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 2roh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSPFADPNSL ALANVPLSRS KRPDFGQRRI RRPFTVAEVE LLVEAVEHLG DATA SEQUENCE TGRWRDVKFR AFENVHHRTY VDLKDKWKTL VHTASIAPQQ RRGAPVPQEL DATA SEQUENCE LDRVLAAQAY WSVDSSGRIV TL 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 3.955 3.960 -0.009 0.000 0.244 1 G C 0.000 174.859 174.900 -0.068 0.000 0.946 1 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 2 S N 1.266 116.877 115.700 -0.149 0.000 2.648 2 S HA 0.760 5.134 4.470 -0.160 0.000 0.305 2 S C -2.342 172.035 174.600 -0.371 0.000 1.094 2 S CA -1.258 56.795 58.200 -0.244 0.000 0.983 2 S CB 3.126 66.150 63.200 -0.293 0.000 1.101 2 S HN 0.116 8.335 8.310 -0.152 0.000 0.514 3 P HA 0.187 4.541 4.420 -0.111 0.000 0.272 3 P C -1.845 175.213 177.300 -0.404 0.000 1.230 3 P CA -0.161 62.804 63.100 -0.225 0.000 0.788 3 P CB 0.586 32.218 31.700 -0.114 0.000 0.949 4 F N -0.989 118.961 119.950 0.000 0.000 2.577 4 F HA 0.076 4.603 4.527 0.000 0.000 0.318 4 F C -0.298 175.502 175.800 0.000 0.000 1.065 4 F CA -0.638 57.362 58.000 0.000 0.000 0.929 4 F CB 2.674 41.674 39.000 0.000 0.000 1.237 4 F HN -0.295 8.070 8.300 0.109 0.000 0.468 5 A N 2.723 125.686 122.820 0.240 0.000 2.578 5 A HA -0.297 4.088 4.320 0.108 0.000 0.298 5 A C -1.208 176.421 177.584 0.074 0.000 1.472 5 A CA 0.652 52.763 52.037 0.124 0.000 0.734 5 A CB -1.566 17.494 19.000 0.099 0.000 1.091 5 A HN 0.449 8.790 8.150 0.318 0.000 0.426 6 D N -0.879 119.553 120.400 0.053 0.000 2.340 6 D HA 0.161 4.817 4.640 0.026 0.000 0.243 6 D C -0.820 175.491 176.300 0.019 0.000 0.988 6 D CA -2.392 51.623 54.000 0.025 0.000 0.959 6 D CB 0.366 41.167 40.800 0.002 0.000 1.226 6 D HN -0.480 7.927 8.370 0.061 0.000 0.509 7 P HA -0.153 4.274 4.420 0.012 0.000 0.217 7 P C -0.694 176.609 177.300 0.005 0.000 1.151 7 P CA 0.428 63.533 63.100 0.009 0.000 0.828 7 P CB 0.204 31.908 31.700 0.006 0.000 0.788 8 N N -1.607 117.092 118.700 -0.001 0.000 2.746 8 N HA -0.159 4.575 4.740 -0.010 0.000 0.250 8 N C -0.980 174.528 175.510 -0.003 0.000 1.055 8 N CA 0.199 53.246 53.050 -0.005 0.000 0.699 8 N CB -0.958 37.526 38.487 -0.004 0.000 0.919 8 N HN -0.101 8.278 8.380 -0.002 0.000 0.548 9 S N -0.662 115.036 115.700 -0.003 0.000 2.558 9 S HA -0.113 4.356 4.470 -0.000 0.000 0.288 9 S C 0.247 174.845 174.600 -0.003 0.000 1.318 9 S CA 0.553 58.752 58.200 -0.002 0.000 1.056 9 S CB 0.564 63.763 63.200 -0.002 0.000 0.853 9 S HN -0.140 8.169 8.310 -0.003 0.000 0.505 10 L N 3.046 124.267 121.223 -0.002 0.000 2.479 10 L HA 0.002 4.340 4.340 -0.004 0.000 0.249 10 L C 1.185 178.053 176.870 -0.003 0.000 1.178 10 L CA -0.156 54.683 54.840 -0.003 0.000 0.811 10 L CB 0.387 42.445 42.059 -0.002 0.000 1.187 10 L HN -0.044 8.186 8.230 -0.001 0.000 0.480 11 A N 0.394 123.212 122.820 -0.003 0.000 2.066 11 A HA -0.105 4.213 4.320 -0.003 0.000 0.218 11 A C -0.256 177.326 177.584 -0.002 0.000 1.157 11 A CA 0.959 52.994 52.037 -0.003 0.000 0.670 11 A CB -0.040 18.958 19.000 -0.003 0.000 0.804 11 A HN 0.177 8.325 8.150 -0.003 0.000 0.453 12 L N -2.425 118.797 121.223 -0.002 0.000 2.932 12 L HA -0.269 4.071 4.340 -0.001 0.000 0.604 12 L C -1.608 175.261 176.870 -0.001 0.000 1.002 12 L CA -0.491 54.349 54.840 -0.001 0.000 1.316 12 L CB 0.159 42.218 42.059 -0.001 0.000 1.668 12 L HN -0.496 7.701 8.230 -0.002 0.032 0.803 13 A N 4.245 127.064 122.820 -0.001 0.000 2.352 13 A HA 0.206 4.525 4.320 -0.001 0.000 0.299 13 A C -1.381 176.203 177.584 -0.001 0.000 1.160 13 A CA -0.465 51.571 52.037 -0.001 0.000 0.933 13 A CB 1.355 20.354 19.000 -0.001 0.000 1.387 13 A HN -0.003 8.146 8.150 -0.001 0.000 0.487 14 N N -1.023 117.677 118.700 -0.000 0.000 2.249 14 N HA 0.186 4.925 4.740 -0.000 0.000 0.296 14 N C -1.548 173.962 175.510 -0.000 0.000 1.051 14 N CA -0.240 52.809 53.050 -0.000 0.000 0.815 14 N CB 1.447 39.934 38.487 -0.000 0.000 1.487 14 N HN 0.016 8.396 8.380 -0.001 0.000 0.475 15 V N 0.685 120.598 119.914 -0.000 0.000 2.769 15 V HA 0.671 4.791 4.120 -0.000 0.000 0.312 15 V C -1.940 174.154 176.094 -0.000 0.000 1.058 15 V CA -2.634 59.666 62.300 -0.000 0.000 0.952 15 V CB 0.306 32.129 31.823 -0.000 0.000 1.019 15 V HN 0.108 8.298 8.190 -0.000 0.000 0.445 16 P HA 0.431 4.851 4.420 -0.000 0.000 0.272 16 P C -1.964 175.336 177.300 -0.000 0.000 1.230 16 P CA -0.292 62.808 63.100 -0.000 0.000 0.788 16 P CB 1.897 33.597 31.700 -0.000 0.000 0.949 17 L N 0.176 121.398 121.223 -0.000 0.000 2.612 17 L HA 0.391 4.731 4.340 -0.000 0.000 0.256 17 L C -1.018 175.852 176.870 -0.001 0.000 0.949 17 L CA -0.114 54.725 54.840 -0.000 0.000 0.867 17 L CB 2.203 44.262 42.059 -0.001 0.000 1.417 17 L HN 0.387 8.617 8.230 -0.000 0.000 0.414 18 S N 1.685 117.385 115.700 -0.001 0.000 2.745 18 S HA 0.544 5.014 4.470 -0.001 0.000 0.292 18 S C -1.202 173.397 174.600 -0.001 0.000 1.127 18 S CA -0.353 57.846 58.200 -0.001 0.000 1.007 18 S CB 0.818 64.017 63.200 -0.001 0.000 1.165 18 S HN 0.113 8.423 8.310 -0.001 0.000 0.544 19 R N 0.501 121.000 120.500 -0.002 0.000 2.604 19 R HA 0.213 4.552 4.340 -0.003 0.000 0.270 19 R C -1.682 174.616 176.300 -0.003 0.000 1.052 19 R CA -0.504 55.595 56.100 -0.003 0.000 0.902 19 R CB 1.679 31.977 30.300 -0.003 0.000 1.233 19 R HN 0.236 8.505 8.270 -0.002 0.000 0.455 20 S N 1.947 117.644 115.700 -0.005 0.000 2.569 20 S HA 0.231 4.698 4.470 -0.005 0.000 0.280 20 S C -0.975 173.619 174.600 -0.009 0.000 1.111 20 S CA -0.287 57.909 58.200 -0.006 0.000 0.887 20 S CB 1.037 64.235 63.200 -0.004 0.000 1.095 20 S HN 0.320 8.627 8.310 -0.005 0.000 0.476 21 K N 1.118 121.511 120.400 -0.012 0.000 2.571 21 K HA 0.424 4.731 4.320 -0.021 0.000 0.289 21 K C -1.491 175.093 176.600 -0.026 0.000 1.028 21 K CA -0.430 55.845 56.287 -0.020 0.000 0.895 21 K CB 1.371 33.859 32.500 -0.021 0.000 1.534 21 K HN 0.199 8.444 8.250 -0.010 0.000 0.421 22 R N 0.348 120.822 120.500 -0.043 0.000 2.604 22 R HA 0.406 4.717 4.340 -0.048 0.000 0.270 22 R C -2.176 174.056 176.300 -0.114 0.000 1.052 22 R CA -1.193 54.869 56.100 -0.063 0.000 0.902 22 R CB 1.774 32.041 30.300 -0.056 0.000 1.233 22 R HN 0.684 8.926 8.270 -0.046 0.000 0.455 23 P HA 0.267 4.578 4.420 -0.181 0.000 0.288 23 P C -1.805 175.216 177.300 -0.465 0.000 1.291 23 P CA -0.110 62.827 63.100 -0.271 0.000 0.766 23 P CB 0.746 32.284 31.700 -0.269 0.000 1.242 24 D N -2.751 117.297 120.400 -0.588 0.000 2.661 24 D HA 0.133 4.399 4.640 -0.622 0.000 0.228 24 D C -1.726 174.172 176.300 -0.670 0.000 1.183 24 D CA -0.319 53.336 54.000 -0.576 0.000 0.844 24 D CB 1.738 42.409 40.800 -0.214 0.000 1.555 24 D HN -0.170 7.923 8.370 -0.462 0.000 0.453 25 F N 0.122 120.106 119.950 0.057 0.000 2.640 25 F HA 0.210 4.784 4.527 0.079 0.000 0.324 25 F C -0.533 175.317 175.800 0.084 0.000 1.077 25 F CA -0.720 57.317 58.000 0.061 0.000 0.965 25 F CB 2.062 41.070 39.000 0.014 0.000 1.351 25 F HN -0.167 8.034 8.300 -0.165 0.000 0.487 26 G N -0.631 108.353 108.800 0.307 0.000 2.489 26 G HA2 0.175 4.229 3.960 0.156 0.000 0.305 26 G HA3 0.175 4.259 3.960 0.207 0.000 0.305 26 G C -2.665 172.319 174.900 0.141 0.000 1.311 26 G CA 0.193 45.412 45.100 0.199 0.000 0.813 26 G HN 0.014 8.487 8.290 0.305 0.000 0.480 27 Q N -1.936 117.927 119.800 0.106 0.000 2.327 27 Q HA 0.259 4.641 4.340 0.070 0.000 0.265 27 Q C -1.134 174.904 176.000 0.062 0.000 0.993 27 Q CA -0.551 55.293 55.803 0.070 0.000 0.885 27 Q CB 1.304 30.065 28.738 0.038 0.000 1.379 27 Q HN 0.033 8.363 8.270 0.100 0.000 0.408 28 R N 2.669 123.205 120.500 0.060 0.000 2.606 28 R HA 0.161 4.528 4.340 0.044 0.000 0.249 28 R C 0.027 176.344 176.300 0.028 0.000 1.127 28 R CA -0.371 55.757 56.100 0.047 0.000 1.133 28 R CB 1.229 31.562 30.300 0.056 0.000 1.243 28 R HN 0.332 8.640 8.270 0.063 0.000 0.558 29 R N -0.309 120.204 120.500 0.022 0.000 2.980 29 R HA -0.133 4.213 4.340 0.009 0.000 0.285 29 R C -0.109 176.195 176.300 0.007 0.000 1.072 29 R CA 0.058 56.165 56.100 0.012 0.000 1.203 29 R CB 0.136 30.442 30.300 0.010 0.000 1.163 29 R HN 0.100 8.385 8.270 0.025 0.000 0.545 30 I N 1.230 121.799 120.570 -0.002 0.000 2.363 30 I HA -0.020 4.141 4.170 -0.015 0.000 0.292 30 I C 0.220 176.328 176.117 -0.015 0.000 1.075 30 I CA -0.543 60.750 61.300 -0.012 0.000 1.333 30 I CB -1.856 36.134 38.000 -0.018 0.000 1.415 30 I HN 0.113 8.322 8.210 -0.002 0.000 0.502 31 R N 8.491 128.979 120.500 -0.020 0.000 2.541 31 R HA 0.262 4.599 4.340 -0.006 0.000 0.254 31 R C -0.506 175.757 176.300 -0.061 0.000 1.130 31 R CA -0.681 55.406 56.100 -0.022 0.000 1.152 31 R CB 1.512 31.812 30.300 -0.000 0.000 1.222 31 R HN 0.315 8.572 8.270 -0.022 0.000 0.579 32 R N 0.002 120.461 120.500 -0.068 0.000 2.828 32 R HA 0.376 4.652 4.340 -0.106 0.000 0.264 32 R C -2.015 174.150 176.300 -0.225 0.000 1.022 32 R CA -2.192 53.845 56.100 -0.105 0.000 1.021 32 R CB 0.141 30.409 30.300 -0.053 0.000 1.163 32 R HN 0.223 8.474 8.270 -0.032 0.000 0.494 33 P HA 0.115 4.112 4.420 -0.704 0.000 0.271 33 P C -1.338 175.807 177.300 -0.258 0.000 1.216 33 P CA -0.116 62.747 63.100 -0.395 0.000 0.776 33 P CB 0.373 31.945 31.700 -0.213 0.000 0.881 34 F N -0.619 119.344 119.950 0.022 0.000 2.575 34 F HA 0.354 4.896 4.527 0.026 0.000 0.330 34 F C -1.269 174.549 175.800 0.029 0.000 1.056 34 F CA -3.260 54.758 58.000 0.030 0.000 0.964 34 F CB 0.944 39.971 39.000 0.045 0.000 1.258 34 F HN -0.450 7.142 8.300 -1.179 0.000 0.484 35 T N 1.244 115.986 114.554 0.314 0.000 2.928 35 T HA 0.245 4.707 4.350 0.186 0.000 0.284 35 T C 0.885 175.678 174.700 0.155 0.000 1.008 35 T CA -1.266 60.950 62.100 0.192 0.000 1.057 35 T CB 2.138 71.072 68.868 0.110 0.000 1.018 35 T HN -0.087 8.320 8.240 0.279 0.000 0.493 36 V N 4.838 124.824 119.914 0.120 0.000 2.380 36 V HA -0.510 3.650 4.120 0.066 0.000 0.251 36 V C 0.837 176.968 176.094 0.061 0.000 1.063 36 V CA 3.513 65.860 62.300 0.078 0.000 1.055 36 V CB 0.154 32.019 31.823 0.070 0.000 0.657 36 V HN 0.529 8.790 8.190 0.118 0.000 0.455 37 A N -0.772 122.090 122.820 0.070 0.000 1.872 37 A HA -0.116 4.252 4.320 0.080 0.000 0.214 37 A C 1.431 179.068 177.584 0.088 0.000 1.187 37 A CA 3.089 55.172 52.037 0.077 0.000 0.614 37 A CB -1.468 17.574 19.000 0.069 0.000 0.826 37 A HN 0.139 8.318 8.150 0.073 0.015 0.442 38 E N -1.476 118.773 120.200 0.082 0.000 2.085 38 E HA -0.274 4.139 4.350 0.104 0.000 0.194 38 E C 2.715 179.355 176.600 0.066 0.000 0.994 38 E CA 2.825 59.280 56.400 0.091 0.000 0.801 38 E CB -0.545 29.219 29.700 0.106 0.000 0.743 38 E HN 0.159 8.568 8.360 0.081 0.000 0.453 39 V N -0.031 119.882 119.914 -0.001 0.000 2.358 39 V HA -0.503 3.540 4.120 -0.129 0.000 0.246 39 V C 1.839 177.922 176.094 -0.018 0.000 1.047 39 V CA 4.573 66.805 62.300 -0.112 0.000 1.035 39 V CB -0.336 31.288 31.823 -0.332 0.000 0.658 39 V HN 0.580 8.782 8.190 0.019 0.000 0.452 40 E N 0.429 120.641 120.200 0.020 0.000 2.038 40 E HA -0.372 4.004 4.350 0.044 0.000 0.195 40 E C 2.773 179.415 176.600 0.071 0.000 1.000 40 E CA 3.672 60.102 56.400 0.050 0.000 0.803 40 E CB -0.083 29.653 29.700 0.060 0.000 0.750 40 E HN -0.586 7.787 8.360 0.022 0.000 0.448 41 L N -2.230 119.053 121.223 0.101 0.000 2.046 41 L HA -0.249 4.142 4.340 0.084 0.000 0.208 41 L C 2.803 179.731 176.870 0.096 0.000 1.077 41 L CA 3.099 58.011 54.840 0.119 0.000 0.747 41 L CB -0.311 41.893 42.059 0.241 0.000 0.896 41 L HN -0.041 8.256 8.230 0.112 0.000 0.432 42 L N -0.130 121.153 121.223 0.099 0.000 2.012 42 L HA -0.324 4.074 4.340 0.097 0.000 0.210 42 L C 1.545 178.458 176.870 0.071 0.000 1.073 42 L CA 3.091 57.985 54.840 0.091 0.000 0.748 42 L CB -0.639 41.475 42.059 0.091 0.000 0.891 42 L HN -0.187 8.102 8.230 0.100 0.000 0.431 43 V N -0.535 119.426 119.914 0.079 0.000 2.343 43 V HA -0.658 3.517 4.120 0.091 0.000 0.247 43 V C 1.854 177.961 176.094 0.023 0.000 1.051 43 V CA 5.132 67.482 62.300 0.084 0.000 1.036 43 V CB -0.326 31.582 31.823 0.141 0.000 0.654 43 V HN 0.412 8.536 8.190 0.072 0.109 0.451 44 E N -0.483 119.746 120.200 0.048 0.000 2.150 44 E HA -0.373 4.023 4.350 0.077 0.000 0.193 44 E C 2.167 178.789 176.600 0.037 0.000 0.985 44 E CA 3.114 59.547 56.400 0.055 0.000 0.814 44 E CB -0.152 29.579 29.700 0.051 0.000 0.752 44 E HN -0.301 8.094 8.360 0.058 0.000 0.466 45 A N -0.123 122.701 122.820 0.008 0.000 1.873 45 A HA -0.218 4.086 4.320 -0.025 0.000 0.215 45 A C 2.156 179.719 177.584 -0.036 0.000 1.186 45 A CA 3.146 55.178 52.037 -0.008 0.000 0.616 45 A CB -0.433 18.575 19.000 0.013 0.000 0.823 45 A HN -0.223 7.816 8.150 0.020 0.123 0.442 46 V N -2.268 117.580 119.914 -0.110 0.000 2.591 46 V HA -0.422 3.591 4.120 -0.179 0.000 0.249 46 V C 1.051 176.947 176.094 -0.331 0.000 1.053 46 V CA 2.599 64.745 62.300 -0.257 0.000 1.068 46 V CB 0.192 31.746 31.823 -0.448 0.000 0.689 46 V HN -0.548 7.586 8.190 -0.093 0.000 0.462 47 E N -0.398 119.677 120.200 -0.209 0.000 2.072 47 E HA -0.368 3.969 4.350 -0.022 0.000 0.190 47 E C 1.358 177.960 176.600 0.003 0.000 0.982 47 E CA 2.845 59.233 56.400 -0.021 0.000 0.803 47 E CB -0.126 29.645 29.700 0.119 0.000 0.755 47 E HN 0.074 8.237 8.360 -0.156 0.103 0.453 48 H N -1.809 117.215 119.070 -0.076 0.000 2.426 48 H HA -0.214 4.330 4.556 -0.020 0.000 0.298 48 H C 1.170 176.362 175.328 -0.226 0.000 1.107 48 H CA 2.801 58.795 56.048 -0.090 0.000 1.298 48 H CB 0.485 30.205 29.762 -0.070 0.000 1.377 48 H HN -0.013 8.212 8.280 0.111 0.122 0.519 49 L N -6.066 115.033 121.223 -0.208 0.000 2.638 49 L HA 0.177 4.294 4.340 -0.372 0.000 0.232 49 L C 0.545 177.043 176.870 -0.619 0.000 1.099 49 L CA -0.373 54.263 54.840 -0.341 0.000 0.883 49 L CB 1.141 43.096 42.059 -0.173 0.000 1.136 49 L HN -0.555 7.571 8.230 -0.131 0.025 0.492 50 G N 0.759 109.103 108.800 -0.760 0.000 5.431 50 G HA2 -0.444 2.895 3.960 -1.034 0.000 0.322 50 G HA3 -0.444 2.488 3.960 -1.713 0.000 0.322 50 G C -0.340 174.254 174.900 -0.510 0.000 1.370 50 G CA 1.474 45.926 45.100 -1.080 0.000 0.963 50 G HN 0.041 7.793 8.290 -0.530 0.219 0.797 51 T N 2.696 117.019 114.554 -0.384 0.000 3.824 51 T HA 0.115 4.372 4.350 -0.155 0.000 0.232 51 T C -0.921 173.679 174.700 -0.166 0.000 0.927 51 T CA -0.467 61.525 62.100 -0.181 0.000 1.620 51 T CB 0.398 69.239 68.868 -0.045 0.000 0.762 51 T HN -0.249 7.676 8.240 -0.470 0.033 0.619 52 G N 2.975 111.655 108.800 -0.201 0.000 2.667 52 G HA2 0.261 4.107 3.960 -0.191 0.000 0.209 52 G HA3 0.261 4.088 3.960 -0.223 0.000 0.209 52 G C -1.310 173.423 174.900 -0.278 0.000 1.963 52 G CA -0.001 44.971 45.100 -0.214 0.000 0.728 52 G HN 0.087 8.249 8.290 -0.213 0.000 0.807 53 R N 2.664 122.984 120.500 -0.301 0.000 2.294 53 R HA 0.247 4.134 4.340 -0.754 0.000 0.319 53 R C 0.512 176.630 176.300 -0.303 0.000 0.984 53 R CA -0.878 54.940 56.100 -0.470 0.000 0.861 53 R CB 0.699 30.764 30.300 -0.391 0.000 1.104 53 R HN 0.095 8.222 8.270 -0.238 0.000 0.451 54 W N 4.490 125.740 121.300 -0.083 0.000 2.467 54 W HA -0.231 4.408 4.660 -0.034 0.000 0.275 54 W C 0.497 176.974 176.519 -0.071 0.000 1.239 54 W CA 1.279 58.596 57.345 -0.048 0.000 1.266 54 W CB -0.876 28.590 29.460 0.009 0.000 1.112 54 W HN 0.741 8.207 8.180 -1.189 0.000 0.576 55 R N -1.188 119.305 120.500 -0.011 0.000 2.091 55 R HA -0.426 3.728 4.340 -0.309 0.000 0.238 55 R C 1.666 177.984 176.300 0.030 0.000 1.136 55 R CA 3.067 59.078 56.100 -0.149 0.000 0.959 55 R CB -1.439 28.734 30.300 -0.212 0.000 0.856 55 R HN 0.025 8.026 8.270 -0.400 0.030 0.437 56 D N -1.910 118.541 120.400 0.084 0.000 2.218 56 D HA -0.191 4.631 4.640 0.302 0.000 0.204 56 D C 1.878 178.234 176.300 0.095 0.000 0.976 56 D CA 3.913 57.999 54.000 0.143 0.000 0.853 56 D CB -0.582 40.247 40.800 0.048 0.000 0.939 56 D HN -0.343 8.017 8.370 -0.016 0.000 0.481 57 V N 0.324 120.278 119.914 0.067 0.000 2.270 57 V HA -0.400 3.865 4.120 0.024 -0.130 0.245 57 V C 1.866 177.987 176.094 0.044 0.000 1.043 57 V CA 3.210 65.541 62.300 0.053 0.000 1.014 57 V CB -0.636 31.233 31.823 0.078 0.000 0.645 57 V HN -0.668 7.414 8.190 0.076 0.154 0.447 58 K N -0.052 120.360 120.400 0.020 0.000 2.147 58 K HA -0.306 3.982 4.320 -0.053 0.000 0.205 58 K C 2.369 178.910 176.600 -0.098 0.000 1.049 58 K CA 3.473 59.695 56.287 -0.109 0.000 0.936 58 K CB -0.244 32.090 32.500 -0.275 0.000 0.722 58 K HN -0.530 7.772 8.250 0.087 0.000 0.446 59 F N -2.342 117.650 119.950 0.070 0.000 2.149 59 F HA -0.155 4.393 4.527 0.036 0.000 0.294 59 F C 1.904 177.682 175.800 -0.035 0.000 1.095 59 F CA 2.685 60.700 58.000 0.024 0.000 1.276 59 F CB -0.382 38.628 39.000 0.017 0.000 1.023 59 F HN -0.364 7.881 8.300 -0.064 0.017 0.480 60 R N -0.281 120.288 120.500 0.115 0.000 2.075 60 R HA -0.355 3.929 4.340 -0.093 0.000 0.232 60 R C 2.265 178.509 176.300 -0.094 0.000 1.126 60 R CA 1.867 57.933 56.100 -0.057 0.000 0.963 60 R CB -0.418 29.794 30.300 -0.147 0.000 0.858 60 R HN 0.059 8.293 8.270 0.138 0.120 0.435 61 A N -1.532 121.280 122.820 -0.013 0.000 1.842 61 A HA -0.204 4.118 4.320 0.003 0.000 0.217 61 A C 0.206 177.803 177.584 0.021 0.000 1.206 61 A CA 2.481 54.538 52.037 0.035 0.000 0.630 61 A CB 0.585 19.654 19.000 0.116 0.000 0.839 61 A HN 0.037 8.086 8.150 0.021 0.113 0.447 62 F N -3.316 116.683 119.950 0.083 0.000 3.667 62 F HA 0.016 4.591 4.527 0.079 0.000 0.396 62 F C -1.331 174.575 175.800 0.178 0.000 1.173 62 F CA -0.053 58.007 58.000 0.099 0.000 1.453 62 F CB 2.581 41.625 39.000 0.073 0.000 2.117 62 F HN -0.778 7.647 8.300 0.208 0.000 0.789 63 E N 5.950 126.352 120.200 0.338 0.000 2.594 63 E HA 0.011 4.619 4.350 0.430 0.000 0.300 63 E C -1.426 175.365 176.600 0.319 0.000 1.568 63 E CA -0.158 56.465 56.400 0.371 0.000 1.811 63 E CB -1.600 28.319 29.700 0.364 0.000 1.458 63 E HN 0.512 8.998 8.360 0.209 0.000 0.470 64 N N -1.114 117.763 118.700 0.295 0.000 2.143 64 N HA -0.082 4.707 4.740 0.081 0.000 0.294 64 N C -0.653 174.781 175.510 -0.126 0.000 0.929 64 N CA 0.799 53.912 53.050 0.105 0.000 0.723 64 N CB 1.576 40.151 38.487 0.147 0.000 1.981 64 N HN -0.076 8.429 8.380 0.375 0.100 0.854 65 V N -1.186 118.648 119.914 -0.134 0.000 3.893 65 V HA -0.088 3.724 4.120 -0.514 0.000 0.284 65 V C 0.746 176.508 176.094 -0.554 0.000 1.040 65 V CA 0.891 62.959 62.300 -0.387 0.000 1.050 65 V CB 0.121 31.749 31.823 -0.325 0.000 1.209 65 V HN -0.577 7.668 8.190 0.091 0.000 0.457 66 H N 0.259 119.182 119.070 -0.245 0.000 2.794 66 H HA 0.035 4.371 4.556 -0.366 0.000 0.256 66 H C -0.863 174.337 175.328 -0.214 0.000 1.637 66 H CA -0.523 55.365 56.048 -0.265 0.000 1.222 66 H CB -2.614 27.061 29.762 -0.146 0.000 1.545 66 H HN 0.341 8.470 8.280 -0.253 0.000 0.518 67 H N -1.224 117.863 119.070 0.028 0.000 2.889 67 H HA -0.245 4.324 4.556 0.022 0.000 0.383 67 H C 0.409 175.722 175.328 -0.026 0.000 1.433 67 H CA -0.033 56.016 56.048 0.002 0.000 1.461 67 H CB 0.465 30.210 29.762 -0.029 0.000 1.475 67 H HN -0.532 7.245 8.280 -0.682 0.093 0.611 68 R N -1.055 119.539 120.500 0.157 0.000 1.966 68 R HA 0.144 4.524 4.340 0.068 0.000 0.191 68 R C -0.712 175.540 176.300 -0.081 0.000 1.542 68 R CA 0.299 56.428 56.100 0.047 0.000 1.210 68 R CB 0.711 31.021 30.300 0.016 0.000 1.039 68 R HN 0.442 8.788 8.270 0.126 0.000 0.476 69 T N -0.999 113.444 114.554 -0.186 0.000 2.830 69 T HA 0.204 4.162 4.350 -0.654 0.000 0.322 69 T C -0.306 174.174 174.700 -0.368 0.000 1.501 69 T CA -0.966 60.896 62.100 -0.397 0.000 1.036 69 T CB 2.360 71.071 68.868 -0.262 0.000 1.379 69 T HN -0.644 7.528 8.240 -0.113 0.000 0.493 70 Y N 1.781 121.963 120.300 -0.198 0.000 2.014 70 Y HA -0.391 4.097 4.550 -0.103 0.000 0.272 70 Y C 2.157 177.949 175.900 -0.179 0.000 1.164 70 Y CA 3.526 61.526 58.100 -0.167 0.000 1.114 70 Y CB -1.055 37.314 38.460 -0.152 0.000 0.961 70 Y HN 0.426 7.936 8.280 -1.283 0.000 0.489 71 V N -0.748 119.042 119.914 -0.208 0.000 2.469 71 V HA -0.400 3.603 4.120 -0.195 0.000 0.251 71 V C 1.689 177.742 176.094 -0.068 0.000 1.064 71 V CA 3.270 65.432 62.300 -0.229 0.000 1.066 71 V CB -0.839 30.767 31.823 -0.362 0.000 0.667 71 V HN 0.039 8.062 8.190 -0.280 0.000 0.461 72 D N -1.076 119.282 120.400 -0.070 0.000 2.104 72 D HA -0.232 4.403 4.640 -0.008 0.000 0.194 72 D C 2.923 179.250 176.300 0.046 0.000 0.994 72 D CA 3.591 57.581 54.000 -0.016 0.000 0.830 72 D CB -0.177 40.602 40.800 -0.034 0.000 0.959 72 D HN 0.145 8.324 8.370 -0.119 0.119 0.452 73 L N -1.182 120.072 121.223 0.052 0.000 2.005 73 L HA -0.344 4.064 4.340 0.114 0.000 0.207 73 L C 1.884 178.853 176.870 0.165 0.000 1.072 73 L CA 2.780 57.683 54.840 0.104 0.000 0.744 73 L CB -0.470 41.640 42.059 0.086 0.000 0.895 73 L HN -0.287 7.951 8.230 0.014 0.000 0.433 74 K N -0.624 119.875 120.400 0.166 0.000 2.032 74 K HA -0.512 3.953 4.320 0.243 0.000 0.209 74 K C 2.104 178.879 176.600 0.291 0.000 1.048 74 K CA 4.115 60.543 56.287 0.236 0.000 0.927 74 K CB -0.314 32.328 32.500 0.237 0.000 0.712 74 K HN -0.421 7.910 8.250 0.135 0.000 0.441 75 D N -1.713 118.795 120.400 0.181 0.000 2.144 75 D HA -0.202 4.536 4.640 0.162 0.000 0.199 75 D C 2.254 178.650 176.300 0.160 0.000 0.984 75 D CA 2.915 57.004 54.000 0.148 0.000 0.834 75 D CB -0.145 40.700 40.800 0.074 0.000 0.955 75 D HN 0.050 8.382 8.370 0.123 0.111 0.465 76 K N 0.894 121.398 120.400 0.172 0.000 2.063 76 K HA -0.254 4.156 4.320 0.151 0.000 0.208 76 K C 1.968 178.692 176.600 0.207 0.000 1.048 76 K CA 3.098 59.491 56.287 0.178 0.000 0.928 76 K CB -0.276 32.330 32.500 0.177 0.000 0.713 76 K HN -0.441 7.807 8.250 0.160 0.098 0.442 77 W N -0.483 120.860 121.300 0.072 0.000 2.379 77 W HA -0.372 4.314 4.660 0.044 0.000 0.307 77 W C 1.398 177.968 176.519 0.085 0.000 1.200 77 W CA 4.005 61.390 57.345 0.067 0.000 1.297 77 W CB 0.095 29.599 29.460 0.074 0.000 1.140 77 W HN -0.170 8.258 8.180 0.413 0.000 0.507 78 K N -1.308 119.099 120.400 0.011 0.000 2.074 78 K HA -0.450 3.343 4.320 -0.879 0.000 0.209 78 K C 2.267 178.729 176.600 -0.230 0.000 1.048 78 K CA 3.032 59.140 56.287 -0.298 0.000 0.926 78 K CB -0.619 31.910 32.500 0.048 0.000 0.713 78 K HN -0.325 8.179 8.250 0.425 0.000 0.444 79 T N 2.116 116.637 114.554 -0.055 0.000 2.674 79 T HA -0.371 4.000 4.350 0.035 0.000 0.265 79 T C 1.745 176.442 174.700 -0.004 0.000 1.039 79 T CA 5.174 67.281 62.100 0.011 0.000 1.150 79 T CB 0.031 68.937 68.868 0.064 0.000 0.864 79 T HN -0.299 7.947 8.240 0.016 0.004 0.427 80 L N 0.850 122.061 121.223 -0.021 0.000 2.127 80 L HA -0.285 4.100 4.340 0.074 0.000 0.211 80 L C 1.587 178.389 176.870 -0.113 0.000 1.089 80 L CA 3.321 58.156 54.840 -0.009 0.000 0.757 80 L CB -0.772 41.289 42.059 0.003 0.000 0.899 80 L HN -0.392 7.836 8.230 -0.003 0.000 0.434 81 V N -0.142 119.592 119.914 -0.300 0.000 2.307 81 V HA -0.547 3.418 4.120 -0.259 0.000 0.245 81 V C 1.987 178.009 176.094 -0.119 0.000 1.045 81 V CA 4.692 66.791 62.300 -0.335 0.000 1.024 81 V CB -0.607 30.778 31.823 -0.730 0.000 0.651 81 V HN 0.062 7.885 8.190 -0.412 0.119 0.449 82 H N -0.201 118.759 119.070 -0.184 0.000 2.353 82 H HA -0.242 4.264 4.556 -0.083 0.000 0.300 82 H C 2.469 177.773 175.328 -0.041 0.000 1.090 82 H CA 2.993 58.987 56.048 -0.090 0.000 1.327 82 H CB -0.112 29.611 29.762 -0.064 0.000 1.383 82 H HN -0.418 7.837 8.280 -0.041 0.000 0.508 83 T N 0.400 114.911 114.554 -0.072 0.000 2.904 83 T HA -0.276 3.962 4.350 -0.188 0.000 0.267 83 T C 0.839 175.494 174.700 -0.075 0.000 1.059 83 T CA 4.048 66.087 62.100 -0.103 0.000 1.137 83 T CB -0.183 68.671 68.868 -0.022 0.000 0.879 83 T HN -0.230 8.004 8.240 0.003 0.009 0.467 84 A N -0.723 122.067 122.820 -0.050 0.000 2.208 84 A HA -0.095 4.214 4.320 -0.019 0.000 0.209 84 A C 0.821 178.384 177.584 -0.036 0.000 1.161 84 A CA 1.782 53.800 52.037 -0.031 0.000 0.782 84 A CB -0.575 18.413 19.000 -0.021 0.000 0.816 84 A HN -0.209 7.786 8.150 -0.052 0.123 0.477 85 S N -1.712 113.958 115.700 -0.049 0.000 2.502 85 S HA 0.029 4.489 4.470 -0.016 0.000 0.228 85 S C 0.810 175.391 174.600 -0.031 0.000 1.061 85 S CA 0.806 58.991 58.200 -0.025 0.000 0.935 85 S CB 1.081 64.287 63.200 0.010 0.000 0.809 85 S HN -0.526 7.553 8.310 -0.071 0.189 0.510 86 I N -0.581 119.930 120.570 -0.098 0.000 3.543 86 I HA -0.159 4.013 4.170 0.002 0.000 0.262 86 I C -0.181 175.906 176.117 -0.050 0.000 1.301 86 I CA 0.286 61.537 61.300 -0.083 0.000 1.242 86 I CB 0.743 38.623 38.000 -0.200 0.000 1.402 86 I HN -0.508 7.605 8.210 -0.161 0.000 0.671 87 A N -0.864 121.919 122.820 -0.060 0.000 2.521 87 A HA -0.048 4.252 4.320 -0.033 0.000 0.237 87 A C -0.291 177.245 177.584 -0.081 0.000 1.087 87 A CA -0.513 51.477 52.037 -0.078 0.000 0.777 87 A CB -0.860 18.041 19.000 -0.165 0.000 1.035 87 A HN 0.064 8.175 8.150 -0.065 0.000 0.510 88 P HA -0.148 4.247 4.420 -0.042 0.000 0.216 88 P C 0.166 177.429 177.300 -0.061 0.000 1.153 88 P CA 1.886 64.956 63.100 -0.050 0.000 0.844 88 P CB 0.386 32.065 31.700 -0.035 0.000 0.787 89 Q N -3.824 115.931 119.800 -0.076 0.000 2.226 89 Q HA -0.312 3.992 4.340 -0.061 0.000 0.204 89 Q C 1.456 177.400 176.000 -0.093 0.000 0.975 89 Q CA 2.637 58.393 55.803 -0.079 0.000 0.866 89 Q CB -0.949 27.736 28.738 -0.089 0.000 0.915 89 Q HN 0.019 8.240 8.270 -0.081 0.000 0.440 90 Q N -2.253 117.474 119.800 -0.120 0.000 2.376 90 Q HA -0.076 4.195 4.340 -0.115 0.000 0.206 90 Q C 1.519 177.463 176.000 -0.093 0.000 0.921 90 Q CA 0.435 56.162 55.803 -0.127 0.000 0.911 90 Q CB -0.202 28.423 28.738 -0.189 0.000 1.032 90 Q HN 0.110 8.171 8.270 -0.131 0.130 0.510 91 R N 2.217 122.670 120.500 -0.078 0.000 3.641 91 R HA -0.121 4.185 4.340 -0.057 0.000 0.189 91 R C -0.376 175.904 176.300 -0.034 0.000 1.706 91 R CA 0.261 56.330 56.100 -0.053 0.000 1.311 91 R CB -1.244 29.031 30.300 -0.042 0.000 1.330 91 R HN -0.689 7.412 8.270 -0.082 0.120 0.727 92 R N 4.299 124.778 120.500 -0.035 0.000 3.463 92 R HA 0.277 4.605 4.340 -0.021 0.000 0.303 92 R C -0.802 175.484 176.300 -0.023 0.000 1.370 92 R CA -0.867 55.216 56.100 -0.028 0.000 1.524 92 R CB -0.986 29.292 30.300 -0.037 0.000 1.389 92 R HN -0.377 7.824 8.270 -0.044 0.042 0.640 93 G N 0.314 109.113 108.800 -0.001 0.000 2.532 93 G HA2 0.144 4.087 3.960 -0.028 0.000 0.291 93 G HA3 0.144 4.141 3.960 0.061 0.000 0.291 93 G C -0.912 173.978 174.900 -0.017 0.000 1.349 93 G CA -1.524 43.579 45.100 0.005 0.000 1.038 93 G HN -0.566 7.682 8.290 0.011 0.049 0.518 94 A N -0.610 122.160 122.820 -0.082 0.000 2.521 94 A HA 0.013 4.254 4.320 -0.132 0.000 0.237 94 A C -1.024 176.582 177.584 0.037 0.000 1.087 94 A CA -0.618 51.350 52.037 -0.116 0.000 0.777 94 A CB -0.405 18.355 19.000 -0.400 0.000 1.035 94 A HN 0.085 8.151 8.150 -0.141 0.000 0.510 95 P HA -0.045 4.401 4.420 0.043 0.000 0.252 95 P C -1.513 175.846 177.300 0.099 0.000 1.694 95 P CA -0.049 63.082 63.100 0.051 0.000 1.163 95 P CB -1.823 29.893 31.700 0.026 0.000 1.934 96 V N 0.644 120.636 119.914 0.130 0.000 2.960 96 V HA 0.482 4.677 4.120 0.125 0.000 0.315 96 V C -1.775 174.371 176.094 0.086 0.000 1.087 96 V CA -4.286 58.097 62.300 0.138 0.000 0.982 96 V CB 0.277 32.225 31.823 0.210 0.000 1.039 96 V HN -0.417 7.815 8.190 0.123 0.032 0.437 97 P HA 0.106 4.552 4.420 0.044 0.000 0.272 97 P C 0.096 177.423 177.300 0.045 0.000 1.230 97 P CA -0.753 62.376 63.100 0.049 0.000 0.788 97 P CB 1.012 32.738 31.700 0.044 0.000 0.949 98 Q N 0.081 119.903 119.800 0.036 0.000 2.226 98 Q HA -0.397 3.962 4.340 0.032 0.000 0.204 98 Q C 1.819 177.839 176.000 0.033 0.000 0.975 98 Q CA 3.538 59.359 55.803 0.031 0.000 0.866 98 Q CB -0.353 28.399 28.738 0.024 0.000 0.915 98 Q HN 0.450 8.740 8.270 0.033 0.000 0.440 99 E N -0.759 119.463 120.200 0.036 0.000 2.097 99 E HA -0.316 4.058 4.350 0.039 0.000 0.196 99 E C 1.953 178.580 176.600 0.045 0.000 1.000 99 E CA 2.684 59.108 56.400 0.040 0.000 0.804 99 E CB -1.199 28.525 29.700 0.039 0.000 0.740 99 E HN 0.540 8.890 8.360 0.035 0.031 0.454 100 L N -1.718 119.528 121.223 0.039 0.000 2.042 100 L HA -0.293 4.071 4.340 0.041 0.000 0.210 100 L C 2.409 179.306 176.870 0.044 0.000 1.076 100 L CA 2.592 57.452 54.840 0.032 0.000 0.749 100 L CB -0.667 41.391 42.059 -0.001 0.000 0.893 100 L HN -0.639 7.609 8.230 0.037 0.004 0.432 101 L N -3.243 118.003 121.223 0.037 0.000 2.240 101 L HA -0.178 4.179 4.340 0.028 0.000 0.211 101 L C 2.498 179.393 176.870 0.042 0.000 1.106 101 L CA 1.117 55.977 54.840 0.033 0.000 0.793 101 L CB -1.867 40.205 42.059 0.023 0.000 0.927 101 L HN -0.643 7.511 8.230 0.036 0.097 0.446 102 D N -0.023 120.405 120.400 0.045 0.000 2.162 102 D HA -0.159 4.499 4.640 0.031 0.000 0.203 102 D C 2.317 178.661 176.300 0.074 0.000 0.967 102 D CA 3.738 57.765 54.000 0.046 0.000 0.840 102 D CB 0.493 41.317 40.800 0.040 0.000 0.972 102 D HN 0.171 8.424 8.370 0.044 0.143 0.482 103 R N -1.139 119.418 120.500 0.095 0.000 2.073 103 R HA -0.191 4.226 4.340 0.128 0.000 0.229 103 R C 2.328 178.749 176.300 0.201 0.000 1.120 103 R CA 3.165 59.345 56.100 0.132 0.000 0.967 103 R CB -0.207 30.165 30.300 0.120 0.000 0.862 103 R HN 0.061 8.380 8.270 0.082 0.000 0.436 104 V N -2.527 117.521 119.914 0.223 0.000 2.358 104 V HA -0.255 4.245 4.120 0.634 0.000 0.246 104 V C 1.219 177.490 176.094 0.294 0.000 1.047 104 V CA 3.154 65.684 62.300 0.384 0.000 1.035 104 V CB -0.147 31.822 31.823 0.242 0.000 0.658 104 V HN -0.389 7.896 8.190 0.159 0.000 0.452 105 L N 0.101 121.403 121.223 0.131 0.000 2.023 105 L HA -0.335 4.039 4.340 0.057 0.000 0.205 105 L C 1.884 178.778 176.870 0.040 0.000 1.073 105 L CA 2.670 57.548 54.840 0.064 0.000 0.745 105 L CB -0.736 41.331 42.059 0.014 0.000 0.900 105 L HN -0.342 7.950 8.230 0.103 0.000 0.435 106 A N -1.479 121.352 122.820 0.018 0.000 1.883 106 A HA -0.422 3.737 4.320 -0.269 0.000 0.217 106 A C 1.828 179.385 177.584 -0.045 0.000 1.186 106 A CA 3.198 55.176 52.037 -0.098 0.000 0.624 106 A CB -1.102 17.916 19.000 0.029 0.000 0.822 106 A HN -0.049 8.025 8.150 0.050 0.107 0.444 107 A N -2.295 120.622 122.820 0.161 0.000 1.902 107 A HA -0.360 3.962 4.320 0.004 0.000 0.217 107 A C 1.973 179.639 177.584 0.136 0.000 1.181 107 A CA 3.048 55.159 52.037 0.125 0.000 0.623 107 A CB -1.089 18.074 19.000 0.272 0.000 0.818 107 A HN -0.233 8.033 8.150 0.193 0.000 0.443 108 Q N 0.065 120.077 119.800 0.354 0.000 2.077 108 Q HA -0.387 4.367 4.340 0.690 0.000 0.206 108 Q C 2.383 178.511 176.000 0.213 0.000 0.989 108 Q CA 3.054 59.126 55.803 0.449 0.000 0.853 108 Q CB -0.343 28.619 28.738 0.373 0.000 0.907 108 Q HN -0.359 8.132 8.270 0.369 0.000 0.418 109 A N -1.327 121.510 122.820 0.029 0.000 1.929 109 A HA -0.217 4.109 4.320 0.009 0.000 0.216 109 A C 2.139 179.661 177.584 -0.105 0.000 1.176 109 A CA 2.773 54.770 52.037 -0.067 0.000 0.628 109 A CB -0.806 18.082 19.000 -0.185 0.000 0.816 109 A HN -0.335 7.811 8.150 -0.006 0.000 0.444 110 Y N -1.877 118.294 120.300 -0.216 0.000 2.165 110 Y HA -0.311 4.225 4.550 -0.285 -0.157 0.286 110 Y C 1.571 177.264 175.900 -0.345 0.000 1.155 110 Y CA 2.595 60.438 58.100 -0.429 0.000 1.164 110 Y CB -0.403 37.566 38.460 -0.818 0.000 0.978 110 Y HN -0.175 7.874 8.280 -0.269 0.070 0.513 111 W N -6.561 114.860 121.300 0.202 0.000 2.863 111 W HA -0.189 4.525 4.660 0.090 0.000 0.258 111 W C 1.247 177.823 176.519 0.095 0.000 1.298 111 W CA -0.016 57.397 57.345 0.113 0.000 1.451 111 W CB 0.752 30.257 29.460 0.076 0.000 1.107 111 W HN -0.307 7.805 8.180 -0.104 0.006 0.641 112 S N -0.098 115.763 115.700 0.268 0.000 2.404 112 S HA -0.270 4.321 4.470 0.201 0.000 0.216 112 S C 0.728 175.409 174.600 0.136 0.000 1.039 112 S CA 2.905 61.213 58.200 0.181 0.000 1.062 112 S CB 0.252 63.523 63.200 0.118 0.000 1.046 112 S HN -0.537 7.744 8.310 0.216 0.159 0.415 113 V N -1.669 118.302 119.914 0.095 0.000 3.444 113 V HA 0.039 4.209 4.120 0.083 0.000 0.210 113 V C 0.511 176.649 176.094 0.073 0.000 1.217 113 V CA 1.152 63.497 62.300 0.074 0.000 1.302 113 V CB 1.107 32.957 31.823 0.045 0.000 1.341 113 V HN -0.422 7.812 8.190 0.072 0.000 0.522 114 D N -3.083 117.345 120.400 0.047 0.000 3.163 114 D HA 0.073 4.755 4.640 0.070 0.000 0.228 114 D C -1.077 175.254 176.300 0.053 0.000 1.521 114 D CA 0.642 54.672 54.000 0.050 0.000 1.334 114 D CB 1.885 42.703 40.800 0.031 0.000 1.126 114 D HN 0.064 8.449 8.370 0.026 0.000 0.304 115 S N -2.986 112.698 115.700 -0.027 0.000 2.656 115 S HA 0.130 4.403 4.470 -0.328 0.000 0.265 115 S C -1.622 172.829 174.600 -0.248 0.000 1.132 115 S CA -0.597 57.497 58.200 -0.176 0.000 0.819 115 S CB 1.684 64.891 63.200 0.011 0.000 1.119 115 S HN -0.413 7.877 8.310 -0.033 0.000 0.476 116 S N 0.371 115.822 115.700 -0.415 0.000 2.498 116 S HA 0.240 4.606 4.470 -0.172 0.000 0.317 116 S C 0.063 174.554 174.600 -0.181 0.000 1.090 116 S CA -0.602 57.440 58.200 -0.263 0.000 1.089 116 S CB -0.135 62.892 63.200 -0.289 0.000 0.997 116 S HN 0.149 8.019 8.310 -0.732 0.000 0.470 117 G N 5.897 114.637 108.800 -0.100 0.000 2.104 117 G HA2 -0.075 3.853 3.960 -0.053 0.000 0.055 117 G HA3 -0.075 3.854 3.960 -0.053 0.000 0.055 117 G C -0.935 173.944 174.900 -0.035 0.000 0.815 117 G CA 0.283 45.348 45.100 -0.059 0.000 1.125 117 G HN 0.262 8.499 8.290 -0.088 0.000 0.379 118 R N -0.786 119.701 120.500 -0.021 0.000 3.423 118 R HA -0.294 4.043 4.340 -0.006 0.000 0.271 118 R C -0.353 175.941 176.300 -0.010 0.000 1.093 118 R CA 0.671 56.764 56.100 -0.012 0.000 0.730 118 R CB -1.222 29.070 30.300 -0.014 0.000 1.190 118 R HN 0.154 8.413 8.270 -0.018 0.000 0.437 119 I N -6.498 114.066 120.570 -0.009 0.000 4.197 119 I HA 0.132 4.299 4.170 -0.006 0.000 0.307 119 I C -1.124 174.992 176.117 -0.003 0.000 1.236 119 I CA 0.239 61.535 61.300 -0.006 0.000 1.321 119 I CB 0.507 38.502 38.000 -0.008 0.000 1.309 119 I HN -0.575 7.630 8.210 -0.009 0.000 0.450 120 V N -1.101 118.812 119.914 -0.001 0.000 2.649 120 V HA 0.120 4.241 4.120 0.001 0.000 0.292 120 V C -0.415 175.681 176.094 0.002 0.000 1.055 120 V CA 0.015 62.316 62.300 0.001 0.000 1.023 120 V CB 0.352 32.177 31.823 0.004 0.000 0.992 120 V HN -0.448 7.741 8.190 -0.002 0.000 0.480 121 T N 6.364 120.919 114.554 0.002 0.000 3.296 121 T HA 0.164 4.516 4.350 0.003 0.000 0.333 121 T C -0.372 174.330 174.700 0.003 0.000 1.280 121 T CA -0.262 61.840 62.100 0.003 0.000 1.558 121 T CB 0.048 68.917 68.868 0.002 0.000 0.929 121 T HN 0.098 8.340 8.240 0.002 0.000 0.596 122 L N 0.000 121.225 121.223 0.003 0.000 2.949 122 L HA 0.000 4.342 4.340 0.003 0.000 0.249 122 L CA 0.000 54.842 54.840 0.003 0.000 0.813 122 L CB 0.000 42.061 42.059 0.004 0.000 0.961 122 L HN 0.000 8.233 8.230 0.004 0.000 0.502