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 2i2y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQYKLILNGK TLKGETTTEA VDAATAEKVF KQYANDNGVD GEWTYDDATK DATA SEQUENCE TFTVTEGSHH HHHHMHRDSC PLDCKVYVGN LGNNGNKTEL ERAFGYYGPL DATA SEQUENCE RSVWVARNPP GFAFVEFEDP RDAADAVREL DGRTLCGCRV RVELSNGEKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.444 4.480 -0.060 0.000 0.227 1 M C 0.000 176.233 176.300 -0.112 0.000 1.140 1 M CA 0.000 55.276 55.300 -0.041 0.000 0.988 1 M CB 0.000 32.549 32.600 -0.084 0.000 1.302 2 Q N 2.812 122.496 119.800 -0.194 0.000 2.299 2 Q HA 0.424 4.976 4.340 0.030 -0.194 0.246 2 Q C -1.447 174.338 176.000 -0.358 0.000 0.935 2 Q CA 0.054 55.782 55.803 -0.126 0.000 0.887 2 Q CB 1.942 30.651 28.738 -0.049 0.000 1.223 2 Q HN 0.220 8.385 8.270 -0.175 0.000 0.439 3 Y N 3.303 123.703 120.300 0.167 0.000 2.576 3 Y HA 0.326 5.132 4.550 0.280 -0.087 0.346 3 Y C -1.674 174.443 175.900 0.362 0.000 1.018 3 Y CA -1.190 57.091 58.100 0.302 0.000 1.050 3 Y CB 4.931 43.616 38.460 0.375 0.000 1.280 3 Y HN 0.867 9.333 8.280 0.309 0.000 0.474 4 K N 0.191 120.870 120.400 0.465 0.000 2.238 4 K HA 0.759 5.296 4.320 0.134 -0.136 0.239 4 K C -2.271 174.282 176.600 -0.079 0.000 0.987 4 K CA -2.197 54.201 56.287 0.185 0.000 0.857 4 K CB 4.167 36.736 32.500 0.114 0.000 1.154 4 K HN 0.068 8.642 8.250 0.540 0.000 0.439 5 L N 1.360 122.345 121.223 -0.398 0.000 2.482 5 L HA 0.466 4.743 4.340 -0.243 -0.083 0.263 5 L C -3.010 173.724 176.870 -0.227 0.000 0.957 5 L CA -0.853 53.673 54.840 -0.523 0.000 0.836 5 L CB 4.124 45.300 42.059 -1.471 0.000 1.324 5 L HN 0.738 8.801 8.230 -0.277 0.000 0.406 6 I N 4.660 125.163 120.570 -0.112 0.000 2.433 6 I HA 0.360 4.642 4.170 -0.055 -0.145 0.292 6 I C -1.314 174.749 176.117 -0.091 0.000 1.001 6 I CA -1.776 59.482 61.300 -0.070 0.000 1.119 6 I CB 2.565 40.539 38.000 -0.043 0.000 1.289 6 I HN 0.192 8.259 8.210 -0.069 0.102 0.438 7 L N 6.863 128.049 121.223 -0.062 0.000 2.956 7 L HA 0.356 4.726 4.340 -0.155 -0.122 0.232 7 L C -1.037 175.790 176.870 -0.073 0.000 1.291 7 L CA -1.555 53.237 54.840 -0.081 0.000 1.122 7 L CB -1.708 40.342 42.059 -0.015 0.000 1.461 7 L HN 0.801 8.895 8.230 -0.025 0.121 0.470 8 N N 3.322 121.975 118.700 -0.079 0.000 2.383 8 N HA -0.192 4.524 4.740 -0.040 0.000 0.295 8 N C -0.295 175.190 175.510 -0.043 0.000 1.281 8 N CA 0.779 53.796 53.050 -0.055 0.000 1.048 8 N CB -0.934 37.519 38.487 -0.056 0.000 1.455 8 N HN -0.460 7.805 8.380 -0.096 0.057 0.488 9 G N 0.518 109.304 108.800 -0.023 0.000 2.644 9 G HA2 0.447 4.432 3.960 0.042 0.000 0.307 9 G HA3 0.447 4.429 3.960 0.037 0.000 0.307 9 G C -1.101 173.811 174.900 0.020 0.000 1.250 9 G CA -1.334 43.780 45.100 0.024 0.000 0.996 9 G HN -0.058 8.214 8.290 -0.030 0.000 0.489 10 K N 0.192 120.617 120.400 0.041 0.000 2.057 10 K HA -0.243 4.040 4.320 -0.062 0.000 0.207 10 K C 1.854 178.355 176.600 -0.165 0.000 1.049 10 K CA 2.920 59.145 56.287 -0.103 0.000 0.931 10 K CB 0.400 32.769 32.500 -0.219 0.000 0.714 10 K HN -0.205 8.379 8.250 0.163 -0.236 0.440 11 T N -6.337 108.120 114.554 -0.161 0.000 2.989 11 T HA 0.050 4.348 4.350 -0.087 0.000 0.250 11 T C 0.738 175.432 174.700 -0.009 0.000 0.981 11 T CA 1.456 63.502 62.100 -0.089 0.000 0.980 11 T CB -0.033 68.785 68.868 -0.083 0.000 1.133 11 T HN 0.193 8.356 8.240 -0.129 0.000 0.489 12 L N -2.679 118.547 121.223 0.005 0.000 2.607 12 L HA 0.386 4.721 4.340 -0.008 0.000 0.228 12 L C -0.369 176.480 176.870 -0.035 0.000 1.123 12 L CA -0.633 54.191 54.840 -0.026 0.000 0.890 12 L CB 0.353 42.345 42.059 -0.113 0.000 1.103 12 L HN -0.549 7.703 8.230 0.036 0.000 0.468 13 K N 0.454 120.838 120.400 -0.026 0.000 2.591 13 K HA -0.227 4.281 4.320 -0.030 -0.205 0.280 13 K C -0.305 176.293 176.600 -0.003 0.000 0.964 13 K CA 0.534 56.808 56.287 -0.021 0.000 1.014 13 K CB -0.044 32.443 32.500 -0.021 0.000 0.877 13 K HN -0.744 7.434 8.250 -0.023 0.058 0.502 14 G N 1.322 110.128 108.800 0.010 0.000 2.500 14 G HA2 0.261 4.235 3.960 0.023 0.000 0.299 14 G HA3 0.261 4.259 3.960 0.063 0.000 0.299 14 G C -3.066 171.858 174.900 0.040 0.000 1.242 14 G CA 0.542 45.664 45.100 0.037 0.000 0.859 14 G HN -0.361 7.928 8.290 -0.002 0.000 0.481 15 E N -2.116 118.120 120.200 0.059 0.000 2.407 15 E HA 0.928 5.423 4.350 -0.012 -0.152 0.279 15 E C -1.935 174.654 176.600 -0.019 0.000 1.012 15 E CA -1.140 55.265 56.400 0.008 0.000 0.800 15 E CB 3.742 33.431 29.700 -0.019 0.000 1.276 15 E HN 0.109 8.522 8.360 0.088 0.000 0.452 16 T N -1.338 113.126 114.554 -0.150 0.000 2.665 16 T HA 0.456 4.719 4.350 -0.145 0.000 0.303 16 T C -2.387 172.221 174.700 -0.153 0.000 1.334 16 T CA -1.418 60.534 62.100 -0.248 0.000 1.011 16 T CB 2.177 70.595 68.868 -0.751 0.000 1.573 16 T HN 0.776 8.911 8.240 -0.175 0.000 0.492 17 T N -0.905 113.622 114.554 -0.045 0.000 2.812 17 T HA 0.868 5.494 4.350 0.265 -0.116 0.294 17 T C -1.789 173.041 174.700 0.216 0.000 1.159 17 T CA -1.528 60.664 62.100 0.153 0.000 1.008 17 T CB 3.475 72.394 68.868 0.085 0.000 1.289 17 T HN -0.023 8.148 8.240 -0.115 0.000 0.514 18 T N -0.536 114.153 114.554 0.225 0.000 2.885 18 T HA 0.251 4.609 4.350 0.013 0.000 0.322 18 T C -2.595 172.137 174.700 0.053 0.000 1.387 18 T CA -0.956 61.164 62.100 0.033 0.000 1.041 18 T CB 1.221 69.956 68.868 -0.222 0.000 1.287 18 T HN 0.628 9.053 8.240 0.308 0.000 0.491 19 E N 5.626 125.833 120.200 0.013 0.000 2.257 19 E HA -0.072 4.450 4.350 0.071 -0.129 0.278 19 E C -1.518 175.100 176.600 0.030 0.000 1.049 19 E CA 0.144 56.567 56.400 0.039 0.000 0.876 19 E CB 0.196 29.902 29.700 0.010 0.000 1.035 19 E HN 0.202 8.551 8.360 -0.017 0.000 0.419 20 A N 6.152 129.065 122.820 0.154 0.000 2.524 20 A HA 0.209 4.510 4.320 -0.033 0.000 0.286 20 A C -2.135 175.555 177.584 0.177 0.000 1.203 20 A CA -1.251 50.829 52.037 0.071 0.000 0.736 20 A CB 2.379 21.309 19.000 -0.118 0.000 1.322 20 A HN 0.536 8.868 8.150 0.303 0.000 0.424 21 V N -1.776 118.166 119.914 0.047 0.000 2.535 21 V HA -0.104 4.105 4.120 0.147 0.000 0.246 21 V C -1.146 175.015 176.094 0.112 0.000 1.045 21 V CA 2.628 64.981 62.300 0.088 0.000 1.058 21 V CB 0.702 32.535 31.823 0.016 0.000 0.689 21 V HN 0.280 8.434 8.190 -0.060 0.000 0.461 22 D N -7.677 112.610 120.400 -0.188 0.000 3.250 22 D HA -0.037 3.981 4.640 -1.036 0.000 0.360 22 D C -0.427 175.555 176.300 -0.530 0.000 1.486 22 D CA -0.462 53.270 54.000 -0.447 0.000 0.835 22 D CB 0.335 41.100 40.800 -0.057 0.000 1.444 22 D HN -0.707 7.518 8.370 -0.242 0.000 0.513 23 A N -1.371 121.208 122.820 -0.401 0.000 2.042 23 A HA -0.297 3.949 4.320 -0.122 0.000 0.222 23 A C 1.639 179.115 177.584 -0.181 0.000 1.167 23 A CA 3.016 54.893 52.037 -0.267 0.000 0.649 23 A CB -0.514 18.268 19.000 -0.363 0.000 0.809 23 A HN 0.590 8.558 8.150 -0.302 0.000 0.457 24 A N -5.097 117.622 122.820 -0.167 0.000 2.216 24 A HA -0.215 4.037 4.320 -0.113 0.000 0.214 24 A C 0.580 178.068 177.584 -0.161 0.000 1.160 24 A CA 1.836 53.794 52.037 -0.131 0.000 0.725 24 A CB -0.216 18.731 19.000 -0.089 0.000 0.784 24 A HN 0.073 8.430 8.150 -0.167 -0.308 0.472 25 T N -2.109 112.308 114.554 -0.228 0.000 3.105 25 T HA 0.061 4.277 4.350 -0.222 0.000 0.257 25 T C 1.619 176.070 174.700 -0.414 0.000 0.949 25 T CA 1.479 63.422 62.100 -0.260 0.000 0.959 25 T CB 1.238 69.987 68.868 -0.198 0.000 1.205 25 T HN -0.219 7.674 8.240 -0.272 0.183 0.496 26 A N 2.522 125.014 122.820 -0.547 0.000 1.933 26 A HA -0.195 3.427 4.320 -1.164 0.000 0.218 26 A C 0.510 177.519 177.584 -0.959 0.000 1.175 26 A CA 3.384 54.859 52.037 -0.937 0.000 0.628 26 A CB -0.672 17.814 19.000 -0.857 0.000 0.814 26 A HN 0.458 8.318 8.150 -0.482 0.000 0.444 27 E N -4.572 115.332 120.200 -0.493 0.000 2.516 27 E HA -0.175 4.009 4.350 -0.277 0.000 0.199 27 E C -0.667 175.727 176.600 -0.343 0.000 1.069 27 E CA 1.033 57.277 56.400 -0.260 0.000 0.876 27 E CB 0.046 29.758 29.700 0.021 0.000 0.843 27 E HN -0.209 7.849 8.360 -0.315 0.113 0.530 28 K N -5.367 114.814 120.400 -0.364 0.000 2.564 28 K HA 0.248 4.396 4.320 -0.288 0.000 0.201 28 K C -0.533 175.895 176.600 -0.287 0.000 1.086 28 K CA 0.416 56.529 56.287 -0.289 0.000 1.062 28 K CB -0.182 32.193 32.500 -0.208 0.000 0.849 28 K HN -0.467 7.340 8.250 -0.424 0.188 0.529 29 V N -1.078 118.597 119.914 -0.399 0.000 2.948 29 V HA 0.026 4.011 4.120 -0.225 0.000 0.234 29 V C 1.179 177.150 176.094 -0.205 0.000 1.205 29 V CA 1.997 64.079 62.300 -0.364 0.000 1.234 29 V CB 1.791 33.277 31.823 -0.562 0.000 1.020 29 V HN -0.429 7.446 8.190 -0.525 0.000 0.491 30 F N 0.105 119.946 119.950 -0.183 0.000 2.269 30 F HA -0.371 4.230 4.527 0.123 0.000 0.301 30 F C 1.619 177.490 175.800 0.118 0.000 1.082 30 F CA 2.916 60.920 58.000 0.007 0.000 1.360 30 F CB -1.345 37.648 39.000 -0.012 0.000 1.041 30 F HN -0.435 7.416 8.300 -0.748 0.000 0.512 31 K N -3.023 117.345 120.400 -0.052 0.000 2.152 31 K HA -0.352 3.979 4.320 0.018 0.000 0.206 31 K C 2.657 179.331 176.600 0.124 0.000 1.048 31 K CA 2.717 58.958 56.287 -0.076 0.000 0.933 31 K CB -1.233 31.095 32.500 -0.286 0.000 0.721 31 K HN 0.306 8.385 8.250 -0.237 0.028 0.447 32 Q N -0.740 119.127 119.800 0.110 0.000 2.061 32 Q HA -0.146 4.243 4.340 0.083 0.000 0.195 32 Q C 2.187 178.292 176.000 0.174 0.000 0.967 32 Q CA 2.434 58.305 55.803 0.114 0.000 0.829 32 Q CB -0.180 28.601 28.738 0.071 0.000 0.900 32 Q HN -0.366 7.805 8.270 0.078 0.145 0.450 33 Y N 1.914 122.298 120.300 0.140 0.000 2.165 33 Y HA -0.371 4.369 4.550 0.109 -0.124 0.286 33 Y C 1.562 177.559 175.900 0.161 0.000 1.155 33 Y CA 3.064 61.255 58.100 0.152 0.000 1.164 33 Y CB 0.106 38.688 38.460 0.203 0.000 0.978 33 Y HN -0.787 7.717 8.280 0.374 0.000 0.513 34 A N -2.452 120.584 122.820 0.361 0.000 1.883 34 A HA -0.443 3.978 4.320 0.167 0.000 0.217 34 A C 1.985 179.633 177.584 0.106 0.000 1.186 34 A CA 3.327 55.519 52.037 0.259 0.000 0.624 34 A CB -0.919 18.376 19.000 0.492 0.000 0.822 34 A HN 0.652 9.128 8.150 0.543 0.000 0.444 35 N N -2.969 115.821 118.700 0.150 0.000 2.381 35 N HA -0.249 4.549 4.740 0.096 0.000 0.182 35 N C 1.933 177.451 175.510 0.013 0.000 1.025 35 N CA 2.984 56.089 53.050 0.092 0.000 0.888 35 N CB -0.209 38.348 38.487 0.116 0.000 0.965 35 N HN -0.536 7.981 8.380 0.228 0.000 0.438 36 D N -0.018 120.350 120.400 -0.055 0.000 2.234 36 D HA -0.073 4.535 4.640 -0.053 0.000 0.205 36 D C 1.171 177.371 176.300 -0.167 0.000 0.962 36 D CA 2.394 56.327 54.000 -0.112 0.000 0.855 36 D CB -0.233 40.474 40.800 -0.154 0.000 0.951 36 D HN -0.136 8.067 8.370 -0.049 0.138 0.500 37 N N -2.640 115.915 118.700 -0.242 0.000 2.207 37 N HA -0.079 4.554 4.740 -0.179 0.000 0.182 37 N C 1.212 176.632 175.510 -0.150 0.000 1.020 37 N CA 1.489 54.418 53.050 -0.202 0.000 0.858 37 N CB 1.617 39.968 38.487 -0.225 0.000 0.991 37 N HN -0.480 7.647 8.380 -0.263 0.096 0.427 38 G N -2.075 106.653 108.800 -0.120 0.000 2.273 38 G HA2 -0.300 3.820 3.960 0.039 0.000 0.162 38 G HA3 -0.300 3.573 3.960 -0.146 0.000 0.162 38 G C -1.257 173.597 174.900 -0.077 0.000 1.006 38 G CA -0.303 44.753 45.100 -0.073 0.000 0.704 38 G HN 0.109 8.233 8.290 -0.095 0.108 0.487 39 V N -0.127 119.726 119.914 -0.100 0.000 2.811 39 V HA -0.165 3.917 4.120 -0.063 0.000 0.302 39 V C -2.011 174.093 176.094 0.017 0.000 1.063 39 V CA 0.593 62.855 62.300 -0.064 0.000 1.088 39 V CB 0.650 32.410 31.823 -0.105 0.000 0.982 39 V HN -0.667 7.459 8.190 -0.106 0.000 0.485 40 D N 4.285 124.690 120.400 0.007 0.000 3.671 40 D HA 0.109 4.761 4.640 0.020 0.000 0.291 40 D C -0.544 175.740 176.300 -0.026 0.000 1.373 40 D CA -0.385 53.656 54.000 0.069 0.000 0.753 40 D CB 0.377 41.312 40.800 0.225 0.000 1.338 40 D HN 0.084 8.439 8.370 -0.026 0.000 0.690 41 G N -0.744 107.928 108.800 -0.213 0.000 2.975 41 G HA2 0.228 4.142 3.960 -0.078 0.000 0.159 41 G HA3 0.228 4.191 3.960 -0.172 -0.106 0.159 41 G C -1.573 173.168 174.900 -0.265 0.000 1.525 41 G CA -0.758 44.232 45.100 -0.183 0.000 1.075 41 G HN -0.307 7.794 8.290 -0.315 0.000 0.574 42 E N 1.653 121.731 120.200 -0.204 0.000 1.939 42 E HA -0.189 4.146 4.350 -0.025 0.000 0.259 42 E C 0.029 176.544 176.600 -0.142 0.000 1.259 42 E CA -0.800 55.533 56.400 -0.111 0.000 0.971 42 E CB -1.008 28.655 29.700 -0.062 0.000 1.055 42 E HN -0.099 8.061 8.360 -0.173 0.097 0.420 43 W N 6.845 128.184 121.300 0.066 0.000 2.591 43 W HA -0.022 4.882 4.660 0.138 -0.161 0.330 43 W C 0.299 176.848 176.519 0.050 0.000 1.435 43 W CA 0.211 57.616 57.345 0.101 0.000 1.350 43 W CB 0.073 29.610 29.460 0.129 0.000 1.434 43 W HN 0.032 8.318 8.180 0.177 0.000 0.553 44 T N 3.712 118.401 114.554 0.225 0.000 2.916 44 T HA 0.314 4.703 4.350 0.065 0.000 0.292 44 T C -2.228 172.452 174.700 -0.033 0.000 1.064 44 T CA -1.745 60.400 62.100 0.076 0.000 1.011 44 T CB 2.519 71.405 68.868 0.029 0.000 1.152 44 T HN 0.708 8.991 8.240 0.237 0.099 0.510 45 Y N 0.781 120.913 120.300 -0.280 0.000 2.544 45 Y HA 0.173 4.583 4.550 -0.454 -0.132 0.342 45 Y C -2.272 173.525 175.900 -0.171 0.000 1.062 45 Y CA -0.963 56.889 58.100 -0.413 0.000 1.023 45 Y CB 4.339 42.395 38.460 -0.673 0.000 1.308 45 Y HN 0.076 8.367 8.280 0.018 0.000 0.457 46 D N 4.536 124.707 120.400 -0.380 0.000 2.344 46 D HA 0.160 4.653 4.640 -0.245 0.000 0.239 46 D C -1.043 174.862 176.300 -0.659 0.000 1.064 46 D CA -1.340 52.437 54.000 -0.372 0.000 0.829 46 D CB 2.376 43.064 40.800 -0.186 0.000 1.129 46 D HN -0.140 8.000 8.370 -0.383 0.000 0.506 47 D N 5.398 125.527 120.400 -0.450 0.000 2.349 47 D HA -0.023 4.251 4.640 -0.609 0.000 0.224 47 D C 0.055 176.241 176.300 -0.189 0.000 1.029 47 D CA 1.561 55.342 54.000 -0.365 0.000 0.879 47 D CB 0.467 41.172 40.800 -0.159 0.000 0.906 47 D HN 0.499 8.698 8.370 -0.284 0.000 0.528 48 A N -1.287 121.438 122.820 -0.159 0.000 2.127 48 A HA 0.240 4.523 4.320 -0.061 0.000 0.204 48 A C 1.068 178.610 177.584 -0.071 0.000 1.243 48 A CA 2.047 54.033 52.037 -0.086 0.000 0.887 48 A CB 0.936 19.897 19.000 -0.066 0.000 0.933 48 A HN 0.155 8.480 8.150 -0.191 -0.290 0.479 49 T N -2.047 112.454 114.554 -0.089 0.000 3.044 49 T HA 0.149 4.479 4.350 -0.033 0.000 0.260 49 T C -0.582 174.106 174.700 -0.021 0.000 1.019 49 T CA -1.080 60.992 62.100 -0.048 0.000 0.921 49 T CB 0.563 69.410 68.868 -0.034 0.000 1.053 49 T HN -0.250 8.265 8.240 -0.130 -0.353 0.533 50 K N -1.861 118.492 120.400 -0.078 0.000 3.077 50 K HA -0.421 3.852 4.320 -0.250 -0.103 0.264 50 K C -1.806 175.024 176.600 0.384 0.000 1.008 50 K CA 1.194 57.535 56.287 0.091 0.000 0.740 50 K CB -3.486 29.157 32.500 0.238 0.000 1.273 50 K HN -0.329 7.804 8.250 -0.194 0.000 0.477 51 T N 0.126 114.800 114.554 0.199 0.000 2.833 51 T HA 0.343 5.081 4.350 0.416 -0.138 0.297 51 T C -0.418 174.512 174.700 0.383 0.000 1.015 51 T CA -0.215 62.066 62.100 0.302 0.000 0.963 51 T CB 1.051 69.990 68.868 0.118 0.000 0.955 51 T HN -0.786 7.406 8.240 -0.066 0.009 0.449 52 F N 8.220 128.363 119.950 0.322 0.000 2.485 52 F HA 0.171 5.116 4.527 0.415 -0.169 0.327 52 F C 0.683 176.518 175.800 0.059 0.000 1.203 52 F CA 0.928 59.084 58.000 0.261 0.000 1.295 52 F CB 1.145 40.270 39.000 0.207 0.000 1.191 52 F HN 1.031 9.704 8.300 0.793 0.102 0.588 53 T N 0.378 115.057 114.554 0.209 0.000 2.868 53 T HA 0.468 5.050 4.350 -0.022 -0.245 0.306 53 T C -1.880 172.749 174.700 -0.118 0.000 1.224 53 T CA -0.191 61.919 62.100 0.018 0.000 1.012 53 T CB 3.813 72.674 68.868 -0.011 0.000 1.221 53 T HN 0.341 8.654 8.240 0.278 0.094 0.499 54 V N 4.488 124.219 119.914 -0.305 0.000 2.666 54 V HA 0.359 4.261 4.120 -0.586 -0.134 0.261 54 V C -1.912 173.970 176.094 -0.353 0.000 0.892 54 V CA -2.156 59.788 62.300 -0.594 0.000 0.937 54 V CB 1.697 32.730 31.823 -1.316 0.000 1.063 54 V HN 0.907 8.965 8.190 -0.220 0.000 0.494 55 T N 8.508 122.928 114.554 -0.224 0.000 2.761 55 T HA -0.105 4.344 4.350 -0.118 -0.170 0.287 55 T C -0.065 174.556 174.700 -0.131 0.000 0.931 55 T CA 1.091 63.108 62.100 -0.139 0.000 1.164 55 T CB -0.945 67.865 68.868 -0.096 0.000 0.876 55 T HN -0.099 8.020 8.240 -0.201 0.000 0.534 56 E N 7.591 127.734 120.200 -0.095 0.000 2.437 56 E HA -0.269 4.030 4.350 -0.086 0.000 0.263 56 E C 0.230 176.814 176.600 -0.028 0.000 1.030 56 E CA 1.197 57.565 56.400 -0.052 0.000 0.934 56 E CB 0.834 30.541 29.700 0.011 0.000 0.943 56 E HN 0.239 8.429 8.360 -0.082 0.121 0.444 57 G N 3.984 112.770 108.800 -0.023 0.000 5.648 57 G HA2 0.072 4.018 3.960 -0.023 0.000 0.192 57 G HA3 0.072 3.995 3.960 -0.062 0.000 0.192 57 G C -1.211 173.648 174.900 -0.068 0.000 0.694 57 G CA 0.080 45.155 45.100 -0.041 0.000 0.654 57 G HN 0.254 8.531 8.290 -0.021 0.000 0.324 58 S N 0.284 115.972 115.700 -0.019 0.000 2.615 58 S HA 0.198 4.620 4.470 -0.080 0.000 0.277 58 S C -0.215 174.487 174.600 0.171 0.000 1.068 58 S CA 0.062 58.276 58.200 0.022 0.000 1.315 58 S CB 1.731 64.980 63.200 0.083 0.000 1.193 58 S HN 0.232 8.904 8.310 0.034 -0.341 0.656 59 H N 3.077 122.136 119.070 -0.017 0.000 2.533 59 H HA 0.073 4.614 4.556 -0.025 0.000 0.271 59 H C -0.275 174.925 175.328 -0.212 0.000 1.000 59 H CA 1.182 57.150 56.048 -0.134 0.000 1.149 59 H CB 0.139 29.742 29.762 -0.265 0.000 1.375 59 H HN -0.030 8.753 8.280 0.147 -0.415 0.582 60 H N -3.431 115.551 119.070 -0.146 0.000 2.791 60 H HA -0.377 4.185 4.556 0.010 0.000 0.302 60 H C -1.525 173.810 175.328 0.012 0.000 1.198 60 H CA 1.289 57.291 56.048 -0.076 0.000 1.145 60 H CB -2.499 27.201 29.762 -0.103 0.000 1.385 60 H HN 0.401 8.546 8.280 -0.067 0.094 0.409 61 H N -3.255 115.908 119.070 0.155 0.000 2.856 61 H HA 0.347 4.995 4.556 0.153 0.000 0.355 61 H C -2.192 173.267 175.328 0.217 0.000 1.079 61 H CA -1.875 54.273 56.048 0.166 0.000 1.240 61 H CB 1.270 31.125 29.762 0.155 0.000 1.701 61 H HN -0.238 8.143 8.280 0.210 0.025 0.527 62 H N 2.645 121.856 119.070 0.234 0.000 3.094 62 H HA 0.129 4.730 4.556 0.076 0.000 0.346 62 H C -2.165 173.283 175.328 0.201 0.000 1.238 62 H CA 0.541 56.680 56.048 0.153 0.000 1.209 62 H CB 2.562 32.408 29.762 0.139 0.000 1.911 62 H HN 0.008 8.483 8.280 0.325 0.000 0.540 63 H N 1.799 120.499 119.070 -0.617 0.000 3.042 63 H HA 0.437 4.877 4.556 -0.193 0.000 0.346 63 H C -2.490 172.584 175.328 -0.424 0.000 1.294 63 H CA -0.663 55.144 56.048 -0.402 0.000 1.141 63 H CB 1.986 31.600 29.762 -0.247 0.000 1.872 63 H HN 0.194 7.723 8.280 -1.252 0.000 0.541 64 H N -0.549 118.348 119.070 -0.289 0.000 2.950 64 H HA 0.161 4.562 4.556 -0.259 0.000 0.272 64 H C 0.070 175.287 175.328 -0.185 0.000 1.495 64 H CA -1.187 54.744 56.048 -0.195 0.000 1.183 64 H CB 2.349 32.091 29.762 -0.033 0.000 1.867 64 H HN 0.241 8.190 8.280 -0.552 0.000 0.597 65 M N 0.531 120.208 119.600 0.127 0.000 3.760 65 M HA 0.106 4.564 4.480 -0.036 0.000 0.176 65 M C -1.186 175.162 176.300 0.080 0.000 1.614 65 M CA 0.954 56.289 55.300 0.058 0.000 1.750 65 M CB -2.574 30.082 32.600 0.094 0.000 1.202 65 M HN 0.263 8.714 8.290 0.269 0.000 0.518 66 H N -0.045 119.001 119.070 -0.041 0.000 2.797 66 H HA 0.340 4.898 4.556 0.004 0.000 0.372 66 H C -1.469 173.825 175.328 -0.058 0.000 1.168 66 H CA -0.657 55.356 56.048 -0.057 0.000 1.163 66 H CB 2.097 31.775 29.762 -0.140 0.000 1.778 66 H HN -0.113 7.716 8.280 -0.628 0.075 0.551 67 R N -0.344 120.241 120.500 0.142 0.000 5.238 67 R HA 0.019 4.451 4.340 0.152 0.000 0.061 67 R C -0.712 175.634 176.300 0.076 0.000 0.721 67 R CA 1.094 57.251 56.100 0.096 0.000 1.410 67 R CB 1.227 31.536 30.300 0.014 0.000 1.353 67 R HN 0.286 8.648 8.270 0.153 0.000 0.401 68 D N 1.298 121.726 120.400 0.048 0.000 2.663 68 D HA 0.075 4.730 4.640 0.025 0.000 0.243 68 D C -0.424 175.893 176.300 0.030 0.000 1.218 68 D CA 1.512 55.531 54.000 0.030 0.000 0.846 68 D CB -0.706 40.105 40.800 0.019 0.000 1.014 68 D HN 0.169 8.564 8.370 0.041 0.000 0.476 69 S N -1.188 114.534 115.700 0.036 0.000 2.924 69 S HA 0.068 4.545 4.470 0.012 0.000 0.244 69 S C -1.039 173.559 174.600 -0.004 0.000 0.842 69 S CA 0.334 58.546 58.200 0.020 0.000 1.086 69 S CB 0.308 63.528 63.200 0.034 0.000 1.295 69 S HN -0.330 7.897 8.310 0.050 0.113 0.500 70 C N 2.188 121.486 119.300 -0.004 0.000 2.531 70 C HA 0.495 4.913 4.460 -0.069 0.000 0.369 70 C C -1.109 173.873 174.990 -0.014 0.000 1.258 70 C CA -2.654 56.347 59.018 -0.028 0.000 1.876 70 C CB 0.929 28.666 27.740 -0.005 0.000 2.256 70 C HN 0.247 8.860 8.230 0.010 -0.377 0.510 71 P HA -0.140 4.285 4.420 0.009 0.000 0.223 71 P C 0.333 177.639 177.300 0.009 0.000 1.140 71 P CA 2.056 65.157 63.100 0.002 0.000 0.783 71 P CB 0.191 31.892 31.700 0.002 0.000 0.759 72 L N -5.018 116.208 121.223 0.005 0.000 2.240 72 L HA -0.183 4.158 4.340 0.002 0.000 0.211 72 L C 1.198 178.070 176.870 0.003 0.000 1.106 72 L CA 2.100 56.942 54.840 0.003 0.000 0.793 72 L CB -0.607 41.453 42.059 0.002 0.000 0.927 72 L HN -0.230 7.935 8.230 0.004 0.067 0.446 73 D N -1.295 119.109 120.400 0.007 0.000 2.349 73 D HA -0.003 4.638 4.640 0.002 0.000 0.224 73 D C 1.937 178.248 176.300 0.018 0.000 1.029 73 D CA 2.253 56.258 54.000 0.008 0.000 0.879 73 D CB -0.124 40.681 40.800 0.008 0.000 0.906 73 D HN 0.208 8.471 8.370 0.006 0.111 0.528 74 C N -0.287 119.031 119.300 0.031 0.000 2.503 74 C HA -0.239 4.257 4.460 0.060 0.000 0.285 74 C C -0.791 174.251 174.990 0.086 0.000 1.473 74 C CA 0.659 59.718 59.018 0.068 0.000 1.708 74 C CB -1.099 26.699 27.740 0.097 0.000 1.638 74 C HN -0.037 8.142 8.230 0.026 0.067 0.585 75 K N 0.458 120.883 120.400 0.041 0.000 2.270 75 K HA 0.177 4.667 4.320 0.019 -0.158 0.276 75 K C -0.523 176.118 176.600 0.067 0.000 1.023 75 K CA 0.837 57.141 56.287 0.028 0.000 0.955 75 K CB 0.743 33.231 32.500 -0.021 0.000 0.975 75 K HN -0.680 7.480 8.250 0.024 0.104 0.471 76 V N 1.989 121.956 119.914 0.087 0.000 3.078 76 V HA 0.422 4.803 4.120 0.159 -0.165 0.311 76 V C -2.031 174.226 176.094 0.272 0.000 1.138 76 V CA -1.208 61.175 62.300 0.137 0.000 1.007 76 V CB 4.488 36.355 31.823 0.073 0.000 1.045 76 V HN 0.902 9.019 8.190 0.049 0.103 0.432 77 Y N 4.401 124.792 120.300 0.153 0.000 2.446 77 Y HA 0.507 5.182 4.550 0.209 0.000 0.345 77 Y C -2.392 173.561 175.900 0.089 0.000 0.984 77 Y CA -2.739 55.461 58.100 0.165 0.000 1.058 77 Y CB 4.087 42.682 38.460 0.226 0.000 1.220 77 Y HN 0.985 9.346 8.280 0.303 0.100 0.455 78 V N 6.181 125.814 119.914 -0.469 0.000 2.733 78 V HA 0.875 4.849 4.120 -0.539 -0.177 0.306 78 V C -2.814 172.891 176.094 -0.649 0.000 1.084 78 V CA -2.678 59.329 62.300 -0.489 0.000 0.905 78 V CB 3.397 35.234 31.823 0.024 0.000 1.010 78 V HN 0.215 8.191 8.190 -0.357 0.000 0.424 79 G N 3.626 112.117 108.800 -0.515 0.000 2.682 79 G HA2 0.599 4.664 3.960 -0.025 0.000 0.290 79 G HA3 0.599 4.566 3.960 0.012 0.000 0.290 79 G C -2.337 172.534 174.900 -0.048 0.000 1.425 79 G CA -0.550 44.467 45.100 -0.138 0.000 0.807 79 G HN 0.935 8.922 8.290 -0.504 0.000 0.482 80 N N -2.353 116.374 118.700 0.044 0.000 2.714 80 N HA -0.432 4.335 4.740 0.044 0.000 0.253 80 N C -1.251 174.259 175.510 -0.001 0.000 1.024 80 N CA 1.070 54.136 53.050 0.027 0.000 0.726 80 N CB -0.965 37.535 38.487 0.022 0.000 0.908 80 N HN 0.098 8.548 8.380 0.117 0.000 0.542 81 L N -1.767 119.457 121.223 0.001 0.000 2.408 81 L HA 0.089 4.409 4.340 -0.034 0.000 0.215 81 L C -1.250 175.612 176.870 -0.014 0.000 1.081 81 L CA 0.136 54.964 54.840 -0.020 0.000 0.840 81 L CB 1.760 43.802 42.059 -0.028 0.000 1.002 81 L HN -0.196 7.941 8.230 0.026 0.108 0.468 82 G N -4.349 104.452 108.800 0.002 0.000 2.539 82 G HA2 -0.315 3.647 3.960 0.003 0.000 0.686 82 G HA3 -0.315 3.640 3.960 -0.009 0.000 0.686 82 G C -1.990 172.913 174.900 0.005 0.000 1.258 82 G CA -0.879 44.221 45.100 -0.000 0.000 0.846 82 G HN -0.932 7.368 8.290 0.016 0.000 0.647 83 N N 1.362 120.064 118.700 0.004 0.000 2.410 83 N HA -0.082 4.869 4.740 0.015 -0.202 0.281 83 N C -0.743 174.765 175.510 -0.003 0.000 1.241 83 N CA 0.823 53.876 53.050 0.005 0.000 0.998 83 N CB 0.081 38.569 38.487 0.003 0.000 1.376 83 N HN 0.284 8.665 8.380 0.001 0.000 0.490 84 N N 4.256 122.954 118.700 -0.004 0.000 2.455 84 N HA 0.079 4.808 4.740 -0.018 0.000 0.285 84 N C -1.380 174.118 175.510 -0.021 0.000 1.080 84 N CA -0.171 52.869 53.050 -0.016 0.000 0.932 84 N CB 2.504 40.978 38.487 -0.021 0.000 1.610 84 N HN 0.255 8.640 8.380 0.007 0.000 0.493 85 G N 2.201 110.980 108.800 -0.035 0.000 4.683 85 G HA2 0.157 4.072 3.960 -0.075 0.000 0.273 85 G HA3 0.157 4.075 3.960 -0.069 0.000 0.273 85 G C -1.377 173.480 174.900 -0.072 0.000 1.065 85 G CA -0.455 44.606 45.100 -0.064 0.000 0.837 85 G HN 0.262 8.533 8.290 -0.032 0.000 0.526 86 N N 0.337 119.006 118.700 -0.052 0.000 2.184 86 N HA 0.209 4.919 4.740 -0.050 0.000 0.206 86 N C 1.389 176.878 175.510 -0.035 0.000 1.151 86 N CA -0.504 52.520 53.050 -0.043 0.000 0.878 86 N CB 1.181 39.649 38.487 -0.032 0.000 1.014 86 N HN -0.103 8.586 8.380 -0.042 -0.334 0.512 87 K N -2.727 117.654 120.400 -0.032 0.000 3.540 87 K HA -0.564 3.762 4.320 0.009 0.000 0.286 87 K C 0.085 176.692 176.600 0.013 0.000 0.967 87 K CA 2.942 59.228 56.287 -0.002 0.000 1.143 87 K CB -2.619 29.883 32.500 0.003 0.000 1.508 87 K HN 0.387 8.543 8.250 -0.044 0.068 0.425 88 T N 0.646 115.199 114.554 -0.001 0.000 2.665 88 T HA -0.483 3.873 4.350 0.011 0.000 0.268 88 T C 1.378 176.076 174.700 -0.004 0.000 1.035 88 T CA 4.305 66.405 62.100 0.001 0.000 1.151 88 T CB -0.099 68.764 68.868 -0.008 0.000 0.862 88 T HN -0.051 8.060 8.240 -0.010 0.123 0.438 89 E N 1.133 121.321 120.200 -0.021 0.000 2.017 89 E HA -0.224 4.100 4.350 -0.045 0.000 0.193 89 E C 1.787 178.351 176.600 -0.060 0.000 0.997 89 E CA 3.576 59.950 56.400 -0.043 0.000 0.804 89 E CB -0.553 29.116 29.700 -0.053 0.000 0.757 89 E HN 0.081 8.427 8.360 -0.022 0.000 0.448 90 L N -3.714 117.472 121.223 -0.062 0.000 2.131 90 L HA -0.116 4.054 4.340 -0.284 0.000 0.210 90 L C 1.899 178.768 176.870 -0.002 0.000 1.092 90 L CA 2.493 57.247 54.840 -0.143 0.000 0.759 90 L CB -1.100 40.910 42.059 -0.082 0.000 0.903 90 L HN -0.430 7.778 8.230 -0.038 0.000 0.435 91 E N 1.107 121.378 120.200 0.119 0.000 2.051 91 E HA -0.478 4.044 4.350 0.287 0.000 0.192 91 E C 1.847 178.531 176.600 0.140 0.000 0.991 91 E CA 3.719 60.221 56.400 0.170 0.000 0.799 91 E CB 0.125 29.880 29.700 0.091 0.000 0.748 91 E HN 0.521 8.916 8.360 0.074 0.009 0.449 92 R N -1.235 119.309 120.500 0.074 0.000 2.115 92 R HA -0.220 4.184 4.340 0.107 0.000 0.230 92 R C 2.312 178.667 176.300 0.092 0.000 1.111 92 R CA 2.225 58.370 56.100 0.075 0.000 0.976 92 R CB -1.206 29.111 30.300 0.027 0.000 0.870 92 R HN -0.111 8.184 8.270 0.041 0.000 0.445 93 A N -0.023 122.809 122.820 0.020 0.000 1.877 93 A HA -0.307 3.985 4.320 -0.047 0.000 0.216 93 A C 1.762 179.507 177.584 0.268 0.000 1.186 93 A CA 2.891 54.930 52.037 0.004 0.000 0.620 93 A CB -0.496 18.404 19.000 -0.166 0.000 0.822 93 A HN 0.103 8.167 8.150 -0.026 0.071 0.443 94 F N -1.276 118.895 119.950 0.369 0.000 2.031 94 F HA -0.356 4.720 4.527 0.916 0.000 0.295 94 F C 2.683 178.843 175.800 0.601 0.000 1.133 94 F CA 2.501 60.838 58.000 0.561 0.000 1.188 94 F CB -0.570 38.497 39.000 0.111 0.000 0.974 94 F HN 0.283 8.530 8.300 0.096 0.110 0.473 95 G N -3.146 105.945 108.800 0.486 0.000 2.479 95 G HA2 -0.433 4.023 3.960 0.429 0.000 0.220 95 G HA3 -0.433 3.662 3.960 0.226 0.000 0.220 95 G C 0.699 175.771 174.900 0.287 0.000 1.115 95 G CA 1.615 46.929 45.100 0.356 0.000 0.757 95 G HN 0.039 8.548 8.290 0.365 0.000 0.560 96 Y N 1.966 122.332 120.300 0.109 0.000 2.097 96 Y HA -0.450 4.074 4.550 -0.043 0.000 0.282 96 Y C 1.941 177.783 175.900 -0.098 0.000 1.152 96 Y CA 3.108 61.166 58.100 -0.071 0.000 1.136 96 Y CB -0.046 38.261 38.460 -0.254 0.000 0.975 96 Y HN -0.429 8.040 8.280 0.355 0.024 0.498 97 Y N -3.322 116.912 120.300 -0.110 0.000 2.224 97 Y HA -0.325 3.926 4.550 -0.499 0.000 0.289 97 Y C 0.101 175.927 175.900 -0.124 0.000 1.146 97 Y CA 2.381 60.350 58.100 -0.218 0.000 1.182 97 Y CB 0.571 39.011 38.460 -0.032 0.000 0.983 97 Y HN -0.813 7.544 8.280 0.129 0.000 0.524 98 G N -5.593 103.338 108.800 0.219 0.000 2.355 98 G HA2 0.129 4.140 3.960 0.085 0.000 0.296 98 G HA3 0.129 4.380 3.960 0.099 -0.233 0.296 98 G C -3.234 171.876 174.900 0.350 0.000 1.507 98 G CA -0.549 44.655 45.100 0.173 0.000 0.823 98 G HN -0.779 7.773 8.290 0.437 0.000 0.569 99 P HA -0.006 4.527 4.420 0.189 0.000 0.261 99 P C -0.735 176.738 177.300 0.287 0.000 1.183 99 P CA 0.288 63.518 63.100 0.217 0.000 0.761 99 P CB 0.365 32.139 31.700 0.123 0.000 0.785 100 L N 4.010 125.297 121.223 0.106 0.000 2.474 100 L HA -0.219 3.899 4.340 -0.370 0.000 0.259 100 L C 0.490 177.335 176.870 -0.042 0.000 1.232 100 L CA 1.206 55.956 54.840 -0.150 0.000 0.821 100 L CB 0.602 42.507 42.059 -0.257 0.000 1.108 100 L HN 0.199 8.484 8.230 0.090 0.000 0.495 101 R N -0.123 120.325 120.500 -0.087 0.000 2.350 101 R HA 0.096 4.430 4.340 -0.010 0.000 0.199 101 R C -0.441 175.830 176.300 -0.048 0.000 0.876 101 R CA 0.054 56.133 56.100 -0.035 0.000 1.062 101 R CB 2.878 33.175 30.300 -0.005 0.000 1.263 101 R HN 0.783 8.841 8.270 -0.192 0.097 0.641 102 S N -2.354 113.293 115.700 -0.089 0.000 2.570 102 S HA 0.121 4.576 4.470 -0.025 0.000 0.270 102 S C -2.924 171.627 174.600 -0.082 0.000 1.149 102 S CA -0.572 57.596 58.200 -0.053 0.000 0.837 102 S CB 1.335 64.523 63.200 -0.020 0.000 1.124 102 S HN 0.015 8.133 8.310 -0.152 0.101 0.465 103 V N 2.310 122.225 119.914 0.002 0.000 2.888 103 V HA 0.328 4.573 4.120 0.010 -0.118 0.309 103 V C -1.778 174.431 176.094 0.193 0.000 1.114 103 V CA -0.996 61.333 62.300 0.048 0.000 0.940 103 V CB 3.618 35.461 31.823 0.032 0.000 1.021 103 V HN 0.250 8.464 8.190 0.040 0.000 0.426 104 W N 7.681 128.990 121.300 0.014 0.000 3.032 104 W HA 0.366 5.047 4.660 0.035 0.000 0.335 104 W C -2.655 173.877 176.519 0.020 0.000 1.154 104 W CA -0.328 57.044 57.345 0.045 0.000 1.204 104 W CB 3.107 32.628 29.460 0.102 0.000 1.416 104 W HN 0.950 9.212 8.180 0.298 0.097 0.521 105 V N 1.073 120.780 119.914 -0.346 0.000 3.049 105 V HA 0.289 4.311 4.120 -0.164 0.000 0.309 105 V C -2.193 173.268 176.094 -1.055 0.000 1.148 105 V CA -3.100 58.944 62.300 -0.427 0.000 0.990 105 V CB 3.908 35.603 31.823 -0.213 0.000 1.039 105 V HN -0.265 7.480 8.190 -0.741 0.000 0.430 106 A N 2.490 124.902 122.820 -0.680 0.000 2.275 106 A HA 0.300 3.881 4.320 -1.233 0.000 0.282 106 A C -0.618 176.793 177.584 -0.289 0.000 1.275 106 A CA -0.193 51.500 52.037 -0.573 0.000 0.842 106 A CB 1.265 20.360 19.000 0.157 0.000 1.280 106 A HN 0.114 8.088 8.150 -0.292 0.000 0.508 107 R N -2.987 117.446 120.500 -0.112 0.000 2.344 107 R HA -0.017 4.260 4.340 -0.105 0.000 0.209 107 R C -0.717 175.574 176.300 -0.015 0.000 0.886 107 R CA 0.322 56.383 56.100 -0.066 0.000 1.040 107 R CB 0.638 30.919 30.300 -0.030 0.000 1.114 107 R HN 0.228 8.487 8.270 -0.017 0.000 0.547 108 N N 1.002 119.713 118.700 0.019 0.000 2.479 108 N HA 0.301 5.049 4.740 0.012 0.000 0.261 108 N C -2.106 173.420 175.510 0.027 0.000 0.979 108 N CA -2.411 50.653 53.050 0.023 0.000 0.930 108 N CB 0.633 39.140 38.487 0.033 0.000 1.172 108 N HN -0.511 7.895 8.380 0.044 0.000 0.499 109 P HA -0.093 4.331 4.420 0.007 0.000 0.018 109 P C -2.485 174.834 177.300 0.033 0.000 0.546 109 P CA -0.133 62.976 63.100 0.015 0.000 1.029 109 P CB -0.956 30.750 31.700 0.010 0.000 1.889 110 P HA 0.025 4.525 4.420 0.134 0.000 0.276 110 P C -0.671 176.679 177.300 0.083 0.000 1.244 110 P CA -0.727 62.434 63.100 0.101 0.000 0.801 110 P CB 1.370 33.139 31.700 0.115 0.000 1.006 111 G N -2.021 106.860 108.800 0.134 0.000 5.084 111 G HA2 0.173 4.288 3.960 0.057 0.000 0.241 111 G HA3 0.173 4.179 3.960 0.075 -0.001 0.241 111 G C -2.512 172.488 174.900 0.167 0.000 0.918 111 G CA 0.281 45.441 45.100 0.100 0.000 0.754 111 G HN 0.402 8.820 8.290 0.213 0.000 0.478 112 F N -0.081 119.863 119.950 -0.010 0.000 2.628 112 F HA 0.894 5.546 4.527 -0.052 -0.156 0.309 112 F C -3.436 172.353 175.800 -0.018 0.000 1.108 112 F CA -1.320 56.675 58.000 -0.008 0.000 0.971 112 F CB 2.829 41.865 39.000 0.061 0.000 1.279 112 F HN -0.619 7.812 8.300 0.219 0.000 0.441 113 A N 2.518 124.796 122.820 -0.903 0.000 2.536 113 A HA 0.763 4.826 4.320 -0.428 0.000 0.293 113 A C -3.086 174.005 177.584 -0.821 0.000 1.119 113 A CA -0.058 51.611 52.037 -0.613 0.000 0.654 113 A CB 3.379 22.281 19.000 -0.163 0.000 1.291 113 A HN 0.830 8.477 8.150 -0.838 0.000 0.439 114 F N -4.675 115.361 119.950 0.143 0.000 2.629 114 F HA 0.677 5.341 4.527 0.074 -0.092 0.316 114 F C -1.649 174.151 175.800 -0.001 0.000 1.081 114 F CA -0.896 57.143 58.000 0.064 0.000 0.954 114 F CB 5.141 44.103 39.000 -0.064 0.000 1.337 114 F HN 0.707 9.041 8.300 0.249 0.115 0.474 115 V N -1.859 118.097 119.914 0.070 0.000 3.178 115 V HA 0.567 4.691 4.120 -0.191 -0.119 0.302 115 V C -2.624 173.363 176.094 -0.178 0.000 1.262 115 V CA -2.109 60.046 62.300 -0.242 0.000 1.030 115 V CB 4.427 35.730 31.823 -0.866 0.000 1.074 115 V HN 0.545 8.841 8.190 0.176 0.000 0.438 116 E N 4.832 124.886 120.200 -0.244 0.000 2.278 116 E HA 0.607 5.141 4.350 -0.026 -0.200 0.272 116 E C -1.737 174.754 176.600 -0.182 0.000 0.890 116 E CA -1.702 54.625 56.400 -0.121 0.000 0.770 116 E CB 3.956 33.617 29.700 -0.066 0.000 1.212 116 E HN 0.502 8.658 8.360 -0.340 0.000 0.415 117 F N 4.094 124.000 119.950 -0.073 0.000 2.410 117 F HA 0.049 4.562 4.527 -0.022 0.000 0.324 117 F C 0.148 175.938 175.800 -0.017 0.000 1.093 117 F CA 0.454 58.433 58.000 -0.035 0.000 1.028 117 F CB 1.697 40.680 39.000 -0.027 0.000 1.309 117 F HN 0.612 8.970 8.300 0.270 0.104 0.499 118 E N 0.147 120.487 120.200 0.234 0.000 2.065 118 E HA -0.044 4.357 4.350 0.085 0.000 0.191 118 E C 0.208 176.861 176.600 0.088 0.000 0.960 118 E CA 0.582 57.054 56.400 0.120 0.000 0.824 118 E CB 1.116 30.873 29.700 0.096 0.000 0.793 118 E HN 0.007 8.567 8.360 0.332 0.000 0.459 119 D N -0.631 119.819 120.400 0.083 0.000 2.264 119 D HA 0.232 4.881 4.640 0.014 0.000 0.250 119 D C -0.662 175.637 176.300 -0.001 0.000 1.113 119 D CA -3.055 50.960 54.000 0.025 0.000 0.871 119 D CB 1.034 41.838 40.800 0.006 0.000 1.167 119 D HN -0.773 7.826 8.370 0.120 -0.157 0.447 120 P HA -0.214 4.193 4.420 -0.023 0.000 0.222 120 P C 1.076 178.324 177.300 -0.086 0.000 1.147 120 P CA 1.703 64.782 63.100 -0.036 0.000 0.790 120 P CB 0.288 31.975 31.700 -0.021 0.000 0.780 121 R N -2.514 117.937 120.500 -0.082 0.000 2.148 121 R HA -0.289 3.994 4.340 -0.096 0.000 0.223 121 R C 1.145 177.344 176.300 -0.169 0.000 1.088 121 R CA 2.853 58.893 56.100 -0.100 0.000 0.985 121 R CB -0.323 29.939 30.300 -0.063 0.000 0.880 121 R HN 0.073 8.635 8.270 -0.057 -0.327 0.451 122 D N -0.240 120.032 120.400 -0.213 0.000 2.097 122 D HA -0.208 4.274 4.640 -0.264 0.000 0.197 122 D C 1.737 177.502 176.300 -0.892 0.000 0.984 122 D CA 3.337 57.099 54.000 -0.395 0.000 0.826 122 D CB -0.452 40.198 40.800 -0.251 0.000 0.973 122 D HN -0.308 7.817 8.370 -0.148 0.156 0.460 123 A N -0.043 122.244 122.820 -0.889 0.000 1.908 123 A HA -0.410 3.120 4.320 -1.316 0.000 0.218 123 A C 1.629 178.984 177.584 -0.383 0.000 1.181 123 A CA 3.309 54.899 52.037 -0.746 0.000 0.627 123 A CB -0.592 18.288 19.000 -0.200 0.000 0.818 123 A HN -0.569 7.276 8.150 -0.509 0.000 0.445 124 A N -1.734 120.935 122.820 -0.252 0.000 1.877 124 A HA -0.371 3.877 4.320 -0.120 0.000 0.216 124 A C 2.000 179.473 177.584 -0.185 0.000 1.186 124 A CA 3.313 55.254 52.037 -0.161 0.000 0.620 124 A CB -0.755 18.181 19.000 -0.106 0.000 0.822 124 A HN 0.180 8.086 8.150 -0.229 0.106 0.443 125 D N -1.189 119.085 120.400 -0.211 0.000 2.117 125 D HA -0.321 4.241 4.640 -0.131 0.000 0.197 125 D C 2.303 178.371 176.300 -0.387 0.000 0.987 125 D CA 3.151 57.037 54.000 -0.190 0.000 0.829 125 D CB -0.426 40.315 40.800 -0.098 0.000 0.961 125 D HN -0.134 8.105 8.370 -0.218 0.000 0.460 126 A N 0.090 122.591 122.820 -0.533 0.000 1.845 126 A HA -0.363 2.756 4.320 -2.002 0.000 0.215 126 A C 1.707 179.018 177.584 -0.455 0.000 1.195 126 A CA 3.163 54.719 52.037 -0.802 0.000 0.616 126 A CB -0.316 18.532 19.000 -0.254 0.000 0.832 126 A HN -0.182 7.685 8.150 -0.472 0.000 0.443 127 V N -1.895 117.900 119.914 -0.200 0.000 2.324 127 V HA -0.630 3.482 4.120 -0.012 0.000 0.250 127 V C 2.136 178.164 176.094 -0.111 0.000 1.060 127 V CA 4.027 66.277 62.300 -0.084 0.000 1.042 127 V CB -0.180 31.619 31.823 -0.039 0.000 0.650 127 V HN 0.187 8.248 8.190 -0.215 0.000 0.450 128 R N -4.613 115.801 120.500 -0.144 0.000 2.189 128 R HA -0.235 4.069 4.340 -0.061 0.000 0.218 128 R C 0.873 177.119 176.300 -0.089 0.000 1.074 128 R CA 1.404 57.447 56.100 -0.095 0.000 0.991 128 R CB -0.181 30.075 30.300 -0.074 0.000 0.883 128 R HN -0.239 7.915 8.270 -0.178 0.009 0.457 129 E N -3.348 116.753 120.200 -0.166 0.000 2.758 129 E HA 0.222 4.572 4.350 0.000 0.000 0.215 129 E C 0.063 176.641 176.600 -0.036 0.000 0.985 129 E CA -0.928 55.439 56.400 -0.055 0.000 1.102 129 E CB 0.610 30.372 29.700 0.105 0.000 1.042 129 E HN -0.556 7.490 8.360 -0.322 0.121 0.480 130 L N -1.280 119.872 121.223 -0.119 0.000 2.731 130 L HA 0.146 4.499 4.340 0.021 0.000 0.240 130 L C -0.974 175.878 176.870 -0.031 0.000 1.120 130 L CA -0.112 54.698 54.840 -0.051 0.000 0.913 130 L CB 1.178 43.185 42.059 -0.087 0.000 1.213 130 L HN -0.520 7.606 8.230 -0.174 0.000 0.515 131 D N -1.953 118.430 120.400 -0.028 0.000 2.253 131 D HA 0.249 5.061 4.640 -0.025 -0.187 0.249 131 D C 1.443 177.736 176.300 -0.011 0.000 1.049 131 D CA -1.398 52.590 54.000 -0.020 0.000 0.929 131 D CB 1.550 42.341 40.800 -0.015 0.000 1.176 131 D HN -0.878 7.470 8.370 -0.037 0.000 0.437 132 G N 1.623 110.416 108.800 -0.011 0.000 2.233 132 G HA2 -0.469 3.583 3.960 -0.004 0.000 0.270 132 G HA3 -0.469 3.491 3.960 -0.000 0.000 0.270 132 G C -0.622 174.276 174.900 -0.004 0.000 1.011 132 G CA 1.663 46.760 45.100 -0.005 0.000 0.762 132 G HN 0.599 8.788 8.290 -0.017 0.091 0.511 133 R N -2.253 118.242 120.500 -0.007 0.000 3.199 133 R HA 0.206 4.544 4.340 -0.003 0.000 0.158 133 R C -0.793 175.501 176.300 -0.010 0.000 1.302 133 R CA -0.030 56.067 56.100 -0.005 0.000 1.139 133 R CB 2.829 33.129 30.300 0.000 0.000 1.304 133 R HN -0.131 8.085 8.270 -0.012 0.047 0.483 134 T N -2.197 112.347 114.554 -0.016 0.000 3.142 134 T HA 0.074 4.559 4.350 -0.024 -0.149 0.379 134 T C -2.205 172.476 174.700 -0.032 0.000 1.820 134 T CA -0.079 62.008 62.100 -0.023 0.000 1.086 134 T CB 1.703 70.559 68.868 -0.020 0.000 1.723 134 T HN -0.157 8.073 8.240 -0.016 0.000 0.496 135 L N 2.275 123.471 121.223 -0.045 0.000 2.681 135 L HA 0.421 4.727 4.340 -0.057 0.000 0.163 135 L C -0.999 175.833 176.870 -0.064 0.000 1.188 135 L CA 1.450 56.253 54.840 -0.062 0.000 0.944 135 L CB 0.967 42.973 42.059 -0.089 0.000 1.835 135 L HN 0.606 8.812 8.230 -0.041 0.000 0.510 136 C N -1.087 118.177 119.300 -0.060 0.000 2.522 136 C HA 0.045 4.628 4.460 -0.054 -0.156 0.280 136 C C 0.701 175.669 174.990 -0.037 0.000 1.303 136 C CA 0.068 59.056 59.018 -0.050 0.000 1.709 136 C CB 2.273 29.986 27.740 -0.046 0.000 2.071 136 C HN -0.063 8.130 8.230 -0.061 0.000 0.492 137 G N -2.032 106.750 108.800 -0.031 0.000 4.504 137 G HA2 -0.058 3.887 3.960 -0.024 0.000 0.229 137 G HA3 -0.058 3.889 3.960 -0.021 0.000 0.229 137 G C -1.793 173.097 174.900 -0.017 0.000 3.132 137 G CA 0.022 45.108 45.100 -0.023 0.000 0.731 137 G HN -0.133 8.138 8.290 -0.032 0.000 0.253 138 C N -1.083 118.206 119.300 -0.017 0.000 3.959 138 C HA 0.045 4.500 4.460 -0.008 0.000 0.307 138 C C -1.424 173.559 174.990 -0.013 0.000 5.235 138 C CA -1.227 57.785 59.018 -0.011 0.000 1.562 138 C CB 2.591 30.326 27.740 -0.008 0.000 6.067 138 C HN -0.390 7.826 8.230 -0.023 0.000 0.487 139 R N -0.738 119.755 120.500 -0.012 0.000 2.531 139 R HA 0.253 4.587 4.340 -0.010 0.000 0.316 139 R C -0.787 175.502 176.300 -0.018 0.000 0.955 139 R CA -0.863 55.231 56.100 -0.010 0.000 1.120 139 R CB 1.767 32.066 30.300 -0.002 0.000 1.361 139 R HN -0.108 8.157 8.270 -0.009 0.000 0.534 140 V N -3.565 116.331 119.914 -0.030 0.000 5.881 140 V HA -0.551 3.781 4.120 -0.064 -0.250 0.192 140 V C -1.305 174.757 176.094 -0.055 0.000 0.719 140 V CA 0.631 62.901 62.300 -0.050 0.000 0.660 140 V CB -2.110 29.680 31.823 -0.055 0.000 0.675 140 V HN 0.147 8.321 8.190 -0.026 0.000 0.401 141 R N 4.097 124.556 120.500 -0.069 0.000 2.316 141 R HA 0.134 4.451 4.340 -0.037 0.000 0.314 141 R C -1.976 174.225 176.300 -0.164 0.000 1.069 141 R CA -0.263 55.792 56.100 -0.074 0.000 0.959 141 R CB 0.668 30.949 30.300 -0.032 0.000 0.987 141 R HN 0.294 8.519 8.270 -0.075 0.000 0.446 142 V N 5.380 125.240 119.914 -0.091 0.000 2.569 142 V HA 0.517 4.695 4.120 -0.178 -0.165 0.301 142 V C -0.935 175.170 176.094 0.018 0.000 1.044 142 V CA -1.353 60.908 62.300 -0.065 0.000 0.874 142 V CB 2.408 34.239 31.823 0.013 0.000 1.002 142 V HN 0.364 8.531 8.190 -0.039 0.000 0.424 143 E N 4.268 124.517 120.200 0.081 0.000 2.446 143 E HA 0.359 4.769 4.350 0.101 0.000 0.276 143 E C -2.036 174.672 176.600 0.181 0.000 0.969 143 E CA -2.012 54.478 56.400 0.150 0.000 0.800 143 E CB 4.252 34.097 29.700 0.242 0.000 1.341 143 E HN 0.284 8.578 8.360 0.068 0.107 0.460 144 L N -2.198 119.107 121.223 0.136 0.000 2.461 144 L HA 0.236 4.736 4.340 0.123 -0.087 0.272 144 L C -0.347 176.617 176.870 0.157 0.000 1.197 144 L CA 0.227 55.140 54.840 0.121 0.000 0.836 144 L CB 0.368 42.468 42.059 0.068 0.000 1.105 144 L HN 0.152 8.449 8.230 0.111 0.000 0.477 145 S N 1.018 116.798 115.700 0.134 0.000 2.505 145 S HA -0.040 4.525 4.470 0.159 0.000 0.276 145 S C 0.529 175.135 174.600 0.010 0.000 1.274 145 S CA 0.182 58.438 58.200 0.093 0.000 1.053 145 S CB 1.066 64.285 63.200 0.033 0.000 0.919 145 S HN 0.017 8.268 8.310 0.106 0.122 0.490 146 N N 5.788 124.480 118.700 -0.013 0.000 2.521 146 N HA -0.039 4.690 4.740 -0.019 0.000 0.188 146 N C 1.385 176.845 175.510 -0.082 0.000 1.146 146 N CA 0.046 53.074 53.050 -0.036 0.000 0.893 146 N CB -0.423 38.051 38.487 -0.022 0.000 0.975 146 N HN 0.240 8.617 8.380 -0.005 0.000 0.451 147 G N 0.125 108.842 108.800 -0.137 0.000 3.392 147 G HA2 0.007 3.865 3.960 -0.171 0.000 0.247 147 G HA3 0.007 3.804 3.960 -0.272 0.000 0.247 147 G C -1.178 173.637 174.900 -0.143 0.000 1.161 147 G CA -0.057 44.932 45.100 -0.185 0.000 1.739 147 G HN -0.465 7.653 8.290 -0.147 0.084 0.619 148 E N -0.509 119.634 120.200 -0.096 0.000 2.413 148 E HA 0.117 4.416 4.350 -0.084 0.000 0.277 148 E C -1.451 175.116 176.600 -0.055 0.000 0.958 148 E CA -0.567 55.788 56.400 -0.075 0.000 0.779 148 E CB 2.146 31.809 29.700 -0.062 0.000 1.278 148 E HN -0.389 7.843 8.360 -0.082 0.079 0.456 149 K N 1.634 122.006 120.400 -0.047 0.000 2.734 149 K HA 0.277 4.578 4.320 -0.032 0.000 0.200 149 K C -1.093 175.489 176.600 -0.030 0.000 1.120 149 K CA -0.085 56.180 56.287 -0.036 0.000 1.067 149 K CB 0.116 32.594 32.500 -0.038 0.000 0.771 149 K HN 0.257 8.477 8.250 -0.051 0.000 0.481 150 R N 0.000 120.483 120.500 -0.029 0.000 2.786 150 R HA 0.000 4.326 4.340 -0.024 0.000 0.208 150 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 150 R CB 0.000 30.289 30.300 -0.018 0.000 0.687 150 R HN 0.000 8.251 8.270 -0.032 0.000 0.535