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 2crm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVVE FTTCPDKPGI PVKPSVKGKI HSHSFKITWD PPKDNGGATI DATA SEQUENCE NKYVVEMAEG SNGNKWEMIY SGATREHLCD RLNPGCFYRL RVYCISDGGQ DATA SEQUENCE SAVSESLLVQ TPAVSGPSSG 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 3.948 3.960 -0.019 0.000 0.244 1 G C 0.000 174.883 174.900 -0.028 0.000 0.946 1 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 2 S N 1.314 116.998 115.700 -0.026 0.000 2.568 2 S HA 0.329 4.778 4.470 -0.035 0.000 0.293 2 S C 1.142 175.728 174.600 -0.023 0.000 1.089 2 S CA -0.549 57.633 58.200 -0.030 0.000 0.945 2 S CB 3.011 66.191 63.200 -0.034 0.000 1.077 2 S HN -0.061 8.236 8.310 -0.022 0.000 0.485 3 S N 3.079 118.764 115.700 -0.023 0.000 2.359 3 S HA -0.227 4.236 4.470 -0.012 0.000 0.223 3 S C 1.200 175.791 174.600 -0.014 0.000 1.039 3 S CA 0.890 59.080 58.200 -0.017 0.000 1.042 3 S CB 0.082 63.271 63.200 -0.019 0.000 0.915 3 S HN 0.368 8.661 8.310 -0.028 0.000 0.439 4 G N 1.082 109.871 108.800 -0.019 0.000 2.356 4 G HA2 -0.319 3.628 3.960 -0.021 0.000 0.296 4 G HA3 -0.319 3.633 3.960 -0.014 0.000 0.296 4 G C -0.399 174.493 174.900 -0.012 0.000 1.022 4 G CA 0.121 45.211 45.100 -0.017 0.000 0.961 4 G HN 0.133 8.409 8.290 -0.024 0.000 0.510 5 S N -1.883 113.807 115.700 -0.017 0.000 3.486 5 S HA -0.461 3.998 4.470 -0.018 0.000 0.371 5 S C -0.874 173.734 174.600 0.013 0.000 1.001 5 S CA 1.248 59.440 58.200 -0.012 0.000 1.164 5 S CB -0.722 62.461 63.200 -0.028 0.000 0.911 5 S HN 0.278 8.567 8.310 -0.023 0.008 0.472 6 S N 0.977 116.685 115.700 0.013 0.000 2.638 6 S HA 0.215 4.704 4.470 0.030 0.000 0.302 6 S C 0.146 174.761 174.600 0.024 0.000 1.096 6 S CA -0.121 58.091 58.200 0.021 0.000 0.953 6 S CB 2.155 65.361 63.200 0.011 0.000 1.107 6 S HN -0.497 7.714 8.310 0.005 0.102 0.503 7 G N 2.598 111.414 108.800 0.026 0.000 4.951 7 G HA2 -0.346 3.625 3.960 0.018 0.000 0.295 7 G HA3 -0.346 3.626 3.960 0.019 0.000 0.295 7 G C -0.548 174.373 174.900 0.035 0.000 1.540 7 G CA 0.327 45.441 45.100 0.024 0.000 1.044 7 G HN 0.181 8.486 8.290 0.026 0.000 0.731 8 V N 4.748 124.688 119.914 0.043 0.000 2.681 8 V HA -0.140 4.006 4.120 0.044 0.000 0.306 8 V C 0.081 176.231 176.094 0.092 0.000 1.077 8 V CA 1.022 63.358 62.300 0.061 0.000 1.224 8 V CB 0.563 32.428 31.823 0.070 0.000 0.879 8 V HN -0.054 8.158 8.190 0.036 0.000 0.494 9 V N 4.522 124.474 119.914 0.063 0.000 3.155 9 V HA 0.435 4.609 4.120 0.089 0.000 0.313 9 V C -0.995 175.074 176.094 -0.042 0.000 1.162 9 V CA -1.958 60.362 62.300 0.032 0.000 1.048 9 V CB 1.867 33.685 31.823 -0.008 0.000 1.092 9 V HN -0.437 7.778 8.190 0.041 0.000 0.447 10 E N -1.400 118.675 120.200 -0.208 0.000 2.228 10 E HA -0.389 3.672 4.350 -0.483 0.000 0.213 10 E C -1.271 175.177 176.600 -0.253 0.000 1.282 10 E CA 0.280 56.494 56.400 -0.310 0.000 0.707 10 E CB -2.050 27.556 29.700 -0.156 0.000 1.150 10 E HN 0.248 8.468 8.360 -0.232 0.000 0.362 11 F N -4.010 115.938 119.950 -0.003 0.000 2.514 11 F HA -0.093 4.432 4.527 -0.003 0.000 0.309 11 F C 0.258 176.057 175.800 -0.003 0.000 1.279 11 F CA -0.594 57.404 58.000 -0.003 0.000 1.304 11 F CB 0.251 39.249 39.000 -0.003 0.000 1.223 11 F HN -0.493 7.270 8.300 -0.896 0.000 0.563 12 T N 2.431 117.177 114.554 0.320 0.000 3.186 12 T HA 0.123 4.584 4.350 0.184 0.000 0.320 12 T C -1.006 173.792 174.700 0.164 0.000 0.955 12 T CA -0.317 61.897 62.100 0.190 0.000 1.030 12 T CB 0.776 69.695 68.868 0.086 0.000 1.013 12 T HN -0.095 8.341 8.240 0.326 0.000 0.454 13 T N 2.925 117.581 114.554 0.171 0.000 3.479 13 T HA -0.291 4.107 4.350 0.081 0.000 0.396 13 T C -0.284 174.442 174.700 0.044 0.000 0.768 13 T CA 1.259 63.411 62.100 0.087 0.000 1.954 13 T CB -1.509 67.393 68.868 0.057 0.000 1.731 13 T HN 0.276 8.653 8.240 0.228 0.000 0.661 14 C N -0.315 118.999 119.300 0.023 0.000 2.601 14 C HA 0.093 4.556 4.460 0.005 0.000 0.409 14 C C -1.317 173.638 174.990 -0.058 0.000 1.293 14 C CA -2.789 56.215 59.018 -0.022 0.000 2.101 14 C CB 1.444 29.153 27.740 -0.052 0.000 2.639 14 C HN -0.218 8.039 8.230 0.044 -0.000 0.592 15 P HA -0.015 4.384 4.420 -0.035 0.000 0.273 15 P C -1.810 175.455 177.300 -0.058 0.000 1.250 15 P CA -0.188 62.888 63.100 -0.040 0.000 0.793 15 P CB 0.585 32.271 31.700 -0.025 0.000 1.011 16 D N -0.634 119.737 120.400 -0.049 0.000 2.348 16 D HA -0.038 4.559 4.640 -0.072 0.000 0.249 16 D C -0.016 176.261 176.300 -0.039 0.000 1.110 16 D CA -0.762 53.207 54.000 -0.052 0.000 0.967 16 D CB 1.555 42.329 40.800 -0.043 0.000 1.139 16 D HN 0.092 8.439 8.370 -0.037 0.000 0.466 17 K N 1.416 121.792 120.400 -0.040 0.000 2.436 17 K HA 0.047 4.349 4.320 -0.030 0.000 0.275 17 K C -1.143 175.447 176.600 -0.017 0.000 0.999 17 K CA -1.164 55.105 56.287 -0.030 0.000 0.980 17 K CB -1.303 31.178 32.500 -0.031 0.000 0.919 17 K HN 0.172 8.394 8.250 -0.047 0.000 0.484 18 P HA 0.080 4.503 4.420 0.004 0.000 0.275 18 P C -0.218 177.090 177.300 0.013 0.000 1.270 18 P CA -0.568 62.533 63.100 0.003 0.000 0.791 18 P CB 0.646 32.346 31.700 0.001 0.000 1.089 19 G N -2.346 106.473 108.800 0.032 0.000 2.537 19 G HA2 0.354 4.329 3.960 0.025 0.000 0.323 19 G HA3 0.354 4.339 3.960 0.042 0.000 0.323 19 G C -0.780 174.158 174.900 0.063 0.000 1.207 19 G CA -1.182 43.941 45.100 0.039 0.000 0.976 19 G HN -0.137 8.176 8.290 0.039 0.000 0.487 20 I N 1.202 121.806 120.570 0.057 0.000 2.496 20 I HA 0.057 4.278 4.170 0.085 0.000 0.285 20 I C -0.899 175.279 176.117 0.102 0.000 1.080 20 I CA -1.706 59.637 61.300 0.072 0.000 1.404 20 I CB 0.082 38.106 38.000 0.040 0.000 1.403 20 I HN 0.096 8.331 8.210 0.041 0.000 0.539 21 P HA -0.009 4.536 4.420 0.209 0.000 0.272 21 P C -1.111 176.263 177.300 0.125 0.000 1.230 21 P CA -0.944 62.266 63.100 0.183 0.000 0.788 21 P CB 0.591 32.441 31.700 0.249 0.000 0.949 22 V N 1.073 121.074 119.914 0.145 0.000 2.599 22 V HA -0.240 3.931 4.120 0.085 0.000 0.300 22 V C 0.088 176.257 176.094 0.125 0.000 1.034 22 V CA 0.192 62.561 62.300 0.116 0.000 1.115 22 V CB -0.040 31.848 31.823 0.107 0.000 0.934 22 V HN -0.267 8.026 8.190 0.172 0.000 0.485 23 K N 7.792 128.241 120.400 0.082 0.000 2.569 23 K HA -0.156 4.191 4.320 0.045 0.000 0.280 23 K C -1.239 175.433 176.600 0.120 0.000 0.984 23 K CA -0.375 55.955 56.287 0.072 0.000 1.064 23 K CB -0.134 32.398 32.500 0.054 0.000 0.866 23 K HN 0.303 8.593 8.250 0.066 0.000 0.492 24 P HA -0.014 4.625 4.420 0.364 0.000 0.271 24 P C -1.381 176.009 177.300 0.151 0.000 1.233 24 P CA -0.136 63.095 63.100 0.219 0.000 0.764 24 P CB 0.050 31.853 31.700 0.172 0.000 0.825 25 S N 2.999 118.783 115.700 0.140 0.000 2.704 25 S HA 0.297 4.793 4.470 0.043 0.000 0.305 25 S C -0.771 173.854 174.600 0.043 0.000 1.107 25 S CA -1.118 57.121 58.200 0.064 0.000 0.993 25 S CB 2.918 66.143 63.200 0.042 0.000 1.110 25 S HN -0.367 8.049 8.310 0.177 0.000 0.534 26 V N 1.517 121.421 119.914 -0.017 0.000 2.614 26 V HA -0.092 4.138 4.120 -0.031 -0.129 0.291 26 V C -0.247 175.840 176.094 -0.011 0.000 1.049 26 V CA 0.499 62.772 62.300 -0.044 0.000 1.038 26 V CB 0.461 32.214 31.823 -0.116 0.000 0.980 26 V HN 0.142 8.315 8.190 -0.028 0.000 0.481 27 K N 7.288 127.692 120.400 0.006 0.000 2.502 27 K HA 0.212 4.524 4.320 -0.013 0.000 0.254 27 K C -0.548 176.053 176.600 0.001 0.000 0.947 27 K CA -0.838 55.445 56.287 -0.006 0.000 0.834 27 K CB 1.546 34.032 32.500 -0.023 0.000 1.112 27 K HN 0.136 8.404 8.250 0.030 0.000 0.427 28 G N 5.421 114.220 108.800 -0.003 0.000 2.578 28 G HA2 -0.323 3.637 3.960 0.000 0.000 0.232 28 G HA3 -0.323 3.641 3.960 0.006 0.000 0.232 28 G C -1.488 173.427 174.900 0.025 0.000 1.176 28 G CA -0.125 44.979 45.100 0.007 0.000 0.968 28 G HN 0.270 8.555 8.290 -0.008 0.000 0.583 29 K N 2.550 122.984 120.400 0.057 0.000 2.376 29 K HA 0.215 4.565 4.320 0.050 0.000 0.257 29 K C -0.728 175.968 176.600 0.160 0.000 0.939 29 K CA -1.099 55.242 56.287 0.091 0.000 0.809 29 K CB 1.207 33.774 32.500 0.112 0.000 1.121 29 K HN 0.052 8.336 8.250 0.056 0.000 0.425 30 I N 6.624 127.263 120.570 0.115 0.000 2.363 30 I HA -0.135 4.187 4.170 0.254 0.000 0.292 30 I C -0.260 175.964 176.117 0.177 0.000 1.075 30 I CA -0.141 61.258 61.300 0.165 0.000 1.333 30 I CB -0.290 37.742 38.000 0.053 0.000 1.415 30 I HN 0.334 8.577 8.210 0.055 0.000 0.502 31 H N 7.979 127.068 119.070 0.031 0.000 2.534 31 H HA 0.054 4.584 4.556 -0.042 0.000 0.364 31 H C 1.192 176.487 175.328 -0.056 0.000 1.328 31 H CA 0.058 56.080 56.048 -0.044 0.000 1.415 31 H CB 1.607 31.306 29.762 -0.105 0.000 1.573 31 H HN -0.190 8.292 8.280 0.337 0.000 0.601 32 S N -1.997 113.676 115.700 -0.045 0.000 2.414 32 S HA -0.315 4.155 4.470 0.000 0.000 0.238 32 S C -0.334 174.276 174.600 0.016 0.000 1.055 32 S CA 3.804 61.969 58.200 -0.057 0.000 1.174 32 S CB 0.374 63.492 63.200 -0.137 0.000 1.087 32 S HN 0.380 8.630 8.310 -0.099 0.000 0.428 33 H N -7.589 111.504 119.070 0.037 0.000 2.535 33 H HA 0.309 4.837 4.556 -0.047 0.000 0.232 33 H C -1.845 173.406 175.328 -0.130 0.000 1.405 33 H CA -2.470 53.551 56.048 -0.044 0.000 1.224 33 H CB -1.259 28.477 29.762 -0.043 0.000 1.763 33 H HN -0.041 7.773 8.280 -0.777 0.000 0.529 34 S N 0.120 115.737 115.700 -0.138 0.000 2.428 34 S HA 0.323 4.723 4.470 -0.384 -0.161 0.269 34 S C -2.012 172.509 174.600 -0.130 0.000 1.026 34 S CA 0.099 58.156 58.200 -0.238 0.000 1.019 34 S CB 0.898 63.974 63.200 -0.206 0.000 1.191 34 S HN -0.651 7.647 8.310 -0.020 0.000 0.429 35 F N 0.175 120.061 119.950 -0.107 0.000 2.601 35 F HA 0.497 4.973 4.527 -0.084 0.000 0.309 35 F C -2.307 173.428 175.800 -0.109 0.000 1.089 35 F CA -1.876 56.073 58.000 -0.086 0.000 0.940 35 F CB 2.941 41.915 39.000 -0.042 0.000 1.273 35 F HN -0.379 7.391 8.300 -0.882 0.000 0.450 36 K N 0.719 121.243 120.400 0.207 0.000 2.130 36 K HA 0.421 4.873 4.320 -0.013 -0.139 0.268 36 K C -1.058 175.661 176.600 0.198 0.000 0.983 36 K CA -1.066 55.276 56.287 0.090 0.000 0.893 36 K CB 2.193 34.674 32.500 -0.030 0.000 1.066 36 K HN 0.706 9.063 8.250 0.178 0.000 0.450 37 I N -0.868 119.815 120.570 0.189 0.000 2.533 37 I HA 0.959 5.395 4.170 0.165 -0.166 0.290 37 I C -1.947 174.287 176.117 0.194 0.000 1.056 37 I CA -2.006 59.437 61.300 0.238 0.000 1.057 37 I CB 3.631 41.853 38.000 0.370 0.000 1.240 37 I HN 0.190 8.571 8.210 0.128 -0.094 0.423 38 T N 6.879 121.485 114.554 0.087 0.000 2.848 38 T HA 0.597 4.773 4.350 -0.509 -0.132 0.285 38 T C -1.067 173.639 174.700 0.009 0.000 0.995 38 T CA -1.926 60.075 62.100 -0.165 0.000 0.970 38 T CB 2.282 71.008 68.868 -0.236 0.000 0.976 38 T HN 0.049 8.345 8.240 0.093 0.000 0.441 39 W N 6.346 127.587 121.300 -0.099 0.000 2.529 39 W HA 0.487 5.109 4.660 -0.063 0.000 0.321 39 W C -1.579 174.856 176.519 -0.140 0.000 1.047 39 W CA -2.386 54.896 57.345 -0.104 0.000 1.216 39 W CB 1.218 30.612 29.460 -0.110 0.000 1.357 39 W HN -0.353 7.134 8.180 -1.156 0.000 0.489 40 D N 3.933 124.351 120.400 0.030 0.000 2.382 40 D HA 0.060 4.633 4.640 -0.111 0.000 0.240 40 D C -0.824 175.486 176.300 0.016 0.000 1.146 40 D CA -0.474 53.509 54.000 -0.029 0.000 0.897 40 D CB 0.186 40.992 40.800 0.009 0.000 1.197 40 D HN 0.236 8.663 8.370 0.095 0.000 0.432 41 P HA 0.172 4.668 4.420 0.126 0.000 0.273 41 P C -1.840 175.530 177.300 0.116 0.000 1.250 41 P CA -1.600 61.549 63.100 0.081 0.000 0.793 41 P CB -0.264 31.477 31.700 0.068 0.000 1.011 42 P HA 0.068 4.557 4.420 0.115 0.000 0.269 42 P C 0.262 177.612 177.300 0.082 0.000 1.252 42 P CA -0.337 62.838 63.100 0.124 0.000 0.780 42 P CB 0.455 32.239 31.700 0.140 0.000 0.829 43 K N 3.095 123.532 120.400 0.062 0.000 2.211 43 K HA -0.189 4.156 4.320 0.042 0.000 0.203 43 K C 0.101 176.724 176.600 0.039 0.000 1.050 43 K CA 1.578 57.891 56.287 0.044 0.000 0.945 43 K CB -0.151 32.370 32.500 0.035 0.000 0.732 43 K HN 0.314 8.602 8.250 0.064 0.000 0.451 44 D N -0.968 119.457 120.400 0.041 0.000 2.502 44 D HA 0.107 4.764 4.640 0.028 0.000 0.301 44 D C -1.378 174.942 176.300 0.035 0.000 1.202 44 D CA -0.585 53.434 54.000 0.032 0.000 0.878 44 D CB -0.497 40.318 40.800 0.025 0.000 1.062 44 D HN -0.319 8.053 8.370 0.048 0.026 0.499 45 N N 1.316 120.039 118.700 0.039 0.000 2.475 45 N HA -0.116 4.650 4.740 0.043 0.000 0.267 45 N C 0.096 175.619 175.510 0.021 0.000 1.169 45 N CA 0.301 53.373 53.050 0.038 0.000 0.947 45 N CB 1.088 39.602 38.487 0.045 0.000 1.061 45 N HN -0.109 8.295 8.380 0.040 0.000 0.466 46 G N 2.008 110.817 108.800 0.015 0.000 2.379 46 G HA2 -0.138 3.824 3.960 0.002 0.000 0.287 46 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.287 46 G C 0.393 175.293 174.900 -0.000 0.000 1.422 46 G CA -0.242 44.859 45.100 0.003 0.000 1.081 46 G HN 0.086 8.387 8.290 0.018 0.000 0.569 47 G N -0.769 108.026 108.800 -0.009 0.000 3.414 47 G HA2 -0.057 3.900 3.960 -0.005 0.000 0.258 47 G HA3 -0.057 3.894 3.960 -0.015 0.000 0.258 47 G C -2.004 172.889 174.900 -0.011 0.000 1.348 47 G CA -0.398 44.696 45.100 -0.010 0.000 1.319 47 G HN 0.471 8.752 8.290 -0.014 0.000 0.555 48 A N -0.396 122.419 122.820 -0.008 0.000 2.498 48 A HA 0.341 4.654 4.320 -0.012 0.000 0.298 48 A C -1.710 175.869 177.584 -0.008 0.000 1.075 48 A CA -1.008 51.022 52.037 -0.011 0.000 0.714 48 A CB 2.745 21.735 19.000 -0.017 0.000 1.299 48 A HN -0.548 7.475 8.150 -0.003 0.124 0.407 49 T N 3.355 117.901 114.554 -0.013 0.000 2.756 49 T HA 0.155 4.503 4.350 -0.003 0.000 0.290 49 T C -0.438 174.241 174.700 -0.035 0.000 0.985 49 T CA -0.968 61.124 62.100 -0.013 0.000 0.955 49 T CB 0.666 69.530 68.868 -0.007 0.000 0.930 49 T HN 0.182 8.413 8.240 -0.015 0.000 0.451 50 I N 6.831 127.372 120.570 -0.049 0.000 3.156 50 I HA -0.472 3.606 4.170 -0.153 0.000 0.327 50 I C -0.251 175.791 176.117 -0.124 0.000 1.194 50 I CA 0.510 61.732 61.300 -0.131 0.000 1.473 50 I CB -1.029 36.857 38.000 -0.190 0.000 1.294 50 I HN 0.503 8.700 8.210 -0.021 0.000 0.548 51 N N 5.442 124.046 118.700 -0.161 0.000 2.606 51 N HA -0.019 4.676 4.740 -0.074 0.000 0.208 51 N C -1.233 174.202 175.510 -0.125 0.000 1.046 51 N CA 0.474 53.459 53.050 -0.108 0.000 0.891 51 N CB 2.946 41.387 38.487 -0.076 0.000 1.344 51 N HN 0.613 8.868 8.380 -0.209 0.000 0.437 52 K N -2.612 117.670 120.400 -0.198 0.000 2.568 52 K HA 0.167 4.526 4.320 -0.092 -0.094 0.273 52 K C -2.674 173.785 176.600 -0.236 0.000 0.951 52 K CA -0.367 55.828 56.287 -0.154 0.000 0.854 52 K CB 2.724 35.171 32.500 -0.088 0.000 1.424 52 K HN -0.814 7.289 8.250 -0.244 0.000 0.427 53 Y N 2.414 122.748 120.300 0.057 0.000 2.587 53 Y HA 0.338 5.033 4.550 0.003 -0.144 0.328 53 Y C -0.433 175.430 175.900 -0.062 0.000 0.980 53 Y CA -0.966 57.188 58.100 0.090 0.000 1.272 53 Y CB 0.729 39.454 38.460 0.442 0.000 1.094 53 Y HN 0.419 8.801 8.280 0.170 0.000 0.503 54 V N 4.866 124.635 119.914 -0.241 0.000 2.509 54 V HA 0.064 4.062 4.120 -0.203 0.000 0.284 54 V C -1.260 174.309 176.094 -0.874 0.000 1.047 54 V CA -0.410 61.637 62.300 -0.421 0.000 0.952 54 V CB 1.133 32.803 31.823 -0.255 0.000 0.988 54 V HN -0.155 7.851 8.190 -0.307 0.000 0.469 55 V N 5.596 125.288 119.914 -0.370 0.000 3.046 55 V HA 0.567 4.518 4.120 -0.501 -0.132 0.316 55 V C -1.208 174.917 176.094 0.051 0.000 1.104 55 V CA -2.178 59.955 62.300 -0.279 0.000 1.006 55 V CB 3.461 35.167 31.823 -0.194 0.000 1.058 55 V HN -0.424 7.682 8.190 -0.141 0.000 0.440 56 E N -0.157 120.161 120.200 0.197 0.000 2.367 56 E HA 0.466 4.982 4.350 0.277 0.000 0.273 56 E C -2.133 174.717 176.600 0.417 0.000 0.903 56 E CA -1.371 55.233 56.400 0.340 0.000 0.764 56 E CB 4.833 34.799 29.700 0.445 0.000 1.252 56 E HN -0.119 8.332 8.360 0.152 0.000 0.446 57 M N 2.262 122.097 119.600 0.390 0.000 2.457 57 M HA 0.819 5.713 4.480 0.412 -0.167 0.300 57 M C -2.541 173.831 176.300 0.121 0.000 1.141 57 M CA -1.303 54.194 55.300 0.329 0.000 0.901 57 M CB 4.728 37.491 32.600 0.271 0.000 1.687 57 M HN -0.063 8.427 8.290 0.333 0.000 0.449 58 A N 3.164 125.919 122.820 -0.107 0.000 2.423 58 A HA 0.918 5.152 4.320 -0.414 -0.163 0.304 58 A C -1.341 176.065 177.584 -0.297 0.000 1.104 58 A CA -2.218 49.519 52.037 -0.500 0.000 0.757 58 A CB 3.896 22.014 19.000 -1.470 0.000 1.313 58 A HN 0.972 9.058 8.150 0.062 0.102 0.423 59 E N 2.520 122.512 120.200 -0.347 0.000 2.161 59 E HA -0.188 3.812 4.350 -0.582 0.000 0.263 59 E C 0.420 176.800 176.600 -0.367 0.000 1.185 59 E CA 1.067 57.229 56.400 -0.397 0.000 0.938 59 E CB -0.681 28.854 29.700 -0.276 0.000 1.023 59 E HN 0.464 8.606 8.360 -0.363 0.000 0.433 60 G N 6.227 114.761 108.800 -0.442 0.000 2.629 60 G HA2 -0.397 3.638 3.960 -0.005 0.000 0.335 60 G HA3 -0.397 3.503 3.960 -0.073 0.016 0.335 60 G C -0.183 174.650 174.900 -0.111 0.000 1.347 60 G CA 0.645 45.659 45.100 -0.144 0.000 0.979 60 G HN -0.280 7.510 8.290 -0.833 0.000 0.534 61 S N 1.106 116.748 115.700 -0.096 0.000 2.315 61 S HA -0.090 4.325 4.470 -0.092 0.000 0.211 61 S C 0.279 174.819 174.600 -0.100 0.000 1.029 61 S CA 1.888 60.019 58.200 -0.115 0.000 0.956 61 S CB 0.180 63.278 63.200 -0.170 0.000 0.918 61 S HN 0.187 8.465 8.310 -0.053 0.000 0.470 62 N N 1.841 120.489 118.700 -0.086 0.000 2.453 62 N HA -0.091 4.611 4.740 -0.064 0.000 0.253 62 N C 0.105 175.548 175.510 -0.111 0.000 1.252 62 N CA 0.853 53.858 53.050 -0.077 0.000 0.917 62 N CB -0.205 38.250 38.487 -0.052 0.000 1.117 62 N HN -0.216 8.120 8.380 -0.074 0.000 0.442 63 G N -0.398 108.341 108.800 -0.101 0.000 2.851 63 G HA2 -0.252 3.651 3.960 -0.095 0.000 0.272 63 G HA3 -0.252 3.625 3.960 -0.138 0.000 0.272 63 G C -0.900 173.882 174.900 -0.197 0.000 1.100 63 G CA -0.270 44.753 45.100 -0.128 0.000 1.197 63 G HN 0.024 8.270 8.290 -0.073 0.000 0.561 64 N N 0.477 119.089 118.700 -0.147 0.000 2.399 64 N HA -0.252 4.295 4.740 -0.321 0.000 0.284 64 N C -0.602 174.750 175.510 -0.265 0.000 1.283 64 N CA 0.389 53.327 53.050 -0.187 0.000 0.972 64 N CB -0.053 38.449 38.487 0.024 0.000 1.328 64 N HN 0.151 8.481 8.380 -0.084 0.000 0.486 65 K N 5.456 125.514 120.400 -0.569 0.000 2.668 65 K HA 0.298 4.510 4.320 -0.180 0.000 0.246 65 K C -2.387 173.894 176.600 -0.533 0.000 0.976 65 K CA -0.276 55.781 56.287 -0.383 0.000 0.902 65 K CB 2.143 34.508 32.500 -0.225 0.000 1.172 65 K HN -0.321 7.408 8.250 -0.868 0.000 0.452 66 W N 3.108 124.426 121.300 0.030 0.000 2.411 66 W HA 0.422 5.281 4.660 0.063 -0.161 0.317 66 W C -0.174 176.373 176.519 0.047 0.000 1.030 66 W CA -1.315 56.057 57.345 0.045 0.000 1.239 66 W CB 1.496 30.975 29.460 0.031 0.000 1.304 66 W HN 0.127 8.381 8.180 0.123 0.000 0.437 67 E N 3.064 123.411 120.200 0.246 0.000 2.292 67 E HA 0.436 4.884 4.350 0.163 0.000 0.272 67 E C -0.817 175.884 176.600 0.167 0.000 0.881 67 E CA -1.277 55.224 56.400 0.168 0.000 0.754 67 E CB 4.464 34.226 29.700 0.104 0.000 1.201 67 E HN -0.076 8.432 8.360 0.246 0.000 0.425 68 M N 4.471 124.153 119.600 0.136 0.000 2.261 68 M HA -0.283 4.426 4.480 0.136 -0.147 0.350 68 M C 0.592 176.943 176.300 0.085 0.000 1.343 68 M CA 2.041 57.407 55.300 0.109 0.000 1.003 68 M CB 0.440 33.082 32.600 0.070 0.000 1.848 68 M HN 0.516 8.880 8.290 0.122 0.000 0.456 69 I N 1.255 121.867 120.570 0.070 0.000 4.433 69 I HA 0.210 4.425 4.170 0.076 0.000 0.322 69 I C -1.511 174.579 176.117 -0.046 0.000 1.284 69 I CA -0.376 60.959 61.300 0.058 0.000 1.269 69 I CB 2.334 40.410 38.000 0.126 0.000 1.219 69 I HN 0.023 8.274 8.210 0.067 0.000 0.436 70 Y N 0.793 120.930 120.300 -0.272 0.000 2.597 70 Y HA 0.210 4.584 4.550 -0.294 0.000 0.340 70 Y C -2.771 173.044 175.900 -0.141 0.000 1.097 70 Y CA -0.517 57.365 58.100 -0.364 0.000 1.037 70 Y CB 3.545 41.499 38.460 -0.842 0.000 1.305 70 Y HN -0.682 7.587 8.280 -0.019 0.000 0.463 71 S N 3.417 118.427 115.700 -1.150 0.000 2.592 71 S HA 0.238 4.340 4.470 -0.614 0.000 0.275 71 S C -1.402 172.665 174.600 -0.889 0.000 1.169 71 S CA -0.812 56.910 58.200 -0.796 0.000 0.958 71 S CB 2.405 65.402 63.200 -0.337 0.000 1.095 71 S HN 0.141 7.595 8.310 -1.426 0.000 0.471 72 G N 1.893 110.374 108.800 -0.532 0.000 2.455 72 G HA2 -0.047 3.834 3.960 -0.133 0.000 0.223 72 G HA3 -0.047 3.803 3.960 -0.184 0.000 0.223 72 G C -2.693 172.247 174.900 0.066 0.000 1.226 72 G CA 0.964 45.947 45.100 -0.195 0.000 0.948 72 G HN -0.322 7.747 8.290 -0.367 0.000 0.478 73 A N 0.356 123.282 122.820 0.176 0.000 1.988 73 A HA 0.448 4.951 4.320 0.306 0.000 0.201 73 A C -0.277 177.483 177.584 0.294 0.000 1.410 73 A CA 0.748 52.934 52.037 0.249 0.000 0.832 73 A CB 0.627 19.714 19.000 0.145 0.000 0.981 73 A HN 0.351 8.598 8.150 0.161 0.000 0.492 74 T N 1.754 116.438 114.554 0.216 0.000 2.718 74 T HA -0.233 4.116 4.350 -0.003 0.000 0.265 74 T C 0.589 175.236 174.700 -0.088 0.000 1.014 74 T CA 0.994 63.135 62.100 0.069 0.000 1.172 74 T CB 0.302 69.214 68.868 0.073 0.000 1.007 74 T HN -0.174 8.196 8.240 0.217 0.000 0.500 75 R N 4.105 124.367 120.500 -0.397 0.000 4.464 75 R HA -0.126 3.437 4.340 -1.295 0.000 0.229 75 R C -1.303 174.212 176.300 -1.309 0.000 1.916 75 R CA -0.325 55.119 56.100 -1.092 0.000 1.601 75 R CB -1.545 28.137 30.300 -1.030 0.000 1.315 75 R HN 0.511 8.605 8.270 -0.294 0.000 0.725 76 E N 0.755 120.425 120.200 -0.884 0.000 2.506 76 E HA 0.319 4.510 4.350 -0.657 -0.236 0.308 76 E C -1.996 174.386 176.600 -0.364 0.000 0.931 76 E CA -0.043 56.010 56.400 -0.579 0.000 0.800 76 E CB 2.389 31.868 29.700 -0.369 0.000 1.292 76 E HN -0.454 7.440 8.360 -0.592 0.111 0.401 77 H N 7.283 126.166 119.070 -0.311 0.000 2.851 77 H HA 0.351 4.618 4.556 -0.483 0.000 0.372 77 H C -2.158 173.082 175.328 -0.148 0.000 1.158 77 H CA -0.943 54.868 56.048 -0.396 0.000 1.159 77 H CB 3.945 33.294 29.762 -0.688 0.000 1.757 77 H HN 0.201 8.490 8.280 0.015 0.000 0.546 78 L N 5.797 126.453 121.223 -0.944 0.000 2.283 78 L HA 0.205 4.279 4.340 -0.443 0.000 0.287 78 L C -0.618 175.669 176.870 -0.971 0.000 1.073 78 L CA -0.341 54.070 54.840 -0.715 0.000 0.822 78 L CB 0.515 42.329 42.059 -0.409 0.000 1.186 78 L HN 0.360 8.109 8.230 -0.802 0.000 0.436 79 C N 10.227 129.141 119.300 -0.645 0.000 2.311 79 C HA 0.067 4.397 4.460 -0.217 0.000 0.357 79 C C -0.781 173.910 174.990 -0.498 0.000 1.086 79 C CA 0.425 59.160 59.018 -0.471 0.000 1.486 79 C CB -1.184 26.268 27.740 -0.479 0.000 1.974 79 C HN 0.374 8.292 8.230 -0.520 0.000 0.508 80 D N 3.548 123.780 120.400 -0.279 0.000 2.478 80 D HA 0.061 4.555 4.640 -0.244 0.000 0.274 80 D C 0.085 176.308 176.300 -0.130 0.000 1.234 80 D CA -0.988 52.895 54.000 -0.194 0.000 1.069 80 D CB 1.016 41.754 40.800 -0.104 0.000 1.113 80 D HN -0.443 7.810 8.370 -0.195 0.000 0.571 81 R N -4.452 116.014 120.500 -0.056 0.000 3.531 81 R HA -0.346 3.977 4.340 -0.028 0.000 0.280 81 R C -1.179 175.085 176.300 -0.060 0.000 1.130 81 R CA 0.735 56.813 56.100 -0.035 0.000 0.757 81 R CB -2.485 27.812 30.300 -0.005 0.000 1.218 81 R HN 0.316 8.574 8.270 -0.020 0.000 0.454 82 L N -2.589 118.565 121.223 -0.116 0.000 2.472 82 L HA 0.055 4.221 4.340 -0.289 0.000 0.256 82 L C -0.079 176.800 176.870 0.015 0.000 1.111 82 L CA -1.461 53.245 54.840 -0.223 0.000 0.800 82 L CB 2.194 43.969 42.059 -0.472 0.000 1.286 82 L HN -0.783 7.391 8.230 -0.067 0.016 0.479 83 N N -1.177 117.626 118.700 0.172 0.000 2.346 83 N HA 0.402 5.180 4.740 0.064 0.000 0.289 83 N C -2.626 173.024 175.510 0.233 0.000 1.027 83 N CA -2.490 50.684 53.050 0.207 0.000 0.864 83 N CB 2.877 41.507 38.487 0.238 0.000 1.370 83 N HN 0.058 8.535 8.380 0.162 0.000 0.481 84 P HA -0.045 4.579 4.420 0.147 -0.116 0.271 84 P C -0.034 177.315 177.300 0.081 0.000 1.218 84 P CA 0.003 63.191 63.100 0.146 0.000 0.780 84 P CB 0.726 32.521 31.700 0.159 0.000 0.901 85 G N -0.124 108.697 108.800 0.034 0.000 2.273 85 G HA2 -0.445 3.570 3.960 -0.069 0.000 0.280 85 G HA3 -0.445 3.503 3.960 -0.020 0.000 0.280 85 G C -0.737 174.125 174.900 -0.063 0.000 1.047 85 G CA 0.717 45.798 45.100 -0.031 0.000 0.869 85 G HN -0.114 8.077 8.290 0.038 0.122 0.502 86 C N -3.014 116.261 119.300 -0.043 0.000 3.241 86 C HA 0.246 4.615 4.460 -0.152 0.000 0.312 86 C C -1.342 173.617 174.990 -0.050 0.000 1.350 86 C CA -1.301 57.684 59.018 -0.055 0.000 1.415 86 C CB 3.137 30.916 27.740 0.066 0.000 1.770 86 C HN -0.499 7.741 8.230 0.017 0.000 0.466 87 F N 0.160 120.145 119.950 0.058 0.000 2.380 87 F HA -0.017 4.607 4.527 0.161 0.000 0.319 87 F C -0.750 175.060 175.800 0.016 0.000 1.113 87 F CA -0.339 57.707 58.000 0.077 0.000 1.056 87 F CB 1.335 40.337 39.000 0.003 0.000 1.289 87 F HN -0.000 8.344 8.300 0.075 0.000 0.515 88 Y N -3.065 117.434 120.300 0.332 0.000 2.424 88 Y HA 0.076 4.937 4.550 0.154 -0.219 0.323 88 Y C -1.550 174.472 175.900 0.203 0.000 1.174 88 Y CA -0.266 57.968 58.100 0.223 0.000 1.060 88 Y CB 3.622 42.246 38.460 0.272 0.000 1.314 88 Y HN 0.219 8.835 8.280 0.560 0.000 0.439 89 R N 2.134 122.788 120.500 0.257 0.000 2.393 89 R HA 0.347 4.993 4.340 0.281 -0.137 0.310 89 R C -1.954 174.595 176.300 0.415 0.000 0.968 89 R CA -0.893 55.376 56.100 0.281 0.000 0.867 89 R CB 2.601 33.033 30.300 0.220 0.000 1.124 89 R HN 0.093 8.442 8.270 0.132 0.000 0.450 90 L N 1.659 123.130 121.223 0.415 0.000 2.371 90 L HA 0.941 5.761 4.340 0.513 -0.172 0.262 90 L C -1.201 175.830 176.870 0.268 0.000 1.006 90 L CA -1.080 53.998 54.840 0.396 0.000 0.818 90 L CB 4.325 46.572 42.059 0.313 0.000 1.354 90 L HN -0.292 8.215 8.230 0.332 -0.077 0.415 91 R N -1.034 119.576 120.500 0.183 0.000 2.548 91 R HA 0.514 4.862 4.340 0.014 0.000 0.280 91 R C -2.582 173.714 176.300 -0.007 0.000 1.061 91 R CA -1.037 55.085 56.100 0.036 0.000 0.915 91 R CB 3.239 33.474 30.300 -0.108 0.000 1.210 91 R HN 0.403 8.818 8.270 0.241 0.000 0.442 92 V N 2.838 122.664 119.914 -0.146 0.000 2.667 92 V HA 0.502 4.272 4.120 -0.582 0.000 0.308 92 V C -1.496 174.527 176.094 -0.118 0.000 1.048 92 V CA -1.510 60.525 62.300 -0.441 0.000 0.928 92 V CB 3.418 34.614 31.823 -1.046 0.000 1.004 92 V HN 0.367 8.488 8.190 -0.115 0.000 0.444 93 Y N -1.088 119.104 120.300 -0.179 0.000 2.609 93 Y HA 0.456 4.991 4.550 -0.025 0.000 0.336 93 Y C -2.208 173.742 175.900 0.083 0.000 1.129 93 Y CA -2.234 55.840 58.100 -0.042 0.000 1.040 93 Y CB 2.328 40.743 38.460 -0.075 0.000 1.310 93 Y HN -0.063 7.707 8.280 -0.850 0.000 0.460 94 C N -0.743 118.673 119.300 0.192 0.000 2.376 94 C HA 0.556 5.030 4.460 -0.177 -0.120 0.335 94 C C -1.191 173.793 174.990 -0.010 0.000 1.229 94 C CA -3.065 55.945 59.018 -0.014 0.000 1.867 94 C CB 2.507 30.235 27.740 -0.021 0.000 2.319 94 C HN 0.727 9.085 8.230 0.214 0.000 0.515 95 I N 3.093 123.599 120.570 -0.107 0.000 2.441 95 I HA 0.288 4.459 4.170 0.003 0.000 0.295 95 I C -1.093 174.975 176.117 -0.080 0.000 0.994 95 I CA -0.782 60.490 61.300 -0.047 0.000 1.144 95 I CB 2.247 40.233 38.000 -0.023 0.000 1.314 95 I HN 0.190 8.252 8.210 -0.247 0.000 0.445 96 S N 3.390 119.062 115.700 -0.046 0.000 2.656 96 S HA 0.296 4.733 4.470 -0.054 0.000 0.273 96 S C -0.994 173.588 174.600 -0.029 0.000 1.168 96 S CA -1.802 56.371 58.200 -0.045 0.000 0.817 96 S CB 2.488 65.663 63.200 -0.042 0.000 1.146 96 S HN -0.070 8.224 8.310 -0.028 0.000 0.475 97 D N 3.598 123.982 120.400 -0.026 0.000 2.263 97 D HA -0.272 4.358 4.640 -0.016 0.000 0.193 97 D C 0.941 177.230 176.300 -0.018 0.000 1.013 97 D CA 2.767 56.756 54.000 -0.019 0.000 0.892 97 D CB -0.025 40.766 40.800 -0.015 0.000 0.909 97 D HN 0.647 9.001 8.370 -0.027 0.000 0.449 98 G N -1.260 107.527 108.800 -0.022 0.000 3.474 98 G HA2 -0.030 3.916 3.960 -0.023 0.000 0.269 98 G HA3 -0.030 3.914 3.960 -0.028 0.000 0.269 98 G C -0.698 174.189 174.900 -0.022 0.000 1.339 98 G CA -0.490 44.596 45.100 -0.024 0.000 1.258 98 G HN 0.080 8.334 8.290 -0.024 0.022 0.560 99 G N -0.542 108.246 108.800 -0.019 0.000 2.641 99 G HA2 -0.341 3.611 3.960 -0.013 0.000 0.254 99 G HA3 -0.341 3.606 3.960 -0.021 0.000 0.254 99 G C -1.522 173.371 174.900 -0.012 0.000 1.315 99 G CA -0.518 44.572 45.100 -0.017 0.000 0.907 99 G HN -0.321 7.845 8.290 -0.018 0.113 0.572 100 Q N 1.205 120.997 119.800 -0.013 0.000 2.222 100 Q HA 0.375 4.885 4.340 0.030 -0.152 0.252 100 Q C -0.554 175.427 176.000 -0.031 0.000 0.926 100 Q CA -0.209 55.594 55.803 0.001 0.000 0.899 100 Q CB 1.735 30.474 28.738 0.000 0.000 1.250 100 Q HN 0.194 8.451 8.270 -0.023 0.000 0.441 101 S N 5.199 120.893 115.700 -0.011 0.000 2.747 101 S HA 0.097 4.540 4.470 -0.044 0.000 0.300 101 S C -1.226 173.342 174.600 -0.053 0.000 1.121 101 S CA -1.100 57.084 58.200 -0.028 0.000 0.995 101 S CB 2.086 65.284 63.200 -0.004 0.000 1.113 101 S HN -0.374 7.954 8.310 0.030 0.000 0.547 102 A N 0.498 123.282 122.820 -0.060 0.000 2.632 102 A HA -0.097 4.150 4.320 -0.122 0.000 0.229 102 A C -0.774 176.766 177.584 -0.073 0.000 1.047 102 A CA 0.915 52.902 52.037 -0.083 0.000 0.754 102 A CB 0.264 19.229 19.000 -0.059 0.000 0.969 102 A HN 0.190 8.311 8.150 -0.049 0.000 0.509 103 V N -4.404 115.432 119.914 -0.130 0.000 3.036 103 V HA 0.131 4.255 4.120 0.007 0.000 0.308 103 V C -0.317 175.745 176.094 -0.053 0.000 1.070 103 V CA -1.373 60.871 62.300 -0.094 0.000 1.056 103 V CB 1.557 33.244 31.823 -0.227 0.000 1.084 103 V HN -0.194 7.892 8.190 -0.173 0.000 0.471 104 S N 2.693 118.383 115.700 -0.018 0.000 2.617 104 S HA 0.083 4.548 4.470 -0.008 0.000 0.269 104 S C 0.471 175.053 174.600 -0.029 0.000 1.292 104 S CA -0.389 57.802 58.200 -0.015 0.000 1.010 104 S CB 1.410 64.605 63.200 -0.007 0.000 0.944 104 S HN -0.150 8.170 8.310 0.017 0.000 0.536 105 E N 0.325 120.519 120.200 -0.010 0.000 2.516 105 E HA -0.195 4.146 4.350 -0.016 0.000 0.270 105 E C -0.542 176.069 176.600 0.018 0.000 1.130 105 E CA 1.013 57.412 56.400 -0.001 0.000 1.023 105 E CB 0.653 30.360 29.700 0.013 0.000 1.004 105 E HN 0.184 8.544 8.360 -0.001 0.000 0.463 106 S N -1.160 114.566 115.700 0.044 0.000 2.505 106 S HA 0.134 4.865 4.470 0.127 -0.186 0.276 106 S C -0.052 174.613 174.600 0.109 0.000 1.274 106 S CA -0.232 58.034 58.200 0.109 0.000 1.053 106 S CB 0.577 63.870 63.200 0.155 0.000 0.919 106 S HN 0.011 8.341 8.310 0.034 0.000 0.490 107 L N 5.942 127.249 121.223 0.139 0.000 2.302 107 L HA 0.244 4.636 4.340 0.087 0.000 0.285 107 L C -1.718 175.240 176.870 0.147 0.000 1.090 107 L CA -0.875 54.037 54.840 0.120 0.000 0.866 107 L CB 0.426 42.558 42.059 0.121 0.000 1.244 107 L HN 0.528 8.746 8.230 0.171 0.115 0.435 108 L N 8.416 129.710 121.223 0.118 0.000 2.283 108 L HA 0.340 5.037 4.340 0.208 -0.233 0.287 108 L C -0.447 176.516 176.870 0.154 0.000 1.073 108 L CA -0.446 54.487 54.840 0.155 0.000 0.822 108 L CB 0.571 42.686 42.059 0.093 0.000 1.186 108 L HN -0.131 8.151 8.230 0.088 0.000 0.436 109 V N 8.008 128.031 119.914 0.181 0.000 2.376 109 V HA 0.188 4.312 4.120 0.007 0.000 0.287 109 V C -1.976 174.204 176.094 0.143 0.000 1.015 109 V CA -1.245 61.077 62.300 0.036 0.000 0.834 109 V CB 2.187 33.816 31.823 -0.324 0.000 1.001 109 V HN -0.109 8.244 8.190 0.273 0.000 0.428 110 Q N 6.683 126.538 119.800 0.093 0.000 2.279 110 Q HA 0.135 4.629 4.340 -0.024 -0.168 0.256 110 Q C -0.011 175.986 176.000 -0.005 0.000 0.937 110 Q CA -0.772 55.022 55.803 -0.015 0.000 0.933 110 Q CB 0.710 29.361 28.738 -0.144 0.000 1.189 110 Q HN 0.209 8.525 8.270 0.078 0.000 0.417 111 T N 1.631 116.210 114.554 0.043 0.000 2.909 111 T HA 0.431 4.829 4.350 0.079 0.000 0.289 111 T C -1.296 173.414 174.700 0.016 0.000 1.005 111 T CA -3.211 58.934 62.100 0.075 0.000 1.084 111 T CB 0.194 69.154 68.868 0.155 0.000 0.975 111 T HN -0.013 8.261 8.240 0.056 0.000 0.509 112 P HA -0.030 4.376 4.420 -0.024 0.000 0.271 112 P C -1.507 175.795 177.300 0.003 0.000 1.226 112 P CA -0.402 62.693 63.100 -0.009 0.000 0.765 112 P CB 0.566 32.253 31.700 -0.022 0.000 0.835 113 A N 5.505 128.320 122.820 -0.009 0.000 2.350 113 A HA 0.158 4.490 4.320 0.020 0.000 0.293 113 A C -0.044 177.541 177.584 0.002 0.000 1.231 113 A CA -0.532 51.506 52.037 0.002 0.000 0.883 113 A CB 0.024 19.017 19.000 -0.011 0.000 1.133 113 A HN 0.017 8.154 8.150 -0.022 0.000 0.533 114 V N 1.284 121.207 119.914 0.015 0.000 2.715 114 V HA 0.022 4.139 4.120 -0.005 0.000 0.299 114 V C 0.027 176.125 176.094 0.007 0.000 1.054 114 V CA -0.663 61.642 62.300 0.008 0.000 1.077 114 V CB 0.458 32.294 31.823 0.021 0.000 0.972 114 V HN -0.071 8.140 8.190 0.034 0.000 0.484 115 S N 6.867 122.567 115.700 -0.000 0.000 3.024 115 S HA 0.103 4.573 4.470 -0.000 0.000 0.316 115 S C 0.080 174.682 174.600 0.004 0.000 1.197 115 S CA 0.805 59.005 58.200 -0.000 0.000 1.097 115 S CB -0.827 62.371 63.200 -0.004 0.000 1.471 115 S HN 0.334 8.641 8.310 -0.005 0.000 0.543 116 G N 4.621 113.425 108.800 0.007 0.000 2.788 116 G HA2 0.315 4.280 3.960 0.007 0.000 0.293 116 G HA3 0.315 4.283 3.960 0.013 0.000 0.293 116 G C -3.051 171.853 174.900 0.007 0.000 1.392 116 G CA -0.542 44.563 45.100 0.009 0.000 0.810 116 G HN -0.538 7.738 8.290 0.007 0.018 0.508 117 P HA 0.391 4.813 4.420 0.003 0.000 0.272 117 P C -1.235 176.067 177.300 0.004 0.000 1.230 117 P CA -0.160 62.942 63.100 0.004 0.000 0.788 117 P CB 2.541 34.244 31.700 0.004 0.000 0.949 118 S N -0.271 115.430 115.700 0.002 0.000 3.186 118 S HA 0.057 4.528 4.470 0.002 0.000 0.253 118 S C 0.688 175.288 174.600 -0.000 0.000 1.071 118 S CA 0.514 58.715 58.200 0.001 0.000 0.796 118 S CB 0.568 63.769 63.200 0.001 0.000 0.818 118 S HN 0.278 8.589 8.310 0.002 0.000 0.498 119 S N 0.492 116.192 115.700 -0.000 0.000 2.510 119 S HA 0.176 4.645 4.470 -0.001 0.000 0.230 119 S C 0.578 175.177 174.600 -0.001 0.000 1.066 119 S CA 0.603 58.803 58.200 -0.001 0.000 0.941 119 S CB 0.690 63.890 63.200 -0.001 0.000 0.829 119 S HN 0.114 8.425 8.310 0.000 0.000 0.530 120 G N 0.000 108.800 108.800 0.000 0.000 5.446 120 G HA2 0.000 nan 3.960 nan 0.000 0.244 120 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 120 G CA 0.000 45.100 45.100 0.000 0.000 0.502 120 G HN 0.000 8.290 8.290 0.000 0.000 0.925