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 1wmj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAAEEGVVIA CHNKDEFDAQ MTKAKEAGKV VIIDFTASWC GPCRFIAPVF DATA SEQUENCE AEYAKKFPGA VFLKVDVDEL KEVAEKYNVE AMPTFLFIKD GAEADKVVGA DATA SEQUENCE RKDDLQNTIV KHVGATAASA SA 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 4.487 4.480 0.011 0.000 0.227 1 M C 0.000 176.306 176.300 0.011 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 A N 1.446 124.275 122.820 0.015 0.000 2.312 2 A HA 0.307 4.834 4.320 0.013 -0.199 0.215 2 A C -0.628 176.968 177.584 0.019 0.000 1.256 2 A CA -0.042 52.005 52.037 0.016 0.000 0.966 2 A CB 1.151 20.163 19.000 0.020 0.000 1.053 2 A HN 0.268 8.428 8.150 0.017 0.000 0.510 3 A N -0.866 121.966 122.820 0.020 0.000 2.642 3 A HA -0.185 4.150 4.320 0.024 0.000 0.307 3 A C -0.705 176.893 177.584 0.023 0.000 1.512 3 A CA 0.531 52.581 52.037 0.021 0.000 0.861 3 A CB -1.291 17.718 19.000 0.016 0.000 0.991 3 A HN -0.435 7.726 8.150 0.020 0.000 0.449 4 E N -2.417 117.800 120.200 0.028 0.000 4.675 4 E HA -0.307 4.062 4.350 0.032 0.000 0.163 4 E C -1.399 175.214 176.600 0.022 0.000 1.720 4 E CA 0.787 57.204 56.400 0.028 0.000 1.052 4 E CB 0.056 29.772 29.700 0.027 0.000 1.047 4 E HN 0.100 8.458 8.360 0.030 0.021 0.344 5 E N 3.014 123.227 120.200 0.021 0.000 3.837 5 E HA 0.128 4.487 4.350 0.015 0.000 0.280 5 E C 0.148 176.759 176.600 0.018 0.000 1.282 5 E CA -0.663 55.747 56.400 0.017 0.000 1.431 5 E CB 0.739 30.447 29.700 0.013 0.000 1.509 5 E HN 0.091 8.465 8.360 0.024 0.000 0.728 6 G N -1.619 107.189 108.800 0.013 0.000 3.424 6 G HA2 0.046 4.020 3.960 0.023 0.000 0.263 6 G HA3 0.046 4.013 3.960 0.011 0.000 0.263 6 G C -1.721 173.182 174.900 0.005 0.000 1.310 6 G CA -0.168 44.941 45.100 0.014 0.000 1.089 6 G HN 0.233 8.529 8.290 0.009 0.000 0.534 7 V N -5.171 114.749 119.914 0.010 0.000 3.345 7 V HA 0.230 4.320 4.120 -0.051 0.000 0.308 7 V C -0.800 175.316 176.094 0.037 0.000 1.168 7 V CA -3.979 58.319 62.300 -0.004 0.000 1.024 7 V CB 2.511 34.340 31.823 0.010 0.000 1.211 7 V HN -0.979 7.100 8.190 0.019 0.122 0.461 8 V N -3.616 116.333 119.914 0.058 0.000 2.500 8 V HA -0.253 4.014 4.120 0.245 0.000 0.267 8 V C -0.085 176.075 176.094 0.109 0.000 0.977 8 V CA 0.569 62.966 62.300 0.162 0.000 1.151 8 V CB -1.101 30.877 31.823 0.259 0.000 1.013 8 V HN -0.429 7.775 8.190 0.024 0.000 0.467 9 I N 4.945 125.564 120.570 0.082 0.000 3.392 9 I HA -0.274 3.915 4.170 0.031 0.000 0.286 9 I C 0.352 176.462 176.117 -0.011 0.000 1.286 9 I CA 0.586 61.903 61.300 0.028 0.000 1.359 9 I CB -0.411 37.592 38.000 0.005 0.000 1.335 9 I HN -0.471 7.803 8.210 0.108 0.000 0.602 10 A N 1.621 124.406 122.820 -0.058 0.000 3.355 10 A HA 0.275 4.549 4.320 -0.192 -0.068 0.290 10 A C -1.197 176.104 177.584 -0.472 0.000 0.973 10 A CA -1.249 50.681 52.037 -0.179 0.000 0.933 10 A CB 0.310 19.314 19.000 0.007 0.000 1.138 10 A HN 0.330 8.458 8.150 -0.036 0.000 0.490 11 C N -0.268 118.827 119.300 -0.342 0.000 2.745 11 C HA -0.303 4.075 4.460 -0.137 0.000 0.402 11 C C -0.496 174.129 174.990 -0.608 0.000 1.261 11 C CA 1.877 60.730 59.018 -0.276 0.000 1.908 11 C CB 1.518 29.226 27.740 -0.053 0.000 2.707 11 C HN -0.515 7.587 8.230 -0.213 0.000 0.672 12 H N 3.397 122.490 119.070 0.038 0.000 3.770 12 H HA 0.086 4.774 4.556 0.011 -0.125 0.231 12 H C -1.401 173.934 175.328 0.012 0.000 1.268 12 H CA -0.109 55.949 56.048 0.017 0.000 1.147 12 H CB 0.108 29.874 29.762 0.007 0.000 3.069 12 H HN 0.405 8.696 8.280 0.019 0.000 0.595 13 N N -4.056 114.700 118.700 0.093 0.000 2.405 13 N HA 0.051 4.817 4.740 0.043 0.000 0.221 13 N C -0.476 175.063 175.510 0.048 0.000 1.386 13 N CA 0.379 53.465 53.050 0.060 0.000 1.332 13 N CB 0.969 39.495 38.487 0.064 0.000 1.256 13 N HN -0.483 7.938 8.380 0.069 0.000 0.587 14 K N -0.654 119.772 120.400 0.043 0.000 10.660 14 K HA -0.658 3.652 4.320 -0.018 0.000 0.523 14 K C -0.267 176.485 176.600 0.254 0.000 0.379 14 K CA 4.520 60.850 56.287 0.072 0.000 1.947 14 K CB -1.678 30.804 32.500 -0.029 0.000 0.758 14 K HN -0.593 7.675 8.250 0.030 0.000 1.189 15 D N -0.326 120.160 120.400 0.144 0.000 2.242 15 D HA -0.441 4.275 4.640 0.126 0.000 0.190 15 D C 1.807 178.175 176.300 0.114 0.000 1.012 15 D CA 3.942 58.014 54.000 0.120 0.000 0.875 15 D CB -0.007 40.835 40.800 0.070 0.000 0.922 15 D HN 0.213 8.588 8.370 0.092 0.050 0.448 16 E N -1.970 118.294 120.200 0.106 0.000 2.107 16 E HA -0.266 4.105 4.350 0.036 0.000 0.191 16 E C 2.100 178.739 176.600 0.065 0.000 0.982 16 E CA 2.096 58.534 56.400 0.064 0.000 0.809 16 E CB -0.253 29.473 29.700 0.043 0.000 0.756 16 E HN 0.323 8.739 8.360 0.106 0.008 0.459 17 F N 1.196 121.117 119.950 -0.049 0.000 2.161 17 F HA -0.341 4.132 4.527 -0.089 0.000 0.300 17 F C 1.047 176.825 175.800 -0.035 0.000 1.089 17 F CA 2.482 60.445 58.000 -0.062 0.000 1.282 17 F CB -0.265 38.700 39.000 -0.059 0.000 1.010 17 F HN -0.123 8.256 8.300 0.296 0.099 0.485 18 D N 0.485 120.653 120.400 -0.386 0.000 2.117 18 D HA -0.389 3.596 4.640 -1.091 0.000 0.198 18 D C 1.817 177.939 176.300 -0.296 0.000 0.982 18 D CA 3.452 57.137 54.000 -0.525 0.000 0.828 18 D CB -0.247 40.520 40.800 -0.055 0.000 0.967 18 D HN -0.007 8.501 8.370 0.247 0.010 0.464 19 A N -1.888 120.846 122.820 -0.144 0.000 2.104 19 A HA -0.278 4.001 4.320 -0.069 0.000 0.223 19 A C 1.589 179.103 177.584 -0.118 0.000 1.164 19 A CA 2.695 54.677 52.037 -0.092 0.000 0.659 19 A CB -0.453 18.521 19.000 -0.044 0.000 0.808 19 A HN -0.450 7.570 8.150 -0.082 0.081 0.465 20 Q N -3.365 116.321 119.800 -0.190 0.000 2.499 20 Q HA 0.053 4.331 4.340 -0.104 0.000 0.213 20 Q C 2.364 178.233 176.000 -0.219 0.000 0.929 20 Q CA 1.251 56.954 55.803 -0.167 0.000 0.904 20 Q CB 0.524 29.172 28.738 -0.149 0.000 1.052 20 Q HN -0.689 7.251 8.270 -0.266 0.171 0.589 21 M N 2.199 121.573 119.600 -0.378 0.000 2.255 21 M HA -0.433 3.889 4.480 -0.263 0.000 0.259 21 M C 1.772 177.948 176.300 -0.206 0.000 1.071 21 M CA 3.876 58.967 55.300 -0.348 0.000 1.074 21 M CB 0.008 32.244 32.600 -0.607 0.000 1.384 21 M HN -0.286 7.683 8.290 -0.536 0.000 0.415 22 T N -0.517 113.926 114.554 -0.185 0.000 3.044 22 T HA -0.148 4.152 4.350 -0.084 0.000 0.255 22 T C 0.794 175.450 174.700 -0.074 0.000 1.073 22 T CA 2.896 64.933 62.100 -0.104 0.000 1.125 22 T CB 0.101 68.918 68.868 -0.085 0.000 0.908 22 T HN 0.002 8.057 8.240 -0.228 0.048 0.480 23 K N 0.467 120.820 120.400 -0.079 0.000 2.589 23 K HA -0.093 4.206 4.320 -0.035 0.000 0.204 23 K C -0.799 175.777 176.600 -0.041 0.000 1.029 23 K CA 0.210 56.468 56.287 -0.048 0.000 1.177 23 K CB -0.217 32.260 32.500 -0.038 0.000 0.902 23 K HN -0.039 8.003 8.250 -0.108 0.143 0.501 24 A N -3.116 119.672 122.820 -0.054 0.000 1.964 24 A HA 0.094 4.415 4.320 -0.032 -0.020 0.198 24 A C 1.084 178.648 177.584 -0.034 0.000 1.599 24 A CA 1.375 53.384 52.037 -0.047 0.000 0.968 24 A CB 1.296 20.251 19.000 -0.075 0.000 1.029 24 A HN -0.488 7.491 8.150 -0.066 0.131 0.508 25 K N -0.867 119.512 120.400 -0.036 0.000 2.057 25 K HA -0.264 4.043 4.320 -0.021 0.000 0.206 25 K C 2.004 178.595 176.600 -0.015 0.000 1.050 25 K CA 2.915 59.188 56.287 -0.023 0.000 0.935 25 K CB -0.353 32.135 32.500 -0.020 0.000 0.715 25 K HN -0.067 8.155 8.250 -0.046 0.000 0.439 26 E N -2.308 117.882 120.200 -0.016 0.000 2.140 26 E HA -0.076 4.270 4.350 -0.007 0.000 0.191 26 E C 1.538 178.134 176.600 -0.006 0.000 0.973 26 E CA 1.283 57.677 56.400 -0.010 0.000 0.829 26 E CB -0.417 29.276 29.700 -0.011 0.000 0.781 26 E HN -0.642 7.705 8.360 -0.023 0.000 0.466 27 A N -1.572 121.243 122.820 -0.008 0.000 1.972 27 A HA -0.136 4.185 4.320 0.002 0.000 0.219 27 A C 0.736 178.323 177.584 0.005 0.000 1.169 27 A CA 0.789 52.826 52.037 -0.000 0.000 0.635 27 A CB 0.194 19.195 19.000 0.001 0.000 0.810 27 A HN -0.068 8.074 8.150 -0.014 0.000 0.446 28 G N -2.483 106.318 108.800 0.001 0.000 2.203 28 G HA2 -0.306 3.655 3.960 0.002 0.000 0.231 28 G HA3 -0.306 3.659 3.960 0.008 0.000 0.231 28 G C -1.412 173.496 174.900 0.012 0.000 1.058 28 G CA -0.339 44.765 45.100 0.005 0.000 0.781 28 G HN -0.190 7.977 8.290 -0.005 0.120 0.496 29 K N -2.772 117.632 120.400 0.007 0.000 2.482 29 K HA 0.360 4.698 4.320 0.029 0.000 0.257 29 K C -1.658 174.935 176.600 -0.011 0.000 0.969 29 K CA -1.920 54.377 56.287 0.016 0.000 0.842 29 K CB 3.480 36.002 32.500 0.037 0.000 1.359 29 K HN -0.494 7.651 8.250 -0.003 0.103 0.441 30 V N 0.509 120.416 119.914 -0.010 0.000 3.237 30 V HA -0.102 3.992 4.120 -0.043 0.000 0.305 30 V C -1.239 174.783 176.094 -0.119 0.000 1.096 30 V CA 0.473 62.748 62.300 -0.042 0.000 1.130 30 V CB 1.675 33.503 31.823 0.009 0.000 1.048 30 V HN -0.026 8.176 8.190 0.019 0.000 0.484 31 V N 4.366 124.191 119.914 -0.148 0.000 2.581 31 V HA 0.217 4.180 4.120 -0.262 0.000 0.303 31 V C -1.206 174.636 176.094 -0.420 0.000 1.041 31 V CA -0.358 61.794 62.300 -0.248 0.000 0.907 31 V CB 1.770 33.472 31.823 -0.202 0.000 0.994 31 V HN 0.199 8.327 8.190 -0.103 0.000 0.442 32 I N 6.089 126.306 120.570 -0.588 0.000 2.560 32 I HA 0.192 3.696 4.170 -1.308 -0.118 0.278 32 I C -1.684 174.159 176.117 -0.456 0.000 1.089 32 I CA -0.460 60.308 61.300 -0.885 0.000 1.086 32 I CB 1.754 39.045 38.000 -1.181 0.000 1.202 32 I HN 0.265 8.197 8.210 -0.464 0.000 0.471 33 I N 5.143 125.451 120.570 -0.438 0.000 2.331 33 I HA 0.500 4.720 4.170 -0.305 -0.233 0.292 33 I C -0.759 175.065 176.117 -0.488 0.000 0.998 33 I CA -1.790 59.271 61.300 -0.398 0.000 1.267 33 I CB 1.316 39.037 38.000 -0.466 0.000 1.386 33 I HN 0.831 8.720 8.210 -0.534 0.000 0.476 34 D N 6.230 126.278 120.400 -0.586 0.000 2.499 34 D HA 0.274 4.441 4.640 -1.013 -0.136 0.225 34 D C -0.044 175.970 176.300 -0.476 0.000 1.124 34 D CA -2.082 51.394 54.000 -0.874 0.000 0.938 34 D CB 0.119 40.150 40.800 -1.283 0.000 1.014 34 D HN 0.578 8.565 8.370 -0.438 0.120 0.517 35 F N 5.416 125.235 119.950 -0.219 0.000 2.185 35 F HA 0.001 4.605 4.527 -0.072 -0.120 0.272 35 F C 0.772 176.521 175.800 -0.086 0.000 1.200 35 F CA 1.619 59.561 58.000 -0.097 0.000 1.257 35 F CB 1.002 39.984 39.000 -0.030 0.000 1.570 35 F HN 0.707 8.799 8.300 -0.206 0.084 0.493 36 T N -4.538 110.162 114.554 0.244 0.000 3.353 36 T HA -0.037 4.443 4.350 0.138 -0.047 0.420 36 T C -1.184 173.579 174.700 0.104 0.000 1.673 36 T CA -0.585 61.598 62.100 0.138 0.000 1.085 36 T CB 1.104 70.030 68.868 0.097 0.000 1.616 36 T HN -0.320 8.122 8.240 0.337 0.000 0.467 37 A N 7.242 130.129 122.820 0.110 0.000 1.825 37 A HA 0.019 4.359 4.320 0.032 0.000 0.214 37 A C 0.224 177.732 177.584 -0.127 0.000 1.206 37 A CA 2.443 54.515 52.037 0.059 0.000 0.609 37 A CB 0.060 19.205 19.000 0.243 0.000 0.851 37 A HN 0.647 8.894 8.150 0.162 0.000 0.445 38 S N -6.198 109.359 115.700 -0.239 0.000 2.126 38 S HA 0.010 4.290 4.470 -0.317 0.000 0.242 38 S C 0.397 174.731 174.600 -0.443 0.000 0.898 38 S CA -0.262 57.617 58.200 -0.536 0.000 1.395 38 S CB 0.349 62.901 63.200 -1.081 0.000 0.966 38 S HN -0.054 8.262 8.310 0.009 0.000 0.435 39 W N 2.732 124.050 121.300 0.031 0.000 2.588 39 W HA 0.097 4.773 4.660 0.027 0.000 0.277 39 W C 1.223 177.768 176.519 0.044 0.000 1.221 39 W CA 1.668 59.031 57.345 0.031 0.000 1.355 39 W CB 0.419 29.894 29.460 0.025 0.000 1.083 39 W HN 0.018 8.308 8.180 0.183 0.000 0.581 40 C N -6.124 113.368 119.300 0.321 0.000 5.885 40 C HA -0.442 4.137 4.460 0.197 0.000 0.328 40 C C 0.503 175.617 174.990 0.206 0.000 2.432 40 C CA 1.460 60.609 59.018 0.218 0.000 2.196 40 C CB -1.658 26.182 27.740 0.167 0.000 3.235 40 C HN 0.221 8.689 8.230 0.397 0.000 0.261 41 G N -0.155 108.763 108.800 0.196 0.000 1.742 41 G HA2 -0.111 3.920 3.960 0.119 0.000 0.185 41 G HA3 -0.111 3.925 3.960 0.127 0.000 0.185 41 G C -1.897 173.072 174.900 0.115 0.000 1.174 41 G CA 0.027 45.210 45.100 0.138 0.000 1.276 41 G HN -0.240 8.100 8.290 0.217 0.081 0.424 42 P HA -0.033 4.436 4.420 0.082 0.000 0.214 42 P C 0.519 177.879 177.300 0.099 0.000 1.162 42 P CA 0.393 63.554 63.100 0.103 0.000 0.874 42 P CB 0.594 32.371 31.700 0.128 0.000 0.784 43 C N -3.421 115.940 119.300 0.102 0.000 3.995 43 C HA -0.464 4.041 4.460 0.075 0.000 0.295 43 C C 0.011 175.022 174.990 0.036 0.000 1.484 43 C CA 1.819 60.883 59.018 0.077 0.000 2.047 43 C CB -0.652 27.146 27.740 0.097 0.000 1.292 43 C HN 0.404 8.713 8.230 0.133 0.000 0.735 44 R N -3.874 116.641 120.500 0.025 0.000 3.359 44 R HA -0.035 4.293 4.340 -0.019 0.000 0.098 44 R C 0.092 176.391 176.300 -0.001 0.000 0.779 44 R CA 0.151 56.258 56.100 0.012 0.000 1.967 44 R CB 0.072 30.400 30.300 0.047 0.000 1.617 44 R HN -0.662 7.592 8.270 0.045 0.042 0.469 45 F N 2.274 122.171 119.950 -0.087 0.000 2.146 45 F HA -0.222 4.261 4.527 -0.074 0.000 0.298 45 F C 0.110 175.809 175.800 -0.168 0.000 1.096 45 F CA 2.834 60.779 58.000 -0.093 0.000 1.275 45 F CB -0.067 38.900 39.000 -0.055 0.000 1.008 45 F HN -0.403 8.024 8.300 0.211 0.000 0.480 46 I N -1.758 118.731 120.570 -0.136 0.000 3.928 46 I HA -0.134 3.704 4.170 -0.554 0.000 0.335 46 I C -0.403 175.237 176.117 -0.795 0.000 1.325 46 I CA -1.459 59.540 61.300 -0.501 0.000 1.107 46 I CB -0.085 37.643 38.000 -0.453 0.000 1.014 46 I HN -0.359 7.875 8.210 0.040 0.000 0.400 47 A N 2.741 125.287 122.820 -0.455 0.000 1.851 47 A HA -0.127 3.989 4.320 -0.341 0.000 0.216 47 A C -1.498 175.910 177.584 -0.292 0.000 1.195 47 A CA 4.020 55.862 52.037 -0.325 0.000 0.622 47 A CB -2.655 16.258 19.000 -0.145 0.000 0.831 47 A HN 0.305 8.073 8.150 -0.296 0.204 0.444 48 P HA -0.087 4.250 4.420 -0.137 0.000 0.239 48 P C -0.758 176.379 177.300 -0.270 0.000 1.184 48 P CA 1.707 64.683 63.100 -0.207 0.000 0.760 48 P CB -0.452 31.138 31.700 -0.183 0.000 0.884 49 V N -2.976 116.669 119.914 -0.449 0.000 2.581 49 V HA -0.088 3.905 4.120 -0.676 -0.279 0.240 49 V C 2.004 177.701 176.094 -0.661 0.000 1.054 49 V CA 2.279 64.149 62.300 -0.716 0.000 1.076 49 V CB 1.339 32.701 31.823 -0.767 0.000 0.748 49 V HN -0.478 7.156 8.190 -0.520 0.244 0.474 50 F N -0.110 119.660 119.950 -0.299 0.000 2.000 50 F HA -0.358 4.171 4.527 0.003 0.000 0.295 50 F C 1.781 177.575 175.800 -0.009 0.000 1.159 50 F CA 2.470 60.459 58.000 -0.018 0.000 1.171 50 F CB -2.227 36.908 39.000 0.225 0.000 0.971 50 F HN -0.271 7.696 8.300 -0.554 0.000 0.479 51 A N -2.024 120.919 122.820 0.205 0.000 1.903 51 A HA -0.460 4.008 4.320 0.093 -0.093 0.219 51 A C 1.788 179.383 177.584 0.019 0.000 1.191 51 A CA 3.525 55.613 52.037 0.085 0.000 0.638 51 A CB -1.238 17.795 19.000 0.055 0.000 0.823 51 A HN -0.194 8.092 8.150 0.227 0.000 0.451 52 E N -2.939 117.272 120.200 0.018 0.000 2.153 52 E HA -0.325 4.039 4.350 0.023 0.000 0.194 52 E C 2.160 178.857 176.600 0.161 0.000 0.988 52 E CA 2.693 59.125 56.400 0.053 0.000 0.811 52 E CB -0.412 29.313 29.700 0.042 0.000 0.746 52 E HN 0.242 8.593 8.360 -0.016 -0.000 0.466 53 Y N 0.136 120.406 120.300 -0.049 0.000 2.220 53 Y HA -0.283 4.293 4.550 0.044 0.000 0.291 53 Y C 1.982 177.600 175.900 -0.470 0.000 1.129 53 Y CA 0.079 58.135 58.100 -0.072 0.000 1.161 53 Y CB -0.769 37.724 38.460 0.055 0.000 0.997 53 Y HN -0.328 7.830 8.280 0.183 0.232 0.522 54 A N -1.528 120.863 122.820 -0.716 0.000 1.940 54 A HA -0.452 1.274 4.320 -4.324 0.000 0.221 54 A C 1.086 178.293 177.584 -0.628 0.000 1.190 54 A CA 3.351 54.475 52.037 -1.522 0.000 0.647 54 A CB -0.639 17.992 19.000 -0.614 0.000 0.821 54 A HN 0.188 8.137 8.150 -0.335 0.000 0.457 55 K N -4.321 115.929 120.400 -0.249 0.000 2.076 55 K HA -0.165 4.115 4.320 -0.066 0.000 0.204 55 K C 2.379 178.940 176.600 -0.064 0.000 1.051 55 K CA 1.716 57.946 56.287 -0.095 0.000 0.949 55 K CB -0.004 32.466 32.500 -0.050 0.000 0.726 55 K HN -0.891 7.230 8.250 -0.200 0.008 0.443 56 K N -2.481 117.885 120.400 -0.057 0.000 2.218 56 K HA -0.238 4.009 4.320 -0.123 0.000 0.205 56 K C 0.659 177.131 176.600 -0.214 0.000 1.046 56 K CA 2.464 58.686 56.287 -0.108 0.000 0.933 56 K CB 0.537 32.992 32.500 -0.075 0.000 0.728 56 K HN -0.810 7.348 8.250 -0.038 0.070 0.454 57 F N -0.992 118.923 119.950 -0.059 0.000 2.359 57 F HA 0.365 4.923 4.527 0.051 0.000 0.370 57 F C -1.665 174.229 175.800 0.157 0.000 1.077 57 F CA -3.083 54.970 58.000 0.090 0.000 1.136 57 F CB 0.476 39.648 39.000 0.287 0.000 1.387 57 F HN -0.345 7.976 8.300 0.094 0.036 0.468 58 P HA -0.040 4.464 4.420 0.140 0.000 0.234 58 P C -0.445 176.960 177.300 0.176 0.000 1.167 58 P CA 0.593 63.777 63.100 0.140 0.000 0.763 58 P CB 0.387 32.117 31.700 0.051 0.000 0.835 59 G N -3.464 105.481 108.800 0.241 0.000 3.383 59 G HA2 0.112 4.149 3.960 0.129 0.000 0.251 59 G HA3 0.112 4.191 3.960 0.198 0.000 0.251 59 G C -2.267 172.740 174.900 0.179 0.000 1.203 59 G CA -1.008 44.207 45.100 0.192 0.000 0.852 59 G HN 0.055 8.451 8.290 0.317 0.084 0.531 60 A N -1.994 120.973 122.820 0.244 0.000 2.594 60 A HA 0.921 5.426 4.320 -0.000 -0.185 0.291 60 A C -1.746 175.966 177.584 0.213 0.000 1.105 60 A CA -1.255 50.842 52.037 0.100 0.000 0.694 60 A CB 3.005 21.866 19.000 -0.231 0.000 1.291 60 A HN -0.777 7.470 8.150 0.331 0.103 0.410 61 V N -3.507 116.435 119.914 0.047 0.000 2.795 61 V HA 0.123 4.343 4.120 0.167 0.000 0.243 61 V C -0.239 176.010 176.094 0.258 0.000 1.069 61 V CA -0.251 62.120 62.300 0.118 0.000 1.089 61 V CB 1.195 33.010 31.823 -0.012 0.000 0.756 61 V HN -0.169 7.943 8.190 -0.129 0.000 0.471 62 F N -4.115 115.807 119.950 -0.046 0.000 2.032 62 F HA -0.366 4.301 4.527 -0.068 -0.181 0.397 62 F C -0.807 174.965 175.800 -0.046 0.000 1.124 62 F CA 2.183 60.163 58.000 -0.034 0.000 1.255 62 F CB -0.461 38.559 39.000 0.033 0.000 2.708 62 F HN -0.493 7.612 8.300 -0.324 0.000 0.638 63 L N -2.094 119.206 121.223 0.129 0.000 3.076 63 L HA 0.182 4.697 4.340 0.044 -0.149 0.240 63 L C -3.054 173.765 176.870 -0.085 0.000 0.982 63 L CA 0.779 55.624 54.840 0.009 0.000 1.030 63 L CB 3.949 45.972 42.059 -0.061 0.000 1.560 63 L HN 0.315 8.658 8.230 0.188 0.000 0.432 64 K N 3.219 123.548 120.400 -0.118 0.000 2.345 64 K HA 0.359 4.704 4.320 -0.287 -0.197 0.255 64 K C -2.256 174.200 176.600 -0.239 0.000 0.934 64 K CA -1.309 54.858 56.287 -0.200 0.000 0.801 64 K CB 3.168 35.592 32.500 -0.126 0.000 1.137 64 K HN 0.480 8.527 8.250 -0.089 0.150 0.424 65 V N 0.301 120.074 119.914 -0.235 0.000 3.126 65 V HA 0.540 4.709 4.120 -0.275 -0.214 0.314 65 V C -1.986 174.110 176.094 0.004 0.000 1.138 65 V CA -3.425 58.776 62.300 -0.164 0.000 1.034 65 V CB 3.848 35.600 31.823 -0.117 0.000 1.075 65 V HN -0.006 7.908 8.190 -0.285 0.104 0.442 66 D N 0.385 120.843 120.400 0.097 0.000 2.344 66 D HA 0.283 5.006 4.640 0.139 0.000 0.239 66 D C 0.577 176.951 176.300 0.123 0.000 1.064 66 D CA -1.293 52.794 54.000 0.146 0.000 0.829 66 D CB 1.702 42.617 40.800 0.192 0.000 1.129 66 D HN 0.183 8.595 8.370 0.070 0.000 0.506 67 V N 1.386 121.372 119.914 0.120 0.000 3.413 67 V HA 0.132 4.278 4.120 0.043 0.000 0.344 67 V C -1.228 174.855 176.094 -0.018 0.000 1.225 67 V CA -0.295 62.028 62.300 0.039 0.000 1.324 67 V CB -0.995 30.808 31.823 -0.034 0.000 1.161 67 V HN 0.342 8.613 8.190 0.134 0.000 0.432 68 D N -0.214 120.176 120.400 -0.017 0.000 2.489 68 D HA 0.189 4.795 4.640 -0.058 0.000 0.231 68 D C 0.105 176.380 176.300 -0.040 0.000 1.114 68 D CA 1.210 55.179 54.000 -0.051 0.000 0.842 68 D CB 1.939 42.683 40.800 -0.092 0.000 1.133 68 D HN -0.613 7.633 8.370 0.013 0.132 0.506 69 E N -1.428 118.762 120.200 -0.017 0.000 2.391 69 E HA 0.080 4.414 4.350 -0.027 0.000 0.206 69 E C 0.658 177.245 176.600 -0.022 0.000 0.851 69 E CA 0.836 57.227 56.400 -0.015 0.000 1.059 69 E CB 1.915 31.619 29.700 0.006 0.000 1.065 69 E HN -0.546 7.816 8.360 0.004 0.000 0.512 70 L N -4.533 116.676 121.223 -0.023 0.000 3.267 70 L HA 0.625 5.035 4.340 -0.070 -0.112 0.289 70 L C 0.260 177.080 176.870 -0.084 0.000 1.260 70 L CA -0.454 54.348 54.840 -0.063 0.000 1.034 70 L CB 1.272 43.283 42.059 -0.081 0.000 1.413 70 L HN -0.725 7.504 8.230 -0.001 0.000 0.594 71 K N 0.680 121.043 120.400 -0.063 0.000 2.227 71 K HA -0.555 3.719 4.320 -0.077 0.000 0.208 71 K C 1.305 177.820 176.600 -0.142 0.000 1.045 71 K CA 3.025 59.257 56.287 -0.093 0.000 0.931 71 K CB -1.634 30.810 32.500 -0.093 0.000 0.721 71 K HN 0.368 8.529 8.250 -0.048 0.059 0.469 72 E N -1.440 118.677 120.200 -0.139 0.000 2.279 72 E HA -0.334 3.929 4.350 -0.145 0.000 0.205 72 E C 1.866 178.325 176.600 -0.235 0.000 1.028 72 E CA 2.581 58.882 56.400 -0.165 0.000 0.830 72 E CB -0.979 28.632 29.700 -0.149 0.000 0.736 72 E HN 0.258 8.515 8.360 -0.114 0.034 0.478 73 V N -0.706 119.049 119.914 -0.265 0.000 2.407 73 V HA -0.266 3.573 4.120 -0.468 0.000 0.245 73 V C 1.977 177.935 176.094 -0.227 0.000 1.041 73 V CA 2.790 64.889 62.300 -0.335 0.000 1.040 73 V CB -0.816 30.753 31.823 -0.425 0.000 0.671 73 V HN 0.431 8.330 8.190 -0.215 0.162 0.455 74 A N -0.349 122.321 122.820 -0.249 0.000 1.969 74 A HA -0.257 3.381 4.320 -1.136 0.000 0.218 74 A C 2.079 179.412 177.584 -0.418 0.000 1.169 74 A CA 3.150 54.712 52.037 -0.793 0.000 0.635 74 A CB -0.690 17.631 19.000 -1.132 0.000 0.810 74 A HN 0.195 8.165 8.150 -0.146 0.092 0.445 75 E N -3.396 116.632 120.200 -0.286 0.000 2.268 75 E HA -0.263 3.984 4.350 -0.171 0.000 0.195 75 E C 1.469 177.967 176.600 -0.169 0.000 0.995 75 E CA 2.338 58.623 56.400 -0.192 0.000 0.836 75 E CB -0.208 29.402 29.700 -0.149 0.000 0.763 75 E HN 0.063 8.244 8.360 -0.268 0.018 0.491 76 K N -2.091 118.157 120.400 -0.254 0.000 2.186 76 K HA -0.142 4.091 4.320 -0.145 0.000 0.202 76 K C 0.894 177.418 176.600 -0.126 0.000 1.052 76 K CA 2.469 58.605 56.287 -0.252 0.000 0.965 76 K CB 0.107 32.353 32.500 -0.423 0.000 0.746 76 K HN -0.562 7.338 8.250 -0.326 0.154 0.457 77 Y N -2.965 117.343 120.300 0.013 0.000 2.497 77 Y HA 0.056 4.803 4.550 0.060 -0.160 0.265 77 Y C -0.838 175.055 175.900 -0.011 0.000 1.111 77 Y CA -1.761 56.367 58.100 0.047 0.000 1.288 77 Y CB 0.134 38.694 38.460 0.167 0.000 1.082 77 Y HN -0.974 7.058 8.280 -0.247 0.100 0.536 78 N N -1.342 117.379 118.700 0.035 0.000 2.681 78 N HA -0.361 4.340 4.740 -0.065 0.000 0.265 78 N C -1.532 173.955 175.510 -0.039 0.000 1.157 78 N CA 0.777 53.817 53.050 -0.018 0.000 0.674 78 N CB -0.126 38.375 38.487 0.024 0.000 0.887 78 N HN 0.140 8.270 8.380 -0.048 0.222 0.557 79 V N -3.528 116.287 119.914 -0.164 0.000 3.212 79 V HA 0.165 4.253 4.120 -0.054 0.000 0.244 79 V C 0.509 176.530 176.094 -0.122 0.000 1.151 79 V CA 0.711 62.907 62.300 -0.174 0.000 1.119 79 V CB 1.365 32.904 31.823 -0.473 0.000 0.838 79 V HN -0.479 7.559 8.190 -0.252 0.000 0.470 80 E N -2.569 117.546 120.200 -0.141 0.000 3.972 80 E HA -0.384 3.922 4.350 -0.074 0.000 0.180 80 E C -1.010 175.550 176.600 -0.067 0.000 1.132 80 E CA 1.762 58.115 56.400 -0.078 0.000 2.479 80 E CB -1.523 28.160 29.700 -0.030 0.000 1.716 80 E HN 0.425 8.671 8.360 -0.190 0.000 0.480 81 A N -0.605 122.194 122.820 -0.035 0.000 1.546 81 A HA 0.113 4.425 4.320 -0.014 0.000 0.249 81 A C -2.156 175.474 177.584 0.078 0.000 1.020 81 A CA 0.656 52.704 52.037 0.019 0.000 0.846 81 A CB 0.876 19.914 19.000 0.063 0.000 0.982 81 A HN -0.182 7.900 8.150 -0.029 0.050 0.341 82 M N 1.254 120.907 119.600 0.088 0.000 3.166 82 M HA 0.233 4.805 4.480 0.154 0.000 0.261 82 M C -2.313 174.066 176.300 0.132 0.000 0.905 82 M CA -1.103 54.271 55.300 0.123 0.000 0.795 82 M CB 0.547 33.209 32.600 0.103 0.000 1.589 82 M HN -0.584 7.746 8.290 0.067 0.000 0.570 83 P HA 0.279 4.969 4.420 0.015 -0.261 0.286 83 P C -0.862 176.438 177.300 0.000 0.000 1.577 83 P CA -0.492 62.635 63.100 0.045 0.000 0.805 83 P CB -1.670 30.078 31.700 0.081 0.000 1.706 84 T N 4.054 118.678 114.554 0.117 0.000 2.831 84 T HA -0.217 4.239 4.350 0.177 0.000 0.291 84 T C -0.506 174.265 174.700 0.118 0.000 0.981 84 T CA 2.637 64.843 62.100 0.177 0.000 1.174 84 T CB 0.398 69.413 68.868 0.246 0.000 0.929 84 T HN 0.009 8.192 8.240 0.157 0.151 0.532 85 F N 8.008 127.998 119.950 0.066 0.000 2.869 85 F HA 0.057 4.593 4.527 -0.241 -0.153 0.298 85 F C 0.375 176.076 175.800 -0.166 0.000 1.235 85 F CA -1.342 56.584 58.000 -0.123 0.000 1.402 85 F CB -0.951 37.985 39.000 -0.105 0.000 1.142 85 F HN 0.444 9.054 8.300 0.326 -0.114 0.529 86 L N 1.707 123.037 121.223 0.179 0.000 2.685 86 L HA -0.346 4.280 4.340 0.314 -0.097 0.305 86 L C -1.218 175.586 176.870 -0.110 0.000 1.258 86 L CA 1.086 56.032 54.840 0.176 0.000 0.876 86 L CB -0.344 41.892 42.059 0.296 0.000 1.124 86 L HN -0.473 7.780 8.230 0.247 0.126 0.507 87 F N 2.419 122.268 119.950 -0.169 0.000 2.556 87 F HA 0.385 4.900 4.527 -0.235 -0.129 0.327 87 F C -0.335 175.250 175.800 -0.358 0.000 1.059 87 F CA -1.408 56.433 58.000 -0.265 0.000 0.953 87 F CB 4.023 42.828 39.000 -0.324 0.000 1.227 87 F HN 0.736 9.112 8.300 0.273 0.088 0.478 88 I N 0.411 120.882 120.570 -0.165 0.000 2.871 88 I HA 0.139 4.185 4.170 -0.206 0.000 0.284 88 I C -1.379 174.662 176.117 -0.126 0.000 1.390 88 I CA -1.029 60.158 61.300 -0.188 0.000 0.958 88 I CB 0.600 38.482 38.000 -0.197 0.000 1.618 88 I HN -0.071 7.945 8.210 -0.147 0.107 0.595 89 K N 4.435 124.755 120.400 -0.134 0.000 2.349 89 K HA -0.141 4.128 4.320 -0.085 0.000 0.288 89 K C 0.098 176.657 176.600 -0.067 0.000 1.058 89 K CA 1.348 57.572 56.287 -0.105 0.000 0.953 89 K CB 0.257 32.672 32.500 -0.141 0.000 0.997 89 K HN -0.072 8.157 8.250 -0.171 -0.082 0.477 90 D N 2.879 123.251 120.400 -0.046 0.000 2.748 90 D HA -0.288 4.339 4.640 -0.022 0.000 0.189 90 D C -0.822 175.466 176.300 -0.019 0.000 0.982 90 D CA 1.461 55.445 54.000 -0.027 0.000 1.017 90 D CB -0.212 40.574 40.800 -0.022 0.000 1.076 90 D HN 0.671 9.014 8.370 -0.046 0.000 0.446 91 G N -3.308 105.477 108.800 -0.026 0.000 2.288 91 G HA2 -0.280 3.675 3.960 -0.008 0.000 0.205 91 G HA3 -0.280 3.682 3.960 0.005 0.000 0.205 91 G C -1.841 173.077 174.900 0.029 0.000 1.071 91 G CA 0.242 45.342 45.100 -0.001 0.000 0.788 91 G HN -0.493 7.566 8.290 -0.046 0.204 0.491 92 A N -0.888 121.936 122.820 0.007 0.000 1.663 92 A HA 0.345 4.723 4.320 0.098 0.000 0.152 92 A C -2.221 175.354 177.584 -0.015 0.000 1.634 92 A CA -0.022 52.036 52.037 0.036 0.000 1.780 92 A CB 2.277 21.289 19.000 0.019 0.000 1.649 92 A HN -0.574 7.556 8.150 -0.034 0.000 1.147 93 E N -1.917 118.243 120.200 -0.067 0.000 2.782 93 E HA 0.049 4.512 4.350 -0.212 -0.240 0.372 93 E C -1.066 175.465 176.600 -0.115 0.000 0.944 93 E CA 0.177 56.505 56.400 -0.121 0.000 0.749 93 E CB 1.406 31.073 29.700 -0.056 0.000 1.453 93 E HN -0.082 8.245 8.360 -0.055 0.000 0.402 94 A N 5.918 128.627 122.820 -0.185 0.000 1.984 94 A HA 0.004 4.207 4.320 -0.196 0.000 0.214 94 A C -1.169 176.262 177.584 -0.254 0.000 1.173 94 A CA 0.962 52.824 52.037 -0.291 0.000 0.673 94 A CB 1.341 19.974 19.000 -0.612 0.000 0.830 94 A HN 0.296 8.226 8.150 -0.188 0.107 0.453 95 D N -3.631 116.668 120.400 -0.168 0.000 3.122 95 D HA 0.036 4.672 4.640 -0.006 0.000 0.304 95 D C -2.695 173.683 176.300 0.130 0.000 1.162 95 D CA 0.094 54.067 54.000 -0.045 0.000 0.715 95 D CB 1.619 42.389 40.800 -0.051 0.000 1.299 95 D HN -0.711 7.588 8.370 -0.119 0.000 0.465 96 K N -3.478 117.022 120.400 0.168 0.000 2.409 96 K HA 0.291 4.981 4.320 0.616 0.000 0.252 96 K C -2.556 174.211 176.600 0.278 0.000 1.036 96 K CA -1.711 54.777 56.287 0.335 0.000 0.871 96 K CB 2.962 35.611 32.500 0.248 0.000 1.374 96 K HN -0.108 8.198 8.250 0.093 0.000 0.459 97 V N -1.523 118.618 119.914 0.379 0.000 5.619 97 V HA 0.312 4.548 4.120 0.192 0.000 0.099 97 V C -1.118 175.142 176.094 0.276 0.000 0.898 97 V CA -1.184 61.294 62.300 0.297 0.000 1.288 97 V CB 1.920 33.951 31.823 0.346 0.000 2.171 97 V HN 0.276 8.734 8.190 0.448 0.000 0.497 98 V N -4.571 115.554 119.914 0.352 0.000 2.635 98 V HA -0.032 4.351 4.120 0.201 -0.142 0.260 98 V C -1.286 175.014 176.094 0.342 0.000 1.812 98 V CA -0.089 62.373 62.300 0.270 0.000 0.828 98 V CB 2.987 34.935 31.823 0.209 0.000 1.364 98 V HN -0.411 8.072 8.190 0.489 0.000 0.434 99 G N 3.099 112.009 108.800 0.185 0.000 3.709 99 G HA2 0.249 4.366 3.960 0.261 0.000 0.272 99 G HA3 0.249 4.233 3.960 0.039 0.000 0.272 99 G C -2.047 173.209 174.900 0.593 0.000 1.259 99 G CA -0.251 45.018 45.100 0.282 0.000 1.512 99 G HN 0.467 8.694 8.290 0.101 0.123 0.625 100 A N -1.680 121.427 122.820 0.478 0.000 2.574 100 A HA 0.245 4.781 4.320 0.360 0.000 0.246 100 A C -1.013 176.740 177.584 0.283 0.000 1.025 100 A CA 0.164 52.404 52.037 0.338 0.000 1.043 100 A CB 1.103 20.227 19.000 0.206 0.000 1.177 100 A HN -0.646 7.675 8.150 0.433 0.089 0.526 101 R N -0.456 120.253 120.500 0.349 0.000 2.435 101 R HA 0.223 4.693 4.340 0.216 0.000 0.308 101 R C -0.377 176.114 176.300 0.319 0.000 0.975 101 R CA -1.310 54.952 56.100 0.271 0.000 0.867 101 R CB 1.292 31.720 30.300 0.213 0.000 1.171 101 R HN -0.647 7.894 8.270 0.452 0.000 0.470 102 K N 4.122 124.701 120.400 0.298 0.000 2.505 102 K HA -0.139 4.378 4.320 0.329 0.000 0.192 102 K C -0.275 176.472 176.600 0.246 0.000 1.025 102 K CA 1.135 57.598 56.287 0.294 0.000 1.086 102 K CB 0.253 32.927 32.500 0.290 0.000 0.840 102 K HN 0.599 9.015 8.250 0.278 0.000 0.514 103 D N -5.313 115.207 120.400 0.199 0.000 2.514 103 D HA 0.022 4.815 4.640 0.146 -0.065 0.225 103 D C -0.668 175.700 176.300 0.114 0.000 1.159 103 D CA 0.688 54.774 54.000 0.144 0.000 0.823 103 D CB 0.454 41.321 40.800 0.112 0.000 1.097 103 D HN -0.301 8.088 8.370 0.201 0.102 0.519 104 D N -2.472 118.010 120.400 0.135 0.000 2.423 104 D HA 0.051 4.724 4.640 0.055 0.000 0.208 104 D C 0.482 176.836 176.300 0.091 0.000 1.068 104 D CA 0.950 55.008 54.000 0.097 0.000 0.860 104 D CB 1.718 42.585 40.800 0.112 0.000 0.992 104 D HN -0.888 7.475 8.370 0.178 0.113 0.504 105 L N 0.195 121.511 121.223 0.154 0.000 1.995 105 L HA -0.141 4.233 4.340 0.056 0.000 0.206 105 L C 0.402 177.301 176.870 0.049 0.000 1.098 105 L CA 3.211 58.118 54.840 0.111 0.000 0.762 105 L CB -0.244 41.942 42.059 0.211 0.000 0.900 105 L HN -0.738 7.619 8.230 0.212 0.000 0.441 106 Q N -1.533 118.365 119.800 0.163 0.000 2.389 106 Q HA -0.406 3.830 4.340 -0.174 0.000 0.213 106 Q C 2.088 178.042 176.000 -0.077 0.000 0.989 106 Q CA 2.699 58.495 55.803 -0.012 0.000 0.891 106 Q CB -1.798 26.959 28.738 0.032 0.000 0.923 106 Q HN 0.547 9.028 8.270 0.351 0.000 0.455 107 N N -1.590 117.084 118.700 -0.043 0.000 2.333 107 N HA -0.144 4.557 4.740 -0.066 0.000 0.178 107 N C 1.458 176.844 175.510 -0.206 0.000 1.018 107 N CA 2.379 55.378 53.050 -0.085 0.000 0.882 107 N CB -0.276 38.186 38.487 -0.041 0.000 0.984 107 N HN -0.196 8.120 8.380 0.014 0.072 0.434 108 T N 3.313 117.712 114.554 -0.258 0.000 2.894 108 T HA -0.162 3.832 4.350 -0.594 0.000 0.258 108 T C 1.740 176.073 174.700 -0.611 0.000 1.043 108 T CA 4.380 66.172 62.100 -0.512 0.000 1.141 108 T CB 0.160 68.720 68.868 -0.513 0.000 0.873 108 T HN 0.006 8.028 8.240 -0.162 0.121 0.449 109 I N 0.297 120.632 120.570 -0.391 0.000 2.454 109 I HA -0.365 3.685 4.170 -0.200 0.000 0.254 109 I C 1.604 177.402 176.117 -0.532 0.000 1.156 109 I CA 4.023 65.044 61.300 -0.465 0.000 1.433 109 I CB -0.538 36.998 38.000 -0.774 0.000 1.082 109 I HN 0.009 8.042 8.210 -0.296 0.000 0.432 110 V N -4.267 115.416 119.914 -0.384 0.000 2.719 110 V HA -0.292 3.946 4.120 0.105 -0.055 0.252 110 V C 1.124 177.137 176.094 -0.136 0.000 1.065 110 V CA 4.116 66.356 62.300 -0.099 0.000 1.086 110 V CB -0.538 31.288 31.823 0.004 0.000 0.700 110 V HN -0.561 7.376 8.190 -0.366 0.034 0.467 111 K N -0.242 119.965 120.400 -0.322 0.000 2.243 111 K HA -0.193 4.012 4.320 -0.191 0.000 0.201 111 K C 1.813 178.239 176.600 -0.289 0.000 1.051 111 K CA 2.705 58.782 56.287 -0.350 0.000 0.970 111 K CB -0.007 32.180 32.500 -0.521 0.000 0.755 111 K HN -0.509 7.345 8.250 -0.434 0.135 0.465 112 H N -1.602 117.366 119.070 -0.169 0.000 2.422 112 H HA 0.080 4.570 4.556 -0.109 0.000 0.303 112 H C 1.923 177.217 175.328 -0.058 0.000 1.033 112 H CA 2.244 58.214 56.048 -0.130 0.000 1.335 112 H CB 1.659 31.315 29.762 -0.177 0.000 1.458 112 H HN -0.243 7.715 8.280 -0.498 0.024 0.556 113 V N -2.684 117.260 119.914 0.050 0.000 2.825 113 V HA 0.052 4.239 4.120 0.112 0.000 0.246 113 V C 1.677 177.888 176.094 0.195 0.000 1.068 113 V CA 2.051 64.417 62.300 0.111 0.000 1.088 113 V CB 0.462 32.352 31.823 0.112 0.000 0.733 113 V HN 0.118 8.157 8.190 -0.048 0.122 0.468 114 G N -0.515 108.388 108.800 0.172 0.000 2.511 114 G HA2 -0.165 3.975 3.960 0.301 0.000 0.217 114 G HA3 -0.165 3.948 3.960 0.215 -0.025 0.217 114 G C -0.349 174.605 174.900 0.091 0.000 1.133 114 G CA 1.242 46.470 45.100 0.214 0.000 0.792 114 G HN -0.000 8.126 8.290 0.041 0.188 0.539 115 A N -1.909 120.939 122.820 0.048 0.000 2.869 115 A HA -0.381 3.950 4.320 0.017 0.000 0.272 115 A C -0.503 177.088 177.584 0.012 0.000 1.332 115 A CA 1.905 53.958 52.037 0.027 0.000 0.939 115 A CB -2.041 16.980 19.000 0.036 0.000 1.018 115 A HN 0.209 8.349 8.150 0.035 0.031 0.696 116 T N -6.603 107.955 114.554 0.007 0.000 3.048 116 T HA -0.015 4.332 4.350 -0.004 0.000 0.254 116 T C -0.024 174.664 174.700 -0.020 0.000 0.942 116 T CA -0.230 61.869 62.100 -0.002 0.000 0.931 116 T CB 1.638 70.511 68.868 0.009 0.000 1.220 116 T HN -0.453 7.718 8.240 0.012 0.077 0.503 117 A N 4.345 127.145 122.820 -0.033 0.000 1.815 117 A HA -0.366 3.904 4.320 -0.083 0.000 0.239 117 A C -0.454 177.108 177.584 -0.036 0.000 1.327 117 A CA 0.697 52.696 52.037 -0.063 0.000 0.710 117 A CB -0.974 17.969 19.000 -0.095 0.000 1.192 117 A HN -0.426 7.635 8.150 -0.020 0.077 0.255 118 A N 2.823 125.633 122.820 -0.017 0.000 3.029 118 A HA -0.071 4.244 4.320 -0.009 0.000 0.251 118 A C -0.439 177.137 177.584 -0.013 0.000 1.749 118 A CA 0.136 52.168 52.037 -0.008 0.000 1.386 118 A CB -1.410 17.594 19.000 0.007 0.000 1.043 118 A HN 0.414 8.559 8.150 -0.007 0.000 0.638 119 S N -0.636 115.050 115.700 -0.024 0.000 2.397 119 S HA -0.004 4.458 4.470 -0.013 0.000 0.190 119 S C -0.673 173.912 174.600 -0.026 0.000 1.100 119 S CA 0.088 58.275 58.200 -0.023 0.000 1.150 119 S CB 0.423 63.604 63.200 -0.032 0.000 1.302 119 S HN -0.073 8.127 8.310 -0.031 0.092 0.417 120 A N 5.023 127.833 122.820 -0.017 0.000 6.131 120 A HA -0.086 4.227 4.320 -0.012 0.000 0.421 120 A C -1.344 176.227 177.584 -0.021 0.000 1.585 120 A CA 0.308 52.336 52.037 -0.016 0.000 0.641 120 A CB -0.047 18.944 19.000 -0.015 0.000 2.282 120 A HN 0.172 8.315 8.150 -0.012 0.000 0.449 121 S N -0.189 115.501 115.700 -0.017 0.000 3.265 121 S HA -0.035 4.421 4.470 -0.023 0.000 0.259 121 S C -0.377 174.213 174.600 -0.016 0.000 1.089 121 S CA 0.350 58.539 58.200 -0.018 0.000 0.811 121 S CB 0.648 63.840 63.200 -0.014 0.000 0.858 121 S HN 0.244 8.546 8.310 -0.014 0.000 0.452 122 A N 0.000 122.813 122.820 -0.012 0.000 2.254 122 A HA 0.000 4.314 4.320 -0.011 0.000 0.244 122 A CA 0.000 52.031 52.037 -0.010 0.000 0.836 122 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 122 A HN 0.000 8.144 8.150 -0.011 0.000 0.486