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 2jz3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDVFLMIRRH KTTIFTDAKE SSTVFELKRI VEGILKRPPD EQRLYKDDQL DATA SEQUENCE LDDGKTLGEC GFTSQTARPQ APATVGLAFR ADDTFEALCI EPFSSPPELP DATA SEQUENCE DVMKPQDSGS SANEQAVQ 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 4.499 4.480 0.031 0.000 0.227 1 M C 0.000 176.325 176.300 0.041 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 D N -0.066 120.359 120.400 0.042 0.000 2.342 2 D HA 0.317 5.002 4.640 0.075 0.000 0.243 2 D C -2.309 174.037 176.300 0.077 0.000 1.019 2 D CA -0.571 53.467 54.000 0.063 0.000 0.864 2 D CB 3.457 44.285 40.800 0.048 0.000 1.315 2 D HN -0.436 7.952 8.370 0.031 0.000 0.468 3 V N -0.397 119.596 119.914 0.132 0.000 2.891 3 V HA 0.238 4.568 4.120 0.128 -0.133 0.304 3 V C -2.676 173.605 176.094 0.312 0.000 1.171 3 V CA -1.070 61.327 62.300 0.162 0.000 0.943 3 V CB 4.226 36.119 31.823 0.117 0.000 1.037 3 V HN -0.284 7.999 8.190 0.154 0.000 0.427 4 F N 5.959 125.901 119.950 -0.013 0.000 2.410 4 F HA 0.202 4.674 4.527 -0.092 0.000 0.349 4 F C -1.187 174.511 175.800 -0.172 0.000 1.117 4 F CA -1.819 56.130 58.000 -0.084 0.000 1.104 4 F CB 1.190 40.181 39.000 -0.014 0.000 1.122 4 F HN -0.283 8.114 8.300 0.320 0.094 0.483 5 L N 3.503 124.570 121.223 -0.260 0.000 2.319 5 L HA 0.405 4.736 4.340 -0.163 -0.090 0.267 5 L C -1.905 174.698 176.870 -0.444 0.000 1.011 5 L CA -0.902 53.762 54.840 -0.293 0.000 0.818 5 L CB 4.849 46.705 42.059 -0.338 0.000 1.316 5 L HN -0.075 7.921 8.230 -0.388 0.000 0.432 6 M N -0.899 118.522 119.600 -0.297 0.000 2.421 6 M HA 0.332 4.761 4.480 -0.381 -0.177 0.287 6 M C -1.914 174.304 176.300 -0.136 0.000 1.183 6 M CA -0.493 54.633 55.300 -0.289 0.000 0.916 6 M CB 5.121 37.559 32.600 -0.271 0.000 1.701 6 M HN 0.689 8.799 8.290 -0.182 0.071 0.470 7 I N 1.133 121.648 120.570 -0.093 0.000 2.428 7 I HA 0.408 4.676 4.170 -0.033 -0.118 0.296 7 I C -1.544 174.571 176.117 -0.004 0.000 0.985 7 I CA -1.304 59.976 61.300 -0.034 0.000 1.260 7 I CB 2.772 40.762 38.000 -0.017 0.000 1.389 7 I HN 0.420 8.571 8.210 -0.097 0.000 0.484 8 R N 6.287 126.792 120.500 0.007 0.000 2.514 8 R HA 0.235 4.572 4.340 -0.006 0.000 0.301 8 R C -2.117 174.200 176.300 0.030 0.000 0.962 8 R CA -1.111 54.990 56.100 0.002 0.000 0.882 8 R CB 2.570 32.856 30.300 -0.022 0.000 1.143 8 R HN 1.256 9.422 8.270 0.014 0.112 0.452 9 R N 1.529 122.065 120.500 0.060 0.000 2.643 9 R HA 0.299 4.707 4.340 0.114 0.000 0.269 9 R C -1.507 174.893 176.300 0.166 0.000 1.037 9 R CA -2.471 53.702 56.100 0.122 0.000 0.894 9 R CB 4.407 34.799 30.300 0.152 0.000 1.238 9 R HN -0.239 8.069 8.270 0.064 0.000 0.459 10 H N 1.036 120.168 119.070 0.103 0.000 3.016 10 H HA -0.153 4.572 4.556 0.141 -0.085 0.345 10 H C 1.777 177.227 175.328 0.202 0.000 1.066 10 H CA 2.612 58.742 56.048 0.136 0.000 1.390 10 H CB 0.424 30.238 29.762 0.086 0.000 1.344 10 H HN 0.359 8.950 8.280 0.519 0.000 0.605 11 K N -1.065 119.575 120.400 0.399 0.000 3.456 11 K HA -0.507 4.053 4.320 0.287 -0.068 0.287 11 K C -0.870 175.845 176.600 0.191 0.000 1.086 11 K CA 2.582 59.025 56.287 0.261 0.000 1.046 11 K CB -2.026 30.523 32.500 0.083 0.000 1.454 11 K HN 0.216 8.832 8.250 0.370 -0.144 0.409 12 T N 3.657 118.399 114.554 0.313 0.000 2.756 12 T HA 0.193 4.634 4.350 0.151 0.000 0.290 12 T C -1.683 173.229 174.700 0.355 0.000 0.985 12 T CA -0.837 61.414 62.100 0.252 0.000 0.955 12 T CB 1.277 70.242 68.868 0.162 0.000 0.930 12 T HN 0.151 8.294 8.240 0.320 0.288 0.451 13 T N 6.689 121.516 114.554 0.456 0.000 2.879 13 T HA 0.322 4.895 4.350 0.171 -0.120 0.290 13 T C -1.513 173.315 174.700 0.214 0.000 0.993 13 T CA -0.290 61.983 62.100 0.288 0.000 0.975 13 T CB 2.192 71.213 68.868 0.255 0.000 0.981 13 T HN 0.242 8.770 8.240 0.480 0.000 0.439 14 I N 6.281 126.927 120.570 0.127 0.000 2.404 14 I HA 0.237 4.493 4.170 0.143 0.000 0.293 14 I C -2.055 174.116 176.117 0.090 0.000 0.992 14 I CA -2.240 59.127 61.300 0.112 0.000 1.149 14 I CB 3.350 41.390 38.000 0.067 0.000 1.315 14 I HN -0.071 8.193 8.210 0.090 0.000 0.446 15 F N 9.204 129.141 119.950 -0.023 0.000 2.438 15 F HA 0.032 4.513 4.527 -0.077 0.000 0.360 15 F C -1.527 174.194 175.800 -0.131 0.000 1.118 15 F CA 0.240 58.192 58.000 -0.080 0.000 1.164 15 F CB 0.853 39.806 39.000 -0.078 0.000 1.131 15 F HN 0.398 8.860 8.300 0.270 0.000 0.527 16 T N 8.046 122.353 114.554 -0.411 0.000 2.855 16 T HA 0.170 4.444 4.350 -0.126 0.000 0.281 16 T C -2.252 172.186 174.700 -0.437 0.000 1.007 16 T CA -1.828 60.104 62.100 -0.280 0.000 1.009 16 T CB 2.280 71.013 68.868 -0.226 0.000 0.983 16 T HN -0.073 7.806 8.240 -0.602 0.000 0.455 17 D N 6.141 126.380 120.400 -0.269 0.000 2.481 17 D HA 0.235 4.610 4.640 -0.441 0.000 0.244 17 D C -2.000 174.227 176.300 -0.122 0.000 1.057 17 D CA -1.195 52.637 54.000 -0.281 0.000 0.848 17 D CB 3.102 43.775 40.800 -0.212 0.000 1.388 17 D HN 0.117 8.393 8.370 -0.156 0.000 0.475 18 A N 2.517 125.299 122.820 -0.062 0.000 2.564 18 A HA 0.159 4.471 4.320 -0.013 0.000 0.291 18 A C -2.532 175.066 177.584 0.023 0.000 1.102 18 A CA -0.410 51.610 52.037 -0.028 0.000 0.660 18 A CB 2.973 21.922 19.000 -0.085 0.000 1.283 18 A HN -0.124 8.008 8.150 -0.031 0.000 0.430 19 K N -1.491 118.921 120.400 0.021 0.000 2.118 19 K HA 0.301 4.657 4.320 0.061 0.000 0.267 19 K C 1.351 177.964 176.600 0.022 0.000 0.991 19 K CA -2.453 53.857 56.287 0.038 0.000 0.916 19 K CB 0.536 33.057 32.500 0.035 0.000 1.041 19 K HN 0.302 8.558 8.250 0.010 0.000 0.455 20 E N 4.795 125.018 120.200 0.039 0.000 2.160 20 E HA -0.371 4.000 4.350 0.035 0.000 0.195 20 E C 0.500 177.122 176.600 0.036 0.000 0.991 20 E CA 3.658 60.084 56.400 0.043 0.000 0.810 20 E CB 0.016 29.754 29.700 0.063 0.000 0.742 20 E HN 0.233 8.528 8.360 0.051 0.095 0.466 21 S N -2.958 112.761 115.700 0.031 0.000 2.572 21 S HA 0.084 4.573 4.470 0.031 0.000 0.228 21 S C 0.888 175.501 174.600 0.023 0.000 0.963 21 S CA -0.360 57.857 58.200 0.028 0.000 0.939 21 S CB -0.201 63.015 63.200 0.026 0.000 0.804 21 S HN -0.323 7.981 8.310 0.032 0.026 0.480 22 S N 4.402 120.113 115.700 0.018 0.000 2.455 22 S HA -0.136 4.351 4.470 0.028 0.000 0.199 22 S C -0.403 174.217 174.600 0.033 0.000 1.169 22 S CA 2.887 61.101 58.200 0.023 0.000 1.503 22 S CB 0.650 63.855 63.200 0.009 0.000 0.960 22 S HN 0.370 8.470 8.310 0.013 0.218 0.385 23 T N -4.146 110.429 114.554 0.035 0.000 3.880 23 T HA 0.064 4.442 4.350 0.048 0.000 0.443 23 T C -0.256 174.487 174.700 0.072 0.000 1.266 23 T CA -0.218 61.922 62.100 0.066 0.000 1.080 23 T CB 1.329 70.261 68.868 0.107 0.000 1.355 23 T HN -0.546 7.701 8.240 0.011 0.000 0.440 24 V N 5.440 125.379 119.914 0.041 0.000 2.511 24 V HA -0.545 3.537 4.120 -0.062 0.000 0.257 24 V C 0.584 176.703 176.094 0.043 0.000 1.088 24 V CA 4.723 67.026 62.300 0.005 0.000 1.098 24 V CB -0.303 31.531 31.823 0.018 0.000 0.674 24 V HN 0.650 8.862 8.190 0.038 0.000 0.470 25 F N -0.979 118.949 119.950 -0.036 0.000 2.186 25 F HA -0.385 4.127 4.527 -0.025 0.000 0.299 25 F C 0.949 176.731 175.800 -0.031 0.000 1.090 25 F CA 2.923 60.906 58.000 -0.028 0.000 1.307 25 F CB -0.005 38.983 39.000 -0.019 0.000 1.019 25 F HN -0.436 7.977 8.300 0.262 0.045 0.489 26 E N -0.213 120.071 120.200 0.139 0.000 2.051 26 E HA -0.315 4.033 4.350 -0.004 0.000 0.192 26 E C 2.946 179.472 176.600 -0.122 0.000 0.991 26 E CA 2.920 59.327 56.400 0.013 0.000 0.799 26 E CB -0.380 29.376 29.700 0.092 0.000 0.748 26 E HN 0.250 8.655 8.360 0.265 0.114 0.449 27 L N -1.075 120.085 121.223 -0.105 0.000 2.131 27 L HA -0.325 3.942 4.340 -0.121 0.000 0.210 27 L C 2.296 179.074 176.870 -0.153 0.000 1.092 27 L CA 2.721 57.483 54.840 -0.131 0.000 0.759 27 L CB -0.374 41.598 42.059 -0.145 0.000 0.903 27 L HN -0.652 7.538 8.230 -0.067 0.000 0.435 28 K N -2.953 117.330 120.400 -0.196 0.000 2.103 28 K HA -0.299 3.939 4.320 -0.136 0.000 0.207 28 K C 2.421 178.882 176.600 -0.231 0.000 1.048 28 K CA 2.789 58.950 56.287 -0.211 0.000 0.930 28 K CB -0.586 31.742 32.500 -0.286 0.000 0.716 28 K HN -0.254 7.765 8.250 -0.199 0.112 0.444 29 R N -1.470 118.849 120.500 -0.302 0.000 2.105 29 R HA -0.239 3.953 4.340 -0.248 0.000 0.239 29 R C 2.225 178.446 176.300 -0.131 0.000 1.135 29 R CA 2.408 58.368 56.100 -0.234 0.000 0.967 29 R CB -0.839 29.325 30.300 -0.227 0.000 0.861 29 R HN -0.577 7.352 8.270 -0.367 0.121 0.442 30 I N -1.481 119.024 120.570 -0.109 0.000 2.264 30 I HA -0.414 3.723 4.170 -0.056 0.000 0.248 30 I C 1.456 177.545 176.117 -0.048 0.000 1.111 30 I CA 3.497 64.757 61.300 -0.067 0.000 1.382 30 I CB -0.118 37.842 38.000 -0.068 0.000 1.060 30 I HN -0.579 7.454 8.210 -0.127 0.101 0.418 31 V N 0.539 120.423 119.914 -0.049 0.000 2.295 31 V HA -0.561 3.574 4.120 0.025 0.000 0.246 31 V C 1.658 177.736 176.094 -0.027 0.000 1.049 31 V CA 4.274 66.571 62.300 -0.006 0.000 1.024 31 V CB -0.279 31.552 31.823 0.013 0.000 0.648 31 V HN -0.598 7.438 8.190 -0.074 0.110 0.447 32 E N -1.752 118.410 120.200 -0.063 0.000 2.463 32 E HA -0.241 4.082 4.350 -0.083 -0.023 0.201 32 E C 2.642 179.206 176.600 -0.059 0.000 1.045 32 E CA 2.045 58.401 56.400 -0.075 0.000 0.872 32 E CB -0.335 29.309 29.700 -0.093 0.000 0.797 32 E HN -0.473 7.837 8.360 -0.083 0.000 0.538 33 G N -0.960 107.813 108.800 -0.046 0.000 2.724 33 G HA2 -0.020 3.918 3.960 -0.036 0.000 0.205 33 G HA3 -0.020 3.921 3.960 -0.032 0.000 0.205 33 G C -0.126 174.761 174.900 -0.020 0.000 1.112 33 G CA 0.865 45.945 45.100 -0.034 0.000 0.793 33 G HN -0.172 7.861 8.290 -0.045 0.230 0.526 34 I N 0.254 120.818 120.570 -0.010 0.000 2.499 34 I HA -0.036 4.138 4.170 0.008 0.000 0.243 34 I C 0.754 176.879 176.117 0.014 0.000 1.085 34 I CA 2.174 63.480 61.300 0.010 0.000 1.422 34 I CB 1.466 39.483 38.000 0.028 0.000 1.165 34 I HN -0.016 8.094 8.210 -0.013 0.092 0.440 35 L N -3.523 117.713 121.223 0.022 0.000 2.554 35 L HA 0.037 4.388 4.340 0.018 0.000 0.225 35 L C -0.636 176.174 176.870 -0.100 0.000 1.104 35 L CA 0.139 54.984 54.840 0.008 0.000 0.866 35 L CB 1.257 43.404 42.059 0.147 0.000 1.047 35 L HN -0.212 7.936 8.230 0.027 0.098 0.468 36 K N -3.900 116.451 120.400 -0.082 0.000 3.162 36 K HA -0.418 4.021 4.320 -0.084 -0.169 0.268 36 K C -1.242 175.258 176.600 -0.166 0.000 1.062 36 K CA 0.658 56.880 56.287 -0.108 0.000 0.769 36 K CB -1.804 30.633 32.500 -0.104 0.000 1.274 36 K HN -0.061 7.992 8.250 -0.048 0.168 0.478 37 R N -1.060 119.345 120.500 -0.159 0.000 2.480 37 R HA 0.396 4.597 4.340 -0.232 0.000 0.306 37 R C -2.651 173.594 176.300 -0.091 0.000 0.958 37 R CA -3.615 52.370 56.100 -0.191 0.000 0.861 37 R CB 1.891 32.020 30.300 -0.285 0.000 1.171 37 R HN -0.844 7.321 8.270 -0.102 0.044 0.445 38 P HA 0.498 5.110 4.420 -0.077 -0.238 0.279 38 P C -1.342 175.943 177.300 -0.026 0.000 1.276 38 P CA -2.236 60.830 63.100 -0.056 0.000 0.801 38 P CB 0.088 31.763 31.700 -0.041 0.000 1.127 39 P HA 0.110 4.531 4.420 0.001 0.000 0.232 39 P C -1.882 175.434 177.300 0.027 0.000 1.738 39 P CA 0.691 63.794 63.100 0.006 0.000 0.948 39 P CB -1.447 30.268 31.700 0.025 0.000 1.943 40 D N 0.908 121.325 120.400 0.030 0.000 2.769 40 D HA 0.040 4.702 4.640 0.035 0.000 0.155 40 D C -0.024 176.309 176.300 0.055 0.000 1.479 40 D CA 0.866 54.887 54.000 0.035 0.000 1.511 40 D CB 1.472 42.285 40.800 0.022 0.000 1.634 40 D HN 0.117 8.428 8.370 0.030 0.076 0.282 41 E N 0.647 120.883 120.200 0.061 0.000 2.320 41 E HA 0.088 4.502 4.350 0.106 0.000 0.234 41 E C -1.735 175.011 176.600 0.244 0.000 1.290 41 E CA -0.150 56.316 56.400 0.109 0.000 1.545 41 E CB -1.288 28.446 29.700 0.057 0.000 1.379 41 E HN 0.125 8.504 8.360 0.032 0.000 0.437 42 Q N -1.132 118.798 119.800 0.216 0.000 2.340 42 Q HA 0.291 5.096 4.340 0.509 -0.159 0.276 42 Q C -1.466 174.580 176.000 0.076 0.000 1.048 42 Q CA -1.015 54.974 55.803 0.311 0.000 0.832 42 Q CB 3.652 32.597 28.738 0.345 0.000 1.373 42 Q HN -0.863 7.381 8.270 0.127 0.103 0.409 43 R N 2.535 123.012 120.500 -0.039 0.000 2.807 43 R HA 0.320 4.553 4.340 -0.178 0.000 0.276 43 R C -2.018 174.025 176.300 -0.428 0.000 0.979 43 R CA -1.249 54.714 56.100 -0.227 0.000 0.928 43 R CB 3.408 33.577 30.300 -0.218 0.000 1.191 43 R HN 0.786 8.919 8.270 -0.059 0.101 0.471 44 L N -0.232 120.663 121.223 -0.547 0.000 2.333 44 L HA 1.050 5.477 4.340 -0.321 -0.279 0.269 44 L C -0.411 176.026 176.870 -0.722 0.000 1.010 44 L CA -1.513 53.050 54.840 -0.462 0.000 0.818 44 L CB 3.870 45.812 42.059 -0.195 0.000 1.306 44 L HN 0.501 8.451 8.230 -0.467 0.000 0.430 45 Y N 0.314 120.626 120.300 0.019 0.000 2.406 45 Y HA 0.329 5.061 4.550 0.026 -0.167 0.340 45 Y C -1.116 174.813 175.900 0.048 0.000 0.975 45 Y CA -1.464 56.651 58.100 0.024 0.000 1.056 45 Y CB 3.704 42.164 38.460 -0.000 0.000 1.210 45 Y HN 0.256 8.565 8.280 0.007 -0.024 0.448 46 K N 0.989 121.505 120.400 0.193 0.000 2.426 46 K HA 0.354 4.772 4.320 0.162 0.000 0.254 46 K C -0.464 176.161 176.600 0.040 0.000 0.936 46 K CA -1.771 54.599 56.287 0.138 0.000 0.801 46 K CB 2.485 35.099 32.500 0.189 0.000 1.139 46 K HN -0.271 7.990 8.250 0.186 0.101 0.424 47 D N 5.738 126.141 120.400 0.006 0.000 3.133 47 D HA -0.345 4.274 4.640 -0.034 0.000 0.239 47 D C -1.178 175.117 176.300 -0.009 0.000 1.136 47 D CA 1.611 55.592 54.000 -0.032 0.000 0.898 47 D CB -0.666 40.081 40.800 -0.089 0.000 0.959 47 D HN 0.833 9.219 8.370 0.026 0.000 0.415 48 D N -2.119 118.280 120.400 -0.001 0.000 2.733 48 D HA -0.349 4.271 4.640 -0.033 0.000 0.232 48 D C -1.598 174.709 176.300 0.011 0.000 1.161 48 D CA 1.839 55.831 54.000 -0.014 0.000 0.653 48 D CB -0.341 40.442 40.800 -0.028 0.000 1.052 48 D HN 0.155 8.525 8.370 -0.000 0.000 0.424 49 Q N -4.835 115.007 119.800 0.069 0.000 2.893 49 Q HA 0.114 4.507 4.340 0.089 0.000 0.331 49 Q C -2.489 173.674 176.000 0.273 0.000 0.893 49 Q CA -1.637 54.234 55.803 0.113 0.000 0.783 49 Q CB 4.038 32.809 28.738 0.056 0.000 1.440 49 Q HN -0.407 7.810 8.270 0.090 0.106 0.508 50 L N 0.356 121.716 121.223 0.227 0.000 2.295 50 L HA 0.241 4.857 4.340 0.243 -0.131 0.285 50 L C -1.061 175.830 176.870 0.036 0.000 1.035 50 L CA -0.625 54.316 54.840 0.168 0.000 0.806 50 L CB 1.665 43.800 42.059 0.128 0.000 1.214 50 L HN 0.088 8.406 8.230 0.146 0.000 0.426 51 L N 5.895 127.093 121.223 -0.042 0.000 2.397 51 L HA -0.002 4.396 4.340 0.096 0.000 0.271 51 L C -0.777 176.092 176.870 -0.001 0.000 1.148 51 L CA 0.287 55.142 54.840 0.024 0.000 0.825 51 L CB 1.365 43.432 42.059 0.014 0.000 1.117 51 L HN 0.641 8.673 8.230 -0.176 0.092 0.456 52 D N 3.401 123.827 120.400 0.043 0.000 2.381 52 D HA 0.170 4.815 4.640 0.009 0.000 0.235 52 D C -0.113 176.211 176.300 0.039 0.000 1.068 52 D CA -1.217 52.801 54.000 0.030 0.000 0.832 52 D CB 2.429 43.252 40.800 0.039 0.000 1.101 52 D HN 0.001 8.423 8.370 0.086 0.000 0.515 53 D N 5.060 125.477 120.400 0.027 0.000 2.378 53 D HA -0.096 4.568 4.640 0.040 0.000 0.227 53 D C 0.440 176.770 176.300 0.049 0.000 1.012 53 D CA 0.702 54.727 54.000 0.042 0.000 0.905 53 D CB -0.218 40.611 40.800 0.048 0.000 0.895 53 D HN 0.075 8.454 8.370 0.014 0.000 0.532 54 G N -3.427 105.398 108.800 0.040 0.000 2.920 54 G HA2 -0.157 3.822 3.960 0.032 0.000 0.208 54 G HA3 -0.157 3.820 3.960 0.029 0.000 0.208 54 G C -0.328 174.594 174.900 0.036 0.000 1.159 54 G CA -0.092 45.028 45.100 0.034 0.000 0.784 54 G HN 0.166 8.668 8.290 0.036 -0.191 0.535 55 K N -0.755 119.674 120.400 0.047 0.000 2.466 55 K HA 0.446 4.791 4.320 0.043 0.000 0.260 55 K C -1.828 174.810 176.600 0.063 0.000 1.011 55 K CA -2.105 54.214 56.287 0.054 0.000 0.871 55 K CB 3.252 35.790 32.500 0.063 0.000 1.404 55 K HN -0.801 7.401 8.250 0.052 0.080 0.450 56 T N -1.960 112.634 114.554 0.066 0.000 2.897 56 T HA 0.398 4.772 4.350 0.040 0.000 0.278 56 T C 0.636 175.402 174.700 0.111 0.000 0.981 56 T CA -1.629 60.507 62.100 0.061 0.000 0.973 56 T CB 0.825 69.722 68.868 0.049 0.000 1.092 56 T HN -0.094 8.184 8.240 0.062 0.000 0.543 57 L N -0.112 121.154 121.223 0.071 0.000 2.013 57 L HA -0.391 4.110 4.340 0.268 0.000 0.212 57 L C 1.985 179.065 176.870 0.350 0.000 1.073 57 L CA 4.140 59.092 54.840 0.186 0.000 0.753 57 L CB -0.605 41.431 42.059 -0.039 0.000 0.890 57 L HN 0.500 8.735 8.230 0.009 0.000 0.432 58 G N -3.107 105.800 108.800 0.180 0.000 2.403 58 G HA2 -0.285 3.836 3.960 0.147 0.000 0.216 58 G HA3 -0.285 3.731 3.960 0.094 0.000 0.216 58 G C 0.747 175.710 174.900 0.105 0.000 1.154 58 G CA 1.473 46.653 45.100 0.133 0.000 0.784 58 G HN -0.599 7.762 8.290 0.121 0.002 0.538 59 E N -1.916 118.343 120.200 0.098 0.000 2.476 59 E HA 0.064 4.445 4.350 0.052 0.000 0.191 59 E C -0.145 176.506 176.600 0.085 0.000 1.064 59 E CA 1.155 57.597 56.400 0.071 0.000 0.866 59 E CB 0.268 30.001 29.700 0.056 0.000 0.952 59 E HN -0.057 8.291 8.360 0.100 0.072 0.492 60 C N -1.733 117.654 119.300 0.144 0.000 2.553 60 C HA 0.128 4.647 4.460 0.099 0.000 0.447 60 C C -0.556 174.459 174.990 0.043 0.000 1.351 60 C CA -0.680 58.433 59.018 0.157 0.000 2.354 60 C CB 2.885 30.812 27.740 0.313 0.000 2.905 60 C HN -0.252 7.876 8.230 0.192 0.218 0.554 61 G N -0.699 108.106 108.800 0.009 0.000 2.525 61 G HA2 -0.147 3.693 3.960 -0.200 0.000 0.234 61 G HA3 -0.147 3.518 3.960 -0.491 0.000 0.234 61 G C -1.964 172.380 174.900 -0.927 0.000 3.352 61 G CA 0.106 44.977 45.100 -0.383 0.000 0.863 61 G HN -0.026 8.300 8.290 0.258 0.119 0.529 62 F N -1.375 118.580 119.950 0.008 0.000 1.919 62 F HA 0.293 4.826 4.527 0.009 0.000 0.298 62 F C 0.133 175.940 175.800 0.013 0.000 1.024 62 F CA 0.779 58.785 58.000 0.011 0.000 1.207 62 F CB 2.554 41.561 39.000 0.013 0.000 1.517 62 F HN -0.453 7.890 8.300 0.072 0.000 0.549 63 T N -1.413 113.271 114.554 0.218 0.000 12.488 63 T HA -0.543 4.077 4.350 0.106 -0.206 0.373 63 T C -0.975 173.789 174.700 0.106 0.000 1.479 63 T CA 2.085 64.256 62.100 0.118 0.000 2.093 63 T CB -0.356 68.551 68.868 0.065 0.000 2.477 63 T HN -0.544 7.856 8.240 0.267 0.000 0.344 64 S N -0.102 115.636 115.700 0.064 0.000 2.843 64 S HA 0.217 4.721 4.470 0.056 0.000 0.249 64 S C -0.324 174.294 174.600 0.030 0.000 1.047 64 S CA -0.237 57.990 58.200 0.044 0.000 1.042 64 S CB 1.321 64.534 63.200 0.022 0.000 0.936 64 S HN -0.039 8.300 8.310 0.049 0.000 0.531 65 Q N 1.518 121.340 119.800 0.037 0.000 2.288 65 Q HA 0.192 4.539 4.340 0.012 0.000 0.256 65 Q C 0.582 176.596 176.000 0.024 0.000 0.835 65 Q CA 1.027 56.841 55.803 0.018 0.000 0.958 65 Q CB 2.672 31.413 28.738 0.005 0.000 1.125 65 Q HN -0.275 7.962 8.270 0.051 0.064 0.513 66 T N -2.460 112.121 114.554 0.046 0.000 3.266 66 T HA 0.126 4.492 4.350 0.027 0.000 0.278 66 T C -1.918 172.869 174.700 0.144 0.000 1.010 66 T CA -0.656 61.473 62.100 0.048 0.000 0.909 66 T CB 0.688 69.531 68.868 -0.041 0.000 1.122 66 T HN -0.313 7.967 8.240 0.066 0.000 0.536 67 A N -1.356 121.551 122.820 0.144 0.000 2.508 67 A HA 0.118 4.563 4.320 0.187 -0.012 0.297 67 A C -2.611 175.060 177.584 0.145 0.000 1.036 67 A CA 0.088 52.239 52.037 0.190 0.000 0.957 67 A CB 1.518 20.672 19.000 0.257 0.000 1.428 67 A HN -0.466 7.675 8.150 0.100 0.069 0.393 68 R N 1.340 121.924 120.500 0.140 0.000 3.067 68 R HA 0.189 4.282 4.340 -0.411 0.000 0.276 68 R C -2.851 173.408 176.300 -0.067 0.000 0.940 68 R CA -0.607 55.419 56.100 -0.122 0.000 0.816 68 R CB 1.138 31.375 30.300 -0.106 0.000 1.501 68 R HN -0.774 7.605 8.270 0.200 0.011 0.478 69 P HA -0.015 4.490 4.420 0.142 0.000 0.223 69 P C -0.408 176.916 177.300 0.040 0.000 1.151 69 P CA 1.724 64.802 63.100 -0.035 0.000 0.787 69 P CB 0.649 32.276 31.700 -0.122 0.000 0.788 70 Q N -0.917 118.887 119.800 0.007 0.000 2.200 70 Q HA 0.026 4.384 4.340 0.029 0.000 0.197 70 Q C -0.860 175.169 176.000 0.049 0.000 0.953 70 Q CA 1.689 57.506 55.803 0.024 0.000 0.851 70 Q CB 0.534 29.272 28.738 0.001 0.000 0.938 70 Q HN -0.168 8.045 8.270 -0.035 0.036 0.488 71 A N 0.475 123.327 122.820 0.053 0.000 2.410 71 A HA 0.381 4.742 4.320 0.067 0.000 0.289 71 A C -2.652 174.993 177.584 0.102 0.000 1.200 71 A CA -2.050 50.026 52.037 0.066 0.000 0.751 71 A CB 0.861 19.885 19.000 0.040 0.000 1.161 71 A HN -0.133 8.039 8.150 0.036 0.000 0.459 72 P HA 0.027 4.654 4.420 0.203 -0.084 0.278 72 P C -1.989 175.371 177.300 0.100 0.000 1.258 72 P CA -1.096 62.091 63.100 0.145 0.000 0.811 72 P CB 1.671 33.456 31.700 0.142 0.000 1.063 73 A N -0.285 122.594 122.820 0.099 0.000 2.317 73 A HA 0.311 4.723 4.320 0.153 0.000 0.327 73 A C -1.466 176.164 177.584 0.076 0.000 1.178 73 A CA -1.375 50.762 52.037 0.166 0.000 0.817 73 A CB 2.626 21.869 19.000 0.403 0.000 1.189 73 A HN -0.034 8.154 8.150 0.064 0.000 0.489 74 T N 3.800 118.407 114.554 0.087 0.000 2.823 74 T HA 0.588 5.030 4.350 -0.019 -0.104 0.279 74 T C -1.087 173.660 174.700 0.079 0.000 0.998 74 T CA -0.414 61.705 62.100 0.032 0.000 0.994 74 T CB 2.186 71.055 68.868 0.002 0.000 0.960 74 T HN 0.225 8.529 8.240 0.107 0.000 0.448 75 V N 2.201 122.142 119.914 0.045 0.000 2.680 75 V HA 1.046 5.517 4.120 0.128 -0.274 0.309 75 V C -2.057 174.081 176.094 0.073 0.000 1.052 75 V CA -4.150 58.195 62.300 0.075 0.000 0.908 75 V CB 3.481 35.318 31.823 0.023 0.000 1.001 75 V HN 1.067 9.149 8.190 0.001 0.109 0.431 76 G N 4.086 112.980 108.800 0.157 0.000 2.325 76 G HA2 0.427 4.590 3.960 0.113 0.000 0.298 76 G HA3 0.427 4.604 3.960 0.361 0.000 0.298 76 G C -2.870 172.142 174.900 0.186 0.000 1.134 76 G CA -1.348 43.886 45.100 0.223 0.000 0.876 76 G HN 0.409 8.763 8.290 0.212 0.063 0.452 77 L N 5.605 126.859 121.223 0.051 0.000 2.298 77 L HA 1.049 5.630 4.340 -0.119 -0.313 0.284 77 L C -1.763 174.911 176.870 -0.325 0.000 1.013 77 L CA -1.134 53.641 54.840 -0.108 0.000 0.824 77 L CB 3.292 45.308 42.059 -0.072 0.000 1.221 77 L HN -0.521 7.733 8.230 0.040 0.000 0.418 78 A N 6.610 129.221 122.820 -0.348 0.000 2.414 78 A HA 0.486 4.382 4.320 -0.760 -0.032 0.306 78 A C -2.082 175.201 177.584 -0.502 0.000 1.054 78 A CA -1.120 50.630 52.037 -0.479 0.000 0.724 78 A CB 3.439 22.481 19.000 0.071 0.000 1.267 78 A HN 0.403 8.430 8.150 -0.204 0.000 0.418 79 F N 0.708 120.711 119.950 0.089 0.000 2.415 79 F HA 0.287 4.922 4.527 0.047 -0.079 0.348 79 F C -0.216 175.628 175.800 0.073 0.000 1.119 79 F CA -1.985 56.048 58.000 0.055 0.000 1.069 79 F CB 1.918 40.930 39.000 0.020 0.000 1.124 79 F HN 0.220 8.096 8.300 -0.706 0.000 0.472 80 R N 4.152 124.786 120.500 0.223 0.000 2.215 80 R HA 0.362 5.039 4.340 0.177 -0.231 0.337 80 R C -1.592 174.788 176.300 0.135 0.000 1.010 80 R CA -1.144 55.056 56.100 0.167 0.000 0.871 80 R CB 1.195 31.578 30.300 0.139 0.000 1.134 80 R HN 0.294 8.696 8.270 0.219 0.000 0.477 81 A N 7.708 130.600 122.820 0.121 0.000 2.363 81 A HA 0.291 4.655 4.320 0.073 0.000 0.296 81 A C -0.577 177.050 177.584 0.071 0.000 1.237 81 A CA -0.967 51.120 52.037 0.083 0.000 0.773 81 A CB 1.231 20.273 19.000 0.069 0.000 1.153 81 A HN 0.517 8.747 8.150 0.133 0.000 0.473 82 D N 3.695 124.132 120.400 0.062 0.000 3.958 82 D HA -0.443 4.224 4.640 0.046 0.000 0.210 82 D C -0.504 175.837 176.300 0.067 0.000 1.329 82 D CA 3.006 57.038 54.000 0.054 0.000 2.355 82 D CB -1.045 39.782 40.800 0.044 0.000 1.233 82 D HN 0.742 9.147 8.370 0.059 0.000 0.407 83 D N -0.193 120.258 120.400 0.086 0.000 3.709 83 D HA 0.207 4.916 4.640 0.115 0.000 0.246 83 D C -1.884 174.517 176.300 0.168 0.000 1.445 83 D CA 0.583 54.652 54.000 0.113 0.000 0.861 83 D CB 1.068 41.921 40.800 0.087 0.000 1.433 83 D HN 0.119 8.458 8.370 0.083 0.081 0.723 84 T N -0.776 113.892 114.554 0.189 0.000 2.896 84 T HA 0.362 4.846 4.350 0.223 0.000 0.297 84 T C -1.955 172.909 174.700 0.274 0.000 1.108 84 T CA -1.189 61.021 62.100 0.183 0.000 1.004 84 T CB 1.773 70.673 68.868 0.053 0.000 1.159 84 T HN -0.423 7.918 8.240 0.167 0.000 0.499 85 F N -1.246 118.728 119.950 0.040 0.000 2.643 85 F HA 0.661 5.207 4.527 0.032 0.000 0.314 85 F C -1.749 174.050 175.800 -0.003 0.000 1.096 85 F CA -1.611 56.403 58.000 0.023 0.000 0.953 85 F CB 2.798 41.806 39.000 0.013 0.000 1.345 85 F HN 0.199 8.090 8.300 -0.683 0.000 0.468 86 E N -0.138 120.079 120.200 0.029 0.000 3.762 86 E HA 0.102 4.346 4.350 -0.177 0.000 0.198 86 E C -0.130 176.558 176.600 0.146 0.000 1.298 86 E CA 0.173 56.528 56.400 -0.075 0.000 1.439 86 E CB 1.551 31.056 29.700 -0.325 0.000 2.030 86 E HN 0.255 8.697 8.360 0.137 0.000 0.547 87 A N -0.429 122.426 122.820 0.060 0.000 3.155 87 A HA -0.145 4.244 4.320 0.115 0.000 0.161 87 A C 0.773 178.412 177.584 0.091 0.000 1.282 87 A CA 1.791 53.892 52.037 0.107 0.000 1.112 87 A CB -0.160 18.919 19.000 0.132 0.000 1.427 87 A HN -0.307 7.711 8.150 -0.093 0.076 0.696 88 L N -6.077 115.087 121.223 -0.098 0.000 3.888 88 L HA -0.339 3.709 4.340 -0.487 0.000 0.362 88 L C -0.337 176.461 176.870 -0.121 0.000 0.963 88 L CA 2.182 56.883 54.840 -0.233 0.000 2.926 88 L CB -1.697 40.291 42.059 -0.118 0.000 0.851 88 L HN 0.312 8.476 8.230 -0.109 0.000 0.728 89 C N -0.249 119.043 119.300 -0.014 0.000 2.321 89 C HA 0.081 4.488 4.460 -0.089 0.000 0.323 89 C C -1.413 173.380 174.990 -0.329 0.000 1.191 89 C CA -0.409 58.568 59.018 -0.069 0.000 1.455 89 C CB 1.903 29.707 27.740 0.108 0.000 2.083 89 C HN 0.302 8.484 8.230 0.112 0.116 0.442 90 I N 4.894 125.296 120.570 -0.280 0.000 2.291 90 I HA -0.028 3.853 4.170 -0.482 0.000 0.292 90 I C -0.415 175.508 176.117 -0.323 0.000 1.064 90 I CA -1.700 59.389 61.300 -0.352 0.000 1.269 90 I CB -0.197 37.691 38.000 -0.187 0.000 1.418 90 I HN 0.373 8.475 8.210 -0.180 0.000 0.485 91 E N 10.618 130.554 120.200 -0.440 0.000 2.104 91 E HA 0.165 4.476 4.350 -0.065 0.000 0.278 91 E C -1.552 175.052 176.600 0.007 0.000 1.127 91 E CA -2.791 53.545 56.400 -0.106 0.000 0.897 91 E CB 0.813 30.560 29.700 0.079 0.000 1.043 91 E HN 0.265 8.109 8.360 -0.861 0.000 0.410 92 P HA 0.123 4.384 4.420 -0.266 0.000 0.276 92 P C -0.718 176.684 177.300 0.169 0.000 1.230 92 P CA -0.204 62.856 63.100 -0.067 0.000 0.776 92 P CB 0.562 32.220 31.700 -0.070 0.000 0.888 93 F N 2.100 122.057 119.950 0.011 0.000 2.263 93 F HA -0.122 4.419 4.527 0.024 0.000 0.275 93 F C 1.445 177.255 175.800 0.017 0.000 1.215 93 F CA -1.185 56.827 58.000 0.019 0.000 1.284 93 F CB 0.021 39.034 39.000 0.022 0.000 1.509 93 F HN -0.211 7.828 8.300 -0.434 0.000 0.491 94 S N 0.533 116.382 115.700 0.247 0.000 2.474 94 S HA -0.106 4.428 4.470 0.107 0.000 0.276 94 S C -0.447 174.218 174.600 0.108 0.000 1.227 94 S CA 0.982 59.259 58.200 0.129 0.000 1.050 94 S CB 0.189 63.441 63.200 0.086 0.000 0.939 94 S HN -0.045 8.422 8.310 0.262 0.000 0.490 95 S N 5.580 121.324 115.700 0.074 0.000 2.589 95 S HA 0.283 4.784 4.470 0.052 0.000 0.210 95 S C -2.070 172.551 174.600 0.034 0.000 0.803 95 S CA -1.279 56.952 58.200 0.052 0.000 1.061 95 S CB 0.360 63.586 63.200 0.044 0.000 1.637 95 S HN 0.486 8.836 8.310 0.067 0.000 0.462 96 P HA 0.250 4.683 4.420 0.022 0.000 0.222 96 P C -0.731 176.581 177.300 0.020 0.000 1.153 96 P CA 1.125 64.240 63.100 0.025 0.000 0.798 96 P CB -0.813 30.902 31.700 0.025 0.000 0.796 97 P HA 0.041 4.470 4.420 0.015 0.000 0.212 97 P C 0.309 177.619 177.300 0.015 0.000 1.179 97 P CA 0.719 63.830 63.100 0.017 0.000 0.898 97 P CB 0.435 32.147 31.700 0.019 0.000 0.775 98 E N -3.843 116.367 120.200 0.017 0.000 2.419 98 E HA 0.131 4.487 4.350 0.011 0.000 0.222 98 E C -1.855 174.754 176.600 0.014 0.000 0.826 98 E CA -1.359 55.050 56.400 0.014 0.000 0.903 98 E CB 2.091 31.799 29.700 0.015 0.000 1.838 98 E HN -0.522 7.851 8.360 0.021 0.000 0.403 99 L N -0.628 120.602 121.223 0.012 0.000 3.660 99 L HA -0.174 4.170 4.340 0.006 0.000 0.440 99 L C -1.900 174.970 176.870 0.000 0.000 1.262 99 L CA -0.023 54.822 54.840 0.008 0.000 0.837 99 L CB -0.885 41.183 42.059 0.014 0.000 1.689 99 L HN 0.172 8.408 8.230 0.011 0.000 0.890 100 P HA 0.073 4.491 4.420 -0.003 0.000 0.256 100 P C -1.176 176.116 177.300 -0.012 0.000 1.688 100 P CA -0.499 62.598 63.100 -0.004 0.000 1.162 100 P CB -1.024 30.675 31.700 -0.002 0.000 1.870 101 D N 2.087 122.474 120.400 -0.022 0.000 2.254 101 D HA -0.342 4.280 4.640 -0.030 0.000 0.201 101 D C -0.254 176.030 176.300 -0.027 0.000 0.998 101 D CA 2.484 56.465 54.000 -0.032 0.000 0.885 101 D CB 0.245 41.013 40.800 -0.052 0.000 0.915 101 D HN 0.156 8.491 8.370 -0.023 0.021 0.460 102 V N -8.907 110.994 119.914 -0.022 0.000 3.089 102 V HA 0.132 4.240 4.120 -0.019 0.000 0.312 102 V C -0.974 175.112 176.094 -0.013 0.000 1.433 102 V CA -1.730 60.558 62.300 -0.019 0.000 1.025 102 V CB 2.230 34.039 31.823 -0.024 0.000 1.077 102 V HN -1.097 7.037 8.190 -0.019 0.045 0.478 103 M N 0.339 119.932 119.600 -0.012 0.000 2.866 103 M HA 0.075 4.551 4.480 -0.007 0.000 0.231 103 M C -0.868 175.428 176.300 -0.006 0.000 1.302 103 M CA -0.062 55.233 55.300 -0.008 0.000 1.083 103 M CB -0.861 31.734 32.600 -0.009 0.000 1.499 103 M HN -0.063 8.219 8.290 -0.014 0.000 0.451 104 K N 2.105 122.501 120.400 -0.006 0.000 2.320 104 K HA -0.177 4.141 4.320 -0.003 0.000 0.269 104 K C -0.986 175.614 176.600 0.001 0.000 1.182 104 K CA -0.077 56.209 56.287 -0.002 0.000 1.190 104 K CB 0.036 32.536 32.500 0.000 0.000 0.850 104 K HN -0.602 7.532 8.250 -0.008 0.112 0.467 105 P HA -0.136 4.285 4.420 0.001 0.000 0.215 105 P C -0.586 176.717 177.300 0.004 0.000 1.157 105 P CA 0.743 63.844 63.100 0.002 0.000 0.856 105 P CB 0.432 32.133 31.700 0.000 0.000 0.786 106 Q N -3.173 116.630 119.800 0.006 0.000 2.502 106 Q HA -0.274 4.072 4.340 0.010 0.000 0.273 106 Q C -0.575 175.430 176.000 0.007 0.000 1.127 106 Q CA 0.116 55.924 55.803 0.008 0.000 0.952 106 Q CB -1.014 27.729 28.738 0.010 0.000 1.333 106 Q HN -0.026 8.247 8.270 0.005 0.000 0.494 107 D N -1.293 119.110 120.400 0.005 0.000 2.126 107 D HA -0.195 4.447 4.640 0.004 0.000 0.190 107 D C 0.560 176.864 176.300 0.006 0.000 1.001 107 D CA 2.043 56.046 54.000 0.005 0.000 0.841 107 D CB 0.256 41.058 40.800 0.003 0.000 0.949 107 D HN 0.119 8.475 8.370 0.005 0.017 0.446 108 S N -3.101 112.603 115.700 0.007 0.000 2.543 108 S HA 0.122 4.597 4.470 0.008 0.000 0.273 108 S C -1.459 173.147 174.600 0.010 0.000 1.152 108 S CA 0.554 58.758 58.200 0.008 0.000 0.910 108 S CB 1.565 64.769 63.200 0.006 0.000 1.105 108 S HN -0.453 7.861 8.310 0.007 0.000 0.465 109 G N 5.931 114.738 108.800 0.011 0.000 2.681 109 G HA2 0.084 4.052 3.960 0.013 0.000 0.210 109 G HA3 0.084 4.053 3.960 0.015 0.000 0.210 109 G C -1.317 173.592 174.900 0.015 0.000 3.399 109 G CA 0.614 45.722 45.100 0.013 0.000 0.649 109 G HN 0.362 8.658 8.290 0.010 0.000 0.428 110 S N 1.707 117.415 115.700 0.014 0.000 5.037 110 S HA -0.013 4.467 4.470 0.016 0.000 0.158 110 S C 0.164 174.771 174.600 0.012 0.000 1.095 110 S CA 0.957 59.165 58.200 0.014 0.000 1.338 110 S CB 0.029 63.237 63.200 0.013 0.000 1.762 110 S HN 0.109 8.427 8.310 0.012 0.000 0.498 111 S N 2.654 118.360 115.700 0.010 0.000 2.614 111 S HA 0.229 4.705 4.470 0.009 0.000 0.230 111 S C -0.107 174.498 174.600 0.008 0.000 0.952 111 S CA 0.668 58.873 58.200 0.009 0.000 0.949 111 S CB 0.459 63.663 63.200 0.008 0.000 0.786 111 S HN -0.080 8.236 8.310 0.010 0.000 0.478 112 A N 0.563 123.388 122.820 0.009 0.000 2.287 112 A HA 0.125 4.449 4.320 0.008 0.000 0.214 112 A C -0.728 176.861 177.584 0.010 0.000 1.228 112 A CA -0.023 52.019 52.037 0.009 0.000 0.939 112 A CB 0.404 19.409 19.000 0.008 0.000 0.992 112 A HN -0.379 7.685 8.150 0.010 0.092 0.502 113 N N -2.207 116.500 118.700 0.011 0.000 4.393 113 N HA -0.270 4.479 4.740 0.014 0.000 0.333 113 N C -1.651 173.867 175.510 0.013 0.000 1.900 113 N CA 0.763 53.821 53.050 0.013 0.000 3.025 113 N CB 0.367 38.860 38.487 0.011 0.000 0.337 113 N HN -0.311 8.076 8.380 0.012 0.000 0.842 114 E N 2.486 122.695 120.200 0.016 0.000 2.649 114 E HA 0.154 4.512 4.350 0.014 0.000 0.310 114 E C -0.170 176.442 176.600 0.019 0.000 1.036 114 E CA 0.166 56.576 56.400 0.016 0.000 0.772 114 E CB 0.629 30.340 29.700 0.018 0.000 1.513 114 E HN 0.259 8.629 8.360 0.017 0.000 0.384 115 Q N 2.223 122.033 119.800 0.017 0.000 2.234 115 Q HA -0.495 3.855 4.340 0.016 0.000 0.178 115 Q C -0.978 175.033 176.000 0.019 0.000 2.907 115 Q CA 1.510 57.324 55.803 0.018 0.000 0.208 115 Q CB -0.151 28.600 28.738 0.023 0.000 0.209 115 Q HN 0.617 8.895 8.270 0.014 0.000 0.389 116 A N -1.461 121.372 122.820 0.022 0.000 2.423 116 A HA -0.293 4.041 4.320 0.023 0.000 0.682 116 A C -2.025 175.570 177.584 0.019 0.000 0.145 116 A CA 0.516 52.565 52.037 0.020 0.000 0.058 116 A CB 0.408 19.417 19.000 0.015 0.000 3.950 116 A HN 0.243 8.329 8.150 0.024 0.079 0.545 117 V N 1.210 121.135 119.914 0.017 0.000 2.465 117 V HA 0.209 4.337 4.120 0.013 0.000 0.279 117 V C -1.427 174.667 176.094 -0.000 0.000 1.045 117 V CA 0.248 62.554 62.300 0.009 0.000 0.938 117 V CB 0.804 32.629 31.823 0.003 0.000 0.986 117 V HN 0.051 8.253 8.190 0.020 0.000 0.467 118 Q N 0.000 119.798 119.800 -0.003 0.000 2.315 118 Q HA 0.000 4.334 4.340 -0.010 0.000 0.214 118 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 118 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 118 Q HN 0.000 8.269 8.270 -0.001 0.000 0.481