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 2l3b_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNDDVDIQQS YPFSIETMPV PKKLKVGETA EIRCQLHRDG RFEETKYFIR DATA SEQUENCE YFQPDGAGTL KMSDGTVLLP NDLYPLPGET FRLYYTSAST DQQTVDVYFQ DATA SEQUENCE DSFGQLQQLT FSFNNDSSKE EELEHHHHHH 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 4.479 4.480 -0.002 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 N N -1.946 116.753 118.700 -0.002 0.000 2.271 2 N HA 0.042 4.782 4.740 -0.000 0.000 0.267 2 N C -0.826 174.684 175.510 -0.001 0.000 0.987 2 N CA 0.563 53.612 53.050 -0.001 0.000 0.824 2 N CB 1.270 39.757 38.487 -0.001 0.000 1.775 2 N HN -0.370 8.009 8.380 -0.003 0.000 0.728 3 D N -0.635 119.764 120.400 -0.003 0.000 2.978 3 D HA -0.260 4.377 4.640 -0.004 0.000 0.205 3 D C -1.380 174.919 176.300 -0.003 0.000 1.093 3 D CA 1.624 55.623 54.000 -0.003 0.000 1.006 3 D CB -0.575 40.223 40.800 -0.003 0.000 1.116 3 D HN 0.118 8.486 8.370 -0.003 0.000 0.419 4 D N -4.752 115.648 120.400 -0.001 0.000 3.012 4 D HA -0.358 4.283 4.640 0.001 0.000 0.222 4 D C -1.271 175.031 176.300 0.003 0.000 1.167 4 D CA 1.145 55.145 54.000 0.000 0.000 0.854 4 D CB -0.958 39.841 40.800 -0.003 0.000 1.107 4 D HN 0.270 8.520 8.370 -0.001 0.119 0.421 5 V N -0.726 119.190 119.914 0.003 0.000 2.294 5 V HA 0.150 4.273 4.120 0.005 0.000 0.272 5 V C -1.652 174.446 176.094 0.007 0.000 1.027 5 V CA -1.342 60.960 62.300 0.004 0.000 0.823 5 V CB 0.630 32.453 31.823 -0.000 0.000 1.030 5 V HN -0.765 7.380 8.190 0.001 0.045 0.457 6 D N 9.893 130.301 120.400 0.012 0.000 2.343 6 D HA 0.084 4.732 4.640 0.015 0.000 0.255 6 D C -0.243 176.065 176.300 0.013 0.000 1.187 6 D CA 0.165 54.175 54.000 0.017 0.000 0.875 6 D CB 1.126 41.943 40.800 0.029 0.000 1.136 6 D HN 0.174 8.553 8.370 0.015 0.000 0.469 7 I N 3.382 123.957 120.570 0.009 0.000 2.372 7 I HA -0.088 4.080 4.170 -0.003 0.000 0.298 7 I C -0.720 175.399 176.117 0.003 0.000 1.137 7 I CA 0.485 61.786 61.300 0.002 0.000 1.314 7 I CB -0.670 37.330 38.000 -0.000 0.000 1.444 7 I HN 0.266 8.482 8.210 0.010 0.000 0.541 8 Q N 8.529 128.328 119.800 -0.003 0.000 2.263 8 Q HA 0.225 4.559 4.340 -0.009 0.000 0.262 8 Q C -1.250 174.730 176.000 -0.034 0.000 0.984 8 Q CA -1.051 54.747 55.803 -0.009 0.000 0.813 8 Q CB 1.870 30.614 28.738 0.011 0.000 1.299 8 Q HN 0.133 8.400 8.270 -0.005 0.000 0.428 9 Q N 5.402 125.170 119.800 -0.054 0.000 2.655 9 Q HA 0.341 4.620 4.340 -0.102 0.000 0.228 9 Q C -0.910 175.005 176.000 -0.141 0.000 1.186 9 Q CA -0.135 55.609 55.803 -0.099 0.000 1.004 9 Q CB -0.478 28.201 28.738 -0.098 0.000 1.242 9 Q HN 0.485 8.730 8.270 -0.042 0.000 0.558 10 S N 0.675 116.292 115.700 -0.138 0.000 2.689 10 S HA 0.352 4.751 4.470 -0.119 0.000 0.306 10 S C -0.920 173.578 174.600 -0.171 0.000 1.104 10 S CA -0.919 57.208 58.200 -0.123 0.000 0.973 10 S CB 1.480 64.641 63.200 -0.065 0.000 1.121 10 S HN 0.105 8.350 8.310 -0.107 0.000 0.523 11 Y N 1.346 121.646 120.300 0.000 0.000 2.452 11 Y HA 0.112 4.671 4.550 0.015 0.000 0.348 11 Y C -1.939 173.998 175.900 0.061 0.000 0.985 11 Y CA -1.929 56.187 58.100 0.026 0.000 1.214 11 Y CB -0.445 38.036 38.460 0.035 0.000 1.136 11 Y HN 0.061 8.482 8.280 0.237 0.000 0.523 12 P HA -0.053 4.666 4.420 0.065 -0.261 0.266 12 P C -0.943 176.407 177.300 0.084 0.000 1.215 12 P CA -0.436 62.696 63.100 0.053 0.000 0.763 12 P CB 0.097 31.771 31.700 -0.042 0.000 0.806 13 F N 4.088 124.139 119.950 0.170 0.000 2.529 13 F HA 0.035 4.753 4.527 0.163 -0.093 0.365 13 F C -0.167 175.715 175.800 0.138 0.000 1.102 13 F CA -0.694 57.406 58.000 0.166 0.000 1.271 13 F CB 0.121 39.240 39.000 0.198 0.000 1.120 13 F HN -0.503 8.070 8.300 0.194 -0.156 0.579 14 S N 1.340 117.196 115.700 0.260 0.000 2.451 14 S HA 0.308 4.823 4.470 0.075 0.000 0.301 14 S C -1.571 173.168 174.600 0.230 0.000 1.116 14 S CA -1.967 56.340 58.200 0.178 0.000 1.093 14 S CB 1.826 65.117 63.200 0.151 0.000 1.017 14 S HN -0.161 8.341 8.310 0.319 0.000 0.482 15 I N 7.435 128.101 120.570 0.161 0.000 2.328 15 I HA 0.267 4.600 4.170 -0.003 -0.165 0.287 15 I C -1.142 174.998 176.117 0.038 0.000 1.012 15 I CA -0.877 60.461 61.300 0.063 0.000 1.195 15 I CB 1.326 39.352 38.000 0.044 0.000 1.350 15 I HN 0.569 8.859 8.210 0.133 0.000 0.464 16 E N 9.426 129.618 120.200 -0.013 0.000 2.105 16 E HA 0.154 4.540 4.350 0.059 0.000 0.285 16 E C -1.133 175.434 176.600 -0.055 0.000 1.055 16 E CA -1.218 55.191 56.400 0.014 0.000 0.843 16 E CB 1.026 30.775 29.700 0.081 0.000 1.067 16 E HN 0.665 8.871 8.360 -0.104 0.092 0.398 17 T N 3.647 118.202 114.554 0.002 0.000 2.824 17 T HA 0.837 5.403 4.350 -0.093 -0.272 0.280 17 T C 0.639 175.342 174.700 0.006 0.000 0.995 17 T CA -2.761 59.335 62.100 -0.007 0.000 1.009 17 T CB 1.637 70.575 68.868 0.116 0.000 0.955 17 T HN -0.158 8.110 8.240 0.046 0.000 0.452 18 M N 2.326 121.904 119.600 -0.037 0.000 2.243 18 M HA 0.321 4.795 4.480 -0.010 0.000 0.341 18 M C -2.148 174.156 176.300 0.007 0.000 1.130 18 M CA -0.748 54.538 55.300 -0.023 0.000 1.162 18 M CB -1.198 31.371 32.600 -0.052 0.000 1.497 18 M HN -0.045 8.196 8.290 -0.082 0.000 0.456 19 P HA -0.023 4.438 4.420 0.068 0.000 0.260 19 P C -0.663 176.660 177.300 0.038 0.000 1.207 19 P CA 0.058 63.182 63.100 0.041 0.000 0.780 19 P CB -0.825 30.892 31.700 0.029 0.000 0.789 20 V N 1.523 121.476 119.914 0.064 0.000 3.003 20 V HA 0.305 4.446 4.120 0.035 0.000 0.305 20 V C -1.002 175.168 176.094 0.127 0.000 1.078 20 V CA -3.332 59.019 62.300 0.086 0.000 1.083 20 V CB -1.163 30.748 31.823 0.148 0.000 1.039 20 V HN -0.195 8.050 8.190 0.092 0.000 0.481 21 P HA 0.132 4.602 4.420 0.082 0.000 0.264 21 P C -1.129 176.293 177.300 0.204 0.000 1.193 21 P CA 0.125 63.300 63.100 0.126 0.000 0.763 21 P CB 0.873 32.623 31.700 0.083 0.000 0.810 22 K N 0.203 120.682 120.400 0.130 0.000 2.400 22 K HA -0.086 4.317 4.320 0.138 0.000 0.194 22 K C -0.224 176.452 176.600 0.127 0.000 1.033 22 K CA 1.001 57.360 56.287 0.119 0.000 1.021 22 K CB 0.793 33.330 32.500 0.061 0.000 0.808 22 K HN 0.160 8.463 8.250 0.089 0.000 0.505 23 K N -2.076 118.392 120.400 0.113 0.000 2.397 23 K HA 0.185 4.641 4.320 0.114 -0.068 0.253 23 K C -1.722 174.930 176.600 0.086 0.000 0.932 23 K CA -1.298 55.047 56.287 0.096 0.000 0.795 23 K CB 2.244 34.778 32.500 0.057 0.000 1.159 23 K HN -0.577 7.699 8.250 0.098 0.033 0.424 24 L N 2.219 123.493 121.223 0.085 0.000 2.371 24 L HA 0.273 4.620 4.340 0.011 0.000 0.262 24 L C -1.109 175.769 176.870 0.013 0.000 1.006 24 L CA -1.046 53.814 54.840 0.033 0.000 0.818 24 L CB 3.438 45.504 42.059 0.011 0.000 1.354 24 L HN 0.227 8.520 8.230 0.104 0.000 0.415 25 K N -0.333 120.054 120.400 -0.021 0.000 2.280 25 K HA 0.317 4.632 4.320 -0.008 0.000 0.234 25 K C -1.288 175.281 176.600 -0.052 0.000 1.028 25 K CA -1.962 54.310 56.287 -0.025 0.000 0.882 25 K CB 2.451 34.936 32.500 -0.025 0.000 1.194 25 K HN 0.165 8.392 8.250 -0.038 0.000 0.458 26 V N 1.027 120.914 119.914 -0.044 0.000 2.450 26 V HA -0.310 3.972 4.120 -0.078 -0.209 0.281 26 V C 1.743 177.793 176.094 -0.073 0.000 1.019 26 V CA 1.491 63.754 62.300 -0.060 0.000 1.062 26 V CB -1.812 29.987 31.823 -0.041 0.000 0.979 26 V HN 0.256 8.428 8.190 -0.029 0.000 0.477 27 G N 8.524 117.261 108.800 -0.105 0.000 2.213 27 G HA2 -0.339 3.555 3.960 -0.111 0.000 0.226 27 G HA3 -0.339 3.575 3.960 -0.077 0.000 0.226 27 G C -1.002 173.831 174.900 -0.111 0.000 0.992 27 G CA -0.303 44.736 45.100 -0.101 0.000 0.632 27 G HN 1.095 9.304 8.290 -0.135 0.000 0.511 28 E N 1.538 121.666 120.200 -0.119 0.000 2.354 28 E HA 0.091 4.389 4.350 -0.086 0.000 0.269 28 E C -1.490 175.011 176.600 -0.166 0.000 1.036 28 E CA -0.753 55.579 56.400 -0.113 0.000 0.876 28 E CB 1.367 31.014 29.700 -0.089 0.000 1.009 28 E HN -0.417 7.691 8.360 -0.117 0.181 0.416 29 T N 6.778 121.259 114.554 -0.122 0.000 2.809 29 T HA 0.526 4.988 4.350 -0.209 -0.237 0.284 29 T C -1.434 173.216 174.700 -0.083 0.000 0.992 29 T CA -1.379 60.649 62.100 -0.120 0.000 0.957 29 T CB 1.959 70.799 68.868 -0.046 0.000 0.942 29 T HN -0.008 8.182 8.240 -0.083 0.000 0.439 30 A N 5.887 128.633 122.820 -0.123 0.000 2.276 30 A HA 0.169 4.437 4.320 -0.087 0.000 0.300 30 A C -1.526 175.977 177.584 -0.136 0.000 1.235 30 A CA -1.260 50.705 52.037 -0.120 0.000 0.867 30 A CB 1.389 20.271 19.000 -0.196 0.000 1.137 30 A HN 1.082 9.019 8.150 -0.168 0.112 0.527 31 E N 6.564 126.674 120.200 -0.150 0.000 1.996 31 E HA 0.106 4.130 4.350 -0.542 0.000 0.280 31 E C -1.009 175.408 176.600 -0.304 0.000 1.092 31 E CA -1.197 55.015 56.400 -0.313 0.000 0.862 31 E CB -0.014 29.568 29.700 -0.198 0.000 1.066 31 E HN 0.461 8.763 8.360 -0.098 0.000 0.396 32 I N 7.601 127.953 120.570 -0.363 0.000 2.269 32 I HA 0.068 4.099 4.170 -0.232 0.000 0.293 32 I C -1.398 174.538 176.117 -0.302 0.000 1.106 32 I CA -0.815 60.313 61.300 -0.287 0.000 1.248 32 I CB -0.104 37.727 38.000 -0.283 0.000 1.444 32 I HN 1.081 8.916 8.210 -0.451 0.105 0.497 33 R N 8.822 129.169 120.500 -0.255 0.000 2.248 33 R HA 0.026 4.187 4.340 -0.298 0.000 0.328 33 R C -1.446 174.672 176.300 -0.303 0.000 1.067 33 R CA 0.567 56.510 56.100 -0.262 0.000 0.924 33 R CB -0.088 30.101 30.300 -0.185 0.000 1.013 33 R HN 0.075 8.220 8.270 -0.209 0.000 0.454 34 C N 6.291 125.296 119.300 -0.491 0.000 2.379 34 C HA 0.571 4.942 4.460 -0.417 -0.161 0.323 34 C C -1.734 172.844 174.990 -0.686 0.000 1.262 34 C CA -1.409 57.209 59.018 -0.667 0.000 1.581 34 C CB 3.020 30.040 27.740 -1.199 0.000 2.221 34 C HN 0.286 8.193 8.230 -0.538 0.000 0.497 35 Q N 4.739 124.250 119.800 -0.481 0.000 2.320 35 Q HA 0.435 4.656 4.340 -0.424 -0.136 0.268 35 Q C -2.122 173.609 176.000 -0.449 0.000 1.023 35 Q CA -1.744 53.795 55.803 -0.440 0.000 0.744 35 Q CB 3.368 31.878 28.738 -0.381 0.000 1.246 35 Q HN 0.714 8.650 8.270 -0.377 0.108 0.462 36 L N 8.147 129.162 121.223 -0.346 0.000 2.278 36 L HA 0.176 4.557 4.340 -0.142 -0.126 0.287 36 L C -1.307 175.459 176.870 -0.173 0.000 1.072 36 L CA -0.780 53.931 54.840 -0.216 0.000 0.819 36 L CB 1.049 42.963 42.059 -0.242 0.000 1.176 36 L HN 0.139 8.082 8.230 -0.301 0.106 0.435 37 H N 8.164 127.270 119.070 0.059 0.000 2.705 37 H HA 0.171 4.754 4.556 0.044 0.000 0.291 37 H C -1.460 173.944 175.328 0.128 0.000 1.085 37 H CA 0.201 56.291 56.048 0.070 0.000 1.357 37 H CB 0.821 30.614 29.762 0.053 0.000 1.419 37 H HN 1.028 9.249 8.280 0.080 0.107 0.462 38 R N 3.808 124.440 120.500 0.221 0.000 2.518 38 R HA 0.207 4.673 4.340 0.210 0.000 0.287 38 R C -1.788 174.590 176.300 0.130 0.000 1.135 38 R CA -0.961 55.259 56.100 0.200 0.000 0.967 38 R CB 3.552 33.994 30.300 0.236 0.000 1.212 38 R HN 0.267 8.648 8.270 0.184 0.000 0.422 39 D N 3.634 124.072 120.400 0.063 0.000 2.400 39 D HA -0.083 4.570 4.640 0.022 0.000 0.238 39 D C 0.943 177.261 176.300 0.030 0.000 1.157 39 D CA 0.007 54.014 54.000 0.011 0.000 0.889 39 D CB 0.295 41.047 40.800 -0.081 0.000 1.199 39 D HN -0.027 8.369 8.370 0.044 0.000 0.436 40 G N 1.868 110.676 108.800 0.013 0.000 3.377 40 G HA2 -0.392 3.564 3.960 -0.007 0.000 0.304 40 G HA3 -0.392 3.577 3.960 0.016 0.000 0.304 40 G C -0.299 174.609 174.900 0.013 0.000 1.366 40 G CA 0.911 46.016 45.100 0.009 0.000 1.020 40 G HN 0.261 8.551 8.290 -0.001 0.000 0.621 41 R N -0.714 119.813 120.500 0.044 0.000 5.383 41 R HA 0.036 4.463 4.340 0.144 0.000 0.041 41 R C -2.463 173.986 176.300 0.248 0.000 0.786 41 R CA -0.059 56.077 56.100 0.060 0.000 1.796 41 R CB 1.194 31.383 30.300 -0.185 0.000 1.039 41 R HN -0.104 8.208 8.270 0.071 0.000 0.437 42 F N -7.388 112.617 119.950 0.090 0.000 2.890 42 F HA 0.127 4.765 4.527 0.185 0.000 0.326 42 F C -2.299 173.551 175.800 0.084 0.000 1.143 42 F CA -0.254 57.815 58.000 0.115 0.000 0.906 42 F CB 1.137 40.183 39.000 0.076 0.000 1.303 42 F HN -0.581 7.564 8.300 -0.260 0.000 0.447 43 E N 1.773 122.180 120.200 0.345 0.000 2.518 43 E HA 0.129 4.525 4.350 0.077 0.000 0.240 43 E C -0.301 176.415 176.600 0.193 0.000 0.996 43 E CA -1.101 55.411 56.400 0.187 0.000 0.768 43 E CB 0.641 30.428 29.700 0.144 0.000 1.329 43 E HN 0.081 8.699 8.360 0.430 0.000 0.408 44 E N 2.257 122.623 120.200 0.275 0.000 2.539 44 E HA -0.375 4.098 4.350 0.206 0.000 0.253 44 E C -1.194 175.404 176.600 -0.005 0.000 1.145 44 E CA 0.659 57.149 56.400 0.150 0.000 0.738 44 E CB -0.569 29.161 29.700 0.051 0.000 1.308 44 E HN 0.366 8.916 8.360 0.317 0.000 0.409 45 T N -1.292 113.272 114.554 0.016 0.000 2.794 45 T HA -0.012 4.105 4.350 -0.389 0.000 0.304 45 T C -0.557 173.740 174.700 -0.672 0.000 0.973 45 T CA 0.139 62.034 62.100 -0.342 0.000 0.972 45 T CB -0.438 68.308 68.868 -0.204 0.000 0.952 45 T HN -0.252 8.252 8.240 0.480 0.025 0.509 46 K N 7.506 127.535 120.400 -0.619 0.000 2.130 46 K HA 0.116 4.027 4.320 -0.681 0.000 0.268 46 K C -1.061 174.973 176.600 -0.944 0.000 0.983 46 K CA -0.738 55.106 56.287 -0.739 0.000 0.893 46 K CB 1.270 33.353 32.500 -0.694 0.000 1.066 46 K HN -0.138 7.827 8.250 -0.475 0.000 0.450 47 Y N 0.250 120.139 120.300 -0.684 0.000 2.334 47 Y HA 0.213 4.698 4.550 -0.364 -0.153 0.328 47 Y C -0.129 175.431 175.900 -0.568 0.000 1.130 47 Y CA -0.705 57.092 58.100 -0.506 0.000 1.163 47 Y CB 1.875 40.103 38.460 -0.386 0.000 1.207 47 Y HN 0.282 8.315 8.280 -0.412 0.000 0.471 48 F N 0.984 121.031 119.950 0.162 0.000 2.426 48 F HA 0.510 5.260 4.527 0.114 -0.155 0.348 48 F C -0.952 174.988 175.800 0.234 0.000 1.124 48 F CA -1.392 56.694 58.000 0.144 0.000 1.008 48 F CB 2.260 41.309 39.000 0.082 0.000 1.139 48 F HN 0.738 9.209 8.300 0.286 0.000 0.452 49 I N 3.754 124.559 120.570 0.391 0.000 2.354 49 I HA 0.885 5.459 4.170 0.363 -0.186 0.292 49 I C -2.239 174.089 176.117 0.353 0.000 0.989 49 I CA -2.129 59.390 61.300 0.365 0.000 1.188 49 I CB 2.727 40.935 38.000 0.347 0.000 1.342 49 I HN 1.020 9.446 8.210 0.359 0.000 0.457 50 R N 8.393 129.082 120.500 0.314 0.000 2.604 50 R HA 0.354 4.903 4.340 0.348 0.000 0.270 50 R C -2.965 173.564 176.300 0.383 0.000 1.052 50 R CA -0.775 55.520 56.100 0.326 0.000 0.902 50 R CB 4.549 34.996 30.300 0.244 0.000 1.233 50 R HN 0.405 8.830 8.270 0.258 0.000 0.455 51 Y N 1.220 121.638 120.300 0.197 0.000 2.477 51 Y HA 0.861 5.536 4.550 0.002 -0.124 0.347 51 Y C -2.959 173.077 175.900 0.228 0.000 0.981 51 Y CA -3.162 55.002 58.100 0.107 0.000 1.033 51 Y CB 2.812 41.267 38.460 -0.007 0.000 1.245 51 Y HN -0.092 8.204 8.280 0.027 0.000 0.455 52 F N 2.477 122.506 119.950 0.132 0.000 2.436 52 F HA 0.437 4.961 4.527 -0.005 0.000 0.340 52 F C -2.216 173.655 175.800 0.118 0.000 1.113 52 F CA -1.906 56.156 58.000 0.103 0.000 1.022 52 F CB 3.536 42.668 39.000 0.220 0.000 1.128 52 F HN 0.709 9.187 8.300 0.296 0.000 0.466 53 Q N 6.169 125.667 119.800 -0.502 0.000 2.413 53 Q HA 0.717 5.217 4.340 -0.030 -0.178 0.258 53 Q C -1.946 173.795 176.000 -0.432 0.000 1.037 53 Q CA -4.087 51.569 55.803 -0.245 0.000 0.764 53 Q CB 0.013 28.741 28.738 -0.018 0.000 1.217 53 Q HN 0.260 8.013 8.270 -0.862 0.000 0.490 54 P HA -0.163 4.243 4.420 -0.024 0.000 0.225 54 P C -0.707 176.587 177.300 -0.011 0.000 1.148 54 P CA 1.542 64.633 63.100 -0.014 0.000 0.779 54 P CB 0.172 31.962 31.700 0.152 0.000 0.780 55 D N -1.186 119.215 120.400 0.002 0.000 2.088 55 D HA -0.219 4.449 4.640 0.047 0.000 0.196 55 D C 1.409 177.714 176.300 0.008 0.000 0.983 55 D CA 2.209 56.230 54.000 0.036 0.000 0.846 55 D CB 0.400 41.254 40.800 0.090 0.000 0.992 55 D HN -0.432 7.897 8.370 0.005 0.044 0.448 56 G N -4.288 104.510 108.800 -0.004 0.000 2.901 56 G HA2 -0.245 3.672 3.960 -0.071 0.000 0.194 56 G HA3 -0.245 3.710 3.960 -0.009 0.000 0.194 56 G C -1.535 173.376 174.900 0.019 0.000 1.020 56 G CA -0.481 44.607 45.100 -0.019 0.000 0.787 56 G HN -0.104 8.195 8.290 0.016 0.000 0.477 57 A N 0.755 123.613 122.820 0.062 0.000 2.437 57 A HA 0.394 4.752 4.320 0.063 0.000 0.292 57 A C -2.146 175.526 177.584 0.148 0.000 1.173 57 A CA -1.020 51.062 52.037 0.075 0.000 0.785 57 A CB 2.081 21.104 19.000 0.039 0.000 1.351 57 A HN 0.297 8.894 8.150 0.076 -0.401 0.431 58 G N -3.008 105.849 108.800 0.094 0.000 2.957 58 G HA2 -0.127 3.862 3.960 -0.203 0.000 0.636 58 G HA3 -0.127 4.027 3.960 0.323 0.000 0.636 58 G C -1.287 173.661 174.900 0.080 0.000 1.401 58 G CA -0.393 44.736 45.100 0.047 0.000 0.941 58 G HN -0.204 8.114 8.290 0.046 0.000 0.610 59 T N 7.315 121.792 114.554 -0.127 0.000 2.727 59 T HA 0.091 4.484 4.350 0.072 0.000 0.298 59 T C -1.481 173.224 174.700 0.009 0.000 0.942 59 T CA 0.372 62.457 62.100 -0.025 0.000 0.997 59 T CB 1.118 69.943 68.868 -0.073 0.000 0.917 59 T HN 0.374 8.423 8.240 -0.319 0.000 0.487 60 L N 9.750 131.060 121.223 0.146 0.000 2.276 60 L HA 0.527 5.110 4.340 0.130 -0.165 0.286 60 L C -2.252 174.657 176.870 0.065 0.000 1.024 60 L CA -0.985 53.919 54.840 0.108 0.000 0.826 60 L CB 1.797 43.802 42.059 -0.090 0.000 1.211 60 L HN 0.640 8.995 8.230 0.208 0.000 0.422 61 K N 6.039 126.482 120.400 0.071 0.000 2.259 61 K HA 0.613 5.086 4.320 0.012 -0.146 0.252 61 K C -1.302 175.375 176.600 0.129 0.000 0.936 61 K CA -1.993 54.329 56.287 0.059 0.000 0.810 61 K CB 3.389 35.906 32.500 0.027 0.000 1.143 61 K HN 0.894 9.097 8.250 0.097 0.105 0.427 62 M N 4.146 123.797 119.600 0.084 0.000 2.228 62 M HA 0.102 4.800 4.480 0.176 -0.112 0.326 62 M C 1.536 177.960 176.300 0.208 0.000 1.122 62 M CA 0.893 56.277 55.300 0.139 0.000 1.161 62 M CB 1.997 34.638 32.600 0.067 0.000 1.437 62 M HN 0.935 9.116 8.290 0.011 0.116 0.465 63 S N 2.754 118.626 115.700 0.287 0.000 2.419 63 S HA -0.256 4.536 4.470 0.536 0.000 0.235 63 S C 0.512 175.182 174.600 0.117 0.000 1.019 63 S CA 2.868 61.269 58.200 0.335 0.000 0.982 63 S CB 0.008 63.394 63.200 0.310 0.000 0.789 63 S HN 0.472 8.933 8.310 0.253 0.000 0.490 64 D N -2.078 118.373 120.400 0.084 0.000 2.349 64 D HA 0.030 4.688 4.640 0.031 0.000 0.224 64 D C -0.050 176.254 176.300 0.006 0.000 1.029 64 D CA 0.410 54.432 54.000 0.037 0.000 0.879 64 D CB 0.151 40.975 40.800 0.039 0.000 0.906 64 D HN -0.341 8.056 8.370 0.103 0.035 0.528 65 G N -2.156 106.641 108.800 -0.006 0.000 2.176 65 G HA2 -0.328 3.597 3.960 -0.059 0.000 0.232 65 G HA3 -0.328 3.610 3.960 -0.036 0.000 0.232 65 G C -0.720 174.160 174.900 -0.033 0.000 0.986 65 G CA -0.018 45.061 45.100 -0.035 0.000 0.643 65 G HN -0.125 7.969 8.290 0.019 0.207 0.522 66 T N 4.305 118.838 114.554 -0.034 0.000 2.769 66 T HA -0.138 4.170 4.350 -0.069 0.000 0.293 66 T C -0.884 173.735 174.700 -0.136 0.000 0.931 66 T CA 0.358 62.405 62.100 -0.087 0.000 1.139 66 T CB 0.338 69.141 68.868 -0.108 0.000 0.881 66 T HN -0.486 7.676 8.240 -0.013 0.069 0.532 67 V N 7.962 127.797 119.914 -0.131 0.000 2.508 67 V HA -0.195 3.888 4.120 -0.061 0.000 0.281 67 V C -0.585 175.364 176.094 -0.241 0.000 1.041 67 V CA 0.859 63.095 62.300 -0.106 0.000 1.016 67 V CB 0.170 31.974 31.823 -0.031 0.000 0.984 67 V HN 0.534 8.667 8.190 -0.095 0.000 0.478 68 L N 7.908 129.054 121.223 -0.128 0.000 2.265 68 L HA 0.202 4.165 4.340 -0.629 0.000 0.289 68 L C -1.276 175.754 176.870 0.268 0.000 1.033 68 L CA -1.402 53.389 54.840 -0.082 0.000 0.814 68 L CB 0.477 42.614 42.059 0.129 0.000 1.203 68 L HN 0.862 9.083 8.230 -0.015 0.000 0.423 69 L N 4.667 126.095 121.223 0.343 0.000 2.292 69 L HA 0.397 4.837 4.340 0.167 0.000 0.284 69 L C -0.543 176.345 176.870 0.031 0.000 1.065 69 L CA -3.029 51.939 54.840 0.213 0.000 0.806 69 L CB -1.124 41.055 42.059 0.200 0.000 1.175 69 L HN 0.570 9.135 8.230 0.559 0.000 0.431 70 P HA -0.102 3.651 4.420 -1.268 -0.093 0.218 70 P C -0.026 177.147 177.300 -0.211 0.000 1.148 70 P CA 2.230 64.938 63.100 -0.654 0.000 0.822 70 P CB 0.347 31.686 31.700 -0.603 0.000 0.784 71 N N -4.418 114.231 118.700 -0.084 0.000 2.412 71 N HA -0.117 4.627 4.740 0.008 0.000 0.184 71 N C -0.891 174.612 175.510 -0.012 0.000 1.101 71 N CA 0.094 53.134 53.050 -0.016 0.000 0.881 71 N CB 0.344 38.828 38.487 -0.004 0.000 0.969 71 N HN -0.065 8.242 8.380 -0.077 0.027 0.459 72 D N -0.569 119.832 120.400 0.003 0.000 2.539 72 D HA 0.069 4.650 4.640 -0.099 0.000 0.276 72 D C -1.308 174.942 176.300 -0.084 0.000 1.206 72 D CA -0.583 53.375 54.000 -0.070 0.000 1.081 72 D CB 2.442 43.193 40.800 -0.082 0.000 1.142 72 D HN -0.419 7.775 8.370 0.032 0.195 0.595 73 L N 0.001 121.048 121.223 -0.293 0.000 2.528 73 L HA 0.182 4.709 4.340 0.079 -0.140 0.267 73 L C -2.045 174.677 176.870 -0.248 0.000 0.961 73 L CA -0.346 54.421 54.840 -0.122 0.000 0.866 73 L CB 2.331 44.344 42.059 -0.077 0.000 1.248 73 L HN 0.069 7.973 8.230 -0.545 0.000 0.404 74 Y N 5.029 125.441 120.300 0.187 0.000 2.468 74 Y HA 0.455 5.097 4.550 0.154 0.000 0.342 74 Y C -2.303 173.703 175.900 0.176 0.000 1.021 74 Y CA -2.948 55.252 58.100 0.166 0.000 1.079 74 Y CB 3.037 41.573 38.460 0.126 0.000 1.226 74 Y HN 0.334 8.851 8.280 0.394 0.000 0.460 75 P HA 0.537 5.052 4.420 -0.169 -0.195 0.284 75 P C -0.939 176.330 177.300 -0.052 0.000 1.253 75 P CA -1.064 62.025 63.100 -0.019 0.000 0.800 75 P CB 0.706 32.358 31.700 -0.081 0.000 0.961 76 L N 3.558 124.676 121.223 -0.175 0.000 2.395 76 L HA 0.338 4.562 4.340 -0.194 0.000 0.269 76 L C 0.438 177.194 176.870 -0.191 0.000 1.133 76 L CA -2.185 52.511 54.840 -0.240 0.000 0.812 76 L CB -0.056 41.718 42.059 -0.475 0.000 1.125 76 L HN 0.618 8.587 8.230 -0.244 0.114 0.452 77 P HA 0.047 4.431 4.420 -0.059 0.000 0.236 77 P C -0.790 176.479 177.300 -0.053 0.000 1.177 77 P CA 0.628 63.691 63.100 -0.060 0.000 0.773 77 P CB 0.559 32.259 31.700 -0.001 0.000 0.878 78 G N -1.378 107.371 108.800 -0.086 0.000 2.344 78 G HA2 -0.122 3.772 3.960 -0.111 0.000 0.282 78 G HA3 -0.122 3.860 3.960 0.037 0.000 0.282 78 G C -1.445 173.447 174.900 -0.013 0.000 1.281 78 G CA -0.350 44.727 45.100 -0.040 0.000 0.877 78 G HN -0.477 7.663 8.290 -0.154 0.057 0.494 79 E N -1.275 118.946 120.200 0.034 0.000 2.158 79 E HA -0.067 4.224 4.350 -0.098 0.000 0.191 79 E C -0.089 176.544 176.600 0.055 0.000 0.982 79 E CA 1.647 58.048 56.400 0.002 0.000 0.823 79 E CB 0.168 29.860 29.700 -0.012 0.000 0.766 79 E HN 0.181 8.587 8.360 0.076 0.000 0.468 80 T N -0.677 113.909 114.554 0.053 0.000 2.891 80 T HA 0.225 4.475 4.350 -0.166 0.000 0.315 80 T C -0.764 173.980 174.700 0.074 0.000 1.054 80 T CA -0.786 61.297 62.100 -0.028 0.000 0.958 80 T CB -0.423 68.427 68.868 -0.030 0.000 1.008 80 T HN -0.519 7.761 8.240 0.067 0.000 0.521 81 F N 2.475 122.350 119.950 -0.126 0.000 2.599 81 F HA 0.475 4.968 4.527 -0.057 0.000 0.311 81 F C -2.785 172.956 175.800 -0.098 0.000 1.076 81 F CA -2.325 55.620 58.000 -0.093 0.000 0.937 81 F CB 2.247 41.187 39.000 -0.099 0.000 1.282 81 F HN -0.449 7.528 8.300 -0.540 0.000 0.460 82 R N -0.574 119.944 120.500 0.029 0.000 2.686 82 R HA 0.724 5.067 4.340 -0.274 -0.168 0.286 82 R C -1.693 174.570 176.300 -0.061 0.000 0.969 82 R CA -1.353 54.662 56.100 -0.142 0.000 0.898 82 R CB 3.819 34.000 30.300 -0.198 0.000 1.183 82 R HN 0.449 8.820 8.270 0.168 0.000 0.456 83 L N 0.788 121.892 121.223 -0.197 0.000 2.333 83 L HA 0.499 4.998 4.340 0.055 -0.125 0.280 83 L C -1.575 175.120 176.870 -0.291 0.000 1.004 83 L CA -1.128 53.654 54.840 -0.097 0.000 0.820 83 L CB 2.791 44.851 42.059 0.002 0.000 1.247 83 L HN 0.678 8.620 8.230 -0.293 0.112 0.416 84 Y N 1.909 122.196 120.300 -0.022 0.000 2.491 84 Y HA 0.405 5.116 4.550 -0.055 -0.194 0.334 84 Y C -0.973 174.903 175.900 -0.041 0.000 0.969 84 Y CA -1.945 56.128 58.100 -0.045 0.000 1.241 84 Y CB 0.537 38.965 38.460 -0.053 0.000 1.105 84 Y HN 1.163 9.478 8.280 0.239 0.108 0.503 85 Y N 7.159 127.383 120.300 -0.127 0.000 2.385 85 Y HA 0.562 5.199 4.550 -0.155 -0.180 0.341 85 Y C -1.189 174.592 175.900 -0.199 0.000 0.965 85 Y CA -2.375 55.600 58.100 -0.209 0.000 1.180 85 Y CB 1.204 39.437 38.460 -0.378 0.000 1.139 85 Y HN 0.768 9.054 8.280 0.010 0.000 0.502 86 T N 13.011 127.189 114.554 -0.627 0.000 2.747 86 T HA 0.480 4.795 4.350 -0.451 -0.236 0.301 86 T C -0.662 173.498 174.700 -0.900 0.000 0.952 86 T CA -0.590 61.161 62.100 -0.581 0.000 0.983 86 T CB 0.217 68.905 68.868 -0.299 0.000 0.930 86 T HN 1.218 9.089 8.240 -0.437 0.106 0.494 87 S N 6.802 122.004 115.700 -0.830 0.000 2.510 87 S HA 0.051 4.047 4.470 -0.789 0.000 0.279 87 S C -0.415 174.019 174.600 -0.277 0.000 1.284 87 S CA -0.408 57.445 58.200 -0.578 0.000 1.059 87 S CB 0.501 63.543 63.200 -0.264 0.000 0.901 87 S HN 0.446 8.379 8.310 -0.629 0.000 0.491 88 A N 4.413 127.127 122.820 -0.177 0.000 2.606 88 A HA 0.219 4.478 4.320 -0.101 0.000 0.290 88 A C -1.054 176.509 177.584 -0.034 0.000 1.174 88 A CA -0.346 51.634 52.037 -0.096 0.000 0.958 88 A CB 0.323 19.271 19.000 -0.086 0.000 1.194 88 A HN 0.331 8.390 8.150 -0.152 0.000 0.526 89 S N -1.297 114.398 115.700 -0.009 0.000 2.568 89 S HA 0.183 4.661 4.470 0.013 0.000 0.293 89 S C -0.284 174.330 174.600 0.024 0.000 1.089 89 S CA -1.145 57.068 58.200 0.021 0.000 0.945 89 S CB 2.728 65.961 63.200 0.055 0.000 1.077 89 S HN -0.603 7.629 8.310 -0.018 0.066 0.485 90 T N -1.802 112.767 114.554 0.024 0.000 3.163 90 T HA 0.140 4.503 4.350 0.022 0.000 0.252 90 T C -0.114 174.608 174.700 0.037 0.000 1.056 90 T CA -0.465 61.650 62.100 0.025 0.000 0.947 90 T CB 0.276 69.153 68.868 0.015 0.000 1.016 90 T HN 0.186 8.440 8.240 0.022 0.000 0.554 91 D N 1.815 122.245 120.400 0.050 0.000 2.530 91 D HA 0.111 4.780 4.640 0.047 0.000 0.282 91 D C -1.576 174.771 176.300 0.078 0.000 1.204 91 D CA -0.863 53.172 54.000 0.057 0.000 1.093 91 D CB 1.488 42.321 40.800 0.057 0.000 1.154 91 D HN -0.611 7.773 8.370 0.053 0.018 0.593 92 Q N -0.513 119.335 119.800 0.080 0.000 2.323 92 Q HA -0.066 4.436 4.340 0.113 -0.094 0.257 92 Q C -0.327 175.753 176.000 0.134 0.000 1.022 92 Q CA 0.320 56.183 55.803 0.100 0.000 0.919 92 Q CB 0.293 29.074 28.738 0.072 0.000 1.220 92 Q HN 0.078 8.388 8.270 0.067 0.000 0.427 93 Q N 8.787 128.713 119.800 0.210 0.000 2.323 93 Q HA 0.072 4.543 4.340 0.219 0.000 0.257 93 Q C -1.085 175.073 176.000 0.264 0.000 1.022 93 Q CA -0.343 55.631 55.803 0.284 0.000 0.919 93 Q CB 0.598 29.598 28.738 0.436 0.000 1.220 93 Q HN 0.275 8.685 8.270 0.234 0.000 0.427 94 T N 8.432 123.081 114.554 0.159 0.000 2.770 94 T HA 0.479 5.017 4.350 0.034 -0.168 0.297 94 T C -1.670 173.083 174.700 0.089 0.000 0.997 94 T CA -0.220 61.931 62.100 0.085 0.000 0.949 94 T CB 0.533 69.439 68.868 0.064 0.000 0.941 94 T HN 0.160 8.487 8.240 0.145 0.000 0.457 95 V N 8.078 128.033 119.914 0.068 0.000 2.349 95 V HA 0.254 4.565 4.120 0.124 -0.116 0.284 95 V C -2.294 173.830 176.094 0.052 0.000 1.014 95 V CA -1.691 60.661 62.300 0.086 0.000 0.826 95 V CB 0.970 32.800 31.823 0.012 0.000 1.009 95 V HN 1.030 9.227 8.190 0.012 0.000 0.431 96 D N 8.748 129.161 120.400 0.022 0.000 2.359 96 D HA 0.303 4.929 4.640 -0.224 -0.121 0.230 96 D C -1.392 174.655 176.300 -0.423 0.000 1.118 96 D CA -1.498 52.387 54.000 -0.191 0.000 0.844 96 D CB 1.119 41.840 40.800 -0.131 0.000 1.059 96 D HN 0.606 9.043 8.370 0.111 0.000 0.493 97 V N 6.154 125.812 119.914 -0.427 0.000 2.427 97 V HA 0.011 3.969 4.120 -0.269 0.000 0.286 97 V C -1.505 174.169 176.094 -0.701 0.000 1.034 97 V CA -0.546 61.485 62.300 -0.448 0.000 0.893 97 V CB 1.407 33.064 31.823 -0.276 0.000 0.982 97 V HN 0.782 8.655 8.190 -0.343 0.111 0.452 98 Y N 5.103 125.289 120.300 -0.190 0.000 2.328 98 Y HA 0.241 4.865 4.550 -0.080 -0.122 0.337 98 Y C -1.031 174.777 175.900 -0.155 0.000 0.966 98 Y CA -2.235 55.795 58.100 -0.115 0.000 1.136 98 Y CB 1.083 39.557 38.460 0.025 0.000 1.170 98 Y HN 0.910 8.960 8.280 -0.206 0.106 0.470 99 F N 2.691 122.865 119.950 0.374 0.000 2.361 99 F HA 0.494 5.353 4.527 0.317 -0.142 0.364 99 F C -1.163 174.896 175.800 0.432 0.000 1.117 99 F CA -2.066 56.152 58.000 0.363 0.000 1.071 99 F CB 1.225 40.437 39.000 0.353 0.000 1.188 99 F HN 1.167 9.527 8.300 0.292 0.115 0.464 100 Q N 5.267 125.405 119.800 0.563 0.000 2.314 100 Q HA 0.392 5.006 4.340 0.456 0.000 0.259 100 Q C -1.494 174.770 176.000 0.441 0.000 0.951 100 Q CA -1.377 54.706 55.803 0.467 0.000 0.909 100 Q CB 3.307 32.255 28.738 0.351 0.000 1.236 100 Q HN 0.769 9.365 8.270 0.543 0.000 0.444 101 D N 6.472 127.112 120.400 0.400 0.000 2.294 101 D HA 0.243 4.734 4.640 -0.248 0.000 0.250 101 D C 0.964 177.293 176.300 0.049 0.000 1.058 101 D CA -1.308 52.760 54.000 0.112 0.000 0.950 101 D CB 2.134 43.133 40.800 0.332 0.000 1.158 101 D HN 0.404 9.063 8.370 0.482 0.000 0.453 102 S N 3.042 118.618 115.700 -0.207 0.000 2.423 102 S HA -0.134 4.311 4.470 -0.041 0.000 0.231 102 S C 0.600 175.058 174.600 -0.237 0.000 1.014 102 S CA 2.317 60.376 58.200 -0.235 0.000 0.965 102 S CB 0.221 63.136 63.200 -0.475 0.000 0.785 102 S HN 0.438 8.470 8.310 -0.462 0.000 0.495 103 F N -1.592 118.377 119.950 0.032 0.000 2.780 103 F HA -0.044 4.514 4.527 0.052 0.000 0.299 103 F C 0.523 176.378 175.800 0.091 0.000 1.146 103 F CA 0.164 58.205 58.000 0.068 0.000 1.428 103 F CB 0.578 39.633 39.000 0.092 0.000 1.115 103 F HN -0.693 7.910 8.300 0.090 -0.249 0.583 104 G N -2.539 106.404 108.800 0.238 0.000 2.163 104 G HA2 -0.268 3.777 3.960 0.142 0.000 0.213 104 G HA3 -0.268 3.786 3.960 0.155 0.000 0.213 104 G C -1.313 173.714 174.900 0.212 0.000 0.991 104 G CA -0.654 44.555 45.100 0.183 0.000 0.653 104 G HN -0.446 7.796 8.290 0.217 0.178 0.518 105 Q N 0.904 120.890 119.800 0.309 0.000 2.279 105 Q HA 0.126 4.584 4.340 0.197 0.000 0.256 105 Q C -1.834 174.378 176.000 0.354 0.000 0.937 105 Q CA -0.622 55.362 55.803 0.303 0.000 0.933 105 Q CB 1.159 30.117 28.738 0.366 0.000 1.189 105 Q HN -0.452 8.046 8.270 0.381 0.000 0.417 106 L N 6.937 128.301 121.223 0.236 0.000 2.287 106 L HA 0.524 5.231 4.340 0.372 -0.143 0.287 106 L C -1.390 175.616 176.870 0.228 0.000 1.022 106 L CA -1.007 53.993 54.840 0.267 0.000 0.814 106 L CB 1.913 44.079 42.059 0.178 0.000 1.217 106 L HN 0.430 8.756 8.230 0.160 0.000 0.420 107 Q N 7.668 127.676 119.800 0.346 0.000 2.394 107 Q HA 0.371 4.781 4.340 0.116 0.000 0.259 107 Q C -1.955 174.227 176.000 0.304 0.000 1.021 107 Q CA -1.736 54.229 55.803 0.271 0.000 0.805 107 Q CB 2.013 30.957 28.738 0.345 0.000 1.226 107 Q HN 1.001 9.467 8.270 0.509 0.109 0.476 108 Q N 5.001 124.906 119.800 0.174 0.000 2.293 108 Q HA 0.807 5.375 4.340 0.025 -0.213 0.261 108 Q C -0.763 175.200 176.000 -0.062 0.000 0.960 108 Q CA -1.857 53.989 55.803 0.072 0.000 0.882 108 Q CB 1.910 30.744 28.738 0.160 0.000 1.275 108 Q HN 0.309 8.656 8.270 0.128 0.000 0.445 109 L N 5.774 126.874 121.223 -0.205 0.000 2.377 109 L HA 0.398 4.521 4.340 -0.362 0.000 0.270 109 L C -0.947 175.537 176.870 -0.643 0.000 0.991 109 L CA -1.034 53.560 54.840 -0.409 0.000 0.851 109 L CB 2.004 43.867 42.059 -0.325 0.000 1.218 109 L HN 1.060 9.015 8.230 -0.273 0.112 0.420 110 T N 6.932 121.140 114.554 -0.577 0.000 2.727 110 T HA 0.195 4.514 4.350 -0.353 -0.181 0.298 110 T C -0.857 173.490 174.700 -0.588 0.000 0.942 110 T CA 0.487 62.317 62.100 -0.449 0.000 0.997 110 T CB -0.006 68.714 68.868 -0.246 0.000 0.917 110 T HN 0.405 8.365 8.240 -0.467 0.000 0.487 111 F N 8.208 127.981 119.950 -0.295 0.000 2.415 111 F HA 0.172 4.426 4.527 -0.455 0.000 0.348 111 F C -1.048 174.362 175.800 -0.649 0.000 1.119 111 F CA -1.126 56.546 58.000 -0.546 0.000 1.069 111 F CB 1.629 40.175 39.000 -0.756 0.000 1.124 111 F HN 0.976 9.067 8.300 -0.166 0.109 0.472 112 S N 3.858 119.313 115.700 -0.409 0.000 2.461 112 S HA 0.380 4.855 4.470 -0.200 -0.125 0.322 112 S C -1.095 173.315 174.600 -0.318 0.000 1.063 112 S CA -0.932 57.099 58.200 -0.282 0.000 1.120 112 S CB 0.508 63.631 63.200 -0.129 0.000 0.968 112 S HN 0.310 8.421 8.310 -0.331 0.000 0.467 113 F N 4.287 124.275 119.950 0.063 0.000 2.397 113 F HA 0.056 4.620 4.527 0.062 0.000 0.331 113 F C 0.288 176.125 175.800 0.061 0.000 1.090 113 F CA -0.858 57.182 58.000 0.067 0.000 1.065 113 F CB 1.964 41.020 39.000 0.094 0.000 1.184 113 F HN 0.786 8.981 8.300 0.009 0.111 0.499 114 N N 0.303 119.150 118.700 0.244 0.000 2.753 114 N HA -0.400 4.463 4.740 0.121 -0.050 0.252 114 N C -1.820 173.747 175.510 0.095 0.000 1.071 114 N CA 0.626 53.763 53.050 0.145 0.000 0.690 114 N CB -0.970 37.600 38.487 0.138 0.000 0.906 114 N HN 0.158 8.598 8.380 0.269 0.101 0.552 115 N N -1.357 117.386 118.700 0.072 0.000 2.482 115 N HA 0.082 4.848 4.740 0.042 0.000 0.279 115 N C -2.302 173.229 175.510 0.035 0.000 1.182 115 N CA -0.155 52.921 53.050 0.043 0.000 0.969 115 N CB 2.792 41.293 38.487 0.024 0.000 1.201 115 N HN -0.098 8.330 8.380 0.080 0.000 0.523 116 D N -0.340 120.075 120.400 0.025 0.000 2.964 116 D HA 0.329 4.982 4.640 0.020 0.000 0.234 116 D C -0.436 175.873 176.300 0.014 0.000 1.223 116 D CA -0.032 53.980 54.000 0.021 0.000 0.889 116 D CB 3.341 44.154 40.800 0.022 0.000 1.609 116 D HN 0.302 8.685 8.370 0.023 0.000 0.523 117 S N 2.541 118.247 115.700 0.011 0.000 2.577 117 S HA 0.179 4.653 4.470 0.007 0.000 0.219 117 S C -0.237 174.369 174.600 0.009 0.000 0.962 117 S CA 0.051 58.256 58.200 0.008 0.000 0.921 117 S CB 0.190 63.393 63.200 0.005 0.000 0.789 117 S HN 0.258 8.574 8.310 0.011 0.000 0.497 118 S N 2.364 118.070 115.700 0.011 0.000 3.756 118 S HA -0.343 4.302 4.470 0.012 -0.168 0.640 118 S C -1.090 173.517 174.600 0.010 0.000 2.059 118 S CA 1.088 59.294 58.200 0.011 0.000 2.224 118 S CB -0.244 62.962 63.200 0.011 0.000 0.327 118 S HN -0.306 8.215 8.310 0.012 -0.204 1.789 119 K N -3.897 116.510 120.400 0.011 0.000 3.162 119 K HA -0.363 3.965 4.320 0.013 0.000 0.268 119 K C 0.821 177.427 176.600 0.010 0.000 1.062 119 K CA 0.800 57.094 56.287 0.012 0.000 0.769 119 K CB -1.283 31.224 32.500 0.012 0.000 1.274 119 K HN 0.384 8.641 8.250 0.012 0.000 0.478 120 E N -1.446 118.760 120.200 0.010 0.000 2.068 120 E HA -0.378 3.978 4.350 0.009 0.000 0.207 120 E C 1.057 177.659 176.600 0.003 0.000 1.032 120 E CA 3.004 59.410 56.400 0.009 0.000 0.839 120 E CB -0.278 29.428 29.700 0.010 0.000 0.758 120 E HN 0.543 8.910 8.360 0.011 0.000 0.457 121 E N -4.357 115.842 120.200 -0.002 0.000 2.498 121 E HA 0.054 4.380 4.350 -0.040 0.000 0.203 121 E C 0.960 177.552 176.600 -0.013 0.000 1.013 121 E CA 0.245 56.629 56.400 -0.026 0.000 0.927 121 E CB 0.066 29.747 29.700 -0.033 0.000 1.012 121 E HN 0.013 8.375 8.360 0.004 0.000 0.482 122 E N -0.571 119.634 120.200 0.009 0.000 2.204 122 E HA -0.190 4.178 4.350 0.032 0.000 0.194 122 E C 0.107 176.723 176.600 0.026 0.000 0.989 122 E CA 1.590 58.003 56.400 0.022 0.000 0.824 122 E CB -0.020 29.693 29.700 0.022 0.000 0.756 122 E HN -0.131 8.073 8.360 0.009 0.161 0.477 123 L N 1.027 122.261 121.223 0.019 0.000 2.454 123 L HA -0.082 4.279 4.340 0.035 0.000 0.284 123 L C -0.327 176.566 176.870 0.040 0.000 1.139 123 L CA 0.090 54.947 54.840 0.028 0.000 0.911 123 L CB -0.709 41.361 42.059 0.018 0.000 1.262 123 L HN -0.662 7.567 8.230 0.012 0.008 0.453 124 E N 5.521 125.758 120.200 0.062 0.000 1.858 124 E HA -0.127 4.250 4.350 0.045 0.000 0.278 124 E C -0.433 176.236 176.600 0.114 0.000 1.172 124 E CA 0.486 56.939 56.400 0.087 0.000 1.127 124 E CB -1.548 28.227 29.700 0.125 0.000 1.084 124 E HN 0.479 8.876 8.360 0.062 0.000 0.455 125 H N 5.100 124.152 119.070 -0.029 0.000 2.369 125 H HA 0.259 4.828 4.556 0.021 0.000 0.228 125 H C -0.840 174.438 175.328 -0.084 0.000 1.548 125 H CA -1.087 54.941 56.048 -0.035 0.000 1.275 125 H CB -0.577 29.144 29.762 -0.068 0.000 1.549 125 H HN -0.095 8.183 8.280 0.086 0.054 0.542 126 H N 0.139 119.167 119.070 -0.070 0.000 2.495 126 H HA -0.150 4.453 4.556 0.079 0.000 0.287 126 H C -0.539 174.794 175.328 0.009 0.000 1.033 126 H CA 1.011 57.067 56.048 0.014 0.000 1.307 126 H CB 0.563 30.360 29.762 0.057 0.000 1.401 126 H HN -0.157 8.152 8.280 0.103 0.032 0.555 127 H N 0.088 119.096 119.070 -0.103 0.000 3.015 127 H HA -0.093 4.501 4.556 0.063 0.000 0.268 127 H C -0.550 174.721 175.328 -0.095 0.000 1.113 127 H CA -0.251 55.754 56.048 -0.072 0.000 1.479 127 H CB -0.612 29.070 29.762 -0.134 0.000 1.493 127 H HN -0.225 7.969 8.280 -0.079 0.039 0.486 128 H N 5.747 124.661 119.070 -0.260 0.000 2.472 128 H HA 0.272 4.782 4.556 -0.078 0.000 0.335 128 H C -0.242 174.894 175.328 -0.320 0.000 1.136 128 H CA -0.652 55.276 56.048 -0.201 0.000 1.264 128 H CB 1.925 31.622 29.762 -0.108 0.000 1.486 128 H HN 0.017 8.316 8.280 0.031 0.000 0.517 129 H N 1.394 120.421 119.070 -0.072 0.000 2.737 129 H HA 0.195 4.687 4.556 -0.107 0.000 0.358 129 H C -1.308 174.063 175.328 0.072 0.000 1.187 129 H CA -1.090 54.931 56.048 -0.044 0.000 1.221 129 H CB 1.367 31.128 29.762 -0.002 0.000 1.799 129 H HN 0.098 8.264 8.280 -0.189 0.000 0.568 130 H N 0.000 119.135 119.070 0.109 0.000 2.539 130 H HA 0.000 4.529 4.556 -0.046 0.000 0.296 130 H CA 0.000 56.080 56.048 0.053 0.000 1.023 130 H CB 0.000 29.795 29.762 0.054 0.000 1.292 130 H HN 0.000 8.499 8.280 0.366 0.000 0.496