -0.115 40.664 40.800 -0.035 0.000 0.906 151 D HN -0.721 7.953 8.370 -0.129 -0.382 0.528 152 N N -5.139 113.573 118.700 0.020 0.000 2.829 152 N HA -0.510 4.355 4.740 0.099 -0.065 0.250 152 N C -1.837 173.786 175.510 0.188 0.000 1.090 152 N CA 1.954 55.045 53.050 0.067 0.000 0.781 152 N CB -1.151 37.321 38.487 -0.025 0.000 1.124 152 N HN -0.187 7.999 8.380 -0.002 0.193 0.559 153 K N -1.233 119.292 120.400 0.207 0.000 2.130 153 K HA 0.190 4.652 4.320 0.237 0.000 0.268 153 K C -0.942 175.828 176.600 0.284 0.000 0.983 153 K CA -1.344 55.082 56.287 0.231 0.000 0.893 153 K CB 1.578 34.162 32.500 0.140 0.000 1.066 153 K HN 0.047 8.738 8.250 0.147 -0.352 0.450 154 E N 5.012 125.339 120.200 0.212 0.000 2.324 154 E HA -0.053 4.392 4.350 -0.192 -0.210 0.271 154 E C 0.029 176.649 176.600 0.034 0.000 1.028 154 E CA -0.149 56.235 56.400 -0.026 0.000 0.890 154 E CB 0.722 30.353 29.700 -0.116 0.000 1.004 154 E HN 0.446 8.948 8.360 0.236 0.000 0.431 155 A N 7.633 130.466 122.820 0.022 0.000 2.532 155 A HA -0.112 4.311 4.320 0.172 0.000 0.269 155 A C -1.685 175.885 177.584 -0.022 0.000 1.079 155 A CA -0.788 51.253 52.037 0.006 0.000 0.800 155 A CB -0.750 18.095 19.000 -0.257 0.000 1.000 155 A HN 0.259 8.394 8.150 -0.025 0.000 0.522 156 P HA -0.067 4.363 4.420 0.015 0.000 0.271 156 P C -0.999 176.296 177.300 -0.008 0.000 1.220 156 P CA -0.063 63.050 63.100 0.021 0.000 0.768 156 P CB 0.680 32.413 31.700 0.054 0.000 0.848 157 D N 0.385 120.775 120.400 -0.017 0.000 2.367 157 D HA -0.107 4.507 4.640 -0.043 0.000 0.207 157 D C 0.165 176.457 176.300 -0.013 0.000 1.034 157 D CA 1.621 55.604 54.000 -0.030 0.000 0.861 157 D CB 0.246 41.022 40.800 -0.040 0.000 0.943 157 D HN 0.669 9.032 8.370 -0.011 0.000 0.515 158 S N -1.383 114.318 115.700 0.003 0.000 3.330 158 S HA -0.045 4.429 4.470 0.008 0.000 0.259 158 S C -0.675 173.942 174.600 0.028 0.000 1.095 158 S CA 1.091 59.297 58.200 0.011 0.000 0.841 158 S CB 1.493 64.696 63.200 0.006 0.000 0.890 158 S HN -0.394 7.870 8.310 0.007 0.051 0.446 159 D N 2.645 123.066 120.400 0.035 0.000 2.994 159 D HA 0.006 4.682 4.640 0.061 0.000 0.240 159 D C -1.263 175.080 176.300 0.072 0.000 1.195 159 D CA -0.072 53.961 54.000 0.055 0.000 0.957 159 D CB -1.456 39.374 40.800 0.049 0.000 1.105 159 D HN 0.163 8.549 8.370 0.027 0.000 0.477 160 V N -1.007 118.948 119.914 0.069 0.000 2.925 160 V HA 0.273 4.438 4.120 0.076 0.000 0.361 160 V C -0.836 175.294 176.094 0.060 0.000 1.361 160 V CA -0.716 61.625 62.300 0.068 0.000 1.184 160 V CB 0.771 32.631 31.823 0.062 0.000 1.245 160 V HN -0.652 7.503 8.190 0.060 0.071 0.575 161 E N 2.910 123.165 120.200 0.091 0.000 2.351 161 E HA -0.014 4.366 4.350 0.050 0.000 0.236 161 E C 0.379 176.988 176.600 0.015 0.000 1.341 161 E CA -0.744 55.709 56.400 0.088 0.000 1.579 161 E CB -2.588 27.200 29.700 0.147 0.000 1.393 161 E HN 0.180 8.551 8.360 0.123 0.062 0.438 162 G N -2.481 106.272 108.800 -0.080 0.000 2.179 162 G HA2 -0.396 3.451 3.960 -0.188 0.000 0.260 162 G HA3 -0.396 3.327 3.960 -0.395 0.000 0.260 162 G C -0.822 173.796 174.900 -0.470 0.000 0.977 162 G CA 0.847 45.776 45.100 -0.284 0.000 0.641 162 G HN -0.108 8.061 8.290 -0.022 0.108 0.533 163 Y N -1.776 118.533 120.300 0.014 0.000 2.693 163 Y HA 0.329 4.885 4.550 0.010 0.000 0.331 163 Y C -0.764 175.147 175.900 0.017 0.000 1.092 163 Y CA -1.658 56.449 58.100 0.013 0.000 1.131 163 Y CB 1.634 40.100 38.460 0.011 0.000 1.318 163 Y HN -0.672 7.583 8.280 0.081 0.074 0.510 164 V N 0.000 120.040 119.914 0.210 0.000 2.409 164 V HA 0.000 4.183 4.120 0.104 0.000 0.244 164 V CA 0.000 62.371 62.300 0.119 0.000 1.235 164 V CB 0.000 31.874 31.823 0.085 0.000 1.184 164 V HN 0.000 8.350 8.190 0.267 0.000 0.556