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 1nee_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDDYEKLLER AIDQLPPEVF ETKRFEVPKA YSVIQGNRTF IQNFREVADA DATA SEQUENCE LNRDPQHLLK FLLRELGTAG NLEGGRAILQ GKFTHFLINE RIEDYVNKFV DATA SEQUENCE ICHECNRPDT RIIREGRISL LKCEACGAKA PLKNV 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 4.502 4.480 0.037 0.000 0.227 1 M C 0.000 176.320 176.300 0.033 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 D N -0.376 120.048 120.400 0.040 0.000 2.840 2 D HA 0.187 4.857 4.640 0.050 0.000 0.277 2 D C 0.298 176.637 176.300 0.064 0.000 1.066 2 D CA 0.809 54.837 54.000 0.048 0.000 0.979 2 D CB 0.453 41.275 40.800 0.036 0.000 1.157 2 D HN -0.125 8.269 8.370 0.039 0.000 0.466 3 D N -0.530 119.918 120.400 0.081 0.000 2.092 3 D HA -0.157 4.538 4.640 0.091 0.000 0.203 3 D C 1.757 178.165 176.300 0.179 0.000 0.978 3 D CA 1.804 55.874 54.000 0.117 0.000 0.861 3 D CB 0.334 41.204 40.800 0.117 0.000 1.005 3 D HN -0.136 8.275 8.370 0.068 0.000 0.450 4 Y N 1.437 121.733 120.300 -0.006 0.000 2.758 4 Y HA -0.121 4.423 4.550 -0.011 0.000 0.351 4 Y C -0.381 175.512 175.900 -0.011 0.000 1.214 4 Y CA -0.764 57.330 58.100 -0.010 0.000 1.983 4 Y CB -1.773 36.681 38.460 -0.010 0.000 2.062 4 Y HN -0.119 8.335 8.280 0.290 0.000 0.416 5 E N 3.022 123.233 120.200 0.019 0.000 2.442 5 E HA -0.136 4.227 4.350 0.021 0.000 0.260 5 E C 0.544 177.115 176.600 -0.048 0.000 1.148 5 E CA 0.168 56.562 56.400 -0.010 0.000 0.976 5 E CB 0.651 30.333 29.700 -0.029 0.000 0.967 5 E HN -0.187 8.126 8.360 0.006 0.050 0.454 6 K N 2.477 122.858 120.400 -0.032 0.000 3.016 6 K HA 0.118 4.406 4.320 -0.054 0.000 0.226 6 K C -0.992 175.574 176.600 -0.057 0.000 1.245 6 K CA -1.070 55.193 56.287 -0.040 0.000 1.174 6 K CB -1.526 30.966 32.500 -0.014 0.000 1.572 6 K HN 0.277 8.518 8.250 -0.016 0.000 0.462 7 L N -1.654 119.518 121.223 -0.084 0.000 2.456 7 L HA 0.161 4.446 4.340 -0.091 0.000 0.277 7 L C 0.112 176.930 176.870 -0.087 0.000 1.124 7 L CA 0.594 55.376 54.840 -0.097 0.000 0.880 7 L CB -0.458 41.524 42.059 -0.129 0.000 1.192 7 L HN -0.406 7.698 8.230 -0.099 0.066 0.463 8 L N 2.683 123.863 121.223 -0.073 0.000 2.558 8 L HA -0.017 4.286 4.340 -0.061 0.000 0.225 8 L C 0.021 176.852 176.870 -0.066 0.000 1.128 8 L CA 0.126 54.928 54.840 -0.063 0.000 0.868 8 L CB 0.189 42.216 42.059 -0.052 0.000 1.006 8 L HN 0.344 8.533 8.230 -0.069 0.000 0.454 9 E N -1.479 118.674 120.200 -0.078 0.000 2.637 9 E HA -0.311 3.985 4.350 -0.090 0.000 0.265 9 E C -1.043 175.522 176.600 -0.059 0.000 1.073 9 E CA 0.245 56.600 56.400 -0.074 0.000 0.778 9 E CB -0.819 28.843 29.700 -0.064 0.000 1.362 9 E HN -0.179 8.069 8.360 -0.091 0.058 0.413 10 R N -0.823 119.640 120.500 -0.061 0.000 2.308 10 R HA -0.062 4.243 4.340 -0.058 0.000 0.325 10 R C -0.665 175.607 176.300 -0.047 0.000 1.161 10 R CA -0.244 55.821 56.100 -0.059 0.000 1.022 10 R CB -1.331 28.927 30.300 -0.070 0.000 1.091 10 R HN 0.028 8.239 8.270 -0.065 0.020 0.497 11 A N 2.342 125.141 122.820 -0.036 0.000 2.860 11 A HA -0.277 4.137 4.320 -0.011 -0.100 0.267 11 A C -1.043 176.541 177.584 0.000 0.000 1.421 11 A CA 1.020 53.047 52.037 -0.016 0.000 0.831 11 A CB -1.108 17.882 19.000 -0.017 0.000 1.041 11 A HN 0.166 8.293 8.150 -0.038 0.000 0.623 12 I N -3.662 116.900 120.570 -0.013 0.000 3.889 12 I HA 0.068 4.257 4.170 0.032 0.000 0.332 12 I C -0.378 175.751 176.117 0.021 0.000 1.493 12 I CA 0.280 61.576 61.300 -0.007 0.000 1.158 12 I CB -0.659 37.289 38.000 -0.088 0.000 1.117 12 I HN -0.167 8.000 8.210 -0.028 0.026 0.411 13 D N -0.199 120.217 120.400 0.028 0.000 2.295 13 D HA 0.015 4.701 4.640 0.078 0.000 0.088 13 D C 0.010 176.333 176.300 0.038 0.000 1.406 13 D CA 0.463 54.489 54.000 0.044 0.000 1.347 13 D CB 0.055 40.869 40.800 0.024 0.000 2.470 13 D HN -0.156 8.149 8.370 0.018 0.076 0.195 14 Q N 0.469 120.282 119.800 0.022 0.000 2.373 14 Q HA 0.044 4.399 4.340 0.024 0.000 0.210 14 Q C 0.139 176.146 176.000 0.011 0.000 0.913 14 Q CA 0.415 56.229 55.803 0.018 0.000 0.911 14 Q CB 0.865 29.611 28.738 0.014 0.000 1.040 14 Q HN 0.211 8.490 8.270 0.015 0.000 0.521 15 L N 2.476 123.701 121.223 0.004 0.000 2.562 15 L HA 0.101 4.438 4.340 -0.004 0.000 0.271 15 L C -1.359 175.512 176.870 0.002 0.000 1.167 15 L CA -0.885 53.953 54.840 -0.003 0.000 0.917 15 L CB 0.340 42.389 42.059 -0.016 0.000 1.187 15 L HN -0.252 7.979 8.230 0.002 0.000 0.482 16 P HA 0.134 4.563 4.420 0.016 0.000 0.270 16 P C -1.404 175.902 177.300 0.010 0.000 1.221 16 P CA -1.264 61.842 63.100 0.010 0.000 0.788 16 P CB -0.361 31.345 31.700 0.010 0.000 0.904 17 P HA -0.051 4.385 4.420 0.026 0.000 0.269 17 P C -0.395 176.924 177.300 0.032 0.000 1.376 17 P CA 0.175 63.292 63.100 0.029 0.000 0.775 17 P CB -1.055 30.669 31.700 0.039 0.000 1.345 18 E N -1.513 118.696 120.200 0.015 0.000 2.038 18 E HA -0.282 4.090 4.350 0.037 0.000 0.195 18 E C 0.243 176.843 176.600 -0.001 0.000 1.000 18 E CA 1.819 58.228 56.400 0.015 0.000 0.803 18 E CB 0.034 29.733 29.700 -0.003 0.000 0.750 18 E HN -0.153 8.052 8.360 0.007 0.160 0.448 19 V N -0.157 119.713 119.914 -0.073 0.000 2.508 19 V HA -0.152 3.760 4.120 -0.346 0.000 0.281 19 V C -0.212 175.781 176.094 -0.168 0.000 1.041 19 V CA 0.205 62.369 62.300 -0.228 0.000 1.016 19 V CB -0.218 31.458 31.823 -0.245 0.000 0.984 19 V HN -0.402 7.752 8.190 -0.060 0.000 0.478 20 F N 5.049 125.005 119.950 0.009 0.000 2.456 20 F HA 0.165 4.701 4.527 0.014 0.000 0.358 20 F C -0.215 175.592 175.800 0.012 0.000 1.095 20 F CA -0.468 57.539 58.000 0.012 0.000 1.216 20 F CB 0.562 39.569 39.000 0.011 0.000 1.125 20 F HN 0.026 7.749 8.300 -0.962 0.000 0.549 21 E N 2.717 123.023 120.200 0.176 0.000 2.411 21 E HA 0.019 4.467 4.350 0.164 0.000 0.279 21 E C -1.665 174.990 176.600 0.093 0.000 1.132 21 E CA -0.450 56.018 56.400 0.114 0.000 0.876 21 E CB 2.271 31.983 29.700 0.020 0.000 1.335 21 E HN -0.001 8.465 8.360 0.177 0.000 0.436 22 T N 2.958 117.559 114.554 0.078 0.000 2.767 22 T HA 0.149 4.548 4.350 0.081 0.000 0.288 22 T C -0.741 173.998 174.700 0.065 0.000 0.963 22 T CA -0.163 61.983 62.100 0.076 0.000 1.019 22 T CB 0.469 69.385 68.868 0.080 0.000 0.923 22 T HN 0.175 8.459 8.240 0.074 0.000 0.468 23 K N 7.034 127.480 120.400 0.077 0.000 2.250 23 K HA 0.088 4.430 4.320 0.035 0.000 0.285 23 K C -0.321 176.351 176.600 0.119 0.000 1.097 23 K CA -0.150 56.183 56.287 0.077 0.000 0.913 23 K CB -0.163 32.401 32.500 0.105 0.000 1.179 23 K HN 0.431 8.732 8.250 0.084 0.000 0.462 24 R N 4.871 125.420 120.500 0.081 0.000 2.296 24 R HA 0.181 4.645 4.340 0.208 0.000 0.327 24 R C -0.593 175.780 176.300 0.122 0.000 1.137 24 R CA -0.628 55.549 56.100 0.129 0.000 1.020 24 R CB -0.235 30.114 30.300 0.082 0.000 1.110 24 R HN 0.298 8.586 8.270 0.031 0.000 0.499 25 F N 6.573 126.619 119.950 0.161 0.000 2.499 25 F HA 0.014 4.598 4.527 0.095 0.000 0.353 25 F C -1.825 174.104 175.800 0.215 0.000 1.196 25 F CA -0.720 57.369 58.000 0.149 0.000 1.244 25 F CB -0.262 38.804 39.000 0.109 0.000 1.577 25 F HN 0.333 8.899 8.300 0.443 0.000 0.614 26 E N 3.471 123.838 120.200 0.278 0.000 2.287 26 E HA 0.285 4.786 4.350 0.251 0.000 0.274 26 E C -2.232 174.432 176.600 0.106 0.000 0.896 26 E CA -0.741 55.769 56.400 0.182 0.000 0.788 26 E CB 2.962 32.681 29.700 0.030 0.000 1.244 26 E HN -0.364 8.076 8.360 0.134 0.000 0.408 27 V N 5.171 125.153 119.914 0.113 0.000 2.777 27 V HA 0.250 4.401 4.120 0.052 0.000 0.306 27 V C -2.372 173.764 176.094 0.070 0.000 1.112 27 V CA -3.441 58.903 62.300 0.072 0.000 0.917 27 V CB 3.129 34.989 31.823 0.062 0.000 1.018 27 V HN 0.099 8.376 8.190 0.145 0.000 0.426 28 P HA -0.090 4.376 4.420 0.077 0.000 0.271 28 P C -1.786 175.550 177.300 0.060 0.000 1.228 28 P CA -0.116 63.025 63.100 0.067 0.000 0.797 28 P CB 0.569 32.306 31.700 0.062 0.000 0.914 29 K N -1.918 118.541 120.400 0.099 0.000 6.244 29 K HA -0.336 4.108 4.320 0.207 0.000 0.672 29 K C -1.359 175.204 176.600 -0.062 0.000 1.917 29 K CA 0.986 57.285 56.287 0.020 0.000 1.561 29 K CB -0.668 31.776 32.500 -0.094 0.000 1.816 29 K HN 0.293 8.631 8.250 0.145 0.000 0.310 30 A N 3.424 126.248 122.820 0.006 0.000 3.464 30 A HA 0.120 4.398 4.320 -0.069 0.000 0.243 30 A C -3.190 174.493 177.584 0.165 0.000 1.100 30 A CA -0.422 51.635 52.037 0.032 0.000 0.957 30 A CB 1.059 20.119 19.000 0.101 0.000 1.340 30 A HN 0.139 8.458 8.150 0.283 0.000 0.645 31 Y N -4.170 116.151 120.300 0.035 0.000 2.571 31 Y HA 0.410 5.007 4.550 0.079 0.000 0.341 31 Y C -1.918 174.036 175.900 0.090 0.000 1.076 31 Y CA -2.531 55.600 58.100 0.052 0.000 1.029 31 Y CB 1.706 40.154 38.460 -0.019 0.000 1.308 31 Y HN -0.625 7.297 8.280 -0.596 0.000 0.461 32 S N 0.000 115.883 115.700 0.304 0.000 2.607 32 S HA 0.076 4.646 4.470 0.167 0.000 0.272 32 S C -1.043 173.756 174.600 0.332 0.000 1.166 32 S CA -1.025 57.338 58.200 0.272 0.000 1.021 32 S CB 1.291 64.673 63.200 0.302 0.000 1.113 32 S HN 0.229 8.776 8.310 0.395 0.000 0.531 33 V N -2.526 117.582 119.914 0.322 0.000 2.588 33 V HA 0.279 4.585 4.120 0.311 0.000 0.304 33 V C -0.556 175.707 176.094 0.281 0.000 1.042 33 V CA -1.117 61.350 62.300 0.278 0.000 0.877 33 V CB 2.691 34.587 31.823 0.121 0.000 0.996 33 V HN -0.187 8.196 8.190 0.322 0.000 0.425 34 I N 1.029 121.769 120.570 0.283 0.000 2.363 34 I HA 0.226 4.494 4.170 0.164 0.000 0.292 34 I C -0.839 175.314 176.117 0.059 0.000 1.075 34 I CA -0.545 60.861 61.300 0.176 0.000 1.333 34 I CB -0.571 37.540 38.000 0.185 0.000 1.415 34 I HN 0.355 8.763 8.210 0.331 0.000 0.502 35 Q N 8.461 128.288 119.800 0.045 0.000 2.523 35 Q HA 0.215 4.504 4.340 -0.085 0.000 0.251 35 Q C 0.027 176.061 176.000 0.057 0.000 1.033 35 Q CA -1.626 54.147 55.803 -0.051 0.000 0.746 35 Q CB 0.148 28.660 28.738 -0.376 0.000 1.189 35 Q HN 0.045 8.399 8.270 0.139 0.000 0.508 36 G N 7.255 116.075 108.800 0.032 0.000 5.266 36 G HA2 -0.509 3.466 3.960 0.025 0.000 0.262 36 G HA3 -0.509 3.481 3.960 0.050 0.000 0.262 36 G C 0.143 175.067 174.900 0.040 0.000 1.359 36 G CA 1.560 46.684 45.100 0.039 0.000 0.955 36 G HN 0.363 8.662 8.290 0.015 0.000 0.754 37 N N 2.901 121.640 118.700 0.065 0.000 2.330 37 N HA 0.101 4.848 4.740 0.012 0.000 0.249 37 N C -2.669 172.884 175.510 0.070 0.000 1.413 37 N CA -0.165 52.909 53.050 0.040 0.000 0.817 37 N CB 1.615 40.114 38.487 0.020 0.000 1.362 37 N HN 0.214 8.615 8.380 0.104 0.041 0.499 38 R N -2.503 118.085 120.500 0.147 0.000 2.774 38 R HA 0.432 4.838 4.340 0.109 0.000 0.272 38 R C -2.664 173.816 176.300 0.301 0.000 1.000 38 R CA -1.484 54.730 56.100 0.189 0.000 0.906 38 R CB 2.718 33.138 30.300 0.201 0.000 1.227 38 R HN -0.532 7.839 8.270 0.170 0.000 0.468 39 T N 2.321 117.024 114.554 0.248 0.000 2.758 39 T HA 0.589 5.389 4.350 0.372 -0.226 0.285 39 T C -0.918 173.980 174.700 0.329 0.000 0.981 39 T CA -0.554 61.735 62.100 0.315 0.000 0.965 39 T CB 1.592 70.609 68.868 0.249 0.000 0.927 39 T HN 0.103 8.432 8.240 0.149 0.000 0.448 40 F N 8.902 128.919 119.950 0.112 0.000 2.509 40 F HA 0.131 4.714 4.527 0.094 0.000 0.344 40 F C -0.594 175.266 175.800 0.101 0.000 1.197 40 F CA -1.646 56.413 58.000 0.097 0.000 1.294 40 F CB -0.920 38.126 39.000 0.077 0.000 1.643 40 F HN -0.204 8.489 8.300 0.655 0.000 0.596 41 I N 2.260 122.962 120.570 0.219 0.000 2.668 41 I HA -0.259 4.014 4.170 0.172 0.000 0.285 41 I C -0.142 176.064 176.117 0.149 0.000 1.168 41 I CA 1.009 62.423 61.300 0.190 0.000 1.424 41 I CB 1.036 39.171 38.000 0.225 0.000 1.377 41 I HN -0.579 7.694 8.210 0.172 0.040 0.560 42 Q N 5.990 125.816 119.800 0.043 0.000 2.471 42 Q HA -0.013 4.319 4.340 -0.013 0.000 0.241 42 Q C -0.843 174.975 176.000 -0.302 0.000 0.886 42 Q CA 1.838 57.602 55.803 -0.064 0.000 0.953 42 Q CB 1.126 29.839 28.738 -0.042 0.000 1.108 42 Q HN 0.471 8.759 8.270 0.030 0.000 0.575 43 N N -1.572 116.977 118.700 -0.251 0.000 2.671 43 N HA 0.301 4.726 4.740 -0.525 0.000 0.303 43 N C 0.348 175.706 175.510 -0.254 0.000 1.351 43 N CA -1.328 51.521 53.050 -0.335 0.000 0.991 43 N CB -0.264 38.122 38.487 -0.168 0.000 1.307 43 N HN -0.108 8.197 8.380 -0.126 0.000 0.512 44 F N -2.287 117.689 119.950 0.043 0.000 2.225 44 F HA -0.395 4.166 4.527 0.057 0.000 0.302 44 F C 1.536 177.357 175.800 0.035 0.000 1.068 44 F CA 1.753 59.780 58.000 0.045 0.000 1.327 44 F CB -1.031 37.992 39.000 0.039 0.000 1.043 44 F HN -0.042 7.793 8.300 -0.654 0.073 0.506 45 R N -0.274 120.358 120.500 0.221 0.000 2.057 45 R HA -0.319 4.216 4.340 0.326 0.000 0.229 45 R C 1.898 178.266 176.300 0.112 0.000 1.136 45 R CA 2.846 59.090 56.100 0.240 0.000 0.952 45 R CB -0.404 30.012 30.300 0.193 0.000 0.848 45 R HN 0.044 8.069 8.270 -0.339 0.041 0.430 46 E N -0.760 119.489 120.200 0.081 0.000 2.076 46 E HA -0.158 4.332 4.350 0.233 0.000 0.190 46 E C 2.389 179.022 176.600 0.054 0.000 0.979 46 E CA 2.770 59.246 56.400 0.127 0.000 0.807 46 E CB 0.004 29.778 29.700 0.123 0.000 0.761 46 E HN -0.626 7.736 8.360 0.003 0.000 0.454 47 V N -0.758 119.180 119.914 0.041 0.000 2.407 47 V HA -0.572 3.581 4.120 0.056 0.000 0.248 47 V C 1.641 177.767 176.094 0.053 0.000 1.055 47 V CA 3.893 66.225 62.300 0.054 0.000 1.049 47 V CB -0.208 31.656 31.823 0.069 0.000 0.662 47 V HN 0.706 8.795 8.190 0.020 0.113 0.455 48 A N -0.899 121.956 122.820 0.059 0.000 1.855 48 A HA -0.402 3.963 4.320 0.075 0.000 0.215 48 A C 1.233 178.772 177.584 -0.074 0.000 1.191 48 A CA 3.236 55.296 52.037 0.039 0.000 0.613 48 A CB -0.788 18.258 19.000 0.077 0.000 0.829 48 A HN -0.528 7.558 8.150 0.084 0.114 0.442 49 D N -0.392 119.889 120.400 -0.198 0.000 2.156 49 D HA -0.368 4.128 4.640 -0.394 -0.092 0.190 49 D C 2.410 178.541 176.300 -0.282 0.000 0.998 49 D CA 3.488 57.230 54.000 -0.430 0.000 0.842 49 D CB 0.046 40.186 40.800 -1.099 0.000 0.974 49 D HN -0.663 7.609 8.370 -0.164 0.000 0.447 50 A N -0.632 122.099 122.820 -0.148 0.000 1.917 50 A HA -0.283 4.035 4.320 -0.003 0.000 0.219 50 A C 2.365 179.927 177.584 -0.037 0.000 1.182 50 A CA 2.800 54.834 52.037 -0.005 0.000 0.633 50 A CB -0.330 18.748 19.000 0.130 0.000 0.819 50 A HN -0.451 7.622 8.150 -0.128 0.000 0.448 51 L N -2.723 118.482 121.223 -0.029 0.000 2.201 51 L HA -0.191 4.210 4.340 -0.030 -0.079 0.212 51 L C -0.852 175.960 176.870 -0.097 0.000 1.105 51 L CA 1.587 56.406 54.840 -0.036 0.000 0.775 51 L CB 1.007 43.074 42.059 0.013 0.000 0.913 51 L HN -0.631 7.589 8.230 -0.016 0.000 0.440 52 N N -4.604 114.026 118.700 -0.117 0.000 3.429 52 N HA -0.002 4.622 4.740 -0.193 0.000 0.221 52 N C -0.069 175.348 175.510 -0.154 0.000 1.195 52 N CA 0.213 53.175 53.050 -0.148 0.000 0.938 52 N CB 0.485 38.908 38.487 -0.107 0.000 1.609 52 N HN -0.222 7.853 8.380 -0.113 0.237 0.704 53 R N 3.702 124.080 120.500 -0.204 0.000 2.134 53 R HA -0.322 3.903 4.340 -0.294 -0.061 0.248 53 R C 0.102 176.322 176.300 -0.133 0.000 1.143 53 R CA 3.324 59.296 56.100 -0.213 0.000 0.957 53 R CB 0.165 30.347 30.300 -0.197 0.000 0.867 53 R HN 0.538 8.670 8.270 -0.230 0.000 0.441 54 D N -2.555 117.801 120.400 -0.073 0.000 2.348 54 D HA 0.223 4.849 4.640 -0.024 0.000 0.253 54 D C -0.656 175.649 176.300 0.009 0.000 1.161 54 D CA -1.704 52.288 54.000 -0.013 0.000 0.876 54 D CB 1.147 41.974 40.800 0.046 0.000 1.160 54 D HN -0.624 7.805 8.370 -0.083 -0.109 0.459 55 P HA -0.107 4.324 4.420 0.019 0.000 0.220 55 P C 0.934 178.251 177.300 0.029 0.000 1.152 55 P CA 2.192 65.300 63.100 0.013 0.000 0.812 55 P CB 0.718 32.417 31.700 -0.001 0.000 0.792 56 Q N -3.300 116.511 119.800 0.019 0.000 2.124 56 Q HA -0.319 4.014 4.340 -0.011 0.000 0.202 56 Q C 2.263 178.274 176.000 0.019 0.000 0.977 56 Q CA 3.846 59.649 55.803 -0.001 0.000 0.850 56 Q CB -0.815 27.905 28.738 -0.031 0.000 0.901 56 Q HN 0.640 8.898 8.270 0.014 0.021 0.429 57 H N 0.605 119.678 119.070 0.006 0.000 2.268 57 H HA -0.180 4.404 4.556 0.048 0.000 0.304 57 H C 2.254 177.622 175.328 0.067 0.000 1.064 57 H CA 2.232 58.295 56.048 0.024 0.000 1.316 57 H CB 0.007 29.753 29.762 -0.026 0.000 1.386 57 H HN -0.494 7.856 8.280 0.137 0.012 0.496 58 L N -0.666 120.679 121.223 0.205 0.000 2.034 58 L HA -0.473 3.997 4.340 0.217 0.000 0.217 58 L C 1.570 178.572 176.870 0.218 0.000 1.077 58 L CA 3.684 58.644 54.840 0.199 0.000 0.769 58 L CB -0.015 42.123 42.059 0.132 0.000 0.890 58 L HN -0.642 7.687 8.230 0.166 0.000 0.435 59 L N -3.455 117.838 121.223 0.117 0.000 2.056 59 L HA -0.472 3.878 4.340 0.017 0.000 0.207 59 L C 2.146 179.022 176.870 0.010 0.000 1.078 59 L CA 2.987 57.849 54.840 0.036 0.000 0.749 59 L CB -0.544 41.516 42.059 0.001 0.000 0.901 59 L HN -0.209 8.075 8.230 0.099 0.005 0.433 60 K N -0.964 119.473 120.400 0.062 0.000 2.209 60 K HA -0.326 3.984 4.320 -0.017 0.000 0.204 60 K C 2.650 179.310 176.600 0.100 0.000 1.048 60 K CA 2.969 59.286 56.287 0.049 0.000 0.940 60 K CB -0.457 32.068 32.500 0.042 0.000 0.729 60 K HN -0.597 7.621 8.250 0.083 0.082 0.451 61 F N 0.179 120.131 119.950 0.004 0.000 2.187 61 F HA -0.218 4.356 4.527 0.079 0.000 0.295 61 F C 1.626 177.174 175.800 -0.421 0.000 1.091 61 F CA 3.280 61.309 58.000 0.049 0.000 1.308 61 F CB 0.356 39.565 39.000 0.347 0.000 1.030 61 F HN -0.243 8.125 8.300 0.359 0.147 0.487 62 L N -1.536 119.211 121.223 -0.794 0.000 2.042 62 L HA -0.344 1.508 4.340 -4.148 0.000 0.210 62 L C 1.570 177.962 176.870 -0.796 0.000 1.076 62 L CA 3.772 57.572 54.840 -1.733 0.000 0.749 62 L CB -0.947 40.556 42.059 -0.925 0.000 0.893 62 L HN -0.352 7.706 8.230 -0.286 0.000 0.432 63 L N -3.518 117.457 121.223 -0.413 0.000 2.156 63 L HA -0.262 3.934 4.340 -0.239 0.000 0.208 63 L C 1.214 177.949 176.870 -0.225 0.000 1.095 63 L CA 2.543 57.232 54.840 -0.253 0.000 0.770 63 L CB 0.056 42.018 42.059 -0.160 0.000 0.914 63 L HN -0.624 7.401 8.230 -0.331 0.007 0.439 64 R N -2.868 117.485 120.500 -0.246 0.000 2.120 64 R HA -0.256 3.989 4.340 -0.159 0.000 0.234 64 R C 1.570 177.738 176.300 -0.220 0.000 1.123 64 R CA 2.188 58.154 56.100 -0.223 0.000 0.975 64 R CB 0.136 30.266 30.300 -0.283 0.000 0.866 64 R HN -0.769 7.258 8.270 -0.260 0.087 0.446 65 E N -3.200 116.855 120.200 -0.242 0.000 2.389 65 E HA 0.074 4.360 4.350 -0.107 0.000 0.199 65 E C -0.289 176.255 176.600 -0.095 0.000 0.978 65 E CA -0.052 56.278 56.400 -0.116 0.000 0.912 65 E CB 0.795 30.533 29.700 0.064 0.000 0.907 65 E HN -0.592 7.535 8.360 -0.346 0.025 0.494 66 L N 0.628 121.753 121.223 -0.163 0.000 2.600 66 L HA -0.097 4.291 4.340 -0.079 -0.096 0.278 66 L C 0.777 177.593 176.870 -0.090 0.000 1.139 66 L CA 0.246 55.013 54.840 -0.121 0.000 0.933 66 L CB -0.460 41.501 42.059 -0.163 0.000 1.266 66 L HN -0.325 7.652 8.230 -0.256 0.099 0.471 67 G N 4.449 113.210 108.800 -0.065 0.000 2.813 67 G HA2 -0.029 3.897 3.960 -0.058 0.000 0.209 67 G HA3 -0.029 3.903 3.960 -0.048 0.000 0.209 67 G C -0.705 174.167 174.900 -0.047 0.000 1.150 67 G CA 0.519 45.586 45.100 -0.055 0.000 0.785 67 G HN 0.146 8.402 8.290 -0.057 0.000 0.535 68 T N -1.684 112.842 114.554 -0.047 0.000 2.923 68 T HA 0.129 4.458 4.350 -0.035 0.000 0.281 68 T C 0.799 175.471 174.700 -0.047 0.000 0.995 68 T CA -2.385 59.691 62.100 -0.039 0.000 0.985 68 T CB 3.290 72.140 68.868 -0.029 0.000 1.114 68 T HN -0.870 7.280 8.240 -0.052 0.058 0.548 69 A N -0.061 122.735 122.820 -0.040 0.000 1.899 69 A HA -0.312 3.983 4.320 -0.042 0.000 0.230 69 A C 0.197 177.747 177.584 -0.056 0.000 1.593 69 A CA 1.751 53.762 52.037 -0.044 0.000 0.728 69 A CB -0.378 18.599 19.000 -0.038 0.000 0.848 69 A HN 0.446 8.576 8.150 -0.033 0.000 0.490 70 G N -2.274 106.489 108.800 -0.061 0.000 2.940 70 G HA2 -0.375 3.623 3.960 -0.077 0.000 0.273 70 G HA3 -0.375 3.533 3.960 -0.087 0.000 0.273 70 G C -2.149 172.707 174.900 -0.073 0.000 1.030 70 G CA -0.162 44.893 45.100 -0.075 0.000 1.066 70 G HN 0.238 8.495 8.290 -0.054 0.000 0.466 71 N N 1.059 119.715 118.700 -0.073 0.000 3.046 71 N HA 0.134 4.829 4.740 -0.074 0.000 0.243 71 N C -1.841 173.621 175.510 -0.080 0.000 1.452 71 N CA -1.022 51.984 53.050 -0.073 0.000 0.882 71 N CB 2.681 41.130 38.487 -0.064 0.000 1.425 71 N HN -0.295 8.040 8.380 -0.073 0.000 0.517 72 L N -0.151 121.023 121.223 -0.081 0.000 2.315 72 L HA 0.069 4.358 4.340 -0.085 0.000 0.283 72 L C -0.805 176.011 176.870 -0.090 0.000 1.089 72 L CA 0.109 54.898 54.840 -0.085 0.000 0.833 72 L CB -0.387 41.618 42.059 -0.090 0.000 1.170 72 L HN 0.268 8.452 8.230 -0.077 0.000 0.442 73 E N 4.668 124.792 120.200 -0.126 0.000 2.227 73 E HA 0.185 4.476 4.350 -0.098 0.000 0.268 73 E C 0.304 176.829 176.600 -0.125 0.000 0.990 73 E CA -1.171 55.144 56.400 -0.142 0.000 0.856 73 E CB 2.767 32.333 29.700 -0.224 0.000 1.159 73 E HN -0.413 7.824 8.360 -0.149 0.034 0.401 74 G N 2.271 111.024 108.800 -0.077 0.000 2.527 74 G HA2 -0.398 3.559 3.960 -0.004 0.000 0.268 74 G HA3 -0.398 3.545 3.960 -0.028 0.000 0.268 74 G C -0.218 174.683 174.900 0.002 0.000 1.175 74 G CA 1.042 46.127 45.100 -0.026 0.000 0.962 74 G HN 0.353 8.603 8.290 -0.067 0.000 0.560 75 G N -0.301 108.521 108.800 0.035 0.000 2.759 75 G HA2 0.107 4.090 3.960 0.037 0.000 0.208 75 G HA3 0.107 4.105 3.960 0.063 0.000 0.208 75 G C 0.530 175.498 174.900 0.114 0.000 1.076 75 G CA 0.104 45.239 45.100 0.058 0.000 0.789 75 G HN 0.471 8.789 8.290 0.046 0.000 0.546 76 R N 0.962 121.551 120.500 0.147 0.000 1.852 76 R HA -0.040 4.593 4.340 0.488 0.000 0.161 76 R C -0.479 176.004 176.300 0.305 0.000 1.756 76 R CA 0.171 56.461 56.100 0.317 0.000 1.480 76 R CB 0.794 31.224 30.300 0.216 0.000 0.995 76 R HN -0.324 8.007 8.270 0.101 0.000 0.490 77 A N -2.277 120.684 122.820 0.233 0.000 3.200 77 A HA 0.186 4.519 4.320 0.021 0.000 0.274 77 A C -1.954 175.653 177.584 0.038 0.000 1.220 77 A CA 0.018 52.131 52.037 0.127 0.000 0.904 77 A CB 0.655 19.797 19.000 0.236 0.000 1.415 77 A HN -0.163 8.105 8.150 0.196 0.000 0.630 78 I N 2.827 123.330 120.570 -0.112 0.000 2.256 78 I HA 0.224 4.503 4.170 -0.202 -0.230 0.294 78 I C -0.089 175.901 176.117 -0.212 0.000 1.127 78 I CA -0.387 60.730 61.300 -0.303 0.000 1.247 78 I CB -0.936 36.563 38.000 -0.835 0.000 1.460 78 I HN -0.449 7.736 8.210 -0.119 -0.046 0.511 79 L N 2.330 123.507 121.223 -0.077 0.000 2.479 79 L HA 0.443 5.025 4.340 -0.076 -0.288 0.248 79 L C -0.686 176.162 176.870 -0.037 0.000 1.205 79 L CA -1.463 53.347 54.840 -0.050 0.000 0.817 79 L CB 1.836 43.890 42.059 -0.010 0.000 1.162 79 L HN -0.642 7.583 8.230 -0.010 0.000 0.486 80 Q N -0.762 119.018 119.800 -0.033 0.000 2.269 80 Q HA 0.053 4.403 4.340 0.016 0.000 0.263 80 Q C -0.983 175.004 176.000 -0.022 0.000 0.983 80 Q CA -0.582 55.213 55.803 -0.014 0.000 0.777 80 Q CB 2.952 31.676 28.738 -0.025 0.000 1.273 80 Q HN 0.099 8.339 8.270 -0.050 0.000 0.440 81 G N 3.556 112.353 108.800 -0.005 0.000 2.528 81 G HA2 0.080 4.020 3.960 -0.033 0.000 0.078 81 G HA3 0.080 4.015 3.960 -0.041 0.000 0.078 81 G C -2.477 172.413 174.900 -0.016 0.000 1.008 81 G CA 1.132 46.218 45.100 -0.023 0.000 1.309 81 G HN 0.060 8.361 8.290 0.018 0.000 0.564 82 K N 0.157 120.566 120.400 0.016 0.000 2.501 82 K HA 0.277 4.533 4.320 -0.106 0.000 0.204 82 K C 0.748 177.407 176.600 0.099 0.000 1.067 82 K CA -0.453 55.824 56.287 -0.017 0.000 1.060 82 K CB 1.378 33.856 32.500 -0.037 0.000 0.873 82 K HN 0.295 8.565 8.250 0.033 0.000 0.540 83 F N 1.452 121.359 119.950 -0.070 0.000 2.913 83 F HA 0.116 4.665 4.527 0.037 0.000 0.306 83 F C -0.447 175.357 175.800 0.007 0.000 1.205 83 F CA -3.403 54.602 58.000 0.008 0.000 1.359 83 F CB -1.771 37.266 39.000 0.061 0.000 1.260 83 F HN -0.120 8.343 8.300 0.271 0.000 0.545 84 T N 0.020 114.540 114.554 -0.058 0.000 4.475 84 T HA 0.002 4.344 4.350 -0.013 0.000 0.254 84 T C -0.356 174.131 174.700 -0.355 0.000 1.160 84 T CA -0.419 61.571 62.100 -0.184 0.000 1.091 84 T CB -1.366 67.284 68.868 -0.363 0.000 1.377 84 T HN -0.512 7.522 8.240 -0.173 0.103 1.057 85 H N -2.219 116.974 119.070 0.206 0.000 2.690 85 H HA -0.397 4.239 4.556 0.132 0.000 0.309 85 H C -1.738 173.734 175.328 0.240 0.000 1.138 85 H CA 0.710 56.877 56.048 0.198 0.000 1.142 85 H CB -2.646 27.254 29.762 0.229 0.000 1.410 85 H HN 0.094 8.408 8.280 0.157 0.060 0.409 86 F N -3.210 116.666 119.950 -0.123 0.000 2.213 86 F HA -0.140 4.394 4.527 0.012 0.000 0.272 86 F C 1.617 177.355 175.800 -0.103 0.000 1.095 86 F CA 1.113 59.059 58.000 -0.089 0.000 1.128 86 F CB 0.559 39.484 39.000 -0.125 0.000 1.091 86 F HN -0.520 7.840 8.300 0.135 0.021 0.530 87 L N -2.426 118.781 121.223 -0.027 0.000 2.141 87 L HA -0.253 4.091 4.340 0.006 0.000 0.209 87 L C 2.433 179.218 176.870 -0.140 0.000 1.094 87 L CA 3.254 58.036 54.840 -0.097 0.000 0.763 87 L CB -0.834 41.159 42.059 -0.110 0.000 0.908 87 L HN 0.215 8.391 8.230 -0.090 0.000 0.437 88 I N -1.401 119.039 120.570 -0.217 0.000 2.076 88 I HA -0.611 3.517 4.170 -0.069 0.000 0.237 88 I C 1.755 177.885 176.117 0.022 0.000 1.059 88 I CA 4.103 65.361 61.300 -0.071 0.000 1.317 88 I CB -0.532 37.471 38.000 0.005 0.000 1.037 88 I HN -0.288 7.695 8.210 -0.352 0.016 0.398 89 N N -1.090 117.656 118.700 0.076 0.000 2.104 89 N HA -0.385 4.424 4.740 0.115 0.000 0.190 89 N C 2.133 177.654 175.510 0.018 0.000 1.024 89 N CA 2.948 56.046 53.050 0.080 0.000 0.853 89 N CB -0.435 38.099 38.487 0.079 0.000 1.008 89 N HN -0.044 8.404 8.380 0.113 0.000 0.424 90 E N 0.363 120.555 120.200 -0.012 0.000 2.023 90 E HA -0.355 3.971 4.350 -0.041 0.000 0.196 90 E C 2.682 179.270 176.600 -0.020 0.000 1.003 90 E CA 3.151 59.532 56.400 -0.031 0.000 0.809 90 E CB -0.101 29.575 29.700 -0.040 0.000 0.755 90 E HN -0.523 7.831 8.360 -0.011 0.000 0.449 91 R N -1.775 118.708 120.500 -0.028 0.000 2.073 91 R HA -0.269 4.046 4.340 -0.041 0.000 0.234 91 R C 2.756 179.058 176.300 0.004 0.000 1.134 91 R CA 2.817 58.895 56.100 -0.036 0.000 0.952 91 R CB -0.139 30.111 30.300 -0.082 0.000 0.850 91 R HN -0.437 7.812 8.270 -0.034 0.000 0.433 92 I N 0.079 120.664 120.570 0.024 0.000 2.099 92 I HA -0.482 3.812 4.170 0.089 -0.071 0.239 92 I C 2.019 178.178 176.117 0.070 0.000 1.066 92 I CA 4.087 65.428 61.300 0.069 0.000 1.324 92 I CB -0.189 37.861 38.000 0.082 0.000 1.037 92 I HN 0.081 8.300 8.210 0.015 0.000 0.401 93 E N -2.213 118.011 120.200 0.040 0.000 2.219 93 E HA -0.447 3.913 4.350 0.017 0.000 0.198 93 E C 2.346 178.943 176.600 -0.005 0.000 0.998 93 E CA 3.466 59.873 56.400 0.013 0.000 0.818 93 E CB -0.803 28.892 29.700 -0.009 0.000 0.741 93 E HN -0.049 8.226 8.360 0.038 0.108 0.477 94 D N -2.267 118.138 120.400 0.009 0.000 2.117 94 D HA -0.262 4.369 4.640 -0.016 0.000 0.198 94 D C 0.746 177.057 176.300 0.017 0.000 0.982 94 D CA 3.204 57.206 54.000 0.004 0.000 0.828 94 D CB 0.056 40.860 40.800 0.007 0.000 0.967 94 D HN -0.692 7.531 8.370 0.016 0.157 0.464 95 Y N -0.568 119.683 120.300 -0.082 0.000 2.205 95 Y HA -0.211 4.259 4.550 -0.134 0.000 0.292 95 Y C 2.185 178.015 175.900 -0.117 0.000 1.119 95 Y CA 2.997 61.035 58.100 -0.105 0.000 1.117 95 Y CB 0.666 39.080 38.460 -0.077 0.000 1.037 95 Y HN -0.616 7.659 8.280 0.147 0.093 0.510 96 V N -4.116 115.699 119.914 -0.165 0.000 2.324 96 V HA -0.376 3.646 4.120 -0.389 -0.135 0.250 96 V C 0.550 176.514 176.094 -0.216 0.000 1.060 96 V CA 3.125 65.293 62.300 -0.220 0.000 1.042 96 V CB -0.443 31.374 31.823 -0.010 0.000 0.650 96 V HN -0.060 8.183 8.190 0.088 0.000 0.450 97 N N -1.710 116.907 118.700 -0.139 0.000 2.761 97 N HA 0.108 4.805 4.740 -0.071 0.000 0.317 97 N C -0.924 174.501 175.510 -0.142 0.000 1.546 97 N CA -0.300 52.691 53.050 -0.098 0.000 1.015 97 N CB -0.572 37.894 38.487 -0.035 0.000 1.343 97 N HN -0.591 7.627 8.380 -0.094 0.106 0.504 98 K N 0.149 120.365 120.400 -0.308 0.000 2.418 98 K HA -0.075 4.201 4.320 -0.149 -0.046 0.195 98 K C 1.011 177.461 176.600 -0.251 0.000 1.035 98 K CA 1.884 57.999 56.287 -0.287 0.000 1.003 98 K CB -0.147 32.136 32.500 -0.362 0.000 0.793 98 K HN -0.721 7.185 8.250 -0.463 0.066 0.494 99 F N -1.652 118.255 119.950 -0.072 0.000 2.118 99 F HA -0.215 4.284 4.527 -0.046 0.000 0.293 99 F C 1.880 177.625 175.800 -0.090 0.000 1.102 99 F CA 3.109 61.070 58.000 -0.065 0.000 1.247 99 F CB -0.317 38.642 39.000 -0.069 0.000 1.017 99 F HN -0.190 7.900 8.300 -0.256 0.056 0.475 100 V N -2.282 117.684 119.914 0.086 0.000 3.041 100 V HA -0.234 3.820 4.120 -0.110 0.000 0.260 100 V C 0.561 176.587 176.094 -0.114 0.000 1.105 100 V CA 2.145 64.412 62.300 -0.054 0.000 1.125 100 V CB 0.089 31.888 31.823 -0.039 0.000 0.730 100 V HN -0.327 7.931 8.190 0.113 0.000 0.479 101 I N -2.271 118.270 120.570 -0.048 0.000 2.628 101 I HA -0.125 4.032 4.170 -0.022 0.000 0.255 101 I C 0.079 176.224 176.117 0.046 0.000 1.119 101 I CA 1.033 62.322 61.300 -0.018 0.000 1.448 101 I CB 1.145 39.133 38.000 -0.018 0.000 1.133 101 I HN -0.802 7.353 8.210 -0.030 0.036 0.438 102 C N -1.071 118.252 119.300 0.038 0.000 2.562 102 C HA -0.080 4.438 4.460 0.096 0.000 0.266 102 C C -0.789 174.318 174.990 0.195 0.000 1.382 102 C CA -0.374 58.697 59.018 0.088 0.000 1.742 102 C CB -0.832 26.927 27.740 0.031 0.000 1.812 102 C HN -0.501 7.606 8.230 -0.002 0.122 0.559 103 H N -1.415 117.685 119.070 0.050 0.000 2.889 103 H HA -0.351 4.266 4.556 0.056 -0.028 0.324 103 H C -1.373 174.003 175.328 0.080 0.000 1.274 103 H CA 0.825 56.906 56.048 0.056 0.000 1.176 103 H CB -2.618 27.164 29.762 0.033 0.000 1.479 103 H HN -0.426 7.803 8.280 0.025 0.066 0.438 104 E N -2.971 117.343 120.200 0.190 0.000 2.452 104 E HA -0.395 4.195 4.350 0.401 0.000 0.155 104 E C -0.562 176.146 176.600 0.179 0.000 1.746 104 E CA 0.903 57.439 56.400 0.227 0.000 0.636 104 E CB -0.650 29.120 29.700 0.118 0.000 1.069 104 E HN 0.229 8.574 8.360 0.179 0.122 0.335 105 C N 5.531 124.933 119.300 0.170 0.000 3.585 105 C HA -0.010 4.510 4.460 0.099 0.000 0.575 105 C C 0.122 175.179 174.990 0.111 0.000 1.068 105 C CA 0.033 59.119 59.018 0.113 0.000 1.113 105 C CB -3.331 24.456 27.740 0.078 0.000 1.381 105 C HN 0.621 8.961 8.230 0.182 0.000 0.635 106 N N 3.640 122.405 118.700 0.108 0.000 2.132 106 N HA -0.082 4.722 4.740 0.107 0.000 0.188 106 N C -0.287 175.260 175.510 0.062 0.000 1.069 106 N CA 1.912 55.014 53.050 0.088 0.000 0.887 106 N CB 0.709 39.235 38.487 0.065 0.000 1.059 106 N HN 0.113 8.483 8.380 0.106 0.073 0.453 107 R N -0.669 119.859 120.500 0.047 0.000 3.752 107 R HA 0.380 4.742 4.340 0.036 0.000 0.291 107 R C -2.539 173.780 176.300 0.031 0.000 1.433 107 R CA -1.632 54.489 56.100 0.035 0.000 1.518 107 R CB -1.054 29.262 30.300 0.027 0.000 1.413 107 R HN 0.265 8.562 8.270 0.045 0.000 0.676 108 P HA -0.011 4.425 4.420 0.027 0.000 0.262 108 P C -0.408 176.903 177.300 0.019 0.000 1.182 108 P CA -0.344 62.772 63.100 0.027 0.000 0.761 108 P CB 0.550 32.267 31.700 0.029 0.000 0.795 109 D N 4.986 125.395 120.400 0.014 0.000 3.008 109 D HA 0.069 4.715 4.640 0.011 0.000 0.242 109 D C -0.896 175.409 176.300 0.008 0.000 1.222 109 D CA 0.188 54.194 54.000 0.010 0.000 0.883 109 D CB -1.273 39.531 40.800 0.008 0.000 1.110 109 D HN 0.466 8.844 8.370 0.014 0.000 0.455 110 T N -0.591 113.968 114.554 0.009 0.000 2.778 110 T HA 0.180 4.533 4.350 0.005 0.000 0.293 110 T C -1.349 173.356 174.700 0.009 0.000 1.144 110 T CA -1.372 60.732 62.100 0.007 0.000 1.010 110 T CB 2.158 71.030 68.868 0.005 0.000 1.325 110 T HN -0.525 7.606 8.240 0.012 0.117 0.515 111 R N 1.361 121.865 120.500 0.007 0.000 2.248 111 R HA 0.109 4.454 4.340 0.009 0.000 0.337 111 R C -0.531 175.775 176.300 0.009 0.000 1.106 111 R CA -0.157 55.948 56.100 0.008 0.000 0.959 111 R CB -1.091 29.213 30.300 0.006 0.000 1.075 111 R HN 0.254 8.528 8.270 0.006 0.000 0.480 112 I N 1.560 122.136 120.570 0.012 0.000 2.460 112 I HA 0.275 4.452 4.170 0.011 0.000 0.298 112 I C -0.685 175.439 176.117 0.012 0.000 0.989 112 I CA -1.188 60.120 61.300 0.013 0.000 1.173 112 I CB 1.861 39.872 38.000 0.018 0.000 1.338 112 I HN -0.124 8.094 8.210 0.013 0.000 0.456 113 I N 4.359 124.935 120.570 0.010 0.000 2.619 113 I HA 0.245 4.421 4.170 0.009 0.000 0.292 113 I C -1.839 174.282 176.117 0.006 0.000 1.100 113 I CA -1.050 60.255 61.300 0.008 0.000 1.043 113 I CB 3.724 41.727 38.000 0.006 0.000 1.239 113 I HN 0.253 8.468 8.210 0.009 0.000 0.420 114 R N 5.362 125.866 120.500 0.006 0.000 2.513 114 R HA 0.498 5.026 4.340 -0.002 -0.189 0.301 114 R C -1.304 174.994 176.300 -0.003 0.000 0.968 114 R CA -1.234 54.867 56.100 0.001 0.000 0.872 114 R CB 2.515 32.819 30.300 0.007 0.000 1.177 114 R HN 0.291 8.565 8.270 0.007 0.000 0.444 115 E N 3.941 124.135 120.200 -0.010 0.000 2.293 115 E HA 0.237 4.583 4.350 -0.007 0.000 0.270 115 E C -0.940 175.647 176.600 -0.023 0.000 0.879 115 E CA -0.920 55.474 56.400 -0.011 0.000 0.756 115 E CB 2.665 32.361 29.700 -0.007 0.000 1.208 115 E HN 0.292 8.537 8.360 -0.015 0.106 0.428 116 G N 2.335 111.122 108.800 -0.020 0.000 2.134 116 G HA2 -0.399 3.550 3.960 -0.019 0.000 0.209 116 G HA3 -0.399 3.535 3.960 -0.043 0.000 0.209 116 G C -0.862 174.014 174.900 -0.040 0.000 0.993 116 G CA -0.188 44.894 45.100 -0.030 0.000 0.669 116 G HN 0.374 8.657 8.290 -0.012 0.000 0.519 117 R N -2.404 118.079 120.500 -0.029 0.000 3.076 117 R HA -0.402 3.929 4.340 -0.014 0.000 0.261 117 R C -0.881 175.384 176.300 -0.057 0.000 0.930 117 R CA -0.097 55.986 56.100 -0.029 0.000 0.649 117 R CB -2.382 27.903 30.300 -0.026 0.000 1.350 117 R HN 0.222 8.481 8.270 -0.019 0.000 0.453 118 I N -5.931 114.612 120.570 -0.045 0.000 6.673 118 I HA -0.409 3.746 4.170 -0.025 0.000 0.126 118 I C -1.377 174.657 176.117 -0.137 0.000 1.823 118 I CA 0.992 62.255 61.300 -0.062 0.000 2.064 118 I CB -2.217 35.754 38.000 -0.048 0.000 3.515 118 I HN 0.369 8.564 8.210 -0.024 0.000 0.178 119 S N -1.215 114.420 115.700 -0.109 0.000 2.818 119 S HA 0.187 4.544 4.470 -0.188 0.000 0.251 119 S C -0.404 174.134 174.600 -0.104 0.000 1.083 119 S CA 0.716 58.833 58.200 -0.139 0.000 0.871 119 S CB 2.989 66.105 63.200 -0.140 0.000 0.831 119 S HN -0.134 8.131 8.310 -0.074 0.000 0.470 120 L N -2.270 118.912 121.223 -0.070 0.000 2.350 120 L HA 0.292 4.599 4.340 -0.055 0.000 0.260 120 L C -2.036 174.818 176.870 -0.027 0.000 1.015 120 L CA -0.775 54.034 54.840 -0.051 0.000 0.821 120 L CB 3.359 45.387 42.059 -0.051 0.000 1.370 120 L HN -0.594 7.600 8.230 -0.060 0.000 0.416 121 L N -7.340 113.872 121.223 -0.018 0.000 3.172 121 L HA 0.602 5.078 4.340 -0.005 -0.139 0.278 121 L C -2.095 174.773 176.870 -0.002 0.000 0.979 121 L CA -0.575 54.261 54.840 -0.006 0.000 1.017 121 L CB 2.572 44.631 42.059 0.000 0.000 1.540 121 L HN 0.394 8.612 8.230 -0.021 0.000 0.392 122 K N -2.140 118.261 120.400 0.002 0.000 2.259 122 K HA 0.362 4.754 4.320 0.003 -0.071 0.252 122 K C -1.450 175.154 176.600 0.007 0.000 0.936 122 K CA -0.874 55.415 56.287 0.004 0.000 0.810 122 K CB 3.521 36.024 32.500 0.004 0.000 1.143 122 K HN -0.193 8.059 8.250 0.004 0.000 0.427 123 C N 3.883 123.187 119.300 0.007 0.000 3.158 123 C HA 0.346 4.812 4.460 0.011 0.000 0.228 123 C C -0.083 174.909 174.990 0.004 0.000 2.110 123 C CA -0.510 58.514 59.018 0.009 0.000 1.407 123 C CB -0.607 27.142 27.740 0.015 0.000 2.635 123 C HN 0.821 9.132 8.230 0.005 -0.078 0.509 124 E N 0.908 121.109 120.200 0.002 0.000 2.273 124 E HA -0.374 4.097 4.350 -0.002 -0.122 0.198 124 E C 1.506 178.102 176.600 -0.007 0.000 1.002 124 E CA 3.483 59.882 56.400 -0.002 0.000 0.828 124 E CB -0.011 29.689 29.700 -0.001 0.000 0.747 124 E HN 0.271 8.633 8.360 0.003 0.000 0.491 125 A N -0.500 122.316 122.820 -0.006 0.000 1.823 125 A HA -0.066 4.246 4.320 -0.014 0.000 0.214 125 A C 1.409 178.978 177.584 -0.025 0.000 1.225 125 A CA 2.458 54.488 52.037 -0.012 0.000 0.604 125 A CB -0.602 18.395 19.000 -0.005 0.000 0.878 125 A HN 0.149 8.255 8.150 -0.001 0.043 0.450 126 C N -4.398 114.891 119.300 -0.018 0.000 2.694 126 C HA 0.224 4.634 4.460 -0.083 0.000 0.455 126 C C 0.568 175.542 174.990 -0.027 0.000 1.293 126 C CA -2.038 56.957 59.018 -0.037 0.000 1.614 126 C CB -2.979 24.765 27.740 0.006 0.000 2.015 126 C HN 0.192 8.420 8.230 -0.003 0.000 0.608 127 G N 1.870 110.652 108.800 -0.030 0.000 2.785 127 G HA2 -0.219 3.727 3.960 -0.023 0.000 0.218 127 G HA3 -0.219 3.741 3.960 0.001 0.000 0.218 127 G C -2.898 172.000 174.900 -0.004 0.000 1.251 127 G CA -0.082 45.009 45.100 -0.014 0.000 1.129 127 G HN -0.090 8.074 8.290 -0.036 0.104 0.573 128 A N 0.159 122.982 122.820 0.005 0.000 2.574 128 A HA 0.286 4.677 4.320 0.003 -0.069 0.297 128 A C -2.925 174.663 177.584 0.007 0.000 1.062 128 A CA -0.001 52.038 52.037 0.004 0.000 0.686 128 A CB 2.245 21.247 19.000 0.004 0.000 1.285 128 A HN -0.055 8.102 8.150 0.011 0.000 0.403 129 K N -0.333 120.069 120.400 0.005 0.000 2.508 129 K HA 0.150 4.471 4.320 0.001 0.000 0.260 129 K C -0.679 175.920 176.600 -0.000 0.000 0.949 129 K CA -1.485 54.803 56.287 0.002 0.000 0.834 129 K CB 2.931 35.434 32.500 0.004 0.000 1.365 129 K HN -0.000 8.252 8.250 0.004 0.000 0.437 130 A N 4.872 127.688 122.820 -0.005 0.000 2.279 130 A HA 0.496 4.815 4.320 -0.001 0.000 0.306 130 A C -0.980 176.598 177.584 -0.010 0.000 1.300 130 A CA -2.457 49.576 52.037 -0.007 0.000 0.925 130 A CB -0.554 18.439 19.000 -0.011 0.000 1.152 130 A HN 0.369 8.513 8.150 -0.009 0.000 0.544 131 P HA -0.073 4.267 4.420 -0.007 0.076 0.212 131 P C -0.823 176.473 177.300 -0.007 0.000 1.179 131 P CA 1.768 64.865 63.100 -0.005 0.000 0.898 131 P CB 0.544 32.244 31.700 0.000 0.000 0.775 132 L N -4.893 116.329 121.223 -0.002 0.000 1.284 132 L HA -0.027 4.310 4.340 -0.004 0.000 0.047 132 L C -1.441 175.436 176.870 0.011 0.000 1.584 132 L CA 0.709 55.549 54.840 0.001 0.000 1.080 132 L CB -0.109 41.952 42.059 0.002 0.000 2.129 132 L HN -0.382 7.849 8.230 0.002 0.000 0.425 133 K N -0.003 120.404 120.400 0.012 0.000 2.238 133 K HA 0.345 4.677 4.320 0.020 0.000 0.239 133 K C -1.444 175.164 176.600 0.013 0.000 0.987 133 K CA -0.940 55.356 56.287 0.015 0.000 0.857 133 K CB 1.139 33.648 32.500 0.016 0.000 1.154 133 K HN -0.014 8.242 8.250 0.009 0.000 0.439 134 N N 1.397 120.106 118.700 0.015 0.000 2.511 134 N HA 0.167 4.913 4.740 0.011 0.000 0.249 134 N C -0.989 174.528 175.510 0.011 0.000 0.971 134 N CA -0.277 52.781 53.050 0.013 0.000 0.938 134 N CB -0.030 38.466 38.487 0.015 0.000 1.131 134 N HN 0.195 8.585 8.380 0.017 0.000 0.505 135 V N 0.000 119.920 119.914 0.010 0.000 2.409 135 V HA 0.000 4.125 4.120 0.009 0.000 0.244 135 V CA 0.000 62.305 62.300 0.009 0.000 1.235 135 V CB 0.000 31.828 31.823 0.008 0.000 1.184 135 V HN 0.000 8.195 8.190 0.009 0.000 0.556