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 2l5o_1_A DATA FIRST_RESID 1 DATA SEQUENCE DSKTAPAFSL PDLHGKTVSN ADLQGKVTLI NFWFPSCPGC VSEMPKIIKT DATA SEQUENCE ANDYKNKNFQ VLAVAQPIDP IESVRQYVKD YGLPFTVMYD ADKAVGQAFG DATA SEQUENCE TQVYPTSVLI GKKGEILKTY VGEPDFGKLY QEIDTAWRNS DAEGHHHHHH 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 D HA 0.000 4.109 4.640 -0.886 0.000 0.175 1 D C 0.000 175.726 176.300 -0.956 0.000 2.045 1 D CA 0.000 53.648 54.000 -0.587 0.000 0.868 1 D CB 0.000 40.676 40.800 -0.207 0.000 0.688 2 S N 0.423 115.754 115.700 -0.616 0.000 2.546 2 S HA -0.080 3.823 4.470 -0.931 0.008 0.265 2 S C -0.310 174.007 174.600 -0.472 0.000 1.190 2 S CA 0.217 58.040 58.200 -0.629 0.000 1.014 2 S CB 1.541 64.578 63.200 -0.271 0.000 1.087 2 S HN -0.405 7.697 8.310 -0.348 0.000 0.525 3 K N 1.074 121.378 120.400 -0.160 0.000 2.202 3 K HA -0.095 4.308 4.320 0.138 0.000 0.264 3 K C -0.233 176.374 176.600 0.011 0.000 1.010 3 K CA 1.915 58.221 56.287 0.033 0.000 0.940 3 K CB 0.270 32.822 32.500 0.086 0.000 0.983 3 K HN 0.359 8.528 8.250 -0.135 0.000 0.475 4 T N -2.861 111.725 114.554 0.053 0.000 6.157 4 T HA -0.499 3.999 4.350 0.060 -0.112 0.281 4 T C -1.073 173.659 174.700 0.054 0.000 2.039 4 T CA 1.817 63.946 62.100 0.047 0.000 3.312 4 T CB -1.390 67.495 68.868 0.028 0.000 1.589 4 T HN 0.414 8.636 8.240 0.086 0.069 1.129 5 A N -1.612 121.237 122.820 0.049 0.000 2.136 5 A HA -0.375 4.057 4.320 -0.004 -0.115 0.274 5 A C -2.076 175.576 177.584 0.114 0.000 1.388 5 A CA 0.061 52.149 52.037 0.086 0.000 0.741 5 A CB -1.087 18.027 19.000 0.190 0.000 1.173 5 A HN -0.558 7.525 8.150 0.035 0.088 0.329 6 P HA -0.114 4.342 4.420 0.059 0.000 0.271 6 P C -1.254 176.151 177.300 0.176 0.000 1.244 6 P CA -0.552 62.591 63.100 0.071 0.000 0.793 6 P CB 0.916 32.620 31.700 0.006 0.000 0.984 7 A N -0.593 122.298 122.820 0.119 0.000 2.537 7 A HA -0.177 4.419 4.320 0.086 -0.223 0.260 7 A C -0.619 177.076 177.584 0.185 0.000 1.082 7 A CA 0.675 52.777 52.037 0.108 0.000 0.765 7 A CB -0.067 18.958 19.000 0.042 0.000 1.019 7 A HN -0.095 8.098 8.150 0.071 0.000 0.507 8 F N 2.154 122.104 119.950 -0.001 0.000 2.591 8 F HA 0.436 4.964 4.527 0.001 0.000 0.309 8 F C -2.323 173.489 175.800 0.021 0.000 1.098 8 F CA -1.403 56.600 58.000 0.005 0.000 0.937 8 F CB 2.950 41.950 39.000 -0.000 0.000 1.250 8 F HN 0.602 9.292 8.300 -0.033 -0.410 0.447 9 S N 3.360 119.051 115.700 -0.014 0.000 2.746 9 S HA 0.294 4.780 4.470 -0.263 -0.174 0.273 9 S C -1.664 172.981 174.600 0.074 0.000 1.172 9 S CA -0.266 57.883 58.200 -0.085 0.000 1.116 9 S CB 0.900 64.055 63.200 -0.074 0.000 1.057 9 S HN 0.186 8.569 8.310 0.122 0.000 0.483 10 L N 6.545 127.858 121.223 0.150 0.000 2.325 10 L HA 0.636 5.068 4.340 0.153 0.000 0.281 10 L C -2.670 174.282 176.870 0.137 0.000 1.004 10 L CA -3.294 51.658 54.840 0.186 0.000 0.823 10 L CB 2.564 44.795 42.059 0.286 0.000 1.236 10 L HN 0.714 9.017 8.230 0.122 0.000 0.415 11 P HA 0.367 4.984 4.420 0.092 -0.142 0.282 11 P C -0.421 176.950 177.300 0.119 0.000 1.262 11 P CA -1.212 61.948 63.100 0.099 0.000 0.773 11 P CB 0.487 32.233 31.700 0.076 0.000 0.879 12 D N 1.463 121.939 120.400 0.126 0.000 2.478 12 D HA 0.264 4.992 4.640 0.146 0.000 0.274 12 D C 1.903 178.283 176.300 0.134 0.000 1.234 12 D CA -1.311 52.772 54.000 0.140 0.000 1.069 12 D CB 0.823 41.709 40.800 0.143 0.000 1.113 12 D HN 0.289 8.732 8.370 0.122 0.000 0.571 13 L N -2.843 118.465 121.223 0.141 0.000 2.549 13 L HA -0.168 4.227 4.340 0.093 0.000 0.229 13 L C 1.080 178.021 176.870 0.118 0.000 1.158 13 L CA 1.952 56.861 54.840 0.115 0.000 0.842 13 L CB -0.299 41.828 42.059 0.113 0.000 0.952 13 L HN -0.130 8.189 8.230 0.149 0.000 0.452 14 H N -1.863 117.235 119.070 0.046 0.000 2.575 14 H HA 0.051 4.623 4.556 0.027 0.000 0.267 14 H C 0.663 176.010 175.328 0.032 0.000 0.966 14 H CA 0.701 56.769 56.048 0.034 0.000 1.165 14 H CB 1.437 31.218 29.762 0.032 0.000 1.433 14 H HN 0.142 8.845 8.280 0.221 -0.290 0.544 15 G N 0.181 109.011 108.800 0.050 0.000 2.176 15 G HA2 -0.372 3.602 3.960 0.024 0.000 0.232 15 G HA3 -0.372 3.551 3.960 -0.061 0.000 0.232 15 G C -1.380 173.557 174.900 0.062 0.000 0.986 15 G CA -0.086 45.020 45.100 0.011 0.000 0.643 15 G HN 0.139 8.392 8.290 0.105 0.100 0.522 16 K N -0.228 120.251 120.400 0.132 0.000 2.130 16 K HA 0.337 4.711 4.320 0.089 0.000 0.268 16 K C -1.045 175.608 176.600 0.089 0.000 0.983 16 K CA -1.555 54.802 56.287 0.118 0.000 0.893 16 K CB 1.199 33.791 32.500 0.153 0.000 1.066 16 K HN -0.830 7.629 8.250 0.183 -0.100 0.450 17 T N 4.243 118.833 114.554 0.060 0.000 2.771 17 T HA 0.141 4.674 4.350 0.065 -0.144 0.291 17 T C -0.219 174.498 174.700 0.028 0.000 0.954 17 T CA 0.129 62.256 62.100 0.045 0.000 1.045 17 T CB 0.499 69.379 68.868 0.020 0.000 0.917 17 T HN 0.151 8.421 8.240 0.051 0.000 0.484 18 V N 4.679 124.621 119.914 0.047 0.000 2.532 18 V HA 0.463 4.583 4.120 -0.001 0.000 0.295 18 V C -1.750 174.273 176.094 -0.118 0.000 1.041 18 V CA -2.443 59.873 62.300 0.026 0.000 0.926 18 V CB 1.778 33.674 31.823 0.120 0.000 0.992 18 V HN 0.934 9.069 8.190 0.085 0.106 0.457 19 S N 3.185 118.716 115.700 -0.282 0.000 2.776 19 S HA 0.502 4.305 4.470 -1.354 -0.146 0.292 19 S C 0.849 175.055 174.600 -0.657 0.000 1.187 19 S CA -2.043 55.726 58.200 -0.719 0.000 0.834 19 S CB 2.543 65.499 63.200 -0.407 0.000 1.199 19 S HN -0.103 8.114 8.310 -0.156 0.000 0.514 20 N N 2.422 120.706 118.700 -0.694 0.000 2.137 20 N HA -0.378 4.363 4.740 0.001 0.000 0.190 20 N C 1.970 177.439 175.510 -0.069 0.000 1.017 20 N CA 4.004 56.930 53.050 -0.207 0.000 0.859 20 N CB -0.159 38.278 38.487 -0.084 0.000 1.002 20 N HN 0.310 8.219 8.380 -0.785 0.000 0.428 21 A N -1.510 121.250 122.820 -0.100 0.000 2.024 21 A HA -0.200 4.103 4.320 -0.028 0.000 0.220 21 A C 1.285 178.852 177.584 -0.029 0.000 1.164 21 A CA 2.393 54.401 52.037 -0.049 0.000 0.643 21 A CB -0.593 18.376 19.000 -0.053 0.000 0.806 21 A HN -0.015 8.022 8.150 -0.157 0.019 0.451 22 D N -2.195 118.186 120.400 -0.032 0.000 2.277 22 D HA -0.071 4.567 4.640 -0.004 0.000 0.208 22 D C 1.591 177.909 176.300 0.031 0.000 0.962 22 D CA 2.145 56.145 54.000 0.000 0.000 0.865 22 D CB 0.423 41.227 40.800 0.005 0.000 0.939 22 D HN -0.376 7.794 8.370 -0.072 0.156 0.510 23 L N -2.261 118.999 121.223 0.062 0.000 2.313 23 L HA -0.059 4.325 4.340 0.073 0.000 0.214 23 L C -0.828 176.077 176.870 0.058 0.000 1.119 23 L CA 0.548 55.440 54.840 0.087 0.000 0.809 23 L CB 0.305 42.462 42.059 0.162 0.000 0.933 23 L HN -0.685 7.427 8.230 0.056 0.151 0.449 24 Q N -1.966 117.855 119.800 0.034 0.000 2.325 24 Q HA -0.225 4.268 4.340 0.026 -0.138 0.256 24 Q C 1.099 177.103 176.000 0.006 0.000 1.142 24 Q CA 0.282 56.092 55.803 0.013 0.000 0.902 24 Q CB -1.693 27.031 28.738 -0.024 0.000 1.350 24 Q HN -0.909 7.336 8.270 0.027 0.040 0.449 25 G N 4.599 113.411 108.800 0.020 0.000 2.307 25 G HA2 -0.347 3.616 3.960 0.006 0.000 0.210 25 G HA3 -0.347 3.609 3.960 -0.006 0.000 0.210 25 G C -1.041 173.874 174.900 0.024 0.000 1.005 25 G CA -0.185 44.921 45.100 0.010 0.000 0.634 25 G HN -0.039 8.273 8.290 0.038 0.000 0.496 26 K N 0.861 121.283 120.400 0.037 0.000 2.156 26 K HA 0.446 4.943 4.320 0.064 -0.139 0.254 26 K C -0.566 176.083 176.600 0.081 0.000 0.950 26 K CA -1.596 54.721 56.287 0.051 0.000 0.849 26 K CB 2.225 34.733 32.500 0.012 0.000 1.100 26 K HN -0.693 7.503 8.250 0.033 0.074 0.434 27 V N 3.493 123.499 119.914 0.155 0.000 2.472 27 V HA 0.345 4.636 4.120 0.101 -0.111 0.290 27 V C -0.919 174.943 176.094 -0.387 0.000 1.037 27 V CA -1.378 61.003 62.300 0.135 0.000 0.908 27 V CB 1.193 33.342 31.823 0.544 0.000 0.985 27 V HN -0.041 8.294 8.190 0.241 0.000 0.454 28 T N 7.813 122.147 114.554 -0.367 0.000 2.886 28 T HA 0.848 4.910 4.350 -0.958 -0.287 0.292 28 T C -1.900 172.581 174.700 -0.365 0.000 1.012 28 T CA -0.993 60.782 62.100 -0.542 0.000 0.982 28 T CB 2.853 71.589 68.868 -0.221 0.000 1.018 28 T HN 0.152 8.316 8.240 -0.126 0.000 0.451 29 L N 8.309 129.301 121.223 -0.385 0.000 2.277 29 L HA 0.733 5.236 4.340 -0.064 -0.202 0.284 29 L C -2.167 174.593 176.870 -0.183 0.000 1.028 29 L CA -1.618 53.158 54.840 -0.106 0.000 0.835 29 L CB 1.866 44.002 42.059 0.128 0.000 1.215 29 L HN 0.703 8.546 8.230 -0.645 0.000 0.425 30 I N 8.183 128.623 120.570 -0.217 0.000 2.307 30 I HA 0.703 4.930 4.170 -0.262 -0.214 0.289 30 I C -1.271 174.630 176.117 -0.361 0.000 1.021 30 I CA -1.377 59.737 61.300 -0.310 0.000 1.224 30 I CB 0.675 38.443 38.000 -0.388 0.000 1.376 30 I HN 0.853 8.942 8.210 -0.201 0.000 0.470 31 N N 7.306 125.814 118.700 -0.319 0.000 2.372 31 N HA 0.664 5.544 4.740 -0.126 -0.215 0.291 31 N C -1.175 174.240 175.510 -0.158 0.000 1.024 31 N CA -2.548 50.380 53.050 -0.203 0.000 0.873 31 N CB 2.145 40.519 38.487 -0.188 0.000 1.206 31 N HN -0.042 8.165 8.380 -0.289 0.000 0.486 32 F N 2.383 122.419 119.950 0.144 0.000 2.404 32 F HA 0.735 5.634 4.527 0.199 -0.252 0.358 32 F C -0.175 175.784 175.800 0.264 0.000 1.120 32 F CA -0.178 57.941 58.000 0.199 0.000 1.144 32 F CB 0.842 39.981 39.000 0.232 0.000 1.133 32 F HN 0.664 9.167 8.300 0.338 0.000 0.495 33 W N 1.563 122.886 121.300 0.039 0.000 3.069 33 W HA 0.462 5.109 4.660 -0.022 0.000 0.390 33 W C -3.365 173.199 176.519 0.075 0.000 1.130 33 W CA -1.798 55.524 57.345 -0.039 0.000 1.138 33 W CB 2.463 31.828 29.460 -0.158 0.000 1.497 33 W HN 0.768 9.159 8.180 0.352 0.000 0.600 34 F N -7.902 111.839 119.950 -0.348 0.000 2.678 34 F HA 0.483 4.391 4.527 -1.032 0.000 0.308 34 F C -2.393 173.127 175.800 -0.466 0.000 1.118 34 F CA -2.919 54.708 58.000 -0.622 0.000 0.959 34 F CB 0.158 38.981 39.000 -0.295 0.000 1.305 34 F HN 0.041 8.086 8.300 -0.424 0.000 0.443 35 P HA -0.248 4.110 4.420 -0.103 0.000 0.217 35 P C -0.104 177.294 177.300 0.162 0.000 1.158 35 P CA 2.472 65.544 63.100 -0.047 0.000 0.887 35 P CB 0.282 32.054 31.700 0.121 0.000 0.792 36 S N -2.709 113.128 115.700 0.229 0.000 2.763 36 S HA -0.022 4.577 4.470 0.214 0.000 0.237 36 S C -0.242 174.408 174.600 0.084 0.000 0.966 36 S CA 0.403 58.751 58.200 0.247 0.000 1.017 36 S CB -0.104 63.289 63.200 0.322 0.000 0.780 36 S HN -0.033 8.880 8.310 0.346 -0.395 0.476 37 C N 3.335 122.409 119.300 -0.377 0.000 2.576 37 C HA 0.198 4.135 4.460 -0.873 0.000 0.401 37 C C -0.111 174.774 174.990 -0.175 0.000 1.314 37 C CA -2.171 56.429 59.018 -0.697 0.000 1.855 37 C CB 1.693 28.878 27.740 -0.926 0.000 2.537 37 C HN -0.257 7.693 8.230 -0.275 0.115 0.578 38 P HA -0.094 4.344 4.420 0.030 0.000 0.220 38 P C 0.437 177.731 177.300 -0.009 0.000 1.148 38 P CA 1.960 65.064 63.100 0.006 0.000 0.803 38 P CB -0.007 31.720 31.700 0.045 0.000 0.782 39 G N -2.291 106.484 108.800 -0.043 0.000 2.534 39 G HA2 -0.180 3.771 3.960 -0.015 0.000 0.217 39 G HA3 -0.180 3.841 3.960 -0.043 -0.086 0.217 39 G C 0.701 175.572 174.900 -0.047 0.000 1.128 39 G CA 1.240 46.318 45.100 -0.036 0.000 0.784 39 G HN -0.306 7.901 8.290 -0.082 0.035 0.542 40 C N 1.769 121.038 119.300 -0.052 0.000 2.410 40 C HA -0.258 4.121 4.460 -0.134 0.000 0.281 40 C C 2.125 177.106 174.990 -0.015 0.000 1.318 40 C CA 2.869 61.854 59.018 -0.055 0.000 1.776 40 C CB -1.244 26.503 27.740 0.012 0.000 1.942 40 C HN -0.412 7.618 8.230 -0.057 0.165 0.508 41 V N -0.431 119.489 119.914 0.011 0.000 2.332 41 V HA -0.387 3.743 4.120 0.018 0.000 0.248 41 V C 1.061 177.173 176.094 0.029 0.000 1.055 41 V CA 3.635 65.947 62.300 0.021 0.000 1.038 41 V CB -0.834 31.006 31.823 0.029 0.000 0.651 41 V HN -0.741 7.431 8.190 0.012 0.024 0.450 42 S N -1.146 114.585 115.700 0.051 0.000 2.355 42 S HA -0.029 4.537 4.470 0.159 0.000 0.216 42 S C 1.756 176.438 174.600 0.137 0.000 1.037 42 S CA 2.063 60.351 58.200 0.148 0.000 0.955 42 S CB 0.786 64.092 63.200 0.177 0.000 0.877 42 S HN -0.623 7.612 8.310 0.030 0.093 0.488 43 E N 1.605 121.810 120.200 0.009 0.000 2.038 43 E HA -0.422 3.898 4.350 -0.050 0.000 0.195 43 E C 1.989 178.518 176.600 -0.119 0.000 1.000 43 E CA 2.978 59.325 56.400 -0.088 0.000 0.803 43 E CB -0.021 29.552 29.700 -0.212 0.000 0.750 43 E HN 0.316 8.559 8.360 -0.024 0.103 0.448 44 M N -0.375 119.152 119.600 -0.123 0.000 2.084 44 M HA -0.131 4.238 4.480 -0.184 0.000 0.259 44 M C -1.676 174.613 176.300 -0.018 0.000 1.072 44 M CA 4.122 59.361 55.300 -0.102 0.000 1.107 44 M CB -2.179 30.395 32.600 -0.043 0.000 1.299 44 M HN -0.150 7.957 8.290 -0.097 0.124 0.413 45 P HA -0.250 4.189 4.420 0.032 0.000 0.216 45 P C 1.536 178.837 177.300 0.001 0.000 1.150 45 P CA 2.906 66.009 63.100 0.005 0.000 0.837 45 P CB -0.968 30.721 31.700 -0.019 0.000 0.786 46 K N -0.560 119.839 120.400 -0.003 0.000 2.032 46 K HA -0.278 4.052 4.320 0.017 0.000 0.209 46 K C 2.066 178.688 176.600 0.036 0.000 1.048 46 K CA 2.594 58.907 56.287 0.044 0.000 0.927 46 K CB -0.834 31.796 32.500 0.217 0.000 0.712 46 K HN -0.860 7.376 8.250 -0.000 0.014 0.441 47 I N -0.100 120.425 120.570 -0.075 0.000 2.439 47 I HA -0.262 3.815 4.170 -0.156 0.000 0.251 47 I C 2.125 178.187 176.117 -0.092 0.000 1.139 47 I CA 2.303 63.467 61.300 -0.226 0.000 1.438 47 I CB -1.113 36.502 38.000 -0.642 0.000 1.085 47 I HN 0.331 8.294 8.210 -0.095 0.190 0.427 48 I N 0.920 121.534 120.570 0.073 0.000 2.118 48 I HA -0.539 3.859 4.170 0.380 0.000 0.241 48 I C 2.181 178.382 176.117 0.140 0.000 1.070 48 I CA 3.294 64.718 61.300 0.207 0.000 1.327 48 I CB -1.605 36.497 38.000 0.170 0.000 1.034 48 I HN 0.438 8.675 8.210 0.046 0.000 0.405 49 K N -0.821 119.629 120.400 0.083 0.000 2.103 49 K HA -0.213 4.132 4.320 0.042 0.000 0.204 49 K C 2.467 179.112 176.600 0.076 0.000 1.052 49 K CA 2.406 58.724 56.287 0.051 0.000 0.945 49 K CB -0.452 32.051 32.500 0.006 0.000 0.722 49 K HN -0.557 7.733 8.250 0.066 0.000 0.443 50 T N 2.270 116.914 114.554 0.148 0.000 2.674 50 T HA -0.443 4.119 4.350 0.353 0.000 0.265 50 T C 1.289 176.198 174.700 0.348 0.000 1.039 50 T CA 5.239 67.515 62.100 0.293 0.000 1.150 50 T CB -0.080 68.943 68.868 0.258 0.000 0.864 50 T HN -0.183 8.058 8.240 0.123 0.072 0.427 51 A N -1.496 121.477 122.820 0.256 0.000 2.015 51 A HA -0.202 4.378 4.320 0.433 0.000 0.219 51 A C 1.133 178.877 177.584 0.267 0.000 1.163 51 A CA 2.880 55.104 52.037 0.311 0.000 0.646 51 A CB -0.732 18.436 19.000 0.280 0.000 0.806 51 A HN 0.280 8.412 8.150 0.155 0.112 0.448 52 N N -2.073 116.741 118.700 0.190 0.000 2.250 52 N HA -0.212 4.607 4.740 0.131 0.000 0.181 52 N C 0.687 176.236 175.510 0.065 0.000 1.017 52 N CA 2.878 56.001 53.050 0.120 0.000 0.866 52 N CB 0.542 39.080 38.487 0.085 0.000 0.985 52 N HN -0.567 7.898 8.380 0.180 0.024 0.429 53 D N -0.115 120.285 120.400 -0.001 0.000 2.110 53 D HA -0.172 4.391 4.640 -0.127 0.000 0.202 53 D C 2.599 178.817 176.300 -0.137 0.000 0.975 53 D CA 3.391 57.286 54.000 -0.175 0.000 0.839 53 D CB 0.793 41.328 40.800 -0.443 0.000 0.996 53 D HN -0.227 8.068 8.370 0.033 0.094 0.464 54 Y N -2.565 117.833 120.300 0.164 0.000 2.529 54 Y HA -0.196 4.495 4.550 0.235 0.000 0.290 54 Y C 1.670 177.734 175.900 0.273 0.000 1.177 54 Y CA 1.346 59.604 58.100 0.264 0.000 1.305 54 Y CB -0.879 37.785 38.460 0.339 0.000 1.047 54 Y HN -0.165 8.202 8.280 0.144 0.000 0.522 55 K N 0.614 121.198 120.400 0.306 0.000 2.103 55 K HA -0.261 4.358 4.320 0.244 -0.153 0.207 55 K C 0.901 177.587 176.600 0.142 0.000 1.048 55 K CA 2.321 58.737 56.287 0.215 0.000 0.930 55 K CB -0.397 32.195 32.500 0.154 0.000 0.716 55 K HN -0.137 8.189 8.250 0.250 0.074 0.444 56 N N -2.807 115.957 118.700 0.107 0.000 2.314 56 N HA 0.001 4.769 4.740 0.046 0.000 0.200 56 N C -0.075 175.461 175.510 0.044 0.000 1.135 56 N CA 0.804 53.887 53.050 0.055 0.000 0.835 56 N CB 0.229 38.731 38.487 0.025 0.000 0.989 56 N HN -0.622 7.801 8.380 0.107 0.021 0.478 57 K N 0.370 120.824 120.400 0.091 0.000 2.313 57 K HA 0.148 4.448 4.320 -0.035 0.000 0.215 57 K C -0.269 176.296 176.600 -0.058 0.000 1.109 57 K CA 0.916 57.216 56.287 0.022 0.000 0.895 57 K CB 1.866 34.449 32.500 0.138 0.000 1.234 57 K HN -0.161 7.965 8.250 0.165 0.223 0.463 58 N N -6.164 112.566 118.700 0.050 0.000 3.157 58 N HA -0.109 4.647 4.740 0.026 0.000 0.170 58 N C -2.307 173.328 175.510 0.208 0.000 1.192 58 N CA 0.574 53.633 53.050 0.015 0.000 2.570 58 N CB -0.093 38.285 38.487 -0.181 0.000 1.145 58 N HN -0.025 8.489 8.380 0.224 0.000 0.789 59 F N 2.925 123.020 119.950 0.242 0.000 2.480 59 F HA 0.782 5.672 4.527 0.305 -0.180 0.329 59 F C -2.531 173.396 175.800 0.212 0.000 1.091 59 F CA -1.058 57.138 58.000 0.326 0.000 0.972 59 F CB 3.381 42.670 39.000 0.481 0.000 1.150 59 F HN -0.058 8.533 8.300 0.484 0.000 0.467 60 Q N 2.602 122.110 119.800 -0.486 0.000 2.389 60 Q HA 0.464 4.824 4.340 0.034 0.000 0.277 60 Q C -2.676 173.071 176.000 -0.422 0.000 1.082 60 Q CA -2.185 53.477 55.803 -0.234 0.000 0.810 60 Q CB 4.274 32.947 28.738 -0.108 0.000 1.374 60 Q HN 0.792 8.411 8.270 -1.085 0.000 0.422 61 V N 2.596 122.456 119.914 -0.089 0.000 2.495 61 V HA 0.375 4.520 4.120 -0.204 -0.147 0.298 61 V C -1.626 174.470 176.094 0.003 0.000 1.031 61 V CA -1.482 60.761 62.300 -0.096 0.000 0.871 61 V CB 1.595 33.344 31.823 -0.124 0.000 0.988 61 V HN 0.506 8.730 8.190 0.056 0.000 0.432 62 L N 5.005 126.197 121.223 -0.051 0.000 2.342 62 L HA 0.707 5.355 4.340 0.136 -0.225 0.276 62 L C -1.347 175.518 176.870 -0.008 0.000 0.997 62 L CA -1.724 53.133 54.840 0.029 0.000 0.838 62 L CB 1.776 43.835 42.059 -0.000 0.000 1.224 62 L HN 0.835 8.868 8.230 -0.133 0.118 0.416 63 A N 5.398 128.313 122.820 0.159 0.000 2.269 63 A HA 0.747 5.392 4.320 -0.023 -0.339 0.302 63 A C -1.394 176.387 177.584 0.329 0.000 1.266 63 A CA -1.790 50.361 52.037 0.190 0.000 0.894 63 A CB 1.455 20.634 19.000 0.298 0.000 1.147 63 A HN 1.015 9.353 8.150 0.312 0.000 0.537 64 V N 6.601 126.599 119.914 0.140 0.000 2.328 64 V HA 0.134 4.455 4.120 0.111 -0.134 0.278 64 V C -1.510 174.630 176.094 0.077 0.000 1.021 64 V CA -0.611 61.710 62.300 0.036 0.000 0.838 64 V CB 1.157 32.801 31.823 -0.298 0.000 0.999 64 V HN 0.744 8.818 8.190 -0.020 0.104 0.447 65 A N 8.543 131.328 122.820 -0.059 0.000 2.260 65 A HA 1.070 5.339 4.320 -0.476 -0.235 0.308 65 A C -0.797 176.623 177.584 -0.274 0.000 1.254 65 A CA -2.449 49.380 52.037 -0.347 0.000 0.874 65 A CB 2.199 20.871 19.000 -0.547 0.000 1.153 65 A HN 1.011 9.192 8.150 0.050 0.000 0.527 66 Q N 4.134 123.753 119.800 -0.301 0.000 2.180 66 Q HA 0.454 4.482 4.340 -0.519 0.000 0.241 66 Q C -2.201 173.546 176.000 -0.422 0.000 0.970 66 Q CA -3.635 51.927 55.803 -0.402 0.000 0.919 66 Q CB -0.749 27.797 28.738 -0.320 0.000 1.222 66 Q HN -0.071 8.035 8.270 -0.273 0.000 0.482 67 P HA -0.015 4.388 4.420 -0.028 0.000 0.259 67 P C -1.684 175.525 177.300 -0.152 0.000 1.635 67 P CA 0.760 63.746 63.100 -0.189 0.000 1.199 67 P CB -1.222 30.401 31.700 -0.128 0.000 1.850 68 I N 0.832 121.301 120.570 -0.168 0.000 3.570 68 I HA 0.067 4.098 4.170 -0.233 0.000 0.270 68 I C 0.304 176.364 176.117 -0.095 0.000 1.162 68 I CA 0.303 61.452 61.300 -0.253 0.000 1.413 68 I CB 1.078 38.671 38.000 -0.679 0.000 1.437 68 I HN 0.388 8.481 8.210 -0.121 0.045 0.457 69 D N 0.598 120.995 120.400 -0.005 0.000 2.217 69 D HA 0.438 5.100 4.640 0.037 0.000 0.248 69 D C -2.182 174.167 176.300 0.082 0.000 1.008 69 D CA -1.838 52.193 54.000 0.052 0.000 0.914 69 D CB 0.582 41.432 40.800 0.083 0.000 1.182 69 D HN -0.184 8.183 8.370 -0.006 0.000 0.451 70 P HA -0.038 4.373 4.420 -0.016 0.000 0.267 70 P C 0.527 177.726 177.300 -0.169 0.000 1.201 70 P CA 0.064 63.142 63.100 -0.036 0.000 0.775 70 P CB 0.839 32.516 31.700 -0.039 0.000 0.854 71 I N 1.396 121.666 120.570 -0.500 0.000 2.264 71 I HA -0.494 3.022 4.170 -1.089 0.000 0.248 71 I C 0.998 176.918 176.117 -0.328 0.000 1.111 71 I CA 3.577 64.376 61.300 -0.835 0.000 1.382 71 I CB 0.453 37.788 38.000 -1.109 0.000 1.060 71 I HN 0.434 8.367 8.210 -0.461 0.000 0.418 72 E N -0.896 119.185 120.200 -0.199 0.000 2.106 72 E HA -0.269 4.029 4.350 -0.085 0.000 0.192 72 E C 1.544 178.125 176.600 -0.032 0.000 0.984 72 E CA 2.901 59.245 56.400 -0.092 0.000 0.806 72 E CB -1.246 28.415 29.700 -0.065 0.000 0.750 72 E HN 0.151 8.374 8.360 -0.205 0.014 0.458 73 S N -0.371 115.315 115.700 -0.024 0.000 2.399 73 S HA -0.280 4.224 4.470 0.057 0.000 0.231 73 S C 1.982 176.634 174.600 0.087 0.000 1.022 73 S CA 3.696 61.921 58.200 0.042 0.000 0.983 73 S CB -0.262 62.967 63.200 0.048 0.000 0.803 73 S HN -0.752 7.415 8.310 -0.056 0.109 0.480 74 V N 1.261 121.190 119.914 0.024 0.000 2.358 74 V HA -0.403 3.726 4.120 0.015 0.000 0.246 74 V C 1.734 177.915 176.094 0.144 0.000 1.047 74 V CA 3.801 66.124 62.300 0.038 0.000 1.035 74 V CB -0.909 30.904 31.823 -0.017 0.000 0.658 74 V HN -0.385 7.679 8.190 -0.037 0.104 0.452 75 R N -1.400 119.147 120.500 0.079 0.000 2.120 75 R HA -0.362 4.044 4.340 0.110 0.000 0.234 75 R C 2.226 178.594 176.300 0.114 0.000 1.123 75 R CA 3.653 59.806 56.100 0.088 0.000 0.975 75 R CB -0.618 29.700 30.300 0.031 0.000 0.866 75 R HN -0.501 7.697 8.270 0.016 0.082 0.446 76 Q N 0.188 120.056 119.800 0.113 0.000 2.084 76 Q HA -0.353 4.015 4.340 0.047 0.000 0.202 76 Q C 1.926 178.028 176.000 0.169 0.000 0.978 76 Q CA 3.592 59.455 55.803 0.099 0.000 0.844 76 Q CB -0.097 28.691 28.738 0.082 0.000 0.898 76 Q HN 0.371 8.487 8.270 0.095 0.210 0.426 77 Y N -0.174 120.248 120.300 0.203 0.000 2.145 77 Y HA -0.348 4.532 4.550 0.550 0.000 0.286 77 Y C 1.914 178.015 175.900 0.334 0.000 1.145 77 Y CA 3.598 61.931 58.100 0.389 0.000 1.148 77 Y CB 0.189 38.916 38.460 0.446 0.000 0.981 77 Y HN -0.543 7.895 8.280 0.393 0.078 0.507 78 V N -3.666 116.503 119.914 0.425 0.000 2.427 78 V HA -0.480 3.770 4.120 0.216 0.000 0.248 78 V C 1.620 177.786 176.094 0.120 0.000 1.051 78 V CA 3.833 66.267 62.300 0.223 0.000 1.048 78 V CB -0.973 30.930 31.823 0.133 0.000 0.666 78 V HN -0.066 8.291 8.190 0.393 0.069 0.456 79 K N 0.065 120.521 120.400 0.093 0.000 2.044 79 K HA -0.284 4.049 4.320 0.022 0.000 0.204 79 K C 1.979 178.561 176.600 -0.029 0.000 1.049 79 K CA 3.308 59.610 56.287 0.025 0.000 0.945 79 K CB -0.210 32.298 32.500 0.013 0.000 0.724 79 K HN 0.100 8.316 8.250 0.121 0.106 0.440 80 D N -2.048 118.295 120.400 -0.094 0.000 2.097 80 D HA -0.181 4.320 4.640 -0.233 0.000 0.197 80 D C 1.654 177.740 176.300 -0.358 0.000 0.984 80 D CA 2.631 56.447 54.000 -0.307 0.000 0.826 80 D CB 0.449 40.916 40.800 -0.556 0.000 0.973 80 D HN -0.200 8.148 8.370 -0.038 0.000 0.460 81 Y N -3.804 116.468 120.300 -0.046 0.000 2.466 81 Y HA 0.088 4.614 4.550 -0.039 0.000 0.272 81 Y C -0.463 175.441 175.900 0.006 0.000 1.169 81 Y CA -0.346 57.738 58.100 -0.028 0.000 1.285 81 Y CB 0.306 38.748 38.460 -0.030 0.000 1.078 81 Y HN -0.733 7.561 8.280 0.024 0.000 0.523 82 G N 0.715 109.570 108.800 0.091 0.000 2.367 82 G HA2 -0.371 3.599 3.960 0.017 0.000 0.295 82 G HA3 -0.371 3.612 3.960 0.039 0.000 0.295 82 G C 0.071 174.986 174.900 0.026 0.000 1.019 82 G CA 0.448 45.574 45.100 0.044 0.000 1.224 82 G HN -0.771 7.373 8.290 0.054 0.179 0.510 83 L N 2.939 124.131 121.223 -0.052 0.000 2.433 83 L HA 0.062 4.297 4.340 -0.176 0.000 0.275 83 L C -0.840 175.845 176.870 -0.308 0.000 1.128 83 L CA -1.874 52.775 54.840 -0.318 0.000 0.875 83 L CB 0.112 41.747 42.059 -0.706 0.000 1.171 83 L HN -0.529 7.691 8.230 -0.017 0.000 0.463 84 P HA 0.155 4.580 4.420 0.008 0.000 0.255 84 P C -2.256 175.129 177.300 0.142 0.000 1.357 84 P CA 0.293 63.423 63.100 0.050 0.000 0.839 84 P CB -0.117 31.671 31.700 0.147 0.000 1.356 85 F N -3.683 116.297 119.950 0.051 0.000 2.577 85 F HA 0.433 4.985 4.527 0.042 0.000 0.318 85 F C -1.865 173.963 175.800 0.047 0.000 1.065 85 F CA -2.844 55.180 58.000 0.040 0.000 0.929 85 F CB 2.050 41.062 39.000 0.022 0.000 1.237 85 F HN -0.817 6.976 8.300 -0.651 0.117 0.468 86 T N 3.994 118.667 114.554 0.199 0.000 2.851 86 T HA 0.108 4.494 4.350 0.059 0.000 0.298 86 T C -1.366 173.449 174.700 0.191 0.000 0.977 86 T CA 0.474 62.649 62.100 0.126 0.000 1.126 86 T CB 0.519 69.453 68.868 0.110 0.000 0.916 86 T HN -0.043 8.344 8.240 0.245 0.000 0.529 87 V N 5.872 125.882 119.914 0.160 0.000 2.555 87 V HA 0.740 5.260 4.120 0.303 -0.218 0.302 87 V C -1.041 175.176 176.094 0.204 0.000 1.038 87 V CA -1.418 61.027 62.300 0.242 0.000 0.887 87 V CB 2.128 34.124 31.823 0.287 0.000 0.991 87 V HN 0.371 8.627 8.190 0.110 0.000 0.434 88 M N 4.334 124.059 119.600 0.208 0.000 2.777 88 M HA 0.437 5.028 4.480 0.185 0.000 0.307 88 M C -2.055 174.372 176.300 0.212 0.000 1.228 88 M CA -1.540 53.871 55.300 0.186 0.000 0.871 88 M CB 3.577 36.269 32.600 0.152 0.000 1.721 88 M HN 0.763 9.084 8.290 0.230 0.108 0.487 89 Y N 1.324 121.658 120.300 0.058 0.000 2.338 89 Y HA 0.584 5.368 4.550 -0.007 -0.239 0.328 89 Y C -1.222 174.705 175.900 0.046 0.000 0.965 89 Y CA -1.729 56.385 58.100 0.024 0.000 1.208 89 Y CB 2.031 40.496 38.460 0.008 0.000 1.132 89 Y HN 0.421 8.854 8.280 0.255 0.000 0.469 90 D N 9.259 129.471 120.400 -0.313 0.000 2.608 90 D HA 0.053 4.669 4.640 -0.040 0.000 0.224 90 D C -0.350 175.735 176.300 -0.359 0.000 1.123 90 D CA -0.488 53.399 54.000 -0.189 0.000 1.030 90 D CB -0.441 40.344 40.800 -0.025 0.000 1.093 90 D HN 0.490 8.524 8.370 -0.357 0.121 0.497 91 A N 3.599 126.254 122.820 -0.274 0.000 1.883 91 A HA -0.369 3.725 4.320 -0.377 0.000 0.217 91 A C 0.515 178.049 177.584 -0.082 0.000 1.186 91 A CA 2.896 54.836 52.037 -0.162 0.000 0.624 91 A CB -0.114 18.969 19.000 0.139 0.000 0.822 91 A HN -0.460 7.597 8.150 -0.096 0.035 0.444 92 D N -5.575 114.804 120.400 -0.035 0.000 2.348 92 D HA -0.145 4.487 4.640 -0.014 0.000 0.211 92 D C -0.089 176.194 176.300 -0.029 0.000 0.998 92 D CA 0.065 54.055 54.000 -0.016 0.000 0.873 92 D CB -0.028 40.777 40.800 0.008 0.000 0.925 92 D HN 0.165 8.525 8.370 -0.016 0.000 0.524 93 K N -6.481 113.892 120.400 -0.045 0.000 3.472 93 K HA -0.449 4.098 4.320 -0.031 -0.246 0.315 93 K C -0.205 176.396 176.600 0.002 0.000 1.320 93 K CA 1.338 57.607 56.287 -0.030 0.000 0.962 93 K CB -2.397 30.079 32.500 -0.039 0.000 1.251 93 K HN -0.485 7.554 8.250 -0.066 0.171 0.443 94 A N -1.548 121.278 122.820 0.011 0.000 1.969 94 A HA -0.204 4.111 4.320 -0.009 0.000 0.218 94 A C 1.127 178.718 177.584 0.012 0.000 1.169 94 A CA 3.068 55.108 52.037 0.006 0.000 0.635 94 A CB -0.101 18.904 19.000 0.009 0.000 0.810 94 A HN 0.286 8.791 8.150 0.011 -0.348 0.445 95 V N -1.684 118.270 119.914 0.067 0.000 2.379 95 V HA -0.435 3.678 4.120 -0.012 0.000 0.245 95 V C 1.974 178.200 176.094 0.220 0.000 1.044 95 V CA 3.929 66.295 62.300 0.111 0.000 1.036 95 V CB -0.536 31.413 31.823 0.209 0.000 0.664 95 V HN -0.326 7.967 8.190 0.082 -0.054 0.453 96 G N -1.659 107.256 108.800 0.192 0.000 2.408 96 G HA2 -0.309 3.332 3.960 -0.531 0.000 0.217 96 G HA3 -0.309 3.438 3.960 -0.355 0.000 0.217 96 G C 1.309 176.127 174.900 -0.136 0.000 1.150 96 G CA 1.977 46.953 45.100 -0.208 0.000 0.776 96 G HN 0.069 8.848 8.290 0.202 -0.368 0.542 97 Q N 0.951 120.717 119.800 -0.057 0.000 2.167 97 Q HA -0.387 3.912 4.340 -0.068 0.000 0.202 97 Q C 2.405 178.368 176.000 -0.061 0.000 0.970 97 Q CA 2.523 58.292 55.803 -0.055 0.000 0.855 97 Q CB -0.059 28.656 28.738 -0.038 0.000 0.911 97 Q HN 0.313 8.391 8.270 -0.025 0.178 0.438 98 A N 0.218 122.986 122.820 -0.085 0.000 1.873 98 A HA -0.233 4.013 4.320 -0.124 0.000 0.215 98 A C 2.023 179.497 177.584 -0.183 0.000 1.186 98 A CA 2.833 54.769 52.037 -0.167 0.000 0.616 98 A CB -0.645 18.192 19.000 -0.273 0.000 0.823 98 A HN -0.036 7.862 8.150 -0.065 0.213 0.442 99 F N -2.576 117.337 119.950 -0.062 0.000 2.293 99 F HA -0.232 4.277 4.527 -0.030 0.000 0.300 99 F C 0.731 176.479 175.800 -0.088 0.000 1.086 99 F CA 1.554 59.522 58.000 -0.054 0.000 1.375 99 F CB 0.358 39.354 39.000 -0.007 0.000 1.045 99 F HN -0.598 7.684 8.300 -0.030 0.000 0.516 100 G N -2.608 106.215 108.800 0.038 0.000 2.368 100 G HA2 -0.457 3.467 3.960 -0.060 0.000 0.290 100 G HA3 -0.457 3.491 3.960 -0.020 0.000 0.290 100 G C -0.060 174.799 174.900 -0.068 0.000 1.098 100 G CA 0.352 45.433 45.100 -0.031 0.000 1.073 100 G HN -0.342 7.822 8.290 0.011 0.132 0.511 101 T N -1.960 112.505 114.554 -0.148 0.000 3.031 101 T HA 0.062 4.321 4.350 -0.153 0.000 0.236 101 T C 1.561 176.063 174.700 -0.329 0.000 1.005 101 T CA -0.001 61.965 62.100 -0.224 0.000 1.230 101 T CB 1.484 70.176 68.868 -0.294 0.000 0.913 101 T HN -0.623 7.513 8.240 -0.173 0.000 0.419 102 Q N -3.785 115.739 119.800 -0.459 0.000 2.816 102 Q HA -0.430 3.682 4.340 -0.381 0.000 0.176 102 Q C -1.305 174.181 176.000 -0.857 0.000 2.348 102 Q CA 2.129 57.633 55.803 -0.499 0.000 0.831 102 Q CB -1.081 27.508 28.738 -0.248 0.000 0.775 102 Q HN 0.349 8.375 8.270 -0.406 0.000 0.809 103 V N -2.398 117.090 119.914 -0.711 0.000 2.439 103 V HA 0.132 3.975 4.120 -0.463 0.000 0.282 103 V C -1.407 174.335 176.094 -0.586 0.000 1.039 103 V CA -0.811 61.166 62.300 -0.538 0.000 0.913 103 V CB 0.855 32.540 31.823 -0.230 0.000 0.983 103 V HN -0.431 7.320 8.190 -0.513 0.130 0.460 104 Y N 3.995 124.357 120.300 0.104 0.000 2.536 104 Y HA 0.443 5.084 4.550 0.151 0.000 0.347 104 Y C -1.426 174.570 175.900 0.160 0.000 1.000 104 Y CA -3.629 54.576 58.100 0.176 0.000 1.051 104 Y CB 1.012 39.661 38.460 0.314 0.000 1.259 104 Y HN -0.080 8.164 8.280 -0.059 0.000 0.468 105 P HA 0.599 5.475 4.420 0.471 -0.173 0.278 105 P C -1.612 175.820 177.300 0.221 0.000 1.258 105 P CA -0.699 62.576 63.100 0.292 0.000 0.811 105 P CB 2.072 33.848 31.700 0.127 0.000 1.063 106 T N 1.183 115.897 114.554 0.267 0.000 3.172 106 T HA 0.449 5.022 4.350 0.111 -0.156 0.320 106 T C -1.621 173.167 174.700 0.147 0.000 1.085 106 T CA -0.416 61.794 62.100 0.183 0.000 1.052 106 T CB 1.932 70.906 68.868 0.177 0.000 1.107 106 T HN 0.005 8.458 8.240 0.354 0.000 0.458 107 S N 8.914 124.650 115.700 0.060 0.000 2.429 107 S HA 0.347 4.893 4.470 -0.054 -0.108 0.302 107 S C -1.468 173.136 174.600 0.008 0.000 1.115 107 S CA -0.977 57.217 58.200 -0.011 0.000 1.095 107 S CB 0.593 63.746 63.200 -0.078 0.000 0.987 107 S HN 0.707 8.968 8.310 0.072 0.093 0.474 108 V N 7.133 127.003 119.914 -0.074 0.000 2.435 108 V HA 0.559 4.833 4.120 -0.058 -0.189 0.290 108 V C -1.158 174.884 176.094 -0.087 0.000 1.030 108 V CA -0.948 61.287 62.300 -0.109 0.000 0.881 108 V CB 1.550 33.202 31.823 -0.285 0.000 0.983 108 V HN 1.047 9.034 8.190 -0.129 0.125 0.445 109 L N 6.745 127.950 121.223 -0.029 0.000 2.265 109 L HA 0.473 4.957 4.340 0.013 -0.136 0.289 109 L C -0.813 176.062 176.870 0.008 0.000 1.033 109 L CA -1.528 53.316 54.840 0.007 0.000 0.814 109 L CB -0.200 41.881 42.059 0.036 0.000 1.203 109 L HN 0.956 9.056 8.230 -0.024 0.115 0.423 110 I N 4.222 124.797 120.570 0.008 0.000 2.336 110 I HA 0.241 4.443 4.170 0.054 0.000 0.292 110 I C -0.422 175.733 176.117 0.063 0.000 0.991 110 I CA -1.001 60.321 61.300 0.037 0.000 1.227 110 I CB 1.537 39.557 38.000 0.033 0.000 1.366 110 I HN 0.915 9.012 8.210 -0.013 0.105 0.466 111 G N 3.143 111.989 108.800 0.077 0.000 2.611 111 G HA2 0.063 4.090 3.960 0.110 0.000 0.273 111 G HA3 0.063 4.433 3.960 0.087 -0.358 0.273 111 G C -0.687 174.278 174.900 0.108 0.000 1.305 111 G CA -0.688 44.469 45.100 0.096 0.000 1.010 111 G HN 0.419 8.753 8.290 0.073 0.000 0.509 112 K N -3.657 116.817 120.400 0.123 0.000 2.426 112 K HA -0.025 4.545 4.320 0.109 -0.185 0.193 112 K C 1.195 177.847 176.600 0.086 0.000 1.028 112 K CA 0.966 57.320 56.287 0.112 0.000 1.047 112 K CB -0.037 32.539 32.500 0.126 0.000 0.821 112 K HN 0.313 8.641 8.250 0.129 0.000 0.513 113 K N 0.016 120.468 120.400 0.087 0.000 2.276 113 K HA -0.078 4.284 4.320 0.071 0.000 0.198 113 K C -0.913 175.735 176.600 0.080 0.000 1.052 113 K CA 0.303 56.636 56.287 0.077 0.000 0.984 113 K CB 0.449 32.991 32.500 0.070 0.000 0.836 113 K HN -0.301 8.150 8.250 0.090 -0.147 0.490 114 G N -4.995 103.859 108.800 0.089 0.000 2.148 114 G HA2 -0.166 3.867 3.960 0.123 0.000 0.157 114 G HA3 -0.166 3.861 3.960 0.112 0.000 0.157 114 G C -0.209 174.750 174.900 0.097 0.000 1.012 114 G CA -0.038 45.126 45.100 0.107 0.000 0.677 114 G HN -0.303 8.040 8.290 0.088 0.000 0.506 115 E N -0.587 119.662 120.200 0.082 0.000 2.208 115 E HA -0.069 4.318 4.350 0.062 0.000 0.193 115 E C -0.283 176.366 176.600 0.081 0.000 0.988 115 E CA 0.771 57.213 56.400 0.069 0.000 0.828 115 E CB -0.065 29.669 29.700 0.056 0.000 0.763 115 E HN 0.072 8.480 8.360 0.080 0.000 0.478 116 I N -4.817 115.812 120.570 0.099 0.000 8.182 116 I HA -0.403 3.833 4.170 0.110 0.000 0.126 116 I C -0.682 175.479 176.117 0.073 0.000 1.835 116 I CA -0.017 61.354 61.300 0.117 0.000 2.072 116 I CB -2.468 35.655 38.000 0.206 0.000 3.753 116 I HN -0.291 7.929 8.210 0.100 0.050 0.180 117 L N 4.994 126.243 121.223 0.043 0.000 2.228 117 L HA -0.002 4.351 4.340 0.020 0.000 0.196 117 L C 0.429 177.289 176.870 -0.016 0.000 1.162 117 L CA 1.631 56.481 54.840 0.016 0.000 0.801 117 L CB 0.507 42.575 42.059 0.015 0.000 0.983 117 L HN 0.435 8.691 8.230 0.042 0.000 0.471 118 K N -1.833 118.546 120.400 -0.034 0.000 2.156 118 K HA 0.087 4.333 4.320 -0.123 0.000 0.254 118 K C -1.465 175.072 176.600 -0.106 0.000 0.950 118 K CA -1.350 54.878 56.287 -0.099 0.000 0.849 118 K CB 2.114 34.551 32.500 -0.105 0.000 1.100 118 K HN -0.517 7.724 8.250 -0.014 0.000 0.434 119 T N 2.968 117.414 114.554 -0.180 0.000 2.864 119 T HA 0.297 4.733 4.350 -0.070 -0.128 0.310 119 T C -1.274 173.290 174.700 -0.227 0.000 1.040 119 T CA -1.018 61.000 62.100 -0.136 0.000 0.977 119 T CB 0.165 68.978 68.868 -0.092 0.000 0.976 119 T HN 0.106 8.207 8.240 -0.231 0.000 0.459 120 Y N 7.242 127.488 120.300 -0.089 0.000 2.327 120 Y HA 0.037 4.525 4.550 -0.102 0.000 0.336 120 Y C -1.496 174.355 175.900 -0.082 0.000 1.035 120 Y CA 0.206 58.243 58.100 -0.106 0.000 1.165 120 Y CB 1.334 39.701 38.460 -0.155 0.000 1.181 120 Y HN 0.887 9.224 8.280 0.095 0.000 0.494 121 V N 4.076 124.030 119.914 0.067 0.000 2.540 121 V HA 0.332 4.605 4.120 0.046 -0.125 0.302 121 V C 0.490 176.600 176.094 0.026 0.000 1.035 121 V CA -1.186 61.132 62.300 0.031 0.000 0.873 121 V CB 1.733 33.547 31.823 -0.016 0.000 0.992 121 V HN 0.273 8.495 8.190 0.053 0.000 0.428 122 G N 9.508 118.323 108.800 0.025 0.000 3.031 122 G HA2 -0.434 3.541 3.960 0.025 0.000 0.289 122 G HA3 -0.434 3.529 3.960 0.005 0.000 0.289 122 G C -1.710 173.169 174.900 -0.034 0.000 1.393 122 G CA 0.625 45.730 45.100 0.008 0.000 1.010 122 G HN 0.816 9.028 8.290 0.045 0.105 0.579 123 E N 5.205 125.370 120.200 -0.059 0.000 2.073 123 E HA 0.447 4.697 4.350 -0.168 0.000 0.269 123 E C -1.770 174.683 176.600 -0.244 0.000 0.917 123 E CA -3.827 52.486 56.400 -0.144 0.000 0.757 123 E CB 0.547 30.186 29.700 -0.100 0.000 1.111 123 E HN -0.166 8.174 8.360 -0.033 0.000 0.410 124 P HA 0.037 4.103 4.420 -0.591 0.000 0.277 124 P C -1.245 175.463 177.300 -0.987 0.000 1.354 124 P CA -0.746 61.917 63.100 -0.728 0.000 0.891 124 P CB 0.575 31.809 31.700 -0.776 0.000 1.058 125 D N 4.139 124.139 120.400 -0.667 0.000 2.536 125 D HA -0.266 4.142 4.640 -0.386 0.000 0.260 125 D C 1.406 177.379 176.300 -0.545 0.000 1.270 125 D CA 1.102 54.823 54.000 -0.465 0.000 0.934 125 D CB 0.762 41.458 40.800 -0.172 0.000 1.129 125 D HN -0.146 7.961 8.370 -0.437 0.000 0.533 126 F N 6.090 125.881 119.950 -0.265 0.000 2.134 126 F HA -0.321 3.861 4.527 -0.574 0.000 0.299 126 F C 1.810 177.506 175.800 -0.173 0.000 1.097 126 F CA 3.181 60.995 58.000 -0.311 0.000 1.264 126 F CB -0.456 38.485 39.000 -0.099 0.000 1.001 126 F HN -0.116 7.965 8.300 -0.366 0.000 0.479 127 G N -1.343 107.537 108.800 0.132 0.000 2.459 127 G HA2 -0.303 3.783 3.960 0.210 0.000 0.217 127 G HA3 -0.303 3.713 3.960 0.094 0.000 0.217 127 G C 1.355 176.283 174.900 0.046 0.000 1.183 127 G CA 1.981 47.155 45.100 0.124 0.000 0.776 127 G HN 0.144 8.552 8.290 0.133 -0.039 0.552 128 K N 0.963 121.348 120.400 -0.024 0.000 2.305 128 K HA -0.162 4.158 4.320 0.001 0.000 0.199 128 K C 2.009 178.556 176.600 -0.088 0.000 1.047 128 K CA 2.201 58.474 56.287 -0.022 0.000 0.976 128 K CB 0.053 32.568 32.500 0.024 0.000 0.765 128 K HN 0.222 8.898 8.250 -0.043 -0.452 0.474 129 L N 1.867 122.926 121.223 -0.274 0.000 2.027 129 L HA -0.262 3.880 4.340 -0.329 0.000 0.206 129 L C 1.630 178.276 176.870 -0.373 0.000 1.074 129 L CA 2.812 57.380 54.840 -0.452 0.000 0.745 129 L CB -0.264 41.309 42.059 -0.810 0.000 0.898 129 L HN 0.147 8.076 8.230 -0.308 0.116 0.433 130 Y N -2.439 117.754 120.300 -0.178 0.000 2.200 130 Y HA -0.413 3.964 4.550 -0.288 0.000 0.290 130 Y C 2.610 178.389 175.900 -0.203 0.000 1.137 130 Y CA 3.605 61.593 58.100 -0.186 0.000 1.163 130 Y CB -0.743 37.678 38.460 -0.064 0.000 0.988 130 Y HN 0.270 8.393 8.280 -0.261 0.000 0.518 131 Q N -2.350 117.460 119.800 0.016 0.000 2.167 131 Q HA -0.317 4.007 4.340 -0.026 0.000 0.202 131 Q C 2.564 178.509 176.000 -0.092 0.000 0.970 131 Q CA 2.961 58.746 55.803 -0.029 0.000 0.855 131 Q CB -0.542 28.197 28.738 0.002 0.000 0.911 131 Q HN -0.345 7.952 8.270 0.044 0.000 0.438 132 E N 1.081 121.216 120.200 -0.110 0.000 2.158 132 E HA -0.157 4.144 4.350 -0.082 0.000 0.191 132 E C 2.495 178.958 176.600 -0.228 0.000 0.982 132 E CA 2.392 58.724 56.400 -0.114 0.000 0.823 132 E CB -0.199 29.478 29.700 -0.038 0.000 0.766 132 E HN -0.298 7.791 8.360 -0.102 0.210 0.468 133 I N -0.271 120.077 120.570 -0.371 0.000 2.315 133 I HA -0.525 3.300 4.170 -0.574 0.000 0.248 133 I C 1.740 177.287 176.117 -0.951 0.000 1.117 133 I CA 3.799 64.685 61.300 -0.689 0.000 1.404 133 I CB -0.083 37.340 38.000 -0.961 0.000 1.071 133 I HN 0.214 8.123 8.210 -0.325 0.106 0.419 134 D N -0.493 119.521 120.400 -0.644 0.000 2.144 134 D HA -0.263 3.840 4.640 -0.895 0.000 0.199 134 D C 1.969 178.131 176.300 -0.230 0.000 0.984 134 D CA 3.649 57.350 54.000 -0.497 0.000 0.834 134 D CB -0.013 40.685 40.800 -0.170 0.000 0.955 134 D HN 0.187 8.187 8.370 -0.437 0.108 0.465 135 T N 2.729 117.182 114.554 -0.168 0.000 2.833 135 T HA -0.388 3.960 4.350 -0.004 0.000 0.269 135 T C 1.467 176.155 174.700 -0.021 0.000 1.054 135 T CA 4.525 66.592 62.100 -0.056 0.000 1.135 135 T CB -0.250 68.590 68.868 -0.046 0.000 0.869 135 T HN -0.081 7.843 8.240 -0.196 0.198 0.466 136 A N 1.094 123.846 122.820 -0.114 0.000 1.969 136 A HA -0.263 4.094 4.320 0.062 0.000 0.218 136 A C 1.452 179.224 177.584 0.313 0.000 1.169 136 A CA 3.513 55.560 52.037 0.016 0.000 0.635 136 A CB -0.752 18.190 19.000 -0.097 0.000 0.810 136 A HN -0.018 7.850 8.150 -0.262 0.125 0.445 137 W N -3.128 118.187 121.300 0.025 0.000 2.378 137 W HA -0.413 4.272 4.660 0.041 0.000 0.313 137 W C 1.740 178.275 176.519 0.026 0.000 1.197 137 W CA 1.063 58.427 57.345 0.032 0.000 1.304 137 W CB -0.088 29.393 29.460 0.035 0.000 1.148 137 W HN -0.988 7.043 8.180 -0.047 0.121 0.494 138 R N -2.017 118.651 120.500 0.281 0.000 2.091 138 R HA -0.416 4.016 4.340 0.154 0.000 0.238 138 R C 1.339 177.711 176.300 0.121 0.000 1.136 138 R CA 2.325 58.521 56.100 0.159 0.000 0.959 138 R CB 0.104 30.468 30.300 0.106 0.000 0.856 138 R HN -0.230 8.196 8.270 0.259 0.000 0.437 139 N N 1.351 120.122 118.700 0.118 0.000 2.394 139 N HA -0.092 4.696 4.740 0.080 0.000 0.288 139 N C 0.778 176.351 175.510 0.104 0.000 1.272 139 N CA 0.711 53.820 53.050 0.098 0.000 1.004 139 N CB -1.338 37.202 38.487 0.087 0.000 1.393 139 N HN 0.238 8.575 8.380 0.122 0.116 0.488 140 S N 3.255 119.004 115.700 0.081 0.000 2.344 140 S HA -0.257 4.248 4.470 0.058 0.000 0.217 140 S C 0.460 175.088 174.600 0.047 0.000 1.033 140 S CA 3.504 61.738 58.200 0.056 0.000 1.017 140 S CB 0.055 63.278 63.200 0.037 0.000 0.941 140 S HN -0.081 8.274 8.310 0.074 0.000 0.430 141 D N -1.238 119.199 120.400 0.063 0.000 2.338 141 D HA -0.038 4.645 4.640 0.073 0.000 0.224 141 D C -0.908 175.454 176.300 0.103 0.000 0.967 141 D CA -0.125 53.931 54.000 0.094 0.000 0.896 141 D CB 0.779 41.660 40.800 0.135 0.000 1.028 141 D HN -0.198 8.213 8.370 0.068 0.000 0.493 142 A N -0.306 122.563 122.820 0.081 0.000 2.917 142 A HA -0.258 4.099 4.320 0.062 0.000 0.286 142 A C -1.208 176.403 177.584 0.045 0.000 1.435 142 A CA 0.287 52.364 52.037 0.066 0.000 0.737 142 A CB -1.217 17.824 19.000 0.069 0.000 1.049 142 A HN -0.286 7.911 8.150 0.079 0.000 0.483 143 E N -4.052 116.170 120.200 0.037 0.000 6.456 143 E HA -0.345 3.981 4.350 -0.040 0.000 0.224 143 E C -0.721 175.846 176.600 -0.055 0.000 1.370 143 E CA 0.634 57.027 56.400 -0.012 0.000 1.397 143 E CB 0.068 29.770 29.700 0.003 0.000 0.962 143 E HN 0.112 8.504 8.360 0.054 0.000 0.301 144 G N 2.814 111.580 108.800 -0.057 0.000 3.899 144 G HA2 0.029 3.816 3.960 -0.289 0.000 0.293 144 G HA3 0.029 4.144 3.960 -0.050 -0.186 0.293 144 G C -0.681 174.166 174.900 -0.088 0.000 1.054 144 G CA -0.569 44.446 45.100 -0.141 0.000 0.846 144 G HN 0.431 8.704 8.290 -0.028 0.000 0.525 145 H N -2.074 116.888 119.070 -0.180 0.000 2.992 145 H HA -0.341 4.171 4.556 -0.343 -0.162 0.266 145 H C -0.579 174.686 175.328 -0.104 0.000 1.200 145 H CA 0.114 56.054 56.048 -0.180 0.000 1.135 145 H CB -3.425 26.354 29.762 0.028 0.000 1.282 145 H HN -0.612 7.941 8.280 -0.028 -0.290 0.351 146 H N -7.684 111.472 119.070 0.144 0.000 3.211 146 H HA -0.356 4.183 4.556 -0.029 0.000 0.240 146 H C -0.736 174.420 175.328 -0.286 0.000 1.148 146 H CA 1.829 57.845 56.048 -0.052 0.000 1.160 146 H CB -1.581 28.123 29.762 -0.096 0.000 1.232 146 H HN -0.016 8.182 8.280 -0.195 -0.035 0.321 147 H N -1.985 117.233 119.070 0.247 0.000 2.699 147 H HA 0.083 4.770 4.556 0.217 0.000 0.256 147 H C -1.871 173.635 175.328 0.296 0.000 1.376 147 H CA -0.773 55.422 56.048 0.245 0.000 1.549 147 H CB 1.031 30.921 29.762 0.213 0.000 1.686 147 H HN -0.555 7.691 8.280 0.255 0.187 0.550 148 H N 4.829 124.029 119.070 0.217 0.000 3.138 148 H HA -0.140 4.449 4.556 0.055 0.000 0.275 148 H C 0.185 175.632 175.328 0.198 0.000 0.997 148 H CA 1.339 57.464 56.048 0.129 0.000 1.460 148 H CB -0.041 29.756 29.762 0.060 0.000 1.524 148 H HN 0.454 8.932 8.280 0.331 0.000 0.532 149 H N 3.516 122.557 119.070 -0.048 0.000 2.865 149 H HA 0.243 4.874 4.556 0.125 0.000 0.247 149 H C -1.228 174.112 175.328 0.020 0.000 1.181 149 H CA -0.381 55.694 56.048 0.044 0.000 0.975 149 H CB 0.267 30.064 29.762 0.058 0.000 1.899 149 H HN 0.791 8.777 8.280 -0.489 0.000 0.651 150 H N 0.000 118.743 119.070 -0.545 0.000 2.539 150 H HA 0.000 4.458 4.556 -0.163 0.000 0.296 150 H CA 0.000 55.806 56.048 -0.403 0.000 1.023 150 H CB 0.000 29.500 29.762 -0.436 0.000 1.292 150 H HN 0.000 7.727 8.280 -0.820 0.061 0.496