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 1t2s_1_A DATA FIRST_RESID 1 DATA SEQUENCE GAMAMPMIEY LERFSLKAKI NNTTNLDYSR RFLEPFLRGI NVVYTPPQSF DATA SEQUENCE QSAPRVYRVN GLSRAPASSE TFEHDGKKVT IASYFHSRNY PLKFPQLHCL DATA SEQUENCE NVGSSIKSIL LPIELCSIEE GQA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 1 G C 0.000 174.913 174.900 0.022 0.000 0.946 1 G CA 0.000 45.113 45.100 0.021 0.000 0.502 2 A N -0.550 122.279 122.820 0.016 0.000 2.739 2 A HA -0.347 4.004 4.320 0.009 -0.026 0.296 2 A C -0.867 176.732 177.584 0.024 0.000 1.488 2 A CA 0.785 52.831 52.037 0.015 0.000 0.746 2 A CB -1.596 17.412 19.000 0.013 0.000 1.047 2 A HN 0.182 8.494 8.150 0.012 -0.154 0.477 3 M N -0.323 119.295 119.600 0.030 0.000 3.234 3 M HA 0.126 4.638 4.480 0.053 0.000 0.211 3 M C -1.559 174.766 176.300 0.042 0.000 1.149 3 M CA -0.886 54.444 55.300 0.048 0.000 1.050 3 M CB -0.061 32.579 32.600 0.067 0.000 1.281 3 M HN 0.103 8.845 8.290 0.023 -0.438 0.574 4 A N 2.485 125.322 122.820 0.028 0.000 2.544 4 A HA 0.039 4.483 4.320 0.002 -0.123 0.301 4 A C -0.256 177.351 177.584 0.038 0.000 1.368 4 A CA -0.198 51.848 52.037 0.015 0.000 1.045 4 A CB -0.196 18.804 19.000 -0.000 0.000 1.129 4 A HN -0.143 7.964 8.150 0.024 0.058 0.540 5 M N 5.709 125.344 119.600 0.057 0.000 2.084 5 M HA 0.370 4.921 4.480 0.118 0.000 0.351 5 M C -2.302 174.055 176.300 0.094 0.000 1.240 5 M CA -2.321 53.050 55.300 0.118 0.000 1.083 5 M CB 0.838 33.582 32.600 0.240 0.000 1.593 5 M HN -0.110 8.199 8.290 0.033 0.000 0.463 6 P HA -0.148 4.302 4.420 0.049 0.000 0.262 6 P C 0.318 177.692 177.300 0.122 0.000 1.182 6 P CA 0.361 63.511 63.100 0.083 0.000 0.761 6 P CB 0.502 32.254 31.700 0.086 0.000 0.795 7 M N 5.159 124.812 119.600 0.088 0.000 2.202 7 M HA -0.338 4.214 4.480 0.120 0.000 0.262 7 M C 1.873 178.255 176.300 0.136 0.000 1.063 7 M CA 2.862 58.225 55.300 0.105 0.000 1.097 7 M CB -0.480 32.152 32.600 0.053 0.000 1.382 7 M HN 0.504 8.830 8.290 0.060 0.000 0.413 8 I N -2.545 118.078 120.570 0.089 0.000 2.202 8 I HA -0.436 3.714 4.170 -0.034 0.000 0.242 8 I C 2.007 178.175 176.117 0.084 0.000 1.091 8 I CA 3.054 64.373 61.300 0.031 0.000 1.368 8 I CB -1.671 36.341 38.000 0.019 0.000 1.058 8 I HN 0.076 8.321 8.210 0.091 0.019 0.410 9 E N 0.544 120.821 120.200 0.129 0.000 2.077 9 E HA -0.338 4.246 4.350 0.097 -0.175 0.193 9 E C 1.798 178.522 176.600 0.206 0.000 0.989 9 E CA 2.939 59.423 56.400 0.140 0.000 0.800 9 E CB -0.501 29.285 29.700 0.142 0.000 0.746 9 E HN -0.137 8.234 8.360 0.130 0.067 0.452 10 Y N 0.474 120.866 120.300 0.154 0.000 2.181 10 Y HA -0.347 4.467 4.550 0.440 0.000 0.288 10 Y C 1.750 177.809 175.900 0.264 0.000 1.146 10 Y CA 3.824 62.081 58.100 0.260 0.000 1.164 10 Y CB 0.043 38.585 38.460 0.137 0.000 0.982 10 Y HN 0.410 8.789 8.280 0.343 0.107 0.515 11 L N -0.582 120.805 121.223 0.273 0.000 2.017 11 L HA -0.379 4.054 4.340 0.155 0.000 0.208 11 L C 1.702 178.591 176.870 0.032 0.000 1.073 11 L CA 2.982 57.903 54.840 0.134 0.000 0.745 11 L CB -0.163 41.943 42.059 0.079 0.000 0.894 11 L HN -0.203 8.132 8.230 0.295 0.072 0.432 12 E N -1.281 118.934 120.200 0.026 0.000 2.023 12 E HA -0.435 3.962 4.350 -0.030 -0.065 0.196 12 E C 2.956 179.513 176.600 -0.071 0.000 1.003 12 E CA 3.337 59.725 56.400 -0.019 0.000 0.809 12 E CB -0.187 29.511 29.700 -0.004 0.000 0.755 12 E HN -0.101 8.294 8.360 0.058 0.000 0.449 13 R N -2.369 118.074 120.500 -0.096 0.000 2.075 13 R HA -0.232 3.956 4.340 -0.254 0.000 0.232 13 R C 2.750 178.777 176.300 -0.455 0.000 1.126 13 R CA 3.374 59.295 56.100 -0.298 0.000 0.963 13 R CB 0.253 30.307 30.300 -0.410 0.000 0.858 13 R HN -0.086 8.175 8.270 -0.015 0.000 0.435 14 F N -3.422 116.354 119.950 -0.289 0.000 2.419 14 F HA 0.049 4.433 4.527 -0.239 0.000 0.283 14 F C 1.219 176.859 175.800 -0.267 0.000 1.044 14 F CA 2.574 60.379 58.000 -0.326 0.000 1.376 14 F CB 0.534 39.179 39.000 -0.591 0.000 1.131 14 F HN 0.090 8.374 8.300 -0.027 0.000 0.585 15 S N -1.787 113.869 115.700 -0.073 0.000 2.439 15 S HA -0.074 4.261 4.470 -0.225 0.000 0.224 15 S C 0.656 175.190 174.600 -0.109 0.000 1.029 15 S CA 2.538 60.647 58.200 -0.151 0.000 0.946 15 S CB 0.611 63.718 63.200 -0.156 0.000 0.797 15 S HN -0.507 7.778 8.310 -0.042 0.000 0.504 16 L N -1.365 119.809 121.223 -0.081 0.000 2.577 16 L HA 0.130 4.431 4.340 -0.065 0.000 0.225 16 L C 0.145 176.973 176.870 -0.070 0.000 1.053 16 L CA 0.650 55.450 54.840 -0.066 0.000 0.866 16 L CB 1.304 43.334 42.059 -0.048 0.000 1.132 16 L HN -0.269 7.915 8.230 -0.076 0.000 0.486 17 K N -6.907 113.440 120.400 -0.089 0.000 3.341 17 K HA -0.352 3.932 4.320 -0.123 -0.038 0.305 17 K C -1.191 175.369 176.600 -0.067 0.000 1.270 17 K CA 0.833 57.064 56.287 -0.094 0.000 0.897 17 K CB -3.498 28.949 32.500 -0.088 0.000 1.264 17 K HN -0.030 8.160 8.250 -0.100 0.000 0.468 18 A N -2.155 120.632 122.820 -0.054 0.000 2.486 18 A HA 0.311 4.611 4.320 -0.033 0.000 0.277 18 A C -2.364 175.205 177.584 -0.025 0.000 1.282 18 A CA -0.880 51.136 52.037 -0.035 0.000 0.784 18 A CB 2.351 21.335 19.000 -0.027 0.000 1.350 18 A HN -0.691 7.376 8.150 -0.057 0.048 0.454 19 K N -0.201 120.193 120.400 -0.010 0.000 2.213 19 K HA 0.067 4.564 4.320 0.004 -0.175 0.270 19 K C -0.682 175.923 176.600 0.009 0.000 1.002 19 K CA -1.760 54.530 56.287 0.005 0.000 0.868 19 K CB 0.477 32.987 32.500 0.016 0.000 1.093 19 K HN 0.005 8.250 8.250 -0.008 0.000 0.454 20 I N 8.265 128.839 120.570 0.006 0.000 2.322 20 I HA -0.010 4.138 4.170 -0.036 0.000 0.292 20 I C -1.198 174.983 176.117 0.107 0.000 1.060 20 I CA -0.731 60.556 61.300 -0.021 0.000 1.309 20 I CB -1.366 36.547 38.000 -0.144 0.000 1.415 20 I HN -0.090 8.402 8.210 0.011 -0.276 0.492 21 N N 7.712 126.502 118.700 0.150 0.000 3.633 21 N HA 0.089 5.109 4.740 0.466 0.000 0.344 21 N C -0.816 174.842 175.510 0.247 0.000 1.627 21 N CA -0.438 52.769 53.050 0.262 0.000 0.754 21 N CB 0.679 39.252 38.487 0.143 0.000 2.450 21 N HN -0.264 8.168 8.380 0.086 0.000 0.592 22 N N -1.750 117.046 118.700 0.160 0.000 2.585 22 N HA -0.199 4.635 4.740 0.156 0.000 0.188 22 N C 0.091 175.658 175.510 0.096 0.000 1.102 22 N CA 2.220 55.341 53.050 0.119 0.000 0.920 22 N CB -0.340 38.180 38.487 0.055 0.000 0.963 22 N HN 0.324 8.776 8.380 0.120 0.000 0.447 23 T N -4.165 110.440 114.554 0.086 0.000 3.206 23 T HA 0.200 4.588 4.350 0.063 0.000 0.253 23 T C 0.101 174.839 174.700 0.063 0.000 1.042 23 T CA -0.961 61.178 62.100 0.065 0.000 0.931 23 T CB 0.079 68.976 68.868 0.048 0.000 1.029 23 T HN -0.194 8.388 8.240 0.093 -0.286 0.564 24 T N 1.796 116.392 114.554 0.069 0.000 2.902 24 T HA -0.151 4.212 4.350 0.021 0.000 0.301 24 T C 0.360 175.096 174.700 0.060 0.000 1.012 24 T CA 0.702 62.826 62.100 0.039 0.000 1.151 24 T CB 0.603 69.472 68.868 0.001 0.000 0.946 24 T HN -0.630 7.584 8.240 0.098 0.085 0.542 25 N N 5.223 123.961 118.700 0.064 0.000 2.205 25 N HA 0.161 4.991 4.740 0.150 0.000 0.201 25 N C -0.133 175.449 175.510 0.120 0.000 1.128 25 N CA 0.686 53.804 53.050 0.112 0.000 0.867 25 N CB 0.202 38.750 38.487 0.101 0.000 0.996 25 N HN 0.262 8.668 8.380 0.044 0.000 0.503 26 L N -0.645 120.614 121.223 0.060 0.000 2.599 26 L HA -0.012 4.388 4.340 0.099 0.000 0.230 26 L C 1.021 177.909 176.870 0.029 0.000 1.141 26 L CA 0.758 55.629 54.840 0.052 0.000 0.877 26 L CB -1.129 40.930 42.059 0.001 0.000 1.009 26 L HN -0.202 7.973 8.230 0.029 0.073 0.447 27 D N 0.677 121.073 120.400 -0.006 0.000 2.088 27 D HA -0.240 4.365 4.640 -0.059 0.000 0.191 27 D C 2.256 178.508 176.300 -0.080 0.000 0.992 27 D CA 3.804 57.737 54.000 -0.112 0.000 0.831 27 D CB -0.329 40.280 40.800 -0.318 0.000 0.973 27 D HN 0.372 8.677 8.370 0.012 0.073 0.447 28 Y N -3.345 117.038 120.300 0.138 0.000 2.583 28 Y HA -0.105 4.545 4.550 0.168 0.000 0.293 28 Y C 1.533 177.443 175.900 0.017 0.000 1.157 28 Y CA 1.848 60.015 58.100 0.111 0.000 1.315 28 Y CB -0.445 38.094 38.460 0.132 0.000 1.021 28 Y HN -0.449 7.881 8.280 0.084 0.000 0.536 29 S N -0.327 115.494 115.700 0.202 0.000 2.558 29 S HA -0.028 4.832 4.470 0.651 0.000 0.217 29 S C 1.346 175.947 174.600 0.001 0.000 0.975 29 S CA 1.402 59.782 58.200 0.299 0.000 0.912 29 S CB -0.471 62.915 63.200 0.310 0.000 0.776 29 S HN -0.120 8.180 8.310 0.175 0.115 0.526 30 R N 2.123 122.538 120.500 -0.142 0.000 2.127 30 R HA -0.339 3.960 4.340 -0.069 0.000 0.238 30 R C 1.408 177.503 176.300 -0.342 0.000 1.134 30 R CA 2.932 58.916 56.100 -0.194 0.000 0.975 30 R CB -0.633 29.566 30.300 -0.169 0.000 0.865 30 R HN -0.566 7.465 8.270 -0.097 0.181 0.447 31 R N -2.275 117.839 120.500 -0.644 0.000 2.120 31 R HA -0.211 4.131 4.340 -0.472 -0.285 0.234 31 R C 1.302 177.292 176.300 -0.516 0.000 1.123 31 R CA 2.209 57.902 56.100 -0.677 0.000 0.975 31 R CB -0.429 29.328 30.300 -0.906 0.000 0.866 31 R HN -0.355 7.449 8.270 -0.744 0.020 0.446 32 F N -5.521 114.406 119.950 -0.038 0.000 2.749 32 F HA 0.108 4.636 4.527 0.000 0.000 0.300 32 F C 0.761 176.571 175.800 0.017 0.000 1.103 32 F CA 0.276 58.273 58.000 -0.005 0.000 1.342 32 F CB 0.080 39.078 39.000 -0.003 0.000 1.098 32 F HN -0.502 7.202 8.300 -0.756 0.143 0.586 33 L N -2.239 119.051 121.223 0.112 0.000 2.375 33 L HA -0.142 4.297 4.340 0.165 0.000 0.215 33 L C 1.422 178.368 176.870 0.126 0.000 1.108 33 L CA 1.436 56.352 54.840 0.128 0.000 0.830 33 L CB -0.551 41.561 42.059 0.089 0.000 0.959 33 L HN -0.255 7.789 8.230 -0.001 0.186 0.457 34 E N 0.526 120.749 120.200 0.039 0.000 2.065 34 E HA -0.334 4.025 4.350 0.014 0.000 0.201 34 E C -1.086 175.552 176.600 0.064 0.000 1.016 34 E CA 5.439 61.852 56.400 0.022 0.000 0.818 34 E CB -2.209 27.471 29.700 -0.033 0.000 0.749 34 E HN -0.290 7.930 8.360 -0.025 0.125 0.453 35 P HA -0.190 4.268 4.420 0.063 0.000 0.218 35 P C 0.428 177.813 177.300 0.141 0.000 1.146 35 P CA 2.475 65.637 63.100 0.104 0.000 0.813 35 P CB -0.220 31.556 31.700 0.126 0.000 0.778 36 F N -3.684 116.285 119.950 0.031 0.000 2.473 36 F HA -0.095 4.451 4.527 0.032 0.000 0.294 36 F C 0.609 176.418 175.800 0.015 0.000 1.103 36 F CA 2.000 60.021 58.000 0.034 0.000 1.442 36 F CB 0.995 40.031 39.000 0.060 0.000 1.097 36 F HN -0.601 7.744 8.300 0.297 0.133 0.547 37 L N -1.900 119.347 121.223 0.040 0.000 2.477 37 L HA -0.057 4.200 4.340 -0.138 0.000 0.220 37 L C -0.483 176.335 176.870 -0.088 0.000 1.106 37 L CA -0.210 54.601 54.840 -0.049 0.000 0.851 37 L CB 0.099 42.178 42.059 0.033 0.000 0.994 37 L HN -0.579 7.571 8.230 0.129 0.157 0.462 38 R N -0.919 119.544 120.500 -0.062 0.000 2.484 38 R HA -0.326 3.986 4.340 -0.046 0.000 0.293 38 R C 0.834 177.083 176.300 -0.086 0.000 1.023 38 R CA 1.280 57.346 56.100 -0.057 0.000 1.037 38 R CB -0.241 30.040 30.300 -0.032 0.000 0.951 38 R HN -0.282 7.932 8.270 -0.030 0.037 0.418 39 G N 4.718 113.475 108.800 -0.072 0.000 2.212 39 G HA2 -0.295 3.665 3.960 -0.055 0.000 0.255 39 G HA3 -0.295 3.622 3.960 -0.073 0.000 0.255 39 G C -1.267 173.573 174.900 -0.101 0.000 1.062 39 G CA 0.071 45.126 45.100 -0.074 0.000 0.815 39 G HN 0.463 8.719 8.290 -0.057 0.000 0.497 40 I N -8.674 111.832 120.570 -0.107 0.000 2.982 40 I HA 0.582 4.903 4.170 -0.143 -0.237 0.312 40 I C -1.875 174.190 176.117 -0.086 0.000 1.041 40 I CA -2.815 58.406 61.300 -0.131 0.000 1.053 40 I CB 3.147 41.035 38.000 -0.188 0.000 1.248 40 I HN -0.816 7.342 8.210 -0.088 0.000 0.471 41 N N 1.838 120.484 118.700 -0.090 0.000 2.407 41 N HA 0.513 5.417 4.740 -0.024 -0.178 0.277 41 N C -0.674 174.803 175.510 -0.055 0.000 0.995 41 N CA -1.804 51.214 53.050 -0.054 0.000 0.903 41 N CB 1.580 40.035 38.487 -0.053 0.000 1.218 41 N HN -0.290 8.128 8.380 -0.118 -0.109 0.487 42 V N -1.945 117.966 119.914 -0.005 0.000 2.495 42 V HA 0.883 5.151 4.120 -0.036 -0.170 0.298 42 V C -1.345 174.784 176.094 0.059 0.000 1.031 42 V CA -2.997 59.309 62.300 0.010 0.000 0.871 42 V CB 2.097 33.939 31.823 0.032 0.000 0.988 42 V HN 0.752 8.962 8.190 0.033 0.000 0.432 43 V N 6.956 126.888 119.914 0.029 0.000 2.405 43 V HA 0.000 4.144 4.120 0.039 0.000 0.264 43 V C -1.118 175.030 176.094 0.091 0.000 1.048 43 V CA -0.185 62.139 62.300 0.039 0.000 0.966 43 V CB -0.830 30.988 31.823 -0.010 0.000 1.015 43 V HN 0.676 8.865 8.190 -0.003 0.000 0.477 44 Y N 11.606 131.939 120.300 0.056 0.000 2.531 44 Y HA 0.113 4.834 4.550 0.047 -0.143 0.347 44 Y C -1.040 174.869 175.900 0.015 0.000 1.024 44 Y CA -0.843 57.301 58.100 0.073 0.000 1.306 44 Y CB 1.002 39.581 38.460 0.198 0.000 1.149 44 Y HN 0.816 9.165 8.280 0.284 0.102 0.527 45 T N 8.009 122.231 114.554 -0.553 0.000 2.781 45 T HA 0.357 4.507 4.350 -0.334 0.000 0.305 45 T C -1.909 172.310 174.700 -0.801 0.000 1.001 45 T CA -3.244 58.557 62.100 -0.497 0.000 0.950 45 T CB -0.005 68.696 68.868 -0.279 0.000 0.955 45 T HN 0.188 8.151 8.240 -0.462 0.000 0.471 46 P HA 0.081 3.940 4.420 -0.936 0.000 0.267 46 P C -2.121 174.855 177.300 -0.539 0.000 1.209 46 P CA -1.141 61.559 63.100 -0.667 0.000 0.763 46 P CB -0.770 30.792 31.700 -0.231 0.000 0.816 47 P HA -0.070 4.040 4.420 -0.517 0.000 0.269 47 P C 0.896 178.127 177.300 -0.115 0.000 1.211 47 P CA -0.009 62.780 63.100 -0.518 0.000 0.781 47 P CB 0.851 32.100 31.700 -0.751 0.000 0.877 48 Q N 2.187 121.948 119.800 -0.065 0.000 2.297 48 Q HA -0.315 4.028 4.340 0.006 0.000 0.208 48 Q C 0.104 176.163 176.000 0.098 0.000 0.981 48 Q CA 2.673 58.490 55.803 0.023 0.000 0.876 48 Q CB -0.532 28.221 28.738 0.025 0.000 0.921 48 Q HN 0.457 8.650 8.270 -0.129 0.000 0.446 49 S N -1.964 113.845 115.700 0.182 0.000 2.527 49 S HA -0.080 4.439 4.470 0.081 0.000 0.222 49 S C 0.040 174.717 174.600 0.129 0.000 0.985 49 S CA 1.825 60.117 58.200 0.153 0.000 0.921 49 S CB 0.037 63.336 63.200 0.164 0.000 0.772 49 S HN -0.251 8.133 8.310 0.203 0.048 0.529 50 F N -0.006 119.915 119.950 -0.048 0.000 2.317 50 F HA -0.026 4.469 4.527 -0.054 0.000 0.290 50 F C 0.408 176.192 175.800 -0.027 0.000 1.075 50 F CA 0.769 58.743 58.000 -0.044 0.000 1.380 50 F CB 0.986 39.963 39.000 -0.038 0.000 1.093 50 F HN -0.222 8.180 8.300 0.491 0.192 0.524 51 Q N -4.825 115.078 119.800 0.173 0.000 2.468 51 Q HA -0.400 3.978 4.340 0.062 0.000 0.289 51 Q C -1.526 174.530 176.000 0.093 0.000 1.299 51 Q CA 0.901 56.757 55.803 0.088 0.000 0.838 51 Q CB -1.624 27.146 28.738 0.052 0.000 1.195 51 Q HN -0.339 8.039 8.270 0.180 0.000 0.456 52 S N 0.123 115.896 115.700 0.121 0.000 2.578 52 S HA 0.169 4.697 4.470 0.096 0.000 0.301 52 S C -1.148 173.492 174.600 0.067 0.000 1.091 52 S CA -0.915 57.354 58.200 0.115 0.000 1.032 52 S CB 1.579 64.897 63.200 0.197 0.000 1.064 52 S HN -0.048 8.343 8.310 0.135 0.000 0.508 53 A N 2.958 125.815 122.820 0.062 0.000 2.450 53 A HA 0.210 4.541 4.320 0.018 0.000 0.255 53 A C -2.050 175.562 177.584 0.047 0.000 1.096 53 A CA -1.601 50.458 52.037 0.036 0.000 0.778 53 A CB -0.248 18.769 19.000 0.028 0.000 1.031 53 A HN -0.079 8.113 8.150 0.070 0.000 0.494 54 P HA 0.103 4.705 4.420 0.039 -0.158 0.271 54 P C -1.696 175.616 177.300 0.021 0.000 1.216 54 P CA -0.452 62.656 63.100 0.012 0.000 0.771 54 P CB 0.762 32.437 31.700 -0.042 0.000 0.864 55 R N 3.847 124.383 120.500 0.060 0.000 2.628 55 R HA 0.295 4.569 4.340 -0.109 0.000 0.288 55 R C -1.744 174.459 176.300 -0.162 0.000 0.980 55 R CA -1.170 54.873 56.100 -0.096 0.000 0.891 55 R CB 3.565 33.752 30.300 -0.189 0.000 1.188 55 R HN -0.020 8.365 8.270 0.190 0.000 0.450 56 V N 5.517 125.292 119.914 -0.231 0.000 2.546 56 V HA 0.376 4.690 4.120 -0.036 -0.216 0.284 56 V C -1.134 174.757 176.094 -0.337 0.000 1.050 56 V CA -1.030 61.169 62.300 -0.168 0.000 0.981 56 V CB 0.979 32.740 31.823 -0.103 0.000 0.990 56 V HN 0.323 8.384 8.190 -0.215 0.000 0.474 57 Y N 6.839 127.139 120.300 -0.000 0.000 2.425 57 Y HA 0.141 4.677 4.550 -0.023 0.000 0.344 57 Y C -1.402 174.479 175.900 -0.032 0.000 0.969 57 Y CA -1.401 56.687 58.100 -0.020 0.000 1.052 57 Y CB 3.966 42.408 38.460 -0.030 0.000 1.215 57 Y HN 0.973 9.224 8.280 0.130 0.107 0.451 58 R N 4.040 124.615 120.500 0.126 0.000 2.288 58 R HA 0.134 4.647 4.340 0.019 -0.162 0.330 58 R C -0.379 175.946 176.300 0.040 0.000 1.069 58 R CA -0.700 55.429 56.100 0.048 0.000 0.941 58 R CB -0.326 29.986 30.300 0.021 0.000 0.998 58 R HN 0.495 8.850 8.270 0.141 0.000 0.452 59 V N 7.133 127.052 119.914 0.009 0.000 2.446 59 V HA -0.216 3.900 4.120 -0.007 0.000 0.276 59 V C -0.417 175.663 176.094 -0.024 0.000 1.030 59 V CA 0.681 62.974 62.300 -0.012 0.000 1.033 59 V CB -0.819 30.986 31.823 -0.029 0.000 0.993 59 V HN 0.769 8.851 8.190 -0.003 0.105 0.477 60 N N 7.729 126.416 118.700 -0.022 0.000 2.395 60 N HA -0.036 4.690 4.740 -0.024 0.000 0.175 60 N C -0.501 174.993 175.510 -0.026 0.000 1.029 60 N CA 2.376 55.412 53.050 -0.023 0.000 0.897 60 N CB 1.176 39.651 38.487 -0.020 0.000 0.991 60 N HN -0.050 8.317 8.380 -0.021 0.000 0.441 61 G N -3.788 104.996 108.800 -0.027 0.000 2.566 61 G HA2 -0.037 3.909 3.960 -0.023 0.000 0.138 61 G HA3 -0.037 3.909 3.960 -0.023 0.000 0.138 61 G C -3.305 171.581 174.900 -0.023 0.000 1.133 61 G CA -0.089 44.997 45.100 -0.024 0.000 1.037 61 G HN -0.772 7.501 8.290 -0.028 0.000 0.491 62 L N -1.368 119.841 121.223 -0.023 0.000 2.370 62 L HA 0.374 4.868 4.340 -0.008 -0.160 0.266 62 L C -0.995 175.874 176.870 -0.002 0.000 1.002 62 L CA -1.172 53.661 54.840 -0.012 0.000 0.818 62 L CB 4.076 46.123 42.059 -0.020 0.000 1.325 62 L HN 0.133 8.346 8.230 -0.028 0.000 0.418 63 S N 2.376 118.089 115.700 0.020 0.000 2.586 63 S HA 0.061 4.539 4.470 0.014 0.000 0.274 63 S C -0.024 174.634 174.600 0.097 0.000 1.281 63 S CA 0.076 58.295 58.200 0.031 0.000 1.035 63 S CB 1.044 64.251 63.200 0.011 0.000 0.962 63 S HN 0.603 8.927 8.310 0.022 0.000 0.512 64 R N 1.190 121.741 120.500 0.085 0.000 2.316 64 R HA -0.102 4.341 4.340 0.173 0.000 0.202 64 R C -1.242 175.167 176.300 0.181 0.000 1.029 64 R CA 0.850 57.035 56.100 0.141 0.000 1.018 64 R CB 0.060 30.400 30.300 0.067 0.000 0.888 64 R HN 0.132 8.431 8.270 0.047 0.000 0.471 65 A N -2.900 119.962 122.820 0.071 0.000 2.371 65 A HA 0.459 4.714 4.320 -0.109 0.000 0.311 65 A C -2.663 174.827 177.584 -0.158 0.000 1.068 65 A CA -3.149 48.852 52.037 -0.059 0.000 0.744 65 A CB 1.475 20.464 19.000 -0.019 0.000 1.239 65 A HN -0.540 7.573 8.150 0.064 0.076 0.435 66 P HA 0.084 4.491 4.420 -0.262 -0.144 0.273 66 P C -0.399 176.837 177.300 -0.107 0.000 1.250 66 P CA -0.642 62.292 63.100 -0.277 0.000 0.793 66 P CB 0.925 32.414 31.700 -0.352 0.000 1.011 67 A N -0.989 121.792 122.820 -0.065 0.000 2.067 67 A HA -0.068 4.271 4.320 0.032 0.000 0.219 67 A C 2.052 179.651 177.584 0.026 0.000 1.158 67 A CA 2.629 54.667 52.037 0.003 0.000 0.661 67 A CB 0.009 19.006 19.000 -0.006 0.000 0.801 67 A HN -0.009 8.091 8.150 -0.084 0.000 0.452 68 S N -3.902 111.789 115.700 -0.015 0.000 2.593 68 S HA -0.054 4.427 4.470 0.019 0.000 0.217 68 S C 0.622 175.217 174.600 -0.007 0.000 0.966 68 S CA 1.905 60.101 58.200 -0.006 0.000 0.914 68 S CB 0.014 63.198 63.200 -0.028 0.000 0.776 68 S HN -0.400 7.847 8.310 -0.050 0.033 0.523 69 S N 1.089 116.779 115.700 -0.017 0.000 2.517 69 S HA 0.037 4.503 4.470 -0.007 0.000 0.228 69 S C 0.193 174.801 174.600 0.013 0.000 1.060 69 S CA 1.627 59.819 58.200 -0.012 0.000 0.937 69 S CB 1.279 64.455 63.200 -0.041 0.000 0.840 69 S HN -0.276 7.817 8.310 -0.029 0.200 0.546 70 E N 2.296 122.512 120.200 0.027 0.000 2.392 70 E HA 0.083 4.461 4.350 0.046 0.000 0.264 70 E C -1.038 175.620 176.600 0.097 0.000 1.024 70 E CA 0.605 57.041 56.400 0.060 0.000 0.903 70 E CB 0.705 30.445 29.700 0.068 0.000 0.963 70 E HN -0.454 7.913 8.360 0.013 0.000 0.432 71 T N -1.138 113.472 114.554 0.093 0.000 2.893 71 T HA 0.870 5.459 4.350 0.037 -0.217 0.291 71 T C -0.848 173.937 174.700 0.141 0.000 1.028 71 T CA -2.141 59.995 62.100 0.061 0.000 0.995 71 T CB 2.534 71.397 68.868 -0.008 0.000 1.051 71 T HN 0.036 8.324 8.240 0.080 0.000 0.470 72 F N -0.375 119.579 119.950 0.006 0.000 2.576 72 F HA 0.503 5.028 4.527 -0.004 0.000 0.313 72 F C -2.248 173.564 175.800 0.019 0.000 1.078 72 F CA -2.452 55.544 58.000 -0.007 0.000 0.921 72 F CB 2.659 41.629 39.000 -0.049 0.000 1.232 72 F HN 0.569 8.629 8.300 -0.399 0.000 0.459 73 E N 2.819 123.100 120.200 0.134 0.000 2.105 73 E HA -0.031 4.510 4.350 -0.033 -0.210 0.285 73 E C -1.319 175.379 176.600 0.163 0.000 1.055 73 E CA -0.389 56.047 56.400 0.060 0.000 0.843 73 E CB 0.433 30.165 29.700 0.053 0.000 1.067 73 E HN 0.135 8.619 8.360 0.206 0.000 0.398 74 H N 8.160 127.205 119.070 -0.041 0.000 2.782 74 H HA 0.272 4.871 4.556 0.073 0.000 0.347 74 H C -0.679 174.651 175.328 0.003 0.000 1.038 74 H CA 0.406 56.472 56.048 0.029 0.000 1.255 74 H CB 2.747 32.560 29.762 0.085 0.000 1.623 74 H HN 0.983 9.158 8.280 0.002 0.106 0.525 75 D N 7.396 127.607 120.400 -0.315 0.000 3.076 75 D HA -0.313 4.197 4.640 -0.217 0.000 0.218 75 D C -0.520 175.731 176.300 -0.082 0.000 1.156 75 D CA 0.455 54.341 54.000 -0.189 0.000 0.921 75 D CB -0.265 40.471 40.800 -0.107 0.000 1.113 75 D HN 0.633 8.726 8.370 -0.463 0.000 0.418 76 G N -5.771 102.992 108.800 -0.062 0.000 2.179 76 G HA2 -0.470 3.476 3.960 -0.025 0.000 0.260 76 G HA3 -0.470 3.471 3.960 -0.033 0.000 0.260 76 G C -0.547 174.337 174.900 -0.026 0.000 0.977 76 G CA 0.334 45.414 45.100 -0.033 0.000 0.641 76 G HN 0.289 8.493 8.290 -0.071 0.044 0.533 77 K N 2.081 122.463 120.400 -0.029 0.000 2.185 77 K HA 0.215 4.516 4.320 -0.031 0.000 0.269 77 K C -0.696 175.859 176.600 -0.074 0.000 0.987 77 K CA -2.133 54.132 56.287 -0.037 0.000 0.865 77 K CB 0.685 33.170 32.500 -0.025 0.000 1.090 77 K HN -0.200 7.823 8.250 -0.029 0.209 0.450 78 K N 5.435 125.789 120.400 -0.076 0.000 2.219 78 K HA 0.162 4.506 4.320 -0.156 -0.117 0.280 78 K C -0.133 176.369 176.600 -0.165 0.000 1.104 78 K CA -0.208 56.009 56.287 -0.117 0.000 0.925 78 K CB -0.871 31.596 32.500 -0.055 0.000 1.261 78 K HN 0.408 8.628 8.250 -0.050 0.000 0.445 79 V N 1.367 121.080 119.914 -0.335 0.000 2.617 79 V HA 0.394 4.430 4.120 -0.139 0.000 0.298 79 V C -0.132 175.791 176.094 -0.286 0.000 1.048 79 V CA -2.577 59.547 62.300 -0.293 0.000 0.964 79 V CB 1.942 33.586 31.823 -0.297 0.000 1.004 79 V HN 0.353 8.233 8.190 -0.516 0.000 0.466 80 T N 0.007 114.525 114.554 -0.060 0.000 2.899 80 T HA 0.346 4.991 4.350 0.058 -0.261 0.295 80 T C 1.857 176.689 174.700 0.220 0.000 1.033 80 T CA -1.296 60.839 62.100 0.059 0.000 1.084 80 T CB 1.890 70.795 68.868 0.062 0.000 0.979 80 T HN -0.154 8.070 8.240 -0.027 0.000 0.532 81 I N 2.666 123.429 120.570 0.321 0.000 2.151 81 I HA -0.513 4.098 4.170 0.735 0.000 0.243 81 I C 1.777 178.213 176.117 0.532 0.000 1.080 81 I CA 2.479 64.076 61.300 0.494 0.000 1.339 81 I CB -2.099 36.089 38.000 0.313 0.000 1.039 81 I HN -0.041 8.313 8.210 0.239 0.000 0.409 82 A N -0.992 122.002 122.820 0.291 0.000 1.908 82 A HA -0.404 4.047 4.320 0.218 0.000 0.218 82 A C 2.119 179.892 177.584 0.316 0.000 1.181 82 A CA 3.199 55.377 52.037 0.235 0.000 0.627 82 A CB -0.783 18.266 19.000 0.082 0.000 0.818 82 A HN 0.163 8.330 8.150 0.198 0.102 0.445 83 S N -0.221 115.638 115.700 0.266 0.000 2.383 83 S HA -0.285 4.328 4.470 0.239 0.000 0.227 83 S C 1.579 176.373 174.600 0.323 0.000 1.026 83 S CA 4.157 62.508 58.200 0.250 0.000 0.981 83 S CB 0.206 63.495 63.200 0.148 0.000 0.818 83 S HN -0.656 7.682 8.310 0.223 0.106 0.472 84 Y N 3.445 123.907 120.300 0.269 0.000 2.181 84 Y HA -0.420 4.196 4.550 0.109 0.000 0.288 84 Y C 1.486 177.507 175.900 0.203 0.000 1.146 84 Y CA 3.961 62.190 58.100 0.215 0.000 1.164 84 Y CB -0.006 38.658 38.460 0.340 0.000 0.982 84 Y HN -0.356 8.241 8.280 0.528 0.000 0.515 85 F N -2.718 117.433 119.950 0.335 0.000 2.186 85 F HA -0.550 4.246 4.527 0.449 0.000 0.299 85 F C 1.995 177.956 175.800 0.270 0.000 1.090 85 F CA 4.783 63.019 58.000 0.393 0.000 1.307 85 F CB -0.333 38.977 39.000 0.516 0.000 1.019 85 F HN -0.462 8.408 8.300 0.949 0.000 0.489 86 H N 0.217 119.461 119.070 0.290 0.000 2.387 86 H HA -0.353 4.314 4.556 0.136 -0.029 0.299 86 H C 2.006 177.355 175.328 0.035 0.000 1.090 86 H CA 3.552 59.680 56.048 0.132 0.000 1.332 86 H CB 0.424 30.236 29.762 0.085 0.000 1.386 86 H HN -0.160 8.364 8.280 0.527 0.072 0.516 87 S N -1.794 113.874 115.700 -0.054 0.000 2.402 87 S HA -0.170 4.167 4.470 -0.221 0.000 0.229 87 S C 1.692 176.122 174.600 -0.284 0.000 1.021 87 S CA 2.179 60.264 58.200 -0.192 0.000 0.974 87 S CB -0.024 63.087 63.200 -0.149 0.000 0.800 87 S HN 0.109 8.280 8.310 0.078 0.186 0.484 88 R N -1.263 119.019 120.500 -0.365 0.000 2.339 88 R HA -0.024 4.007 4.340 -0.515 0.000 0.199 88 R C -0.318 175.853 176.300 -0.216 0.000 1.018 88 R CA -0.916 54.889 56.100 -0.492 0.000 1.036 88 R CB -0.892 28.790 30.300 -1.030 0.000 0.899 88 R HN -0.562 7.402 8.270 -0.321 0.113 0.473 89 N N -2.056 116.578 118.700 -0.110 0.000 2.806 89 N HA -0.452 4.295 4.740 -0.130 -0.085 0.248 89 N C -2.371 173.247 175.510 0.181 0.000 1.081 89 N CA 0.988 54.017 53.050 -0.035 0.000 0.680 89 N CB -1.519 36.939 38.487 -0.048 0.000 0.941 89 N HN -0.344 7.697 8.380 -0.160 0.242 0.554 90 Y N -0.667 119.709 120.300 0.126 0.000 2.294 90 Y HA 0.364 5.003 4.550 0.149 0.000 0.329 90 Y C -3.188 172.868 175.900 0.260 0.000 1.135 90 Y CA -2.741 55.490 58.100 0.219 0.000 1.213 90 Y CB 3.329 42.002 38.460 0.355 0.000 1.141 90 Y HN -0.384 8.048 8.280 0.253 0.000 0.446 91 P HA 0.101 4.599 4.420 0.131 0.000 0.276 91 P C -1.317 175.708 177.300 -0.457 0.000 1.253 91 P CA -0.560 62.471 63.100 -0.115 0.000 0.766 91 P CB 1.026 32.710 31.700 -0.027 0.000 0.845 92 L N 3.128 124.196 121.223 -0.259 0.000 2.462 92 L HA -0.149 3.982 4.340 -0.347 0.000 0.272 92 L C 1.208 177.856 176.870 -0.370 0.000 1.166 92 L CA 0.204 54.879 54.840 -0.276 0.000 0.880 92 L CB -0.362 41.632 42.059 -0.109 0.000 1.142 92 L HN 0.261 8.440 8.230 -0.086 0.000 0.473 93 K N 2.705 122.734 120.400 -0.618 0.000 2.228 93 K HA -0.146 3.851 4.320 -0.539 0.000 0.202 93 K C -0.103 176.001 176.600 -0.827 0.000 1.051 93 K CA 2.516 58.282 56.287 -0.868 0.000 0.960 93 K CB 0.704 32.424 32.500 -1.301 0.000 0.743 93 K HN 0.156 8.202 8.250 -0.623 -0.170 0.458 94 F N -7.438 112.481 119.950 -0.051 0.000 2.708 94 F HA 0.532 5.028 4.527 -0.053 0.000 0.344 94 F C -2.039 173.722 175.800 -0.064 0.000 1.447 94 F CA -3.995 53.976 58.000 -0.049 0.000 1.140 94 F CB -0.973 38.009 39.000 -0.031 0.000 1.657 94 F HN -0.490 7.447 8.300 -0.562 0.026 0.598 95 P HA -0.078 4.345 4.420 0.006 0.000 0.237 95 P C 0.168 177.452 177.300 -0.027 0.000 1.178 95 P CA 1.486 64.585 63.100 -0.001 0.000 0.766 95 P CB 0.590 32.270 31.700 -0.034 0.000 0.876 96 Q N -2.208 117.574 119.800 -0.030 0.000 2.451 96 Q HA -0.031 4.223 4.340 -0.143 0.000 0.206 96 Q C -0.200 175.698 176.000 -0.169 0.000 0.947 96 Q CA -0.601 55.130 55.803 -0.120 0.000 0.937 96 Q CB -0.498 28.165 28.738 -0.126 0.000 1.025 96 Q HN 0.077 8.282 8.270 0.017 0.075 0.511 97 L N 0.652 121.840 121.223 -0.058 0.000 2.410 97 L HA -0.119 4.218 4.340 -0.005 0.000 0.273 97 L C -0.415 176.431 176.870 -0.040 0.000 1.144 97 L CA -0.395 54.432 54.840 -0.021 0.000 0.863 97 L CB 0.029 42.099 42.059 0.018 0.000 1.140 97 L HN -0.841 7.337 8.230 0.013 0.059 0.463 98 H N 2.515 121.536 119.070 -0.082 0.000 3.125 98 H HA -0.231 4.292 4.556 -0.056 0.000 0.310 98 H C 0.264 175.565 175.328 -0.045 0.000 0.980 98 H CA 1.406 57.416 56.048 -0.063 0.000 1.422 98 H CB -0.352 29.366 29.762 -0.073 0.000 1.432 98 H HN 0.274 8.757 8.280 0.337 0.000 0.577 99 C N 2.345 121.663 119.300 0.030 0.000 2.679 99 C HA -0.272 4.186 4.460 -0.004 0.000 0.417 99 C C -0.641 174.354 174.990 0.007 0.000 1.302 99 C CA 0.934 59.955 59.018 0.004 0.000 1.973 99 C CB -0.102 27.630 27.740 -0.014 0.000 2.715 99 C HN 0.006 8.232 8.230 -0.006 0.000 0.628 100 L N 2.904 124.118 121.223 -0.014 0.000 2.410 100 L HA -0.026 4.308 4.340 -0.009 0.000 0.273 100 L C -1.445 175.389 176.870 -0.059 0.000 1.144 100 L CA 0.207 55.032 54.840 -0.025 0.000 0.863 100 L CB 0.667 42.714 42.059 -0.021 0.000 1.140 100 L HN 0.743 8.849 8.230 -0.020 0.112 0.463 101 N N 7.591 126.263 118.700 -0.048 0.000 2.521 101 N HA 0.138 4.953 4.740 -0.081 -0.123 0.236 101 N C -1.259 174.205 175.510 -0.076 0.000 1.067 101 N CA -0.041 52.971 53.050 -0.063 0.000 0.939 101 N CB 0.013 38.476 38.487 -0.039 0.000 1.201 101 N HN 0.038 8.307 8.380 -0.031 0.092 0.511 102 V N -0.300 119.534 119.914 -0.132 0.000 3.119 102 V HA 0.647 4.730 4.120 -0.060 0.000 0.309 102 V C 0.020 176.000 176.094 -0.190 0.000 1.304 102 V CA -3.331 58.888 62.300 -0.136 0.000 1.057 102 V CB 3.202 34.926 31.823 -0.166 0.000 1.150 102 V HN -0.237 7.849 8.190 -0.173 0.000 0.474 103 G N 0.457 109.177 108.800 -0.134 0.000 5.353 103 G HA2 -0.406 3.652 3.960 0.164 0.000 0.283 103 G HA3 -0.406 3.433 3.960 -0.201 0.000 0.283 103 G C -1.023 173.901 174.900 0.040 0.000 1.457 103 G CA 0.682 45.748 45.100 -0.057 0.000 0.951 103 G HN 0.451 8.751 8.290 0.017 0.000 0.731 104 S N -0.633 115.056 115.700 -0.019 0.000 2.570 104 S HA 0.351 4.828 4.470 0.011 0.000 0.270 104 S C -0.579 174.008 174.600 -0.021 0.000 1.149 104 S CA -2.025 56.172 58.200 -0.005 0.000 0.837 104 S CB 1.192 64.391 63.200 -0.003 0.000 1.124 104 S HN -0.568 7.669 8.310 -0.061 0.036 0.465 105 S N 3.709 119.401 115.700 -0.013 0.000 2.461 105 S HA 0.042 4.500 4.470 -0.021 0.000 0.228 105 S C 0.913 175.504 174.600 -0.016 0.000 1.005 105 S CA 2.112 60.302 58.200 -0.016 0.000 0.942 105 S CB 0.485 63.679 63.200 -0.011 0.000 0.776 105 S HN 0.463 8.769 8.310 -0.007 0.000 0.514 106 I N -5.464 115.097 120.570 -0.014 0.000 3.462 106 I HA 0.141 4.303 4.170 -0.013 0.000 0.290 106 I C -0.565 175.540 176.117 -0.020 0.000 1.236 106 I CA 0.335 61.627 61.300 -0.014 0.000 1.418 106 I CB 0.918 38.912 38.000 -0.010 0.000 1.102 106 I HN -0.797 7.383 8.210 -0.012 0.023 0.441 107 K N 2.634 123.019 120.400 -0.025 0.000 2.592 107 K HA 0.139 4.437 4.320 -0.037 0.000 0.212 107 K C -1.430 175.135 176.600 -0.059 0.000 1.013 107 K CA -1.085 55.180 56.287 -0.037 0.000 1.034 107 K CB 0.493 32.974 32.500 -0.031 0.000 1.292 107 K HN -0.783 7.364 8.250 -0.022 0.090 0.521 108 S N 3.992 119.654 115.700 -0.063 0.000 2.523 108 S HA 0.130 4.819 4.470 -0.093 -0.275 0.275 108 S C 0.121 174.648 174.600 -0.122 0.000 1.281 108 S CA -0.071 58.077 58.200 -0.085 0.000 1.050 108 S CB 0.456 63.619 63.200 -0.062 0.000 0.937 108 S HN 0.128 8.407 8.310 -0.051 0.000 0.492 109 I N 0.985 121.447 120.570 -0.180 0.000 2.474 109 I HA 0.382 4.434 4.170 -0.196 0.000 0.294 109 I C -1.864 174.126 176.117 -0.211 0.000 1.005 109 I CA -1.342 59.820 61.300 -0.231 0.000 1.113 109 I CB 2.405 40.195 38.000 -0.350 0.000 1.289 109 I HN 0.549 8.643 8.210 -0.194 0.000 0.436 110 L N 5.479 126.604 121.223 -0.162 0.000 2.272 110 L HA 0.429 4.922 4.340 -0.105 -0.215 0.289 110 L C -0.591 176.219 176.870 -0.100 0.000 1.032 110 L CA -0.851 53.925 54.840 -0.106 0.000 0.810 110 L CB 0.684 42.715 42.059 -0.046 0.000 1.205 110 L HN 0.180 8.312 8.230 -0.164 0.000 0.422 111 L N 3.368 124.527 121.223 -0.107 0.000 2.386 111 L HA 0.508 4.829 4.340 -0.032 0.000 0.271 111 L C -2.541 174.306 176.870 -0.039 0.000 0.993 111 L CA -3.503 51.287 54.840 -0.083 0.000 0.819 111 L CB 3.634 45.578 42.059 -0.192 0.000 1.294 111 L HN -0.065 8.169 8.230 -0.103 -0.065 0.414 112 P HA 0.098 4.491 4.420 -0.044 0.000 0.264 112 P C 0.519 177.839 177.300 0.033 0.000 1.229 112 P CA -0.170 62.889 63.100 -0.069 0.000 0.780 112 P CB 0.083 31.646 31.700 -0.228 0.000 0.808 113 I N 5.989 126.585 120.570 0.043 0.000 2.530 113 I HA -0.458 3.753 4.170 0.068 0.000 0.257 113 I C 1.058 177.219 176.117 0.074 0.000 1.179 113 I CA 2.267 63.601 61.300 0.056 0.000 1.440 113 I CB 0.021 38.042 38.000 0.035 0.000 1.087 113 I HN 0.256 8.482 8.210 0.027 0.000 0.440 114 E N 0.991 121.258 120.200 0.110 0.000 2.130 114 E HA -0.308 4.145 4.350 0.172 0.000 0.196 114 E C 0.468 177.139 176.600 0.118 0.000 0.998 114 E CA 2.730 59.241 56.400 0.186 0.000 0.806 114 E CB -0.537 29.380 29.700 0.361 0.000 0.738 114 E HN 0.259 8.651 8.360 0.112 0.035 0.459 115 L N -3.646 117.614 121.223 0.062 0.000 2.628 115 L HA 0.206 4.495 4.340 -0.085 0.000 0.229 115 L C -1.197 175.646 176.870 -0.046 0.000 1.137 115 L CA -0.893 53.910 54.840 -0.060 0.000 0.909 115 L CB 0.255 42.215 42.059 -0.166 0.000 1.137 115 L HN -0.055 8.078 8.230 0.077 0.142 0.470 116 C N -1.543 117.797 119.300 0.067 0.000 2.365 116 C HA 0.410 5.062 4.460 0.117 -0.122 0.351 116 C C -1.092 173.918 174.990 0.035 0.000 1.240 116 C CA -1.748 57.325 59.018 0.092 0.000 2.062 116 C CB 1.762 29.575 27.740 0.121 0.000 2.387 116 C HN -0.321 7.736 8.230 0.077 0.219 0.537 117 S N 1.462 117.171 115.700 0.015 0.000 2.538 117 S HA 0.423 5.056 4.470 -0.001 -0.164 0.288 117 S C -1.288 173.280 174.600 -0.053 0.000 1.108 117 S CA -1.775 56.419 58.200 -0.011 0.000 0.971 117 S CB 1.887 65.081 63.200 -0.009 0.000 1.041 117 S HN 0.170 8.499 8.310 0.033 0.000 0.483 118 I N 7.276 127.774 120.570 -0.120 0.000 2.471 118 I HA -0.024 4.031 4.170 -0.192 0.000 0.286 118 I C -1.185 174.845 176.117 -0.146 0.000 1.079 118 I CA 0.546 61.714 61.300 -0.220 0.000 1.398 118 I CB 0.623 38.305 38.000 -0.530 0.000 1.403 118 I HN 0.703 8.850 8.210 -0.104 0.000 0.530 119 E N 7.895 128.022 120.200 -0.122 0.000 2.338 119 E HA -0.050 4.267 4.350 -0.055 0.000 0.272 119 E C 1.032 177.582 176.600 -0.083 0.000 1.029 119 E CA -0.443 55.909 56.400 -0.080 0.000 0.872 119 E CB 1.738 31.398 29.700 -0.066 0.000 1.015 119 E HN -0.516 7.766 8.360 -0.130 0.000 0.417 120 E N 6.353 126.527 120.200 -0.043 0.000 2.267 120 E HA -0.241 4.098 4.350 -0.019 0.000 0.197 120 E C 0.167 176.749 176.600 -0.032 0.000 0.998 120 E CA 2.069 58.455 56.400 -0.023 0.000 0.830 120 E CB -0.545 29.159 29.700 0.005 0.000 0.751 120 E HN 0.580 8.922 8.360 -0.029 0.000 0.491 121 G N -2.202 106.573 108.800 -0.041 0.000 2.813 121 G HA2 -0.137 3.807 3.960 -0.027 0.000 0.209 121 G HA3 -0.137 3.801 3.960 -0.036 0.000 0.209 121 G C -0.086 174.782 174.900 -0.054 0.000 1.150 121 G CA 0.207 45.283 45.100 -0.039 0.000 0.785 121 G HN -0.051 8.155 8.290 -0.045 0.057 0.535 122 Q N 0.241 119.992 119.800 -0.081 0.000 2.212 122 Q HA -0.124 4.163 4.340 -0.089 0.000 0.199 122 Q C 0.215 176.152 176.000 -0.106 0.000 0.950 122 Q CA 0.795 56.535 55.803 -0.105 0.000 0.863 122 Q CB 0.209 28.858 28.738 -0.149 0.000 0.944 122 Q HN -0.270 7.776 8.270 -0.088 0.171 0.465 123 A N 0.000 122.762 122.820 -0.096 0.000 2.254 123 A HA 0.000 4.272 4.320 -0.080 0.000 0.244 123 A CA 0.000 51.997 52.037 -0.066 0.000 0.836 123 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 123 A HN 0.000 8.093 8.150 -0.095 0.000 0.486