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 1wic_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKKP LSVFKGPLLH ISPAEELYFG SIESGEKKTL IVLTNVTKNI DATA SEQUENCE VAFKVRTTAP EKYRVKPSNS SCDPGASIDI IVSPHGGLTV SAQDRFLIMA DATA SEQUENCE AEMEQSSGTG PAELSQFWKE VPRNKVMEHR LRCHTVESSK PNSLMLSGPS DATA SEQUENCE SG 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 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 0.001 0.000 0.946 1 G CA 0.000 45.101 45.100 0.001 0.000 0.502 2 S N 1.254 116.955 115.700 0.001 0.000 2.454 2 S HA 0.317 4.787 4.470 0.000 0.000 0.306 2 S C -0.692 173.908 174.600 0.001 0.000 1.100 2 S CA -0.179 58.021 58.200 0.000 0.000 1.087 2 S CB 0.779 63.979 63.200 0.000 0.000 1.019 2 S HN -0.007 8.304 8.310 0.001 0.000 0.480 3 S N 3.675 119.375 115.700 0.000 0.000 2.611 3 S HA 0.185 4.655 4.470 0.000 0.000 0.268 3 S C -1.308 173.291 174.600 -0.001 0.000 1.156 3 S CA -0.088 58.112 58.200 -0.000 0.000 0.817 3 S CB 1.344 64.544 63.200 0.001 0.000 1.122 3 S HN 0.099 8.408 8.310 -0.000 0.000 0.466 4 G N 0.905 109.705 108.800 -0.002 0.000 2.791 4 G HA2 0.448 4.407 3.960 -0.003 0.000 0.158 4 G HA3 0.448 4.406 3.960 -0.004 0.000 0.158 4 G C -2.400 172.498 174.900 -0.004 0.000 1.193 4 G CA 0.683 45.781 45.100 -0.003 0.000 1.032 4 G HN 0.447 8.736 8.290 -0.001 0.000 0.557 5 S N -0.873 114.824 115.700 -0.006 0.000 2.614 5 S HA 0.078 4.545 4.470 -0.006 0.000 0.280 5 S C -0.430 174.162 174.600 -0.013 0.000 1.111 5 S CA 0.803 58.999 58.200 -0.008 0.000 0.847 5 S CB 1.390 64.587 63.200 -0.007 0.000 1.079 5 S HN 0.247 8.553 8.310 -0.007 0.000 0.452 6 S N 2.092 117.782 115.700 -0.016 0.000 3.799 6 S HA -0.195 4.256 4.470 -0.031 0.000 0.726 6 S C -0.271 174.314 174.600 -0.026 0.000 1.480 6 S CA 0.878 59.062 58.200 -0.026 0.000 1.488 6 S CB 0.835 64.018 63.200 -0.029 0.000 0.408 6 S HN 0.270 8.571 8.310 -0.014 0.000 0.868 7 G N -0.134 108.644 108.800 -0.036 0.000 3.382 7 G HA2 0.235 4.181 3.960 -0.023 0.000 0.183 7 G HA3 0.235 4.177 3.960 -0.030 0.000 0.183 7 G C -1.870 173.006 174.900 -0.039 0.000 1.246 7 G CA 0.115 45.196 45.100 -0.032 0.000 0.828 7 G HN -0.213 8.048 8.290 -0.049 0.000 0.728 8 K N -1.444 118.931 120.400 -0.042 0.000 2.685 8 K HA 0.321 4.607 4.320 -0.056 0.000 0.290 8 K C -1.869 174.705 176.600 -0.044 0.000 1.018 8 K CA -0.489 55.771 56.287 -0.044 0.000 0.860 8 K CB 2.668 35.150 32.500 -0.030 0.000 1.498 8 K HN 0.426 8.652 8.250 -0.039 0.000 0.390 9 K N 1.109 121.483 120.400 -0.044 0.000 2.578 9 K HA 0.482 4.789 4.320 -0.022 0.000 0.269 9 K C -2.789 173.798 176.600 -0.023 0.000 0.941 9 K CA -1.490 54.778 56.287 -0.033 0.000 0.847 9 K CB 1.376 33.850 32.500 -0.044 0.000 1.397 9 K HN 0.286 8.509 8.250 -0.045 0.000 0.422 10 P HA 0.245 4.659 4.420 -0.010 0.000 0.276 10 P C -1.691 175.607 177.300 -0.004 0.000 1.244 10 P CA -0.658 62.438 63.100 -0.008 0.000 0.801 10 P CB 0.705 32.403 31.700 -0.004 0.000 1.006 11 L N 1.301 122.522 121.223 -0.003 0.000 2.319 11 L HA 0.234 4.577 4.340 0.005 0.000 0.281 11 L C -0.486 176.385 176.870 0.002 0.000 1.005 11 L CA -0.148 54.692 54.840 0.000 0.000 0.828 11 L CB 1.420 43.477 42.059 -0.004 0.000 1.227 11 L HN 0.197 8.424 8.230 -0.005 0.000 0.415 12 S N 5.175 120.879 115.700 0.008 0.000 2.566 12 S HA 0.362 4.832 4.470 0.001 0.000 0.298 12 S C -2.241 172.371 174.600 0.020 0.000 1.083 12 S CA -0.657 57.548 58.200 0.009 0.000 0.978 12 S CB 2.308 65.517 63.200 0.014 0.000 1.073 12 S HN 0.209 8.526 8.310 0.011 0.000 0.491 13 V N 0.130 120.046 119.914 0.005 0.000 2.876 13 V HA 0.428 4.737 4.120 0.065 -0.150 0.312 13 V C -1.708 174.371 176.094 -0.026 0.000 1.085 13 V CA -1.378 60.929 62.300 0.012 0.000 0.945 13 V CB 3.726 35.544 31.823 -0.009 0.000 1.017 13 V HN 0.040 8.219 8.190 -0.020 0.000 0.428 14 F N 7.028 126.899 119.950 -0.131 0.000 2.512 14 F HA -0.002 4.433 4.527 -0.153 0.000 0.350 14 F C -0.974 174.559 175.800 -0.446 0.000 1.212 14 F CA -0.914 56.946 58.000 -0.234 0.000 1.099 14 F CB 0.031 38.815 39.000 -0.361 0.000 1.238 14 F HN 0.082 8.521 8.300 0.231 0.000 0.600 15 K N 7.459 127.326 120.400 -0.889 0.000 2.160 15 K HA -0.176 2.938 4.320 -2.009 0.000 0.263 15 K C 0.279 176.165 176.600 -1.190 0.000 1.120 15 K CA 0.130 55.718 56.287 -1.166 0.000 1.115 15 K CB -0.699 31.447 32.500 -0.590 0.000 0.971 15 K HN -0.192 7.734 8.250 -0.540 0.000 0.400 16 G N 2.507 110.676 108.800 -1.052 0.000 2.476 16 G HA2 0.217 3.565 3.960 -1.021 0.000 0.269 16 G HA3 0.217 4.209 3.960 -0.249 -0.181 0.269 16 G C -1.447 173.399 174.900 -0.091 0.000 1.195 16 G CA -2.451 42.293 45.100 -0.593 0.000 0.843 16 G HN -0.442 7.250 8.290 -0.996 0.000 0.545 17 P HA 0.082 4.501 4.420 -0.001 0.000 0.231 17 P C -1.131 176.193 177.300 0.040 0.000 1.168 17 P CA 1.146 64.249 63.100 0.006 0.000 0.779 17 P CB 0.608 32.316 31.700 0.014 0.000 0.844 18 L N -6.284 114.984 121.223 0.076 0.000 3.223 18 L HA 0.293 4.659 4.340 0.044 0.000 0.168 18 L C -0.786 176.131 176.870 0.079 0.000 1.239 18 L CA 0.327 55.214 54.840 0.078 0.000 0.856 18 L CB 0.830 42.959 42.059 0.115 0.000 1.415 18 L HN -0.663 7.590 8.230 0.097 0.035 0.562 19 L N -3.467 117.841 121.223 0.141 0.000 2.322 19 L HA 0.328 4.706 4.340 0.062 0.000 0.281 19 L C -1.056 175.946 176.870 0.220 0.000 1.014 19 L CA -2.285 52.638 54.840 0.139 0.000 0.815 19 L CB 1.388 43.544 42.059 0.162 0.000 1.247 19 L HN -0.207 8.131 8.230 0.179 0.000 0.421 20 H N 5.304 124.369 119.070 -0.009 0.000 2.547 20 H HA 0.240 4.876 4.556 -0.068 -0.120 0.362 20 H C -0.375 174.983 175.328 0.049 0.000 1.181 20 H CA -0.677 55.358 56.048 -0.022 0.000 1.376 20 H CB 2.137 31.862 29.762 -0.061 0.000 1.488 20 H HN 0.478 8.709 8.280 0.134 0.129 0.583 21 I N 0.843 121.526 120.570 0.190 0.000 2.466 21 I HA 0.330 4.675 4.170 0.131 -0.097 0.289 21 I C -1.529 174.668 176.117 0.133 0.000 1.026 21 I CA -1.092 60.320 61.300 0.187 0.000 1.078 21 I CB 1.322 39.507 38.000 0.307 0.000 1.249 21 I HN -0.348 7.927 8.210 0.108 0.000 0.429 22 S N 5.293 121.036 115.700 0.071 0.000 2.594 22 S HA 0.589 5.091 4.470 0.053 0.000 0.296 22 S C -2.310 172.286 174.600 -0.008 0.000 1.124 22 S CA -2.789 55.432 58.200 0.034 0.000 1.011 22 S CB 1.552 64.762 63.200 0.016 0.000 1.016 22 S HN 0.646 8.982 8.310 0.044 0.000 0.485 23 P HA 0.072 4.506 4.420 0.023 0.000 0.297 23 P C -1.109 176.237 177.300 0.075 0.000 1.303 23 P CA -0.736 62.375 63.100 0.017 0.000 0.753 23 P CB 0.790 32.487 31.700 -0.004 0.000 1.281 24 A N -1.309 121.570 122.820 0.098 0.000 1.823 24 A HA -0.179 4.406 4.320 0.324 -0.070 0.214 24 A C -0.210 177.467 177.584 0.155 0.000 1.227 24 A CA 2.029 54.188 52.037 0.205 0.000 0.616 24 A CB 0.630 19.729 19.000 0.164 0.000 0.874 24 A HN 0.135 8.323 8.150 0.064 0.000 0.455 25 E N -1.921 118.310 120.200 0.052 0.000 3.909 25 E HA 0.152 4.454 4.350 -0.080 0.000 0.236 25 E C -2.143 174.441 176.600 -0.027 0.000 1.222 25 E CA -0.315 56.065 56.400 -0.034 0.000 1.205 25 E CB 0.253 29.915 29.700 -0.064 0.000 1.249 25 E HN 0.168 8.559 8.360 0.051 0.000 0.411 26 E N -2.406 117.765 120.200 -0.048 0.000 2.499 26 E HA 0.174 4.489 4.350 -0.058 0.000 0.327 26 E C -2.497 174.018 176.600 -0.141 0.000 0.929 26 E CA -0.785 55.555 56.400 -0.100 0.000 0.788 26 E CB 0.688 30.299 29.700 -0.148 0.000 1.452 26 E HN -0.385 7.947 8.360 -0.048 0.000 0.387 27 L N 3.962 125.095 121.223 -0.150 0.000 2.309 27 L HA 0.245 4.480 4.340 -0.175 0.000 0.282 27 L C -1.624 175.150 176.870 -0.159 0.000 1.036 27 L CA -0.780 53.967 54.840 -0.155 0.000 0.806 27 L CB 2.825 44.817 42.059 -0.112 0.000 1.220 27 L HN 0.781 8.847 8.230 -0.098 0.105 0.429 28 Y N 2.812 123.071 120.300 -0.069 0.000 2.594 28 Y HA 0.266 4.914 4.550 0.163 0.000 0.338 28 Y C -0.986 174.896 175.900 -0.030 0.000 1.019 28 Y CA -1.841 56.277 58.100 0.030 0.000 1.306 28 Y CB 0.936 39.391 38.460 -0.008 0.000 1.094 28 Y HN 0.647 8.890 8.280 -0.061 0.000 0.534 29 F N 5.426 125.480 119.950 0.173 0.000 2.651 29 F HA -0.099 4.480 4.527 0.086 0.000 0.347 29 F C -0.720 175.154 175.800 0.124 0.000 1.284 29 F CA 0.137 58.209 58.000 0.120 0.000 1.175 29 F CB -0.818 38.251 39.000 0.115 0.000 1.542 29 F HN 0.299 9.007 8.300 0.679 0.000 0.661 30 G N 2.440 111.349 108.800 0.181 0.000 1.787 30 G HA2 -0.042 3.990 3.960 0.120 0.000 0.235 30 G HA3 -0.042 4.002 3.960 0.140 0.000 0.235 30 G C -1.436 173.490 174.900 0.044 0.000 1.736 30 G CA -0.252 44.922 45.100 0.123 0.000 0.927 30 G HN -0.380 7.952 8.290 0.096 0.016 0.646 31 S N 2.327 118.042 115.700 0.025 0.000 2.687 31 S HA 0.367 4.822 4.470 -0.026 0.000 0.283 31 S C 0.882 175.477 174.600 -0.009 0.000 1.170 31 S CA -0.619 57.577 58.200 -0.007 0.000 1.008 31 S CB 1.856 65.051 63.200 -0.008 0.000 1.026 31 S HN 0.070 8.404 8.310 0.039 0.000 0.541 32 I N 1.718 122.274 120.570 -0.024 0.000 2.315 32 I HA -0.297 3.858 4.170 -0.024 0.000 0.251 32 I C -0.215 175.897 176.117 -0.008 0.000 1.125 32 I CA 1.328 62.615 61.300 -0.021 0.000 1.392 32 I CB 0.396 38.379 38.000 -0.028 0.000 1.065 32 I HN 0.253 8.444 8.210 -0.033 0.000 0.424 33 E N -1.200 118.998 120.200 -0.003 0.000 2.383 33 E HA -0.087 4.264 4.350 0.002 0.000 0.264 33 E C -1.217 175.390 176.600 0.012 0.000 1.050 33 E CA 0.443 56.846 56.400 0.004 0.000 0.896 33 E CB 0.766 30.469 29.700 0.004 0.000 0.982 33 E HN -0.221 8.118 8.360 -0.006 0.017 0.424 34 S N 0.056 115.765 115.700 0.014 0.000 2.677 34 S HA 0.097 4.581 4.470 0.023 0.000 0.246 34 S C 0.283 174.897 174.600 0.024 0.000 1.005 34 S CA 0.328 58.540 58.200 0.020 0.000 1.062 34 S CB 0.358 63.568 63.200 0.016 0.000 0.778 34 S HN 0.233 8.549 8.310 0.011 0.000 0.461 35 G N 0.990 109.805 108.800 0.025 0.000 2.964 35 G HA2 0.061 4.037 3.960 0.026 0.000 0.191 35 G HA3 0.061 4.036 3.960 0.024 0.000 0.191 35 G C -0.706 174.218 174.900 0.040 0.000 1.978 35 G CA 0.141 45.258 45.100 0.028 0.000 0.861 35 G HN -0.125 8.076 8.290 0.022 0.102 0.584 36 E N 1.149 121.374 120.200 0.043 0.000 2.227 36 E HA 0.134 4.524 4.350 0.066 0.000 0.268 36 E C -0.697 175.948 176.600 0.075 0.000 0.990 36 E CA -0.388 56.048 56.400 0.061 0.000 0.856 36 E CB 1.194 30.928 29.700 0.058 0.000 1.159 36 E HN -0.014 8.367 8.360 0.035 0.000 0.401 37 K N 1.606 122.075 120.400 0.115 0.000 2.901 37 K HA 0.218 4.606 4.320 0.113 0.000 0.199 37 K C -1.024 175.713 176.600 0.228 0.000 1.140 37 K CA -0.581 55.802 56.287 0.159 0.000 1.030 37 K CB -0.897 31.717 32.500 0.190 0.000 1.437 37 K HN 0.285 8.611 8.250 0.127 0.000 0.552 38 K N -0.611 119.856 120.400 0.110 0.000 2.259 38 K HA 0.375 4.896 4.320 0.196 -0.083 0.252 38 K C -0.691 175.814 176.600 -0.159 0.000 0.936 38 K CA -1.426 54.895 56.287 0.057 0.000 0.810 38 K CB 1.969 34.517 32.500 0.080 0.000 1.143 38 K HN -0.728 7.560 8.250 0.063 0.000 0.427 39 T N 3.008 117.305 114.554 -0.428 0.000 2.867 39 T HA 0.153 4.307 4.350 -0.326 0.000 0.282 39 T C -1.764 172.755 174.700 -0.302 0.000 1.000 39 T CA -1.240 60.571 62.100 -0.480 0.000 1.042 39 T CB 1.347 69.669 68.868 -0.910 0.000 0.973 39 T HN 0.167 8.078 8.240 -0.547 0.000 0.465 40 L N 7.017 128.114 121.223 -0.211 0.000 2.325 40 L HA 0.495 4.944 4.340 -0.136 -0.190 0.281 40 L C -1.218 175.568 176.870 -0.139 0.000 1.004 40 L CA -1.978 52.777 54.840 -0.142 0.000 0.823 40 L CB 1.824 43.831 42.059 -0.087 0.000 1.236 40 L HN 0.184 8.298 8.230 -0.194 0.000 0.415 41 I N 6.034 126.523 120.570 -0.134 0.000 2.499 41 I HA 0.263 4.534 4.170 -0.112 -0.168 0.296 41 I C -0.749 175.315 176.117 -0.087 0.000 0.992 41 I CA -1.028 60.205 61.300 -0.113 0.000 1.297 41 I CB 1.590 39.519 38.000 -0.117 0.000 1.410 41 I HN 1.076 9.089 8.210 -0.128 0.120 0.507 42 V N 4.209 124.082 119.914 -0.068 0.000 2.540 42 V HA 0.588 4.863 4.120 -0.090 -0.209 0.302 42 V C -1.325 174.731 176.094 -0.063 0.000 1.035 42 V CA -1.808 60.452 62.300 -0.068 0.000 0.873 42 V CB 2.083 33.881 31.823 -0.042 0.000 0.992 42 V HN 1.012 9.036 8.190 -0.051 0.136 0.428 43 L N 6.006 127.156 121.223 -0.121 0.000 2.342 43 L HA 0.553 5.116 4.340 -0.027 -0.239 0.276 43 L C -0.361 176.454 176.870 -0.091 0.000 0.997 43 L CA -1.317 53.450 54.840 -0.121 0.000 0.838 43 L CB 1.865 43.740 42.059 -0.306 0.000 1.224 43 L HN -0.202 7.933 8.230 -0.157 0.000 0.416 44 T N 7.099 121.642 114.554 -0.019 0.000 2.781 44 T HA 0.133 4.572 4.350 -0.084 -0.140 0.305 44 T C -0.770 173.845 174.700 -0.142 0.000 1.001 44 T CA 0.455 62.510 62.100 -0.076 0.000 0.950 44 T CB 0.584 69.414 68.868 -0.063 0.000 0.955 44 T HN 0.430 8.712 8.240 0.070 0.000 0.471 45 N N 8.981 127.613 118.700 -0.114 0.000 2.421 45 N HA 0.037 4.733 4.740 -0.074 0.000 0.260 45 N C 1.038 176.451 175.510 -0.162 0.000 1.173 45 N CA -1.115 51.875 53.050 -0.101 0.000 0.960 45 N CB -0.448 38.011 38.487 -0.047 0.000 1.273 45 N HN -0.021 8.304 8.380 -0.091 0.000 0.497 46 V N 0.611 120.371 119.914 -0.256 0.000 2.358 46 V HA -0.155 3.806 4.120 -0.264 0.000 0.246 46 V C 0.368 176.382 176.094 -0.133 0.000 1.047 46 V CA 1.977 64.118 62.300 -0.266 0.000 1.035 46 V CB -0.112 31.474 31.823 -0.394 0.000 0.658 46 V HN -0.323 7.693 8.190 -0.291 0.000 0.452 47 T N -0.953 113.547 114.554 -0.090 0.000 2.785 47 T HA -0.263 4.058 4.350 -0.047 0.000 0.341 47 T C -0.217 174.451 174.700 -0.053 0.000 1.093 47 T CA 0.711 62.780 62.100 -0.053 0.000 1.103 47 T CB 0.675 69.528 68.868 -0.026 0.000 1.011 47 T HN -0.776 7.413 8.240 -0.085 0.000 0.549 48 K N -0.643 119.731 120.400 -0.043 0.000 2.397 48 K HA 0.004 4.296 4.320 -0.046 0.000 0.202 48 K C -1.290 175.284 176.600 -0.042 0.000 1.022 48 K CA -0.919 55.343 56.287 -0.042 0.000 1.141 48 K CB -0.005 32.473 32.500 -0.036 0.000 0.857 48 K HN 0.141 8.369 8.250 -0.036 0.000 0.514 49 N N -2.367 116.306 118.700 -0.045 0.000 2.405 49 N HA 0.179 4.884 4.740 -0.059 0.000 0.285 49 N C -1.950 173.520 175.510 -0.066 0.000 1.262 49 N CA -1.270 51.745 53.050 -0.058 0.000 0.773 49 N CB 3.938 42.389 38.487 -0.061 0.000 1.490 49 N HN -0.756 7.519 8.380 -0.041 0.080 0.486 50 I N -0.641 119.871 120.570 -0.097 0.000 2.813 50 I HA -0.216 3.917 4.170 -0.061 0.000 0.287 50 I C -0.811 175.229 176.117 -0.127 0.000 1.196 50 I CA 2.151 63.385 61.300 -0.109 0.000 1.421 50 I CB 0.254 38.162 38.000 -0.152 0.000 1.365 50 I HN 0.632 8.776 8.210 -0.110 0.000 0.591 51 V N 5.487 125.374 119.914 -0.045 0.000 2.524 51 V HA 0.425 4.681 4.120 -0.037 -0.158 0.297 51 V C -1.680 174.500 176.094 0.144 0.000 1.035 51 V CA -1.327 60.993 62.300 0.033 0.000 0.867 51 V CB 3.421 35.306 31.823 0.104 0.000 1.004 51 V HN -0.365 7.828 8.190 0.005 0.000 0.426 52 A N 7.535 130.420 122.820 0.108 0.000 2.347 52 A HA 0.190 4.615 4.320 0.175 0.000 0.287 52 A C -1.891 176.040 177.584 0.579 0.000 1.199 52 A CA -0.437 51.725 52.037 0.209 0.000 0.851 52 A CB -0.004 18.991 19.000 -0.008 0.000 1.118 52 A HN 0.435 8.615 8.150 0.049 0.000 0.525 53 F N 1.706 121.935 119.950 0.464 0.000 2.507 53 F HA 0.753 5.674 4.527 0.550 -0.064 0.327 53 F C -1.895 174.137 175.800 0.386 0.000 1.068 53 F CA -3.021 55.247 58.000 0.447 0.000 0.965 53 F CB 3.550 42.702 39.000 0.254 0.000 1.192 53 F HN 0.127 8.594 8.300 0.279 0.000 0.476 54 K N -0.273 120.301 120.400 0.290 0.000 2.501 54 K HA 0.374 4.790 4.320 -0.071 -0.139 0.252 54 K C -1.663 175.014 176.600 0.129 0.000 0.934 54 K CA -0.977 55.322 56.287 0.020 0.000 0.797 54 K CB 4.921 37.240 32.500 -0.302 0.000 1.270 54 K HN -0.078 8.371 8.250 0.384 0.031 0.431 55 V N 4.465 124.460 119.914 0.135 0.000 2.435 55 V HA 0.640 5.047 4.120 0.175 -0.183 0.290 55 V C -0.894 175.261 176.094 0.101 0.000 1.030 55 V CA -0.585 61.814 62.300 0.164 0.000 0.881 55 V CB 1.131 33.087 31.823 0.221 0.000 0.983 55 V HN 0.099 8.232 8.190 0.097 0.116 0.445 56 R N 5.058 125.617 120.500 0.099 0.000 2.905 56 R HA 0.542 4.907 4.340 0.040 0.000 0.260 56 R C -2.129 174.197 176.300 0.043 0.000 1.086 56 R CA -1.198 54.928 56.100 0.044 0.000 0.978 56 R CB 4.617 34.903 30.300 -0.023 0.000 1.215 56 R HN 1.022 9.227 8.270 0.121 0.138 0.480 57 T N -1.011 113.517 114.554 -0.044 0.000 2.775 57 T HA 0.291 4.646 4.350 -0.193 -0.121 0.320 57 T C -0.535 174.090 174.700 -0.126 0.000 1.597 57 T CA -1.199 60.796 62.100 -0.175 0.000 1.022 57 T CB 1.273 69.901 68.868 -0.400 0.000 1.485 57 T HN -0.115 8.103 8.240 -0.037 0.000 0.494 58 T N 0.056 114.520 114.554 -0.150 0.000 3.113 58 T HA -0.044 4.262 4.350 -0.073 0.000 0.263 58 T C -0.157 174.506 174.700 -0.061 0.000 1.143 58 T CA 0.575 62.621 62.100 -0.090 0.000 1.090 58 T CB 0.289 69.105 68.868 -0.087 0.000 0.922 58 T HN 0.152 8.262 8.240 -0.218 0.000 0.521 59 A N 1.679 124.470 122.820 -0.048 0.000 3.300 59 A HA 0.462 4.760 4.320 -0.037 0.000 0.300 59 A C -2.669 174.932 177.584 0.028 0.000 1.099 59 A CA -1.443 50.581 52.037 -0.021 0.000 0.846 59 A CB 0.265 19.239 19.000 -0.042 0.000 1.255 59 A HN -0.499 7.541 8.150 -0.084 0.059 0.519 60 P HA 0.109 4.593 4.420 0.107 0.000 0.229 60 P C -0.552 176.770 177.300 0.035 0.000 1.160 60 P CA 0.802 63.934 63.100 0.053 0.000 0.777 60 P CB 0.594 32.311 31.700 0.029 0.000 0.814 61 E N -5.580 114.622 120.200 0.003 0.000 2.445 61 E HA -0.082 4.275 4.350 0.012 0.000 0.189 61 E C 0.396 177.003 176.600 0.013 0.000 1.069 61 E CA 0.833 57.238 56.400 0.008 0.000 0.871 61 E CB -1.275 28.431 29.700 0.010 0.000 0.991 61 E HN 0.521 8.842 8.360 -0.010 0.034 0.481 62 K N -2.654 117.702 120.400 -0.074 0.000 2.424 62 K HA 0.136 4.511 4.320 0.091 0.000 0.200 62 K C -1.127 175.286 176.600 -0.312 0.000 1.279 62 K CA 0.572 56.740 56.287 -0.199 0.000 0.918 62 K CB 3.280 35.509 32.500 -0.451 0.000 1.287 62 K HN -0.694 7.334 8.250 -0.063 0.185 0.502 63 Y N -1.576 118.744 120.300 0.033 0.000 2.330 63 Y HA 0.100 4.831 4.550 0.114 -0.113 0.336 63 Y C -0.451 175.520 175.900 0.119 0.000 1.036 63 Y CA -0.107 58.068 58.100 0.124 0.000 1.125 63 Y CB 0.987 39.601 38.460 0.257 0.000 1.194 63 Y HN -0.618 7.672 8.280 0.017 0.000 0.469 64 R N 4.225 124.873 120.500 0.247 0.000 2.272 64 R HA 0.137 4.539 4.340 0.104 0.000 0.334 64 R C -1.103 175.316 176.300 0.199 0.000 1.117 64 R CA -0.645 55.545 56.100 0.150 0.000 0.966 64 R CB -0.006 30.337 30.300 0.071 0.000 1.049 64 R HN 1.234 9.522 8.270 0.256 0.136 0.477 65 V N 2.100 122.133 119.914 0.198 0.000 2.347 65 V HA 0.961 5.449 4.120 0.169 -0.267 0.280 65 V C -1.544 174.630 176.094 0.133 0.000 1.021 65 V CA -2.436 59.977 62.300 0.188 0.000 0.847 65 V CB 1.291 33.268 31.823 0.256 0.000 0.990 65 V HN -0.076 8.221 8.190 0.179 0.000 0.444 66 K N 8.069 128.539 120.400 0.117 0.000 2.561 66 K HA 0.453 4.955 4.320 0.119 -0.111 0.254 66 K C -2.812 173.860 176.600 0.119 0.000 0.942 66 K CA -3.086 53.267 56.287 0.110 0.000 0.818 66 K CB 4.053 36.601 32.500 0.081 0.000 1.306 66 K HN 0.384 8.697 8.250 0.106 0.000 0.435 67 P HA 0.311 4.802 4.420 0.118 0.000 0.275 67 P C -1.537 175.885 177.300 0.204 0.000 1.228 67 P CA -0.089 63.115 63.100 0.173 0.000 0.786 67 P CB 0.800 32.624 31.700 0.206 0.000 0.927 68 S N -2.128 113.635 115.700 0.106 0.000 2.540 68 S HA -0.062 4.507 4.470 0.164 0.000 0.222 68 S C -1.149 173.432 174.600 -0.031 0.000 1.008 68 S CA 0.218 58.469 58.200 0.086 0.000 0.939 68 S CB 0.821 64.066 63.200 0.075 0.000 0.865 68 S HN 0.216 8.567 8.310 0.068 0.000 0.499 69 N N 0.222 118.865 118.700 -0.094 0.000 2.621 69 N HA 0.306 4.930 4.740 -0.193 0.000 0.271 69 N C -1.384 173.999 175.510 -0.212 0.000 1.181 69 N CA -0.248 52.712 53.050 -0.150 0.000 0.805 69 N CB 1.556 40.012 38.487 -0.051 0.000 1.351 69 N HN -0.500 7.851 8.380 -0.048 0.000 0.539 70 S N 0.926 116.315 115.700 -0.519 0.000 2.671 70 S HA 0.317 4.696 4.470 -0.152 0.000 0.270 70 S C -2.316 171.939 174.600 -0.576 0.000 1.166 70 S CA -0.657 57.292 58.200 -0.418 0.000 0.868 70 S CB 3.373 66.459 63.200 -0.190 0.000 1.190 70 S HN 0.116 7.927 8.310 -0.832 0.000 0.494 71 S N -0.394 115.280 115.700 -0.043 0.000 2.704 71 S HA 0.289 5.054 4.470 0.348 -0.085 0.296 71 S C -1.276 173.614 174.600 0.484 0.000 1.138 71 S CA -1.496 56.852 58.200 0.246 0.000 0.875 71 S CB 2.155 65.396 63.200 0.069 0.000 1.151 71 S HN 0.126 8.475 8.310 0.065 0.000 0.500 72 C N 3.193 122.704 119.300 0.351 0.000 2.381 72 C HA 0.263 4.826 4.460 0.173 0.000 0.328 72 C C -1.336 173.697 174.990 0.071 0.000 1.190 72 C CA -1.678 57.446 59.018 0.176 0.000 1.369 72 C CB 2.179 29.953 27.740 0.057 0.000 2.029 72 C HN 0.547 8.956 8.230 0.299 0.000 0.448 73 D N 8.937 129.359 120.400 0.038 0.000 2.370 73 D HA 0.023 4.657 4.640 -0.010 0.000 0.235 73 D C -1.935 174.356 176.300 -0.016 0.000 1.228 73 D CA 0.298 54.298 54.000 0.000 0.000 0.884 73 D CB 0.243 41.040 40.800 -0.005 0.000 1.201 73 D HN 0.281 8.680 8.370 0.048 0.000 0.456 74 P HA -0.155 4.239 4.420 -0.045 0.000 0.276 74 P C 0.123 177.397 177.300 -0.044 0.000 1.253 74 P CA 0.054 63.129 63.100 -0.041 0.000 0.766 74 P CB 0.042 31.716 31.700 -0.044 0.000 0.845 75 G N 4.410 113.176 108.800 -0.057 0.000 2.142 75 G HA2 -0.427 3.490 3.960 -0.072 0.000 0.225 75 G HA3 -0.427 3.504 3.960 -0.049 0.000 0.225 75 G C -1.364 173.507 174.900 -0.049 0.000 1.015 75 G CA -0.051 45.015 45.100 -0.057 0.000 0.716 75 G HN 0.255 8.504 8.290 -0.069 0.000 0.508 76 A N -1.340 121.451 122.820 -0.049 0.000 2.539 76 A HA 0.378 4.675 4.320 -0.038 0.000 0.296 76 A C -2.550 175.004 177.584 -0.051 0.000 1.073 76 A CA -1.121 50.892 52.037 -0.039 0.000 0.700 76 A CB 2.345 21.332 19.000 -0.023 0.000 1.296 76 A HN -0.643 7.474 8.150 -0.054 0.000 0.405 77 S N 0.433 116.104 115.700 -0.048 0.000 2.472 77 S HA 1.017 5.676 4.470 -0.079 -0.237 0.303 77 S C -0.709 173.850 174.600 -0.067 0.000 1.099 77 S CA -1.769 56.393 58.200 -0.063 0.000 1.077 77 S CB 1.818 64.987 63.200 -0.052 0.000 1.031 77 S HN 0.105 8.393 8.310 -0.038 0.000 0.487 78 I N 2.718 123.217 120.570 -0.119 0.000 3.062 78 I HA 0.287 4.425 4.170 -0.054 0.000 0.316 78 I C -1.621 174.427 176.117 -0.114 0.000 1.041 78 I CA -1.479 59.746 61.300 -0.125 0.000 1.069 78 I CB 3.084 40.934 38.000 -0.249 0.000 1.300 78 I HN 0.438 8.449 8.210 -0.161 0.102 0.518 79 D N 3.845 124.205 120.400 -0.065 0.000 2.696 79 D HA 0.603 5.380 4.640 -0.069 -0.178 0.251 79 D C -1.140 175.153 176.300 -0.011 0.000 1.188 79 D CA -0.722 53.251 54.000 -0.045 0.000 0.876 79 D CB 2.061 42.849 40.800 -0.019 0.000 1.334 79 D HN -0.026 8.330 8.370 -0.023 0.000 0.540 80 I N 3.516 124.069 120.570 -0.028 0.000 2.382 80 I HA 0.152 4.495 4.170 0.073 -0.129 0.285 80 I C -0.970 175.136 176.117 -0.019 0.000 1.007 80 I CA -2.622 58.689 61.300 0.019 0.000 1.142 80 I CB 0.404 38.430 38.000 0.043 0.000 1.289 80 I HN 0.984 9.044 8.210 -0.061 0.113 0.453 81 I N 8.568 129.144 120.570 0.009 0.000 2.581 81 I HA 0.154 4.421 4.170 -0.051 -0.128 0.288 81 I C -0.920 175.201 176.117 0.005 0.000 1.047 81 I CA -0.468 60.827 61.300 -0.009 0.000 1.374 81 I CB 1.334 39.345 38.000 0.018 0.000 1.423 81 I HN 0.886 9.034 8.210 0.041 0.087 0.549 82 V N 6.847 126.745 119.914 -0.026 0.000 2.439 82 V HA 0.433 4.895 4.120 0.154 -0.250 0.277 82 V C -1.914 174.328 176.094 0.246 0.000 1.008 82 V CA -1.230 61.105 62.300 0.060 0.000 0.846 82 V CB 1.409 33.102 31.823 -0.216 0.000 1.031 82 V HN 0.683 8.829 8.190 -0.074 0.000 0.441 83 S N 6.233 122.112 115.700 0.297 0.000 2.473 83 S HA 0.546 5.277 4.470 0.435 0.000 0.307 83 S C -2.363 172.446 174.600 0.350 0.000 1.094 83 S CA -3.718 54.679 58.200 0.328 0.000 1.070 83 S CB 2.247 65.553 63.200 0.176 0.000 1.019 83 S HN 0.386 8.840 8.310 0.241 0.000 0.480 84 P HA 0.153 4.834 4.420 0.232 -0.122 0.275 84 P C -0.530 176.820 177.300 0.083 0.000 1.266 84 P CA -0.592 62.641 63.100 0.222 0.000 0.793 84 P CB 1.072 32.864 31.700 0.153 0.000 1.074 85 H N -0.932 118.104 119.070 -0.057 0.000 2.929 85 H HA -0.214 4.333 4.556 -0.014 0.000 0.358 85 H C 1.637 176.958 175.328 -0.012 0.000 1.111 85 H CA 1.980 58.002 56.048 -0.045 0.000 1.409 85 H CB 0.990 30.693 29.762 -0.098 0.000 1.373 85 H HN -0.189 8.078 8.280 -0.021 0.000 0.610 86 G N 3.348 112.297 108.800 0.248 0.000 3.530 86 G HA2 -0.067 3.955 3.960 0.103 0.000 0.269 86 G HA3 -0.067 3.968 3.960 0.124 0.000 0.269 86 G C -1.129 173.824 174.900 0.088 0.000 1.314 86 G CA 0.387 45.568 45.100 0.136 0.000 1.441 86 G HN 0.412 8.949 8.290 0.412 0.000 0.595 87 G N 0.314 109.149 108.800 0.058 0.000 2.920 87 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.215 87 G HA3 -0.067 3.861 3.960 -0.053 0.000 0.215 87 G C -0.922 173.965 174.900 -0.021 0.000 1.523 87 G CA 0.600 45.696 45.100 -0.008 0.000 0.667 87 G HN -0.232 8.012 8.290 0.082 0.095 1.029 88 L N -1.149 120.053 121.223 -0.034 0.000 2.598 88 L HA 0.525 4.836 4.340 -0.048 0.000 0.202 88 L C -0.670 176.187 176.870 -0.022 0.000 1.190 88 L CA -0.212 54.599 54.840 -0.048 0.000 0.869 88 L CB 0.041 42.045 42.059 -0.092 0.000 1.529 88 L HN -0.432 7.781 8.230 -0.029 0.000 0.520 89 T N -2.459 112.074 114.554 -0.034 0.000 2.812 89 T HA 0.150 4.502 4.350 0.003 0.000 0.294 89 T C -1.072 173.613 174.700 -0.025 0.000 1.159 89 T CA -1.993 60.099 62.100 -0.013 0.000 1.008 89 T CB 1.987 70.856 68.868 0.002 0.000 1.289 89 T HN -0.302 7.907 8.240 -0.052 0.000 0.514 90 V N 3.414 123.309 119.914 -0.032 0.000 2.485 90 V HA -0.135 3.973 4.120 -0.021 0.000 0.287 90 V C -0.269 175.819 176.094 -0.009 0.000 1.022 90 V CA 1.110 63.367 62.300 -0.072 0.000 1.067 90 V CB -0.049 31.651 31.823 -0.206 0.000 0.967 90 V HN 0.305 8.486 8.190 -0.016 0.000 0.479 91 S N 8.447 124.167 115.700 0.034 0.000 2.552 91 S HA 0.097 4.570 4.470 0.004 0.000 0.271 91 S C -0.922 173.681 174.600 0.005 0.000 1.168 91 S CA -0.199 58.013 58.200 0.020 0.000 1.026 91 S CB 1.080 64.297 63.200 0.029 0.000 1.120 91 S HN -0.102 8.283 8.310 0.125 0.000 0.514 92 A N -3.416 119.400 122.820 -0.006 0.000 1.997 92 A HA 0.308 4.613 4.320 -0.025 -0.001 0.198 92 A C 0.836 178.403 177.584 -0.028 0.000 1.449 92 A CA 0.811 52.834 52.037 -0.023 0.000 0.908 92 A CB 1.039 20.020 19.000 -0.032 0.000 0.984 92 A HN 0.143 8.289 8.150 -0.007 0.000 0.487 93 Q N -1.741 118.045 119.800 -0.024 0.000 2.437 93 Q HA -0.226 4.092 4.340 -0.036 0.000 0.210 93 Q C -0.573 175.405 176.000 -0.037 0.000 0.972 93 Q CA 1.213 56.998 55.803 -0.031 0.000 0.903 93 Q CB -0.386 28.335 28.738 -0.028 0.000 0.967 93 Q HN 0.041 8.300 8.270 -0.018 0.000 0.486 94 D N -0.977 119.408 120.400 -0.024 0.000 2.458 94 D HA -0.206 4.407 4.640 -0.044 0.000 0.243 94 D C -1.173 175.045 176.300 -0.136 0.000 1.146 94 D CA 0.067 54.032 54.000 -0.058 0.000 0.877 94 D CB 0.187 40.994 40.800 0.012 0.000 1.176 94 D HN -0.383 7.937 8.370 -0.003 0.047 0.461 95 R N 1.155 121.523 120.500 -0.220 0.000 2.673 95 R HA 0.309 4.611 4.340 -0.064 0.000 0.281 95 R C -2.077 174.041 176.300 -0.303 0.000 0.991 95 R CA -0.755 55.246 56.100 -0.165 0.000 0.896 95 R CB 3.698 33.939 30.300 -0.097 0.000 1.201 95 R HN -0.607 7.517 8.270 -0.243 0.000 0.457 96 F N 1.841 121.733 119.950 -0.096 0.000 2.507 96 F HA 0.535 5.139 4.527 -0.057 -0.111 0.327 96 F C -1.278 174.475 175.800 -0.078 0.000 1.068 96 F CA -0.791 57.162 58.000 -0.078 0.000 0.965 96 F CB 3.889 42.842 39.000 -0.078 0.000 1.192 96 F HN -0.208 8.205 8.300 0.188 0.000 0.476 97 L N 1.054 122.362 121.223 0.142 0.000 2.388 97 L HA 0.795 5.324 4.340 0.016 -0.179 0.264 97 L C -2.022 174.910 176.870 0.103 0.000 0.998 97 L CA -1.525 53.351 54.840 0.060 0.000 0.817 97 L CB 4.728 46.789 42.059 0.004 0.000 1.338 97 L HN 1.261 9.487 8.230 0.185 0.116 0.414 98 I N 4.832 125.461 120.570 0.100 0.000 2.478 98 I HA 0.606 5.080 4.170 0.170 -0.202 0.287 98 I C -1.217 175.004 176.117 0.173 0.000 1.042 98 I CA -0.890 60.507 61.300 0.160 0.000 1.067 98 I CB 3.703 41.812 38.000 0.181 0.000 1.233 98 I HN 0.730 8.867 8.210 0.073 0.116 0.431 99 M N 6.343 126.053 119.600 0.184 0.000 2.444 99 M HA 0.860 5.679 4.480 0.187 -0.227 0.319 99 M C -1.003 175.545 176.300 0.415 0.000 1.183 99 M CA -1.371 54.056 55.300 0.212 0.000 1.032 99 M CB 3.119 35.714 32.600 -0.009 0.000 1.569 99 M HN 1.177 9.435 8.290 0.178 0.139 0.468 100 A N -0.661 122.438 122.820 0.464 0.000 2.500 100 A HA 0.477 5.318 4.320 0.574 -0.177 0.288 100 A C -2.771 175.052 177.584 0.398 0.000 1.045 100 A CA 0.179 52.497 52.037 0.468 0.000 0.830 100 A CB 2.983 22.190 19.000 0.345 0.000 1.337 100 A HN 0.317 8.712 8.150 0.408 0.000 0.400 101 A N 2.836 125.880 122.820 0.374 0.000 2.398 101 A HA 0.536 4.993 4.320 0.229 0.000 0.301 101 A C -1.985 175.811 177.584 0.353 0.000 1.041 101 A CA -1.231 50.962 52.037 0.261 0.000 0.711 101 A CB 3.595 22.589 19.000 -0.010 0.000 1.240 101 A HN 0.150 8.544 8.150 0.407 0.000 0.420 102 E N 3.580 123.928 120.200 0.248 0.000 2.324 102 E HA -0.098 4.402 4.350 0.054 -0.117 0.271 102 E C -0.173 176.491 176.600 0.106 0.000 1.028 102 E CA -0.279 56.196 56.400 0.126 0.000 0.890 102 E CB -0.027 29.717 29.700 0.073 0.000 1.004 102 E HN 0.372 8.849 8.360 0.196 0.000 0.431 103 M N 6.744 126.159 119.600 -0.309 0.000 2.245 103 M HA 0.002 4.048 4.480 -0.723 0.000 0.292 103 M C 0.500 176.646 176.300 -0.257 0.000 1.176 103 M CA 0.274 55.163 55.300 -0.686 0.000 1.035 103 M CB 1.442 33.381 32.600 -1.103 0.000 1.440 103 M HN 0.472 8.577 8.290 -0.309 0.000 0.494 104 E N -0.325 119.746 120.200 -0.214 0.000 4.520 104 E HA -0.220 4.099 4.350 -0.052 0.000 0.569 104 E C 0.313 176.848 176.600 -0.110 0.000 1.225 104 E CA 1.203 57.543 56.400 -0.101 0.000 3.810 104 E CB 0.322 29.982 29.700 -0.066 0.000 1.842 104 E HN 0.300 8.495 8.360 -0.276 0.000 0.397 105 Q N -0.767 118.984 119.800 -0.081 0.000 1.868 105 Q HA -0.104 4.196 4.340 -0.067 0.000 0.233 105 Q C 1.556 177.504 176.000 -0.086 0.000 0.967 105 Q CA 1.421 57.182 55.803 -0.071 0.000 0.863 105 Q CB 0.561 29.271 28.738 -0.048 0.000 0.907 105 Q HN 0.081 8.311 8.270 -0.066 0.000 0.442 106 S N 0.823 116.478 115.700 -0.074 0.000 2.404 106 S HA 0.124 4.546 4.470 -0.079 0.000 0.309 106 S C -1.247 173.298 174.600 -0.091 0.000 1.076 106 S CA -0.387 57.768 58.200 -0.074 0.000 1.095 106 S CB 0.155 63.324 63.200 -0.051 0.000 0.972 106 S HN -0.092 8.181 8.310 -0.061 0.000 0.484 107 S N 6.111 121.737 115.700 -0.124 0.000 2.594 107 S HA 0.124 4.530 4.470 -0.108 0.000 0.296 107 S C -0.222 174.302 174.600 -0.128 0.000 1.124 107 S CA -0.835 57.277 58.200 -0.147 0.000 1.011 107 S CB 2.489 65.537 63.200 -0.255 0.000 1.016 107 S HN 0.088 8.319 8.310 -0.132 0.000 0.485 108 G N 2.009 110.757 108.800 -0.087 0.000 2.593 108 G HA2 -0.045 3.885 3.960 -0.050 0.000 0.279 108 G HA3 -0.045 3.892 3.960 -0.040 0.000 0.279 108 G C -1.029 173.831 174.900 -0.068 0.000 1.329 108 G CA 0.171 45.236 45.100 -0.059 0.000 1.036 108 G HN -0.335 8.311 8.290 -0.072 -0.400 0.555 109 T N -4.984 109.550 114.554 -0.033 0.000 3.866 109 T HA 0.115 4.444 4.350 -0.035 0.000 0.241 109 T C -0.476 174.226 174.700 0.004 0.000 1.017 109 T CA -0.794 61.294 62.100 -0.020 0.000 1.300 109 T CB 1.348 70.213 68.868 -0.005 0.000 0.968 109 T HN -0.196 8.033 8.240 -0.019 0.000 0.595 110 G N 0.929 109.735 108.800 0.010 0.000 2.887 110 G HA2 0.366 4.338 3.960 0.021 0.000 0.277 110 G HA3 0.366 4.337 3.960 0.019 0.000 0.277 110 G C -1.497 173.428 174.900 0.042 0.000 1.346 110 G CA -2.051 43.062 45.100 0.022 0.000 1.058 110 G HN -0.472 7.820 8.290 0.004 0.000 0.535 111 P HA 0.042 4.502 4.420 0.067 0.000 0.233 111 P C 0.035 177.373 177.300 0.065 0.000 1.167 111 P CA 1.308 64.441 63.100 0.054 0.000 0.770 111 P CB 0.496 32.219 31.700 0.038 0.000 0.837 112 A N 0.713 123.564 122.820 0.052 0.000 1.922 112 A HA -0.013 4.341 4.320 0.056 0.000 0.216 112 A C 1.716 179.337 177.584 0.062 0.000 1.370 112 A CA 1.904 53.971 52.037 0.051 0.000 0.627 112 A CB -0.487 18.534 19.000 0.034 0.000 1.060 112 A HN -0.099 8.033 8.150 0.040 0.043 0.487 113 E N -0.813 119.411 120.200 0.041 0.000 2.136 113 E HA -0.405 3.962 4.350 0.029 0.000 0.208 113 E C 2.443 179.083 176.600 0.067 0.000 1.035 113 E CA 3.384 59.802 56.400 0.031 0.000 0.838 113 E CB -0.468 29.227 29.700 -0.009 0.000 0.748 113 E HN 0.143 8.520 8.360 0.028 0.000 0.459 114 L N -2.084 119.195 121.223 0.093 0.000 1.943 114 L HA -0.395 4.006 4.340 0.101 0.000 0.215 114 L C 1.854 178.883 176.870 0.264 0.000 1.074 114 L CA 3.272 58.216 54.840 0.174 0.000 0.759 114 L CB -0.368 41.843 42.059 0.254 0.000 0.888 114 L HN -0.458 7.822 8.230 0.078 -0.003 0.433 115 S N -2.131 113.717 115.700 0.247 0.000 2.428 115 S HA -0.436 4.204 4.470 0.283 0.000 0.240 115 S C 1.810 176.513 174.600 0.172 0.000 1.036 115 S CA 2.750 61.078 58.200 0.214 0.000 1.009 115 S CB -0.279 62.995 63.200 0.124 0.000 0.803 115 S HN -0.499 7.927 8.310 0.194 0.000 0.486 116 Q N -0.584 119.297 119.800 0.135 0.000 2.061 116 Q HA -0.196 4.196 4.340 0.087 0.000 0.195 116 Q C 2.662 178.728 176.000 0.111 0.000 0.967 116 Q CA 2.373 58.238 55.803 0.102 0.000 0.829 116 Q CB 0.509 29.294 28.738 0.077 0.000 0.900 116 Q HN -0.277 7.921 8.270 0.128 0.148 0.450 117 F N 3.738 123.636 119.950 -0.087 0.000 2.161 117 F HA -0.210 4.390 4.527 -0.145 -0.160 0.300 117 F C 1.019 176.705 175.800 -0.191 0.000 1.089 117 F CA 2.123 59.999 58.000 -0.207 0.000 1.282 117 F CB -0.023 38.742 39.000 -0.392 0.000 1.010 117 F HN 0.533 8.778 8.300 0.191 0.170 0.485 118 W N -5.816 115.382 121.300 -0.170 0.000 2.825 118 W HA -0.196 4.165 4.660 -0.498 0.000 0.243 118 W C 0.390 176.808 176.519 -0.169 0.000 1.293 118 W CA 0.747 57.931 57.345 -0.268 0.000 1.403 118 W CB 0.090 29.476 29.460 -0.124 0.000 1.134 118 W HN 0.483 8.589 8.180 0.078 0.121 0.666 119 K N -1.683 118.762 120.400 0.075 0.000 2.308 119 K HA -0.064 4.293 4.320 0.061 0.000 0.197 119 K C 0.415 177.021 176.600 0.010 0.000 1.049 119 K CA 1.175 57.493 56.287 0.053 0.000 0.991 119 K CB 0.448 32.985 32.500 0.063 0.000 0.836 119 K HN -0.039 8.092 8.250 0.061 0.156 0.500 120 E N -0.928 119.260 120.200 -0.020 0.000 2.127 120 E HA -0.070 4.283 4.350 0.005 0.000 0.191 120 E C 0.634 177.196 176.600 -0.063 0.000 0.964 120 E CA 0.736 57.128 56.400 -0.013 0.000 0.832 120 E CB 1.400 31.124 29.700 0.040 0.000 0.790 120 E HN -0.393 7.826 8.360 -0.036 0.119 0.465 121 V N 3.722 123.505 119.914 -0.217 0.000 2.485 121 V HA 0.030 4.068 4.120 -0.136 0.000 0.287 121 V C -2.000 174.030 176.094 -0.107 0.000 1.022 121 V CA -1.519 60.621 62.300 -0.267 0.000 1.067 121 V CB 1.061 32.401 31.823 -0.806 0.000 0.967 121 V HN 0.046 7.893 8.190 -0.366 0.124 0.479 122 P HA 0.247 4.670 4.420 0.004 0.000 0.275 122 P C 0.569 177.884 177.300 0.025 0.000 1.228 122 P CA -1.000 62.101 63.100 0.001 0.000 0.786 122 P CB 1.163 32.869 31.700 0.009 0.000 0.927 123 R N 1.548 122.068 120.500 0.033 0.000 2.170 123 R HA -0.430 3.950 4.340 0.066 0.000 0.242 123 R C -0.004 176.326 176.300 0.050 0.000 1.145 123 R CA 2.820 58.947 56.100 0.045 0.000 0.984 123 R CB -1.240 29.076 30.300 0.026 0.000 0.869 123 R HN 0.428 8.713 8.270 0.025 0.000 0.455 124 N N -3.929 114.795 118.700 0.040 0.000 2.309 124 N HA -0.161 4.605 4.740 0.044 0.000 0.182 124 N C 0.942 176.486 175.510 0.057 0.000 1.018 124 N CA 1.897 54.973 53.050 0.044 0.000 0.876 124 N CB -0.323 38.185 38.487 0.034 0.000 0.972 124 N HN -0.050 8.316 8.380 0.032 0.033 0.434 125 K N -3.867 116.566 120.400 0.056 0.000 2.356 125 K HA 0.009 4.372 4.320 0.072 0.000 0.195 125 K C 0.249 176.911 176.600 0.105 0.000 1.037 125 K CA -0.542 55.785 56.287 0.068 0.000 1.014 125 K CB 0.780 33.307 32.500 0.045 0.000 0.815 125 K HN 0.083 8.192 8.250 0.044 0.168 0.507 126 V N 1.423 121.410 119.914 0.122 0.000 2.415 126 V HA -0.221 4.066 4.120 0.278 0.000 0.267 126 V C -1.129 175.070 176.094 0.177 0.000 1.042 126 V CA 0.956 63.381 62.300 0.209 0.000 1.000 126 V CB -0.510 31.452 31.823 0.232 0.000 1.015 126 V HN -0.388 7.698 8.190 0.095 0.161 0.478 127 M N 10.170 129.898 119.600 0.214 0.000 2.108 127 M HA 0.166 4.741 4.480 0.158 0.000 0.347 127 M C -1.606 174.803 176.300 0.181 0.000 1.326 127 M CA -0.254 55.162 55.300 0.193 0.000 1.126 127 M CB 0.499 33.235 32.600 0.226 0.000 1.606 127 M HN 0.312 8.653 8.290 0.260 0.105 0.462 128 E N 6.810 127.084 120.200 0.123 0.000 2.175 128 E HA 0.247 4.820 4.350 0.105 -0.160 0.278 128 E C -1.034 175.609 176.600 0.071 0.000 0.969 128 E CA -0.957 55.494 56.400 0.085 0.000 0.796 128 E CB 2.185 31.906 29.700 0.035 0.000 1.104 128 E HN 0.407 8.831 8.360 0.106 0.000 0.395 129 H N 6.104 125.117 119.070 -0.096 0.000 2.800 129 H HA 0.339 4.695 4.556 -0.334 0.000 0.322 129 H C -1.399 173.845 175.328 -0.140 0.000 0.979 129 H CA -0.804 55.096 56.048 -0.246 0.000 1.277 129 H CB 2.454 31.978 29.762 -0.398 0.000 1.484 129 H HN 1.016 9.247 8.280 0.113 0.117 0.512 130 R N 6.467 126.738 120.500 -0.382 0.000 2.308 130 R HA 0.286 4.728 4.340 -0.136 -0.183 0.305 130 R C -0.867 175.217 176.300 -0.359 0.000 1.053 130 R CA -0.066 55.878 56.100 -0.261 0.000 0.957 130 R CB 0.887 31.084 30.300 -0.171 0.000 1.022 130 R HN 0.424 8.454 8.270 -0.400 0.000 0.461 131 L N 3.625 124.753 121.223 -0.158 0.000 2.358 131 L HA 0.382 4.590 4.340 -0.221 0.000 0.268 131 L C -1.080 175.780 176.870 -0.017 0.000 1.032 131 L CA -1.313 53.460 54.840 -0.113 0.000 0.805 131 L CB 4.084 46.112 42.059 -0.051 0.000 1.253 131 L HN 0.792 8.863 8.230 -0.031 0.141 0.452 132 R N -2.108 118.382 120.500 -0.016 0.000 2.854 132 R HA 0.318 4.672 4.340 0.024 0.000 0.271 132 R C -1.214 175.112 176.300 0.043 0.000 0.996 132 R CA -1.532 54.575 56.100 0.013 0.000 0.961 132 R CB 2.426 32.719 30.300 -0.012 0.000 1.182 132 R HN 0.312 8.556 8.270 -0.042 0.000 0.479 133 C N 0.471 119.801 119.300 0.050 0.000 2.303 133 C HA 0.316 4.954 4.460 0.099 -0.118 0.326 133 C C -0.206 174.766 174.990 -0.029 0.000 1.285 133 C CA -1.353 57.710 59.018 0.075 0.000 1.675 133 C CB 0.238 28.060 27.740 0.137 0.000 2.289 133 C HN 0.921 9.164 8.230 0.023 0.000 0.512 134 H N 8.524 127.445 119.070 -0.248 0.000 2.680 134 H HA 0.016 4.452 4.556 -0.201 0.000 0.224 134 H C -0.975 174.276 175.328 -0.129 0.000 1.866 134 H CA -0.872 54.964 56.048 -0.353 0.000 1.302 134 H CB -1.448 27.752 29.762 -0.937 0.000 1.709 134 H HN 1.134 9.203 8.280 -0.147 0.123 0.537 135 T N -0.538 114.002 114.554 -0.022 0.000 2.777 135 T HA -0.280 4.137 4.350 0.112 0.000 0.273 135 T C -0.256 174.524 174.700 0.133 0.000 1.016 135 T CA 1.008 63.144 62.100 0.060 0.000 1.156 135 T CB 0.249 69.120 68.868 0.005 0.000 1.019 135 T HN -0.681 7.468 8.240 -0.081 0.042 0.503 136 V N 1.236 121.271 119.914 0.202 0.000 2.498 136 V HA 0.147 4.430 4.120 0.272 0.000 0.279 136 V C -0.850 175.319 176.094 0.125 0.000 1.048 136 V CA -0.683 61.747 62.300 0.216 0.000 0.967 136 V CB -0.329 31.633 31.823 0.233 0.000 0.988 136 V HN -0.074 8.238 8.190 0.203 0.000 0.473 137 E N 6.078 126.342 120.200 0.107 0.000 2.363 137 E HA 0.060 4.448 4.350 0.063 0.000 0.281 137 E C -1.237 175.400 176.600 0.061 0.000 0.953 137 E CA -0.634 55.808 56.400 0.069 0.000 0.778 137 E CB 1.309 31.039 29.700 0.049 0.000 1.220 137 E HN -0.035 8.401 8.360 0.128 0.000 0.431 138 S N 1.295 117.022 115.700 0.046 0.000 3.275 138 S HA -0.260 4.229 4.470 0.031 0.000 0.385 138 S C -0.612 174.013 174.600 0.041 0.000 0.887 138 S CA 0.463 58.685 58.200 0.037 0.000 1.346 138 S CB -0.265 62.954 63.200 0.032 0.000 0.955 138 S HN 0.379 8.713 8.310 0.041 0.000 0.587 139 S N 2.122 117.845 115.700 0.038 0.000 2.423 139 S HA -0.120 4.376 4.470 0.042 0.000 0.302 139 S C -0.709 173.904 174.600 0.022 0.000 1.143 139 S CA 0.914 59.133 58.200 0.032 0.000 1.080 139 S CB 0.293 63.507 63.200 0.023 0.000 1.081 139 S HN 0.125 8.456 8.310 0.036 0.000 0.522 140 K N 3.965 124.379 120.400 0.024 0.000 2.740 140 K HA 0.130 4.457 4.320 0.012 0.000 0.279 140 K C -2.550 174.062 176.600 0.020 0.000 1.038 140 K CA -0.773 55.524 56.287 0.018 0.000 0.887 140 K CB 1.951 34.461 32.500 0.016 0.000 1.411 140 K HN -0.394 7.875 8.250 0.031 0.000 0.381 141 P HA 0.033 4.465 4.420 0.021 0.000 0.226 141 P C -1.290 176.020 177.300 0.017 0.000 1.783 141 P CA -0.288 62.822 63.100 0.017 0.000 0.980 141 P CB -1.395 30.312 31.700 0.011 0.000 1.967 142 N N 2.619 121.331 118.700 0.021 0.000 2.467 142 N HA -0.398 4.354 4.740 0.021 0.000 0.294 142 N C -0.861 174.657 175.510 0.015 0.000 1.361 142 N CA 0.992 54.054 53.050 0.019 0.000 0.665 142 N CB -0.797 37.702 38.487 0.019 0.000 0.939 142 N HN 0.173 8.501 8.380 0.024 0.066 0.520 143 S N 0.324 116.033 115.700 0.014 0.000 3.339 143 S HA -0.362 4.115 4.470 0.011 0.000 0.856 143 S C -1.141 173.465 174.600 0.010 0.000 1.139 143 S CA 0.813 59.020 58.200 0.011 0.000 1.044 143 S CB 0.727 63.933 63.200 0.010 0.000 0.721 143 S HN -0.062 8.258 8.310 0.016 0.000 0.267 144 L N 1.077 122.305 121.223 0.009 0.000 1.697 144 L HA -0.354 3.990 4.340 0.007 0.000 0.351 144 L C -1.626 175.249 176.870 0.007 0.000 1.100 144 L CA 1.925 56.769 54.840 0.007 0.000 1.229 144 L CB 0.288 42.350 42.059 0.006 0.000 0.585 144 L HN 0.169 8.404 8.230 0.009 0.000 0.258 145 M N -0.738 118.865 119.600 0.005 0.000 2.530 145 M HA 0.135 4.618 4.480 0.005 0.000 0.307 145 M C -1.663 174.639 176.300 0.003 0.000 1.161 145 M CA 0.012 55.315 55.300 0.004 0.000 0.903 145 M CB 2.022 34.624 32.600 0.003 0.000 1.711 145 M HN 0.111 8.404 8.290 0.005 0.000 0.451 146 L N 2.196 123.421 121.223 0.003 0.000 2.849 146 L HA 0.330 4.671 4.340 0.001 0.000 0.256 146 L C -2.005 174.865 176.870 0.000 0.000 0.951 146 L CA 0.786 55.627 54.840 0.002 0.000 1.003 146 L CB 1.494 43.555 42.059 0.003 0.000 1.408 146 L HN 0.195 8.426 8.230 0.002 0.000 0.463 147 S N 3.857 119.556 115.700 -0.002 0.000 2.596 147 S HA 0.208 4.676 4.470 -0.003 0.000 0.305 147 S C -1.908 172.689 174.600 -0.005 0.000 1.086 147 S CA 0.909 59.107 58.200 -0.004 0.000 0.909 147 S CB 2.188 65.384 63.200 -0.006 0.000 1.106 147 S HN 0.098 8.407 8.310 -0.002 0.000 0.450 148 G N 3.235 112.031 108.800 -0.005 0.000 2.562 148 G HA2 0.182 4.138 3.960 -0.007 0.000 0.298 148 G HA3 0.182 4.139 3.960 -0.005 0.000 0.298 148 G C -1.994 172.902 174.900 -0.006 0.000 1.499 148 G CA -0.438 44.658 45.100 -0.006 0.000 1.036 148 G HN -0.097 8.190 8.290 -0.005 0.000 0.543 149 P HA 0.158 4.574 4.420 -0.008 0.000 0.289 149 P C -0.482 176.814 177.300 -0.007 0.000 1.299 149 P CA -1.296 61.799 63.100 -0.008 0.000 0.766 149 P CB 1.245 32.938 31.700 -0.011 0.000 1.226 150 S N -0.348 115.348 115.700 -0.007 0.000 2.437 150 S HA -0.090 4.376 4.470 -0.006 0.000 0.304 150 S C -0.186 174.410 174.600 -0.007 0.000 1.167 150 S CA 0.646 58.843 58.200 -0.006 0.000 1.106 150 S CB -0.261 62.935 63.200 -0.006 0.000 1.099 150 S HN 0.048 8.353 8.310 -0.008 0.000 0.524 151 S N 3.986 119.682 115.700 -0.006 0.000 2.739 151 S HA 0.570 5.036 4.470 -0.007 0.000 0.306 151 S C -0.599 173.998 174.600 -0.005 0.000 1.115 151 S CA -0.582 57.614 58.200 -0.006 0.000 0.985 151 S CB 1.006 64.202 63.200 -0.007 0.000 1.133 151 S HN 0.234 8.541 8.310 -0.006 0.000 0.541 152 G N 0.000 108.797 108.800 -0.005 0.000 5.446 152 G HA2 0.000 nan 3.960 nan 0.000 0.244 152 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 152 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 152 G HN 0.000 8.287 8.290 -0.006 0.000 0.925