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 1pc2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEAVLNELVS VEDLLKFEKK FQSEKAAGSV SKSTQFEYAW CLVRSKYNDD DATA SEQUENCE IRKGIVLLEE LLPKGSKEEQ RDYVFYLAVG NYRLKEYEKA LKYVRGLLQT DATA SEQUENCE EPQNNQAKEL ERLIDKAMKK DGLVGMAIVG GMALGVAGLA GLIGLEHHHH DATA SEQUENCE 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 4.484 4.480 0.006 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.303 55.300 0.006 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 E N 3.860 124.063 120.200 0.006 0.000 1.896 2 E HA -0.043 4.318 4.350 0.018 0.000 0.276 2 E C -1.050 175.560 176.600 0.017 0.000 1.171 2 E CA -0.401 56.005 56.400 0.011 0.000 1.118 2 E CB -1.325 28.374 29.700 -0.001 0.000 1.077 2 E HN 0.372 8.732 8.360 -0.001 0.000 0.452 3 A N 3.185 126.018 122.820 0.022 0.000 2.451 3 A HA -0.007 4.324 4.320 0.019 0.000 0.266 3 A C -0.511 177.093 177.584 0.032 0.000 1.119 3 A CA -0.008 52.044 52.037 0.024 0.000 0.786 3 A CB 0.464 19.478 19.000 0.023 0.000 1.061 3 A HN 0.081 8.211 8.150 0.023 0.033 0.503 4 V N 3.915 123.849 119.914 0.033 0.000 2.415 4 V HA -0.161 3.990 4.120 0.052 0.000 0.267 4 V C -0.065 176.054 176.094 0.041 0.000 1.042 4 V CA 0.407 62.733 62.300 0.043 0.000 1.000 4 V CB 0.035 31.884 31.823 0.043 0.000 1.015 4 V HN 0.138 8.345 8.190 0.027 0.000 0.478 5 L N 7.458 128.709 121.223 0.047 0.000 2.472 5 L HA 0.157 4.518 4.340 0.034 0.000 0.260 5 L C 0.861 177.754 176.870 0.038 0.000 1.209 5 L CA -0.492 54.372 54.840 0.040 0.000 0.817 5 L CB 0.524 42.609 42.059 0.044 0.000 1.106 5 L HN 0.137 8.400 8.230 0.055 0.000 0.479 6 N N 1.159 119.877 118.700 0.030 0.000 3.103 6 N HA -0.052 4.704 4.740 0.027 0.000 0.305 6 N C -1.179 174.346 175.510 0.024 0.000 1.232 6 N CA 0.154 53.220 53.050 0.025 0.000 1.190 6 N CB -0.957 37.542 38.487 0.019 0.000 1.461 6 N HN 0.341 8.738 8.380 0.028 0.000 0.538 7 E N 1.731 121.949 120.200 0.030 0.000 2.378 7 E HA 0.039 4.398 4.350 0.015 0.000 0.283 7 E C -0.838 175.781 176.600 0.032 0.000 0.979 7 E CA -0.234 56.181 56.400 0.025 0.000 0.795 7 E CB 2.213 31.930 29.700 0.028 0.000 1.221 7 E HN -0.347 7.981 8.360 0.038 0.054 0.428 8 L N 2.272 123.505 121.223 0.017 0.000 1.909 8 L HA -0.067 4.292 4.340 0.032 0.000 0.216 8 L C -0.016 176.873 176.870 0.030 0.000 1.097 8 L CA 1.122 55.973 54.840 0.018 0.000 0.777 8 L CB 0.119 42.169 42.059 -0.015 0.000 0.887 8 L HN -0.036 8.196 8.230 0.003 0.000 0.432 9 V N -2.338 117.581 119.914 0.008 0.000 2.610 9 V HA 0.118 4.260 4.120 0.037 0.000 0.298 9 V C -1.316 174.782 176.094 0.007 0.000 1.067 9 V CA -1.155 61.148 62.300 0.005 0.000 0.894 9 V CB 1.991 33.780 31.823 -0.057 0.000 1.015 9 V HN -0.506 7.680 8.190 -0.006 0.000 0.432 10 S N 6.655 122.371 115.700 0.027 0.000 2.549 10 S HA -0.092 4.394 4.470 0.026 0.000 0.286 10 S C 1.218 175.832 174.600 0.024 0.000 1.314 10 S CA -0.036 58.181 58.200 0.029 0.000 1.062 10 S CB 1.063 64.288 63.200 0.042 0.000 0.865 10 S HN -0.003 8.332 8.310 0.043 0.000 0.498 11 V N 4.391 124.321 119.914 0.027 0.000 2.527 11 V HA -0.448 3.684 4.120 0.020 0.000 0.255 11 V C 1.095 177.205 176.094 0.028 0.000 1.081 11 V CA 3.003 65.318 62.300 0.026 0.000 1.092 11 V CB -0.217 31.625 31.823 0.032 0.000 0.673 11 V HN 0.372 8.580 8.190 0.030 0.000 0.470 12 E N -2.149 118.072 120.200 0.035 0.000 2.047 12 E HA -0.391 3.982 4.350 0.038 0.000 0.191 12 E C 1.923 178.561 176.600 0.062 0.000 0.987 12 E CA 3.273 59.699 56.400 0.044 0.000 0.799 12 E CB -0.994 28.733 29.700 0.045 0.000 0.752 12 E HN -0.172 8.170 8.360 0.035 0.038 0.449 13 D N 0.320 120.761 120.400 0.069 0.000 2.144 13 D HA -0.215 4.528 4.640 0.172 0.000 0.199 13 D C 2.413 178.745 176.300 0.055 0.000 0.984 13 D CA 2.993 57.057 54.000 0.107 0.000 0.834 13 D CB 0.231 41.092 40.800 0.103 0.000 0.955 13 D HN -0.616 7.709 8.370 0.058 0.080 0.465 14 L N -0.682 120.528 121.223 -0.021 0.000 2.027 14 L HA -0.375 3.841 4.340 -0.206 0.000 0.206 14 L C 1.917 178.809 176.870 0.036 0.000 1.074 14 L CA 2.990 57.782 54.840 -0.080 0.000 0.745 14 L CB 0.236 42.240 42.059 -0.090 0.000 0.898 14 L HN -0.333 7.882 8.230 -0.010 0.009 0.433 15 L N -3.107 118.147 121.223 0.053 0.000 2.217 15 L HA -0.335 4.065 4.340 0.101 0.000 0.211 15 L C 1.832 178.757 176.870 0.092 0.000 1.107 15 L CA 2.411 57.297 54.840 0.077 0.000 0.783 15 L CB -0.628 41.458 42.059 0.045 0.000 0.919 15 L HN 0.104 8.355 8.230 0.035 0.000 0.442 16 K N 1.010 121.464 120.400 0.090 0.000 2.020 16 K HA -0.425 3.903 4.320 0.014 0.000 0.212 16 K C 2.306 178.923 176.600 0.028 0.000 1.050 16 K CA 3.639 59.957 56.287 0.051 0.000 0.929 16 K CB -0.386 32.158 32.500 0.074 0.000 0.714 16 K HN 0.315 8.487 8.250 0.087 0.130 0.443 17 F N -3.003 116.985 119.950 0.063 0.000 2.293 17 F HA -0.243 4.363 4.527 0.132 0.000 0.300 17 F C 2.028 177.915 175.800 0.145 0.000 1.086 17 F CA 3.487 61.559 58.000 0.120 0.000 1.375 17 F CB 0.141 39.205 39.000 0.107 0.000 1.045 17 F HN -0.707 7.823 8.300 0.384 0.000 0.516 18 E N 0.401 120.769 120.200 0.279 0.000 2.107 18 E HA -0.374 3.960 4.350 -0.027 0.000 0.191 18 E C 2.174 178.822 176.600 0.080 0.000 0.982 18 E CA 3.218 59.701 56.400 0.138 0.000 0.809 18 E CB -0.235 29.566 29.700 0.167 0.000 0.756 18 E HN -0.588 7.774 8.360 0.258 0.153 0.459 19 K N -1.296 119.139 120.400 0.058 0.000 2.044 19 K HA -0.364 3.968 4.320 0.020 0.000 0.210 19 K C 2.230 178.832 176.600 0.003 0.000 1.049 19 K CA 3.243 59.540 56.287 0.017 0.000 0.927 19 K CB -0.500 31.994 32.500 -0.009 0.000 0.713 19 K HN 0.374 8.456 8.250 0.067 0.208 0.443 20 K N -1.070 119.325 120.400 -0.009 0.000 2.032 20 K HA -0.310 3.980 4.320 -0.050 0.000 0.209 20 K C 2.151 178.748 176.600 -0.004 0.000 1.048 20 K CA 3.224 59.497 56.287 -0.023 0.000 0.927 20 K CB -0.154 32.322 32.500 -0.041 0.000 0.712 20 K HN -0.868 7.369 8.250 -0.022 0.000 0.441 21 F N 0.551 120.432 119.950 -0.115 0.000 2.192 21 F HA -0.290 4.289 4.527 -0.142 -0.136 0.301 21 F C 2.350 178.051 175.800 -0.164 0.000 1.079 21 F CA 3.106 60.992 58.000 -0.190 0.000 1.303 21 F CB 0.078 38.815 39.000 -0.438 0.000 1.024 21 F HN -0.490 7.911 8.300 0.169 0.000 0.494 22 Q N -0.822 118.979 119.800 0.002 0.000 2.020 22 Q HA -0.282 4.018 4.340 -0.067 0.000 0.198 22 Q C 2.725 178.645 176.000 -0.133 0.000 0.974 22 Q CA 2.996 58.767 55.803 -0.054 0.000 0.829 22 Q CB -0.336 28.412 28.738 0.016 0.000 0.894 22 Q HN -0.010 8.183 8.270 0.078 0.124 0.433 23 S N 1.051 116.692 115.700 -0.098 0.000 2.353 23 S HA -0.373 4.048 4.470 -0.081 0.000 0.222 23 S C 2.346 176.866 174.600 -0.134 0.000 1.035 23 S CA 4.298 62.441 58.200 -0.095 0.000 1.025 23 S CB -0.276 62.883 63.200 -0.069 0.000 0.902 23 S HN 0.052 8.322 8.310 -0.066 0.000 0.440 24 E N 1.212 121.311 120.200 -0.168 0.000 2.038 24 E HA -0.345 3.925 4.350 -0.133 0.000 0.195 24 E C 2.207 178.653 176.600 -0.258 0.000 1.000 24 E CA 2.955 59.241 56.400 -0.190 0.000 0.803 24 E CB -0.354 29.228 29.700 -0.197 0.000 0.750 24 E HN 0.096 8.363 8.360 -0.155 0.000 0.448 25 K N -0.150 119.999 120.400 -0.418 0.000 2.103 25 K HA -0.307 3.899 4.320 -0.387 -0.118 0.207 25 K C 2.743 179.206 176.600 -0.228 0.000 1.048 25 K CA 2.821 58.856 56.287 -0.420 0.000 0.930 25 K CB -0.053 32.054 32.500 -0.655 0.000 0.716 25 K HN -0.433 7.498 8.250 -0.532 0.000 0.444 26 A N -0.970 121.741 122.820 -0.182 0.000 1.948 26 A HA -0.219 4.043 4.320 -0.096 0.000 0.220 26 A C 1.133 178.660 177.584 -0.095 0.000 1.177 26 A CA 2.680 54.651 52.037 -0.111 0.000 0.636 26 A CB -0.794 18.154 19.000 -0.086 0.000 0.815 26 A HN 0.589 8.418 8.150 -0.203 0.199 0.449 27 A N -2.976 119.782 122.820 -0.103 0.000 2.178 27 A HA -0.148 4.134 4.320 -0.064 0.000 0.218 27 A C 0.367 177.905 177.584 -0.078 0.000 1.157 27 A CA 0.413 52.403 52.037 -0.080 0.000 0.689 27 A CB 0.207 19.160 19.000 -0.079 0.000 0.787 27 A HN -0.268 7.697 8.150 -0.123 0.111 0.465 28 G N -4.275 104.466 108.800 -0.098 0.000 2.144 28 G HA2 -0.296 3.635 3.960 -0.087 0.000 0.218 28 G HA3 -0.296 3.625 3.960 -0.065 0.000 0.218 28 G C -0.644 174.199 174.900 -0.095 0.000 0.988 28 G CA -0.345 44.704 45.100 -0.085 0.000 0.659 28 G HN 0.205 8.180 8.290 -0.123 0.241 0.522 29 S N -0.897 114.729 115.700 -0.124 0.000 2.570 29 S HA 0.255 4.659 4.470 -0.110 0.000 0.270 29 S C -2.033 172.461 174.600 -0.178 0.000 1.149 29 S CA -0.822 57.306 58.200 -0.120 0.000 0.837 29 S CB 1.598 64.752 63.200 -0.077 0.000 1.124 29 S HN -0.603 7.577 8.310 -0.140 0.046 0.465 30 V N 1.688 121.502 119.914 -0.167 0.000 2.623 30 V HA 0.298 4.277 4.120 -0.234 0.000 0.304 30 V C -0.949 175.097 176.094 -0.080 0.000 1.054 30 V CA -1.085 61.093 62.300 -0.204 0.000 0.882 30 V CB 3.222 34.842 31.823 -0.339 0.000 1.002 30 V HN 0.179 8.298 8.190 -0.119 0.000 0.424 31 S N 6.243 121.920 115.700 -0.038 0.000 2.549 31 S HA 0.062 4.545 4.470 0.021 0.000 0.279 31 S C 1.227 175.865 174.600 0.062 0.000 1.321 31 S CA 0.083 58.298 58.200 0.025 0.000 1.054 31 S CB 1.110 64.339 63.200 0.048 0.000 0.899 31 S HN 0.260 8.536 8.310 -0.057 0.000 0.497 32 K N 4.844 125.291 120.400 0.078 0.000 2.152 32 K HA -0.388 3.893 4.320 -0.065 0.000 0.206 32 K C 2.315 179.055 176.600 0.232 0.000 1.048 32 K CA 3.577 59.906 56.287 0.069 0.000 0.933 32 K CB -0.415 32.180 32.500 0.158 0.000 0.721 32 K HN 0.753 9.050 8.250 0.079 0.000 0.447 33 S N -1.866 114.003 115.700 0.280 0.000 2.365 33 S HA -0.271 4.461 4.470 0.436 0.000 0.225 33 S C 1.511 176.311 174.600 0.333 0.000 1.039 33 S CA 3.786 62.186 58.200 0.333 0.000 1.033 33 S CB -0.669 62.667 63.200 0.228 0.000 0.887 33 S HN 0.013 8.424 8.310 0.210 0.024 0.447 34 T N 3.777 118.492 114.554 0.268 0.000 2.821 34 T HA -0.366 4.249 4.350 0.442 0.000 0.267 34 T C 1.835 176.734 174.700 0.332 0.000 1.046 34 T CA 4.591 66.891 62.100 0.334 0.000 1.139 34 T CB -0.304 68.713 68.868 0.249 0.000 0.871 34 T HN -0.691 7.670 8.240 0.203 0.000 0.454 35 Q N 1.933 121.855 119.800 0.203 0.000 2.135 35 Q HA -0.307 4.162 4.340 0.214 0.000 0.204 35 Q C 2.367 178.349 176.000 -0.030 0.000 0.981 35 Q CA 3.337 59.186 55.803 0.078 0.000 0.856 35 Q CB -0.479 28.179 28.738 -0.134 0.000 0.902 35 Q HN -0.599 7.693 8.270 0.155 0.071 0.425 36 F N -0.915 119.070 119.950 0.059 0.000 2.098 36 F HA -0.387 4.057 4.527 -0.138 0.000 0.294 36 F C 2.171 177.985 175.800 0.024 0.000 1.107 36 F CA 3.831 61.803 58.000 -0.046 0.000 1.234 36 F CB -0.078 38.877 39.000 -0.075 0.000 1.002 36 F HN 0.315 8.591 8.300 0.117 0.094 0.472 37 E N -2.313 118.087 120.200 0.333 0.000 2.347 37 E HA -0.301 4.245 4.350 0.327 0.000 0.196 37 E C 2.478 179.191 176.600 0.190 0.000 1.008 37 E CA 1.957 58.534 56.400 0.294 0.000 0.852 37 E CB -0.630 29.231 29.700 0.267 0.000 0.783 37 E HN -0.053 8.541 8.360 0.390 0.000 0.505 38 Y N 1.294 121.640 120.300 0.075 0.000 2.337 38 Y HA -0.294 4.217 4.550 -0.065 0.000 0.293 38 Y C 0.814 176.619 175.900 -0.158 0.000 1.123 38 Y CA 2.500 60.571 58.100 -0.049 0.000 1.201 38 Y CB -0.094 38.341 38.460 -0.043 0.000 1.011 38 Y HN 0.067 8.391 8.280 0.339 0.159 0.545 39 A N 0.366 123.064 122.820 -0.204 0.000 1.929 39 A HA -0.335 3.706 4.320 -0.464 0.000 0.216 39 A C 0.868 178.310 177.584 -0.237 0.000 1.176 39 A CA 2.775 54.639 52.037 -0.289 0.000 0.628 39 A CB -0.826 18.088 19.000 -0.143 0.000 0.816 39 A HN -0.455 7.691 8.150 -0.006 0.000 0.444 40 W N -0.653 120.474 121.300 -0.288 0.000 2.333 40 W HA -0.409 4.108 4.660 -0.238 0.000 0.316 40 W C 1.253 177.639 176.519 -0.223 0.000 1.215 40 W CA 3.104 60.283 57.345 -0.276 0.000 1.278 40 W CB -1.059 28.192 29.460 -0.348 0.000 1.154 40 W HN -0.570 7.632 8.180 0.036 0.000 0.486 41 C N -2.825 115.702 119.300 -1.287 0.000 2.403 41 C HA -0.569 2.887 4.460 -1.675 0.000 0.277 41 C C 1.349 175.947 174.990 -0.653 0.000 1.248 41 C CA 5.093 63.326 59.018 -1.308 0.000 1.762 41 C CB -0.034 27.063 27.740 -1.072 0.000 2.014 41 C HN -0.820 6.796 8.230 -1.023 0.000 0.486 42 L N -2.646 118.238 121.223 -0.565 0.000 2.095 42 L HA -0.254 3.890 4.340 -0.327 0.000 0.204 42 L C 2.283 179.014 176.870 -0.231 0.000 1.080 42 L CA 2.948 57.556 54.840 -0.388 0.000 0.759 42 L CB 0.179 41.954 42.059 -0.474 0.000 0.914 42 L HN -0.897 6.848 8.230 -0.649 0.096 0.439 43 V N -1.837 117.964 119.914 -0.188 0.000 2.660 43 V HA -0.458 3.624 4.120 -0.063 0.000 0.257 43 V C 0.629 176.708 176.094 -0.025 0.000 1.088 43 V CA 3.565 65.828 62.300 -0.061 0.000 1.106 43 V CB -0.840 31.002 31.823 0.031 0.000 0.686 43 V HN 0.588 8.517 8.190 -0.234 0.121 0.481 44 R N -3.705 116.755 120.500 -0.066 0.000 2.633 44 R HA 0.069 4.419 4.340 0.016 0.000 0.348 44 R C -0.970 175.287 176.300 -0.070 0.000 1.100 44 R CA -1.083 55.004 56.100 -0.022 0.000 1.068 44 R CB -0.236 30.089 30.300 0.041 0.000 1.351 44 R HN -0.669 7.336 8.270 -0.165 0.166 0.575 45 S N 0.232 115.881 115.700 -0.084 0.000 2.617 45 S HA 0.046 4.481 4.470 -0.060 0.000 0.269 45 S C 0.397 174.964 174.600 -0.056 0.000 1.292 45 S CA -0.759 57.410 58.200 -0.053 0.000 1.010 45 S CB 1.649 64.837 63.200 -0.019 0.000 0.944 45 S HN -0.092 8.002 8.310 -0.090 0.161 0.536 46 K N 1.183 121.526 120.400 -0.095 0.000 2.486 46 K HA -0.140 4.063 4.320 -0.196 0.000 0.194 46 K C -1.064 175.271 176.600 -0.441 0.000 1.033 46 K CA 1.090 57.210 56.287 -0.279 0.000 1.004 46 K CB 0.327 32.594 32.500 -0.388 0.000 0.798 46 K HN 0.319 8.552 8.250 -0.029 0.000 0.495 47 Y N -3.400 116.864 120.300 -0.061 0.000 2.387 47 Y HA 0.039 4.559 4.550 -0.050 0.000 0.336 47 Y C 0.742 176.602 175.900 -0.066 0.000 1.067 47 Y CA -1.008 57.057 58.100 -0.058 0.000 1.114 47 Y CB 2.096 40.520 38.460 -0.059 0.000 1.208 47 Y HN -0.608 7.663 8.280 0.098 0.069 0.458 48 N N 3.271 122.018 118.700 0.077 0.000 2.135 48 N HA -0.365 4.365 4.740 -0.016 0.000 0.186 48 N C 0.849 176.367 175.510 0.013 0.000 1.027 48 N CA 4.073 57.131 53.050 0.013 0.000 0.849 48 N CB -0.040 38.442 38.487 -0.007 0.000 1.002 48 N HN 0.505 8.940 8.380 0.090 0.000 0.425 49 D N -1.768 118.650 120.400 0.030 0.000 2.190 49 D HA -0.245 4.385 4.640 -0.016 0.000 0.200 49 D C 1.589 177.872 176.300 -0.028 0.000 0.992 49 D CA 3.000 56.997 54.000 -0.006 0.000 0.854 49 D CB -0.755 40.037 40.800 -0.014 0.000 0.936 49 D HN 0.285 8.691 8.370 0.060 0.000 0.462 50 D N -1.684 118.708 120.400 -0.013 0.000 2.219 50 D HA -0.179 4.405 4.640 -0.093 0.000 0.205 50 D C 2.155 178.400 176.300 -0.092 0.000 0.970 50 D CA 2.849 56.811 54.000 -0.064 0.000 0.851 50 D CB -0.266 40.512 40.800 -0.036 0.000 0.943 50 D HN 0.257 8.628 8.370 0.045 0.025 0.488 51 I N 0.278 120.810 120.570 -0.062 0.000 2.333 51 I HA -0.404 3.711 4.170 -0.091 0.000 0.246 51 I C 1.515 177.594 176.117 -0.064 0.000 1.106 51 I CA 3.626 64.885 61.300 -0.070 0.000 1.411 51 I CB -0.147 37.822 38.000 -0.052 0.000 1.082 51 I HN 0.148 8.187 8.210 -0.034 0.150 0.420 52 R N -1.225 119.244 120.500 -0.051 0.000 2.139 52 R HA -0.442 3.876 4.340 -0.037 0.000 0.243 52 R C 2.375 178.645 176.300 -0.050 0.000 1.145 52 R CA 3.966 60.041 56.100 -0.042 0.000 0.976 52 R CB -0.471 29.810 30.300 -0.032 0.000 0.866 52 R HN -0.169 8.003 8.270 -0.043 0.072 0.449 53 K N -0.455 119.904 120.400 -0.069 0.000 2.098 53 K HA -0.121 4.163 4.320 -0.059 0.000 0.203 53 K C 2.027 178.563 176.600 -0.106 0.000 1.051 53 K CA 2.530 58.770 56.287 -0.080 0.000 0.957 53 K CB -0.078 32.367 32.500 -0.092 0.000 0.738 53 K HN -0.528 7.558 8.250 -0.073 0.119 0.447 54 G N -0.786 107.930 108.800 -0.139 0.000 2.432 54 G HA2 -0.225 3.610 3.960 -0.209 0.000 0.219 54 G HA3 -0.225 3.629 3.960 -0.178 0.000 0.219 54 G C 1.465 176.307 174.900 -0.097 0.000 1.135 54 G CA 2.082 47.085 45.100 -0.162 0.000 0.767 54 G HN -0.180 7.951 8.290 -0.135 0.077 0.550 55 I N 1.633 122.161 120.570 -0.071 0.000 2.286 55 I HA -0.477 3.664 4.170 -0.050 0.000 0.245 55 I C 1.172 177.265 176.117 -0.040 0.000 1.104 55 I CA 3.934 65.203 61.300 -0.051 0.000 1.397 55 I CB 0.162 38.136 38.000 -0.043 0.000 1.072 55 I HN 0.455 8.500 8.210 -0.072 0.122 0.417 56 V N 1.172 121.063 119.914 -0.038 0.000 2.343 56 V HA -0.388 3.730 4.120 -0.004 0.000 0.247 56 V C 2.407 178.477 176.094 -0.039 0.000 1.051 56 V CA 3.948 66.234 62.300 -0.024 0.000 1.036 56 V CB -0.609 31.200 31.823 -0.023 0.000 0.654 56 V HN -0.787 7.376 8.190 -0.045 0.000 0.451 57 L N -1.394 119.791 121.223 -0.064 0.000 1.997 57 L HA -0.472 3.822 4.340 -0.077 0.000 0.216 57 L C 2.605 179.402 176.870 -0.123 0.000 1.074 57 L CA 3.472 58.259 54.840 -0.089 0.000 0.763 57 L CB -0.515 41.484 42.059 -0.100 0.000 0.890 57 L HN -0.004 8.184 8.230 -0.069 0.000 0.434 58 L N -3.268 117.898 121.223 -0.095 0.000 2.072 58 L HA -0.434 3.801 4.340 -0.176 0.000 0.205 58 L C 1.994 178.860 176.870 -0.006 0.000 1.079 58 L CA 2.938 57.736 54.840 -0.070 0.000 0.752 58 L CB -0.451 41.622 42.059 0.023 0.000 0.906 58 L HN -0.680 7.504 8.230 -0.076 0.000 0.436 59 E N -0.596 119.610 120.200 0.010 0.000 2.097 59 E HA -0.432 3.984 4.350 0.110 0.000 0.196 59 E C 1.817 178.451 176.600 0.057 0.000 1.000 59 E CA 3.170 59.608 56.400 0.064 0.000 0.804 59 E CB -0.039 29.698 29.700 0.062 0.000 0.740 59 E HN -0.070 8.223 8.360 -0.011 0.060 0.454 60 E N -4.266 115.938 120.200 0.007 0.000 2.208 60 E HA -0.124 4.242 4.350 0.027 0.000 0.193 60 E C 2.074 178.667 176.600 -0.013 0.000 0.988 60 E CA 1.756 58.156 56.400 0.001 0.000 0.828 60 E CB 0.253 29.939 29.700 -0.024 0.000 0.763 60 E HN -0.244 8.100 8.360 -0.017 0.006 0.478 61 L N -1.231 119.949 121.223 -0.072 0.000 2.179 61 L HA -0.262 4.013 4.340 -0.108 0.000 0.208 61 L C 2.042 178.989 176.870 0.128 0.000 1.096 61 L CA 2.141 56.915 54.840 -0.110 0.000 0.779 61 L CB -0.134 41.615 42.059 -0.517 0.000 0.922 61 L HN -0.733 7.303 8.230 -0.098 0.135 0.443 62 L N -0.828 120.515 121.223 0.200 0.000 1.971 62 L HA -0.269 4.390 4.340 0.531 0.000 0.215 62 L C 0.446 177.461 176.870 0.242 0.000 1.072 62 L CA 6.226 61.264 54.840 0.330 0.000 0.758 62 L CB -3.115 39.122 42.059 0.296 0.000 0.889 62 L HN 0.083 8.397 8.230 0.140 0.000 0.433 63 P HA -0.179 4.317 4.420 0.126 0.000 0.219 63 P C -0.075 177.301 177.300 0.126 0.000 1.146 63 P CA 1.886 65.062 63.100 0.127 0.000 0.808 63 P CB -0.585 31.170 31.700 0.092 0.000 0.779 64 K N -4.590 115.892 120.400 0.137 0.000 2.400 64 K HA 0.031 4.414 4.320 0.105 0.000 0.194 64 K C 0.412 177.133 176.600 0.201 0.000 1.033 64 K CA -0.160 56.207 56.287 0.132 0.000 1.021 64 K CB 0.166 32.720 32.500 0.089 0.000 0.808 64 K HN -0.564 7.615 8.250 0.135 0.152 0.505 65 G N -1.648 107.324 108.800 0.286 0.000 2.434 65 G HA2 0.293 4.547 3.960 0.327 0.000 0.330 65 G HA3 0.293 4.590 3.960 0.561 0.000 0.330 65 G C -1.366 173.661 174.900 0.212 0.000 1.155 65 G CA -1.248 44.064 45.100 0.354 0.000 0.917 65 G HN -0.473 7.799 8.290 0.289 0.191 0.493 66 S N 0.243 116.031 115.700 0.147 0.000 2.602 66 S HA -0.045 4.476 4.470 0.085 0.000 0.257 66 S C 1.325 175.961 174.600 0.060 0.000 1.250 66 S CA 0.394 58.644 58.200 0.083 0.000 0.986 66 S CB 1.015 64.246 63.200 0.052 0.000 1.040 66 S HN 0.697 9.683 8.310 0.154 -0.584 0.562 67 K N -0.374 120.046 120.400 0.033 0.000 2.103 67 K HA -0.250 4.198 4.320 0.038 -0.105 0.204 67 K C 2.270 178.857 176.600 -0.021 0.000 1.052 67 K CA 3.282 59.581 56.287 0.019 0.000 0.945 67 K CB -0.241 32.269 32.500 0.016 0.000 0.722 67 K HN 0.449 8.717 8.250 0.030 0.000 0.443 68 E N 0.043 120.218 120.200 -0.041 0.000 2.046 68 E HA -0.202 4.100 4.350 -0.079 0.000 0.190 68 E C 2.038 178.526 176.600 -0.187 0.000 0.982 68 E CA 3.395 59.742 56.400 -0.088 0.000 0.800 68 E CB -1.085 28.572 29.700 -0.072 0.000 0.756 68 E HN 0.241 8.587 8.360 -0.023 0.000 0.449 69 E N -1.823 118.259 120.200 -0.197 0.000 2.160 69 E HA -0.309 3.708 4.350 -0.555 0.000 0.195 69 E C 2.604 178.684 176.600 -0.865 0.000 0.991 69 E CA 3.009 59.132 56.400 -0.461 0.000 0.810 69 E CB -0.547 29.096 29.700 -0.094 0.000 0.742 69 E HN 0.242 8.545 8.360 -0.096 0.000 0.466 70 Q N -1.374 118.248 119.800 -0.296 0.000 2.083 70 Q HA -0.351 4.021 4.340 0.052 0.000 0.198 70 Q C 2.150 178.075 176.000 -0.126 0.000 0.969 70 Q CA 3.369 59.116 55.803 -0.094 0.000 0.838 70 Q CB -0.101 28.695 28.738 0.096 0.000 0.900 70 Q HN -0.456 7.618 8.270 -0.127 0.120 0.436 71 R N -1.195 119.229 120.500 -0.125 0.000 2.139 71 R HA -0.384 3.969 4.340 0.022 0.000 0.243 71 R C 2.515 178.773 176.300 -0.070 0.000 1.145 71 R CA 4.010 60.077 56.100 -0.056 0.000 0.976 71 R CB -0.223 30.036 30.300 -0.068 0.000 0.866 71 R HN -0.439 7.664 8.270 -0.131 0.088 0.449 72 D N -0.460 119.791 120.400 -0.247 0.000 2.110 72 D HA -0.146 4.450 4.640 -0.074 0.000 0.202 72 D C 2.441 178.838 176.300 0.162 0.000 0.975 72 D CA 4.056 57.969 54.000 -0.146 0.000 0.839 72 D CB -0.205 40.408 40.800 -0.311 0.000 0.996 72 D HN -0.639 7.459 8.370 -0.425 0.018 0.464 73 Y N -1.024 119.411 120.300 0.225 0.000 2.224 73 Y HA -0.281 4.540 4.550 0.450 0.000 0.289 73 Y C 2.216 178.265 175.900 0.248 0.000 1.146 73 Y CA 1.212 59.498 58.100 0.311 0.000 1.182 73 Y CB -0.981 37.650 38.460 0.285 0.000 0.983 73 Y HN -0.634 7.095 8.280 -0.918 0.000 0.524 74 V N -0.214 119.872 119.914 0.287 0.000 2.332 74 V HA -0.547 3.649 4.120 0.127 0.000 0.248 74 V C 1.576 177.750 176.094 0.133 0.000 1.055 74 V CA 4.852 67.271 62.300 0.199 0.000 1.038 74 V CB -0.324 31.639 31.823 0.232 0.000 0.651 74 V HN 0.687 8.868 8.190 0.205 0.132 0.450 75 F N -0.155 119.802 119.950 0.012 0.000 2.126 75 F HA -0.415 4.065 4.527 -0.079 0.000 0.299 75 F C 1.080 176.787 175.800 -0.155 0.000 1.096 75 F CA 4.119 62.049 58.000 -0.116 0.000 1.255 75 F CB 0.020 38.868 39.000 -0.252 0.000 0.997 75 F HN -0.895 7.481 8.300 0.289 0.097 0.479 76 Y N -3.080 117.336 120.300 0.193 0.000 2.242 76 Y HA -0.381 4.233 4.550 0.107 0.000 0.291 76 Y C 1.827 177.688 175.900 -0.064 0.000 1.137 76 Y CA 3.860 62.020 58.100 0.099 0.000 1.181 76 Y CB -0.273 38.298 38.460 0.185 0.000 0.989 76 Y HN -0.946 7.513 8.280 0.433 0.081 0.527 77 L N -1.012 120.214 121.223 0.004 0.000 2.046 77 L HA -0.526 3.723 4.340 -0.151 0.000 0.208 77 L C 1.980 178.707 176.870 -0.239 0.000 1.077 77 L CA 3.368 58.057 54.840 -0.250 0.000 0.747 77 L CB -0.597 41.020 42.059 -0.738 0.000 0.896 77 L HN -0.128 8.146 8.230 0.072 0.000 0.432 78 A N -2.051 120.636 122.820 -0.223 0.000 1.972 78 A HA -0.362 3.959 4.320 0.001 0.000 0.219 78 A C 2.138 179.664 177.584 -0.096 0.000 1.169 78 A CA 2.988 54.956 52.037 -0.115 0.000 0.635 78 A CB -0.677 18.225 19.000 -0.164 0.000 0.810 78 A HN -0.328 7.680 8.150 -0.236 0.000 0.446 79 V N -2.185 117.628 119.914 -0.167 0.000 2.488 79 V HA -0.461 3.678 4.120 0.031 0.000 0.246 79 V C 1.926 178.055 176.094 0.059 0.000 1.046 79 V CA 3.669 65.945 62.300 -0.039 0.000 1.053 79 V CB -0.164 31.602 31.823 -0.094 0.000 0.679 79 V HN -0.708 7.219 8.190 -0.251 0.113 0.458 80 G N -1.093 107.721 108.800 0.024 0.000 2.394 80 G HA2 -0.321 3.650 3.960 0.018 0.000 0.215 80 G HA3 -0.321 3.641 3.960 0.003 0.000 0.215 80 G C 0.963 175.852 174.900 -0.019 0.000 1.165 80 G CA 2.080 47.186 45.100 0.010 0.000 0.784 80 G HN 0.323 8.533 8.290 0.001 0.081 0.535 81 N N 0.577 119.270 118.700 -0.012 0.000 2.354 81 N HA -0.158 4.554 4.740 -0.045 0.000 0.179 81 N C 1.639 177.134 175.510 -0.025 0.000 1.021 81 N CA 1.939 54.980 53.050 -0.016 0.000 0.887 81 N CB 0.180 38.687 38.487 0.035 0.000 0.974 81 N HN -0.102 8.266 8.380 -0.020 0.000 0.437 82 Y N 0.525 120.769 120.300 -0.094 0.000 2.165 82 Y HA -0.309 4.182 4.550 -0.098 0.000 0.286 82 Y C 1.124 176.933 175.900 -0.152 0.000 1.155 82 Y CA 2.986 61.028 58.100 -0.096 0.000 1.164 82 Y CB 0.307 38.740 38.460 -0.045 0.000 0.978 82 Y HN -0.369 7.975 8.280 0.141 0.020 0.513 83 R N -3.042 117.228 120.500 -0.383 0.000 2.093 83 R HA -0.210 3.709 4.340 -0.703 0.000 0.224 83 R C 2.332 178.426 176.300 -0.342 0.000 1.101 83 R CA 2.408 58.235 56.100 -0.456 0.000 0.979 83 R CB -0.115 30.045 30.300 -0.233 0.000 0.877 83 R HN -0.764 7.432 8.270 -0.123 0.000 0.441 84 L N -0.533 120.542 121.223 -0.246 0.000 2.949 84 L HA -0.076 4.162 4.340 -0.170 0.000 0.263 84 L C -0.367 176.337 176.870 -0.277 0.000 1.190 84 L CA 0.534 55.254 54.840 -0.201 0.000 1.022 84 L CB -1.969 40.013 42.059 -0.128 0.000 1.313 84 L HN -0.372 7.671 8.230 -0.192 0.072 0.413 85 K N -1.963 118.170 120.400 -0.445 0.000 4.104 85 K HA -0.480 3.309 4.320 -0.885 0.000 0.367 85 K C -0.594 175.539 176.600 -0.778 0.000 0.615 85 K CA 2.466 58.374 56.287 -0.631 0.000 1.598 85 K CB -0.823 31.511 32.500 -0.277 0.000 1.261 85 K HN 0.507 8.312 8.250 -0.474 0.160 0.503 86 E N 0.181 120.148 120.200 -0.389 0.000 2.481 86 E HA -0.240 4.034 4.350 -0.126 0.000 0.240 86 E C 0.800 177.274 176.600 -0.211 0.000 1.193 86 E CA 0.461 56.737 56.400 -0.207 0.000 0.955 86 E CB -1.364 28.287 29.700 -0.081 0.000 1.006 86 E HN 0.166 8.207 8.360 -0.286 0.147 0.483 87 Y N 5.164 125.505 120.300 0.067 0.000 2.269 87 Y HA -0.314 4.335 4.550 0.165 0.000 0.294 87 Y C 1.700 177.650 175.900 0.084 0.000 1.120 87 Y CA 3.660 61.822 58.100 0.104 0.000 1.159 87 Y CB 0.165 38.677 38.460 0.087 0.000 1.024 87 Y HN -0.178 8.100 8.280 -0.003 0.000 0.532 88 E N -1.159 119.168 120.200 0.212 0.000 2.072 88 E HA -0.412 4.012 4.350 0.124 0.000 0.191 88 E C 2.027 178.688 176.600 0.103 0.000 0.985 88 E CA 3.224 59.701 56.400 0.128 0.000 0.801 88 E CB -0.781 28.973 29.700 0.091 0.000 0.750 88 E HN 0.387 8.874 8.360 0.212 0.000 0.452 89 K N -0.867 119.594 120.400 0.102 0.000 2.044 89 K HA -0.260 4.112 4.320 0.086 0.000 0.210 89 K C 1.834 178.565 176.600 0.218 0.000 1.049 89 K CA 3.221 59.585 56.287 0.128 0.000 0.927 89 K CB -0.359 32.218 32.500 0.128 0.000 0.713 89 K HN -0.063 8.241 8.250 0.090 0.000 0.443 90 A N -1.776 121.163 122.820 0.200 0.000 2.015 90 A HA -0.236 4.268 4.320 0.308 0.000 0.219 90 A C 1.500 179.185 177.584 0.168 0.000 1.163 90 A CA 2.691 54.858 52.037 0.217 0.000 0.646 90 A CB -0.451 18.648 19.000 0.165 0.000 0.806 90 A HN -0.614 7.627 8.150 0.152 0.000 0.448 91 L N -2.077 119.224 121.223 0.130 0.000 2.291 91 L HA -0.292 4.083 4.340 0.059 0.000 0.214 91 L C 1.671 178.565 176.870 0.040 0.000 1.120 91 L CA 2.529 57.415 54.840 0.076 0.000 0.799 91 L CB -0.335 41.770 42.059 0.077 0.000 0.925 91 L HN -0.208 7.973 8.230 0.146 0.137 0.446 92 K N -0.574 119.836 120.400 0.016 0.000 2.116 92 K HA -0.270 4.010 4.320 -0.066 0.000 0.203 92 K C 2.551 179.071 176.600 -0.134 0.000 1.052 92 K CA 3.678 59.909 56.287 -0.094 0.000 0.952 92 K CB -0.130 32.255 32.500 -0.191 0.000 0.729 92 K HN -0.203 7.927 8.250 0.053 0.152 0.446 93 Y N -0.403 119.907 120.300 0.015 0.000 2.263 93 Y HA -0.251 4.316 4.550 0.028 0.000 0.292 93 Y C 2.508 178.406 175.900 -0.003 0.000 1.130 93 Y CA 3.777 61.886 58.100 0.015 0.000 1.179 93 Y CB 0.208 38.678 38.460 0.016 0.000 0.998 93 Y HN -0.688 7.592 8.280 0.144 0.086 0.532 94 V N -1.173 118.818 119.914 0.130 0.000 2.591 94 V HA -0.488 3.658 4.120 0.043 0.000 0.249 94 V C 1.372 177.485 176.094 0.031 0.000 1.053 94 V CA 3.099 65.426 62.300 0.044 0.000 1.068 94 V CB -0.062 31.751 31.823 -0.016 0.000 0.689 94 V HN 0.243 8.518 8.190 0.140 0.000 0.462 95 R N -0.131 120.382 120.500 0.021 0.000 2.062 95 R HA -0.237 4.106 4.340 0.006 0.000 0.229 95 R C 2.423 178.728 176.300 0.008 0.000 1.128 95 R CA 3.564 59.668 56.100 0.007 0.000 0.960 95 R CB -0.172 30.125 30.300 -0.004 0.000 0.855 95 R HN -0.250 8.035 8.270 0.024 0.000 0.432 96 G N -2.274 106.527 108.800 0.002 0.000 2.432 96 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.219 96 G HA3 -0.229 3.725 3.960 -0.009 0.000 0.219 96 G C 1.247 176.165 174.900 0.030 0.000 1.135 96 G CA 1.647 46.750 45.100 0.004 0.000 0.767 96 G HN -0.402 7.883 8.290 -0.009 0.000 0.550 97 L N 1.388 122.643 121.223 0.053 0.000 2.079 97 L HA -0.211 4.173 4.340 0.073 0.000 0.210 97 L C 1.288 178.183 176.870 0.043 0.000 1.081 97 L CA 2.259 57.139 54.840 0.067 0.000 0.752 97 L CB -0.006 42.109 42.059 0.094 0.000 0.896 97 L HN -0.546 7.614 8.230 0.059 0.106 0.433 98 L N -4.641 116.600 121.223 0.030 0.000 2.179 98 L HA -0.155 4.293 4.340 0.020 -0.096 0.208 98 L C 1.436 178.313 176.870 0.012 0.000 1.096 98 L CA 1.646 56.497 54.840 0.018 0.000 0.779 98 L CB -0.439 41.627 42.059 0.012 0.000 0.922 98 L HN -0.770 7.364 8.230 0.029 0.113 0.443 99 Q N -4.181 115.625 119.800 0.011 0.000 2.308 99 Q HA -0.234 4.108 4.340 0.004 0.000 0.209 99 Q C 1.495 177.499 176.000 0.007 0.000 0.985 99 Q CA 2.356 58.163 55.803 0.006 0.000 0.881 99 Q CB 0.056 28.796 28.738 0.004 0.000 0.917 99 Q HN -0.477 7.712 8.270 0.013 0.088 0.443 100 T N -4.803 109.758 114.554 0.012 0.000 3.004 100 T HA 0.027 4.381 4.350 0.006 0.000 0.243 100 T C 0.807 175.509 174.700 0.004 0.000 1.020 100 T CA 0.404 62.509 62.100 0.009 0.000 1.145 100 T CB 1.125 70.001 68.868 0.014 0.000 0.876 100 T HN -0.783 7.310 8.240 0.017 0.157 0.449 101 E N 1.247 121.450 120.200 0.006 0.000 3.037 101 E HA 0.470 4.817 4.350 -0.005 0.000 0.220 101 E C -1.705 174.896 176.600 0.003 0.000 1.142 101 E CA -2.712 53.688 56.400 -0.000 0.000 0.888 101 E CB 0.484 30.181 29.700 -0.005 0.000 1.329 101 E HN -0.261 8.058 8.360 0.014 0.050 0.409 102 P HA -0.221 4.201 4.420 0.004 0.000 0.220 102 P C -0.029 177.270 177.300 -0.002 0.000 1.148 102 P CA 1.394 64.495 63.100 0.001 0.000 0.803 102 P CB 0.380 32.079 31.700 -0.001 0.000 0.782 103 Q N -4.690 115.106 119.800 -0.006 0.000 2.515 103 Q HA -0.084 4.251 4.340 -0.009 0.000 0.212 103 Q C -0.786 175.207 176.000 -0.011 0.000 0.970 103 Q CA 0.284 56.081 55.803 -0.010 0.000 0.941 103 Q CB -0.838 27.892 28.738 -0.014 0.000 0.998 103 Q HN 0.141 8.375 8.270 -0.007 0.032 0.518 104 N N 1.684 120.381 118.700 -0.006 0.000 2.402 104 N HA 0.000 4.730 4.740 -0.018 0.000 0.252 104 N C -0.426 175.087 175.510 0.005 0.000 1.118 104 N CA -0.096 52.952 53.050 -0.003 0.000 0.945 104 N CB -0.578 37.916 38.487 0.012 0.000 1.147 104 N HN -0.508 7.664 8.380 -0.001 0.208 0.495 105 N N 4.100 122.798 118.700 -0.003 0.000 2.171 105 N HA -0.371 4.369 4.740 -0.000 0.000 0.184 105 N C 1.007 176.525 175.510 0.014 0.000 1.021 105 N CA 3.575 56.625 53.050 0.000 0.000 0.854 105 N CB 0.242 38.725 38.487 -0.008 0.000 0.994 105 N HN -0.103 8.269 8.380 -0.013 0.000 0.426 106 Q N -0.377 119.437 119.800 0.023 0.000 2.234 106 Q HA -0.276 4.292 4.340 0.047 -0.200 0.206 106 Q C 1.520 177.590 176.000 0.117 0.000 0.980 106 Q CA 3.088 58.931 55.803 0.068 0.000 0.869 106 Q CB -1.252 27.526 28.738 0.066 0.000 0.912 106 Q HN 0.260 8.532 8.270 0.003 0.000 0.436 107 A N -2.372 120.514 122.820 0.110 0.000 2.016 107 A HA -0.120 4.256 4.320 0.094 0.000 0.217 107 A C 1.621 179.212 177.584 0.013 0.000 1.162 107 A CA 2.019 54.108 52.037 0.087 0.000 0.662 107 A CB -0.777 18.281 19.000 0.097 0.000 0.812 107 A HN 0.322 8.397 8.150 0.081 0.123 0.450 108 K N -0.663 119.742 120.400 0.009 0.000 2.007 108 K HA -0.274 4.038 4.320 -0.013 0.000 0.206 108 K C 2.237 178.821 176.600 -0.027 0.000 1.047 108 K CA 3.390 59.670 56.287 -0.010 0.000 0.937 108 K CB 0.118 32.614 32.500 -0.006 0.000 0.718 108 K HN -0.239 7.873 8.250 0.019 0.149 0.438 109 E N -0.844 119.342 120.200 -0.023 0.000 2.118 109 E HA -0.358 3.972 4.350 -0.034 0.000 0.195 109 E C 2.167 178.721 176.600 -0.078 0.000 0.992 109 E CA 2.695 59.072 56.400 -0.037 0.000 0.804 109 E CB -0.523 29.164 29.700 -0.022 0.000 0.741 109 E HN -0.102 8.252 8.360 -0.009 0.000 0.458 110 L N 0.169 121.333 121.223 -0.099 0.000 2.046 110 L HA -0.365 3.815 4.340 -0.266 0.000 0.208 110 L C 1.294 178.042 176.870 -0.202 0.000 1.077 110 L CA 3.339 58.054 54.840 -0.208 0.000 0.747 110 L CB -0.028 41.888 42.059 -0.238 0.000 0.896 110 L HN -0.666 7.519 8.230 -0.060 0.009 0.432 111 E N -1.117 119.012 120.200 -0.117 0.000 2.160 111 E HA -0.527 3.776 4.350 -0.078 0.000 0.195 111 E C 2.080 178.636 176.600 -0.073 0.000 0.991 111 E CA 3.401 59.754 56.400 -0.079 0.000 0.810 111 E CB -0.208 29.466 29.700 -0.043 0.000 0.742 111 E HN -0.537 7.682 8.360 -0.088 0.087 0.466 112 R N -1.760 118.696 120.500 -0.073 0.000 2.073 112 R HA -0.313 4.000 4.340 -0.044 0.000 0.234 112 R C 2.591 178.852 176.300 -0.064 0.000 1.134 112 R CA 3.479 59.545 56.100 -0.056 0.000 0.952 112 R CB -0.086 30.187 30.300 -0.045 0.000 0.850 112 R HN -0.606 7.498 8.270 -0.074 0.122 0.433 113 L N -0.947 120.217 121.223 -0.099 0.000 1.989 113 L HA -0.378 3.957 4.340 -0.008 0.000 0.211 113 L C 2.409 179.272 176.870 -0.012 0.000 1.071 113 L CA 3.178 57.975 54.840 -0.071 0.000 0.749 113 L CB -0.840 41.096 42.059 -0.206 0.000 0.890 113 L HN -0.644 7.508 8.230 -0.130 0.000 0.431 114 I N -0.538 119.991 120.570 -0.069 0.000 2.127 114 I HA -0.641 3.799 4.170 0.450 0.000 0.241 114 I C 1.929 178.047 176.117 0.001 0.000 1.075 114 I CA 4.729 66.106 61.300 0.128 0.000 1.334 114 I CB -0.404 37.652 38.000 0.094 0.000 1.040 114 I HN -0.183 7.903 8.210 -0.207 0.000 0.405 115 D N -1.336 119.046 120.400 -0.029 0.000 2.149 115 D HA -0.271 4.339 4.640 -0.049 0.000 0.201 115 D C 2.127 178.374 176.300 -0.088 0.000 0.972 115 D CA 3.370 57.339 54.000 -0.052 0.000 0.835 115 D CB 0.205 40.985 40.800 -0.033 0.000 0.966 115 D HN -0.034 8.317 8.370 -0.031 0.000 0.476 116 K N -0.690 119.665 120.400 -0.075 0.000 2.097 116 K HA -0.289 3.993 4.320 -0.065 0.000 0.205 116 K C 1.977 178.507 176.600 -0.118 0.000 1.050 116 K CA 2.791 59.034 56.287 -0.073 0.000 0.938 116 K CB 0.128 32.603 32.500 -0.041 0.000 0.718 116 K HN 0.349 8.434 8.250 -0.059 0.130 0.442 117 A N -0.790 121.929 122.820 -0.169 0.000 1.865 117 A HA -0.330 3.897 4.320 -0.154 0.000 0.217 117 A C 2.159 179.489 177.584 -0.424 0.000 1.191 117 A CA 3.163 55.020 52.037 -0.300 0.000 0.623 117 A CB -0.870 17.844 19.000 -0.476 0.000 0.826 117 A HN 0.491 8.449 8.150 -0.120 0.120 0.444 118 M N -2.819 116.464 119.600 -0.529 0.000 2.106 118 M HA -0.530 3.714 4.480 -0.394 0.000 0.259 118 M C 2.345 178.542 176.300 -0.171 0.000 1.068 118 M CA 3.852 58.944 55.300 -0.347 0.000 1.100 118 M CB -0.129 32.342 32.600 -0.214 0.000 1.351 118 M HN -0.669 7.280 8.290 -0.569 0.000 0.404 119 K N -5.103 115.217 120.400 -0.132 0.000 2.217 119 K HA -0.208 4.075 4.320 -0.062 0.000 0.202 119 K C 2.372 178.931 176.600 -0.068 0.000 1.051 119 K CA 2.257 58.498 56.287 -0.077 0.000 0.952 119 K CB -0.492 31.972 32.500 -0.059 0.000 0.736 119 K HN -0.651 7.424 8.250 -0.145 0.088 0.453 120 K N 0.829 121.178 120.400 -0.085 0.000 1.973 120 K HA -0.211 4.085 4.320 -0.040 0.000 0.210 120 K C 1.870 178.443 176.600 -0.045 0.000 1.045 120 K CA 2.840 59.094 56.287 -0.057 0.000 0.937 120 K CB 0.130 32.596 32.500 -0.055 0.000 0.721 120 K HN -0.316 7.713 8.250 -0.120 0.149 0.438 121 D N -1.937 118.429 120.400 -0.057 0.000 2.392 121 D HA -0.114 4.520 4.640 -0.010 0.000 0.228 121 D C 0.720 177.008 176.300 -0.020 0.000 1.003 121 D CA 1.456 55.442 54.000 -0.024 0.000 0.917 121 D CB -0.359 40.438 40.800 -0.005 0.000 0.890 121 D HN -0.346 7.966 8.370 -0.097 0.000 0.532 122 G N -2.829 105.951 108.800 -0.032 0.000 3.192 122 G HA2 0.004 3.956 3.960 -0.013 0.000 0.239 122 G HA3 0.004 3.947 3.960 -0.028 0.000 0.239 122 G C -0.533 174.356 174.900 -0.018 0.000 1.084 122 G CA -0.615 44.471 45.100 -0.022 0.000 0.784 122 G HN -0.908 7.180 8.290 -0.046 0.174 0.540 123 L N 0.068 121.280 121.223 -0.019 0.000 3.086 123 L HA -0.403 3.929 4.340 -0.014 0.000 0.560 123 L C -0.423 176.439 176.870 -0.014 0.000 1.001 123 L CA 0.331 55.163 54.840 -0.014 0.000 1.293 123 L CB -0.811 41.242 42.059 -0.009 0.000 1.368 123 L HN -0.261 7.776 8.230 -0.023 0.179 0.663 124 V N 3.061 122.966 119.914 -0.015 0.000 3.898 124 V HA -0.047 4.064 4.120 -0.016 0.000 0.270 124 V C 1.427 177.515 176.094 -0.010 0.000 0.952 124 V CA 0.326 62.618 62.300 -0.014 0.000 0.958 124 V CB 0.419 32.233 31.823 -0.015 0.000 1.230 124 V HN -0.326 7.855 8.190 -0.016 0.000 0.425 125 G N -1.532 107.263 108.800 -0.008 0.000 3.414 125 G HA2 -0.069 3.888 3.960 -0.005 0.000 0.258 125 G HA3 -0.069 3.888 3.960 -0.005 0.000 0.258 125 G C -1.181 173.716 174.900 -0.005 0.000 1.348 125 G CA -0.511 44.585 45.100 -0.006 0.000 1.319 125 G HN 0.282 8.567 8.290 -0.009 0.000 0.555 126 M N -0.887 118.710 119.600 -0.006 0.000 7.319 126 M HA -0.542 3.935 4.480 -0.005 0.000 0.321 126 M C -0.590 175.708 176.300 -0.004 0.000 0.480 126 M CA 1.479 56.776 55.300 -0.005 0.000 1.311 126 M CB -1.236 31.362 32.600 -0.003 0.000 0.421 126 M HN -0.630 7.537 8.290 -0.007 0.119 0.811 127 A N 1.416 124.234 122.820 -0.003 0.000 2.450 127 A HA 0.057 4.376 4.320 -0.003 0.000 0.255 127 A C -0.764 176.819 177.584 -0.003 0.000 1.096 127 A CA 0.273 52.308 52.037 -0.003 0.000 0.778 127 A CB 0.180 19.179 19.000 -0.002 0.000 1.031 127 A HN -0.068 8.080 8.150 -0.003 0.000 0.494 128 I N 0.179 120.747 120.570 -0.003 0.000 2.846 128 I HA 0.132 4.300 4.170 -0.003 0.000 0.307 128 I C -0.469 175.647 176.117 -0.002 0.000 1.053 128 I CA -0.835 60.463 61.300 -0.003 0.000 1.050 128 I CB 2.908 40.906 38.000 -0.004 0.000 1.239 128 I HN -0.043 8.165 8.210 -0.003 0.000 0.439 129 V N 4.634 124.547 119.914 -0.002 0.000 2.629 129 V HA 0.212 4.331 4.120 -0.001 0.000 0.263 129 V C 0.079 176.172 176.094 -0.001 0.000 0.959 129 V CA -0.088 62.211 62.300 -0.001 0.000 0.869 129 V CB 0.511 32.334 31.823 -0.001 0.000 1.060 129 V HN 0.289 8.478 8.190 -0.002 0.000 0.474 130 G N 3.238 112.038 108.800 -0.001 0.000 2.328 130 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.256 130 G HA3 -0.260 3.700 3.960 0.000 0.000 0.256 130 G C -0.517 174.383 174.900 -0.000 0.000 1.014 130 G CA 0.013 45.113 45.100 -0.000 0.000 0.620 130 G HN 0.243 8.532 8.290 -0.002 0.000 0.530 131 G N -1.397 107.402 108.800 -0.000 0.000 2.336 131 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.286 131 G HA3 -0.149 3.812 3.960 0.001 0.000 0.286 131 G C -0.265 174.635 174.900 -0.000 0.000 1.269 131 G CA -0.547 44.553 45.100 -0.000 0.000 0.873 131 G HN -0.437 7.709 8.290 -0.001 0.144 0.494 132 M N 0.573 120.173 119.600 -0.000 0.000 2.132 132 M HA -0.177 4.303 4.480 -0.001 0.000 0.263 132 M C -0.761 175.539 176.300 0.001 0.000 1.065 132 M CA 2.203 57.503 55.300 -0.000 0.000 1.122 132 M CB 0.389 32.989 32.600 0.000 0.000 1.365 132 M HN 0.133 8.424 8.290 0.000 0.000 0.411 133 A N -2.975 119.846 122.820 0.002 0.000 2.506 133 A HA 0.210 4.531 4.320 0.002 0.000 0.305 133 A C -1.691 175.895 177.584 0.004 0.000 1.166 133 A CA -0.740 51.299 52.037 0.003 0.000 0.638 133 A CB 0.501 19.503 19.000 0.003 0.000 1.336 133 A HN -0.620 7.532 8.150 0.003 0.000 0.493 134 L N -1.432 119.794 121.223 0.004 0.000 2.776 134 L HA 0.039 4.382 4.340 0.005 0.000 0.165 134 L C 0.863 177.737 176.870 0.008 0.000 1.145 134 L CA -0.187 54.656 54.840 0.005 0.000 1.230 134 L CB 0.223 42.285 42.059 0.004 0.000 2.044 134 L HN -0.060 8.172 8.230 0.003 0.000 0.484 135 G N -2.105 106.700 108.800 0.008 0.000 2.690 135 G HA2 0.206 4.175 3.960 0.014 0.000 0.291 135 G HA3 0.206 4.175 3.960 0.015 0.000 0.291 135 G C -1.183 173.723 174.900 0.011 0.000 1.403 135 G CA -0.520 44.587 45.100 0.013 0.000 0.864 135 G HN -0.049 8.245 8.290 0.007 0.000 0.480 136 V N 2.003 121.925 119.914 0.013 0.000 1.907 136 V HA -0.351 3.771 4.120 0.004 0.000 0.245 136 V C -0.781 175.315 176.094 0.003 0.000 1.731 136 V CA 0.595 62.900 62.300 0.007 0.000 1.661 136 V CB -1.664 30.165 31.823 0.008 0.000 1.567 136 V HN 0.321 8.522 8.190 0.019 0.000 0.502 137 A N 4.272 127.094 122.820 0.003 0.000 1.597 137 A HA -0.203 4.118 4.320 0.002 0.000 0.206 137 A C -0.785 176.802 177.584 0.005 0.000 1.281 137 A CA 0.914 52.952 52.037 0.001 0.000 0.662 137 A CB -0.449 18.548 19.000 -0.004 0.000 1.153 137 A HN 0.281 8.369 8.150 0.004 0.065 0.200 138 G N 2.252 111.057 108.800 0.009 0.000 3.919 138 G HA2 0.035 4.002 3.960 0.013 0.000 0.284 138 G HA3 0.035 4.007 3.960 0.021 0.000 0.284 138 G C -0.393 174.516 174.900 0.014 0.000 2.841 138 G CA -0.120 44.989 45.100 0.015 0.000 0.605 138 G HN 0.029 8.324 8.290 0.008 0.000 0.337 139 L N 1.546 122.775 121.223 0.011 0.000 1.893 139 L HA 0.087 4.432 4.340 0.009 0.000 0.218 139 L C 1.529 178.406 176.870 0.011 0.000 1.124 139 L CA 1.327 56.173 54.840 0.009 0.000 0.850 139 L CB -0.810 41.253 42.059 0.006 0.000 0.904 139 L HN -0.017 8.219 8.230 0.009 0.000 0.462 140 A N -0.136 122.690 122.820 0.010 0.000 1.935 140 A HA -0.068 4.258 4.320 0.010 0.000 0.211 140 A C 0.468 178.061 177.584 0.015 0.000 1.388 140 A CA 0.515 52.558 52.037 0.010 0.000 0.600 140 A CB 0.006 19.010 19.000 0.008 0.000 1.011 140 A HN -0.130 8.025 8.150 0.008 0.000 0.481 141 G N -2.650 106.159 108.800 0.014 0.000 2.180 141 G HA2 -0.179 3.792 3.960 0.017 0.000 0.263 141 G HA3 -0.179 3.797 3.960 0.026 0.000 0.263 141 G C -0.325 174.587 174.900 0.020 0.000 0.989 141 G CA 0.484 45.595 45.100 0.020 0.000 0.692 141 G HN -0.097 8.200 8.290 0.012 0.000 0.526 142 L N -5.392 115.839 121.223 0.014 0.000 2.737 142 L HA 0.274 4.622 4.340 0.015 0.000 0.236 142 L C -0.090 176.784 176.870 0.006 0.000 1.219 142 L CA 0.223 55.070 54.840 0.011 0.000 1.021 142 L CB -1.388 40.676 42.059 0.009 0.000 1.291 142 L HN -0.439 7.729 8.230 0.012 0.070 0.470 143 I N -3.330 117.243 120.570 0.005 0.000 5.306 143 I HA 0.087 4.256 4.170 -0.002 0.000 0.380 143 I C 0.641 176.757 176.117 -0.003 0.000 1.103 143 I CA -0.346 60.954 61.300 -0.000 0.000 1.600 143 I CB 0.994 38.994 38.000 -0.000 0.000 2.138 143 I HN -0.477 7.630 8.210 0.008 0.108 0.707 144 G N -0.259 108.541 108.800 0.000 0.000 2.570 144 G HA2 0.103 4.060 3.960 -0.006 0.000 0.276 144 G HA3 0.103 4.065 3.960 0.003 0.000 0.276 144 G C -0.042 174.849 174.900 -0.015 0.000 1.346 144 G CA -0.626 44.472 45.100 -0.004 0.000 1.034 144 G HN -0.584 7.709 8.290 0.005 0.000 0.512 145 L N -2.740 118.465 121.223 -0.030 0.000 2.469 145 L HA 0.128 4.422 4.340 -0.078 0.000 0.172 145 L C -0.783 176.055 176.870 -0.053 0.000 1.042 145 L CA 0.621 55.415 54.840 -0.076 0.000 0.992 145 L CB 0.505 42.476 42.059 -0.146 0.000 1.556 145 L HN -0.064 8.154 8.230 -0.020 0.000 0.497 146 E N -4.443 115.699 120.200 -0.097 0.000 2.391 146 E HA 0.034 4.455 4.350 0.118 0.000 0.256 146 E C -1.256 175.386 176.600 0.071 0.000 0.975 146 E CA -1.809 54.624 56.400 0.056 0.000 0.881 146 E CB 1.204 30.954 29.700 0.084 0.000 1.728 146 E HN -0.235 7.996 8.360 -0.214 0.000 0.446 147 H N -0.468 118.625 119.070 0.038 0.000 3.125 147 H HA -0.124 4.569 4.556 0.229 0.000 0.310 147 H C -0.235 175.183 175.328 0.150 0.000 0.980 147 H CA 0.452 56.596 56.048 0.159 0.000 1.422 147 H CB 0.015 29.887 29.762 0.183 0.000 1.432 147 H HN 0.116 8.971 8.280 0.958 0.000 0.577 148 H N 4.279 123.468 119.070 0.199 0.000 3.017 148 H HA -0.050 4.555 4.556 0.081 0.000 0.276 148 H C 0.456 175.958 175.328 0.291 0.000 1.062 148 H CA 0.062 56.212 56.048 0.171 0.000 1.486 148 H CB -0.423 29.434 29.762 0.159 0.000 1.507 148 H HN 0.361 9.035 8.280 0.656 0.000 0.508 149 H N 6.536 125.709 119.070 0.173 0.000 3.629 149 H HA -0.164 4.463 4.556 0.118 0.000 0.245 149 H C -0.663 174.804 175.328 0.232 0.000 1.599 149 H CA 0.253 56.389 56.048 0.148 0.000 1.557 149 H CB -1.158 28.663 29.762 0.099 0.000 1.823 149 H HN 0.620 8.966 8.280 0.109 0.000 0.614 150 H N 2.846 122.014 119.070 0.164 0.000 3.184 150 H HA 0.039 4.714 4.556 0.198 0.000 0.317 150 H C -1.438 173.790 175.328 -0.166 0.000 1.065 150 H CA -0.459 55.643 56.048 0.090 0.000 1.462 150 H CB 0.365 30.162 29.762 0.059 0.000 2.037 150 H HN 0.258 8.644 8.280 0.218 0.024 0.431 151 H N 4.163 122.843 119.070 -0.650 0.000 1.744 151 H HA -0.025 4.212 4.556 -0.531 0.000 0.315 151 H C -0.204 174.347 175.328 -1.294 0.000 2.019 151 H CA 0.449 56.073 56.048 -0.706 0.000 1.332 151 H CB 0.712 30.274 29.762 -0.335 0.000 1.669 151 H HN 0.292 8.873 8.280 0.501 0.000 0.477 152 H N 0.000 119.004 119.070 -0.111 0.000 2.539 152 H HA 0.000 4.433 4.556 -0.205 0.000 0.296 152 H CA 0.000 55.971 56.048 -0.128 0.000 1.023 152 H CB 0.000 29.714 29.762 -0.080 0.000 1.292 152 H HN 0.000 8.253 8.280 -0.045 0.000 0.496