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 2l82_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSQIFVVFSS DPEILKEIVR EIKRQGVRVV LLYSDQDEKR RRERLEEFEK DATA SEQUENCE QGVDVRTVED KEDFRENIRE IWERYPQLDV VVIVTTDDKE WIKDFIEEAK DATA SEQUENCE ERGVEVFVVY NNKDDDRRKE AQQEFRSDGV DVRTVSDKEE LIEQVRRFVR DATA SEQUENCE KVGSLEHHHH HH 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 4.686 4.480 0.344 0.000 0.227 1 M C 0.000 176.471 176.300 0.285 0.000 1.140 1 M CA 0.000 55.456 55.300 0.259 0.000 0.988 1 M CB 0.000 32.681 32.600 0.134 0.000 1.302 2 S N 4.109 119.932 115.700 0.205 0.000 2.414 2 S HA 0.032 4.624 4.470 0.202 0.000 0.290 2 S C -1.522 173.255 174.600 0.294 0.000 1.160 2 S CA 0.973 59.299 58.200 0.211 0.000 1.069 2 S CB -0.144 63.144 63.200 0.147 0.000 1.012 2 S HN -0.069 8.330 8.310 0.148 0.000 0.510 3 Q N 6.466 126.484 119.800 0.363 0.000 2.342 3 Q HA 0.763 5.592 4.340 0.419 -0.237 0.267 3 Q C -1.349 174.949 176.000 0.496 0.000 1.038 3 Q CA -1.725 54.350 55.803 0.454 0.000 0.832 3 Q CB 3.629 32.679 28.738 0.520 0.000 1.323 3 Q HN 0.217 8.671 8.270 0.306 0.000 0.448 4 I N 4.640 125.503 120.570 0.489 0.000 2.569 4 I HA 0.283 4.749 4.170 0.494 0.000 0.296 4 I C -2.782 173.507 176.117 0.287 0.000 1.028 4 I CA -1.823 59.749 61.300 0.454 0.000 1.082 4 I CB 3.817 42.124 38.000 0.511 0.000 1.264 4 I HN 0.792 9.277 8.210 0.458 0.000 0.429 5 F N 8.370 128.185 119.950 -0.225 0.000 2.420 5 F HA 0.580 5.077 4.527 -0.296 -0.147 0.342 5 F C -2.402 173.164 175.800 -0.390 0.000 1.113 5 F CA -1.480 56.205 58.000 -0.526 0.000 1.059 5 F CB 2.911 41.044 39.000 -1.444 0.000 1.128 5 F HN -0.176 8.123 8.300 -0.001 0.000 0.475 6 V N 6.418 125.951 119.914 -0.636 0.000 2.760 6 V HA 0.968 5.049 4.120 -0.438 -0.224 0.309 6 V C -2.592 173.135 176.094 -0.612 0.000 1.077 6 V CA -2.692 59.238 62.300 -0.616 0.000 0.910 6 V CB 4.142 35.347 31.823 -1.029 0.000 1.008 6 V HN 0.365 7.933 8.190 -1.036 0.000 0.424 7 V N 7.516 127.124 119.914 -0.510 0.000 2.604 7 V HA 0.860 5.105 4.120 -0.243 -0.270 0.305 7 V C -1.415 174.366 176.094 -0.521 0.000 1.043 7 V CA -2.195 59.900 62.300 -0.341 0.000 0.888 7 V CB 3.076 34.809 31.823 -0.150 0.000 0.995 7 V HN 0.999 8.766 8.190 -0.528 0.107 0.429 8 F N 6.591 126.463 119.950 -0.130 0.000 2.449 8 F HA 0.627 5.225 4.527 -0.171 -0.174 0.342 8 F C -0.968 174.773 175.800 -0.098 0.000 1.127 8 F CA -1.472 56.446 58.000 -0.137 0.000 0.975 8 F CB 2.912 41.811 39.000 -0.169 0.000 1.146 8 F HN 0.090 8.500 8.300 0.184 0.000 0.444 9 S N 2.245 117.936 115.700 -0.014 0.000 2.548 9 S HA 0.540 5.014 4.470 0.007 0.000 0.276 9 S C -0.491 174.054 174.600 -0.092 0.000 1.129 9 S CA -2.500 55.679 58.200 -0.035 0.000 0.931 9 S CB 2.108 65.281 63.200 -0.045 0.000 1.068 9 S HN 0.015 8.270 8.310 -0.091 0.000 0.480 10 S N 4.958 120.610 115.700 -0.079 0.000 2.458 10 S HA 0.074 4.448 4.470 -0.160 0.000 0.223 10 S C 0.484 175.034 174.600 -0.084 0.000 1.019 10 S CA 1.111 59.245 58.200 -0.109 0.000 0.937 10 S CB 0.485 63.630 63.200 -0.092 0.000 0.788 10 S HN 0.717 8.999 8.310 -0.047 0.000 0.511 11 D N 3.644 124.015 120.400 -0.050 0.000 2.339 11 D HA 0.318 4.943 4.640 -0.024 0.000 0.241 11 D C -0.824 175.472 176.300 -0.006 0.000 1.183 11 D CA -1.672 52.313 54.000 -0.024 0.000 0.859 11 D CB 0.836 41.631 40.800 -0.009 0.000 1.067 11 D HN -0.720 7.625 8.370 -0.042 0.000 0.484 12 P HA -0.221 4.246 4.420 0.078 0.000 0.219 12 P C 1.209 178.577 177.300 0.114 0.000 1.150 12 P CA 1.984 65.135 63.100 0.085 0.000 0.814 12 P CB 0.414 32.190 31.700 0.127 0.000 0.787 13 E N -3.178 117.064 120.200 0.069 0.000 2.204 13 E HA -0.232 4.161 4.350 0.072 0.000 0.194 13 E C 2.211 178.843 176.600 0.053 0.000 0.989 13 E CA 2.665 59.100 56.400 0.059 0.000 0.824 13 E CB -0.605 29.114 29.700 0.032 0.000 0.756 13 E HN 0.503 8.871 8.360 0.048 0.021 0.477 14 I N -0.831 119.762 120.570 0.038 0.000 2.400 14 I HA -0.309 3.876 4.170 0.024 0.000 0.248 14 I C 1.564 177.701 176.117 0.034 0.000 1.109 14 I CA 2.801 64.116 61.300 0.026 0.000 1.425 14 I CB 0.242 38.247 38.000 0.008 0.000 1.094 14 I HN -0.818 7.280 8.210 0.031 0.130 0.425 15 L N 0.450 121.694 121.223 0.035 0.000 2.013 15 L HA -0.475 3.851 4.340 -0.024 0.000 0.212 15 L C 1.217 178.148 176.870 0.102 0.000 1.073 15 L CA 4.071 58.925 54.840 0.022 0.000 0.753 15 L CB -0.642 41.415 42.059 -0.004 0.000 0.890 15 L HN -0.075 8.172 8.230 0.029 0.000 0.432 16 K N -1.686 118.855 120.400 0.236 0.000 2.063 16 K HA -0.443 4.288 4.320 0.686 0.000 0.208 16 K C 1.931 178.638 176.600 0.178 0.000 1.048 16 K CA 3.602 60.101 56.287 0.354 0.000 0.928 16 K CB -0.335 32.306 32.500 0.236 0.000 0.713 16 K HN 0.050 8.430 8.250 0.217 0.000 0.442 17 E N -1.503 118.754 120.200 0.095 0.000 2.106 17 E HA -0.263 4.114 4.350 0.046 0.000 0.192 17 E C 2.691 179.312 176.600 0.035 0.000 0.984 17 E CA 2.521 58.951 56.400 0.050 0.000 0.806 17 E CB -0.436 29.281 29.700 0.030 0.000 0.750 17 E HN -0.771 7.643 8.360 0.090 0.000 0.458 18 I N 0.067 120.654 120.570 0.027 0.000 2.179 18 I HA -0.538 3.622 4.170 -0.016 0.000 0.242 18 I C 1.872 177.988 176.117 -0.002 0.000 1.088 18 I CA 4.317 65.615 61.300 -0.004 0.000 1.357 18 I CB -0.356 37.630 38.000 -0.024 0.000 1.051 18 I HN -0.192 8.039 8.210 0.035 0.000 0.409 19 V N 0.169 120.103 119.914 0.034 0.000 2.255 19 V HA -0.566 3.554 4.120 -0.001 0.000 0.247 19 V C 1.595 177.725 176.094 0.060 0.000 1.051 19 V CA 5.441 67.773 62.300 0.054 0.000 1.018 19 V CB -0.505 31.415 31.823 0.163 0.000 0.641 19 V HN -0.037 8.187 8.190 0.057 0.000 0.445 20 R N -1.767 118.778 120.500 0.076 0.000 2.091 20 R HA -0.425 3.943 4.340 0.046 0.000 0.238 20 R C 2.173 178.481 176.300 0.014 0.000 1.136 20 R CA 3.537 59.663 56.100 0.043 0.000 0.959 20 R CB -0.885 29.435 30.300 0.032 0.000 0.856 20 R HN -0.206 8.125 8.270 0.102 0.000 0.437 21 E N -0.016 120.186 120.200 0.004 0.000 2.058 21 E HA -0.302 4.040 4.350 -0.013 0.000 0.194 21 E C 2.523 179.108 176.600 -0.024 0.000 0.997 21 E CA 2.734 59.125 56.400 -0.015 0.000 0.801 21 E CB -0.523 29.162 29.700 -0.026 0.000 0.746 21 E HN -0.708 7.658 8.360 0.011 0.000 0.450 22 I N -0.556 119.996 120.570 -0.029 0.000 2.194 22 I HA -0.601 3.545 4.170 -0.041 0.000 0.246 22 I C 1.773 177.879 176.117 -0.019 0.000 1.093 22 I CA 4.427 65.707 61.300 -0.033 0.000 1.355 22 I CB -0.489 37.487 38.000 -0.040 0.000 1.046 22 I HN 0.066 8.259 8.210 -0.028 0.000 0.413 23 K N -1.218 119.178 120.400 -0.007 0.000 2.148 23 K HA -0.129 4.185 4.320 -0.009 0.000 0.204 23 K C 3.404 179.998 176.600 -0.010 0.000 1.050 23 K CA 1.879 58.163 56.287 -0.005 0.000 0.942 23 K CB -0.840 31.665 32.500 0.008 0.000 0.724 23 K HN -0.175 8.004 8.250 0.001 0.072 0.446 24 R N -0.284 120.209 120.500 -0.011 0.000 2.096 24 R HA -0.219 4.114 4.340 -0.012 0.000 0.235 24 R C 1.962 178.250 176.300 -0.020 0.000 1.127 24 R CA 2.112 58.204 56.100 -0.014 0.000 0.968 24 R CB -0.914 29.378 30.300 -0.014 0.000 0.861 24 R HN 0.039 8.206 8.270 -0.009 0.097 0.440 25 Q N -3.728 116.058 119.800 -0.024 0.000 2.444 25 Q HA 0.068 4.389 4.340 -0.032 0.000 0.206 25 Q C 0.575 176.558 176.000 -0.030 0.000 0.948 25 Q CA -0.626 55.158 55.803 -0.030 0.000 0.946 25 Q CB -0.676 28.041 28.738 -0.036 0.000 1.027 25 Q HN -0.368 7.776 8.270 -0.023 0.112 0.513 26 G N -0.505 108.281 108.800 -0.024 0.000 2.198 26 G HA2 -0.441 3.506 3.960 -0.021 0.000 0.257 26 G HA3 -0.441 3.504 3.960 -0.025 0.000 0.257 26 G C -0.943 173.940 174.900 -0.027 0.000 1.042 26 G CA 0.655 45.741 45.100 -0.024 0.000 0.791 26 G HN -0.367 7.703 8.290 -0.021 0.208 0.502 27 V N -1.126 118.774 119.914 -0.023 0.000 2.769 27 V HA 0.070 4.176 4.120 -0.023 0.000 0.312 27 V C -1.672 174.401 176.094 -0.035 0.000 1.058 27 V CA -1.657 60.633 62.300 -0.017 0.000 0.952 27 V CB 2.201 34.036 31.823 0.020 0.000 1.019 27 V HN -0.342 7.835 8.190 -0.021 0.000 0.445 28 R N 3.041 123.502 120.500 -0.064 0.000 2.490 28 R HA 0.044 4.330 4.340 -0.091 0.000 0.278 28 R C -2.151 174.098 176.300 -0.084 0.000 1.069 28 R CA 0.281 56.314 56.100 -0.112 0.000 1.080 28 R CB 1.593 31.742 30.300 -0.252 0.000 1.030 28 R HN -0.260 7.973 8.270 -0.061 0.000 0.491 29 V N 5.050 124.919 119.914 -0.076 0.000 2.443 29 V HA 0.541 4.809 4.120 -0.063 -0.186 0.293 29 V C -2.476 173.585 176.094 -0.055 0.000 1.021 29 V CA -2.117 60.146 62.300 -0.062 0.000 0.848 29 V CB 3.444 35.236 31.823 -0.052 0.000 0.998 29 V HN 0.340 8.485 8.190 -0.074 0.000 0.424 30 V N 10.623 130.509 119.914 -0.047 0.000 2.288 30 V HA 0.360 4.718 4.120 0.003 -0.236 0.266 30 V C -1.444 174.619 176.094 -0.052 0.000 1.048 30 V CA -1.092 61.197 62.300 -0.018 0.000 0.842 30 V CB 0.038 31.873 31.823 0.021 0.000 1.064 30 V HN 0.451 8.500 8.190 -0.052 0.109 0.472 31 L N 8.937 130.120 121.223 -0.066 0.000 2.260 31 L HA 0.481 4.910 4.340 -0.127 -0.166 0.289 31 L C -1.785 175.082 176.870 -0.004 0.000 1.057 31 L CA -1.245 53.537 54.840 -0.098 0.000 0.811 31 L CB 1.317 43.249 42.059 -0.213 0.000 1.184 31 L HN 0.598 8.691 8.230 -0.052 0.106 0.429 32 L N 7.742 128.979 121.223 0.024 0.000 2.315 32 L HA 0.360 4.996 4.340 0.133 -0.217 0.278 32 L C -1.348 175.598 176.870 0.127 0.000 1.088 32 L CA -1.193 53.725 54.840 0.129 0.000 0.899 32 L CB -0.921 41.288 42.059 0.250 0.000 1.277 32 L HN 0.908 9.122 8.230 -0.026 0.000 0.431 33 Y N 7.246 127.561 120.300 0.025 0.000 2.350 33 Y HA 0.008 4.527 4.550 -0.051 0.000 0.340 33 Y C -1.484 174.444 175.900 0.047 0.000 1.006 33 Y CA -0.548 57.550 58.100 -0.003 0.000 1.166 33 Y CB 1.618 40.070 38.460 -0.013 0.000 1.168 33 Y HN 0.840 9.266 8.280 0.243 0.000 0.502 34 S N 7.799 123.340 115.700 -0.265 0.000 2.498 34 S HA 0.676 5.377 4.470 0.082 -0.181 0.317 34 S C -1.323 173.150 174.600 -0.211 0.000 1.090 34 S CA -1.222 56.908 58.200 -0.117 0.000 1.089 34 S CB 2.369 65.469 63.200 -0.167 0.000 0.997 34 S HN 0.685 8.648 8.310 -0.578 0.000 0.470 35 D N 4.187 124.594 120.400 0.011 0.000 2.531 35 D HA 0.351 4.961 4.640 -0.049 0.000 0.244 35 D C -0.090 176.242 176.300 0.054 0.000 1.090 35 D CA -1.612 52.412 54.000 0.041 0.000 0.989 35 D CB 4.002 44.933 40.800 0.219 0.000 1.433 35 D HN 0.479 8.911 8.370 0.103 0.000 0.492 36 Q N -0.759 119.066 119.800 0.041 0.000 2.424 36 Q HA 0.031 4.396 4.340 0.040 0.000 0.204 36 Q C -0.592 175.437 176.000 0.049 0.000 0.933 36 Q CA 0.618 56.444 55.803 0.038 0.000 0.929 36 Q CB 0.270 29.020 28.738 0.020 0.000 1.037 36 Q HN 0.327 8.620 8.270 0.037 0.000 0.511 37 D N -1.173 119.263 120.400 0.061 0.000 2.780 37 D HA 0.161 4.830 4.640 0.048 0.000 0.242 37 D C -0.007 176.333 176.300 0.066 0.000 1.135 37 D CA -0.677 53.356 54.000 0.055 0.000 0.859 37 D CB 2.638 43.465 40.800 0.046 0.000 1.530 37 D HN -0.283 8.431 8.370 0.074 -0.300 0.493 38 E N 4.978 125.211 120.200 0.055 0.000 2.051 38 E HA -0.359 4.032 4.350 0.067 0.000 0.192 38 E C 1.775 178.401 176.600 0.044 0.000 0.991 38 E CA 3.556 59.988 56.400 0.054 0.000 0.799 38 E CB -0.081 29.645 29.700 0.042 0.000 0.748 38 E HN 0.521 8.909 8.360 0.047 0.000 0.449 39 K N -0.363 120.057 120.400 0.034 0.000 2.002 39 K HA -0.302 4.029 4.320 0.018 0.000 0.209 39 K C 2.712 179.327 176.600 0.024 0.000 1.048 39 K CA 3.072 59.373 56.287 0.024 0.000 0.930 39 K CB -0.294 32.218 32.500 0.019 0.000 0.714 39 K HN -0.625 7.732 8.250 0.034 -0.087 0.438 40 R N -1.922 118.600 120.500 0.036 0.000 2.094 40 R HA -0.303 4.055 4.340 0.031 0.000 0.239 40 R C 2.378 178.711 176.300 0.055 0.000 1.137 40 R CA 2.570 58.698 56.100 0.046 0.000 0.943 40 R CB -0.612 29.726 30.300 0.062 0.000 0.850 40 R HN -0.024 8.632 8.270 0.039 -0.363 0.433 41 R N -0.948 119.606 120.500 0.089 0.000 2.112 41 R HA -0.408 4.079 4.340 0.244 0.000 0.242 41 R C 2.230 178.504 176.300 -0.044 0.000 1.137 41 R CA 3.606 59.774 56.100 0.114 0.000 0.944 41 R CB -0.155 30.238 30.300 0.157 0.000 0.857 41 R HN 0.158 8.375 8.270 0.089 0.107 0.435 42 R N -1.571 118.918 120.500 -0.019 0.000 2.073 42 R HA -0.282 4.021 4.340 -0.062 0.000 0.234 42 R C 2.328 178.586 176.300 -0.070 0.000 1.134 42 R CA 2.741 58.814 56.100 -0.046 0.000 0.952 42 R CB -0.586 29.706 30.300 -0.014 0.000 0.850 42 R HN -0.276 8.003 8.270 0.014 0.000 0.433 43 E N -2.181 117.991 120.200 -0.047 0.000 2.204 43 E HA -0.325 3.997 4.350 -0.047 0.000 0.195 43 E C 2.545 179.100 176.600 -0.075 0.000 0.990 43 E CA 2.733 59.105 56.400 -0.048 0.000 0.821 43 E CB -0.417 29.269 29.700 -0.023 0.000 0.750 43 E HN -0.384 7.962 8.360 -0.024 0.000 0.477 44 R N -2.308 118.128 120.500 -0.107 0.000 2.052 44 R HA -0.094 4.206 4.340 -0.066 0.000 0.226 44 R C 2.911 179.081 176.300 -0.218 0.000 1.145 44 R CA 1.892 57.906 56.100 -0.143 0.000 0.952 44 R CB 0.061 30.291 30.300 -0.117 0.000 0.847 44 R HN -0.013 8.073 8.270 -0.099 0.124 0.431 45 L N -2.861 118.116 121.223 -0.411 0.000 2.291 45 L HA -0.101 4.267 4.340 0.046 0.000 0.214 45 L C 1.577 178.444 176.870 -0.005 0.000 1.120 45 L CA 2.914 57.621 54.840 -0.222 0.000 0.799 45 L CB -1.066 40.757 42.059 -0.393 0.000 0.925 45 L HN -0.114 7.815 8.230 -0.501 0.000 0.446 46 E N 0.613 120.771 120.200 -0.069 0.000 2.160 46 E HA -0.430 4.101 4.350 -0.020 -0.193 0.195 46 E C 1.720 178.280 176.600 -0.067 0.000 0.991 46 E CA 3.112 59.485 56.400 -0.046 0.000 0.810 46 E CB -0.277 29.392 29.700 -0.052 0.000 0.742 46 E HN 0.299 8.564 8.360 -0.109 0.029 0.466 47 E N -2.500 117.613 120.200 -0.145 0.000 2.209 47 E HA -0.275 3.958 4.350 -0.195 0.000 0.196 47 E C 1.766 178.157 176.600 -0.349 0.000 0.993 47 E CA 2.362 58.597 56.400 -0.275 0.000 0.819 47 E CB -0.454 29.005 29.700 -0.403 0.000 0.745 47 E HN -0.492 7.771 8.360 -0.141 0.012 0.477 48 F N -2.975 116.935 119.950 -0.067 0.000 2.317 48 F HA -0.042 4.465 4.527 -0.034 0.000 0.293 48 F C 1.595 177.372 175.800 -0.038 0.000 1.085 48 F CA 2.245 60.218 58.000 -0.046 0.000 1.390 48 F CB 0.591 39.564 39.000 -0.044 0.000 1.077 48 F HN -0.449 7.699 8.300 -0.001 0.152 0.517 49 E N -0.137 120.136 120.200 0.121 0.000 2.070 49 E HA -0.416 3.977 4.350 0.071 0.000 0.197 49 E C 2.747 179.364 176.600 0.029 0.000 1.004 49 E CA 2.753 59.189 56.400 0.060 0.000 0.805 49 E CB -0.218 29.499 29.700 0.029 0.000 0.744 49 E HN -0.232 8.126 8.360 0.118 0.073 0.451 50 K N -2.801 117.598 120.400 -0.001 0.000 2.442 50 K HA -0.180 4.135 4.320 -0.009 0.000 0.198 50 K C 1.408 177.998 176.600 -0.016 0.000 1.042 50 K CA 2.198 58.474 56.287 -0.017 0.000 0.958 50 K CB -0.499 31.977 32.500 -0.040 0.000 0.766 50 K HN -0.137 8.104 8.250 -0.014 0.000 0.474 51 Q N -1.658 118.138 119.800 -0.006 0.000 2.246 51 Q HA 0.084 4.417 4.340 -0.012 0.000 0.202 51 Q C -0.761 175.258 176.000 0.031 0.000 0.883 51 Q CA -0.969 54.836 55.803 0.003 0.000 0.952 51 Q CB -0.021 28.713 28.738 -0.006 0.000 1.078 51 Q HN -0.588 7.496 8.270 0.005 0.189 0.493 52 G N 0.347 109.167 108.800 0.033 0.000 2.385 52 G HA2 -0.418 3.558 3.960 0.028 0.000 0.294 52 G HA3 -0.418 3.554 3.960 0.020 0.000 0.294 52 G C -1.509 173.417 174.900 0.044 0.000 1.070 52 G CA 0.741 45.860 45.100 0.031 0.000 1.172 52 G HN -0.331 7.798 8.290 0.028 0.178 0.516 53 V N 0.255 120.209 119.914 0.066 0.000 2.823 53 V HA 0.095 4.238 4.120 0.038 0.000 0.312 53 V C -1.366 174.755 176.094 0.044 0.000 1.072 53 V CA -2.122 60.216 62.300 0.063 0.000 0.937 53 V CB 3.075 34.975 31.823 0.127 0.000 1.013 53 V HN -0.701 7.532 8.190 0.072 0.000 0.430 54 D N 7.215 127.628 120.400 0.023 0.000 2.494 54 D HA 0.112 4.784 4.640 0.054 0.000 0.217 54 D C -1.331 174.986 176.300 0.028 0.000 1.153 54 D CA 0.062 54.087 54.000 0.042 0.000 0.954 54 D CB -0.528 40.311 40.800 0.066 0.000 1.034 54 D HN 0.223 8.595 8.370 0.003 0.000 0.518 55 V N 3.891 123.823 119.914 0.030 0.000 2.383 55 V HA 0.303 4.632 4.120 0.006 -0.206 0.275 55 V C -0.177 175.941 176.094 0.041 0.000 1.036 55 V CA -0.385 61.929 62.300 0.023 0.000 0.889 55 V CB 0.765 32.599 31.823 0.019 0.000 0.985 55 V HN -0.453 7.761 8.190 0.040 0.000 0.459 56 R N 8.872 129.403 120.500 0.052 0.000 2.589 56 R HA 0.370 4.740 4.340 0.050 0.000 0.293 56 R C -0.857 175.508 176.300 0.109 0.000 0.963 56 R CA -2.300 53.836 56.100 0.061 0.000 0.905 56 R CB 2.573 32.895 30.300 0.037 0.000 1.144 56 R HN 0.867 9.064 8.270 0.049 0.102 0.459 57 T N 0.739 115.359 114.554 0.110 0.000 2.806 57 T HA 0.457 5.089 4.350 0.206 -0.159 0.290 57 T C -0.157 174.641 174.700 0.164 0.000 0.966 57 T CA -1.272 60.920 62.100 0.154 0.000 1.060 57 T CB 0.932 69.875 68.868 0.126 0.000 0.927 57 T HN 0.183 8.471 8.240 0.081 0.000 0.485 58 V N -0.796 119.252 119.914 0.224 0.000 2.735 58 V HA 0.778 5.276 4.120 0.197 -0.260 0.310 58 V C -0.657 175.603 176.094 0.277 0.000 1.061 58 V CA -3.291 59.170 62.300 0.268 0.000 0.913 58 V CB 3.252 35.342 31.823 0.445 0.000 1.005 58 V HN 0.406 8.634 8.190 0.241 0.106 0.428 59 E N 2.355 122.691 120.200 0.225 0.000 2.364 59 E HA 0.050 4.528 4.350 0.213 0.000 0.203 59 E C -0.217 176.518 176.600 0.225 0.000 0.888 59 E CA -0.275 56.246 56.400 0.202 0.000 0.989 59 E CB 2.163 31.937 29.700 0.123 0.000 0.985 59 E HN 0.110 8.858 8.360 0.174 -0.283 0.499 60 D N -2.417 118.059 120.400 0.126 0.000 2.566 60 D HA 0.193 4.890 4.640 0.095 0.000 0.254 60 D C -0.361 175.750 176.300 -0.315 0.000 1.090 60 D CA -1.477 52.525 54.000 0.003 0.000 1.034 60 D CB 2.898 43.697 40.800 -0.003 0.000 1.434 60 D HN -0.703 7.729 8.370 0.102 0.000 0.509 61 K N -0.207 119.944 120.400 -0.414 0.000 2.057 61 K HA -0.259 3.265 4.320 -1.325 0.000 0.206 61 K C 2.178 178.611 176.600 -0.278 0.000 1.050 61 K CA 2.897 58.797 56.287 -0.644 0.000 0.935 61 K CB 0.013 32.252 32.500 -0.435 0.000 0.715 61 K HN 0.342 8.459 8.250 -0.221 0.000 0.439 62 E N -2.528 117.581 120.200 -0.152 0.000 2.150 62 E HA -0.250 4.061 4.350 -0.066 0.000 0.193 62 E C 1.816 178.379 176.600 -0.061 0.000 0.985 62 E CA 2.829 59.182 56.400 -0.078 0.000 0.814 62 E CB -0.300 29.369 29.700 -0.051 0.000 0.752 62 E HN -0.210 8.386 8.360 -0.142 -0.321 0.466 63 D N -1.237 119.130 120.400 -0.056 0.000 2.224 63 D HA -0.182 4.639 4.640 -0.017 -0.191 0.205 63 D C 1.620 177.923 176.300 0.005 0.000 0.965 63 D CA 2.655 56.646 54.000 -0.014 0.000 0.852 63 D CB 0.212 41.026 40.800 0.022 0.000 0.947 63 D HN -0.328 7.880 8.370 -0.079 0.114 0.494 64 F N 1.015 120.838 119.950 -0.212 0.000 2.060 64 F HA -0.317 4.189 4.527 -0.034 0.000 0.295 64 F C 0.918 176.672 175.800 -0.077 0.000 1.120 64 F CA 3.083 60.981 58.000 -0.170 0.000 1.205 64 F CB 0.345 39.049 39.000 -0.493 0.000 0.986 64 F HN -0.289 7.849 8.300 -0.068 0.121 0.470 65 R N -2.171 118.186 120.500 -0.239 0.000 2.127 65 R HA -0.491 3.551 4.340 -0.497 0.000 0.238 65 R C 2.001 178.162 176.300 -0.232 0.000 1.134 65 R CA 3.309 59.238 56.100 -0.286 0.000 0.975 65 R CB -0.690 29.561 30.300 -0.082 0.000 0.865 65 R HN -0.320 7.932 8.270 -0.029 0.000 0.447 66 E N -1.938 118.170 120.200 -0.152 0.000 2.106 66 E HA -0.276 4.022 4.350 -0.087 0.000 0.192 66 E C 1.755 178.270 176.600 -0.142 0.000 0.984 66 E CA 2.671 59.005 56.400 -0.109 0.000 0.806 66 E CB -0.723 28.939 29.700 -0.064 0.000 0.750 66 E HN -0.512 7.759 8.360 -0.122 0.016 0.458 67 N N -0.568 118.031 118.700 -0.168 0.000 2.381 67 N HA -0.198 4.467 4.740 -0.124 0.000 0.182 67 N C 2.194 177.540 175.510 -0.273 0.000 1.025 67 N CA 2.780 55.730 53.050 -0.166 0.000 0.888 67 N CB -0.186 38.246 38.487 -0.093 0.000 0.965 67 N HN -0.766 7.517 8.380 -0.162 0.000 0.438 68 I N 0.108 120.439 120.570 -0.399 0.000 2.353 68 I HA -0.454 3.365 4.170 -0.584 0.000 0.248 68 I C 1.165 176.891 176.117 -0.651 0.000 1.119 68 I CA 3.730 64.683 61.300 -0.579 0.000 1.417 68 I CB -0.458 37.161 38.000 -0.636 0.000 1.078 68 I HN -0.605 7.220 8.210 -0.415 0.136 0.421 69 R N -1.176 119.157 120.500 -0.278 0.000 2.127 69 R HA -0.425 4.076 4.340 0.269 0.000 0.238 69 R C 2.419 178.642 176.300 -0.127 0.000 1.134 69 R CA 3.764 59.838 56.100 -0.042 0.000 0.975 69 R CB -0.656 29.657 30.300 0.023 0.000 0.865 69 R HN -0.704 7.347 8.270 -0.218 0.089 0.447 70 E N -0.791 119.295 120.200 -0.190 0.000 2.065 70 E HA -0.308 3.957 4.350 -0.142 0.000 0.201 70 E C 2.274 178.711 176.600 -0.272 0.000 1.016 70 E CA 3.313 59.599 56.400 -0.190 0.000 0.818 70 E CB -0.405 29.196 29.700 -0.165 0.000 0.749 70 E HN -0.693 7.469 8.360 -0.190 0.083 0.453 71 I N -1.313 119.027 120.570 -0.384 0.000 2.127 71 I HA -0.483 3.504 4.170 -0.305 0.000 0.241 71 I C 2.071 178.016 176.117 -0.287 0.000 1.075 71 I CA 3.297 64.354 61.300 -0.406 0.000 1.334 71 I CB -0.531 37.113 38.000 -0.594 0.000 1.040 71 I HN -0.928 6.941 8.210 -0.430 0.084 0.405 72 W N -3.587 117.662 121.300 -0.087 0.000 2.350 72 W HA -0.332 4.311 4.660 -0.029 0.000 0.289 72 W C 1.508 177.977 176.519 -0.083 0.000 1.215 72 W CA 1.531 58.835 57.345 -0.069 0.000 1.236 72 W CB -0.094 29.314 29.460 -0.087 0.000 1.130 72 W HN -0.599 7.112 8.180 -0.782 0.000 0.541 73 E N -3.917 116.321 120.200 0.063 0.000 2.318 73 E HA -0.122 4.248 4.350 0.032 0.000 0.193 73 E C 1.720 178.248 176.600 -0.121 0.000 0.998 73 E CA 1.454 57.846 56.400 -0.014 0.000 0.859 73 E CB 0.292 29.973 29.700 -0.032 0.000 0.812 73 E HN -0.618 7.623 8.360 0.001 0.119 0.492 74 R N -2.534 117.791 120.500 -0.292 0.000 2.074 74 R HA -0.004 4.102 4.340 -0.390 0.000 0.218 74 R C 1.190 177.184 176.300 -0.510 0.000 1.137 74 R CA 0.621 56.362 56.100 -0.599 0.000 0.998 74 R CB 1.526 31.091 30.300 -1.225 0.000 0.895 74 R HN -0.357 7.588 8.270 -0.290 0.151 0.442 75 Y N -2.458 117.872 120.300 0.049 0.000 2.686 75 Y HA 0.424 5.010 4.550 0.061 0.000 0.331 75 Y C -1.260 174.712 175.900 0.120 0.000 0.996 75 Y CA -3.490 54.652 58.100 0.069 0.000 1.293 75 Y CB -0.460 38.032 38.460 0.053 0.000 1.092 75 Y HN -0.018 8.091 8.280 -0.284 0.000 0.524 76 P HA -0.105 4.447 4.420 0.220 0.000 0.229 76 P C 0.251 177.666 177.300 0.192 0.000 1.160 76 P CA 1.062 64.278 63.100 0.193 0.000 0.777 76 P CB 0.299 32.075 31.700 0.128 0.000 0.814 77 Q N -3.191 116.724 119.800 0.191 0.000 2.170 77 Q HA -0.207 4.210 4.340 0.127 0.000 0.203 77 Q C 0.485 176.594 176.000 0.181 0.000 0.976 77 Q CA 0.973 56.869 55.803 0.155 0.000 0.858 77 Q CB -0.539 28.273 28.738 0.123 0.000 0.907 77 Q HN 0.140 8.498 8.270 0.211 0.038 0.433 78 L N -5.650 115.717 121.223 0.239 0.000 4.625 78 L HA -0.288 4.239 4.340 0.311 0.000 0.428 78 L C -0.452 176.582 176.870 0.274 0.000 1.129 78 L CA 0.194 55.206 54.840 0.286 0.000 0.978 78 L CB -1.533 40.720 42.059 0.323 0.000 2.043 78 L HN -0.624 7.741 8.230 0.269 0.026 0.847 79 D N -0.328 120.177 120.400 0.175 0.000 2.652 79 D HA -0.048 4.718 4.640 0.209 0.000 0.247 79 D C -1.056 175.318 176.300 0.123 0.000 1.232 79 D CA 0.814 54.902 54.000 0.146 0.000 0.863 79 D CB -1.363 39.464 40.800 0.045 0.000 1.023 79 D HN 0.418 8.789 8.370 0.140 0.083 0.474 80 V N -7.211 112.798 119.914 0.159 0.000 2.604 80 V HA 0.714 5.015 4.120 -0.009 -0.186 0.305 80 V C -1.838 174.303 176.094 0.078 0.000 1.043 80 V CA -2.887 59.444 62.300 0.052 0.000 0.888 80 V CB 3.148 34.954 31.823 -0.028 0.000 0.995 80 V HN -0.549 7.653 8.190 0.239 0.131 0.429 81 V N 5.156 125.071 119.914 0.003 0.000 2.333 81 V HA 0.239 4.466 4.120 -0.080 -0.156 0.274 81 V C -0.208 175.849 176.094 -0.062 0.000 1.028 81 V CA -1.307 60.956 62.300 -0.061 0.000 0.851 81 V CB 0.800 32.546 31.823 -0.128 0.000 1.000 81 V HN 0.649 8.833 8.190 -0.009 0.000 0.456 82 V N 8.971 128.839 119.914 -0.077 0.000 2.465 82 V HA 0.292 4.563 4.120 -0.086 -0.203 0.279 82 V C -0.944 175.007 176.094 -0.239 0.000 1.045 82 V CA -0.865 61.360 62.300 -0.125 0.000 0.938 82 V CB 0.304 32.076 31.823 -0.085 0.000 0.986 82 V HN 0.728 8.878 8.190 -0.066 0.000 0.467 83 I N 7.017 127.454 120.570 -0.222 0.000 2.498 83 I HA 0.482 4.602 4.170 -0.378 -0.177 0.290 83 I C -1.430 174.516 176.117 -0.286 0.000 1.032 83 I CA -1.256 59.872 61.300 -0.287 0.000 1.073 83 I CB 3.114 40.983 38.000 -0.218 0.000 1.251 83 I HN 0.741 8.750 8.210 -0.161 0.105 0.426 84 V N 6.059 125.720 119.914 -0.422 0.000 2.540 84 V HA 0.535 4.738 4.120 -0.159 -0.179 0.302 84 V C 0.453 176.361 176.094 -0.309 0.000 1.035 84 V CA -1.832 60.281 62.300 -0.313 0.000 0.873 84 V CB 2.609 34.215 31.823 -0.361 0.000 0.992 84 V HN 0.961 8.807 8.190 -0.574 0.000 0.428 85 T N 5.960 120.312 114.554 -0.336 0.000 3.781 85 T HA 0.091 4.397 4.350 -0.313 -0.144 0.286 85 T C -0.359 174.067 174.700 -0.457 0.000 1.277 85 T CA -0.279 61.581 62.100 -0.400 0.000 1.136 85 T CB -1.035 67.478 68.868 -0.592 0.000 1.202 85 T HN 0.057 8.115 8.240 -0.304 0.000 0.884 86 T N 2.562 116.900 114.554 -0.361 0.000 2.717 86 T HA 0.061 4.184 4.350 -0.378 0.000 0.315 86 T C -2.508 172.058 174.700 -0.223 0.000 1.746 86 T CA -0.449 61.403 62.100 -0.414 0.000 1.001 86 T CB 1.759 70.122 68.868 -0.841 0.000 1.673 86 T HN -0.238 7.809 8.240 -0.248 0.043 0.498 87 D N -1.854 118.395 120.400 -0.252 0.000 2.527 87 D HA 0.066 4.610 4.640 -0.160 0.000 0.224 87 D C -1.067 175.054 176.300 -0.298 0.000 1.217 87 D CA -0.585 53.291 54.000 -0.206 0.000 0.819 87 D CB 0.812 41.538 40.800 -0.124 0.000 1.061 87 D HN 0.110 8.299 8.370 -0.302 0.000 0.515 88 D N 2.603 122.806 120.400 -0.328 0.000 2.424 88 D HA 0.035 4.571 4.640 -0.174 0.000 0.244 88 D C 0.880 177.021 176.300 -0.264 0.000 1.134 88 D CA 1.458 55.322 54.000 -0.226 0.000 0.881 88 D CB 0.920 41.645 40.800 -0.125 0.000 1.191 88 D HN -0.349 7.775 8.370 -0.410 0.000 0.445 89 K N 4.022 124.305 120.400 -0.196 0.000 2.211 89 K HA -0.330 3.687 4.320 -0.504 0.000 0.203 89 K C 1.510 178.032 176.600 -0.130 0.000 1.050 89 K CA 3.405 59.560 56.287 -0.218 0.000 0.945 89 K CB -0.215 32.316 32.500 0.051 0.000 0.732 89 K HN 0.476 8.655 8.250 -0.119 0.000 0.451 90 E N -0.678 119.528 120.200 0.010 0.000 2.038 90 E HA -0.351 4.027 4.350 0.046 0.000 0.195 90 E C 2.026 178.603 176.600 -0.038 0.000 1.000 90 E CA 3.295 59.715 56.400 0.033 0.000 0.803 90 E CB -0.332 29.410 29.700 0.069 0.000 0.750 90 E HN 0.398 8.765 8.360 0.042 0.018 0.448 91 W N -3.297 117.808 121.300 -0.325 0.000 2.363 91 W HA -0.176 4.218 4.660 -0.443 0.000 0.296 91 W C 2.357 178.639 176.519 -0.394 0.000 1.212 91 W CA 2.710 59.757 57.345 -0.497 0.000 1.260 91 W CB -0.555 28.504 29.460 -0.668 0.000 1.131 91 W HN -0.241 8.186 8.180 0.411 0.000 0.530 92 I N -1.410 118.788 120.570 -0.620 0.000 2.286 92 I HA -0.652 2.783 4.170 -1.226 0.000 0.248 92 I C 1.761 177.631 176.117 -0.411 0.000 1.115 92 I CA 3.962 64.690 61.300 -0.954 0.000 1.392 92 I CB -0.412 36.767 38.000 -1.368 0.000 1.065 92 I HN -0.433 7.412 8.210 -0.609 0.000 0.418 93 K N 0.435 120.656 120.400 -0.297 0.000 1.985 93 K HA -0.412 3.919 4.320 0.018 0.000 0.210 93 K C 1.952 178.651 176.600 0.166 0.000 1.047 93 K CA 3.953 60.250 56.287 0.016 0.000 0.932 93 K CB -0.202 32.407 32.500 0.182 0.000 0.716 93 K HN -0.128 7.824 8.250 -0.312 0.110 0.439 94 D N -0.637 119.890 120.400 0.211 0.000 2.158 94 D HA -0.285 4.646 4.640 0.160 -0.196 0.197 94 D C 2.377 178.864 176.300 0.312 0.000 0.995 94 D CA 4.180 58.334 54.000 0.256 0.000 0.846 94 D CB -0.347 40.641 40.800 0.313 0.000 0.941 94 D HN -0.312 8.152 8.370 0.156 0.000 0.456 95 F N -0.499 119.673 119.950 0.370 0.000 2.134 95 F HA -0.358 4.285 4.527 0.193 0.000 0.299 95 F C 1.131 177.082 175.800 0.252 0.000 1.097 95 F CA 4.048 62.236 58.000 0.313 0.000 1.264 95 F CB 0.292 39.587 39.000 0.491 0.000 1.001 95 F HN -0.832 7.918 8.300 0.767 0.011 0.479 96 I N -0.920 119.895 120.570 0.409 0.000 2.202 96 I HA -0.696 3.676 4.170 0.337 0.000 0.242 96 I C 1.679 177.888 176.117 0.155 0.000 1.091 96 I CA 3.899 65.368 61.300 0.282 0.000 1.368 96 I CB -0.516 37.630 38.000 0.242 0.000 1.058 96 I HN -0.556 7.809 8.210 0.400 0.084 0.410 97 E N 0.133 120.413 120.200 0.133 0.000 2.023 97 E HA -0.489 3.899 4.350 0.062 0.000 0.196 97 E C 2.601 179.209 176.600 0.015 0.000 1.003 97 E CA 3.601 60.043 56.400 0.070 0.000 0.809 97 E CB -0.365 29.378 29.700 0.071 0.000 0.755 97 E HN -0.272 8.190 8.360 0.169 0.000 0.449 98 E N -1.757 118.454 120.200 0.017 0.000 2.097 98 E HA -0.328 4.004 4.350 -0.031 0.000 0.196 98 E C 2.655 179.170 176.600 -0.143 0.000 1.000 98 E CA 2.704 59.099 56.400 -0.009 0.000 0.804 98 E CB -0.598 29.153 29.700 0.085 0.000 0.740 98 E HN -0.423 7.966 8.360 0.047 0.000 0.454 99 A N -0.128 122.629 122.820 -0.106 0.000 1.877 99 A HA -0.280 3.588 4.320 -0.754 0.000 0.216 99 A C 2.067 179.487 177.584 -0.272 0.000 1.186 99 A CA 3.130 54.999 52.037 -0.280 0.000 0.620 99 A CB -0.707 18.307 19.000 0.023 0.000 0.822 99 A HN -0.279 7.858 8.150 -0.010 0.007 0.443 100 K N -2.013 118.319 120.400 -0.113 0.000 2.103 100 K HA -0.307 3.964 4.320 -0.082 0.000 0.207 100 K C 3.356 179.876 176.600 -0.134 0.000 1.048 100 K CA 3.152 59.386 56.287 -0.089 0.000 0.930 100 K CB -0.278 32.206 32.500 -0.026 0.000 0.716 100 K HN -0.128 8.095 8.250 -0.044 0.000 0.444 101 E N -1.189 118.917 120.200 -0.156 0.000 2.268 101 E HA -0.147 4.134 4.350 -0.114 0.000 0.195 101 E C 1.401 177.864 176.600 -0.228 0.000 0.995 101 E CA 1.945 58.251 56.400 -0.158 0.000 0.836 101 E CB -0.658 28.965 29.700 -0.129 0.000 0.763 101 E HN -0.434 7.830 8.360 -0.144 0.010 0.491 102 R N -3.605 116.670 120.500 -0.376 0.000 2.334 102 R HA 0.149 4.298 4.340 -0.319 0.000 0.216 102 R C 0.350 176.463 176.300 -0.311 0.000 0.905 102 R CA -1.455 54.382 56.100 -0.438 0.000 1.064 102 R CB 0.102 29.885 30.300 -0.862 0.000 1.046 102 R HN -0.635 7.225 8.270 -0.438 0.147 0.508 103 G N 0.191 108.851 108.800 -0.233 0.000 2.221 103 G HA2 -0.297 3.596 3.960 -0.112 0.000 0.265 103 G HA3 -0.297 3.593 3.960 -0.116 0.000 0.265 103 G C -0.053 174.771 174.900 -0.126 0.000 1.041 103 G CA 0.573 45.588 45.100 -0.143 0.000 0.807 103 G HN -0.342 7.603 8.290 -0.232 0.206 0.502 104 V N -4.740 115.069 119.914 -0.176 0.000 2.732 104 V HA 0.258 4.363 4.120 -0.025 0.000 0.310 104 V C -0.916 175.190 176.094 0.021 0.000 1.053 104 V CA -2.265 59.986 62.300 -0.082 0.000 0.957 104 V CB 1.859 33.588 31.823 -0.156 0.000 1.018 104 V HN -0.667 7.343 8.190 -0.266 0.020 0.452 105 E N 4.745 125.011 120.200 0.109 0.000 2.283 105 E HA 0.206 4.665 4.350 0.099 -0.049 0.278 105 E C -1.216 175.546 176.600 0.271 0.000 1.027 105 E CA -0.588 55.901 56.400 0.150 0.000 0.843 105 E CB 1.407 31.179 29.700 0.119 0.000 1.062 105 E HN 0.293 8.732 8.360 0.131 0.000 0.401 106 V N 3.285 123.366 119.914 0.279 0.000 2.444 106 V HA 0.432 4.971 4.120 0.405 -0.176 0.294 106 V C -1.551 174.745 176.094 0.337 0.000 1.022 106 V CA -0.942 61.574 62.300 0.360 0.000 0.850 106 V CB 2.658 34.748 31.823 0.446 0.000 0.992 106 V HN 0.066 8.293 8.190 0.217 0.094 0.426 107 F N 9.514 129.511 119.950 0.079 0.000 2.313 107 F HA 0.314 4.862 4.527 0.035 0.000 0.369 107 F C -2.328 173.277 175.800 -0.325 0.000 1.109 107 F CA -3.413 54.555 58.000 -0.053 0.000 1.132 107 F CB 1.115 40.127 39.000 0.020 0.000 1.291 107 F HN 0.573 9.079 8.300 0.343 0.000 0.496 108 V N 9.134 128.986 119.914 -0.103 0.000 2.406 108 V HA 0.247 4.288 4.120 -0.396 -0.158 0.272 108 V C -1.399 174.457 176.094 -0.397 0.000 1.043 108 V CA -0.886 61.269 62.300 -0.242 0.000 0.915 108 V CB 0.292 32.151 31.823 0.061 0.000 0.988 108 V HN 0.796 9.010 8.190 0.211 0.102 0.466 109 V N 8.145 127.728 119.914 -0.551 0.000 2.376 109 V HA 0.498 4.568 4.120 -0.424 -0.204 0.287 109 V C -1.315 174.704 176.094 -0.125 0.000 1.015 109 V CA -1.155 60.880 62.300 -0.441 0.000 0.834 109 V CB 1.249 32.735 31.823 -0.562 0.000 1.001 109 V HN 0.714 8.530 8.190 -0.623 0.000 0.428 110 Y N 4.565 124.816 120.300 -0.081 0.000 2.499 110 Y HA 0.784 5.479 4.550 0.001 -0.144 0.347 110 Y C -2.461 173.422 175.900 -0.028 0.000 0.987 110 Y CA -3.592 54.497 58.100 -0.019 0.000 1.044 110 Y CB 3.263 41.716 38.460 -0.011 0.000 1.245 110 Y HN 0.619 8.533 8.280 -0.609 0.000 0.461 111 N N 2.437 121.220 118.700 0.138 0.000 2.419 111 N HA 0.524 5.498 4.740 -0.002 -0.235 0.277 111 N C -0.950 174.625 175.510 0.108 0.000 1.006 111 N CA -1.012 52.075 53.050 0.061 0.000 0.923 111 N CB 2.354 40.854 38.487 0.023 0.000 1.140 111 N HN -0.132 8.349 8.380 0.169 0.000 0.488 112 N N 5.683 124.438 118.700 0.091 0.000 2.554 112 N HA 0.146 4.917 4.740 0.051 0.000 0.271 112 N C -1.544 173.999 175.510 0.055 0.000 1.081 112 N CA -0.044 53.056 53.050 0.083 0.000 0.994 112 N CB 2.623 41.187 38.487 0.129 0.000 1.641 112 N HN 0.333 8.743 8.380 0.051 0.000 0.511 113 K N 5.099 125.519 120.400 0.033 0.000 2.057 113 K HA -0.245 4.086 4.320 0.019 0.000 0.207 113 K C -0.469 176.148 176.600 0.029 0.000 1.049 113 K CA 1.979 58.280 56.287 0.023 0.000 0.931 113 K CB 0.398 32.907 32.500 0.015 0.000 0.714 113 K HN 0.422 8.688 8.250 0.027 0.000 0.440 114 D N -2.579 117.840 120.400 0.033 0.000 2.441 114 D HA -0.136 4.521 4.640 0.028 0.000 0.243 114 D C -0.482 175.847 176.300 0.050 0.000 1.257 114 D CA 0.022 54.042 54.000 0.034 0.000 1.027 114 D CB -1.164 39.653 40.800 0.028 0.000 1.084 114 D HN -0.253 8.136 8.370 0.031 0.000 0.514 115 D N 2.476 122.903 120.400 0.045 0.000 2.312 115 D HA -0.311 4.370 4.640 0.069 0.000 0.211 115 D C 0.551 176.885 176.300 0.057 0.000 0.964 115 D CA 2.136 56.167 54.000 0.053 0.000 0.877 115 D CB 0.613 41.436 40.800 0.038 0.000 0.924 115 D HN -0.315 8.076 8.370 0.035 0.000 0.515 116 D N -0.488 119.939 120.400 0.045 0.000 2.092 116 D HA -0.325 4.338 4.640 0.038 0.000 0.193 116 D C 2.206 178.535 176.300 0.048 0.000 0.994 116 D CA 4.226 58.250 54.000 0.040 0.000 0.828 116 D CB -0.317 40.501 40.800 0.029 0.000 0.963 116 D HN 0.391 8.742 8.370 0.039 0.042 0.450 117 R N -2.280 118.251 120.500 0.051 0.000 2.237 117 R HA -0.227 4.139 4.340 0.043 0.000 0.219 117 R C 2.246 178.602 176.300 0.092 0.000 1.080 117 R CA 2.387 58.520 56.100 0.055 0.000 0.995 117 R CB -0.297 30.029 30.300 0.043 0.000 0.875 117 R HN -0.170 8.128 8.270 0.046 0.000 0.462 118 R N -0.638 119.935 120.500 0.121 0.000 2.092 118 R HA -0.209 4.292 4.340 0.270 0.000 0.231 118 R C 2.317 178.709 176.300 0.154 0.000 1.119 118 R CA 2.539 58.752 56.100 0.189 0.000 0.970 118 R CB -1.063 29.339 30.300 0.169 0.000 0.864 118 R HN -0.567 7.622 8.270 0.100 0.141 0.440 119 K N -1.109 119.350 120.400 0.098 0.000 2.032 119 K HA -0.308 4.063 4.320 0.084 0.000 0.209 119 K C 2.283 178.923 176.600 0.066 0.000 1.048 119 K CA 2.924 59.257 56.287 0.077 0.000 0.927 119 K CB -0.994 31.538 32.500 0.053 0.000 0.712 119 K HN -0.218 7.963 8.250 0.084 0.120 0.441 120 E N -1.825 118.405 120.200 0.051 0.000 2.106 120 E HA -0.264 4.088 4.350 0.004 0.000 0.192 120 E C 2.221 178.829 176.600 0.014 0.000 0.984 120 E CA 2.608 59.018 56.400 0.017 0.000 0.806 120 E CB -0.723 28.978 29.700 0.001 0.000 0.750 120 E HN -0.644 7.748 8.360 0.053 0.000 0.458 121 A N -0.293 122.580 122.820 0.088 0.000 1.908 121 A HA -0.360 4.001 4.320 0.068 0.000 0.218 121 A C 2.391 180.130 177.584 0.258 0.000 1.181 121 A CA 2.979 55.131 52.037 0.192 0.000 0.627 121 A CB -1.066 18.119 19.000 0.309 0.000 0.818 121 A HN -0.297 7.853 8.150 0.106 0.063 0.445 122 Q N -1.590 118.341 119.800 0.219 0.000 2.020 122 Q HA -0.455 4.045 4.340 0.267 0.000 0.202 122 Q C 2.426 178.488 176.000 0.103 0.000 0.982 122 Q CA 3.394 59.312 55.803 0.191 0.000 0.838 122 Q CB -0.140 28.685 28.738 0.145 0.000 0.899 122 Q HN 0.271 8.556 8.270 0.195 0.102 0.423 123 Q N -2.034 117.792 119.800 0.044 0.000 2.226 123 Q HA -0.337 4.008 4.340 0.008 0.000 0.204 123 Q C 1.459 177.424 176.000 -0.058 0.000 0.975 123 Q CA 2.692 58.494 55.803 -0.003 0.000 0.866 123 Q CB -0.144 28.587 28.738 -0.012 0.000 0.915 123 Q HN -0.394 7.906 8.270 0.051 0.000 0.440 124 E N -2.249 117.867 120.200 -0.139 0.000 2.051 124 E HA -0.090 4.102 4.350 -0.263 0.000 0.189 124 E C 1.018 177.401 176.600 -0.361 0.000 0.979 124 E CA 2.323 58.510 56.400 -0.354 0.000 0.803 124 E CB 0.233 29.533 29.700 -0.667 0.000 0.761 124 E HN -0.260 7.903 8.360 -0.097 0.138 0.451 125 F N -5.341 114.626 119.950 0.029 0.000 2.582 125 F HA 0.040 4.586 4.527 0.031 0.000 0.290 125 F C 0.517 176.348 175.800 0.053 0.000 1.115 125 F CA 0.773 58.796 58.000 0.039 0.000 1.445 125 F CB 0.847 39.871 39.000 0.040 0.000 1.126 125 F HN -0.382 7.915 8.300 -0.005 0.000 0.574 126 R N 1.712 122.333 120.500 0.202 0.000 2.507 126 R HA -0.098 4.462 4.340 0.160 -0.123 0.341 126 R C -0.030 176.319 176.300 0.081 0.000 0.960 126 R CA 0.185 56.365 56.100 0.132 0.000 1.032 126 R CB -1.536 28.812 30.300 0.080 0.000 0.933 126 R HN -0.360 8.016 8.270 0.176 0.000 0.418 127 S N 5.674 121.426 115.700 0.086 0.000 2.713 127 S HA 0.147 4.640 4.470 0.039 0.000 0.296 127 S C -0.442 174.170 174.600 0.020 0.000 1.114 127 S CA -0.828 57.404 58.200 0.053 0.000 0.997 127 S CB 1.678 64.921 63.200 0.072 0.000 1.249 127 S HN -0.001 8.376 8.310 0.111 0.000 0.534 128 D N 0.701 121.103 120.400 0.004 0.000 2.095 128 D HA -0.149 4.472 4.640 -0.031 0.000 0.192 128 D C 2.046 178.322 176.300 -0.040 0.000 0.990 128 D CA 3.149 57.136 54.000 -0.023 0.000 0.836 128 D CB 0.029 40.814 40.800 -0.026 0.000 0.979 128 D HN 0.281 8.656 8.370 0.010 0.000 0.447 129 G N -2.991 105.794 108.800 -0.025 0.000 2.838 129 G HA2 -0.039 3.861 3.960 -0.101 0.000 0.210 129 G HA3 -0.039 3.903 3.960 -0.031 0.000 0.210 129 G C -0.857 174.067 174.900 0.041 0.000 1.153 129 G CA -0.257 44.822 45.100 -0.035 0.000 0.778 129 G HN 0.136 8.421 8.290 -0.009 0.000 0.539 130 V N 1.791 121.751 119.914 0.076 0.000 2.368 130 V HA 0.039 4.500 4.120 0.185 -0.230 0.266 130 V C -1.432 174.747 176.094 0.141 0.000 1.045 130 V CA -0.567 61.819 62.300 0.145 0.000 0.899 130 V CB 0.628 32.552 31.823 0.168 0.000 1.006 130 V HN -0.650 7.529 8.190 0.056 0.044 0.470 131 D N 7.865 128.382 120.400 0.194 0.000 2.253 131 D HA 0.236 4.929 4.640 0.088 0.000 0.249 131 D C -1.654 174.839 176.300 0.321 0.000 1.049 131 D CA -1.796 52.328 54.000 0.206 0.000 0.929 131 D CB 3.374 44.288 40.800 0.189 0.000 1.176 131 D HN 0.707 9.115 8.370 0.244 0.108 0.437 132 V N 2.870 122.958 119.914 0.292 0.000 2.444 132 V HA 0.151 4.540 4.120 0.269 -0.108 0.294 132 V C -2.045 174.258 176.094 0.348 0.000 1.022 132 V CA -0.956 61.520 62.300 0.293 0.000 0.850 132 V CB 2.152 34.136 31.823 0.268 0.000 0.992 132 V HN 0.156 8.456 8.190 0.183 0.000 0.426 133 R N 6.884 127.471 120.500 0.145 0.000 2.480 133 R HA 0.454 4.870 4.340 0.125 0.000 0.306 133 R C -1.772 174.292 176.300 -0.394 0.000 0.958 133 R CA -2.478 53.615 56.100 -0.012 0.000 0.861 133 R CB 3.800 34.071 30.300 -0.048 0.000 1.171 133 R HN 0.894 9.182 8.270 0.032 0.000 0.445 134 T N 2.172 116.536 114.554 -0.317 0.000 2.807 134 T HA 0.764 4.770 4.350 -0.828 -0.153 0.279 134 T C -0.795 173.775 174.700 -0.216 0.000 0.993 134 T CA -2.325 59.511 62.100 -0.440 0.000 0.970 134 T CB 1.590 70.297 68.868 -0.268 0.000 0.950 134 T HN 0.141 8.298 8.240 -0.138 0.000 0.441 135 V N -0.287 119.510 119.914 -0.195 0.000 3.040 135 V HA 0.524 4.607 4.120 -0.063 0.000 0.312 135 V C -1.771 174.295 176.094 -0.045 0.000 1.115 135 V CA -2.260 59.987 62.300 -0.088 0.000 0.998 135 V CB 3.635 35.415 31.823 -0.071 0.000 1.042 135 V HN 0.091 8.121 8.190 -0.267 0.000 0.433 136 S N 1.382 117.070 115.700 -0.019 0.000 2.663 136 S HA 0.231 4.831 4.470 0.002 -0.128 0.243 136 S C -1.046 173.554 174.600 -0.001 0.000 1.009 136 S CA -0.248 57.950 58.200 -0.003 0.000 0.988 136 S CB 0.200 63.402 63.200 0.003 0.000 0.896 136 S HN 0.405 8.704 8.310 -0.018 0.000 0.502 137 D N -0.363 120.034 120.400 -0.005 0.000 2.583 137 D HA 0.100 4.740 4.640 0.000 0.000 0.248 137 D C -0.771 175.527 176.300 -0.003 0.000 1.209 137 D CA -1.029 52.970 54.000 -0.002 0.000 0.848 137 D CB 2.264 43.065 40.800 0.000 0.000 1.431 137 D HN -0.663 7.633 8.370 -0.012 0.066 0.436 138 K N 1.003 121.403 120.400 -0.000 0.000 1.984 138 K HA -0.287 4.032 4.320 -0.000 0.000 0.209 138 K C 1.426 178.026 176.600 0.000 0.000 1.046 138 K CA 3.437 59.725 56.287 0.001 0.000 0.934 138 K CB 0.257 32.760 32.500 0.004 0.000 0.717 138 K HN 0.236 8.486 8.250 0.001 0.000 0.438 139 E N -1.040 119.161 120.200 0.002 0.000 2.150 139 E HA -0.287 4.063 4.350 0.001 0.000 0.193 139 E C 2.241 178.843 176.600 0.004 0.000 0.985 139 E CA 3.104 59.505 56.400 0.002 0.000 0.814 139 E CB -0.129 29.573 29.700 0.004 0.000 0.752 139 E HN -0.327 8.246 8.360 0.002 -0.212 0.466 140 E N -1.476 118.726 120.200 0.003 0.000 2.118 140 E HA -0.319 4.037 4.350 0.010 0.000 0.195 140 E C 2.492 179.092 176.600 0.002 0.000 0.992 140 E CA 2.664 59.066 56.400 0.003 0.000 0.804 140 E CB -0.466 29.233 29.700 -0.003 0.000 0.741 140 E HN -0.581 7.987 8.360 0.002 -0.207 0.458 141 L N -0.972 120.248 121.223 -0.004 0.000 2.095 141 L HA -0.172 4.163 4.340 -0.009 0.000 0.204 141 L C 1.751 178.628 176.870 0.013 0.000 1.080 141 L CA 2.412 57.251 54.840 -0.002 0.000 0.759 141 L CB 0.177 42.230 42.059 -0.010 0.000 0.914 141 L HN -0.648 7.457 8.230 -0.005 0.122 0.439 142 I N -0.850 119.720 120.570 0.000 0.000 2.194 142 I HA -0.590 3.564 4.170 -0.027 0.000 0.246 142 I C 2.178 178.288 176.117 -0.011 0.000 1.093 142 I CA 2.933 64.226 61.300 -0.013 0.000 1.355 142 I CB -1.702 36.292 38.000 -0.010 0.000 1.046 142 I HN -0.008 8.133 8.210 -0.001 0.068 0.413 143 E N -0.986 119.220 120.200 0.010 0.000 2.049 143 E HA -0.441 3.917 4.350 0.013 0.000 0.198 143 E C 2.638 179.269 176.600 0.051 0.000 1.007 143 E CA 3.933 60.348 56.400 0.025 0.000 0.809 143 E CB -0.898 28.824 29.700 0.036 0.000 0.749 143 E HN 0.041 8.408 8.360 0.011 0.000 0.450 144 Q N -2.248 117.606 119.800 0.090 0.000 2.096 144 Q HA -0.231 4.270 4.340 0.269 0.000 0.204 144 Q C 2.876 178.939 176.000 0.104 0.000 0.982 144 Q CA 2.727 58.657 55.803 0.212 0.000 0.850 144 Q CB -0.811 28.067 28.738 0.233 0.000 0.901 144 Q HN -0.431 7.880 8.270 0.070 0.000 0.422 145 V N 0.202 120.036 119.914 -0.134 0.000 2.295 145 V HA -0.511 2.736 4.120 -1.455 0.000 0.246 145 V C 1.937 177.885 176.094 -0.243 0.000 1.049 145 V CA 4.246 66.218 62.300 -0.547 0.000 1.024 145 V CB -0.624 30.986 31.823 -0.355 0.000 0.648 145 V HN -0.417 7.682 8.190 -0.028 0.074 0.447 146 R N -1.081 119.357 120.500 -0.102 0.000 2.073 146 R HA -0.439 3.862 4.340 -0.065 0.000 0.234 146 R C 2.743 179.021 176.300 -0.037 0.000 1.134 146 R CA 4.006 60.072 56.100 -0.057 0.000 0.952 146 R CB -0.315 29.963 30.300 -0.036 0.000 0.850 146 R HN 0.013 8.234 8.270 -0.081 0.000 0.433 147 R N -1.951 118.551 120.500 0.003 0.000 2.159 147 R HA -0.343 3.964 4.340 -0.054 0.000 0.237 147 R C 2.448 178.766 176.300 0.029 0.000 1.131 147 R CA 3.022 59.126 56.100 0.008 0.000 0.982 147 R CB -0.463 29.881 30.300 0.074 0.000 0.868 147 R HN 0.098 8.379 8.270 0.019 0.000 0.453 148 F N 1.724 121.638 119.950 -0.060 0.000 2.051 148 F HA -0.405 4.188 4.527 0.110 0.000 0.296 148 F C 1.177 176.929 175.800 -0.080 0.000 1.122 148 F CA 3.366 61.346 58.000 -0.034 0.000 1.201 148 F CB -0.091 38.749 39.000 -0.266 0.000 0.978 148 F HN -0.309 7.963 8.300 0.149 0.118 0.472 149 V N -1.406 118.347 119.914 -0.267 0.000 2.392 149 V HA -0.573 3.223 4.120 -0.541 0.000 0.249 149 V C 2.377 178.308 176.094 -0.272 0.000 1.059 149 V CA 4.115 66.216 62.300 -0.331 0.000 1.051 149 V CB -1.093 30.651 31.823 -0.131 0.000 0.658 149 V HN -0.505 7.676 8.190 -0.015 0.000 0.455 150 R N -2.744 117.635 120.500 -0.200 0.000 2.148 150 R HA -0.261 3.997 4.340 -0.137 0.000 0.223 150 R C 1.734 177.902 176.300 -0.219 0.000 1.088 150 R CA 3.447 59.442 56.100 -0.174 0.000 0.985 150 R CB -0.387 29.823 30.300 -0.150 0.000 0.880 150 R HN -0.257 7.824 8.270 -0.161 0.092 0.451 151 K N -0.387 119.837 120.400 -0.294 0.000 2.067 151 K HA -0.023 4.103 4.320 -0.322 0.000 0.203 151 K C 2.138 178.629 176.600 -0.181 0.000 1.048 151 K CA 2.625 58.736 56.287 -0.294 0.000 0.954 151 K CB 0.517 32.828 32.500 -0.316 0.000 0.737 151 K HN -0.496 7.441 8.250 -0.287 0.141 0.444 152 V N -5.044 114.666 119.914 -0.340 0.000 2.719 152 V HA 0.204 4.417 4.120 -0.200 -0.213 0.252 152 V C 1.274 177.247 176.094 -0.202 0.000 1.065 152 V CA 1.487 63.603 62.300 -0.307 0.000 1.086 152 V CB -0.048 31.459 31.823 -0.528 0.000 0.700 152 V HN 0.036 7.925 8.190 -0.501 0.000 0.467 153 G N -1.495 107.182 108.800 -0.205 0.000 2.990 153 G HA2 -0.123 3.767 3.960 -0.116 0.000 0.206 153 G HA3 -0.123 3.839 3.960 -0.127 -0.079 0.206 153 G C -0.258 174.600 174.900 -0.069 0.000 1.169 153 G CA 0.775 45.799 45.100 -0.126 0.000 0.819 153 G HN -0.052 7.958 8.290 -0.264 0.122 0.517 154 S N -1.233 114.436 115.700 -0.050 0.000 4.193 154 S HA 0.178 4.637 4.470 -0.018 0.000 0.211 154 S C -0.413 174.184 174.600 -0.004 0.000 1.162 154 S CA 0.576 58.768 58.200 -0.014 0.000 1.039 154 S CB 1.162 64.370 63.200 0.013 0.000 1.371 154 S HN -0.439 7.705 8.310 -0.067 0.126 0.550 155 L N 1.072 122.302 121.223 0.012 0.000 2.307 155 L HA 0.375 4.719 4.340 0.007 0.000 0.252 155 L C -0.473 176.396 176.870 -0.001 0.000 1.191 155 L CA -1.579 53.268 54.840 0.013 0.000 1.206 155 L CB 1.653 43.719 42.059 0.011 0.000 1.687 155 L HN -0.795 7.457 8.230 0.035 0.000 0.520 156 E N 0.684 120.887 120.200 0.005 0.000 2.033 156 E HA -0.278 3.975 4.350 -0.161 0.000 0.189 156 E C 0.161 176.664 176.600 -0.161 0.000 0.979 156 E CA 1.841 58.176 56.400 -0.108 0.000 0.802 156 E CB 0.042 29.765 29.700 0.038 0.000 0.763 156 E HN 0.405 8.786 8.360 0.035 0.000 0.449 157 H N -2.743 116.293 119.070 -0.058 0.000 2.741 157 H HA -0.330 4.337 4.556 0.186 0.000 0.305 157 H C -0.134 175.218 175.328 0.040 0.000 1.169 157 H CA -0.028 56.047 56.048 0.044 0.000 1.144 157 H CB -1.044 28.704 29.762 -0.024 0.000 1.397 157 H HN -0.039 8.317 8.280 0.126 0.000 0.409 158 H N -0.123 119.061 119.070 0.190 0.000 2.387 158 H HA -0.246 4.337 4.556 0.045 0.000 0.299 158 H C 2.295 177.639 175.328 0.027 0.000 1.090 158 H CA 3.542 59.606 56.048 0.027 0.000 1.332 158 H CB -0.001 29.695 29.762 -0.110 0.000 1.386 158 H HN -0.281 8.383 8.280 0.163 -0.286 0.516 159 H N -1.927 117.304 119.070 0.269 0.000 2.437 159 H HA -0.347 4.259 4.556 0.083 0.000 0.296 159 H C 0.391 175.771 175.328 0.088 0.000 1.121 159 H CA 2.974 59.112 56.048 0.150 0.000 1.255 159 H CB -0.086 29.758 29.762 0.136 0.000 1.366 159 H HN 0.050 8.466 8.280 0.276 0.029 0.512 160 H N -1.390 117.811 119.070 0.218 0.000 3.015 160 H HA 0.087 4.743 4.556 0.166 0.000 0.268 160 H C -0.914 174.430 175.328 0.026 0.000 1.113 160 H CA 0.221 56.346 56.048 0.129 0.000 1.479 160 H CB -0.201 29.618 29.762 0.095 0.000 1.493 160 H HN -0.648 7.936 8.280 0.569 0.037 0.486 161 H N 5.455 124.474 119.070 -0.085 0.000 3.017 161 H HA 0.108 4.539 4.556 -0.207 0.000 0.255 161 H C -1.394 173.880 175.328 -0.091 0.000 0.990 161 H CA -0.217 55.716 56.048 -0.192 0.000 1.205 161 H CB 1.768 31.331 29.762 -0.331 0.000 1.460 161 H HN 0.119 8.417 8.280 0.031 0.000 0.478 162 H N 0.000 119.119 119.070 0.082 0.000 2.539 162 H HA 0.000 4.547 4.556 -0.015 0.000 0.296 162 H CA 0.000 56.073 56.048 0.042 0.000 1.023 162 H CB 0.000 29.807 29.762 0.074 0.000 1.292 162 H HN 0.000 8.282 8.280 0.004 0.000 0.496