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 2dib_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGHFP ARVKVEPAVD TSRIKVFGPG IEGKDVFREA TTDFTVDSRP DATA SEQUENCE LTQVGGDHIK AHIANPSGAS TECFVTDNAD GTYQVEYTPF EKGLHVVEVT DATA SEQUENCE YDDVPIPNSP FKVAVTEGCQ PSSGPSSG 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 S N 1.739 117.434 115.700 -0.008 0.000 2.750 2 S HA 0.376 4.841 4.470 -0.008 0.000 0.276 2 S C -1.507 173.085 174.600 -0.013 0.000 1.165 2 S CA 0.582 58.776 58.200 -0.010 0.000 1.047 2 S CB 0.503 63.697 63.200 -0.011 0.000 1.056 2 S HN 0.056 8.361 8.310 -0.008 0.000 0.481 3 S N 3.279 118.972 115.700 -0.011 0.000 2.584 3 S HA 0.100 4.558 4.470 -0.019 0.000 0.280 3 S C -0.608 173.986 174.600 -0.009 0.000 1.162 3 S CA 0.379 58.571 58.200 -0.014 0.000 0.951 3 S CB 0.777 63.969 63.200 -0.013 0.000 1.108 3 S HN -0.117 8.188 8.310 -0.009 0.000 0.464 4 G N 4.666 113.460 108.800 -0.010 0.000 4.904 4 G HA2 0.301 4.261 3.960 -0.001 0.000 0.265 4 G HA3 0.301 4.258 3.960 -0.005 0.000 0.265 4 G C -1.893 173.008 174.900 0.001 0.000 1.227 4 G CA 0.132 45.230 45.100 -0.004 0.000 0.926 4 G HN 0.549 8.830 8.290 -0.015 0.000 0.581 5 S N -0.895 114.808 115.700 0.006 0.000 2.560 5 S HA 0.171 4.662 4.470 0.036 0.000 0.283 5 S C -1.097 173.522 174.600 0.033 0.000 1.141 5 S CA 0.778 58.992 58.200 0.024 0.000 0.902 5 S CB 1.780 64.988 63.200 0.014 0.000 1.104 5 S HN -0.277 8.035 8.310 0.002 0.000 0.454 6 S N 3.727 119.459 115.700 0.053 0.000 2.627 6 S HA 0.124 4.614 4.470 0.034 0.000 0.283 6 S C 0.225 174.839 174.600 0.023 0.000 1.127 6 S CA 0.128 58.349 58.200 0.036 0.000 0.863 6 S CB 1.437 64.648 63.200 0.017 0.000 1.121 6 S HN -0.053 8.300 8.310 0.072 0.000 0.479 7 G N 3.267 112.055 108.800 -0.020 0.000 2.323 7 G HA2 -0.268 3.638 3.960 -0.091 0.000 0.292 7 G HA3 -0.268 3.584 3.960 -0.181 0.000 0.292 7 G C -1.910 172.807 174.900 -0.304 0.000 1.040 7 G CA 0.919 45.938 45.100 -0.135 0.000 0.942 7 G HN 0.379 8.670 8.290 0.002 0.000 0.506 8 H N -2.358 116.749 119.070 0.061 0.000 3.155 8 H HA -0.030 4.580 4.556 0.090 0.000 0.328 8 H C -2.078 173.311 175.328 0.101 0.000 1.059 8 H CA -1.258 54.834 56.048 0.073 0.000 1.378 8 H CB 2.031 31.813 29.762 0.033 0.000 1.998 8 H HN -0.580 7.749 8.280 0.094 0.007 0.480 9 F N 5.464 125.501 119.950 0.145 0.000 2.318 9 F HA 0.367 4.931 4.527 0.062 0.000 0.356 9 F C -1.516 174.318 175.800 0.056 0.000 1.109 9 F CA -3.286 54.758 58.000 0.074 0.000 1.234 9 F CB 1.577 40.605 39.000 0.047 0.000 1.545 9 F HN 0.081 8.630 8.300 0.414 0.000 0.534 10 P HA 0.031 4.469 4.420 0.029 0.000 0.268 10 P C -1.483 175.777 177.300 -0.067 0.000 1.282 10 P CA 0.071 63.147 63.100 -0.040 0.000 0.880 10 P CB -0.199 31.449 31.700 -0.086 0.000 0.971 11 A N 5.432 128.301 122.820 0.082 0.000 2.855 11 A HA 0.055 4.394 4.320 0.032 0.000 0.301 11 A C -0.897 176.726 177.584 0.066 0.000 1.076 11 A CA -0.278 51.823 52.037 0.107 0.000 1.004 11 A CB 0.484 19.663 19.000 0.298 0.000 1.152 11 A HN 0.225 8.455 8.150 0.133 0.000 0.531 12 R N 0.490 121.006 120.500 0.026 0.000 2.215 12 R HA 0.383 4.738 4.340 0.025 0.000 0.336 12 R C -1.477 174.825 176.300 0.003 0.000 0.996 12 R CA -0.386 55.723 56.100 0.015 0.000 0.847 12 R CB -0.226 30.077 30.300 0.005 0.000 1.127 12 R HN -0.167 8.042 8.270 0.006 0.065 0.465 13 V N 3.787 123.706 119.914 0.008 0.000 2.932 13 V HA 0.149 4.267 4.120 -0.003 0.000 0.307 13 V C -1.511 174.586 176.094 0.005 0.000 1.147 13 V CA -1.027 61.275 62.300 0.003 0.000 0.951 13 V CB 3.132 34.958 31.823 0.004 0.000 1.031 13 V HN 0.335 8.534 8.190 0.015 0.000 0.426 14 K N 5.895 126.296 120.400 0.002 0.000 2.201 14 K HA 0.187 4.510 4.320 0.004 0.000 0.278 14 K C -0.792 175.811 176.600 0.005 0.000 1.027 14 K CA -0.506 55.782 56.287 0.003 0.000 0.909 14 K CB 0.832 33.332 32.500 -0.000 0.000 1.062 14 K HN 0.114 8.364 8.250 -0.001 0.000 0.465 15 V N 3.979 123.897 119.914 0.007 0.000 2.383 15 V HA 0.037 4.163 4.120 0.010 0.000 0.275 15 V C -0.045 176.055 176.094 0.010 0.000 1.036 15 V CA -0.175 62.131 62.300 0.010 0.000 0.889 15 V CB 0.863 32.694 31.823 0.014 0.000 0.985 15 V HN 0.210 8.404 8.190 0.007 0.000 0.459 16 E N 8.771 128.977 120.200 0.009 0.000 2.366 16 E HA 0.229 4.583 4.350 0.007 0.000 0.266 16 E C -2.055 174.553 176.600 0.013 0.000 1.051 16 E CA -2.334 54.071 56.400 0.009 0.000 0.884 16 E CB 0.102 29.805 29.700 0.006 0.000 1.006 16 E HN 0.164 8.530 8.360 0.009 0.000 0.417 17 P HA 0.002 4.438 4.420 0.027 0.000 0.271 17 P C -0.716 176.595 177.300 0.018 0.000 1.226 17 P CA -0.350 62.762 63.100 0.019 0.000 0.765 17 P CB 1.000 32.708 31.700 0.015 0.000 0.835 18 A N 4.028 126.864 122.820 0.027 0.000 2.415 18 A HA 0.006 4.335 4.320 0.015 0.000 0.248 18 A C -1.413 176.185 177.584 0.022 0.000 1.299 18 A CA 0.618 52.669 52.037 0.023 0.000 0.899 18 A CB 0.503 19.520 19.000 0.028 0.000 0.997 18 A HN 0.535 8.707 8.150 0.037 0.000 0.506 19 V N -2.372 117.553 119.914 0.019 0.000 3.087 19 V HA 0.094 4.206 4.120 -0.013 0.000 0.306 19 V C -1.657 174.420 176.094 -0.029 0.000 1.187 19 V CA -1.573 60.725 62.300 -0.003 0.000 0.999 19 V CB 2.588 34.427 31.823 0.027 0.000 1.049 19 V HN -0.852 7.255 8.190 0.021 0.095 0.431 20 D N 4.816 125.178 120.400 -0.064 0.000 2.154 20 D HA 0.044 4.661 4.640 -0.037 0.000 0.211 20 D C -0.867 175.387 176.300 -0.078 0.000 0.977 20 D CA 1.855 55.819 54.000 -0.060 0.000 0.869 20 D CB 0.366 41.131 40.800 -0.059 0.000 1.022 20 D HN 0.229 8.548 8.370 -0.085 0.000 0.461 21 T N -3.670 110.797 114.554 -0.146 0.000 3.760 21 T HA -0.243 3.981 4.350 -0.210 0.000 0.366 21 T C -0.218 174.445 174.700 -0.062 0.000 0.761 21 T CA 0.345 62.353 62.100 -0.152 0.000 1.887 21 T CB -0.102 68.685 68.868 -0.136 0.000 1.811 21 T HN -0.305 7.820 8.240 -0.191 0.000 0.749 22 S N -1.229 114.442 115.700 -0.047 0.000 2.526 22 S HA 0.068 4.527 4.470 -0.019 0.000 0.220 22 S C 0.602 175.197 174.600 -0.007 0.000 1.017 22 S CA 0.900 59.087 58.200 -0.022 0.000 0.930 22 S CB 0.667 63.855 63.200 -0.021 0.000 0.856 22 S HN 0.025 8.287 8.310 -0.059 0.013 0.497 23 R N 0.758 121.253 120.500 -0.008 0.000 2.700 23 R HA 0.082 4.436 4.340 0.022 0.000 0.377 23 R C -1.412 174.910 176.300 0.036 0.000 1.130 23 R CA -0.478 55.630 56.100 0.015 0.000 1.055 23 R CB 0.030 30.336 30.300 0.009 0.000 1.387 23 R HN -0.333 7.920 8.270 -0.028 0.000 0.580 24 I N 0.708 121.303 120.570 0.042 0.000 2.441 24 I HA -0.106 4.114 4.170 0.083 0.000 0.287 24 I C -0.634 175.557 176.117 0.124 0.000 1.049 24 I CA 0.098 61.447 61.300 0.081 0.000 1.381 24 I CB 0.608 38.657 38.000 0.081 0.000 1.409 24 I HN -0.406 7.747 8.210 0.027 0.073 0.523 25 K N 8.083 128.575 120.400 0.153 0.000 2.376 25 K HA 0.382 4.811 4.320 0.182 0.000 0.257 25 K C -1.895 174.802 176.600 0.162 0.000 0.939 25 K CA -1.232 55.170 56.287 0.193 0.000 0.809 25 K CB 2.422 35.065 32.500 0.238 0.000 1.121 25 K HN -0.207 8.136 8.250 0.155 0.000 0.425 26 V N 0.975 120.952 119.914 0.106 0.000 2.409 26 V HA 1.037 5.244 4.120 -0.251 -0.237 0.291 26 V C -0.919 175.154 176.094 -0.035 0.000 1.020 26 V CA -2.391 59.853 62.300 -0.093 0.000 0.848 26 V CB 1.358 33.059 31.823 -0.204 0.000 0.990 26 V HN 0.206 8.487 8.190 0.152 0.000 0.430 27 F N 1.650 121.637 119.950 0.062 0.000 2.532 27 F HA 0.581 5.112 4.527 0.005 0.000 0.321 27 F C -1.612 174.226 175.800 0.063 0.000 1.089 27 F CA -2.280 55.743 58.000 0.038 0.000 0.926 27 F CB 1.803 40.827 39.000 0.039 0.000 1.168 27 F HN 0.269 7.911 8.300 -1.096 0.000 0.459 28 G N -1.680 107.234 108.800 0.190 0.000 2.347 28 G HA2 -0.136 3.913 3.960 0.148 0.000 0.321 28 G HA3 -0.136 3.900 3.960 0.126 0.000 0.321 28 G C -2.548 172.384 174.900 0.053 0.000 1.412 28 G CA -0.057 45.120 45.100 0.128 0.000 0.990 28 G HN -0.304 8.090 8.290 0.174 0.000 0.637 29 P HA -0.001 4.390 4.420 -0.049 0.000 0.219 29 P C 1.103 178.372 177.300 -0.052 0.000 1.150 29 P CA 1.826 64.897 63.100 -0.049 0.000 0.814 29 P CB 0.456 32.094 31.700 -0.103 0.000 0.787 30 G N -2.289 106.514 108.800 0.004 0.000 2.470 30 G HA2 -0.239 3.679 3.960 -0.070 0.000 0.220 30 G HA3 -0.239 3.851 3.960 0.218 0.000 0.220 30 G C 0.242 175.226 174.900 0.139 0.000 1.121 30 G CA 1.928 47.081 45.100 0.088 0.000 0.766 30 G HN -0.245 8.060 8.290 0.025 0.000 0.553 31 I N -2.077 118.462 120.570 -0.052 0.000 3.939 31 I HA 0.102 4.048 4.170 -0.374 0.000 0.313 31 I C 0.120 176.118 176.117 -0.198 0.000 1.274 31 I CA -0.286 60.814 61.300 -0.334 0.000 1.301 31 I CB 0.882 38.458 38.000 -0.707 0.000 1.105 31 I HN -0.827 7.238 8.210 -0.001 0.145 0.427 32 E N -1.858 118.286 120.200 -0.093 0.000 2.075 32 E HA -0.037 4.290 4.350 -0.038 0.000 0.190 32 E C 0.649 177.226 176.600 -0.038 0.000 0.969 32 E CA 1.232 57.605 56.400 -0.045 0.000 0.815 32 E CB 1.615 31.307 29.700 -0.014 0.000 0.776 32 E HN -0.145 8.081 8.360 -0.066 0.095 0.457 33 G N -1.776 106.991 108.800 -0.056 0.000 2.455 33 G HA2 -0.251 3.659 3.960 -0.084 0.000 0.169 33 G HA3 -0.251 3.682 3.960 -0.046 0.000 0.169 33 G C -0.522 174.321 174.900 -0.094 0.000 1.074 33 G CA 0.091 45.150 45.100 -0.069 0.000 0.796 33 G HN 0.079 8.202 8.290 -0.063 0.128 0.489 34 K N -0.340 119.971 120.400 -0.149 0.000 2.167 34 K HA 0.106 4.390 4.320 -0.061 0.000 0.214 34 K C 0.349 176.649 176.600 -0.500 0.000 1.024 34 K CA 0.270 56.460 56.287 -0.162 0.000 0.951 34 K CB 0.913 33.361 32.500 -0.087 0.000 0.907 34 K HN -0.744 7.418 8.250 -0.146 0.000 0.459 35 D N -0.532 119.515 120.400 -0.587 0.000 2.587 35 D HA 0.154 3.516 4.640 -2.130 0.000 0.233 35 D C 0.152 175.897 176.300 -0.924 0.000 1.213 35 D CA 0.167 53.547 54.000 -1.032 0.000 0.827 35 D CB 0.165 40.728 40.800 -0.394 0.000 1.006 35 D HN 0.233 8.394 8.370 -0.350 0.000 0.490 36 V N -1.843 117.622 119.914 -0.749 0.000 3.490 36 V HA -0.011 3.905 4.120 -0.341 0.000 0.315 36 V C -0.758 175.210 176.094 -0.210 0.000 1.284 36 V CA -0.688 61.389 62.300 -0.371 0.000 1.233 36 V CB -0.387 31.340 31.823 -0.159 0.000 1.101 36 V HN -0.268 7.396 8.190 -0.721 0.094 0.425 37 F N -1.956 118.000 119.950 0.011 0.000 2.657 37 F HA -0.303 4.364 4.527 0.034 -0.120 0.347 37 F C 0.526 176.353 175.800 0.044 0.000 1.180 37 F CA 0.267 58.283 58.000 0.027 0.000 1.383 37 F CB 0.120 39.130 39.000 0.016 0.000 1.077 37 F HN -0.899 6.476 8.300 -1.352 0.114 0.622 38 R N -0.059 120.595 120.500 0.258 0.000 2.583 38 R HA -0.380 4.225 4.340 0.167 -0.165 0.274 38 R C 0.715 177.109 176.300 0.157 0.000 0.998 38 R CA 1.518 57.727 56.100 0.180 0.000 1.081 38 R CB 0.283 30.678 30.300 0.159 0.000 0.940 38 R HN 0.417 8.854 8.270 0.278 0.000 0.413 39 E N -0.045 120.237 120.200 0.136 0.000 2.513 39 E HA -0.439 3.986 4.350 0.125 0.000 0.257 39 E C -1.919 174.733 176.600 0.088 0.000 1.098 39 E CA 1.035 57.505 56.400 0.116 0.000 0.752 39 E CB -1.363 28.402 29.700 0.109 0.000 1.324 39 E HN 0.514 8.848 8.360 0.139 0.110 0.403 40 A N -2.985 119.875 122.820 0.067 0.000 2.374 40 A HA 0.391 4.737 4.320 0.042 0.000 0.317 40 A C -1.163 176.381 177.584 -0.066 0.000 1.094 40 A CA -1.327 50.726 52.037 0.027 0.000 0.765 40 A CB 3.224 22.262 19.000 0.064 0.000 1.268 40 A HN -0.691 7.487 8.150 0.066 0.013 0.438 41 T N 4.218 118.723 114.554 -0.083 0.000 2.863 41 T HA -0.011 4.243 4.350 -0.160 0.000 0.299 41 T C -0.756 173.825 174.700 -0.198 0.000 0.973 41 T CA 0.731 62.747 62.100 -0.140 0.000 0.994 41 T CB -0.331 68.472 68.868 -0.109 0.000 0.961 41 T HN 0.211 8.423 8.240 -0.046 0.000 0.552 42 T N 7.368 121.728 114.554 -0.324 0.000 2.885 42 T HA 0.256 4.457 4.350 -0.247 0.000 0.285 42 T C -2.542 171.927 174.700 -0.386 0.000 1.019 42 T CA -2.582 59.302 62.100 -0.360 0.000 1.010 42 T CB 2.072 70.679 68.868 -0.435 0.000 1.022 42 T HN -0.042 7.959 8.240 -0.399 0.000 0.466 43 D N 3.006 123.278 120.400 -0.215 0.000 2.655 43 D HA 0.649 5.315 4.640 -0.156 -0.120 0.229 43 D C -1.773 174.496 176.300 -0.051 0.000 1.229 43 D CA -1.181 52.718 54.000 -0.168 0.000 0.807 43 D CB 3.477 44.156 40.800 -0.201 0.000 1.514 43 D HN -0.151 8.120 8.370 -0.166 0.000 0.444 44 F N -5.398 114.507 119.950 -0.074 0.000 2.631 44 F HA 0.434 4.892 4.527 -0.115 0.000 0.350 44 F C -1.887 173.817 175.800 -0.161 0.000 1.080 44 F CA -2.472 55.455 58.000 -0.122 0.000 1.026 44 F CB 2.448 41.358 39.000 -0.150 0.000 1.347 44 F HN 0.156 8.013 8.300 -0.738 0.000 0.501 45 T N 1.493 115.971 114.554 -0.126 0.000 2.841 45 T HA 0.710 5.163 4.350 -0.234 -0.243 0.285 45 T C -1.101 173.341 174.700 -0.430 0.000 0.991 45 T CA -0.366 61.515 62.100 -0.366 0.000 0.966 45 T CB 2.235 70.780 68.868 -0.539 0.000 0.962 45 T HN 0.296 8.471 8.240 -0.109 0.000 0.438 46 V N 6.990 126.851 119.914 -0.089 0.000 2.311 46 V HA 0.156 4.393 4.120 -0.028 -0.134 0.275 46 V C -1.722 174.448 176.094 0.127 0.000 1.022 46 V CA -0.940 61.406 62.300 0.078 0.000 0.830 46 V CB 0.886 32.902 31.823 0.321 0.000 1.012 46 V HN 1.003 9.075 8.190 -0.008 0.114 0.452 47 D N 9.219 129.670 120.400 0.086 0.000 2.280 47 D HA 0.233 4.956 4.640 0.140 0.000 0.243 47 D C -1.830 174.577 176.300 0.179 0.000 1.129 47 D CA -0.503 53.604 54.000 0.179 0.000 0.848 47 D CB 2.035 43.033 40.800 0.330 0.000 1.107 47 D HN 0.345 8.726 8.370 0.018 0.000 0.471 48 S N 6.702 122.501 115.700 0.165 0.000 2.594 48 S HA 0.365 4.895 4.470 0.101 0.000 0.296 48 S C -1.176 173.475 174.600 0.084 0.000 1.124 48 S CA -0.825 57.456 58.200 0.136 0.000 1.011 48 S CB 2.834 66.166 63.200 0.221 0.000 1.016 48 S HN -0.321 8.071 8.310 0.136 0.000 0.485 49 R N 3.407 123.935 120.500 0.048 0.000 2.038 49 R HA 0.334 4.697 4.340 0.037 0.000 0.214 49 R C -0.725 175.585 176.300 0.016 0.000 1.249 49 R CA 1.083 57.202 56.100 0.032 0.000 1.025 49 R CB -1.643 28.673 30.300 0.026 0.000 0.911 49 R HN 0.401 8.693 8.270 0.038 0.000 0.456 50 P HA 0.067 4.482 4.420 -0.008 0.000 0.244 50 P C -0.492 176.780 177.300 -0.046 0.000 1.211 50 P CA 1.600 64.686 63.100 -0.022 0.000 0.760 50 P CB -0.421 31.259 31.700 -0.033 0.000 0.961 51 L N -5.965 115.230 121.223 -0.047 0.000 2.577 51 L HA 0.207 4.476 4.340 -0.118 0.000 0.225 51 L C 0.398 177.361 176.870 0.156 0.000 1.053 51 L CA 0.065 54.860 54.840 -0.076 0.000 0.866 51 L CB 0.900 42.726 42.059 -0.388 0.000 1.132 51 L HN -0.593 7.501 8.230 -0.013 0.128 0.486 52 T N -4.287 110.353 114.554 0.143 0.000 2.886 52 T HA 0.088 4.515 4.350 0.129 0.000 0.330 52 T C -1.834 172.902 174.700 0.061 0.000 1.488 52 T CA -0.524 61.662 62.100 0.143 0.000 1.054 52 T CB 2.304 71.312 68.868 0.233 0.000 1.348 52 T HN -0.896 7.400 8.240 0.093 0.000 0.489 53 Q N 2.675 122.496 119.800 0.035 0.000 2.254 53 Q HA 0.213 4.559 4.340 0.010 0.000 0.259 53 Q C -0.217 175.779 176.000 -0.007 0.000 0.815 53 Q CA 0.669 56.479 55.803 0.012 0.000 0.961 53 Q CB 2.001 30.748 28.738 0.016 0.000 1.140 53 Q HN 0.524 8.820 8.270 0.044 0.000 0.502 54 V N -6.458 113.452 119.914 -0.006 0.000 2.841 54 V HA 0.324 4.483 4.120 -0.028 -0.055 0.363 54 V C -0.647 175.427 176.094 -0.034 0.000 1.330 54 V CA -1.309 60.980 62.300 -0.018 0.000 1.207 54 V CB -0.062 31.761 31.823 -0.001 0.000 1.318 54 V HN -0.759 7.438 8.190 0.011 0.000 0.603 55 G N 0.630 109.378 108.800 -0.088 0.000 2.801 55 G HA2 -0.348 3.413 3.960 -0.376 0.000 0.686 55 G HA3 -0.348 3.771 3.960 -0.126 -0.234 0.686 55 G C -1.277 173.639 174.900 0.026 0.000 1.507 55 G CA -0.066 44.947 45.100 -0.144 0.000 0.980 55 G HN -0.591 7.670 8.290 -0.102 -0.032 0.589 56 G N 0.283 109.187 108.800 0.174 0.000 2.788 56 G HA2 0.233 4.299 3.960 0.175 0.000 0.293 56 G HA3 0.233 4.385 3.960 0.319 0.000 0.293 56 G C -2.542 172.545 174.900 0.311 0.000 1.392 56 G CA -0.390 44.875 45.100 0.275 0.000 0.810 56 G HN -0.718 7.778 8.290 0.165 -0.106 0.508 57 D N -3.158 117.373 120.400 0.218 0.000 2.891 57 D HA 0.111 4.807 4.640 0.093 0.000 0.332 57 D C -0.345 175.937 176.300 -0.029 0.000 1.369 57 D CA -0.490 53.567 54.000 0.095 0.000 0.827 57 D CB -1.063 39.767 40.800 0.049 0.000 1.141 57 D HN -0.004 8.522 8.370 0.259 0.000 0.464 58 H N 0.043 118.991 119.070 -0.203 0.000 2.475 58 H HA 0.176 4.596 4.556 -0.227 0.000 0.276 58 H C -1.697 173.311 175.328 -0.534 0.000 1.126 58 H CA -0.070 55.769 56.048 -0.349 0.000 1.023 58 H CB 0.451 29.962 29.762 -0.418 0.000 1.669 58 H HN 0.143 8.436 8.280 0.022 0.000 0.573 59 I N -1.618 118.727 120.570 -0.376 0.000 2.562 59 I HA 0.207 4.130 4.170 -0.412 0.000 0.301 59 I C -0.520 175.480 176.117 -0.195 0.000 1.003 59 I CA -2.461 58.605 61.300 -0.388 0.000 1.127 59 I CB 1.202 38.856 38.000 -0.577 0.000 1.304 59 I HN -0.478 7.502 8.210 -0.268 0.069 0.446 60 K N 4.076 124.406 120.400 -0.117 0.000 2.570 60 K HA 0.155 4.445 4.320 -0.050 0.000 0.256 60 K C -2.414 174.197 176.600 0.017 0.000 0.939 60 K CA -0.091 56.166 56.287 -0.050 0.000 0.833 60 K CB 3.609 36.073 32.500 -0.060 0.000 1.318 60 K HN 0.243 8.428 8.250 -0.108 0.000 0.433 61 A N 3.870 126.720 122.820 0.050 0.000 2.430 61 A HA 0.719 5.269 4.320 0.097 -0.171 0.300 61 A C -1.455 176.184 177.584 0.091 0.000 1.124 61 A CA -1.109 50.983 52.037 0.092 0.000 0.766 61 A CB 2.743 21.839 19.000 0.160 0.000 1.328 61 A HN 0.080 8.244 8.150 0.024 0.000 0.424 62 H N 0.055 119.106 119.070 -0.031 0.000 3.181 62 H HA 0.240 4.750 4.556 -0.075 0.000 0.331 62 H C -1.096 174.180 175.328 -0.086 0.000 0.988 62 H CA 0.375 56.386 56.048 -0.061 0.000 1.449 62 H CB 2.519 32.254 29.762 -0.046 0.000 1.749 62 H HN 0.086 8.433 8.280 0.112 0.000 0.501 63 I N 5.639 126.043 120.570 -0.277 0.000 2.519 63 I HA 0.041 4.115 4.170 -0.159 0.000 0.287 63 I C -1.842 174.176 176.117 -0.165 0.000 1.047 63 I CA 0.003 61.151 61.300 -0.254 0.000 1.381 63 I CB 1.594 39.313 38.000 -0.468 0.000 1.417 63 I HN -0.208 7.745 8.210 -0.428 0.000 0.540 64 A N 5.285 128.068 122.820 -0.062 0.000 2.363 64 A HA 0.320 4.745 4.320 -0.022 -0.118 0.296 64 A C -0.910 176.668 177.584 -0.010 0.000 1.237 64 A CA -1.985 50.047 52.037 -0.009 0.000 0.773 64 A CB 1.614 20.649 19.000 0.059 0.000 1.153 64 A HN 0.137 8.271 8.150 -0.027 0.000 0.473 65 N N 6.588 125.228 118.700 -0.100 0.000 2.381 65 N HA 0.167 4.867 4.740 -0.067 0.000 0.241 65 N C -0.466 175.091 175.510 0.078 0.000 1.279 65 N CA -1.558 51.450 53.050 -0.070 0.000 0.896 65 N CB -0.138 38.264 38.487 -0.142 0.000 1.118 65 N HN 0.085 8.292 8.380 -0.124 0.098 0.438 66 P HA -0.011 4.462 4.420 0.088 0.000 0.239 66 P C -0.968 176.377 177.300 0.076 0.000 1.184 66 P CA 1.187 64.350 63.100 0.105 0.000 0.760 66 P CB 0.269 32.037 31.700 0.113 0.000 0.884 67 S N -3.108 112.637 115.700 0.075 0.000 2.497 67 S HA 0.042 4.547 4.470 0.059 0.000 0.221 67 S C 0.578 175.213 174.600 0.059 0.000 1.037 67 S CA 1.186 59.426 58.200 0.067 0.000 0.920 67 S CB 1.320 64.567 63.200 0.079 0.000 0.800 67 S HN 0.064 8.332 8.310 0.077 0.088 0.505 68 G N 0.406 109.242 108.800 0.059 0.000 3.006 68 G HA2 -0.204 3.785 3.960 0.049 0.000 0.195 68 G HA3 -0.204 3.787 3.960 0.052 0.000 0.195 68 G C -1.071 173.869 174.900 0.066 0.000 1.034 68 G CA -0.178 44.955 45.100 0.055 0.000 0.807 68 G HN -0.747 7.477 8.290 0.059 0.101 0.469 69 A N 0.841 123.715 122.820 0.091 0.000 2.325 69 A HA 0.071 4.463 4.320 0.120 0.000 0.260 69 A C -1.444 176.189 177.584 0.081 0.000 1.133 69 A CA -0.008 52.112 52.037 0.138 0.000 0.801 69 A CB 0.759 19.933 19.000 0.290 0.000 1.092 69 A HN 0.141 8.349 8.150 0.097 0.000 0.504 70 S N -2.192 113.576 115.700 0.113 0.000 2.548 70 S HA 0.171 4.633 4.470 -0.156 -0.085 0.276 70 S C -1.122 173.443 174.600 -0.058 0.000 1.129 70 S CA -0.250 57.915 58.200 -0.058 0.000 0.931 70 S CB 3.072 66.220 63.200 -0.085 0.000 1.068 70 S HN -0.057 8.392 8.310 0.232 0.000 0.480 71 T N 5.251 119.620 114.554 -0.308 0.000 2.743 71 T HA 0.097 4.410 4.350 -0.061 0.000 0.293 71 T C -0.731 173.883 174.700 -0.143 0.000 0.945 71 T CA 0.192 62.138 62.100 -0.257 0.000 1.030 71 T CB 0.822 69.430 68.868 -0.433 0.000 0.912 71 T HN 0.205 8.209 8.240 -0.395 0.000 0.483 72 E N 6.594 126.808 120.200 0.023 0.000 2.465 72 E HA -0.282 3.941 4.350 -0.213 0.000 0.260 72 E C -1.435 175.133 176.600 -0.055 0.000 0.980 72 E CA 1.093 57.442 56.400 -0.085 0.000 0.927 72 E CB 0.825 30.505 29.700 -0.034 0.000 0.934 72 E HN 0.396 8.861 8.360 0.175 0.000 0.459 73 C N 3.017 122.175 119.300 -0.238 0.000 2.358 73 C HA 0.099 4.700 4.460 0.235 0.000 0.342 73 C C -0.379 174.439 174.990 -0.287 0.000 1.234 73 C CA -1.057 57.925 59.018 -0.060 0.000 1.969 73 C CB 0.798 28.513 27.740 -0.041 0.000 2.346 73 C HN 0.367 8.409 8.230 -0.313 0.000 0.525 74 F N 4.691 124.661 119.950 0.034 0.000 2.434 74 F HA 0.196 4.723 4.527 0.000 0.000 0.367 74 F C -1.369 174.410 175.800 -0.036 0.000 1.093 74 F CA -1.507 56.493 58.000 -0.000 0.000 1.085 74 F CB 1.017 40.017 39.000 -0.000 0.000 1.322 74 F HN 0.307 8.882 8.300 0.459 0.000 0.452 75 V N 1.183 121.137 119.914 0.067 0.000 2.530 75 V HA 0.145 4.249 4.120 -0.027 0.000 0.282 75 V C -0.775 175.349 176.094 0.050 0.000 1.048 75 V CA -1.161 61.151 62.300 0.021 0.000 0.997 75 V CB 0.194 32.014 31.823 -0.004 0.000 0.987 75 V HN 0.317 8.516 8.190 0.014 0.000 0.477 76 T N 8.441 123.015 114.554 0.035 0.000 2.930 76 T HA 0.163 4.544 4.350 0.053 0.000 0.313 76 T C -1.732 172.999 174.700 0.051 0.000 1.019 76 T CA -0.407 61.716 62.100 0.039 0.000 1.004 76 T CB 1.792 70.665 68.868 0.009 0.000 0.987 76 T HN 0.444 8.561 8.240 -0.002 0.121 0.456 77 D N 7.404 127.851 120.400 0.077 0.000 2.312 77 D HA 0.018 4.668 4.640 0.017 0.000 0.252 77 D C 0.273 176.557 176.300 -0.027 0.000 1.150 77 D CA -0.394 53.629 54.000 0.038 0.000 0.870 77 D CB 0.465 41.317 40.800 0.087 0.000 1.153 77 D HN 0.364 8.783 8.370 0.082 0.000 0.457 78 N N 6.136 124.789 118.700 -0.078 0.000 2.434 78 N HA -0.125 4.594 4.740 -0.035 0.000 0.196 78 N C -0.047 175.428 175.510 -0.059 0.000 1.183 78 N CA 0.223 53.238 53.050 -0.058 0.000 0.849 78 N CB -0.176 38.276 38.487 -0.059 0.000 0.992 78 N HN -0.249 8.053 8.380 -0.129 0.000 0.460 79 A N -2.608 120.172 122.820 -0.066 0.000 2.715 79 A HA -0.240 4.296 4.320 -0.048 -0.245 0.301 79 A C -1.286 176.267 177.584 -0.052 0.000 1.515 79 A CA 1.512 53.520 52.037 -0.048 0.000 0.816 79 A CB -1.820 17.169 19.000 -0.019 0.000 1.004 79 A HN 0.168 8.454 8.150 -0.073 -0.179 0.483 80 D N -2.982 117.370 120.400 -0.081 0.000 2.403 80 D HA 0.059 4.675 4.640 -0.039 0.000 0.280 80 D C 0.458 176.714 176.300 -0.074 0.000 1.091 80 D CA 0.282 54.246 54.000 -0.059 0.000 0.884 80 D CB 2.536 43.309 40.800 -0.044 0.000 1.427 80 D HN -0.217 8.056 8.370 -0.122 0.024 0.504 81 G N -1.128 107.584 108.800 -0.146 0.000 3.246 81 G HA2 -0.173 3.752 3.960 -0.142 0.000 0.218 81 G HA3 -0.173 3.743 3.960 -0.074 0.000 0.218 81 G C -2.072 172.666 174.900 -0.270 0.000 0.978 81 G CA 0.425 45.433 45.100 -0.153 0.000 0.825 81 G HN 0.004 8.173 8.290 -0.202 0.000 0.546 82 T N -0.711 113.671 114.554 -0.287 0.000 2.950 82 T HA 0.671 5.050 4.350 -0.221 -0.162 0.288 82 T C -1.721 172.702 174.700 -0.462 0.000 1.035 82 T CA -2.780 59.155 62.100 -0.275 0.000 1.028 82 T CB 2.755 71.592 68.868 -0.052 0.000 1.109 82 T HN -0.868 7.245 8.240 -0.212 0.000 0.514 83 Y N -1.764 118.532 120.300 -0.007 0.000 2.429 83 Y HA 0.146 4.677 4.550 -0.032 0.000 0.342 83 Y C -1.255 174.561 175.900 -0.140 0.000 1.004 83 Y CA -1.170 56.904 58.100 -0.043 0.000 1.075 83 Y CB 3.174 41.632 38.460 -0.004 0.000 1.214 83 Y HN 0.233 8.465 8.280 0.104 0.110 0.455 84 Q N 2.550 122.333 119.800 -0.029 0.000 2.363 84 Q HA 0.725 5.130 4.340 -0.288 -0.238 0.265 84 Q C -1.171 174.668 176.000 -0.268 0.000 1.032 84 Q CA -1.576 54.114 55.803 -0.189 0.000 0.746 84 Q CB 2.216 30.882 28.738 -0.119 0.000 1.237 84 Q HN 0.709 8.884 8.270 0.033 0.115 0.475 85 V N 8.608 128.150 119.914 -0.619 0.000 2.394 85 V HA 0.356 4.576 4.120 -0.206 -0.223 0.282 85 V C -1.686 174.192 176.094 -0.361 0.000 1.031 85 V CA -0.657 61.335 62.300 -0.514 0.000 0.881 85 V CB 1.178 32.581 31.823 -0.701 0.000 0.982 85 V HN 0.020 7.599 8.190 -1.018 0.000 0.451 86 E N 8.426 128.593 120.200 -0.056 0.000 2.199 86 E HA 0.676 5.114 4.350 -0.127 -0.163 0.269 86 E C -1.855 174.867 176.600 0.204 0.000 0.899 86 E CA -2.352 54.032 56.400 -0.027 0.000 0.772 86 E CB 3.697 33.339 29.700 -0.097 0.000 1.155 86 E HN 0.720 8.996 8.360 0.038 0.107 0.408 87 Y N 1.805 122.151 120.300 0.076 0.000 2.581 87 Y HA 0.505 5.200 4.550 0.240 0.000 0.337 87 Y C -2.376 173.553 175.900 0.047 0.000 1.108 87 Y CA -1.516 56.664 58.100 0.135 0.000 1.033 87 Y CB 2.860 41.404 38.460 0.141 0.000 1.318 87 Y HN 0.876 8.967 8.280 -0.314 0.000 0.459 88 T N 4.991 119.672 114.554 0.212 0.000 2.893 88 T HA 0.686 5.210 4.350 -0.029 -0.192 0.324 88 T C -2.082 172.704 174.700 0.143 0.000 1.082 88 T CA -3.068 59.091 62.100 0.099 0.000 0.983 88 T CB 0.628 69.537 68.868 0.068 0.000 1.005 88 T HN 0.378 8.812 8.240 0.324 0.000 0.475 89 P HA 0.155 4.302 4.420 -0.455 0.000 0.270 89 P C -0.351 176.886 177.300 -0.105 0.000 1.242 89 P CA -0.567 62.465 63.100 -0.113 0.000 0.768 89 P CB 0.404 32.191 31.700 0.145 0.000 0.820 90 F N -0.364 119.617 119.950 0.052 0.000 2.701 90 F HA 0.264 4.830 4.527 0.064 0.000 0.295 90 F C -1.121 174.707 175.800 0.046 0.000 1.165 90 F CA -2.090 55.939 58.000 0.048 0.000 1.399 90 F CB -0.532 38.487 39.000 0.030 0.000 0.996 90 F HN 0.185 7.584 8.300 -1.503 0.000 0.513 91 E N -0.358 119.874 120.200 0.054 0.000 2.311 91 E HA 0.199 4.652 4.350 0.171 0.000 0.281 91 E C -1.398 175.316 176.600 0.190 0.000 0.905 91 E CA -0.783 55.691 56.400 0.124 0.000 0.778 91 E CB 4.284 34.033 29.700 0.081 0.000 1.240 91 E HN -0.253 7.949 8.360 -0.074 0.114 0.410 92 K N 2.445 122.951 120.400 0.176 0.000 2.171 92 K HA -0.037 4.397 4.320 0.191 0.000 0.274 92 K C -1.019 175.670 176.600 0.149 0.000 1.110 92 K CA 0.252 56.640 56.287 0.167 0.000 0.952 92 K CB -1.376 31.199 32.500 0.125 0.000 1.309 92 K HN 0.366 8.705 8.250 0.150 0.000 0.414 93 G N 2.009 110.903 108.800 0.158 0.000 2.488 93 G HA2 -0.021 3.953 3.960 0.023 0.000 0.301 93 G HA3 -0.021 4.017 3.960 0.129 0.000 0.301 93 G C -2.911 171.841 174.900 -0.247 0.000 1.339 93 G CA 0.036 45.166 45.100 0.050 0.000 0.803 93 G HN -0.464 7.951 8.290 0.209 0.000 0.482 94 L N 1.399 122.528 121.223 -0.157 0.000 2.278 94 L HA 0.531 4.893 4.340 -0.401 -0.263 0.287 94 L C -1.553 175.241 176.870 -0.127 0.000 1.072 94 L CA -0.897 53.801 54.840 -0.238 0.000 0.819 94 L CB 0.659 42.667 42.059 -0.084 0.000 1.176 94 L HN 0.050 8.259 8.230 -0.035 0.000 0.435 95 H N 5.592 124.655 119.070 -0.011 0.000 2.525 95 H HA 0.539 5.230 4.556 -0.029 -0.152 0.340 95 H C -0.388 174.925 175.328 -0.025 0.000 1.168 95 H CA -3.109 52.917 56.048 -0.037 0.000 1.247 95 H CB 2.585 32.292 29.762 -0.092 0.000 1.568 95 H HN -0.216 7.659 8.280 -0.676 0.000 0.536 96 V N 3.028 123.004 119.914 0.103 0.000 2.294 96 V HA 0.329 4.697 4.120 0.055 -0.215 0.272 96 V C -0.581 175.543 176.094 0.050 0.000 1.027 96 V CA -1.712 60.623 62.300 0.059 0.000 0.823 96 V CB -0.562 31.286 31.823 0.041 0.000 1.030 96 V HN 0.160 8.310 8.190 0.111 0.107 0.457 97 V N 9.009 128.959 119.914 0.059 0.000 2.406 97 V HA 0.048 4.371 4.120 0.010 -0.197 0.272 97 V C -0.593 175.560 176.094 0.099 0.000 1.043 97 V CA -1.771 60.557 62.300 0.048 0.000 0.915 97 V CB 0.136 31.955 31.823 -0.006 0.000 0.988 97 V HN -0.179 8.063 8.190 0.086 0.000 0.466 98 E N 9.023 129.270 120.200 0.079 0.000 2.092 98 E HA 0.225 4.603 4.350 0.047 0.000 0.271 98 E C -1.714 174.935 176.600 0.083 0.000 0.919 98 E CA -1.066 55.372 56.400 0.064 0.000 0.760 98 E CB 1.537 31.257 29.700 0.033 0.000 1.106 98 E HN -0.123 8.286 8.360 0.081 0.000 0.408 99 V N 6.413 126.387 119.914 0.100 0.000 2.532 99 V HA 0.366 4.693 4.120 0.101 -0.146 0.295 99 V C -0.460 175.681 176.094 0.079 0.000 1.041 99 V CA -0.904 61.462 62.300 0.110 0.000 0.926 99 V CB 2.042 33.969 31.823 0.174 0.000 0.992 99 V HN -0.212 8.037 8.190 0.098 0.000 0.457 100 T N 3.278 117.872 114.554 0.067 0.000 2.965 100 T HA 0.365 4.906 4.350 0.080 -0.143 0.306 100 T C -1.351 173.395 174.700 0.077 0.000 0.991 100 T CA -1.241 60.897 62.100 0.065 0.000 1.001 100 T CB 1.741 70.626 68.868 0.028 0.000 0.984 100 T HN 0.013 8.286 8.240 0.055 0.000 0.446 101 Y N 7.520 127.821 120.300 0.003 0.000 2.404 101 Y HA 0.019 4.697 4.550 -0.017 -0.138 0.344 101 Y C -0.716 175.205 175.900 0.034 0.000 0.970 101 Y CA -0.436 57.665 58.100 0.002 0.000 1.180 101 Y CB 1.165 39.623 38.460 -0.003 0.000 1.138 101 Y HN 0.700 9.044 8.280 0.224 0.071 0.510 102 D N 9.085 129.520 120.400 0.059 0.000 2.746 102 D HA -0.343 4.422 4.640 0.208 0.000 0.236 102 D C -1.422 174.956 176.300 0.131 0.000 1.129 102 D CA 1.227 55.331 54.000 0.174 0.000 0.691 102 D CB -0.706 40.265 40.800 0.285 0.000 1.077 102 D HN -0.162 8.112 8.370 -0.160 0.000 0.432 103 D N -4.905 115.538 120.400 0.072 0.000 2.981 103 D HA -0.321 4.333 4.640 0.023 0.000 0.223 103 D C -1.902 174.432 176.300 0.056 0.000 1.151 103 D CA 1.125 55.153 54.000 0.047 0.000 0.827 103 D CB -0.411 40.413 40.800 0.040 0.000 1.101 103 D HN 0.103 8.498 8.370 0.041 0.000 0.426 104 V N -2.632 117.332 119.914 0.084 0.000 2.612 104 V HA 0.365 4.512 4.120 0.045 0.000 0.301 104 V C -2.369 173.769 176.094 0.075 0.000 1.059 104 V CA -2.725 59.618 62.300 0.073 0.000 0.886 104 V CB 3.708 35.580 31.823 0.082 0.000 1.007 104 V HN -0.328 7.799 8.190 0.109 0.128 0.426 105 P HA 0.453 5.127 4.420 0.039 -0.231 0.272 105 P C -0.643 176.668 177.300 0.019 0.000 1.223 105 P CA -1.091 62.024 63.100 0.025 0.000 0.784 105 P CB 0.534 32.231 31.700 -0.005 0.000 0.923 106 I N -4.630 115.948 120.570 0.014 0.000 2.664 106 I HA 0.691 4.995 4.170 0.005 -0.130 0.308 106 I C 0.332 176.416 176.117 -0.055 0.000 0.984 106 I CA -4.240 57.061 61.300 0.002 0.000 1.213 106 I CB 0.501 38.530 38.000 0.048 0.000 1.379 106 I HN -0.428 7.793 8.210 0.018 0.000 0.501 107 P HA -0.028 4.346 4.420 -0.077 0.000 0.239 107 P C -0.713 176.510 177.300 -0.128 0.000 1.184 107 P CA 1.518 64.574 63.100 -0.073 0.000 0.760 107 P CB -0.007 31.669 31.700 -0.040 0.000 0.884 108 N N -3.620 114.971 118.700 -0.181 0.000 2.368 108 N HA 0.026 4.598 4.740 -0.280 0.000 0.178 108 N C -1.053 173.867 175.510 -0.983 0.000 1.076 108 N CA 0.698 53.521 53.050 -0.378 0.000 0.889 108 N CB 0.958 39.417 38.487 -0.046 0.000 1.040 108 N HN 0.039 8.234 8.380 -0.122 0.112 0.463 109 S N 0.130 115.433 115.700 -0.662 0.000 2.687 109 S HA 0.274 4.174 4.470 -1.068 -0.070 0.283 109 S C -2.155 172.247 174.600 -0.330 0.000 1.170 109 S CA -1.538 56.289 58.200 -0.621 0.000 1.008 109 S CB 0.982 64.034 63.200 -0.246 0.000 1.026 109 S HN -0.755 7.229 8.310 -0.355 0.113 0.541 110 P HA 0.038 4.484 4.420 -0.150 -0.115 0.272 110 P C -1.697 175.407 177.300 -0.327 0.000 1.240 110 P CA -0.320 62.657 63.100 -0.204 0.000 0.791 110 P CB 0.954 32.603 31.700 -0.084 0.000 0.978 111 F N -2.093 117.817 119.950 -0.066 0.000 2.457 111 F HA 0.177 4.663 4.527 -0.068 0.000 0.330 111 F C -0.389 175.371 175.800 -0.066 0.000 1.069 111 F CA -0.864 57.088 58.000 -0.080 0.000 1.009 111 F CB 3.757 42.678 39.000 -0.131 0.000 1.276 111 F HN 0.414 8.663 8.300 0.101 0.112 0.492 112 K N 0.437 120.944 120.400 0.178 0.000 2.616 112 K HA 0.574 5.115 4.320 0.039 -0.197 0.241 112 K C -0.874 175.738 176.600 0.019 0.000 0.961 112 K CA -0.630 55.693 56.287 0.059 0.000 0.942 112 K CB 1.753 34.270 32.500 0.028 0.000 1.153 112 K HN 0.341 8.754 8.250 0.270 0.000 0.452 113 V N 5.852 125.742 119.914 -0.039 0.000 2.304 113 V HA 0.080 4.171 4.120 -0.048 0.000 0.269 113 V C -1.570 174.402 176.094 -0.203 0.000 1.036 113 V CA -1.016 61.234 62.300 -0.084 0.000 0.840 113 V CB 1.100 32.907 31.823 -0.026 0.000 1.036 113 V HN -0.071 8.096 8.190 -0.038 0.000 0.466 114 A N 8.959 131.704 122.820 -0.123 0.000 2.415 114 A HA 0.177 4.383 4.320 -0.190 0.000 0.309 114 A C -0.643 176.890 177.584 -0.085 0.000 1.356 114 A CA -1.215 50.749 52.037 -0.122 0.000 0.998 114 A CB -0.467 18.502 19.000 -0.052 0.000 1.145 114 A HN 0.356 8.464 8.150 -0.070 0.000 0.545 115 V N 6.149 125.991 119.914 -0.120 0.000 2.811 115 V HA -0.092 4.041 4.120 0.021 0.000 0.302 115 V C 0.056 176.202 176.094 0.087 0.000 1.063 115 V CA 0.797 63.104 62.300 0.011 0.000 1.088 115 V CB 1.224 33.088 31.823 0.069 0.000 0.982 115 V HN -0.375 7.554 8.190 -0.256 0.107 0.485 116 T N 3.241 117.916 114.554 0.202 0.000 2.893 116 T HA 0.144 4.562 4.350 0.113 0.000 0.291 116 T C -1.041 173.776 174.700 0.194 0.000 1.028 116 T CA -2.846 59.367 62.100 0.187 0.000 0.995 116 T CB 1.395 70.376 68.868 0.188 0.000 1.051 116 T HN -0.232 8.183 8.240 0.292 0.000 0.470 117 E N 4.764 125.004 120.200 0.066 0.000 2.491 117 E HA -0.206 4.163 4.350 0.031 0.000 0.250 117 E C -0.532 175.961 176.600 -0.179 0.000 1.061 117 E CA 1.216 57.611 56.400 -0.009 0.000 0.942 117 E CB -0.027 29.665 29.700 -0.014 0.000 0.957 117 E HN 0.401 8.794 8.360 0.055 0.000 0.480 118 G N 5.745 114.356 108.800 -0.317 0.000 2.487 118 G HA2 0.014 3.522 3.960 -0.752 0.000 0.212 118 G HA3 0.014 3.063 3.960 -1.518 0.000 0.212 118 G C -1.471 173.206 174.900 -0.371 0.000 1.988 118 G CA 0.054 44.706 45.100 -0.748 0.000 0.724 118 G HN 0.626 8.840 8.290 -0.127 0.000 0.755 119 C N -2.823 116.332 119.300 -0.241 0.000 3.285 119 C HA 0.564 4.969 4.460 -0.092 0.000 0.320 119 C C -1.359 173.626 174.990 -0.008 0.000 1.411 119 C CA -2.034 56.926 59.018 -0.097 0.000 1.429 119 C CB 3.337 31.027 27.740 -0.083 0.000 1.812 119 C HN -0.254 7.841 8.230 -0.225 0.000 0.454 120 Q N -0.135 119.667 119.800 0.003 0.000 2.337 120 Q HA 0.339 4.706 4.340 0.044 0.000 0.266 120 Q C -1.232 174.782 176.000 0.025 0.000 1.023 120 Q CA -2.080 53.738 55.803 0.025 0.000 0.829 120 Q CB 0.424 29.174 28.738 0.020 0.000 1.306 120 Q HN -0.091 8.172 8.270 -0.011 0.000 0.449 121 P HA 0.030 4.464 4.420 0.024 0.000 0.239 121 P C -0.984 176.326 177.300 0.017 0.000 1.184 121 P CA -0.051 63.065 63.100 0.026 0.000 0.760 121 P CB 0.139 31.856 31.700 0.029 0.000 0.884 122 S N -0.485 115.225 115.700 0.017 0.000 2.953 122 S HA -0.228 4.249 4.470 0.013 0.000 0.348 122 S C 0.149 174.754 174.600 0.008 0.000 1.215 122 S CA 0.987 59.194 58.200 0.012 0.000 1.019 122 S CB 0.317 63.523 63.200 0.010 0.000 0.726 122 S HN -0.351 7.858 8.310 0.020 0.113 0.503 123 S N 2.802 118.506 115.700 0.006 0.000 2.565 123 S HA -0.033 4.439 4.470 0.003 0.000 0.276 123 S C 0.258 174.860 174.600 0.002 0.000 1.326 123 S CA 0.327 58.530 58.200 0.004 0.000 1.045 123 S CB 0.380 63.581 63.200 0.003 0.000 0.918 123 S HN 0.011 8.325 8.310 0.007 0.000 0.505 124 G N 4.674 113.474 108.800 0.001 0.000 3.420 124 G HA2 0.127 4.088 3.960 0.001 0.000 0.142 124 G HA3 0.127 4.088 3.960 0.001 0.000 0.142 124 G C -2.743 172.157 174.900 -0.000 0.000 1.209 124 G CA 0.530 45.630 45.100 0.001 0.000 1.454 124 G HN 0.159 8.450 8.290 0.001 0.000 0.728 125 P HA 0.191 4.611 4.420 -0.001 0.000 0.271 125 P C -1.086 176.214 177.300 -0.001 0.000 1.233 125 P CA -0.040 63.059 63.100 -0.001 0.000 0.764 125 P CB 0.339 32.038 31.700 -0.001 0.000 0.825 126 S N 2.386 118.086 115.700 -0.001 0.000 2.565 126 S HA 0.190 4.659 4.470 -0.001 0.000 0.290 126 S C 0.205 174.804 174.600 -0.001 0.000 1.150 126 S CA -0.389 57.810 58.200 -0.001 0.000 1.058 126 S CB 1.856 65.055 63.200 -0.001 0.000 1.032 126 S HN 0.157 8.467 8.310 -0.001 0.000 0.510 127 S N 2.356 118.056 115.700 -0.001 0.000 2.336 127 S HA 0.089 4.559 4.470 -0.001 0.000 0.216 127 S C 0.584 175.183 174.600 -0.001 0.000 1.032 127 S CA 0.807 59.006 58.200 -0.001 0.000 0.973 127 S CB 0.476 63.675 63.200 -0.001 0.000 0.888 127 S HN 0.447 8.756 8.310 -0.001 0.000 0.455 128 G N 0.000 108.799 108.800 -0.002 0.000 5.446 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 128 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 128 G HN 0.000 8.289 8.290 -0.002 0.000 0.925