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 2k8d_1_A DATA FIRST_RESID 4 DATA SEQUENCE MKDRIPIFSV AKNRVEMVER IELSDDEWRE ILDPEAFRVA RKAGTEPPFT DATA SEQUENCE GKYHDLHDDG IYRCICCGTD LFDSETKFDS GTGWPSFYDV VSEHNIKLRE DATA SEQUENCE DRSLGMVRCE VLCARCDAHL GHVFDDGPRP TGKRYCMNSA ALKFIPRDQI DATA SEQUENCE G 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 M HA 0.000 4.491 4.480 0.018 0.000 0.227 4 M C 0.000 176.311 176.300 0.018 0.000 1.140 4 M CA 0.000 55.311 55.300 0.018 0.000 0.988 4 M CB 0.000 32.608 32.600 0.014 0.000 1.302 5 K N 0.614 121.024 120.400 0.017 0.000 2.773 5 K HA -0.117 4.351 4.320 0.017 -0.138 0.222 5 K C -0.731 175.876 176.600 0.013 0.000 0.985 5 K CA 0.092 56.388 56.287 0.015 0.000 1.126 5 K CB -1.216 31.292 32.500 0.014 0.000 0.919 5 K HN 0.503 8.763 8.250 0.016 0.000 0.487 6 D N 1.705 122.112 120.400 0.012 0.000 2.372 6 D HA -0.170 4.477 4.640 0.011 0.000 0.243 6 D C -0.927 175.379 176.300 0.011 0.000 1.297 6 D CA 1.428 55.435 54.000 0.011 0.000 0.958 6 D CB 0.911 41.716 40.800 0.009 0.000 1.114 6 D HN -0.242 8.004 8.370 0.013 0.132 0.496 7 R N -3.038 117.470 120.500 0.014 0.000 2.803 7 R HA 0.228 4.663 4.340 0.013 -0.088 0.276 7 R C -0.814 175.499 176.300 0.022 0.000 0.978 7 R CA -1.618 54.492 56.100 0.017 0.000 0.939 7 R CB 3.006 33.317 30.300 0.020 0.000 1.179 7 R HN 0.011 8.289 8.270 0.015 0.000 0.472 8 I N -2.367 118.221 120.570 0.029 0.000 2.433 8 I HA 0.572 4.760 4.170 0.029 0.000 0.292 8 I C -2.583 173.583 176.117 0.082 0.000 1.001 8 I CA -3.622 57.702 61.300 0.041 0.000 1.119 8 I CB 1.349 39.364 38.000 0.025 0.000 1.289 8 I HN 1.066 9.186 8.210 0.028 0.106 0.438 9 P HA 0.266 4.798 4.420 0.186 0.000 0.275 9 P C -1.577 175.857 177.300 0.224 0.000 1.228 9 P CA -0.458 62.746 63.100 0.173 0.000 0.786 9 P CB 0.375 32.158 31.700 0.137 0.000 0.927 10 I N 2.409 123.095 120.570 0.193 0.000 2.420 10 I HA 0.173 4.194 4.170 -0.248 0.000 0.282 10 I C -1.297 174.840 176.117 0.034 0.000 1.019 10 I CA -0.631 60.676 61.300 0.013 0.000 1.130 10 I CB 2.173 40.217 38.000 0.074 0.000 1.262 10 I HN 0.448 8.657 8.210 0.188 0.114 0.454 11 F N 7.644 127.283 119.950 -0.518 0.000 2.335 11 F HA 0.494 5.042 4.527 -0.196 -0.139 0.365 11 F C 0.906 176.525 175.800 -0.301 0.000 1.122 11 F CA -2.876 54.936 58.000 -0.314 0.000 1.151 11 F CB -0.482 38.373 39.000 -0.241 0.000 1.282 11 F HN 0.202 8.082 8.300 -0.699 0.000 0.513 12 S N 7.314 122.973 115.700 -0.068 0.000 3.944 12 S HA -0.083 4.353 4.470 -0.056 0.000 0.215 12 S C 0.691 175.270 174.600 -0.035 0.000 1.220 12 S CA 0.731 58.897 58.200 -0.057 0.000 0.950 12 S CB -1.598 61.569 63.200 -0.056 0.000 1.615 12 S HN 0.242 8.661 8.310 -0.085 -0.161 0.466 13 V N 7.138 127.052 119.914 -0.001 0.000 2.287 13 V HA -0.426 3.712 4.120 0.031 0.000 0.248 13 V C 0.885 176.985 176.094 0.010 0.000 1.053 13 V CA 3.789 66.106 62.300 0.028 0.000 1.027 13 V CB 0.262 32.124 31.823 0.065 0.000 0.646 13 V HN 0.141 8.280 8.190 -0.008 0.046 0.447 14 A N -2.198 120.627 122.820 0.008 0.000 2.119 14 A HA -0.116 4.211 4.320 0.012 0.000 0.216 14 A C 0.511 178.092 177.584 -0.005 0.000 1.152 14 A CA 2.302 54.343 52.037 0.007 0.000 0.708 14 A CB -0.352 18.654 19.000 0.010 0.000 0.805 14 A HN 0.197 8.737 8.150 0.009 -0.385 0.460 15 K N -2.284 118.107 120.400 -0.015 0.000 2.374 15 K HA -0.034 4.276 4.320 -0.017 0.000 0.196 15 K C -0.126 176.452 176.600 -0.037 0.000 1.023 15 K CA -0.854 55.419 56.287 -0.023 0.000 1.103 15 K CB 0.241 32.726 32.500 -0.025 0.000 0.848 15 K HN -0.552 7.525 8.250 -0.017 0.163 0.528 16 N N -0.437 118.238 118.700 -0.042 0.000 2.689 16 N HA -0.488 4.277 4.740 -0.069 -0.066 0.263 16 N C -1.358 174.091 175.510 -0.101 0.000 0.987 16 N CA 1.313 54.324 53.050 -0.066 0.000 0.782 16 N CB -0.977 37.480 38.487 -0.050 0.000 0.903 16 N HN -0.271 7.892 8.380 -0.029 0.198 0.547 17 R N -1.007 119.420 120.500 -0.122 0.000 2.919 17 R HA 0.397 4.643 4.340 -0.157 0.000 0.260 17 R C -2.010 174.133 176.300 -0.261 0.000 1.067 17 R CA -1.628 54.379 56.100 -0.155 0.000 1.003 17 R CB 3.322 33.561 30.300 -0.102 0.000 1.192 17 R HN 0.133 8.222 8.270 -0.104 0.119 0.488 18 V N -0.001 119.740 119.914 -0.289 0.000 2.612 18 V HA 0.316 4.370 4.120 -0.369 -0.155 0.301 18 V C -1.448 174.550 176.094 -0.161 0.000 1.059 18 V CA -1.146 60.926 62.300 -0.381 0.000 0.886 18 V CB 3.021 34.435 31.823 -0.682 0.000 1.007 18 V HN 0.175 8.240 8.190 -0.208 0.000 0.426 19 E N 6.434 126.599 120.200 -0.059 0.000 2.283 19 E HA 0.351 4.683 4.350 -0.029 0.000 0.258 19 E C -2.002 174.622 176.600 0.039 0.000 0.893 19 E CA -1.801 54.589 56.400 -0.016 0.000 0.798 19 E CB 2.594 32.282 29.700 -0.021 0.000 1.242 19 E HN 0.950 9.187 8.360 -0.017 0.113 0.414 20 M N 5.789 125.416 119.600 0.046 0.000 2.242 20 M HA 0.136 4.814 4.480 0.095 -0.140 0.344 20 M C -1.203 175.118 176.300 0.036 0.000 1.140 20 M CA 0.267 55.605 55.300 0.064 0.000 1.160 20 M CB 1.388 34.025 32.600 0.063 0.000 1.491 20 M HN 0.460 8.764 8.290 0.023 0.000 0.459 21 V N 4.247 124.183 119.914 0.036 0.000 3.078 21 V HA 0.340 4.463 4.120 0.006 0.000 0.311 21 V C -1.404 174.697 176.094 0.011 0.000 1.138 21 V CA -2.019 60.290 62.300 0.014 0.000 1.007 21 V CB 4.818 36.646 31.823 0.008 0.000 1.045 21 V HN 0.721 8.940 8.190 0.049 0.000 0.432 22 E N 1.680 121.879 120.200 -0.003 0.000 2.410 22 E HA -0.069 4.283 4.350 0.004 0.000 0.255 22 E C 0.150 176.746 176.600 -0.007 0.000 1.194 22 E CA 0.784 57.181 56.400 -0.004 0.000 0.955 22 E CB 0.360 30.052 29.700 -0.012 0.000 0.988 22 E HN 0.365 8.720 8.360 -0.009 0.000 0.461 23 R N -0.558 119.940 120.500 -0.002 0.000 2.893 23 R HA -0.034 4.305 4.340 -0.002 0.000 0.279 23 R C 0.027 176.321 176.300 -0.011 0.000 1.076 23 R CA -0.418 55.682 56.100 -0.000 0.000 1.203 23 R CB 0.419 30.726 30.300 0.011 0.000 1.137 23 R HN -0.318 7.954 8.270 0.002 0.000 0.541 24 I N 1.955 122.528 120.570 0.005 0.000 2.471 24 I HA -0.054 4.076 4.170 -0.067 0.000 0.294 24 I C -0.940 175.202 176.117 0.042 0.000 1.123 24 I CA -0.412 60.891 61.300 0.005 0.000 1.336 24 I CB -1.376 36.669 38.000 0.075 0.000 1.430 24 I HN 0.441 8.664 8.210 0.021 0.000 0.533 25 E N 8.959 129.164 120.200 0.009 0.000 2.325 25 E HA 0.251 4.649 4.350 0.080 0.000 0.248 25 E C -1.627 174.981 176.600 0.013 0.000 0.912 25 E CA -0.401 56.021 56.400 0.036 0.000 0.782 25 E CB 1.910 31.624 29.700 0.024 0.000 1.264 25 E HN 0.190 8.527 8.360 -0.038 0.000 0.417 26 L N 2.420 123.685 121.223 0.070 0.000 2.301 26 L HA 0.539 4.884 4.340 0.008 0.000 0.249 26 L C -1.478 175.492 176.870 0.166 0.000 1.069 26 L CA -1.235 53.641 54.840 0.060 0.000 0.865 26 L CB 3.192 45.198 42.059 -0.090 0.000 1.467 26 L HN 0.146 8.470 8.230 0.157 0.000 0.419 27 S N -1.369 114.430 115.700 0.164 0.000 2.664 27 S HA 0.297 4.874 4.470 0.178 0.000 0.304 27 S C 0.087 174.863 174.600 0.294 0.000 1.099 27 S CA -1.167 57.143 58.200 0.184 0.000 1.003 27 S CB 1.704 64.967 63.200 0.104 0.000 1.092 27 S HN -0.172 8.217 8.310 0.131 0.000 0.525 28 D N 2.002 122.531 120.400 0.215 0.000 2.221 28 D HA -0.222 4.544 4.640 0.210 0.000 0.204 28 D C 0.362 176.787 176.300 0.207 0.000 0.982 28 D CA 2.755 56.867 54.000 0.186 0.000 0.857 28 D CB -0.316 40.514 40.800 0.052 0.000 0.934 28 D HN 0.449 8.901 8.370 0.137 0.000 0.475 29 D N -2.917 117.573 120.400 0.150 0.000 2.219 29 D HA -0.134 4.556 4.640 0.083 0.000 0.205 29 D C 1.244 177.616 176.300 0.120 0.000 0.970 29 D CA 2.210 56.272 54.000 0.104 0.000 0.851 29 D CB 0.305 41.141 40.800 0.061 0.000 0.943 29 D HN -0.123 8.289 8.370 0.130 0.035 0.488 30 E N -0.942 119.349 120.200 0.152 0.000 2.072 30 E HA -0.146 4.234 4.350 0.050 0.000 0.190 30 E C 1.794 178.477 176.600 0.138 0.000 0.982 30 E CA 2.324 58.772 56.400 0.080 0.000 0.803 30 E CB 0.176 29.866 29.700 -0.017 0.000 0.755 30 E HN -0.170 8.159 8.360 0.199 0.151 0.453 31 W N -2.333 119.014 121.300 0.079 0.000 3.124 31 W HA -0.158 4.598 4.660 0.159 0.000 0.248 31 W C -0.705 175.922 176.519 0.181 0.000 1.323 31 W CA 1.236 58.658 57.345 0.128 0.000 1.450 31 W CB -1.092 28.422 29.460 0.089 0.000 1.108 31 W HN -0.616 7.865 8.180 0.501 0.000 0.717 32 R N -6.406 114.252 120.500 0.263 0.000 2.539 32 R HA 0.181 4.454 4.340 -0.112 0.000 0.342 32 R C -0.402 175.756 176.300 -0.238 0.000 0.941 32 R CA 0.141 56.188 56.100 -0.088 0.000 1.146 32 R CB 0.373 30.560 30.300 -0.188 0.000 1.541 32 R HN -0.141 8.104 8.270 0.216 0.155 0.525 33 E N -0.471 119.791 120.200 0.104 0.000 2.568 33 E HA 0.156 4.549 4.350 0.073 0.000 0.220 33 E C 0.752 177.466 176.600 0.190 0.000 0.869 33 E CA 0.432 56.895 56.400 0.105 0.000 1.268 33 E CB 2.277 31.989 29.700 0.020 0.000 1.252 33 E HN 0.182 8.518 8.360 0.155 0.117 0.606 34 I N -4.674 116.002 120.570 0.176 0.000 4.082 34 I HA 0.212 4.429 4.170 0.078 0.000 0.337 34 I C -0.843 175.310 176.117 0.060 0.000 1.352 34 I CA 0.545 61.893 61.300 0.081 0.000 1.097 34 I CB 1.162 39.149 38.000 -0.022 0.000 1.048 34 I HN -0.188 8.120 8.210 0.164 0.000 0.393 35 L N -0.355 120.985 121.223 0.195 0.000 2.479 35 L HA -0.052 4.236 4.340 -0.087 0.000 0.248 35 L C -0.634 175.971 176.870 -0.442 0.000 1.205 35 L CA -0.284 54.540 54.840 -0.026 0.000 0.817 35 L CB 0.917 43.094 42.059 0.196 0.000 1.162 35 L HN -0.691 7.767 8.230 0.473 0.055 0.486 36 D N -1.285 118.766 120.400 -0.580 0.000 2.344 36 D HA 0.301 4.704 4.640 -0.394 0.000 0.244 36 D C -0.676 174.924 176.300 -1.166 0.000 1.134 36 D CA -1.599 52.043 54.000 -0.598 0.000 0.930 36 D CB 0.546 41.167 40.800 -0.298 0.000 1.175 36 D HN 0.069 8.211 8.370 -0.381 0.000 0.437 37 P HA -0.013 4.352 4.420 -0.093 0.000 0.259 37 P C -0.036 177.204 177.300 -0.100 0.000 1.307 37 P CA 1.435 64.403 63.100 -0.219 0.000 0.768 37 P CB 0.180 31.905 31.700 0.042 0.000 1.199 38 E N -1.561 118.523 120.200 -0.193 0.000 2.444 38 E HA 0.087 4.438 4.350 0.002 0.000 0.209 38 E C 0.563 177.118 176.600 -0.075 0.000 0.806 38 E CA 0.836 57.195 56.400 -0.069 0.000 1.240 38 E CB 0.314 29.995 29.700 -0.032 0.000 1.238 38 E HN 0.403 8.365 8.360 -0.382 0.169 0.591 39 A N 1.412 124.119 122.820 -0.189 0.000 1.930 39 A HA -0.242 4.080 4.320 0.004 0.000 0.217 39 A C 1.790 179.414 177.584 0.067 0.000 1.175 39 A CA 3.192 55.189 52.037 -0.067 0.000 0.627 39 A CB -0.550 18.400 19.000 -0.082 0.000 0.815 39 A HN -0.097 7.684 8.150 -0.388 0.136 0.443 40 F N -2.395 117.613 119.950 0.097 0.000 2.095 40 F HA -0.305 4.291 4.527 0.116 0.000 0.298 40 F C 2.282 178.116 175.800 0.056 0.000 1.104 40 F CA 2.711 60.764 58.000 0.088 0.000 1.232 40 F CB -1.006 38.038 39.000 0.072 0.000 0.987 40 F HN -0.094 7.884 8.300 -0.537 0.000 0.475 41 R N -2.000 118.650 120.500 0.249 0.000 2.062 41 R HA -0.317 4.105 4.340 0.137 0.000 0.229 41 R C 2.058 178.413 176.300 0.092 0.000 1.128 41 R CA 2.742 58.928 56.100 0.144 0.000 0.960 41 R CB -0.439 29.932 30.300 0.119 0.000 0.855 41 R HN -0.546 7.858 8.270 0.224 0.000 0.432 42 V N 2.242 122.201 119.914 0.074 0.000 2.439 42 V HA -0.519 3.622 4.120 0.035 0.000 0.253 42 V C 1.580 177.697 176.094 0.039 0.000 1.074 42 V CA 3.979 66.308 62.300 0.047 0.000 1.076 42 V CB -0.839 31.007 31.823 0.038 0.000 0.664 42 V HN 0.207 8.441 8.190 0.074 0.000 0.461 43 A N -1.070 121.788 122.820 0.063 0.000 2.019 43 A HA -0.226 4.085 4.320 -0.014 0.000 0.219 43 A C 1.311 178.890 177.584 -0.009 0.000 1.164 43 A CA 2.670 54.720 52.037 0.022 0.000 0.644 43 A CB -0.258 18.778 19.000 0.061 0.000 0.805 43 A HN 0.394 8.416 8.150 0.107 0.193 0.449 44 R N -2.297 118.212 120.500 0.016 0.000 2.189 44 R HA -0.084 4.245 4.340 -0.019 0.000 0.203 44 R C 1.680 177.976 176.300 -0.007 0.000 1.012 44 R CA 0.965 57.065 56.100 -0.001 0.000 1.015 44 R CB 0.688 30.995 30.300 0.011 0.000 0.938 44 R HN 0.283 8.410 8.270 0.042 0.168 0.472 45 K N -3.307 117.093 120.400 0.001 0.000 2.374 45 K HA 0.197 4.512 4.320 -0.009 0.000 0.202 45 K C -0.161 176.433 176.600 -0.009 0.000 1.040 45 K CA -0.643 55.643 56.287 -0.003 0.000 1.085 45 K CB 0.646 33.151 32.500 0.008 0.000 0.873 45 K HN -0.641 7.533 8.250 0.015 0.085 0.539 46 A N -0.110 122.702 122.820 -0.014 0.000 2.665 46 A HA -0.308 4.001 4.320 -0.018 0.000 0.301 46 A C -0.507 177.072 177.584 -0.008 0.000 1.509 46 A CA 1.162 53.187 52.037 -0.020 0.000 0.789 46 A CB -2.227 16.750 19.000 -0.039 0.000 1.024 46 A HN 0.105 8.248 8.150 -0.012 0.000 0.460 47 G N -2.956 105.848 108.800 0.007 0.000 2.792 47 G HA2 -0.260 3.714 3.960 0.023 0.000 0.201 47 G HA3 -0.260 3.710 3.960 0.017 0.000 0.201 47 G C -0.866 174.050 174.900 0.026 0.000 1.322 47 G CA 0.132 45.243 45.100 0.019 0.000 0.910 47 G HN -0.155 8.123 8.290 0.010 0.018 0.535 48 T N 2.632 117.197 114.554 0.018 0.000 3.109 48 T HA 0.266 4.629 4.350 0.022 0.000 0.311 48 T C -0.185 174.513 174.700 -0.003 0.000 1.011 48 T CA -1.670 60.440 62.100 0.017 0.000 1.026 48 T CB 1.353 70.241 68.868 0.032 0.000 1.047 48 T HN -0.536 7.709 8.240 0.009 0.000 0.448 49 E N 7.945 128.140 120.200 -0.008 0.000 2.012 49 E HA -0.107 4.231 4.350 -0.020 0.000 0.197 49 E C -1.136 175.435 176.600 -0.049 0.000 1.007 49 E CA 2.459 58.845 56.400 -0.023 0.000 0.816 49 E CB -1.168 28.522 29.700 -0.017 0.000 0.762 49 E HN 0.343 8.704 8.360 0.002 0.000 0.451 50 P HA 0.189 4.520 4.420 -0.149 0.000 0.274 50 P C -1.254 175.958 177.300 -0.147 0.000 1.237 50 P CA -1.491 61.517 63.100 -0.154 0.000 0.793 50 P CB -0.308 31.259 31.700 -0.222 0.000 0.977 51 P HA -0.059 4.364 4.420 0.004 0.000 0.226 51 P C -1.581 175.780 177.300 0.101 0.000 1.153 51 P CA 1.750 64.825 63.100 -0.041 0.000 0.777 51 P CB -0.118 31.591 31.700 0.016 0.000 0.794 52 F N -7.586 112.384 119.950 0.033 0.000 2.741 52 F HA 0.153 4.706 4.527 0.043 0.000 0.313 52 F C -2.090 173.742 175.800 0.054 0.000 1.153 52 F CA -2.149 55.877 58.000 0.044 0.000 0.931 52 F CB 1.301 40.328 39.000 0.045 0.000 1.335 52 F HN -1.097 6.823 8.300 -0.560 0.044 0.460 53 T N -0.973 113.765 114.554 0.306 0.000 3.192 53 T HA 0.183 4.615 4.350 0.137 0.000 0.295 53 T C -0.943 173.934 174.700 0.295 0.000 0.947 53 T CA -0.952 61.277 62.100 0.215 0.000 0.916 53 T CB 0.931 69.877 68.868 0.129 0.000 1.169 53 T HN 0.072 8.523 8.240 0.351 0.000 0.540 54 G N 0.390 109.415 108.800 0.375 0.000 2.322 54 G HA2 0.192 4.323 3.960 0.286 0.000 0.295 54 G HA3 0.192 4.396 3.960 0.407 0.000 0.295 54 G C -2.604 172.453 174.900 0.262 0.000 1.369 54 G CA -0.608 44.694 45.100 0.336 0.000 0.821 54 G HN -0.270 8.289 8.290 0.449 0.000 0.536 55 K N -0.252 120.311 120.400 0.272 0.000 2.764 55 K HA 0.461 4.827 4.320 0.077 0.000 0.239 55 K C -1.894 174.862 176.600 0.260 0.000 1.048 55 K CA -0.793 55.585 56.287 0.151 0.000 1.057 55 K CB 0.993 33.512 32.500 0.032 0.000 1.251 55 K HN 0.589 9.050 8.250 0.351 0.000 0.524 56 Y N -1.523 118.824 120.300 0.078 0.000 2.689 56 Y HA 0.176 4.771 4.550 0.075 0.000 0.333 56 Y C -2.745 173.242 175.900 0.145 0.000 1.208 56 Y CA -0.724 57.426 58.100 0.084 0.000 1.055 56 Y CB 1.846 40.338 38.460 0.054 0.000 1.304 56 Y HN 0.047 8.267 8.280 -0.099 0.000 0.455 57 H N 1.339 120.432 119.070 0.038 0.000 3.124 57 H HA 0.035 4.499 4.556 -0.153 0.000 0.328 57 H C -2.221 173.157 175.328 0.083 0.000 1.478 57 H CA -0.157 55.872 56.048 -0.031 0.000 1.627 57 H CB 1.062 30.802 29.762 -0.037 0.000 2.050 57 H HN 0.320 8.776 8.280 0.293 0.000 0.641 58 D N 7.261 127.656 120.400 -0.008 0.000 2.432 58 D HA 0.339 5.042 4.640 0.105 0.000 0.265 58 D C -1.386 174.895 176.300 -0.033 0.000 1.160 58 D CA -0.283 53.760 54.000 0.070 0.000 0.911 58 D CB -0.284 40.599 40.800 0.138 0.000 1.052 58 D HN 0.251 8.645 8.370 0.040 0.000 0.508 59 L N -0.246 120.947 121.223 -0.050 0.000 2.332 59 L HA 0.400 4.692 4.340 -0.078 0.000 0.242 59 L C -1.967 174.930 176.870 0.045 0.000 1.127 59 L CA -0.923 53.861 54.840 -0.093 0.000 0.948 59 L CB 2.652 44.517 42.059 -0.323 0.000 1.553 59 L HN 0.238 8.491 8.230 0.038 0.000 0.419 60 H N -0.127 118.883 119.070 -0.099 0.000 2.960 60 H HA 0.283 4.823 4.556 -0.027 0.000 0.323 60 H C -1.557 173.720 175.328 -0.084 0.000 1.326 60 H CA -0.546 55.465 56.048 -0.061 0.000 1.124 60 H CB 3.042 32.774 29.762 -0.050 0.000 1.853 60 H HN 0.130 8.362 8.280 -0.081 0.000 0.536 61 D N 1.450 121.216 120.400 -1.056 0.000 2.600 61 D HA -0.012 4.399 4.640 -0.382 0.000 0.226 61 D C -1.510 174.469 176.300 -0.536 0.000 1.119 61 D CA 0.187 53.790 54.000 -0.662 0.000 1.051 61 D CB -1.480 39.049 40.800 -0.451 0.000 1.106 61 D HN 0.286 7.543 8.370 -1.855 0.000 0.491 62 D N 2.196 122.455 120.400 -0.235 0.000 2.570 62 D HA 0.057 4.667 4.640 -0.051 0.000 0.244 62 D C -1.113 175.137 176.300 -0.084 0.000 1.178 62 D CA -1.151 52.819 54.000 -0.051 0.000 0.881 62 D CB 3.035 43.898 40.800 0.106 0.000 1.453 62 D HN -0.449 7.736 8.370 -0.237 0.044 0.447 63 G N -3.093 105.687 108.800 -0.034 0.000 2.795 63 G HA2 -0.176 3.838 3.960 0.020 0.000 0.664 63 G HA3 -0.176 3.774 3.960 -0.025 -0.005 0.664 63 G C -1.528 173.378 174.900 0.010 0.000 1.381 63 G CA -0.283 44.812 45.100 -0.009 0.000 0.853 63 G HN 0.050 8.333 8.290 -0.012 0.000 0.545 64 I N -6.667 113.951 120.570 0.080 0.000 3.074 64 I HA 0.770 5.077 4.170 0.082 -0.087 0.310 64 I C -1.270 174.978 176.117 0.218 0.000 1.153 64 I CA -2.704 58.664 61.300 0.113 0.000 0.993 64 I CB 3.973 42.022 38.000 0.081 0.000 1.237 64 I HN 0.560 8.838 8.210 0.113 0.000 0.443 65 Y N 0.463 120.887 120.300 0.205 0.000 2.397 65 Y HA 0.178 4.845 4.550 -0.026 -0.133 0.335 65 Y C -0.484 175.407 175.900 -0.015 0.000 1.213 65 Y CA 0.998 59.136 58.100 0.064 0.000 1.391 65 Y CB 1.226 39.747 38.460 0.101 0.000 1.293 65 Y HN -0.281 8.180 8.280 0.301 0.000 0.557 66 R N 3.239 123.829 120.500 0.150 0.000 2.518 66 R HA 0.342 4.807 4.340 0.027 -0.109 0.296 66 R C -1.762 174.544 176.300 0.009 0.000 1.080 66 R CA -1.800 54.330 56.100 0.050 0.000 0.922 66 R CB 2.604 32.930 30.300 0.043 0.000 1.184 66 R HN 0.910 9.166 8.270 0.147 0.102 0.445 67 C N 8.903 128.192 119.300 -0.019 0.000 2.698 67 C HA -0.094 4.532 4.460 -0.036 -0.187 0.394 67 C C 0.957 175.951 174.990 0.005 0.000 1.358 67 C CA 0.352 59.357 59.018 -0.022 0.000 1.428 67 C CB -1.835 25.887 27.740 -0.031 0.000 2.259 67 C HN 0.891 9.102 8.230 -0.031 0.000 0.614 68 I N 6.727 127.302 120.570 0.008 0.000 2.756 68 I HA -0.219 3.956 4.170 0.009 0.000 0.262 68 I C -0.311 175.863 176.117 0.095 0.000 1.225 68 I CA 2.299 63.614 61.300 0.025 0.000 1.472 68 I CB 0.364 38.368 38.000 0.007 0.000 1.094 68 I HN 0.431 8.530 8.210 -0.010 0.106 0.454 69 C N -2.295 117.072 119.300 0.112 0.000 2.626 69 C HA -0.071 4.533 4.460 0.241 0.000 0.266 69 C C -0.073 175.112 174.990 0.324 0.000 1.317 69 C CA 0.454 59.589 59.018 0.194 0.000 1.716 69 C CB -0.542 27.259 27.740 0.101 0.000 1.819 69 C HN 0.021 8.214 8.230 0.064 0.076 0.578 70 C N -3.827 115.590 119.300 0.196 0.000 4.529 70 C HA 0.209 4.764 4.460 0.158 0.000 0.406 70 C C 0.511 175.451 174.990 -0.083 0.000 1.744 70 C CA -1.120 57.959 59.018 0.102 0.000 1.978 70 C CB 1.836 29.633 27.740 0.094 0.000 3.097 70 C HN 0.174 8.302 8.230 0.110 0.167 0.642 71 G N 3.111 111.885 108.800 -0.043 0.000 2.175 71 G HA2 -0.377 3.549 3.960 -0.056 0.000 0.244 71 G HA3 -0.377 3.510 3.960 -0.121 0.000 0.244 71 G C -1.366 173.503 174.900 -0.051 0.000 0.982 71 G CA 0.445 45.501 45.100 -0.072 0.000 0.641 71 G HN 0.826 9.017 8.290 0.006 0.103 0.527 72 T N 3.605 118.136 114.554 -0.038 0.000 2.875 72 T HA 0.118 4.456 4.350 -0.020 0.000 0.284 72 T C -1.768 172.918 174.700 -0.024 0.000 0.995 72 T CA -0.691 61.392 62.100 -0.027 0.000 1.060 72 T CB 1.177 70.025 68.868 -0.033 0.000 0.967 72 T HN -0.783 7.391 8.240 -0.032 0.046 0.476 73 D N 2.276 122.675 120.400 -0.001 0.000 2.277 73 D HA 0.217 4.970 4.640 -0.003 -0.115 0.250 73 D C -1.063 175.239 176.300 0.003 0.000 1.032 73 D CA -0.609 53.393 54.000 0.003 0.000 0.947 73 D CB 1.824 42.635 40.800 0.019 0.000 1.159 73 D HN 0.030 8.408 8.370 0.014 0.000 0.460 74 L N -6.019 115.162 121.223 -0.070 0.000 3.580 74 L HA 0.339 4.730 4.340 0.084 0.000 0.202 74 L C -0.923 175.831 176.870 -0.195 0.000 1.328 74 L CA -0.809 53.917 54.840 -0.190 0.000 1.173 74 L CB 0.316 41.972 42.059 -0.672 0.000 1.785 74 L HN 0.180 8.391 8.230 -0.032 0.000 0.639 75 F N 0.455 120.441 119.950 0.060 0.000 2.538 75 F HA -0.073 4.412 4.527 -0.070 0.000 0.382 75 F C 0.724 176.512 175.800 -0.020 0.000 1.069 75 F CA 0.803 58.780 58.000 -0.038 0.000 1.138 75 F CB -0.843 38.062 39.000 -0.159 0.000 1.068 75 F HN -0.273 7.520 8.300 -0.845 0.000 0.556 76 D N 4.536 125.001 120.400 0.108 0.000 2.412 76 D HA -0.112 4.553 4.640 0.041 0.000 0.257 76 D C 1.259 177.578 176.300 0.032 0.000 1.217 76 D CA 1.475 55.507 54.000 0.054 0.000 0.897 76 D CB 0.362 41.184 40.800 0.036 0.000 1.132 76 D HN 0.206 8.639 8.370 0.105 0.000 0.493 77 S N 4.989 120.688 115.700 -0.002 0.000 2.493 77 S HA -0.396 4.047 4.470 -0.046 0.000 0.243 77 S C 1.170 175.737 174.600 -0.055 0.000 0.991 77 S CA 3.662 61.833 58.200 -0.048 0.000 0.957 77 S CB 0.146 63.288 63.200 -0.097 0.000 0.756 77 S HN 0.280 8.590 8.310 0.001 0.000 0.521 78 E N -0.280 119.904 120.200 -0.027 0.000 2.204 78 E HA -0.275 4.074 4.350 -0.002 0.000 0.195 78 E C 0.890 177.498 176.600 0.013 0.000 0.990 78 E CA 2.090 58.494 56.400 0.007 0.000 0.821 78 E CB -1.318 28.402 29.700 0.034 0.000 0.750 78 E HN 0.289 8.591 8.360 -0.015 0.050 0.477 79 T N -3.998 110.520 114.554 -0.061 0.000 3.324 79 T HA 0.009 4.177 4.350 -0.304 0.000 0.250 79 T C -0.048 174.437 174.700 -0.357 0.000 1.059 79 T CA -0.259 61.709 62.100 -0.221 0.000 0.951 79 T CB -0.416 68.367 68.868 -0.141 0.000 1.030 79 T HN 0.132 8.220 8.240 -0.028 0.135 0.576 80 K N 0.738 121.035 120.400 -0.173 0.000 2.316 80 K HA 0.200 4.568 4.320 0.080 0.000 0.234 80 K C -2.327 174.375 176.600 0.169 0.000 1.054 80 K CA -0.919 55.383 56.287 0.026 0.000 0.879 80 K CB 2.593 35.104 32.500 0.018 0.000 1.252 80 K HN -0.525 7.442 8.250 -0.119 0.211 0.471 81 F N -2.983 117.063 119.950 0.159 0.000 2.557 81 F HA 0.105 4.724 4.527 0.154 0.000 0.336 81 F C -0.891 174.965 175.800 0.093 0.000 1.058 81 F CA -0.301 57.803 58.000 0.172 0.000 0.988 81 F CB 2.569 41.735 39.000 0.277 0.000 1.275 81 F HN 0.331 8.960 8.300 0.548 0.000 0.488 82 D N -1.008 119.531 120.400 0.232 0.000 2.769 82 D HA -0.008 4.755 4.640 0.204 0.000 0.155 82 D C -0.324 176.047 176.300 0.118 0.000 1.479 82 D CA 0.524 54.619 54.000 0.158 0.000 1.511 82 D CB 1.443 42.283 40.800 0.066 0.000 1.634 82 D HN 0.174 8.688 8.370 0.239 0.000 0.282 83 S N 0.089 115.844 115.700 0.092 0.000 2.572 83 S HA -0.226 4.285 4.470 0.068 0.000 0.267 83 S C 1.322 175.954 174.600 0.053 0.000 1.361 83 S CA 1.568 59.809 58.200 0.067 0.000 1.009 83 S CB 0.406 63.636 63.200 0.051 0.000 0.888 83 S HN -0.012 8.340 8.310 0.069 0.000 0.553 84 G N 3.194 111.999 108.800 0.008 0.000 4.148 84 G HA2 -0.283 3.651 3.960 -0.044 0.000 0.221 84 G HA3 -0.283 3.661 3.960 -0.027 0.000 0.221 84 G C -0.199 174.622 174.900 -0.133 0.000 1.373 84 G CA 1.564 46.637 45.100 -0.045 0.000 0.940 84 G HN 0.597 8.895 8.290 0.013 0.000 0.610 85 T N 3.048 117.484 114.554 -0.197 0.000 3.207 85 T HA 0.105 4.317 4.350 -0.230 0.000 0.277 85 T C 0.226 174.733 174.700 -0.322 0.000 0.865 85 T CA 0.839 62.755 62.100 -0.306 0.000 0.857 85 T CB 1.041 69.590 68.868 -0.533 0.000 1.240 85 T HN -0.035 8.068 8.240 -0.110 0.071 0.618 86 G N 3.352 112.019 108.800 -0.223 0.000 2.309 86 G HA2 -0.358 3.806 3.960 0.113 0.000 0.286 86 G HA3 -0.358 3.156 3.960 -0.754 -0.007 0.286 86 G C -0.473 174.462 174.900 0.059 0.000 1.002 86 G CA 1.183 46.164 45.100 -0.198 0.000 0.786 86 G HN -0.756 7.411 8.290 -0.090 0.069 0.511 87 W N -3.803 117.417 121.300 -0.132 0.000 2.123 87 W HA 0.017 4.641 4.660 -0.061 0.000 0.351 87 W C -0.812 175.762 176.519 0.092 0.000 1.292 87 W CA -5.130 52.165 57.345 -0.082 0.000 1.263 87 W CB -1.546 27.794 29.460 -0.199 0.000 1.165 87 W HN -0.654 7.477 8.180 0.004 0.051 0.590 88 P HA 0.195 4.913 4.420 0.497 0.000 0.237 88 P C -1.940 175.328 177.300 -0.053 0.000 1.723 88 P CA -0.402 62.841 63.100 0.237 0.000 0.882 88 P CB -1.797 29.995 31.700 0.153 0.000 1.810 89 S N -0.940 114.569 115.700 -0.319 0.000 2.536 89 S HA 0.408 4.244 4.470 -1.196 -0.084 0.271 89 S C -1.731 172.570 174.600 -0.497 0.000 1.134 89 S CA -0.861 56.761 58.200 -0.963 0.000 0.897 89 S CB 3.405 65.609 63.200 -1.659 0.000 1.094 89 S HN -0.144 8.018 8.310 -0.076 0.103 0.473 90 F N -2.999 116.764 119.950 -0.311 0.000 2.831 90 F HA 0.491 5.094 4.527 0.127 0.000 0.318 90 F C -1.936 173.804 175.800 -0.101 0.000 1.174 90 F CA -0.859 57.030 58.000 -0.185 0.000 0.918 90 F CB 1.363 40.120 39.000 -0.405 0.000 1.364 90 F HN 0.387 7.918 8.300 -1.105 0.106 0.475 91 Y N -6.453 114.084 120.300 0.395 0.000 2.563 91 Y HA 0.515 5.418 4.550 0.255 -0.200 0.250 91 Y C -1.735 174.339 175.900 0.289 0.000 1.126 91 Y CA -2.671 55.602 58.100 0.287 0.000 1.231 91 Y CB 1.515 40.101 38.460 0.210 0.000 1.288 91 Y HN 0.357 8.004 8.280 -1.055 0.000 0.537 92 D N -2.498 118.053 120.400 0.252 0.000 2.779 92 D HA 0.181 5.041 4.640 0.367 0.000 0.331 92 D C -2.395 173.838 176.300 -0.111 0.000 1.331 92 D CA -0.757 53.365 54.000 0.203 0.000 0.866 92 D CB 3.302 44.267 40.800 0.276 0.000 1.409 92 D HN -0.609 7.753 8.370 -0.013 0.000 0.486 93 V N -6.266 113.626 119.914 -0.036 0.000 3.181 93 V HA 0.437 4.560 4.120 0.006 0.000 0.308 93 V C -0.522 175.653 176.094 0.135 0.000 1.214 93 V CA -2.481 59.833 62.300 0.022 0.000 1.053 93 V CB 2.530 34.362 31.823 0.015 0.000 1.069 93 V HN -0.187 8.050 8.190 0.078 0.000 0.441 94 V N 1.564 121.599 119.914 0.203 0.000 2.261 94 V HA -0.223 3.959 4.120 0.103 0.000 0.246 94 V C -0.412 175.757 176.094 0.124 0.000 1.047 94 V CA 2.083 64.460 62.300 0.129 0.000 1.015 94 V CB 0.718 32.591 31.823 0.084 0.000 0.642 94 V HN 0.242 8.644 8.190 0.353 0.000 0.446 95 S N -6.731 109.075 115.700 0.177 0.000 2.688 95 S HA -0.029 4.495 4.470 0.089 0.000 0.269 95 S C -1.645 173.024 174.600 0.116 0.000 1.060 95 S CA -0.744 57.529 58.200 0.122 0.000 0.844 95 S CB 0.316 63.521 63.200 0.009 0.000 1.095 95 S HN -0.720 7.711 8.310 0.201 0.000 0.466 96 E N 2.864 123.092 120.200 0.046 0.000 1.842 96 E HA 0.030 4.541 4.350 -0.014 -0.169 0.278 96 E C -0.520 176.055 176.600 -0.043 0.000 1.171 96 E CA 0.686 57.085 56.400 -0.002 0.000 1.127 96 E CB -1.028 28.680 29.700 0.014 0.000 1.100 96 E HN 0.275 8.650 8.360 0.024 0.000 0.456 97 H N 0.234 119.230 119.070 -0.123 0.000 2.176 97 H HA 0.252 4.710 4.556 -0.163 0.000 0.228 97 H C -0.520 174.746 175.328 -0.104 0.000 0.879 97 H CA 0.578 56.534 56.048 -0.153 0.000 1.027 97 H CB 1.130 30.761 29.762 -0.218 0.000 1.356 97 H HN -0.175 7.910 8.280 -0.248 0.047 0.425 98 N N -1.391 116.651 118.700 -1.097 0.000 2.171 98 N HA 0.016 4.562 4.740 -0.324 0.000 0.212 98 N C -0.934 174.332 175.510 -0.406 0.000 1.184 98 N CA -0.108 52.569 53.050 -0.622 0.000 0.888 98 N CB 2.322 40.439 38.487 -0.616 0.000 1.038 98 N HN -0.063 6.967 8.380 -2.251 0.000 0.517 99 I N 0.098 120.457 120.570 -0.351 0.000 2.689 99 I HA 0.576 4.911 4.170 -0.062 -0.202 0.299 99 I C -2.791 173.306 176.117 -0.033 0.000 1.059 99 I CA -2.012 59.225 61.300 -0.105 0.000 1.055 99 I CB 3.099 41.113 38.000 0.024 0.000 1.243 99 I HN -0.552 7.485 8.210 -0.427 -0.082 0.425 100 K N 5.440 125.858 120.400 0.029 0.000 2.422 100 K HA 0.599 5.114 4.320 0.032 -0.176 0.251 100 K C -2.019 174.624 176.600 0.072 0.000 0.933 100 K CA -2.536 53.773 56.287 0.036 0.000 0.798 100 K CB 4.459 36.965 32.500 0.010 0.000 1.238 100 K HN 0.838 9.014 8.250 0.049 0.104 0.428 101 L N 2.672 123.937 121.223 0.070 0.000 2.341 101 L HA 0.585 5.159 4.340 0.061 -0.197 0.267 101 L C -0.340 176.549 176.870 0.032 0.000 1.009 101 L CA -1.177 53.700 54.840 0.062 0.000 0.819 101 L CB 3.012 45.120 42.059 0.082 0.000 1.323 101 L HN 0.663 9.316 8.230 0.061 -0.387 0.425 102 R N 0.965 121.475 120.500 0.018 0.000 2.513 102 R HA 0.224 4.569 4.340 0.008 0.000 0.301 102 R C -1.667 174.632 176.300 -0.000 0.000 0.968 102 R CA -2.128 53.975 56.100 0.006 0.000 0.872 102 R CB 2.594 32.892 30.300 -0.004 0.000 1.177 102 R HN 0.480 8.761 8.270 0.018 0.000 0.444 103 E N 4.652 124.852 120.200 -0.000 0.000 2.392 103 E HA -0.283 4.063 4.350 -0.007 0.000 0.264 103 E C -1.099 175.493 176.600 -0.012 0.000 1.024 103 E CA 1.039 57.436 56.400 -0.005 0.000 0.903 103 E CB 0.898 30.598 29.700 -0.001 0.000 0.963 103 E HN 0.170 8.531 8.360 0.003 0.000 0.432 104 D N 3.198 123.588 120.400 -0.015 0.000 2.626 104 D HA 0.122 4.751 4.640 -0.019 0.000 0.278 104 D C -1.198 175.092 176.300 -0.016 0.000 1.211 104 D CA -1.235 52.752 54.000 -0.021 0.000 0.903 104 D CB 2.298 43.075 40.800 -0.037 0.000 1.408 104 D HN -0.076 8.286 8.370 -0.012 0.000 0.454 105 R N -0.380 120.108 120.500 -0.019 0.000 2.552 105 R HA 0.235 4.715 4.340 -0.006 -0.143 0.314 105 R C 0.474 176.760 176.300 -0.023 0.000 1.041 105 R CA -0.047 56.044 56.100 -0.014 0.000 1.076 105 R CB -0.773 29.520 30.300 -0.011 0.000 1.290 105 R HN 0.306 8.561 8.270 -0.024 0.000 0.563 106 S N 1.504 117.180 115.700 -0.040 0.000 2.894 106 S HA -0.127 4.307 4.470 -0.060 0.000 0.231 106 S C -0.663 173.893 174.600 -0.074 0.000 0.971 106 S CA 2.664 60.824 58.200 -0.067 0.000 1.005 106 S CB -0.991 62.147 63.200 -0.103 0.000 0.799 106 S HN 0.396 8.589 8.310 -0.039 0.094 0.527 107 L N -5.887 115.312 121.223 -0.040 0.000 3.174 107 L HA 0.540 4.846 4.340 -0.056 0.000 0.283 107 L C 0.676 177.536 176.870 -0.015 0.000 1.187 107 L CA -0.310 54.510 54.840 -0.033 0.000 1.018 107 L CB 0.948 43.000 42.059 -0.012 0.000 1.433 107 L HN -0.283 7.797 8.230 -0.024 0.135 0.593 108 G N -1.405 107.388 108.800 -0.011 0.000 2.184 108 G HA2 -0.342 3.613 3.960 -0.008 0.000 0.206 108 G HA3 -0.342 3.616 3.960 -0.003 0.000 0.206 108 G C -0.843 174.060 174.900 0.005 0.000 0.995 108 G CA 0.605 45.703 45.100 -0.004 0.000 0.651 108 G HN 0.356 8.524 8.290 -0.016 0.112 0.511 109 M N -1.883 117.724 119.600 0.011 0.000 2.410 109 M HA 0.104 4.590 4.480 0.011 0.000 0.170 109 M C -1.780 174.528 176.300 0.013 0.000 2.127 109 M CA 0.525 55.834 55.300 0.015 0.000 1.208 109 M CB 2.751 35.366 32.600 0.026 0.000 1.436 109 M HN -0.644 7.652 8.290 0.010 0.000 0.631 110 V N -0.790 119.137 119.914 0.023 0.000 2.532 110 V HA 0.254 4.521 4.120 0.007 -0.143 0.294 110 V C -2.218 173.898 176.094 0.036 0.000 1.036 110 V CA -0.092 62.217 62.300 0.015 0.000 0.876 110 V CB 2.335 34.160 31.823 0.003 0.000 1.012 110 V HN -0.170 8.043 8.190 0.038 0.000 0.432 111 R N 7.362 127.880 120.500 0.030 0.000 2.513 111 R HA 0.713 5.346 4.340 0.132 -0.214 0.283 111 R C -0.744 175.571 176.300 0.026 0.000 1.535 111 R CA -1.434 54.704 56.100 0.063 0.000 1.315 111 R CB 1.821 32.135 30.300 0.024 0.000 1.163 111 R HN 0.900 9.058 8.270 0.009 0.118 0.573 112 C N 5.187 124.495 119.300 0.014 0.000 2.463 112 C HA 0.424 5.011 4.460 -0.007 -0.131 0.380 112 C C -0.279 174.725 174.990 0.023 0.000 1.264 112 C CA -1.233 57.782 59.018 -0.006 0.000 2.161 112 C CB 2.180 29.900 27.740 -0.034 0.000 2.515 112 C HN 0.359 8.590 8.230 0.002 0.000 0.565 113 E N 3.260 123.469 120.200 0.015 0.000 2.409 113 E HA -0.093 4.297 4.350 0.066 0.000 0.257 113 E C -1.382 175.249 176.600 0.052 0.000 1.150 113 E CA 0.026 56.445 56.400 0.031 0.000 0.942 113 E CB 0.793 30.488 29.700 -0.009 0.000 0.979 113 E HN 0.578 8.937 8.360 -0.001 0.000 0.447 114 V N 0.755 120.711 119.914 0.070 0.000 2.488 114 V HA 0.427 4.788 4.120 0.140 -0.158 0.293 114 V C -1.922 174.221 176.094 0.082 0.000 1.027 114 V CA -0.747 61.622 62.300 0.114 0.000 0.862 114 V CB 1.722 33.639 31.823 0.156 0.000 1.008 114 V HN 0.449 8.588 8.190 0.062 0.088 0.428 115 L N 4.883 126.149 121.223 0.072 0.000 2.327 115 L HA 0.507 4.871 4.340 0.040 0.000 0.258 115 L C -2.245 174.651 176.870 0.043 0.000 1.024 115 L CA -1.842 53.024 54.840 0.043 0.000 0.825 115 L CB 5.404 47.471 42.059 0.013 0.000 1.386 115 L HN 0.847 9.126 8.230 0.082 0.000 0.417 116 C N 1.821 121.136 119.300 0.026 0.000 2.464 116 C HA 0.234 4.793 4.460 -0.023 -0.112 0.370 116 C C 1.795 176.774 174.990 -0.019 0.000 1.267 116 C CA -0.519 58.495 59.018 -0.005 0.000 1.781 116 C CB -1.511 26.229 27.740 -0.001 0.000 2.431 116 C HN 0.801 9.048 8.230 0.029 0.000 0.556 117 A N 9.167 131.955 122.820 -0.053 0.000 2.225 117 A HA -0.180 4.125 4.320 -0.024 0.000 0.215 117 A C 0.224 177.789 177.584 -0.032 0.000 1.164 117 A CA 2.415 54.424 52.037 -0.046 0.000 0.710 117 A CB -0.348 18.605 19.000 -0.078 0.000 0.780 117 A HN 0.793 8.836 8.150 -0.092 0.052 0.473 118 R N -4.928 115.556 120.500 -0.028 0.000 2.446 118 R HA 0.101 4.444 4.340 0.006 0.000 0.254 118 R C -1.906 174.416 176.300 0.037 0.000 0.918 118 R CA 0.010 56.111 56.100 0.000 0.000 1.069 118 R CB 1.859 32.150 30.300 -0.014 0.000 1.194 118 R HN -0.097 8.074 8.270 -0.043 0.074 0.534 119 C N -1.841 117.481 119.300 0.037 0.000 3.280 119 C HA 0.369 4.872 4.460 0.072 0.000 0.334 119 C C -1.363 173.654 174.990 0.044 0.000 0.977 119 C CA -1.906 57.151 59.018 0.064 0.000 1.264 119 C CB -0.016 27.791 27.740 0.111 0.000 1.688 119 C HN 0.123 8.224 8.230 0.016 0.139 0.592 120 D N 4.337 124.756 120.400 0.031 0.000 2.848 120 D HA -0.105 4.547 4.640 0.020 0.000 0.232 120 D C -0.225 176.091 176.300 0.027 0.000 1.107 120 D CA 1.586 55.598 54.000 0.021 0.000 1.020 120 D CB -1.614 39.192 40.800 0.010 0.000 1.148 120 D HN 0.527 8.914 8.370 0.029 0.000 0.453 121 A N -0.597 122.251 122.820 0.047 0.000 1.874 121 A HA -0.181 4.170 4.320 0.050 0.000 0.214 121 A C 0.001 177.662 177.584 0.129 0.000 1.189 121 A CA 2.390 54.468 52.037 0.067 0.000 0.615 121 A CB 0.525 19.563 19.000 0.063 0.000 0.830 121 A HN 0.475 8.566 8.150 0.048 0.089 0.443 122 H N -5.623 113.449 119.070 0.004 0.000 2.170 122 H HA -0.081 4.476 4.556 0.001 0.000 0.131 122 H C 0.129 175.466 175.328 0.015 0.000 1.173 122 H CA 0.465 56.515 56.048 0.004 0.000 1.147 122 H CB 1.233 30.994 29.762 -0.002 0.000 0.697 122 H HN -0.301 8.042 8.280 0.105 0.000 0.259 123 L N -4.168 117.132 121.223 0.129 0.000 4.830 123 L HA -0.611 3.786 4.340 0.094 0.000 0.053 123 L C 0.442 177.346 176.870 0.055 0.000 3.209 123 L CA 2.334 57.223 54.840 0.082 0.000 1.500 123 L CB -0.709 41.389 42.059 0.065 0.000 2.957 123 L HN -0.066 8.291 8.230 0.211 0.000 0.877 124 G N -4.205 104.601 108.800 0.011 0.000 2.649 124 G HA2 0.409 4.368 3.960 -0.002 0.000 0.078 124 G HA3 0.409 4.545 3.960 0.042 -0.151 0.078 124 G C -2.742 172.222 174.900 0.106 0.000 1.110 124 G CA 0.615 45.737 45.100 0.037 0.000 1.269 124 G HN 0.023 8.324 8.290 0.018 0.000 0.581 125 H N -0.927 118.107 119.070 -0.061 0.000 2.948 125 H HA 0.538 5.095 4.556 -0.061 -0.038 0.315 125 H C -3.087 172.191 175.328 -0.082 0.000 1.360 125 H CA -1.001 55.012 56.048 -0.059 0.000 1.125 125 H CB 3.368 33.092 29.762 -0.063 0.000 1.844 125 H HN 0.590 8.821 8.280 -0.082 0.000 0.529 126 V N -0.765 119.054 119.914 -0.157 0.000 2.680 126 V HA 0.771 4.759 4.120 -0.578 -0.215 0.309 126 V C -2.563 173.511 176.094 -0.034 0.000 1.052 126 V CA -3.748 58.293 62.300 -0.431 0.000 0.908 126 V CB 2.784 33.995 31.823 -1.020 0.000 1.001 126 V HN 0.643 8.747 8.190 0.034 0.106 0.431 127 F N 3.955 123.717 119.950 -0.313 0.000 2.547 127 F HA 0.894 5.578 4.527 -0.081 -0.207 0.316 127 F C -1.399 174.321 175.800 -0.132 0.000 1.121 127 F CA -3.875 54.039 58.000 -0.143 0.000 0.911 127 F CB 2.606 41.565 39.000 -0.069 0.000 1.179 127 F HN 0.759 8.533 8.300 -0.679 0.118 0.443 128 D N 2.710 123.123 120.400 0.022 0.000 2.349 128 D HA -0.198 4.527 4.640 -0.069 -0.127 0.266 128 D C -0.260 176.056 176.300 0.028 0.000 1.293 128 D CA 1.584 55.576 54.000 -0.013 0.000 0.926 128 D CB 0.125 40.931 40.800 0.011 0.000 1.090 128 D HN 0.108 8.522 8.370 0.072 0.000 0.502 129 D N 7.048 127.431 120.400 -0.028 0.000 2.424 129 D HA 0.137 4.824 4.640 0.078 0.000 0.428 129 D C -0.834 175.476 176.300 0.016 0.000 1.148 129 D CA 0.433 54.444 54.000 0.019 0.000 0.986 129 D CB 2.672 43.488 40.800 0.026 0.000 1.461 129 D HN 0.463 8.784 8.370 -0.081 0.000 0.447 130 G N 0.040 108.845 108.800 0.008 0.000 2.667 130 G HA2 0.502 4.517 3.960 0.092 0.000 0.310 130 G HA3 0.502 4.515 3.960 0.090 0.000 0.310 130 G C -2.639 172.292 174.900 0.050 0.000 1.259 130 G CA -1.858 43.280 45.100 0.063 0.000 1.019 130 G HN 0.093 8.258 8.290 -0.016 0.115 0.496 131 P HA 0.096 4.530 4.420 0.023 0.000 0.275 131 P C -0.971 176.333 177.300 0.006 0.000 1.228 131 P CA -0.479 62.634 63.100 0.022 0.000 0.786 131 P CB 1.135 32.841 31.700 0.011 0.000 0.927 132 R N 2.114 122.616 120.500 0.003 0.000 2.756 132 R HA -0.018 4.326 4.340 0.007 0.000 0.264 132 R C -0.958 175.329 176.300 -0.020 0.000 1.026 132 R CA -0.386 55.714 56.100 -0.001 0.000 1.121 132 R CB -1.264 29.037 30.300 0.003 0.000 0.999 132 R HN 0.090 8.364 8.270 0.006 0.000 0.449 133 P HA 0.035 4.460 4.420 0.009 0.000 0.217 133 P C -0.270 177.042 177.300 0.020 0.000 1.154 133 P CA 1.378 64.479 63.100 0.003 0.000 0.841 133 P CB -0.085 31.618 31.700 0.005 0.000 0.790 134 T N 0.293 114.852 114.554 0.009 0.000 4.219 134 T HA -0.013 4.410 4.350 0.121 0.000 0.263 134 T C 0.208 174.955 174.700 0.080 0.000 1.217 134 T CA -0.217 61.925 62.100 0.069 0.000 1.145 134 T CB -2.083 66.816 68.868 0.052 0.000 1.298 134 T HN -0.309 7.907 8.240 -0.039 0.000 0.999 135 G N 1.030 109.869 108.800 0.065 0.000 3.233 135 G HA2 0.090 4.066 3.960 0.059 0.000 0.234 135 G HA3 0.090 4.127 3.960 0.029 -0.060 0.234 135 G C -1.383 173.526 174.900 0.014 0.000 1.137 135 G CA -0.528 44.600 45.100 0.045 0.000 0.763 135 G HN 0.107 8.362 8.290 0.056 0.069 0.549 136 K N 0.537 120.952 120.400 0.024 0.000 2.168 136 K HA 0.097 4.435 4.320 -0.156 -0.112 0.258 136 K C -1.353 175.150 176.600 -0.162 0.000 1.010 136 K CA -0.478 55.748 56.287 -0.103 0.000 0.929 136 K CB 1.198 33.630 32.500 -0.114 0.000 0.998 136 K HN -0.682 7.577 8.250 0.102 0.052 0.479 137 R N 2.927 123.127 120.500 -0.500 0.000 2.487 137 R HA 0.533 4.807 4.340 -0.413 -0.182 0.288 137 R C -0.844 174.851 176.300 -1.007 0.000 1.394 137 R CA -1.079 54.563 56.100 -0.763 0.000 1.155 137 R CB 1.909 31.519 30.300 -1.149 0.000 1.156 137 R HN 0.618 8.414 8.270 -0.591 0.119 0.553 138 Y N 6.715 126.529 120.300 -0.809 0.000 2.497 138 Y HA 0.025 4.320 4.550 -0.678 -0.152 0.334 138 Y C -0.281 174.927 175.900 -1.153 0.000 1.199 138 Y CA 1.758 59.274 58.100 -0.975 0.000 1.425 138 Y CB 1.218 38.834 38.460 -1.407 0.000 1.291 138 Y HN 0.983 8.974 8.280 -0.305 0.106 0.562 139 C N 1.914 120.791 119.300 -0.706 0.000 2.686 139 C HA 0.645 4.831 4.460 -0.753 -0.177 0.318 139 C C -2.270 172.521 174.990 -0.331 0.000 1.160 139 C CA -1.897 56.772 59.018 -0.583 0.000 1.396 139 C CB 3.196 30.694 27.740 -0.403 0.000 1.924 139 C HN 0.971 8.874 8.230 -0.546 0.000 0.471 140 M N 5.123 124.592 119.600 -0.218 0.000 2.457 140 M HA 0.440 5.015 4.480 -0.023 -0.109 0.300 140 M C -2.369 173.921 176.300 -0.017 0.000 1.141 140 M CA -0.826 54.441 55.300 -0.055 0.000 0.901 140 M CB 3.228 35.841 32.600 0.021 0.000 1.687 140 M HN 0.551 8.695 8.290 -0.243 0.000 0.449 141 N N 2.699 121.429 118.700 0.051 0.000 2.675 141 N HA 0.251 5.009 4.740 0.029 0.000 0.254 141 N C -1.585 173.976 175.510 0.086 0.000 1.224 141 N CA 0.016 53.105 53.050 0.065 0.000 0.777 141 N CB 1.282 39.822 38.487 0.088 0.000 1.256 141 N HN 0.529 8.820 8.380 0.098 0.147 0.531 142 S N 0.899 116.618 115.700 0.032 0.000 2.688 142 S HA 0.203 4.661 4.470 -0.019 0.000 0.275 142 S C 0.436 175.031 174.600 -0.008 0.000 1.175 142 S CA -1.360 56.847 58.200 0.012 0.000 0.818 142 S CB 2.497 65.726 63.200 0.047 0.000 1.157 142 S HN -0.355 7.958 8.310 0.006 0.000 0.482 143 A N 0.364 123.178 122.820 -0.010 0.000 2.216 143 A HA -0.058 4.262 4.320 -0.000 0.000 0.214 143 A C 0.457 178.034 177.584 -0.012 0.000 1.160 143 A CA 1.270 53.304 52.037 -0.005 0.000 0.725 143 A CB -0.917 18.082 19.000 -0.001 0.000 0.784 143 A HN 0.634 8.776 8.150 -0.013 0.000 0.472 144 A N -2.595 120.212 122.820 -0.021 0.000 2.024 144 A HA -0.163 4.155 4.320 -0.003 0.000 0.220 144 A C 0.474 178.011 177.584 -0.078 0.000 1.164 144 A CA 1.742 53.760 52.037 -0.032 0.000 0.643 144 A CB 0.284 19.264 19.000 -0.034 0.000 0.806 144 A HN -0.692 7.375 8.150 -0.014 0.074 0.451 145 L N -3.908 117.243 121.223 -0.119 0.000 2.930 145 L HA -0.108 4.027 4.340 -0.341 0.000 0.250 145 L C -0.707 176.052 176.870 -0.184 0.000 1.320 145 L CA -0.475 54.244 54.840 -0.203 0.000 1.163 145 L CB -2.423 39.531 42.059 -0.176 0.000 1.542 145 L HN -0.468 7.643 8.230 -0.089 0.066 0.428 146 K N 0.642 120.963 120.400 -0.131 0.000 2.219 146 K HA -0.071 4.161 4.320 -0.146 0.000 0.258 146 K C -0.762 175.678 176.600 -0.268 0.000 1.008 146 K CA 0.034 56.235 56.287 -0.144 0.000 0.928 146 K CB 1.478 33.963 32.500 -0.025 0.000 0.983 146 K HN -0.302 7.810 8.250 -0.081 0.089 0.484 147 F N -2.977 117.049 119.950 0.128 0.000 2.450 147 F HA 0.750 5.473 4.527 0.069 -0.155 0.328 147 F C 0.612 176.434 175.800 0.037 0.000 1.068 147 F CA -1.062 56.968 58.000 0.051 0.000 1.007 147 F CB 2.560 41.537 39.000 -0.038 0.000 1.251 147 F HN -0.059 8.301 8.300 0.101 0.000 0.492 148 I N -4.750 115.949 120.570 0.216 0.000 3.145 148 I HA 0.688 4.928 4.170 0.117 0.000 0.313 148 I C -2.273 173.903 176.117 0.098 0.000 1.122 148 I CA -3.993 57.381 61.300 0.124 0.000 0.987 148 I CB 2.033 40.078 38.000 0.074 0.000 1.236 148 I HN 0.824 9.183 8.210 0.249 0.000 0.453 149 P HA 0.037 4.475 4.420 0.030 0.000 0.267 149 P C 0.065 177.384 177.300 0.033 0.000 1.201 149 P CA -0.097 63.025 63.100 0.036 0.000 0.775 149 P CB 1.101 32.816 31.700 0.026 0.000 0.854 150 R N -1.283 119.231 120.500 0.022 0.000 2.140 150 R HA -0.386 3.967 4.340 0.021 0.000 0.250 150 R C -0.220 176.089 176.300 0.015 0.000 1.150 150 R CA 2.667 58.778 56.100 0.017 0.000 0.966 150 R CB -0.099 30.206 30.300 0.008 0.000 0.869 150 R HN 0.535 8.816 8.270 0.018 0.000 0.445 151 D N -8.965 111.441 120.400 0.010 0.000 2.714 151 D HA 0.043 4.688 4.640 0.008 0.000 0.136 151 D C -0.172 176.131 176.300 0.005 0.000 1.483 151 D CA 0.470 54.473 54.000 0.005 0.000 1.530 151 D CB 0.512 41.308 40.800 -0.006 0.000 1.795 151 D HN -0.464 7.909 8.370 0.010 0.003 0.226 152 Q N -2.316 117.484 119.800 0.001 0.000 1.988 152 Q HA 0.158 4.645 4.340 0.004 -0.145 0.199 152 Q C 0.393 176.393 176.000 0.001 0.000 0.767 152 Q CA -0.458 55.346 55.803 0.001 0.000 0.966 152 Q CB 1.945 30.681 28.738 -0.004 0.000 1.219 152 Q HN -0.160 8.110 8.270 -0.001 0.000 0.432 153 I N -3.091 117.480 120.570 0.002 0.000 2.800 153 I HA -0.274 3.896 4.170 -0.001 0.000 0.266 153 I C -0.307 175.812 176.117 0.004 0.000 1.249 153 I CA 1.138 62.440 61.300 0.002 0.000 1.458 153 I CB -0.053 37.949 38.000 0.003 0.000 1.093 153 I HN -0.450 7.988 8.210 0.002 -0.227 0.466 154 G N 0.000 108.804 108.800 0.007 0.000 5.446 154 G HA2 0.000 nan 3.960 nan 0.000 0.244 154 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 154 G CA 0.000 45.105 45.100 0.008 0.000 0.502 154 G HN 0.000 8.219 8.290 0.008 0.076 0.925