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 2jqz_1_A DATA FIRST_RESID 10 DATA SEQUENCE GPVKLRLTVL CAKNLVKKDF FRLPDPFAKV VVDGSGQCHS TDTVKNTLDP DATA SEQUENCE KWNQHYDLYI GKSDSVTISV WNHKKIHKKQ GAGFLGCVRL LSNAINRLKD DATA SEQUENCE TGYQRLDLCK LGPNDNDTVR GQIVVSLQSR D 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.942 3.960 -0.031 0.000 0.244 10 G C 0.000 174.894 174.900 -0.009 0.000 0.946 10 G CA 0.000 45.089 45.100 -0.019 0.000 0.502 11 P HA 0.118 4.704 4.420 0.035 -0.145 0.272 11 P C -1.197 176.133 177.300 0.051 0.000 1.240 11 P CA -0.783 62.327 63.100 0.017 0.000 0.791 11 P CB 0.801 32.495 31.700 -0.010 0.000 0.978 12 V N -2.537 117.439 119.914 0.102 0.000 2.448 12 V HA 0.369 4.545 4.120 0.094 0.000 0.295 12 V C -0.667 175.536 176.094 0.183 0.000 1.025 12 V CA -1.634 60.732 62.300 0.111 0.000 0.859 12 V CB 2.379 34.242 31.823 0.066 0.000 0.988 12 V HN 0.464 8.665 8.190 0.111 0.056 0.431 13 K N 7.499 128.021 120.400 0.203 0.000 2.312 13 K HA 0.387 5.072 4.320 0.192 -0.250 0.287 13 K C -1.344 175.281 176.600 0.042 0.000 1.062 13 K CA -0.571 55.821 56.287 0.175 0.000 0.934 13 K CB 1.174 33.805 32.500 0.218 0.000 1.027 13 K HN 0.457 8.806 8.250 0.164 0.000 0.478 14 L N 5.715 126.931 121.223 -0.012 0.000 2.341 14 L HA 0.402 4.728 4.340 -0.024 0.000 0.278 14 L C -2.595 174.243 176.870 -0.053 0.000 1.005 14 L CA -1.672 53.152 54.840 -0.026 0.000 0.818 14 L CB 3.162 45.216 42.059 -0.008 0.000 1.259 14 L HN 0.423 8.521 8.230 -0.044 0.105 0.418 15 R N 4.738 125.197 120.500 -0.068 0.000 2.204 15 R HA 0.381 4.962 4.340 -0.040 -0.265 0.341 15 R C -1.259 175.001 176.300 -0.066 0.000 1.035 15 R CA -1.336 54.715 56.100 -0.082 0.000 0.887 15 R CB 0.540 30.719 30.300 -0.201 0.000 1.114 15 R HN -0.100 8.126 8.270 -0.074 0.000 0.473 16 L N 8.090 129.300 121.223 -0.020 0.000 2.259 16 L HA 0.416 4.861 4.340 -0.031 -0.124 0.288 16 L C -1.240 175.600 176.870 -0.050 0.000 1.051 16 L CA -1.638 53.187 54.840 -0.026 0.000 0.824 16 L CB 1.104 43.163 42.059 0.001 0.000 1.206 16 L HN 0.381 8.615 8.230 0.007 0.000 0.429 17 T N 10.718 125.261 114.554 -0.019 0.000 2.739 17 T HA 0.072 4.566 4.350 0.056 -0.111 0.298 17 T C -1.004 173.709 174.700 0.022 0.000 0.929 17 T CA -0.199 61.917 62.100 0.027 0.000 1.014 17 T CB 0.227 69.124 68.868 0.049 0.000 0.914 17 T HN 0.894 9.116 8.240 -0.030 0.000 0.509 18 V N 8.631 128.521 119.914 -0.041 0.000 2.326 18 V HA -0.123 4.041 4.120 0.072 0.000 0.249 18 V C -0.382 175.826 176.094 0.191 0.000 1.114 18 V CA -0.600 61.735 62.300 0.058 0.000 1.028 18 V CB -2.373 29.433 31.823 -0.028 0.000 1.170 18 V HN 0.685 8.779 8.190 -0.160 0.000 0.494 19 L N 7.513 128.834 121.223 0.163 0.000 1.961 19 L HA -0.237 4.186 4.340 0.137 0.000 0.210 19 L C -0.474 176.446 176.870 0.084 0.000 1.072 19 L CA 3.128 58.049 54.840 0.134 0.000 0.749 19 L CB 0.673 42.805 42.059 0.122 0.000 0.889 19 L HN 0.187 8.506 8.230 0.148 0.000 0.432 20 C N -9.969 109.363 119.300 0.053 0.000 3.295 20 C HA 0.229 4.547 4.460 -0.235 0.000 0.341 20 C C -2.867 172.093 174.990 -0.050 0.000 1.418 20 C CA -2.261 56.700 59.018 -0.095 0.000 1.240 20 C CB 2.134 29.789 27.740 -0.141 0.000 1.562 20 C HN -0.294 7.984 8.230 0.080 0.000 0.457 21 A N -2.059 120.661 122.820 -0.166 0.000 2.386 21 A HA 0.331 4.734 4.320 -0.004 -0.086 0.311 21 A C -1.868 175.658 177.584 -0.096 0.000 1.068 21 A CA -1.415 50.582 52.037 -0.067 0.000 0.743 21 A CB 2.992 21.994 19.000 0.003 0.000 1.258 21 A HN 0.436 8.285 8.150 -0.323 0.108 0.429 22 K N -0.147 120.218 120.400 -0.059 0.000 2.281 22 K HA 0.403 4.835 4.320 -0.074 -0.157 0.242 22 K C 0.340 176.911 176.600 -0.047 0.000 0.971 22 K CA -3.599 52.652 56.287 -0.060 0.000 0.834 22 K CB 2.979 35.447 32.500 -0.053 0.000 1.181 22 K HN 0.210 8.307 8.250 -0.039 0.130 0.435 23 N N 0.080 118.753 118.700 -0.045 0.000 2.650 23 N HA -0.445 4.276 4.740 -0.033 0.000 0.272 23 N C -1.588 173.902 175.510 -0.034 0.000 1.058 23 N CA 0.601 53.630 53.050 -0.035 0.000 0.765 23 N CB -0.321 38.148 38.487 -0.029 0.000 0.902 23 N HN 0.562 8.914 8.380 -0.048 0.000 0.551 24 L N 0.301 121.504 121.223 -0.034 0.000 2.385 24 L HA 0.064 4.385 4.340 -0.031 0.000 0.281 24 L C -0.103 176.756 176.870 -0.018 0.000 1.106 24 L CA -0.339 54.485 54.840 -0.027 0.000 0.856 24 L CB -0.600 41.446 42.059 -0.022 0.000 1.186 24 L HN -0.126 7.970 8.230 -0.038 0.111 0.453 25 V N 6.599 126.501 119.914 -0.021 0.000 2.452 25 V HA -0.168 3.946 4.120 -0.010 0.000 0.286 25 V C -0.426 175.666 176.094 -0.003 0.000 0.995 25 V CA 0.680 62.973 62.300 -0.012 0.000 1.116 25 V CB 0.759 32.575 31.823 -0.011 0.000 0.954 25 V HN 0.141 8.312 8.190 -0.032 0.000 0.473 26 K N 6.224 126.622 120.400 -0.003 0.000 2.519 26 K HA -0.281 4.044 4.320 0.008 0.000 0.196 26 K C 0.278 176.873 176.600 -0.009 0.000 1.041 26 K CA 1.352 57.639 56.287 0.000 0.000 0.954 26 K CB -0.554 31.945 32.500 -0.001 0.000 0.774 26 K HN 0.116 8.363 8.250 -0.005 0.000 0.480 27 K N -5.834 114.560 120.400 -0.009 0.000 11.017 27 K HA -0.414 3.903 4.320 -0.004 0.000 0.514 27 K C -0.325 176.231 176.600 -0.073 0.000 0.416 27 K CA 2.471 58.746 56.287 -0.019 0.000 1.853 27 K CB -1.817 30.681 32.500 -0.004 0.000 0.797 27 K HN -0.027 8.124 8.250 -0.003 0.097 1.242 28 D N 2.010 122.333 120.400 -0.129 0.000 2.249 28 D HA 0.188 4.550 4.640 -0.462 0.000 0.246 28 D C 0.135 176.261 176.300 -0.292 0.000 1.114 28 D CA -0.550 53.251 54.000 -0.330 0.000 0.854 28 D CB 0.529 41.144 40.800 -0.309 0.000 1.132 28 D HN -0.259 8.049 8.370 -0.081 0.014 0.461 29 F N 1.504 121.423 119.950 -0.052 0.000 2.589 29 F HA -0.337 4.054 4.527 -0.227 0.000 0.352 29 F C -0.709 175.043 175.800 -0.081 0.000 1.168 29 F CA -0.081 57.794 58.000 -0.209 0.000 1.353 29 F CB -0.132 38.631 39.000 -0.395 0.000 1.116 29 F HN 0.123 7.793 8.300 -1.049 0.000 0.608 30 F N -4.804 115.288 119.950 0.237 0.000 2.841 30 F HA -0.418 4.180 4.527 0.118 0.000 0.384 30 F C -0.563 175.282 175.800 0.074 0.000 0.622 30 F CA 1.746 59.836 58.000 0.150 0.000 1.044 30 F CB -1.358 37.759 39.000 0.196 0.000 1.571 30 F HN 0.163 8.324 8.300 -0.231 0.000 0.296 31 R N -2.187 118.405 120.500 0.154 0.000 2.875 31 R HA 0.385 4.787 4.340 0.104 0.000 0.251 31 R C -1.712 174.619 176.300 0.051 0.000 1.123 31 R CA -1.481 54.667 56.100 0.080 0.000 1.064 31 R CB 2.876 33.185 30.300 0.015 0.000 1.205 31 R HN -0.364 7.716 8.270 0.092 0.245 0.503 32 L N -0.497 120.754 121.223 0.047 0.000 2.409 32 L HA 0.457 4.818 4.340 0.034 0.000 0.262 32 L C -2.858 174.044 176.870 0.054 0.000 0.992 32 L CA -3.334 51.532 54.840 0.044 0.000 0.817 32 L CB 3.079 45.166 42.059 0.046 0.000 1.350 32 L HN 0.192 8.452 8.230 0.050 0.000 0.411 33 P HA 0.239 4.718 4.420 0.100 0.000 0.283 33 P C -2.167 175.204 177.300 0.118 0.000 1.271 33 P CA -0.943 62.210 63.100 0.088 0.000 0.841 33 P CB 1.659 33.401 31.700 0.070 0.000 1.122 34 D N -1.244 119.266 120.400 0.185 0.000 2.456 34 D HA 0.765 5.778 4.640 0.171 -0.271 0.287 34 D C -1.581 174.926 176.300 0.344 0.000 1.186 34 D CA -3.349 50.790 54.000 0.231 0.000 0.916 34 D CB 0.974 41.925 40.800 0.253 0.000 1.029 34 D HN 0.089 8.583 8.370 0.207 0.000 0.498 35 P HA 0.145 4.900 4.420 0.292 -0.160 0.268 35 P C -1.276 176.427 177.300 0.671 0.000 1.205 35 P CA -0.181 63.162 63.100 0.404 0.000 0.771 35 P CB 0.443 32.359 31.700 0.360 0.000 0.858 36 F N -1.854 118.309 119.950 0.355 0.000 2.668 36 F HA 0.696 5.425 4.527 0.129 -0.124 0.309 36 F C -3.056 172.636 175.800 -0.181 0.000 1.117 36 F CA -1.881 56.183 58.000 0.107 0.000 0.951 36 F CB 3.702 42.780 39.000 0.131 0.000 1.323 36 F HN -0.011 8.335 8.300 0.077 0.000 0.451 37 A N -1.456 121.114 122.820 -0.418 0.000 2.340 37 A HA 0.377 4.441 4.320 -0.427 0.000 0.331 37 A C -1.684 175.949 177.584 0.081 0.000 1.140 37 A CA -1.771 50.052 52.037 -0.355 0.000 0.801 37 A CB 2.659 21.327 19.000 -0.553 0.000 1.234 37 A HN 0.458 8.397 8.150 -0.351 0.000 0.469 38 K N 2.031 122.504 120.400 0.122 0.000 2.652 38 K HA 0.740 5.363 4.320 0.081 -0.254 0.249 38 K C -1.745 174.941 176.600 0.143 0.000 0.986 38 K CA -0.461 55.926 56.287 0.167 0.000 0.867 38 K CB 4.461 37.118 32.500 0.261 0.000 1.201 38 K HN 0.592 8.774 8.250 0.059 0.103 0.450 39 V N 6.730 126.639 119.914 -0.007 0.000 2.716 39 V HA 0.536 4.880 4.120 0.130 -0.145 0.304 39 V C -2.139 173.967 176.094 0.021 0.000 1.053 39 V CA -2.336 59.991 62.300 0.045 0.000 0.984 39 V CB 3.481 35.334 31.823 0.050 0.000 1.021 39 V HN 0.558 8.493 8.190 -0.245 0.108 0.467 40 V N 3.567 123.520 119.914 0.066 0.000 2.789 40 V HA 0.598 4.841 4.120 0.023 -0.109 0.311 40 V C -2.337 173.791 176.094 0.057 0.000 1.073 40 V CA -2.642 59.690 62.300 0.053 0.000 0.921 40 V CB 3.328 35.196 31.823 0.075 0.000 1.009 40 V HN 0.469 8.713 8.190 0.090 0.000 0.426 41 V N 4.659 124.602 119.914 0.048 0.000 2.313 41 V HA 0.157 4.313 4.120 0.059 0.000 0.278 41 V C -1.588 174.538 176.094 0.053 0.000 1.017 41 V CA -0.955 61.380 62.300 0.057 0.000 0.823 41 V CB 1.357 33.222 31.823 0.070 0.000 1.010 41 V HN -0.210 8.002 8.190 0.036 0.000 0.443 42 D N 8.041 128.471 120.400 0.051 0.000 2.489 42 D HA -0.137 4.526 4.640 0.040 0.000 0.237 42 D C 0.037 176.363 176.300 0.044 0.000 1.212 42 D CA 0.536 54.562 54.000 0.044 0.000 1.058 42 D CB -0.509 40.315 40.800 0.041 0.000 1.098 42 D HN 0.338 8.740 8.370 0.053 0.000 0.509 43 G N 4.331 113.158 108.800 0.044 0.000 2.902 43 G HA2 -0.144 3.837 3.960 0.034 0.000 0.215 43 G HA3 -0.144 3.844 3.960 0.047 0.000 0.215 43 G C -0.559 174.372 174.900 0.052 0.000 0.976 43 G CA 0.451 45.577 45.100 0.044 0.000 0.794 43 G HN -0.103 8.190 8.290 0.042 0.023 0.557 44 S N 0.923 116.661 115.700 0.063 0.000 2.648 44 S HA 0.217 4.726 4.470 0.064 0.000 0.270 44 S C 0.932 175.567 174.600 0.058 0.000 1.080 44 S CA 0.283 58.529 58.200 0.078 0.000 1.159 44 S CB 1.562 64.848 63.200 0.143 0.000 1.091 44 S HN -0.470 7.875 8.310 0.060 0.000 0.605 45 G N 2.655 111.480 108.800 0.041 0.000 2.168 45 G HA2 -0.422 3.547 3.960 0.014 0.000 0.257 45 G HA3 -0.422 3.545 3.960 0.012 0.000 0.257 45 G C -1.340 173.561 174.900 0.003 0.000 0.997 45 G CA 0.977 46.088 45.100 0.018 0.000 0.708 45 G HN -0.283 8.034 8.290 0.045 0.000 0.520 46 Q N 0.372 120.187 119.800 0.025 0.000 2.307 46 Q HA -0.056 4.256 4.340 -0.048 0.000 0.259 46 Q C -1.218 174.748 176.000 -0.057 0.000 0.998 46 Q CA -0.122 55.679 55.803 -0.004 0.000 0.923 46 Q CB 0.112 28.904 28.738 0.090 0.000 1.196 46 Q HN -0.340 7.912 8.270 0.056 0.051 0.416 47 C N 2.746 121.926 119.300 -0.201 0.000 2.561 47 C HA 0.818 5.405 4.460 -0.120 -0.199 0.319 47 C C -0.747 173.924 174.990 -0.532 0.000 1.198 47 C CA -2.918 55.963 59.018 -0.229 0.000 1.665 47 C CB 3.373 31.022 27.740 -0.152 0.000 2.258 47 C HN 0.442 8.522 8.230 -0.250 0.000 0.493 48 H N 2.672 121.511 119.070 -0.385 0.000 2.977 48 H HA 0.333 4.686 4.556 -0.338 0.000 0.350 48 H C -1.918 173.039 175.328 -0.617 0.000 1.238 48 H CA -0.384 55.312 56.048 -0.586 0.000 1.124 48 H CB 4.684 33.863 29.762 -0.972 0.000 1.866 48 H HN 0.033 8.147 8.280 -0.277 0.000 0.550 49 S N -0.107 115.448 115.700 -0.241 0.000 2.537 49 S HA 0.369 4.977 4.470 0.102 -0.077 0.271 49 S C -1.159 173.574 174.600 0.221 0.000 1.148 49 S CA -1.288 56.944 58.200 0.054 0.000 0.868 49 S CB 3.442 66.702 63.200 0.101 0.000 1.115 49 S HN -0.041 8.202 8.310 -0.113 0.000 0.461 50 T N -0.403 114.264 114.554 0.188 0.000 2.895 50 T HA 0.309 4.721 4.350 0.102 0.000 0.283 50 T C -0.005 174.712 174.700 0.028 0.000 1.014 50 T CA -1.962 60.136 62.100 -0.004 0.000 1.037 50 T CB 2.209 70.802 68.868 -0.457 0.000 1.006 50 T HN 0.391 8.614 8.240 0.176 0.123 0.468 51 D N 1.207 121.687 120.400 0.134 0.000 2.383 51 D HA -0.284 4.404 4.640 0.080 0.000 0.233 51 D C -0.738 175.762 176.300 0.334 0.000 1.233 51 D CA 0.559 54.667 54.000 0.181 0.000 0.881 51 D CB 0.407 41.319 40.800 0.187 0.000 1.212 51 D HN 0.150 8.610 8.370 0.150 0.000 0.467 52 T N -0.881 113.796 114.554 0.205 0.000 2.909 52 T HA 0.232 5.065 4.350 0.513 -0.175 0.286 52 T C 0.152 174.995 174.700 0.239 0.000 1.002 52 T CA 0.316 62.577 62.100 0.268 0.000 1.074 52 T CB 1.344 70.192 68.868 -0.034 0.000 0.984 52 T HN -0.061 8.215 8.240 0.061 0.000 0.495 53 V N 5.776 125.855 119.914 0.277 0.000 2.311 53 V HA 0.157 4.320 4.120 0.072 0.000 0.275 53 V C -0.985 175.161 176.094 0.086 0.000 1.022 53 V CA -1.970 60.401 62.300 0.118 0.000 0.830 53 V CB -0.117 31.715 31.823 0.015 0.000 1.012 53 V HN 0.858 9.177 8.190 0.391 0.105 0.452 54 K N 7.601 128.029 120.400 0.046 0.000 2.448 54 K HA -0.177 4.461 4.320 0.061 -0.282 0.278 54 K C 0.041 176.663 176.600 0.037 0.000 1.009 54 K CA 0.201 56.513 56.287 0.042 0.000 0.995 54 K CB -0.187 32.325 32.500 0.020 0.000 0.917 54 K HN 0.343 8.611 8.250 0.030 0.000 0.481 55 N N 1.885 120.616 118.700 0.052 0.000 2.834 55 N HA -0.495 4.426 4.740 0.054 -0.149 0.306 55 N C -0.617 174.906 175.510 0.022 0.000 1.120 55 N CA 0.902 53.978 53.050 0.043 0.000 0.783 55 N CB -1.141 37.369 38.487 0.039 0.000 0.997 55 N HN -0.042 8.711 8.380 0.067 -0.333 0.590 56 T N 1.663 116.227 114.554 0.017 0.000 2.864 56 T HA 0.185 4.527 4.350 -0.013 0.000 0.299 56 T C -1.829 172.862 174.700 -0.014 0.000 1.166 56 T CA -1.786 60.307 62.100 -0.011 0.000 1.007 56 T CB 2.086 70.928 68.868 -0.043 0.000 1.219 56 T HN -0.132 8.128 8.240 0.034 0.000 0.506 57 L N -0.292 120.913 121.223 -0.031 0.000 3.016 57 L HA 0.293 4.619 4.340 -0.023 0.000 0.267 57 L C -1.548 175.289 176.870 -0.055 0.000 1.182 57 L CA -0.470 54.351 54.840 -0.032 0.000 0.997 57 L CB 1.143 43.189 42.059 -0.022 0.000 1.354 57 L HN 0.166 8.373 8.230 -0.038 0.000 0.569 58 D N -1.011 119.340 120.400 -0.082 0.000 2.826 58 D HA 0.361 5.073 4.640 -0.115 -0.141 0.239 58 D C -2.068 174.122 176.300 -0.183 0.000 1.329 58 D CA -1.705 52.225 54.000 -0.116 0.000 0.854 58 D CB 2.480 43.225 40.800 -0.093 0.000 1.494 58 D HN -0.680 7.580 8.370 -0.082 0.060 0.540 59 P HA 0.090 4.287 4.420 -0.371 0.000 0.282 59 P C -2.260 174.646 177.300 -0.657 0.000 1.287 59 P CA -0.325 62.489 63.100 -0.476 0.000 0.792 59 P CB 1.868 33.217 31.700 -0.585 0.000 1.163 60 K N -3.127 116.720 120.400 -0.922 0.000 2.598 60 K HA 0.063 3.945 4.320 -0.730 0.000 0.271 60 K C -2.505 173.631 176.600 -0.773 0.000 0.947 60 K CA -0.332 55.513 56.287 -0.737 0.000 0.854 60 K CB 1.227 33.534 32.500 -0.321 0.000 1.401 60 K HN -0.018 7.644 8.250 -0.981 0.000 0.415 61 W N -0.370 120.925 121.300 -0.007 0.000 2.977 61 W HA 0.161 4.822 4.660 0.003 0.000 0.236 61 W C -0.929 175.578 176.519 -0.020 0.000 1.053 61 W CA -0.123 57.218 57.345 -0.008 0.000 1.375 61 W CB 2.097 31.552 29.460 -0.008 0.000 0.814 61 W HN -0.192 7.999 8.180 0.018 0.000 0.713 62 N N -3.162 115.654 118.700 0.192 0.000 2.696 62 N HA -0.400 4.415 4.740 0.126 0.000 0.249 62 N C -1.216 174.352 175.510 0.098 0.000 1.090 62 N CA 1.408 54.532 53.050 0.123 0.000 0.716 62 N CB -1.342 37.193 38.487 0.079 0.000 1.020 62 N HN -0.356 8.141 8.380 0.194 0.000 0.548 63 Q N -2.451 117.394 119.800 0.074 0.000 2.345 63 Q HA 0.298 4.540 4.340 -0.163 0.000 0.268 63 Q C -1.242 174.624 176.000 -0.224 0.000 1.054 63 Q CA -1.306 54.435 55.803 -0.104 0.000 0.835 63 Q CB 4.458 33.153 28.738 -0.073 0.000 1.339 63 Q HN -0.834 7.496 8.270 0.156 0.033 0.447 64 H N -1.721 117.241 119.070 -0.182 0.000 2.710 64 H HA 0.684 5.155 4.556 -0.427 -0.171 0.361 64 H C -0.969 174.220 175.328 -0.233 0.000 1.175 64 H CA -2.777 53.103 56.048 -0.280 0.000 1.206 64 H CB 2.662 32.342 29.762 -0.137 0.000 1.750 64 H HN 0.123 7.852 8.280 -0.918 0.000 0.553 65 Y N -2.066 118.234 120.300 0.000 0.000 2.409 65 Y HA 0.183 4.528 4.550 -0.341 0.000 0.343 65 Y C -0.969 174.815 175.900 -0.194 0.000 0.973 65 Y CA -2.037 55.937 58.100 -0.210 0.000 1.064 65 Y CB 2.835 41.164 38.460 -0.217 0.000 1.207 65 Y HN 0.085 8.220 8.280 -0.072 0.102 0.452 66 D N 3.704 124.000 120.400 -0.172 0.000 2.499 66 D HA 0.269 5.008 4.640 -0.117 -0.169 0.225 66 D C -0.831 175.220 176.300 -0.415 0.000 1.124 66 D CA -0.459 53.422 54.000 -0.198 0.000 0.938 66 D CB -0.154 40.570 40.800 -0.126 0.000 1.014 66 D HN 0.220 8.368 8.370 -0.370 0.000 0.517 67 L N 0.459 121.484 121.223 -0.330 0.000 2.567 67 L HA 0.260 4.467 4.340 -0.560 -0.202 0.238 67 L C -0.718 175.833 176.870 -0.532 0.000 1.168 67 L CA -1.298 53.289 54.840 -0.421 0.000 0.817 67 L CB 1.118 43.105 42.059 -0.120 0.000 1.409 67 L HN -0.451 7.673 8.230 -0.177 0.000 0.502 68 Y N -4.560 115.771 120.300 0.051 0.000 2.536 68 Y HA 0.633 5.407 4.550 0.031 -0.205 0.347 68 Y C 0.036 175.956 175.900 0.033 0.000 1.000 68 Y CA -1.756 56.366 58.100 0.037 0.000 1.051 68 Y CB 3.773 42.254 38.460 0.036 0.000 1.259 68 Y HN -0.017 8.211 8.280 -0.086 0.000 0.468 69 I N -0.546 120.138 120.570 0.191 0.000 2.512 69 I HA 0.281 4.671 4.170 0.103 -0.158 0.287 69 I C -1.248 174.921 176.117 0.086 0.000 1.069 69 I CA -1.198 60.167 61.300 0.110 0.000 1.056 69 I CB 2.915 40.958 38.000 0.073 0.000 1.229 69 I HN 0.362 8.678 8.210 0.214 0.023 0.429 70 G N 3.749 112.589 108.800 0.066 0.000 2.626 70 G HA2 0.203 4.186 3.960 0.039 0.000 0.304 70 G HA3 0.203 4.185 3.960 0.038 0.000 0.304 70 G C -0.462 174.458 174.900 0.032 0.000 1.385 70 G CA -1.082 44.044 45.100 0.043 0.000 0.957 70 G HN 0.182 8.513 8.290 0.069 0.000 0.504 71 K N 3.630 124.045 120.400 0.025 0.000 11.017 71 K HA -0.535 3.795 4.320 0.017 0.000 0.514 71 K C -0.434 176.179 176.600 0.022 0.000 0.416 71 K CA 2.044 58.343 56.287 0.020 0.000 1.853 71 K CB -1.223 31.287 32.500 0.016 0.000 0.797 71 K HN 0.524 8.788 8.250 0.025 0.000 1.242 72 S N 0.386 116.100 115.700 0.023 0.000 2.422 72 S HA 0.111 4.594 4.470 0.022 0.000 0.226 72 S C -1.066 173.551 174.600 0.028 0.000 1.242 72 S CA -0.832 57.382 58.200 0.023 0.000 1.231 72 S CB 0.158 63.369 63.200 0.019 0.000 1.067 72 S HN -0.081 8.228 8.310 0.023 0.015 0.462 73 D N 0.927 121.348 120.400 0.035 0.000 2.332 73 D HA 0.014 4.678 4.640 0.040 0.000 0.252 73 D C -1.578 174.747 176.300 0.042 0.000 1.050 73 D CA -0.041 53.984 54.000 0.043 0.000 0.970 73 D CB 2.044 42.879 40.800 0.058 0.000 1.141 73 D HN -0.385 8.006 8.370 0.036 0.000 0.485 74 S N -1.114 114.612 115.700 0.044 0.000 2.556 74 S HA 0.155 4.648 4.470 0.039 0.000 0.271 74 S C -2.024 172.605 174.600 0.047 0.000 1.135 74 S CA -0.986 57.238 58.200 0.041 0.000 0.858 74 S CB 2.846 66.067 63.200 0.035 0.000 1.114 74 S HN 0.167 8.505 8.310 0.047 0.000 0.468 75 V N 0.361 120.302 119.914 0.046 0.000 2.735 75 V HA 0.321 4.475 4.120 0.056 0.000 0.310 75 V C -1.244 174.884 176.094 0.057 0.000 1.061 75 V CA -0.783 61.549 62.300 0.053 0.000 0.913 75 V CB 3.787 35.641 31.823 0.052 0.000 1.005 75 V HN 0.077 8.292 8.190 0.041 0.000 0.428 76 T N 7.035 121.629 114.554 0.068 0.000 2.847 76 T HA 0.469 4.949 4.350 0.059 -0.095 0.291 76 T C -1.468 173.286 174.700 0.091 0.000 0.998 76 T CA -0.456 61.687 62.100 0.071 0.000 0.967 76 T CB 1.641 70.551 68.868 0.070 0.000 0.954 76 T HN 0.095 8.378 8.240 0.072 0.000 0.441 77 I N 8.445 129.065 120.570 0.085 0.000 2.301 77 I HA 0.104 4.367 4.170 0.156 0.000 0.292 77 I C -1.846 174.292 176.117 0.035 0.000 1.046 77 I CA -0.293 61.070 61.300 0.105 0.000 1.282 77 I CB 0.379 38.441 38.000 0.104 0.000 1.409 77 I HN 0.236 8.485 8.210 0.065 0.000 0.484 78 S N 8.128 123.856 115.700 0.047 0.000 2.454 78 S HA 0.444 4.805 4.470 -0.182 0.000 0.306 78 S C -0.866 173.572 174.600 -0.271 0.000 1.100 78 S CA -1.683 56.454 58.200 -0.106 0.000 1.087 78 S CB 1.721 64.941 63.200 0.032 0.000 1.019 78 S HN 0.451 8.837 8.310 0.126 0.000 0.480 79 V N 4.508 124.087 119.914 -0.559 0.000 2.617 79 V HA 0.407 4.374 4.120 -0.477 -0.133 0.298 79 V C -1.292 174.228 176.094 -0.957 0.000 1.048 79 V CA 0.158 62.100 62.300 -0.596 0.000 0.964 79 V CB 1.846 33.441 31.823 -0.381 0.000 1.004 79 V HN 0.338 8.081 8.190 -0.570 0.105 0.466 80 W N 3.585 124.437 121.300 -0.746 0.000 3.032 80 W HA 0.375 4.851 4.660 -0.389 -0.049 0.335 80 W C -1.728 174.613 176.519 -0.296 0.000 1.154 80 W CA -1.635 55.384 57.345 -0.543 0.000 1.204 80 W CB 3.188 32.357 29.460 -0.486 0.000 1.416 80 W HN 0.883 8.587 8.180 -0.794 0.000 0.521 81 N N 2.869 121.689 118.700 0.200 0.000 2.482 81 N HA 0.088 5.116 4.740 0.285 -0.117 0.242 81 N C 0.531 176.296 175.510 0.424 0.000 1.100 81 N CA -0.159 53.055 53.050 0.274 0.000 0.946 81 N CB 0.751 39.336 38.487 0.163 0.000 1.227 81 N HN 0.274 8.657 8.380 0.194 0.113 0.508 82 H N 7.710 127.087 119.070 0.513 0.000 2.362 82 H HA -0.534 4.311 4.556 0.481 0.000 0.294 82 H C 1.198 176.665 175.328 0.231 0.000 1.113 82 H CA 4.649 60.932 56.048 0.391 0.000 1.253 82 H CB 0.324 30.224 29.762 0.231 0.000 1.363 82 H HN 0.161 8.917 8.280 0.794 0.000 0.494 83 K N -3.418 117.118 120.400 0.227 0.000 2.009 83 K HA -0.361 4.003 4.320 0.073 0.000 0.210 83 K C 2.074 178.736 176.600 0.104 0.000 1.049 83 K CA 3.399 59.759 56.287 0.122 0.000 0.929 83 K CB -0.480 32.100 32.500 0.135 0.000 0.714 83 K HN 0.310 8.738 8.250 0.319 0.014 0.440 84 K N -2.107 118.372 120.400 0.132 0.000 2.228 84 K HA -0.124 4.256 4.320 0.100 0.000 0.202 84 K C 2.340 179.015 176.600 0.125 0.000 1.051 84 K CA 1.306 57.666 56.287 0.121 0.000 0.960 84 K CB -0.357 32.218 32.500 0.124 0.000 0.743 84 K HN -0.556 7.790 8.250 0.160 0.000 0.458 85 I N -3.803 116.861 120.570 0.157 0.000 2.423 85 I HA -0.357 4.098 4.170 0.146 -0.198 0.254 85 I C 1.399 177.534 176.117 0.031 0.000 1.151 85 I CA 3.258 64.633 61.300 0.125 0.000 1.421 85 I CB -0.373 37.735 38.000 0.180 0.000 1.079 85 I HN 0.123 8.451 8.210 0.197 0.000 0.431 86 H N 0.161 119.171 119.070 -0.099 0.000 2.448 86 H HA -0.148 4.340 4.556 -0.112 0.000 0.292 86 H C 1.093 176.392 175.328 -0.048 0.000 1.035 86 H CA 2.676 58.656 56.048 -0.113 0.000 1.349 86 H CB 0.572 30.229 29.762 -0.175 0.000 1.425 86 H HN -0.571 7.730 8.280 0.061 0.016 0.539 87 K N -0.967 119.448 120.400 0.025 0.000 2.218 87 K HA -0.264 4.058 4.320 0.004 0.000 0.205 87 K C -0.539 176.024 176.600 -0.061 0.000 1.046 87 K CA 0.363 56.648 56.287 -0.003 0.000 0.933 87 K CB 0.250 32.779 32.500 0.047 0.000 0.728 87 K HN -0.582 7.595 8.250 0.098 0.132 0.454 88 K N -3.354 117.011 120.400 -0.058 0.000 0.847 88 K HA -0.401 3.894 4.320 -0.042 0.000 0.800 88 K C -0.707 175.886 176.600 -0.012 0.000 2.306 88 K CA 1.333 57.588 56.287 -0.054 0.000 1.514 88 K CB -0.685 31.753 32.500 -0.104 0.000 2.737 88 K HN -0.454 7.637 8.250 -0.034 0.139 0.219 89 Q N 0.014 119.810 119.800 -0.008 0.000 2.447 89 Q HA -0.274 4.067 4.340 0.002 0.000 0.316 89 Q C -0.201 175.818 176.000 0.031 0.000 1.448 89 Q CA 0.451 56.258 55.803 0.007 0.000 0.804 89 Q CB -0.792 27.947 28.738 0.001 0.000 1.107 89 Q HN 0.540 8.799 8.270 -0.019 0.000 0.373 90 G N -3.675 105.154 108.800 0.049 0.000 2.353 90 G HA2 -0.394 3.625 3.960 0.098 0.000 0.258 90 G HA3 -0.394 3.603 3.960 0.062 0.000 0.258 90 G C -1.344 173.638 174.900 0.136 0.000 1.013 90 G CA -0.067 45.084 45.100 0.084 0.000 0.622 90 G HN 0.161 8.474 8.290 0.039 0.000 0.535 91 A N 1.408 124.293 122.820 0.109 0.000 2.450 91 A HA 0.065 4.472 4.320 0.144 0.000 0.255 91 A C -0.572 177.129 177.584 0.196 0.000 1.096 91 A CA 0.472 52.588 52.037 0.133 0.000 0.778 91 A CB 0.463 19.511 19.000 0.081 0.000 1.031 91 A HN -0.803 7.250 8.150 0.072 0.140 0.494 92 G N 0.748 109.706 108.800 0.264 0.000 2.370 92 G HA2 -0.211 4.084 3.960 0.286 0.000 0.174 92 G HA3 -0.211 3.982 3.960 0.364 -0.014 0.174 92 G C -1.196 174.028 174.900 0.539 0.000 1.002 92 G CA -0.232 45.085 45.100 0.361 0.000 0.730 92 G HN 0.239 8.671 8.290 0.237 0.000 0.497 93 F N 2.147 122.254 119.950 0.262 0.000 2.375 93 F HA 0.224 4.642 4.527 -0.180 0.000 0.333 93 F C -2.103 173.622 175.800 -0.125 0.000 1.104 93 F CA 0.735 58.714 58.000 -0.035 0.000 1.149 93 F CB 1.969 40.891 39.000 -0.130 0.000 1.190 93 F HN -0.916 7.657 8.300 0.454 0.000 0.533 94 L N 4.149 124.570 121.223 -1.338 0.000 3.414 94 L HA 0.335 4.399 4.340 -0.459 0.000 0.172 94 L C -0.853 175.350 176.870 -1.112 0.000 1.268 94 L CA 0.052 54.372 54.840 -0.867 0.000 0.871 94 L CB 2.797 44.539 42.059 -0.528 0.000 1.470 94 L HN -0.349 6.616 8.230 -2.107 0.000 0.600 95 G N -4.237 103.888 108.800 -1.125 0.000 2.711 95 G HA2 0.409 4.219 3.960 -0.523 0.000 0.288 95 G HA3 0.409 4.148 3.960 -0.369 0.000 0.288 95 G C -2.723 171.864 174.900 -0.522 0.000 1.451 95 G CA 0.107 44.813 45.100 -0.656 0.000 1.186 95 G HN -0.721 6.917 8.290 -1.086 0.000 0.560 96 C N 5.722 124.896 119.300 -0.210 0.000 2.273 96 C HA 0.588 4.931 4.460 -0.195 0.000 0.328 96 C C -0.906 174.072 174.990 -0.020 0.000 1.275 96 C CA -1.886 57.085 59.018 -0.079 0.000 1.704 96 C CB 1.736 29.547 27.740 0.119 0.000 2.326 96 C HN 0.001 8.261 8.230 0.050 0.000 0.517 97 V N 4.947 124.843 119.914 -0.030 0.000 2.427 97 V HA 0.342 4.463 4.120 0.001 0.000 0.286 97 V C -1.987 174.118 176.094 0.019 0.000 1.034 97 V CA -1.387 60.912 62.300 -0.003 0.000 0.893 97 V CB 3.034 34.854 31.823 -0.005 0.000 0.982 97 V HN 0.824 8.984 8.190 -0.051 0.000 0.452 98 R N 6.376 126.890 120.500 0.023 0.000 2.513 98 R HA 0.232 4.594 4.340 0.036 0.000 0.301 98 R C -1.373 174.943 176.300 0.027 0.000 0.968 98 R CA -0.965 55.153 56.100 0.030 0.000 0.872 98 R CB 2.270 32.588 30.300 0.030 0.000 1.177 98 R HN 0.112 8.394 8.270 0.019 0.000 0.444 99 L N 6.400 127.640 121.223 0.030 0.000 2.365 99 L HA 0.436 4.790 4.340 0.023 0.000 0.273 99 L C -1.432 175.455 176.870 0.027 0.000 1.000 99 L CA -1.889 52.967 54.840 0.026 0.000 0.819 99 L CB 1.967 44.041 42.059 0.026 0.000 1.284 99 L HN 0.243 8.494 8.230 0.035 0.000 0.418 100 L N -0.001 121.236 121.223 0.024 0.000 2.770 100 L HA 0.177 4.533 4.340 0.027 0.000 0.229 100 L C 1.376 178.260 176.870 0.024 0.000 1.173 100 L CA -1.106 53.748 54.840 0.024 0.000 0.871 100 L CB 1.054 43.126 42.059 0.020 0.000 1.682 100 L HN 0.256 8.499 8.230 0.021 0.000 0.523 101 S N 0.149 115.864 115.700 0.024 0.000 2.355 101 S HA -0.360 4.126 4.470 0.027 0.000 0.222 101 S C 1.616 176.228 174.600 0.019 0.000 1.031 101 S CA 3.493 61.707 58.200 0.024 0.000 0.993 101 S CB 0.117 63.332 63.200 0.024 0.000 0.859 101 S HN 0.529 8.853 8.310 0.023 0.000 0.453 102 N N 1.091 119.801 118.700 0.017 0.000 2.188 102 N HA -0.161 4.587 4.740 0.013 0.000 0.184 102 N C 1.542 177.060 175.510 0.013 0.000 1.018 102 N CA 2.263 55.321 53.050 0.013 0.000 0.858 102 N CB -1.171 37.323 38.487 0.012 0.000 0.989 102 N HN 0.259 8.649 8.380 0.017 0.000 0.426 103 A N -1.004 121.825 122.820 0.014 0.000 1.930 103 A HA -0.134 4.194 4.320 0.012 0.000 0.217 103 A C 2.267 179.859 177.584 0.013 0.000 1.175 103 A CA 2.435 54.480 52.037 0.014 0.000 0.627 103 A CB -0.667 18.343 19.000 0.016 0.000 0.815 103 A HN 0.011 8.170 8.150 0.016 0.000 0.443 104 I N -1.666 118.913 120.570 0.015 0.000 2.286 104 I HA -0.543 3.634 4.170 0.012 0.000 0.248 104 I C 1.641 177.763 176.117 0.007 0.000 1.115 104 I CA 4.251 65.558 61.300 0.013 0.000 1.392 104 I CB 0.141 38.152 38.000 0.018 0.000 1.065 104 I HN 0.114 8.148 8.210 0.017 0.187 0.418 105 N N -0.294 118.412 118.700 0.009 0.000 2.092 105 N HA -0.267 4.475 4.740 0.004 0.000 0.189 105 N C 1.991 177.502 175.510 0.001 0.000 1.040 105 N CA 3.139 56.192 53.050 0.005 0.000 0.845 105 N CB -0.214 38.277 38.487 0.008 0.000 1.017 105 N HN -0.544 7.832 8.380 0.012 0.011 0.426 106 R N -0.565 119.937 120.500 0.004 0.000 2.103 106 R HA -0.357 3.983 4.340 0.001 0.000 0.242 106 R C 2.906 179.207 176.300 0.000 0.000 1.142 106 R CA 3.290 59.391 56.100 0.003 0.000 0.960 106 R CB -0.095 30.209 30.300 0.006 0.000 0.858 106 R HN -0.585 7.689 8.270 0.006 0.000 0.439 107 L N -2.884 118.340 121.223 0.002 0.000 2.131 107 L HA -0.120 4.222 4.340 0.004 0.000 0.206 107 L C 1.525 178.386 176.870 -0.015 0.000 1.087 107 L CA 2.199 57.039 54.840 0.000 0.000 0.767 107 L CB -0.315 41.748 42.059 0.008 0.000 0.917 107 L HN -0.107 8.119 8.230 0.005 0.007 0.441 108 K N -0.997 119.393 120.400 -0.016 0.000 2.218 108 K HA -0.440 3.828 4.320 -0.038 0.029 0.205 108 K C 1.621 178.196 176.600 -0.042 0.000 1.046 108 K CA 3.591 59.860 56.287 -0.030 0.000 0.933 108 K CB -0.986 31.502 32.500 -0.020 0.000 0.728 108 K HN 0.048 8.093 8.250 -0.008 0.200 0.454 109 D N -2.321 118.060 120.400 -0.032 0.000 2.338 109 D HA 0.008 4.620 4.640 -0.047 0.000 0.208 109 D C 1.344 177.619 176.300 -0.041 0.000 0.997 109 D CA 1.708 55.686 54.000 -0.037 0.000 0.880 109 D CB 0.858 41.644 40.800 -0.023 0.000 0.980 109 D HN -0.560 7.775 8.370 -0.021 0.023 0.509 110 T N -1.225 113.311 114.554 -0.029 0.000 2.570 110 T HA -0.329 4.015 4.350 -0.009 0.000 0.266 110 T C 1.809 176.477 174.700 -0.054 0.000 1.071 110 T CA 1.801 63.890 62.100 -0.018 0.000 1.172 110 T CB 0.411 69.284 68.868 0.008 0.000 0.864 110 T HN -0.597 7.526 8.240 -0.021 0.105 0.421 111 G N -1.796 106.944 108.800 -0.100 0.000 2.184 111 G HA2 -0.294 3.607 3.960 -0.270 0.000 0.206 111 G HA3 -0.294 3.498 3.960 -0.280 0.000 0.206 111 G C -1.498 173.143 174.900 -0.432 0.000 0.995 111 G CA -0.406 44.536 45.100 -0.263 0.000 0.651 111 G HN -0.414 7.834 8.290 -0.070 0.000 0.511 112 Y N -2.205 118.088 120.300 -0.012 0.000 2.452 112 Y HA 0.280 5.072 4.550 -0.009 -0.247 0.323 112 Y C -1.786 174.110 175.900 -0.006 0.000 1.244 112 Y CA -0.868 57.227 58.100 -0.009 0.000 1.158 112 Y CB 3.043 41.499 38.460 -0.008 0.000 1.332 112 Y HN -0.851 7.446 8.280 0.028 0.000 0.456 113 Q N 1.617 121.537 119.800 0.200 0.000 2.295 113 Q HA 0.361 4.749 4.340 0.080 0.000 0.268 113 Q C -1.901 174.136 176.000 0.062 0.000 1.010 113 Q CA -0.546 55.314 55.803 0.095 0.000 0.856 113 Q CB 4.449 33.227 28.738 0.066 0.000 1.349 113 Q HN 0.905 9.218 8.270 0.255 0.110 0.412 114 R N 4.342 124.859 120.500 0.029 0.000 2.247 114 R HA 0.509 5.040 4.340 0.009 -0.186 0.329 114 R C -0.674 175.630 176.300 0.007 0.000 1.014 114 R CA -0.884 55.220 56.100 0.007 0.000 0.907 114 R CB 0.625 30.916 30.300 -0.016 0.000 1.146 114 R HN 0.424 8.710 8.270 0.027 0.000 0.499 115 L N 5.913 127.143 121.223 0.011 0.000 2.257 115 L HA 0.200 4.544 4.340 0.006 0.000 0.290 115 L C -0.658 176.209 176.870 -0.004 0.000 1.044 115 L CA -2.553 52.290 54.840 0.006 0.000 0.810 115 L CB -0.331 41.733 42.059 0.008 0.000 1.193 115 L HN 0.274 8.514 8.230 0.017 0.000 0.425 116 D N 4.304 124.700 120.400 -0.006 0.000 2.450 116 D HA -0.130 4.501 4.640 -0.016 0.000 0.247 116 D C -0.619 175.670 176.300 -0.019 0.000 1.162 116 D CA 0.952 54.944 54.000 -0.012 0.000 0.879 116 D CB 0.138 40.933 40.800 -0.008 0.000 1.163 116 D HN 0.245 8.613 8.370 -0.003 0.000 0.472 117 L N 3.757 124.958 121.223 -0.036 0.000 2.433 117 L HA -0.046 4.248 4.340 -0.076 0.000 0.284 117 L C -0.765 176.077 176.870 -0.046 0.000 1.120 117 L CA 0.075 54.873 54.840 -0.071 0.000 0.879 117 L CB -1.066 40.926 42.059 -0.113 0.000 1.232 117 L HN -0.174 8.021 8.230 -0.034 0.014 0.454 118 C N 1.178 120.479 119.300 0.003 0.000 3.108 118 C HA 0.292 4.778 4.460 0.044 0.000 0.321 118 C C -1.525 173.580 174.990 0.191 0.000 1.357 118 C CA -2.171 56.883 59.018 0.060 0.000 1.562 118 C CB 4.543 32.306 27.740 0.038 0.000 2.003 118 C HN -0.017 8.218 8.230 0.008 0.000 0.460 119 K N -0.511 119.995 120.400 0.178 0.000 2.276 119 K HA -0.090 4.471 4.320 0.402 0.000 0.259 119 K C 0.823 177.421 176.600 -0.003 0.000 1.001 119 K CA -0.212 56.166 56.287 0.151 0.000 0.927 119 K CB -0.294 32.227 32.500 0.036 0.000 0.969 119 K HN 0.168 8.482 8.250 0.107 0.000 0.490 120 L N -1.210 119.878 121.223 -0.226 0.000 2.081 120 L HA -0.211 4.061 4.340 -0.113 0.000 0.212 120 L C 1.122 177.938 176.870 -0.089 0.000 1.080 120 L CA 1.604 56.334 54.840 -0.183 0.000 0.754 120 L CB -0.845 41.042 42.059 -0.286 0.000 0.893 120 L HN 0.614 8.543 8.230 -0.500 0.000 0.433 121 G N -5.697 103.054 108.800 -0.082 0.000 2.356 121 G HA2 0.075 4.018 3.960 -0.029 0.000 0.294 121 G HA3 0.075 4.008 3.960 -0.046 0.000 0.294 121 G C -3.416 171.461 174.900 -0.038 0.000 1.423 121 G CA -0.691 44.381 45.100 -0.046 0.000 0.806 121 G HN -0.634 7.572 8.290 -0.107 0.020 0.527 122 P HA -0.079 4.334 4.420 -0.012 0.000 0.268 122 P C -0.298 176.990 177.300 -0.020 0.000 1.208 122 P CA 0.297 63.388 63.100 -0.016 0.000 0.777 122 P CB 0.006 31.700 31.700 -0.010 0.000 0.875 123 N N -3.890 114.801 118.700 -0.014 0.000 2.778 123 N HA -0.429 4.306 4.740 -0.009 0.000 0.249 123 N C -1.179 174.317 175.510 -0.023 0.000 1.069 123 N CA 1.805 54.846 53.050 -0.014 0.000 0.831 123 N CB -0.593 37.887 38.487 -0.012 0.000 1.142 123 N HN 0.530 8.905 8.380 -0.010 0.000 0.573 124 D N 0.592 120.970 120.400 -0.036 0.000 2.795 124 D HA 0.258 4.868 4.640 -0.048 0.000 0.335 124 D C -1.870 174.388 176.300 -0.069 0.000 1.262 124 D CA -0.872 53.093 54.000 -0.059 0.000 0.885 124 D CB 0.321 41.069 40.800 -0.086 0.000 1.047 124 D HN -0.627 7.644 8.370 -0.034 0.078 0.500 125 N N -0.213 118.467 118.700 -0.033 0.000 2.568 125 N HA -0.332 4.412 4.740 0.006 0.000 0.277 125 N C -1.281 174.232 175.510 0.004 0.000 1.200 125 N CA 0.591 53.634 53.050 -0.011 0.000 0.702 125 N CB 0.075 38.553 38.487 -0.014 0.000 0.889 125 N HN -0.047 8.320 8.380 -0.022 0.000 0.546 126 D N -2.100 118.309 120.400 0.015 0.000 2.845 126 D HA -0.091 4.570 4.640 0.035 0.000 0.235 126 D C -0.127 176.200 176.300 0.046 0.000 1.158 126 D CA -0.217 53.801 54.000 0.029 0.000 0.990 126 D CB -1.767 39.044 40.800 0.017 0.000 1.094 126 D HN 0.260 8.637 8.370 0.011 0.000 0.486 127 T N -2.459 112.138 114.554 0.072 0.000 3.213 127 T HA 0.193 4.572 4.350 0.048 0.000 0.240 127 T C -0.721 174.020 174.700 0.069 0.000 1.033 127 T CA -0.964 61.176 62.100 0.067 0.000 1.087 127 T CB 0.042 68.953 68.868 0.071 0.000 1.119 127 T HN -0.447 7.784 8.240 0.094 0.065 0.571 128 V N -4.137 115.812 119.914 0.057 0.000 3.204 128 V HA 0.328 4.453 4.120 0.008 0.000 0.316 128 V C -1.242 174.858 176.094 0.010 0.000 1.160 128 V CA -3.014 59.305 62.300 0.031 0.000 1.044 128 V CB 3.041 34.897 31.823 0.055 0.000 1.136 128 V HN -0.946 7.206 8.190 0.054 0.070 0.455 129 R N -1.457 119.038 120.500 -0.008 0.000 2.417 129 R HA 0.052 4.388 4.340 -0.005 0.000 0.050 129 R C -1.425 174.862 176.300 -0.021 0.000 0.514 129 R CA 0.150 56.244 56.100 -0.010 0.000 0.894 129 R CB 0.398 30.694 30.300 -0.007 0.000 0.910 129 R HN 0.256 8.513 8.270 -0.022 0.000 0.557 130 G N -0.962 107.818 108.800 -0.034 0.000 2.613 130 G HA2 0.522 4.579 3.960 -0.033 0.000 0.303 130 G HA3 0.522 4.442 3.960 -0.049 0.011 0.303 130 G C -2.348 172.530 174.900 -0.036 0.000 1.312 130 G CA -0.757 44.320 45.100 -0.039 0.000 1.036 130 G HN -0.545 7.720 8.290 -0.042 0.000 0.513 131 Q N -2.967 116.813 119.800 -0.033 0.000 2.687 131 Q HA 0.378 4.713 4.340 -0.025 -0.011 0.305 131 Q C -1.436 174.555 176.000 -0.014 0.000 1.006 131 Q CA -1.031 54.757 55.803 -0.025 0.000 0.763 131 Q CB 5.250 33.973 28.738 -0.025 0.000 1.506 131 Q HN 0.499 8.651 8.270 -0.034 0.098 0.459 132 I N -0.563 120.006 120.570 -0.002 0.000 2.710 132 I HA 0.237 4.543 4.170 0.028 -0.120 0.290 132 I C -2.920 173.212 176.117 0.025 0.000 1.318 132 I CA -0.545 60.771 61.300 0.028 0.000 1.045 132 I CB 4.369 42.406 38.000 0.062 0.000 1.307 132 I HN 0.082 8.288 8.210 -0.006 0.000 0.424 133 V N 7.919 127.848 119.914 0.025 0.000 2.427 133 V HA 0.390 4.660 4.120 0.013 -0.142 0.286 133 V C -0.938 175.203 176.094 0.078 0.000 1.034 133 V CA -0.942 61.367 62.300 0.017 0.000 0.893 133 V CB 0.749 32.538 31.823 -0.057 0.000 0.982 133 V HN 0.649 8.749 8.190 0.025 0.106 0.452 134 V N 1.931 121.913 119.914 0.115 0.000 3.156 134 V HA 1.123 5.576 4.120 0.145 -0.246 0.311 134 V C -1.707 174.534 176.094 0.246 0.000 1.208 134 V CA -3.489 58.898 62.300 0.145 0.000 1.063 134 V CB 4.735 36.603 31.823 0.075 0.000 1.098 134 V HN 0.972 9.116 8.190 0.104 0.108 0.452 135 S N -1.215 114.563 115.700 0.130 0.000 2.619 135 S HA 0.304 4.877 4.470 0.046 -0.075 0.280 135 S C -1.796 172.765 174.600 -0.065 0.000 1.150 135 S CA -0.984 57.214 58.200 -0.003 0.000 0.978 135 S CB 2.232 65.284 63.200 -0.247 0.000 1.041 135 S HN 0.105 8.367 8.310 0.076 0.094 0.485 136 L N 4.927 126.108 121.223 -0.071 0.000 2.262 136 L HA 0.486 4.935 4.340 -0.059 -0.144 0.288 136 L C -1.031 175.782 176.870 -0.095 0.000 1.035 136 L CA -0.803 53.998 54.840 -0.064 0.000 0.820 136 L CB -0.368 41.673 42.059 -0.029 0.000 1.204 136 L HN 0.850 9.041 8.230 -0.066 0.000 0.424 137 Q N 4.243 123.978 119.800 -0.107 0.000 2.271 137 Q HA 0.668 5.252 4.340 -0.088 -0.297 0.268 137 Q C -0.784 175.161 176.000 -0.093 0.000 1.021 137 Q CA -1.930 53.808 55.803 -0.108 0.000 0.802 137 Q CB 4.275 32.927 28.738 -0.143 0.000 1.282 137 Q HN -0.063 8.141 8.270 -0.109 0.000 0.431 138 S N 5.259 120.921 115.700 -0.063 0.000 2.584 138 S HA -0.030 4.417 4.470 -0.039 0.000 0.270 138 S C -0.156 174.415 174.600 -0.049 0.000 1.346 138 S CA 0.447 58.622 58.200 -0.043 0.000 1.018 138 S CB 0.953 64.141 63.200 -0.020 0.000 0.899 138 S HN 0.155 8.432 8.310 -0.056 0.000 0.542 139 R N 1.610 122.093 120.500 -0.029 0.000 2.404 139 R HA 0.099 4.411 4.340 -0.046 0.000 0.291 139 R C -0.634 175.664 176.300 -0.005 0.000 1.025 139 R CA -0.620 55.466 56.100 -0.023 0.000 0.991 139 R CB 1.565 31.862 30.300 -0.005 0.000 1.053 139 R HN -0.421 7.841 8.270 -0.013 0.000 0.479 140 D N 0.000 120.395 120.400 -0.009 0.000 6.856 140 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 140 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 140 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 140 D HN 0.000 8.359 8.370 -0.018 0.000 0.683