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 1l2m_1_A DATA FIRST_RESID 4 DATA SEQUENCE SGRFSIKAKN YFLTYPKCDL TKENALSQIT NLQTPTNKLF IKICRELHEN DATA SEQUENCE GEPHLHILIQ FEGKYNCTNQ RFFDLVSPTR SAHFHPNIQG AKSSSDVKSY DATA SEQUENCE IDKDGDVLEW GTFQIDGR 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 4 S HA 0.000 4.479 4.470 0.015 0.000 0.327 4 S C 0.000 174.612 174.600 0.020 0.000 1.055 4 S CA 0.000 58.210 58.200 0.017 0.000 1.107 4 S CB 0.000 63.208 63.200 0.013 0.000 0.593 5 G N 1.442 110.259 108.800 0.028 0.000 2.703 5 G HA2 0.563 4.538 3.960 0.025 0.000 0.294 5 G HA3 0.563 4.544 3.960 0.035 0.000 0.294 5 G C -2.228 172.702 174.900 0.051 0.000 1.451 5 G CA -0.538 44.582 45.100 0.033 0.000 0.869 5 G HN -0.036 8.273 8.290 0.031 0.000 0.516 6 R N 1.204 121.736 120.500 0.054 0.000 2.750 6 R HA 0.243 4.645 4.340 0.104 0.000 0.281 6 R C -1.683 174.686 176.300 0.114 0.000 0.972 6 R CA -0.333 55.818 56.100 0.086 0.000 0.912 6 R CB 2.208 32.545 30.300 0.060 0.000 1.187 6 R HN 0.010 8.302 8.270 0.036 0.000 0.464 7 F N 4.735 124.697 119.950 0.020 0.000 2.468 7 F HA 0.023 4.568 4.527 0.030 0.000 0.356 7 F C -1.423 174.392 175.800 0.024 0.000 1.167 7 F CA -0.158 57.859 58.000 0.029 0.000 1.135 7 F CB 0.123 39.149 39.000 0.043 0.000 1.197 7 F HN 0.210 8.701 8.300 0.318 0.000 0.569 8 S N 6.656 122.088 115.700 -0.447 0.000 2.707 8 S HA 0.183 4.375 4.470 -0.463 0.000 0.303 8 S C -1.359 172.973 174.600 -0.446 0.000 1.132 8 S CA -1.646 56.303 58.200 -0.417 0.000 1.046 8 S CB 2.036 65.128 63.200 -0.180 0.000 1.004 8 S HN -0.161 7.963 8.310 -0.311 0.000 0.483 9 I N 5.192 125.480 120.570 -0.470 0.000 2.377 9 I HA 0.094 4.117 4.170 -0.245 0.000 0.293 9 I C -1.205 174.833 176.117 -0.131 0.000 0.987 9 I CA -0.580 60.568 61.300 -0.254 0.000 1.185 9 I CB 2.158 40.089 38.000 -0.116 0.000 1.341 9 I HN -0.547 7.239 8.210 -0.505 0.121 0.455 10 K N 7.673 127.993 120.400 -0.133 0.000 2.613 10 K HA 0.597 5.074 4.320 -0.077 -0.203 0.248 10 K C -1.796 174.724 176.600 -0.132 0.000 0.959 10 K CA -1.014 55.210 56.287 -0.104 0.000 0.855 10 K CB 2.137 34.586 32.500 -0.085 0.000 1.143 10 K HN 0.378 8.539 8.250 -0.147 0.000 0.437 11 A N 3.445 126.174 122.820 -0.151 0.000 2.601 11 A HA 0.467 4.742 4.320 -0.075 0.000 0.291 11 A C -1.493 176.098 177.584 0.011 0.000 1.075 11 A CA -0.509 51.436 52.037 -0.154 0.000 0.671 11 A CB 3.319 22.117 19.000 -0.337 0.000 1.277 11 A HN 0.487 8.596 8.150 -0.067 0.000 0.417 12 K N 1.264 121.713 120.400 0.081 0.000 2.186 12 K HA -0.128 4.363 4.320 0.285 0.000 0.202 12 K C -1.197 175.624 176.600 0.368 0.000 1.052 12 K CA 1.510 57.931 56.287 0.223 0.000 0.965 12 K CB 0.972 33.557 32.500 0.142 0.000 0.746 12 K HN 0.497 8.772 8.250 0.040 0.000 0.457 13 N N -2.759 116.068 118.700 0.211 0.000 2.370 13 N HA 0.595 5.680 4.740 0.355 -0.131 0.303 13 N C -1.360 174.220 175.510 0.118 0.000 1.103 13 N CA -0.631 52.556 53.050 0.228 0.000 0.848 13 N CB 3.519 42.094 38.487 0.147 0.000 1.235 13 N HN -0.893 7.541 8.380 0.089 0.000 0.496 14 Y N -0.650 119.777 120.300 0.211 0.000 2.477 14 Y HA 0.633 5.527 4.550 0.243 -0.198 0.347 14 Y C -1.726 174.128 175.900 -0.077 0.000 0.981 14 Y CA -1.217 57.011 58.100 0.213 0.000 1.033 14 Y CB 5.030 43.802 38.460 0.520 0.000 1.245 14 Y HN 1.027 9.399 8.280 0.333 0.108 0.455 15 F N 1.143 121.221 119.950 0.213 0.000 2.477 15 F HA 0.615 5.404 4.527 0.093 -0.206 0.335 15 F C -1.259 174.542 175.800 0.002 0.000 1.130 15 F CA -1.527 56.523 58.000 0.083 0.000 0.948 15 F CB 3.111 42.121 39.000 0.017 0.000 1.154 15 F HN 0.951 9.404 8.300 0.445 0.114 0.439 16 L N 4.552 125.838 121.223 0.105 0.000 2.282 16 L HA 0.666 5.054 4.340 -0.278 -0.214 0.288 16 L C -0.413 176.397 176.870 -0.101 0.000 1.033 16 L CA -1.886 52.839 54.840 -0.190 0.000 0.807 16 L CB 0.358 42.196 42.059 -0.369 0.000 1.209 16 L HN 0.024 8.353 8.230 0.164 0.000 0.423 17 T N 5.217 119.596 114.554 -0.291 0.000 2.809 17 T HA 0.540 5.168 4.350 0.121 -0.205 0.284 17 T C -0.702 173.798 174.700 -0.332 0.000 0.992 17 T CA -1.392 60.641 62.100 -0.111 0.000 0.957 17 T CB 1.908 70.798 68.868 0.038 0.000 0.942 17 T HN 0.007 8.041 8.240 -0.343 0.000 0.439 18 Y N 5.319 125.651 120.300 0.053 0.000 2.478 18 Y HA 0.370 4.915 4.550 -0.008 0.000 0.329 18 Y C -2.321 173.569 175.900 -0.017 0.000 0.967 18 Y CA -2.814 55.278 58.100 -0.013 0.000 1.255 18 Y CB 1.101 39.512 38.460 -0.082 0.000 1.103 18 Y HN 0.371 8.906 8.280 0.425 0.000 0.497 19 P HA -0.002 4.401 4.420 -0.028 0.000 0.280 19 P C -0.851 176.425 177.300 -0.040 0.000 1.244 19 P CA -0.353 62.752 63.100 0.009 0.000 0.784 19 P CB 1.050 32.763 31.700 0.021 0.000 0.913 20 K N -0.537 119.805 120.400 -0.096 0.000 3.100 20 K HA -0.517 3.827 4.320 -0.114 -0.092 0.261 20 K C -1.455 175.063 176.600 -0.137 0.000 0.920 20 K CA 1.125 57.356 56.287 -0.093 0.000 0.683 20 K CB -1.975 30.503 32.500 -0.037 0.000 1.349 20 K HN 0.125 8.343 8.250 -0.170 -0.070 0.473 21 C N -0.113 119.078 119.300 -0.182 0.000 2.273 21 C HA -0.044 4.123 4.460 -0.489 0.000 0.328 21 C C -0.751 174.027 174.990 -0.353 0.000 1.275 21 C CA 0.297 59.104 59.018 -0.352 0.000 1.704 21 C CB 1.360 28.941 27.740 -0.265 0.000 2.326 21 C HN -0.261 7.882 8.230 -0.144 0.000 0.517 22 D N 6.629 126.778 120.400 -0.419 0.000 2.319 22 D HA 0.060 4.581 4.640 -0.200 0.000 0.230 22 D C -0.825 175.319 176.300 -0.260 0.000 1.094 22 D CA 0.776 54.621 54.000 -0.260 0.000 0.856 22 D CB 0.273 40.979 40.800 -0.156 0.000 0.915 22 D HN 0.308 8.339 8.370 -0.566 0.000 0.517 23 L N 0.563 121.554 121.223 -0.386 0.000 2.416 23 L HA -0.103 4.149 4.340 -0.147 0.000 0.272 23 L C 0.099 176.822 176.870 -0.245 0.000 1.161 23 L CA 0.153 54.825 54.840 -0.280 0.000 0.845 23 L CB 0.816 42.678 42.059 -0.327 0.000 1.119 23 L HN -0.805 7.007 8.230 -0.527 0.102 0.464 24 T N 2.521 116.978 114.554 -0.162 0.000 2.874 24 T HA 0.275 4.536 4.350 -0.148 0.000 0.281 24 T C 0.827 175.428 174.700 -0.165 0.000 0.994 24 T CA -1.323 60.692 62.100 -0.141 0.000 1.015 24 T CB 2.184 71.002 68.868 -0.084 0.000 1.028 24 T HN -0.280 8.101 8.240 -0.110 -0.207 0.523 25 K N 1.693 122.012 120.400 -0.135 0.000 2.217 25 K HA -0.223 3.997 4.320 -0.167 0.000 0.202 25 K C 2.254 178.799 176.600 -0.092 0.000 1.051 25 K CA 3.179 59.393 56.287 -0.122 0.000 0.952 25 K CB -0.164 32.286 32.500 -0.082 0.000 0.736 25 K HN 0.486 8.670 8.250 -0.110 0.000 0.453 26 E N 0.204 120.361 120.200 -0.071 0.000 2.047 26 E HA -0.297 4.028 4.350 -0.041 0.000 0.191 26 E C 2.250 178.815 176.600 -0.059 0.000 0.987 26 E CA 3.446 59.816 56.400 -0.051 0.000 0.799 26 E CB -0.337 29.342 29.700 -0.034 0.000 0.752 26 E HN 0.191 8.493 8.360 -0.070 0.016 0.449 27 N N 0.223 118.885 118.700 -0.065 0.000 2.142 27 N HA -0.290 4.424 4.740 -0.044 0.000 0.186 27 N C 2.279 177.744 175.510 -0.074 0.000 1.023 27 N CA 3.081 56.097 53.050 -0.056 0.000 0.852 27 N CB -0.209 38.255 38.487 -0.039 0.000 0.998 27 N HN -0.193 8.145 8.380 -0.069 0.000 0.424 28 A N 0.401 123.153 122.820 -0.113 0.000 1.969 28 A HA -0.127 4.144 4.320 -0.082 0.000 0.218 28 A C 1.958 179.484 177.584 -0.096 0.000 1.169 28 A CA 2.855 54.819 52.037 -0.122 0.000 0.635 28 A CB -0.599 18.245 19.000 -0.260 0.000 0.810 28 A HN 0.213 8.280 8.150 -0.138 0.000 0.445 29 L N -0.255 120.905 121.223 -0.105 0.000 2.056 29 L HA -0.219 4.036 4.340 -0.142 0.000 0.207 29 L C 1.768 178.543 176.870 -0.160 0.000 1.078 29 L CA 2.938 57.703 54.840 -0.126 0.000 0.749 29 L CB -1.377 40.629 42.059 -0.089 0.000 0.901 29 L HN 0.521 8.465 8.230 -0.100 0.226 0.433 30 S N -0.457 115.176 115.700 -0.111 0.000 2.368 30 S HA -0.374 4.024 4.470 -0.120 0.000 0.224 30 S C 2.320 176.853 174.600 -0.112 0.000 1.029 30 S CA 3.991 62.129 58.200 -0.103 0.000 0.988 30 S CB -0.112 63.051 63.200 -0.061 0.000 0.838 30 S HN 0.375 8.520 8.310 -0.086 0.114 0.462 31 Q N 1.345 121.088 119.800 -0.095 0.000 2.046 31 Q HA -0.289 3.998 4.340 -0.087 0.000 0.200 31 Q C 2.846 178.771 176.000 -0.126 0.000 0.975 31 Q CA 3.094 58.841 55.803 -0.093 0.000 0.836 31 Q CB 0.231 28.929 28.738 -0.066 0.000 0.896 31 Q HN 0.218 8.321 8.270 -0.083 0.117 0.428 32 I N -1.617 118.882 120.570 -0.118 0.000 2.179 32 I HA -0.332 3.750 4.170 -0.147 0.000 0.242 32 I C 2.364 178.359 176.117 -0.204 0.000 1.088 32 I CA 3.274 64.498 61.300 -0.126 0.000 1.357 32 I CB -0.888 37.087 38.000 -0.041 0.000 1.051 32 I HN 0.607 8.625 8.210 -0.096 0.134 0.409 33 T N 0.254 114.635 114.554 -0.288 0.000 2.833 33 T HA -0.220 3.794 4.350 -0.560 0.000 0.269 33 T C 0.867 175.407 174.700 -0.266 0.000 1.054 33 T CA 3.618 65.456 62.100 -0.437 0.000 1.135 33 T CB -0.189 68.324 68.868 -0.591 0.000 0.869 33 T HN 0.300 8.252 8.240 -0.264 0.129 0.466 34 N N -1.738 116.859 118.700 -0.172 0.000 2.422 34 N HA -0.069 4.616 4.740 -0.092 0.000 0.181 34 N C -0.547 174.925 175.510 -0.063 0.000 1.080 34 N CA 0.430 53.420 53.050 -0.100 0.000 0.893 34 N CB 0.606 39.048 38.487 -0.076 0.000 0.973 34 N HN -0.247 7.812 8.380 -0.167 0.221 0.456 35 L N 1.139 122.311 121.223 -0.085 0.000 2.433 35 L HA -0.092 4.267 4.340 0.032 0.000 0.275 35 L C -0.605 176.366 176.870 0.168 0.000 1.128 35 L CA -0.407 54.428 54.840 -0.009 0.000 0.875 35 L CB -0.858 40.990 42.059 -0.351 0.000 1.171 35 L HN -0.497 7.452 8.230 -0.138 0.199 0.463 36 Q N 3.208 123.133 119.800 0.207 0.000 2.382 36 Q HA -0.043 4.314 4.340 0.028 0.000 0.229 36 Q C -0.641 175.296 176.000 -0.106 0.000 1.006 36 Q CA 0.702 56.538 55.803 0.054 0.000 0.916 36 Q CB 1.373 30.105 28.738 -0.009 0.000 1.235 36 Q HN 0.084 8.484 8.270 0.217 0.000 0.512 37 T N -1.640 112.783 114.554 -0.219 0.000 2.868 37 T HA 0.297 4.173 4.350 -0.791 0.000 0.306 37 T C -1.468 173.046 174.700 -0.310 0.000 1.224 37 T CA -2.876 58.930 62.100 -0.490 0.000 1.012 37 T CB 1.458 70.004 68.868 -0.537 0.000 1.221 37 T HN -0.074 8.091 8.240 -0.124 0.000 0.499 38 P HA 0.149 4.489 4.420 -0.132 0.000 0.245 38 P C -1.033 176.206 177.300 -0.103 0.000 1.212 38 P CA 0.932 63.937 63.100 -0.158 0.000 0.774 38 P CB 0.493 32.129 31.700 -0.108 0.000 0.999 39 T N 0.587 115.061 114.554 -0.132 0.000 2.312 39 T HA 0.023 4.369 4.350 -0.006 0.000 0.175 39 T C -1.227 173.497 174.700 0.039 0.000 0.727 39 T CA -0.643 61.441 62.100 -0.026 0.000 1.333 39 T CB 1.285 70.146 68.868 -0.011 0.000 2.928 39 T HN 0.099 8.119 8.240 -0.254 0.068 0.403 40 N N -1.568 117.228 118.700 0.159 0.000 2.846 40 N HA 0.001 4.808 4.740 0.112 0.000 0.248 40 N C -2.408 173.250 175.510 0.246 0.000 1.097 40 N CA 0.643 53.792 53.050 0.164 0.000 1.013 40 N CB 1.993 40.545 38.487 0.108 0.000 1.686 40 N HN -0.043 8.503 8.380 0.277 0.000 0.520 41 K N 2.828 123.297 120.400 0.115 0.000 2.258 41 K HA 0.034 4.174 4.320 -0.300 0.000 0.284 41 K C -1.277 175.353 176.600 0.050 0.000 1.051 41 K CA 0.588 56.829 56.287 -0.076 0.000 0.923 41 K CB 0.637 33.024 32.500 -0.189 0.000 1.046 41 K HN 0.355 8.659 8.250 0.090 0.000 0.474 42 L N 3.433 124.667 121.223 0.019 0.000 2.639 42 L HA 0.228 4.672 4.340 0.174 0.000 0.183 42 L C -0.557 176.494 176.870 0.303 0.000 1.308 42 L CA 0.575 55.496 54.840 0.136 0.000 0.875 42 L CB 1.970 44.047 42.059 0.030 0.000 1.189 42 L HN 0.189 8.346 8.230 -0.122 0.000 0.523 43 F N -2.458 117.538 119.950 0.076 0.000 2.432 43 F HA 0.402 5.217 4.527 0.298 -0.109 0.329 43 F C -1.514 174.403 175.800 0.194 0.000 1.076 43 F CA -1.320 56.811 58.000 0.219 0.000 1.018 43 F CB 3.450 42.644 39.000 0.324 0.000 1.201 43 F HN -0.862 7.564 8.300 0.210 0.000 0.489 44 I N 3.257 123.567 120.570 -0.433 0.000 2.534 44 I HA 0.253 4.486 4.170 -0.118 -0.134 0.286 44 I C -2.449 173.406 176.117 -0.436 0.000 1.094 44 I CA -0.684 60.452 61.300 -0.274 0.000 1.055 44 I CB 3.267 41.163 38.000 -0.172 0.000 1.225 44 I HN 1.069 8.563 8.210 -1.051 0.086 0.435 45 K N 7.785 128.096 120.400 -0.148 0.000 2.274 45 K HA 0.551 4.784 4.320 -0.146 0.000 0.262 45 K C -2.020 174.631 176.600 0.085 0.000 0.961 45 K CA -1.619 54.656 56.287 -0.021 0.000 0.833 45 K CB 2.902 35.529 32.500 0.212 0.000 1.102 45 K HN 0.975 9.115 8.250 0.005 0.113 0.436 46 I N 7.246 127.841 120.570 0.042 0.000 2.410 46 I HA 0.385 4.776 4.170 0.147 -0.133 0.286 46 I C -1.756 174.402 176.117 0.068 0.000 1.009 46 I CA -0.864 60.481 61.300 0.074 0.000 1.111 46 I CB 3.227 41.235 38.000 0.012 0.000 1.262 46 I HN 0.284 8.489 8.210 -0.009 0.000 0.443 47 C N 6.829 126.219 119.300 0.150 0.000 2.498 47 C HA 0.363 4.851 4.460 0.047 0.000 0.316 47 C C -1.778 173.273 174.990 0.102 0.000 1.209 47 C CA -2.386 56.704 59.018 0.120 0.000 1.518 47 C CB 3.299 31.134 27.740 0.159 0.000 2.147 47 C HN 0.628 9.009 8.230 0.252 0.000 0.483 48 R N 5.891 126.411 120.500 0.033 0.000 2.428 48 R HA 0.028 4.311 4.340 -0.096 0.000 0.294 48 R C -1.804 174.503 176.300 0.012 0.000 1.000 48 R CA -0.009 56.072 56.100 -0.032 0.000 0.960 48 R CB 1.580 31.850 30.300 -0.050 0.000 1.076 48 R HN 0.662 8.948 8.270 0.026 0.000 0.475 49 E N 5.851 126.028 120.200 -0.037 0.000 2.290 49 E HA 0.207 4.627 4.350 0.116 0.000 0.274 49 E C -2.750 173.924 176.600 0.123 0.000 0.889 49 E CA -1.702 54.770 56.400 0.119 0.000 0.760 49 E CB 3.289 33.188 29.700 0.332 0.000 1.206 49 E HN 0.451 8.700 8.360 -0.185 0.000 0.419 50 L N 4.104 125.406 121.223 0.132 0.000 2.307 50 L HA 0.133 4.495 4.340 0.037 0.000 0.282 50 L C 0.361 177.365 176.870 0.223 0.000 1.051 50 L CA -0.923 53.979 54.840 0.105 0.000 0.804 50 L CB 0.531 42.624 42.059 0.057 0.000 1.197 50 L HN 0.458 8.764 8.230 0.126 0.000 0.431 51 H N 4.073 123.174 119.070 0.052 0.000 2.551 51 H HA 0.102 4.660 4.556 0.003 0.000 0.358 51 H C 0.571 175.901 175.328 0.004 0.000 1.151 51 H CA -1.208 54.846 56.048 0.011 0.000 1.374 51 H CB 1.953 31.705 29.762 -0.017 0.000 1.473 51 H HN 0.623 8.973 8.280 0.118 0.000 0.574 52 E N 3.910 124.165 120.200 0.091 0.000 2.478 52 E HA -0.186 4.193 4.350 0.049 0.000 0.198 52 E C -0.011 176.612 176.600 0.038 0.000 1.046 52 E CA 1.856 58.281 56.400 0.041 0.000 0.870 52 E CB -0.196 29.505 29.700 0.001 0.000 0.818 52 E HN 0.536 8.911 8.360 0.024 0.000 0.527 53 N N -2.542 116.195 118.700 0.062 0.000 2.398 53 N HA 0.008 4.763 4.740 0.024 0.000 0.188 53 N C 0.063 175.601 175.510 0.047 0.000 1.122 53 N CA -0.035 53.043 53.050 0.046 0.000 0.866 53 N CB -0.173 38.347 38.487 0.054 0.000 0.970 53 N HN -0.260 8.121 8.380 0.109 0.065 0.462 54 G N -1.716 107.117 108.800 0.056 0.000 2.176 54 G HA2 -0.397 3.583 3.960 0.034 0.000 0.253 54 G HA3 -0.397 3.578 3.960 0.025 0.000 0.253 54 G C -1.327 173.589 174.900 0.027 0.000 0.979 54 G CA 0.337 45.458 45.100 0.036 0.000 0.641 54 G HN -0.313 7.844 8.290 0.074 0.177 0.530 55 E N -1.002 119.223 120.200 0.042 0.000 2.216 55 E HA 0.450 4.791 4.350 -0.016 0.000 0.279 55 E C -2.521 174.037 176.600 -0.069 0.000 0.997 55 E CA -3.682 52.715 56.400 -0.005 0.000 0.817 55 E CB 0.369 30.075 29.700 0.011 0.000 1.096 55 E HN -0.112 8.242 8.360 0.086 0.058 0.393 56 P HA 0.022 4.381 4.420 -0.101 0.000 0.276 56 P C -2.108 175.068 177.300 -0.206 0.000 1.253 56 P CA -0.186 62.838 63.100 -0.127 0.000 0.766 56 P CB 0.460 32.095 31.700 -0.108 0.000 0.845 57 H N 5.326 124.168 119.070 -0.380 0.000 2.616 57 H HA 0.662 5.149 4.556 -0.420 -0.184 0.353 57 H C -1.711 173.512 175.328 -0.175 0.000 1.170 57 H CA -2.487 53.288 56.048 -0.455 0.000 1.212 57 H CB 4.274 33.459 29.762 -0.961 0.000 1.653 57 H HN 0.476 8.666 8.280 -0.150 0.000 0.537 58 L N 2.583 123.375 121.223 -0.719 0.000 2.410 58 L HA 0.280 4.348 4.340 -0.454 0.000 0.270 58 L C -2.583 174.061 176.870 -0.376 0.000 0.983 58 L CA -1.015 53.542 54.840 -0.471 0.000 0.822 58 L CB 3.437 45.340 42.059 -0.260 0.000 1.285 58 L HN -0.108 7.903 8.230 -0.363 0.000 0.409 59 H N 6.148 125.100 119.070 -0.195 0.000 2.524 59 H HA 0.752 5.566 4.556 0.214 -0.130 0.353 59 H C -1.092 174.386 175.328 0.250 0.000 1.136 59 H CA -1.851 54.270 56.048 0.122 0.000 1.193 59 H CB 3.876 33.760 29.762 0.203 0.000 1.558 59 H HN 0.776 9.031 8.280 -0.042 0.000 0.515 60 I N 1.832 122.703 120.570 0.501 0.000 2.722 60 I HA 0.576 5.085 4.170 0.290 -0.166 0.295 60 I C -2.216 174.010 176.117 0.180 0.000 1.161 60 I CA -1.128 60.365 61.300 0.322 0.000 1.032 60 I CB 4.570 42.761 38.000 0.318 0.000 1.244 60 I HN 0.091 8.677 8.210 0.626 0.000 0.421 61 L N 6.731 127.992 121.223 0.064 0.000 2.446 61 L HA 0.723 4.803 4.340 -0.727 -0.176 0.268 61 L C -2.426 174.400 176.870 -0.073 0.000 0.975 61 L CA -0.907 53.756 54.840 -0.294 0.000 0.848 61 L CB 2.848 44.743 42.059 -0.273 0.000 1.225 61 L HN 1.008 9.220 8.230 0.145 0.105 0.410 62 I N 6.173 126.689 120.570 -0.091 0.000 2.603 62 I HA 0.529 4.851 4.170 0.001 -0.151 0.300 62 I C -2.012 174.095 176.117 -0.015 0.000 1.017 62 I CA -1.634 59.638 61.300 -0.048 0.000 1.098 62 I CB 3.836 41.764 38.000 -0.120 0.000 1.279 62 I HN 1.039 9.165 8.210 -0.140 0.000 0.437 63 Q N 1.497 121.252 119.800 -0.076 0.000 2.275 63 Q HA 0.638 5.221 4.340 0.158 -0.148 0.266 63 Q C -1.061 174.850 176.000 -0.148 0.000 1.002 63 Q CA -1.522 54.277 55.803 -0.007 0.000 0.761 63 Q CB 2.160 30.900 28.738 0.004 0.000 1.255 63 Q HN 0.183 8.396 8.270 -0.095 0.000 0.446 64 F N 3.920 123.948 119.950 0.130 0.000 2.378 64 F HA 0.421 5.114 4.527 0.071 -0.124 0.325 64 F C 0.368 176.194 175.800 0.043 0.000 1.097 64 F CA -0.446 57.608 58.000 0.090 0.000 1.079 64 F CB 1.171 40.249 39.000 0.130 0.000 1.240 64 F HN 0.792 9.482 8.300 0.651 0.000 0.519 65 E N 0.643 120.965 120.200 0.203 0.000 2.153 65 E HA -0.233 4.147 4.350 0.051 0.000 0.194 65 E C 0.289 176.957 176.600 0.113 0.000 0.988 65 E CA 2.564 59.028 56.400 0.106 0.000 0.811 65 E CB 0.859 30.607 29.700 0.081 0.000 0.746 65 E HN 0.088 8.578 8.360 0.217 0.000 0.466 66 G N -2.597 106.298 108.800 0.159 0.000 2.569 66 G HA2 0.241 4.256 3.960 0.092 0.000 0.300 66 G HA3 0.241 4.255 3.960 0.089 0.000 0.300 66 G C -2.331 172.662 174.900 0.154 0.000 1.269 66 G CA -1.003 44.168 45.100 0.119 0.000 0.959 66 G HN -0.795 7.615 8.290 0.216 0.010 0.478 67 K N 0.480 120.945 120.400 0.109 0.000 2.402 67 K HA -0.323 4.210 4.320 0.147 -0.125 0.279 67 K C -0.997 175.674 176.600 0.119 0.000 1.082 67 K CA 0.945 57.298 56.287 0.109 0.000 1.080 67 K CB -0.015 32.517 32.500 0.053 0.000 0.899 67 K HN 0.078 8.375 8.250 0.077 0.000 0.469 68 Y N 6.740 127.024 120.300 -0.026 0.000 2.304 68 Y HA 0.016 4.425 4.550 -0.234 0.000 0.328 68 Y C -1.553 174.363 175.900 0.026 0.000 1.123 68 Y CA -1.720 56.272 58.100 -0.179 0.000 1.218 68 Y CB 2.027 40.069 38.460 -0.697 0.000 1.207 68 Y HN 0.407 8.866 8.280 0.298 0.000 0.495 69 N N 7.355 125.867 118.700 -0.314 0.000 2.462 69 N HA 0.285 5.058 4.740 -0.265 -0.192 0.242 69 N C -0.685 174.326 175.510 -0.832 0.000 1.010 69 N CA -0.211 52.593 53.050 -0.409 0.000 0.939 69 N CB 1.187 39.562 38.487 -0.187 0.000 1.127 69 N HN 0.292 8.685 8.380 0.022 0.000 0.509 70 C N 8.284 127.158 119.300 -0.711 0.000 2.494 70 C HA 0.211 4.277 4.460 -0.657 0.000 0.424 70 C C -0.123 174.758 174.990 -0.183 0.000 1.188 70 C CA -1.986 56.692 59.018 -0.567 0.000 1.620 70 C CB -1.540 25.842 27.740 -0.597 0.000 1.706 70 C HN 0.719 8.655 8.230 -0.305 0.111 0.543 71 T N 4.740 119.203 114.554 -0.152 0.000 3.287 71 T HA 0.044 4.258 4.350 -0.375 -0.089 0.253 71 T C -1.651 173.202 174.700 0.255 0.000 0.975 71 T CA 0.102 62.156 62.100 -0.077 0.000 0.912 71 T CB -1.075 67.732 68.868 -0.102 0.000 1.071 71 T HN -0.339 7.755 8.240 -0.182 0.037 0.578 72 N N -0.004 118.919 118.700 0.372 0.000 2.578 72 N HA 0.078 4.999 4.740 0.302 0.000 0.282 72 N C -1.037 174.654 175.510 0.302 0.000 1.119 72 N CA -0.173 53.055 53.050 0.297 0.000 0.948 72 N CB 1.498 40.067 38.487 0.136 0.000 1.546 72 N HN -0.662 7.833 8.380 0.348 0.094 0.525 73 Q N 4.392 124.267 119.800 0.124 0.000 2.294 73 Q HA 0.052 4.553 4.340 0.268 0.000 0.256 73 Q C -1.043 174.922 176.000 -0.059 0.000 0.907 73 Q CA 0.768 56.588 55.803 0.027 0.000 0.954 73 Q CB -1.474 27.102 28.738 -0.269 0.000 1.102 73 Q HN 0.375 8.631 8.270 -0.022 0.000 0.429 74 R N -2.712 117.824 120.500 0.060 0.000 2.394 74 R HA 0.107 4.826 4.340 -0.027 -0.396 0.220 74 R C 0.783 177.146 176.300 0.105 0.000 0.887 74 R CA 0.246 56.368 56.100 0.037 0.000 1.034 74 R CB 0.798 31.114 30.300 0.027 0.000 1.179 74 R HN -0.706 7.540 8.270 0.135 0.105 0.561 75 F N 2.615 122.546 119.950 -0.031 0.000 2.234 75 F HA -0.184 4.279 4.527 -0.108 0.000 0.296 75 F C -0.341 175.370 175.800 -0.148 0.000 1.089 75 F CA 1.482 59.402 58.000 -0.134 0.000 1.343 75 F CB 0.416 39.274 39.000 -0.236 0.000 1.040 75 F HN -0.931 7.537 8.300 0.280 0.000 0.498 76 F N -3.903 115.968 119.950 -0.131 0.000 2.731 76 F HA -0.079 4.181 4.527 -0.445 0.000 0.304 76 F C -1.003 174.773 175.800 -0.039 0.000 1.133 76 F CA -0.141 57.742 58.000 -0.194 0.000 1.380 76 F CB -0.156 38.834 39.000 -0.017 0.000 1.079 76 F HN -0.175 8.251 8.300 0.211 0.000 0.550 77 D N 1.093 121.545 120.400 0.086 0.000 2.346 77 D HA -0.134 4.593 4.640 0.145 0.000 0.267 77 D C -0.614 175.701 176.300 0.025 0.000 1.320 77 D CA 1.163 55.205 54.000 0.069 0.000 0.951 77 D CB -0.489 40.309 40.800 -0.003 0.000 1.079 77 D HN -0.815 7.368 8.370 0.025 0.202 0.509 78 L N 5.425 126.727 121.223 0.131 0.000 2.317 78 L HA 0.219 4.740 4.340 0.008 -0.177 0.281 78 L C -1.024 175.866 176.870 0.033 0.000 1.024 78 L CA -0.768 54.141 54.840 0.114 0.000 0.810 78 L CB 2.528 44.740 42.059 0.256 0.000 1.240 78 L HN -0.041 8.338 8.230 0.248 0.000 0.427 79 V N -0.166 119.668 119.914 -0.133 0.000 3.046 79 V HA 0.519 4.313 4.120 -0.653 -0.066 0.316 79 V C -1.246 174.789 176.094 -0.098 0.000 1.104 79 V CA -3.799 58.283 62.300 -0.363 0.000 1.006 79 V CB 2.903 34.335 31.823 -0.652 0.000 1.058 79 V HN -0.274 8.010 8.190 -0.110 -0.160 0.440 80 S N 1.666 117.283 115.700 -0.139 0.000 2.439 80 S HA 0.432 5.055 4.470 0.254 0.000 0.282 80 S C -0.404 174.221 174.600 0.041 0.000 1.170 80 S CA -3.188 55.093 58.200 0.135 0.000 1.054 80 S CB 0.617 63.978 63.200 0.268 0.000 0.956 80 S HN 0.172 8.218 8.310 -0.440 0.000 0.490 81 P HA 0.081 4.504 4.420 0.006 0.000 0.242 81 P C -0.605 176.710 177.300 0.025 0.000 1.197 81 P CA 1.313 64.424 63.100 0.018 0.000 0.765 81 P CB 0.109 31.814 31.700 0.008 0.000 0.936 82 T N -4.675 109.904 114.554 0.043 0.000 2.969 82 T HA -0.043 4.323 4.350 0.027 0.000 0.250 82 T C -0.281 174.445 174.700 0.044 0.000 1.021 82 T CA -0.028 62.095 62.100 0.039 0.000 1.003 82 T CB 1.564 70.456 68.868 0.040 0.000 1.040 82 T HN -0.586 7.625 8.240 0.066 0.069 0.492 83 R N 0.626 121.161 120.500 0.059 0.000 2.686 83 R HA 0.185 4.549 4.340 0.040 0.000 0.283 83 R C -0.944 175.374 176.300 0.029 0.000 0.978 83 R CA -1.265 54.868 56.100 0.054 0.000 0.897 83 R CB 2.510 32.867 30.300 0.094 0.000 1.192 83 R HN -0.721 7.473 8.270 0.072 0.119 0.457 84 S N 4.853 120.560 115.700 0.013 0.000 3.864 84 S HA -0.096 4.386 4.470 0.019 0.000 0.202 84 S C -1.660 172.911 174.600 -0.047 0.000 1.402 84 S CA 0.454 58.650 58.200 -0.007 0.000 1.072 84 S CB -0.870 62.317 63.200 -0.022 0.000 1.383 84 S HN 0.466 8.784 8.310 0.014 0.000 0.458 85 A N 1.284 124.064 122.820 -0.066 0.000 2.371 85 A HA 0.454 4.682 4.320 -0.152 0.000 0.311 85 A C -2.358 174.966 177.584 -0.432 0.000 1.068 85 A CA -1.035 50.891 52.037 -0.185 0.000 0.744 85 A CB 3.121 22.079 19.000 -0.070 0.000 1.239 85 A HN 0.033 8.066 8.150 -0.060 0.081 0.435 86 H N 1.013 119.735 119.070 -0.580 0.000 2.499 86 H HA 0.160 4.268 4.556 -0.748 0.000 0.340 86 H C -1.209 173.795 175.328 -0.539 0.000 1.148 86 H CA -1.537 54.157 56.048 -0.590 0.000 1.215 86 H CB 2.838 32.465 29.762 -0.225 0.000 1.529 86 H HN 0.247 8.422 8.280 -0.175 0.000 0.510 87 F N 1.259 121.321 119.950 0.187 0.000 2.529 87 F HA 0.226 4.855 4.527 0.170 0.000 0.320 87 F C -1.446 174.489 175.800 0.226 0.000 1.118 87 F CA -1.814 56.295 58.000 0.181 0.000 0.915 87 F CB 2.609 41.710 39.000 0.169 0.000 1.161 87 F HN 0.971 9.062 8.300 -0.168 0.108 0.445 88 H N 4.975 124.200 119.070 0.257 0.000 2.673 88 H HA 0.358 5.002 4.556 0.148 0.000 0.293 88 H C -1.802 173.577 175.328 0.085 0.000 1.065 88 H CA -4.327 51.808 56.048 0.145 0.000 1.236 88 H CB 0.445 30.261 29.762 0.090 0.000 1.389 88 H HN 0.320 8.836 8.280 0.393 0.000 0.481 89 P HA 0.043 4.401 4.420 -0.277 -0.104 0.274 89 P C -1.544 175.646 177.300 -0.183 0.000 1.246 89 P CA -0.968 62.006 63.100 -0.211 0.000 0.795 89 P CB 1.225 32.549 31.700 -0.627 0.000 1.006 90 N N 0.234 118.778 118.700 -0.259 0.000 2.414 90 N HA 0.131 4.814 4.740 -0.095 0.000 0.256 90 N C -0.570 174.915 175.510 -0.042 0.000 1.029 90 N CA -0.789 52.190 53.050 -0.120 0.000 0.948 90 N CB 1.314 39.742 38.487 -0.098 0.000 1.102 90 N HN 0.038 8.224 8.380 -0.324 0.000 0.496 91 I N 4.868 125.505 120.570 0.111 0.000 2.395 91 I HA -0.010 4.146 4.170 -0.023 0.000 0.289 91 I C -0.585 175.706 176.117 0.289 0.000 1.023 91 I CA 0.206 61.614 61.300 0.180 0.000 1.350 91 I CB 0.560 38.788 38.000 0.380 0.000 1.409 91 I HN 0.410 8.745 8.210 0.209 0.000 0.507 92 Q N 6.447 126.429 119.800 0.303 0.000 2.305 92 Q HA 0.293 4.755 4.340 0.204 0.000 0.271 92 Q C -1.223 174.877 176.000 0.167 0.000 1.046 92 Q CA -1.237 54.706 55.803 0.234 0.000 0.798 92 Q CB 5.092 33.938 28.738 0.180 0.000 1.286 92 Q HN -0.006 8.459 8.270 0.323 0.000 0.435 93 G N 0.970 109.748 108.800 -0.036 0.000 2.327 93 G HA2 0.315 3.944 3.960 -0.765 0.000 0.302 93 G HA3 0.315 4.051 3.960 -0.374 0.000 0.302 93 G C -1.956 172.890 174.900 -0.090 0.000 1.113 93 G CA -0.794 44.110 45.100 -0.326 0.000 0.921 93 G HN 0.419 8.713 8.290 0.006 0.000 0.425 94 A N 6.676 129.492 122.820 -0.007 0.000 2.310 94 A HA 0.209 4.611 4.320 0.137 0.000 0.300 94 A C -0.648 176.971 177.584 0.058 0.000 1.269 94 A CA -0.712 51.410 52.037 0.142 0.000 0.909 94 A CB 0.827 20.054 19.000 0.378 0.000 1.144 94 A HN 0.591 8.575 8.150 -0.081 0.118 0.540 95 K N 5.055 125.479 120.400 0.039 0.000 3.040 95 K HA -0.187 4.136 4.320 0.004 0.000 0.353 95 K C 0.242 176.878 176.600 0.059 0.000 1.045 95 K CA 0.136 56.438 56.287 0.026 0.000 1.127 95 K CB 0.468 32.975 32.500 0.012 0.000 1.003 95 K HN 0.352 8.624 8.250 0.035 0.000 0.438 96 S N -1.073 114.657 115.700 0.050 0.000 2.541 96 S HA 0.000 4.521 4.470 0.084 0.000 0.283 96 S C -0.658 173.983 174.600 0.068 0.000 1.196 96 S CA 0.482 58.721 58.200 0.065 0.000 1.062 96 S CB -0.278 62.951 63.200 0.048 0.000 1.009 96 S HN 0.009 8.340 8.310 0.034 0.000 0.502 97 S N 3.124 118.877 115.700 0.088 0.000 2.841 97 S HA -0.014 4.493 4.470 0.061 0.000 0.283 97 S C -0.348 174.312 174.600 0.101 0.000 0.839 97 S CA -0.019 58.228 58.200 0.078 0.000 0.843 97 S CB 0.756 63.994 63.200 0.063 0.000 1.059 97 S HN 0.047 8.422 8.310 0.107 0.000 0.502 98 S N 3.706 119.450 115.700 0.074 0.000 2.562 98 S HA -0.049 4.478 4.470 0.094 0.000 0.221 98 S C 0.885 175.508 174.600 0.037 0.000 0.975 98 S CA 1.685 59.922 58.200 0.062 0.000 0.918 98 S CB 0.108 63.332 63.200 0.040 0.000 0.772 98 S HN 0.480 8.824 8.310 0.056 0.000 0.531 99 D N 1.835 122.267 120.400 0.053 0.000 2.239 99 D HA -0.239 4.425 4.640 0.040 0.000 0.202 99 D C 1.418 177.771 176.300 0.088 0.000 0.993 99 D CA 2.840 56.872 54.000 0.054 0.000 0.874 99 D CB -0.282 40.543 40.800 0.041 0.000 0.922 99 D HN 0.244 8.594 8.370 0.056 0.054 0.464 100 V N -2.898 117.073 119.914 0.096 0.000 2.358 100 V HA -0.357 3.922 4.120 0.266 0.000 0.246 100 V C 1.704 177.730 176.094 -0.114 0.000 1.047 100 V CA 3.695 66.057 62.300 0.103 0.000 1.035 100 V CB -0.073 31.837 31.823 0.145 0.000 0.658 100 V HN -0.844 7.369 8.190 0.103 0.038 0.452 101 K N 0.061 120.306 120.400 -0.259 0.000 2.057 101 K HA -0.307 3.618 4.320 -0.659 0.000 0.207 101 K C 2.399 178.903 176.600 -0.159 0.000 1.049 101 K CA 2.729 58.798 56.287 -0.364 0.000 0.931 101 K CB -0.975 31.365 32.500 -0.266 0.000 0.714 101 K HN 0.281 8.327 8.250 -0.155 0.112 0.440 102 S N -0.392 115.279 115.700 -0.048 0.000 2.359 102 S HA -0.295 4.158 4.470 -0.028 0.000 0.224 102 S C 2.259 176.882 174.600 0.039 0.000 1.035 102 S CA 3.759 61.959 58.200 -0.000 0.000 1.018 102 S CB -0.182 63.036 63.200 0.030 0.000 0.876 102 S HN -0.411 7.808 8.310 -0.028 0.074 0.448 103 Y N 1.808 122.090 120.300 -0.031 0.000 2.293 103 Y HA -0.288 4.270 4.550 0.014 0.000 0.291 103 Y C 1.234 177.141 175.900 0.012 0.000 1.137 103 Y CA 2.741 60.847 58.100 0.010 0.000 1.202 103 Y CB 0.050 38.545 38.460 0.058 0.000 0.990 103 Y HN -0.474 7.941 8.280 0.225 0.000 0.537 104 I N -1.573 118.926 120.570 -0.118 0.000 2.315 104 I HA -0.569 3.461 4.170 -0.234 0.000 0.248 104 I C 1.323 177.345 176.117 -0.159 0.000 1.117 104 I CA 3.470 64.667 61.300 -0.172 0.000 1.404 104 I CB 0.049 37.924 38.000 -0.208 0.000 1.071 104 I HN -0.034 7.967 8.210 -0.005 0.206 0.419 105 D N -0.167 120.149 120.400 -0.141 0.000 2.219 105 D HA -0.205 4.384 4.640 -0.085 0.000 0.205 105 D C 1.219 177.465 176.300 -0.090 0.000 0.970 105 D CA 2.384 56.326 54.000 -0.097 0.000 0.851 105 D CB 0.319 41.073 40.800 -0.078 0.000 0.943 105 D HN 0.199 8.301 8.370 -0.136 0.187 0.488 106 K N -0.357 119.969 120.400 -0.123 0.000 2.408 106 K HA -0.106 4.177 4.320 -0.062 0.000 0.231 106 K C -0.628 175.887 176.600 -0.141 0.000 1.261 106 K CA -0.162 56.060 56.287 -0.108 0.000 1.193 106 K CB -1.425 31.029 32.500 -0.077 0.000 1.431 106 K HN -0.689 7.319 8.250 -0.149 0.152 0.243 107 D N 1.549 121.894 120.400 -0.092 0.000 2.433 107 D HA -0.007 4.570 4.640 -0.105 0.000 0.255 107 D C 0.096 176.369 176.300 -0.045 0.000 1.226 107 D CA -0.257 53.700 54.000 -0.072 0.000 1.015 107 D CB 0.924 41.701 40.800 -0.037 0.000 1.091 107 D HN -0.068 8.213 8.370 -0.068 0.049 0.527 108 G N -0.609 108.173 108.800 -0.031 0.000 2.789 108 G HA2 -0.244 3.709 3.960 -0.013 0.000 0.353 108 G HA3 -0.244 3.708 3.960 -0.014 0.000 0.353 108 G C -1.502 173.391 174.900 -0.012 0.000 1.220 108 G CA -0.485 44.605 45.100 -0.017 0.000 1.204 108 G HN 0.035 8.306 8.290 -0.031 0.000 0.574 109 D N 0.174 120.569 120.400 -0.009 0.000 2.800 109 D HA -0.273 4.362 4.640 -0.008 0.000 0.232 109 D C -1.289 175.005 176.300 -0.010 0.000 1.137 109 D CA 1.312 55.307 54.000 -0.008 0.000 0.718 109 D CB -0.351 40.447 40.800 -0.003 0.000 1.084 109 D HN 0.305 8.669 8.370 -0.009 0.000 0.432 110 V N -7.971 111.935 119.914 -0.014 0.000 3.141 110 V HA 0.269 4.382 4.120 -0.013 0.000 0.312 110 V C -2.689 173.397 176.094 -0.014 0.000 1.157 110 V CA -3.003 59.288 62.300 -0.016 0.000 1.041 110 V CB 3.463 35.268 31.823 -0.030 0.000 1.071 110 V HN -0.788 7.386 8.190 -0.015 0.007 0.441 111 L N 1.305 122.520 121.223 -0.013 0.000 2.322 111 L HA 0.438 4.777 4.340 -0.001 0.000 0.279 111 L C -1.594 175.266 176.870 -0.017 0.000 1.036 111 L CA -0.813 54.023 54.840 -0.006 0.000 0.807 111 L CB 2.507 44.565 42.059 -0.002 0.000 1.226 111 L HN 0.161 8.383 8.230 -0.012 0.000 0.433 112 E N 3.963 124.157 120.200 -0.009 0.000 2.234 112 E HA 0.345 4.729 4.350 -0.141 -0.119 0.266 112 E C -1.708 174.879 176.600 -0.021 0.000 0.877 112 E CA -1.162 55.203 56.400 -0.057 0.000 0.758 112 E CB 2.938 32.643 29.700 0.009 0.000 1.170 112 E HN 0.096 8.460 8.360 0.007 0.000 0.415 113 W N 6.211 127.293 121.300 -0.364 0.000 3.127 113 W HA 0.192 4.765 4.660 -0.145 0.000 0.330 113 W C -1.683 174.633 176.519 -0.339 0.000 1.187 113 W CA -0.115 57.074 57.345 -0.260 0.000 1.198 113 W CB 3.256 32.598 29.460 -0.196 0.000 1.408 113 W HN 0.446 8.409 8.180 -0.360 0.000 0.529 114 G N 4.386 112.878 108.800 -0.514 0.000 2.877 114 G HA2 -0.391 3.159 3.960 -0.683 0.000 0.279 114 G HA3 -0.391 3.986 3.960 0.298 -0.238 0.279 114 G C -1.696 173.354 174.900 0.249 0.000 1.431 114 G CA 0.065 45.029 45.100 -0.228 0.000 0.883 114 G HN 0.116 7.534 8.290 -1.454 0.000 0.547 115 T N 2.220 116.988 114.554 0.357 0.000 2.809 115 T HA 0.217 4.902 4.350 0.559 0.000 0.284 115 T C -1.318 173.563 174.700 0.301 0.000 0.992 115 T CA -0.535 61.798 62.100 0.389 0.000 0.957 115 T CB 1.803 70.741 68.868 0.116 0.000 0.942 115 T HN -0.165 8.205 8.240 0.217 0.000 0.439 116 F N 6.987 126.795 119.950 -0.237 0.000 2.410 116 F HA 0.173 4.866 4.527 -0.056 -0.200 0.334 116 F C -0.661 175.026 175.800 -0.189 0.000 1.134 116 F CA -0.021 57.758 58.000 -0.369 0.000 1.227 116 F CB 2.067 40.448 39.000 -1.032 0.000 1.194 116 F HN 0.176 8.229 8.300 -0.412 0.000 0.571 117 Q N 4.618 124.267 119.800 -0.250 0.000 2.268 117 Q HA 0.249 4.620 4.340 0.052 0.000 0.266 117 Q C -1.608 174.349 176.000 -0.072 0.000 1.006 117 Q CA -1.237 54.524 55.803 -0.070 0.000 0.824 117 Q CB 2.540 31.230 28.738 -0.080 0.000 1.306 117 Q HN 0.120 8.084 8.270 -0.873 -0.218 0.424 118 I N 4.046 124.670 120.570 0.090 0.000 2.371 118 I HA -0.055 4.197 4.170 0.138 0.000 0.290 118 I C -0.277 175.865 176.117 0.041 0.000 1.028 118 I CA -0.253 61.114 61.300 0.110 0.000 1.345 118 I CB 0.562 38.649 38.000 0.144 0.000 1.407 118 I HN 0.279 8.552 8.210 0.105 0.000 0.501 119 D N 6.802 127.221 120.400 0.031 0.000 2.277 119 D HA 0.151 4.797 4.640 0.010 0.000 0.249 119 D C 0.149 176.466 176.300 0.028 0.000 1.134 119 D CA 0.302 54.313 54.000 0.019 0.000 0.863 119 D CB 0.936 41.744 40.800 0.014 0.000 1.143 119 D HN 0.173 8.567 8.370 0.041 0.000 0.458 120 G N 2.058 110.870 108.800 0.021 0.000 2.302 120 G HA2 -0.122 3.849 3.960 0.018 0.000 0.276 120 G HA3 -0.122 3.853 3.960 0.025 0.000 0.276 120 G C -2.162 172.749 174.900 0.018 0.000 1.316 120 G CA -0.701 44.412 45.100 0.021 0.000 0.988 120 G HN -0.209 8.091 8.290 0.016 0.000 0.479 121 R N 0.000 120.510 120.500 0.017 0.000 2.786 121 R HA 0.000 4.348 4.340 0.013 0.000 0.208 121 R CA 0.000 56.108 56.100 0.013 0.000 0.921 121 R CB 0.000 30.306 30.300 0.011 0.000 0.687 121 R HN 0.000 8.280 8.270 0.017 0.000 0.535