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 2nmb_4_A DATA FIRST_RESID 64 DATA SEQUENCE SKPHQWQADE EAVRSATCSF SVKYLGCVEV FESRGMQVCE EALKVLRQSR DATA SEQUENCE RRPVRGLLHV SGDGLRVVDD ETKGLIVDQT IEKVSFCAPD RNHERGFSYI DATA SEQUENCE CRDGTTRRWM CHGFLACKDS GERLSHAVGC AFAVCLERKQ RRTRAAA 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 64 S HA 0.000 4.568 4.470 0.164 0.000 0.327 64 S C 0.000 174.558 174.600 -0.071 0.000 1.055 64 S CA 0.000 58.224 58.200 0.041 0.000 1.107 64 S CB 0.000 63.225 63.200 0.043 0.000 0.593 65 K N 4.097 124.473 120.400 -0.041 0.000 2.664 65 K HA 0.307 4.566 4.320 -0.102 0.000 0.234 65 K C -1.978 174.690 176.600 0.113 0.000 0.980 65 K CA -1.867 54.354 56.287 -0.110 0.000 0.996 65 K CB 1.178 33.351 32.500 -0.545 0.000 1.190 65 K HN -0.086 8.269 8.250 0.174 0.000 0.479 66 P HA -0.117 4.400 4.420 0.162 0.000 0.234 66 P C -1.401 176.029 177.300 0.217 0.000 1.167 66 P CA 0.473 63.660 63.100 0.145 0.000 0.763 66 P CB 0.412 32.161 31.700 0.082 0.000 0.835 67 H N -2.202 116.905 119.070 0.062 0.000 2.492 67 H HA 0.078 4.835 4.556 0.073 -0.157 0.345 67 H C 0.749 176.147 175.328 0.117 0.000 1.136 67 H CA -1.116 54.972 56.048 0.066 0.000 1.202 67 H CB 1.350 31.127 29.762 0.025 0.000 1.524 67 H HN -0.599 7.721 8.280 0.197 0.078 0.506 68 Q N 4.503 124.265 119.800 -0.063 0.000 2.171 68 Q HA -0.499 3.809 4.340 -0.052 0.000 0.177 68 Q C 1.640 177.803 176.000 0.271 0.000 2.915 68 Q CA 3.687 59.508 55.803 0.031 0.000 0.195 68 Q CB -1.342 27.424 28.738 0.045 0.000 0.201 68 Q HN 0.838 8.999 8.270 -0.182 0.000 0.378 69 W N 0.260 121.606 121.300 0.077 0.000 2.318 69 W HA -0.364 4.379 4.660 0.138 0.000 0.313 69 W C 1.997 178.562 176.519 0.077 0.000 1.221 69 W CA 3.891 61.294 57.345 0.096 0.000 1.266 69 W CB -0.490 29.016 29.460 0.077 0.000 1.150 69 W HN 0.519 8.881 8.180 0.413 0.066 0.496 70 Q N -3.239 116.746 119.800 0.308 0.000 2.173 70 Q HA -0.390 4.186 4.340 0.168 -0.135 0.208 70 Q C 1.424 177.497 176.000 0.121 0.000 0.989 70 Q CA 2.634 58.547 55.803 0.184 0.000 0.872 70 Q CB -1.006 27.832 28.738 0.168 0.000 0.909 70 Q HN -0.137 8.336 8.270 0.339 0.000 0.420 71 A N -0.378 122.513 122.820 0.119 0.000 1.850 71 A HA -0.106 4.248 4.320 0.056 0.000 0.212 71 A C 2.032 179.651 177.584 0.059 0.000 1.208 71 A CA 1.986 54.065 52.037 0.071 0.000 0.609 71 A CB 0.012 19.042 19.000 0.049 0.000 0.860 71 A HN -0.469 7.642 8.150 0.147 0.128 0.448 72 D N -0.266 120.188 120.400 0.091 0.000 2.239 72 D HA -0.397 4.265 4.640 0.038 0.000 0.202 72 D C 2.290 178.616 176.300 0.043 0.000 0.993 72 D CA 3.994 58.048 54.000 0.090 0.000 0.874 72 D CB -0.518 40.440 40.800 0.262 0.000 0.922 72 D HN -0.072 8.378 8.370 0.133 0.000 0.464 73 E N -1.478 118.731 120.200 0.015 0.000 2.097 73 E HA -0.434 3.869 4.350 -0.078 0.000 0.196 73 E C 1.425 178.015 176.600 -0.017 0.000 1.000 73 E CA 2.870 59.250 56.400 -0.032 0.000 0.804 73 E CB 0.021 29.706 29.700 -0.025 0.000 0.740 73 E HN -0.114 8.239 8.360 0.047 0.035 0.454 74 E N -2.526 117.674 120.200 0.001 0.000 2.447 74 E HA -0.162 4.182 4.350 -0.011 0.000 0.195 74 E C 1.496 178.091 176.600 -0.008 0.000 1.028 74 E CA 1.069 57.467 56.400 -0.004 0.000 0.876 74 E CB 0.002 29.704 29.700 0.003 0.000 0.885 74 E HN 0.078 8.328 8.360 0.014 0.118 0.500 75 A N 1.388 124.205 122.820 -0.005 0.000 1.902 75 A HA -0.272 4.036 4.320 -0.020 0.000 0.217 75 A C 2.066 179.638 177.584 -0.021 0.000 1.181 75 A CA 3.346 55.373 52.037 -0.017 0.000 0.623 75 A CB -0.790 18.192 19.000 -0.030 0.000 0.818 75 A HN -0.169 7.803 8.150 0.005 0.181 0.443 76 V N -2.154 117.753 119.914 -0.012 0.000 2.307 76 V HA -0.431 3.673 4.120 -0.026 0.000 0.245 76 V C 2.725 178.800 176.094 -0.032 0.000 1.045 76 V CA 3.444 65.732 62.300 -0.021 0.000 1.024 76 V CB -0.713 31.102 31.823 -0.013 0.000 0.651 76 V HN -0.497 7.685 8.190 -0.002 0.007 0.449 77 R N -0.666 119.818 120.500 -0.026 0.000 2.094 77 R HA -0.339 3.983 4.340 -0.029 0.000 0.239 77 R C 2.115 178.399 176.300 -0.026 0.000 1.137 77 R CA 3.222 59.306 56.100 -0.026 0.000 0.943 77 R CB -0.491 29.797 30.300 -0.021 0.000 0.850 77 R HN -0.513 7.744 8.270 -0.022 0.000 0.433 78 S N -3.048 112.639 115.700 -0.023 0.000 2.603 78 S HA -0.045 4.413 4.470 -0.021 0.000 0.220 78 S C -1.011 173.574 174.600 -0.026 0.000 0.967 78 S CA 0.430 58.617 58.200 -0.022 0.000 0.920 78 S CB 0.675 63.865 63.200 -0.017 0.000 0.773 78 S HN -0.178 8.010 8.310 -0.020 0.110 0.529 79 A N 0.773 123.574 122.820 -0.032 0.000 2.026 79 A HA -0.316 4.030 4.320 -0.044 -0.052 0.259 79 A C -0.926 176.642 177.584 -0.027 0.000 1.374 79 A CA 0.942 52.957 52.037 -0.037 0.000 0.717 79 A CB -1.702 17.274 19.000 -0.041 0.000 1.187 79 A HN -0.256 7.635 8.150 -0.033 0.239 0.296 80 T N 0.084 114.621 114.554 -0.028 0.000 5.129 80 T HA 0.013 4.359 4.350 -0.005 0.000 0.292 80 T C -1.164 173.498 174.700 -0.063 0.000 0.917 80 T CA 0.528 62.612 62.100 -0.027 0.000 0.783 80 T CB 0.265 69.118 68.868 -0.025 0.000 0.720 80 T HN 0.182 8.330 8.240 -0.033 0.073 0.340 81 C N 1.867 121.122 119.300 -0.075 0.000 2.401 81 C HA 0.146 4.480 4.460 -0.211 0.000 0.356 81 C C -2.119 172.720 174.990 -0.252 0.000 1.192 81 C CA -1.634 57.290 59.018 -0.156 0.000 2.028 81 C CB 2.390 30.105 27.740 -0.042 0.000 2.344 81 C HN 0.201 8.322 8.230 -0.045 0.081 0.525 82 S N 1.000 116.377 115.700 -0.537 0.000 2.558 82 S HA 0.491 4.975 4.470 -0.287 -0.186 0.277 82 S C -1.313 172.780 174.600 -0.846 0.000 1.143 82 S CA -0.436 57.445 58.200 -0.531 0.000 0.865 82 S CB 2.991 65.841 63.200 -0.583 0.000 1.102 82 S HN 0.266 8.072 8.310 -0.840 0.000 0.454 83 F N -0.143 119.800 119.950 -0.012 0.000 2.623 83 F HA 0.146 4.697 4.527 0.040 0.000 0.323 83 F C -0.847 175.004 175.800 0.085 0.000 1.158 83 F CA -0.396 57.636 58.000 0.055 0.000 1.030 83 F CB 3.578 42.643 39.000 0.107 0.000 1.280 83 F HN 0.134 8.437 8.300 0.006 0.000 0.474 84 S N 2.205 118.054 115.700 0.249 0.000 2.560 84 S HA 0.073 4.772 4.470 0.149 -0.139 0.276 84 S C -0.388 174.353 174.600 0.235 0.000 1.350 84 S CA 1.624 59.938 58.200 0.189 0.000 1.024 84 S CB 0.475 63.761 63.200 0.143 0.000 0.864 84 S HN 0.228 8.685 8.310 0.245 0.000 0.536 85 V N 0.996 121.039 119.914 0.215 0.000 3.279 85 V HA 0.034 4.378 4.120 0.188 -0.112 0.281 85 V C -2.900 173.320 176.094 0.209 0.000 1.601 85 V CA -0.288 62.157 62.300 0.241 0.000 1.044 85 V CB 4.093 36.157 31.823 0.402 0.000 1.205 85 V HN 0.083 8.382 8.190 0.181 0.000 0.464 86 K N 4.110 124.606 120.400 0.160 0.000 2.598 86 K HA 0.395 5.006 4.320 0.138 -0.208 0.226 86 K C -0.619 176.074 176.600 0.154 0.000 1.156 86 K CA -2.045 54.316 56.287 0.124 0.000 1.122 86 K CB -0.725 31.801 32.500 0.043 0.000 1.739 86 K HN -0.153 8.169 8.250 0.119 0.000 0.472 87 Y N 2.565 122.950 120.300 0.142 0.000 2.632 87 Y HA -0.288 4.423 4.550 0.267 0.000 0.329 87 Y C -0.399 175.556 175.900 0.091 0.000 1.174 87 Y CA 2.212 60.410 58.100 0.164 0.000 1.469 87 Y CB 0.224 38.758 38.460 0.123 0.000 1.242 87 Y HN -0.256 8.216 8.280 0.402 0.050 0.540 88 L N 5.386 126.665 121.223 0.094 0.000 2.179 88 L HA -0.124 4.396 4.340 0.075 -0.135 0.208 88 L C -0.050 176.904 176.870 0.140 0.000 1.096 88 L CA 0.656 55.543 54.840 0.078 0.000 0.779 88 L CB 0.524 42.581 42.059 -0.004 0.000 0.922 88 L HN -0.107 8.073 8.230 -0.083 0.000 0.443 89 G N -5.117 103.842 108.800 0.265 0.000 2.318 89 G HA2 -0.243 3.906 3.960 0.315 0.000 0.367 89 G HA3 -0.243 3.794 3.960 0.129 0.000 0.367 89 G C -3.123 171.862 174.900 0.142 0.000 1.260 89 G CA -0.850 44.391 45.100 0.235 0.000 1.055 89 G HN -0.713 7.768 8.290 0.319 0.000 0.484 90 C N 0.245 119.551 119.300 0.010 0.000 2.391 90 C HA 0.528 5.028 4.460 -0.186 -0.151 0.339 90 C C -1.452 173.484 174.990 -0.089 0.000 1.205 90 C CA -1.162 57.766 59.018 -0.151 0.000 1.937 90 C CB 3.063 30.608 27.740 -0.325 0.000 2.341 90 C HN 0.160 8.398 8.230 0.013 0.000 0.516 91 V N 1.274 121.133 119.914 -0.091 0.000 3.155 91 V HA 0.268 4.374 4.120 -0.024 0.000 0.313 91 V C -1.991 174.090 176.094 -0.022 0.000 1.162 91 V CA -2.583 59.697 62.300 -0.033 0.000 1.048 91 V CB 4.432 36.253 31.823 -0.003 0.000 1.092 91 V HN 0.114 8.116 8.190 -0.131 0.110 0.447 92 E N 1.766 121.973 120.200 0.012 0.000 2.266 92 E HA 0.164 4.522 4.350 0.014 0.000 0.277 92 E C -0.876 175.769 176.600 0.075 0.000 1.018 92 E CA -0.602 55.818 56.400 0.033 0.000 0.840 92 E CB 0.672 30.399 29.700 0.045 0.000 1.082 92 E HN 0.101 8.472 8.360 0.017 0.000 0.395 93 V N -3.427 116.543 119.914 0.093 0.000 3.230 93 V HA 0.429 4.667 4.120 0.196 0.000 0.302 93 V C -1.962 174.219 176.094 0.144 0.000 1.421 93 V CA -2.210 60.188 62.300 0.164 0.000 1.065 93 V CB 3.378 35.300 31.823 0.166 0.000 1.097 93 V HN 0.689 8.834 8.190 0.056 0.079 0.460 94 F N 0.143 120.139 119.950 0.076 0.000 2.817 94 F HA 0.236 4.635 4.527 -0.214 0.000 0.319 94 F C -1.394 174.299 175.800 -0.178 0.000 1.136 94 F CA -0.000 57.913 58.000 -0.144 0.000 1.177 94 F CB 1.687 40.565 39.000 -0.203 0.000 1.088 94 F HN 0.216 8.690 8.300 0.290 0.000 0.520 95 E N -1.289 119.078 120.200 0.279 0.000 2.334 95 E HA 0.223 4.755 4.350 0.303 0.000 0.280 95 E C -1.133 175.681 176.600 0.358 0.000 0.899 95 E CA -0.059 56.523 56.400 0.302 0.000 0.813 95 E CB 2.318 32.121 29.700 0.172 0.000 1.318 95 E HN -0.522 8.031 8.360 0.321 0.000 0.399 96 S N 1.167 117.114 115.700 0.412 0.000 2.561 96 S HA 0.066 4.645 4.470 0.182 0.000 0.245 96 S C -0.109 174.573 174.600 0.137 0.000 1.001 96 S CA 0.170 58.490 58.200 0.200 0.000 1.002 96 S CB 0.221 63.440 63.200 0.031 0.000 0.805 96 S HN 0.377 9.024 8.310 0.561 0.000 0.458 97 R N 0.049 120.647 120.500 0.163 0.000 2.637 97 R HA 0.161 4.571 4.340 0.116 0.000 0.446 97 R C -1.101 175.269 176.300 0.117 0.000 1.024 97 R CA -0.647 55.531 56.100 0.130 0.000 1.080 97 R CB 0.557 30.936 30.300 0.132 0.000 1.421 97 R HN -0.286 8.011 8.270 0.194 0.089 0.593 98 G N -0.547 108.325 108.800 0.119 0.000 2.805 98 G HA2 0.296 4.309 3.960 0.088 0.000 0.283 98 G HA3 0.296 4.315 3.960 0.098 0.000 0.283 98 G C 0.063 175.023 174.900 0.100 0.000 1.508 98 G CA -0.696 44.465 45.100 0.101 0.000 1.042 98 G HN -0.243 8.127 8.290 0.132 0.000 0.543 99 M N 5.914 125.568 119.600 0.090 0.000 2.255 99 M HA -0.456 4.087 4.480 0.106 0.000 0.259 99 M C 0.674 177.025 176.300 0.086 0.000 1.071 99 M CA 2.545 57.900 55.300 0.090 0.000 1.074 99 M CB -0.114 32.530 32.600 0.074 0.000 1.384 99 M HN 0.579 8.918 8.290 0.082 0.000 0.415 100 Q N -2.508 117.337 119.800 0.075 0.000 2.245 100 Q HA -0.199 4.178 4.340 0.062 0.000 0.201 100 Q C 2.342 178.385 176.000 0.072 0.000 0.955 100 Q CA 3.070 58.912 55.803 0.066 0.000 0.870 100 Q CB -0.347 28.424 28.738 0.055 0.000 0.945 100 Q HN 0.392 8.662 8.270 0.073 0.044 0.461 101 V N 1.282 121.249 119.914 0.088 0.000 2.427 101 V HA -0.369 3.981 4.120 0.086 -0.179 0.248 101 V C 1.648 177.803 176.094 0.101 0.000 1.051 101 V CA 3.716 66.075 62.300 0.098 0.000 1.048 101 V CB -0.675 31.221 31.823 0.122 0.000 0.666 101 V HN 0.458 8.532 8.190 0.093 0.172 0.456 102 C N 0.030 119.400 119.300 0.116 0.000 2.476 102 C HA -0.238 4.303 4.460 0.135 0.000 0.278 102 C C 1.996 177.042 174.990 0.093 0.000 1.274 102 C CA 4.219 63.315 59.018 0.130 0.000 1.713 102 C CB -1.122 26.723 27.740 0.176 0.000 2.039 102 C HN -0.521 7.780 8.230 0.119 0.000 0.484 103 E N -0.058 120.191 120.200 0.081 0.000 2.130 103 E HA -0.399 3.977 4.350 0.043 0.000 0.196 103 E C 2.135 178.752 176.600 0.027 0.000 0.998 103 E CA 3.263 59.694 56.400 0.051 0.000 0.806 103 E CB -0.161 29.571 29.700 0.053 0.000 0.738 103 E HN -0.429 7.985 8.360 0.091 0.000 0.459 104 E N -2.687 117.535 120.200 0.038 0.000 2.102 104 E HA -0.112 4.245 4.350 0.010 0.000 0.190 104 E C 2.096 178.710 176.600 0.024 0.000 0.971 104 E CA 2.065 58.480 56.400 0.025 0.000 0.821 104 E CB -0.121 29.600 29.700 0.034 0.000 0.777 104 E HN -0.433 7.945 8.360 0.053 0.014 0.460 105 A N 1.568 124.415 122.820 0.044 0.000 1.903 105 A HA -0.363 3.983 4.320 0.042 0.000 0.219 105 A C 1.893 179.489 177.584 0.019 0.000 1.191 105 A CA 3.258 55.322 52.037 0.045 0.000 0.638 105 A CB -0.610 18.434 19.000 0.073 0.000 0.823 105 A HN 0.558 8.555 8.150 0.060 0.189 0.451 106 L N -2.141 119.088 121.223 0.010 0.000 2.013 106 L HA -0.423 3.899 4.340 -0.031 0.000 0.212 106 L C 1.653 178.494 176.870 -0.048 0.000 1.073 106 L CA 3.309 58.130 54.840 -0.032 0.000 0.753 106 L CB -0.137 41.883 42.059 -0.065 0.000 0.890 106 L HN 0.077 8.323 8.230 0.027 0.000 0.432 107 K N -1.842 118.533 120.400 -0.042 0.000 2.057 107 K HA -0.354 3.926 4.320 -0.067 0.000 0.207 107 K C 2.114 178.696 176.600 -0.030 0.000 1.049 107 K CA 2.947 59.206 56.287 -0.047 0.000 0.931 107 K CB -0.552 31.923 32.500 -0.041 0.000 0.714 107 K HN -0.731 7.414 8.250 -0.030 0.087 0.440 108 V N 0.598 120.504 119.914 -0.012 0.000 2.490 108 V HA -0.389 3.729 4.120 -0.004 0.000 0.250 108 V C 2.425 178.515 176.094 -0.006 0.000 1.061 108 V CA 4.016 66.315 62.300 -0.003 0.000 1.064 108 V CB -0.532 31.299 31.823 0.013 0.000 0.670 108 V HN -0.167 7.917 8.190 -0.006 0.102 0.461 109 L N -3.321 117.894 121.223 -0.012 0.000 2.275 109 L HA -0.148 4.190 4.340 -0.003 0.000 0.215 109 L C 0.881 177.741 176.870 -0.018 0.000 1.119 109 L CA 1.854 56.687 54.840 -0.012 0.000 0.790 109 L CB -1.530 40.518 42.059 -0.019 0.000 0.919 109 L HN -0.238 7.845 8.230 -0.016 0.138 0.443 110 R N -3.238 117.245 120.500 -0.028 0.000 2.064 110 R HA -0.183 4.141 4.340 -0.027 0.000 0.221 110 R C 1.879 178.166 176.300 -0.022 0.000 1.136 110 R CA 1.998 58.079 56.100 -0.031 0.000 0.980 110 R CB 0.649 30.920 30.300 -0.048 0.000 0.876 110 R HN -0.358 7.727 8.270 -0.032 0.166 0.437 111 Q N -2.564 117.224 119.800 -0.020 0.000 2.291 111 Q HA -0.145 4.186 4.340 -0.015 0.000 0.205 111 Q C 0.667 176.663 176.000 -0.007 0.000 0.970 111 Q CA 1.439 57.234 55.803 -0.014 0.000 0.876 111 Q CB 0.187 28.918 28.738 -0.013 0.000 0.935 111 Q HN -0.535 7.721 8.270 -0.023 0.000 0.455 112 S N 0.310 116.008 115.700 -0.004 0.000 2.634 112 S HA 0.040 4.511 4.470 0.003 0.000 0.261 112 S C 0.360 174.961 174.600 0.002 0.000 1.271 112 S CA -1.187 57.014 58.200 0.001 0.000 0.985 112 S CB 1.499 64.702 63.200 0.004 0.000 0.968 112 S HN -0.231 8.040 8.310 -0.007 0.034 0.568 113 R N -2.869 117.634 120.500 0.005 0.000 2.200 113 R HA -0.262 4.081 4.340 0.004 0.000 0.234 113 R C 0.642 176.947 176.300 0.008 0.000 1.127 113 R CA 1.239 57.342 56.100 0.006 0.000 0.989 113 R CB -0.705 29.599 30.300 0.007 0.000 0.869 113 R HN 0.383 8.657 8.270 0.006 0.000 0.459 114 R N -0.371 120.134 120.500 0.008 0.000 2.802 114 R HA -0.299 4.051 4.340 0.018 0.000 0.264 114 R C 0.171 176.480 176.300 0.015 0.000 0.996 114 R CA 1.330 57.439 56.100 0.014 0.000 1.123 114 R CB 0.023 30.331 30.300 0.013 0.000 0.996 114 R HN -0.823 7.407 8.270 0.007 0.045 0.444 115 R N -2.441 118.074 120.500 0.025 0.000 2.680 115 R HA 0.464 4.813 4.340 0.014 0.000 0.269 115 R C -2.873 173.453 176.300 0.043 0.000 1.026 115 R CA -2.682 53.433 56.100 0.025 0.000 0.889 115 R CB 0.893 31.206 30.300 0.022 0.000 1.241 115 R HN -0.411 7.880 8.270 0.035 0.000 0.463 116 P HA 0.006 4.495 4.420 0.071 -0.026 0.271 116 P C -1.959 175.390 177.300 0.081 0.000 1.233 116 P CA -0.516 62.619 63.100 0.058 0.000 0.789 116 P CB 0.582 32.302 31.700 0.032 0.000 0.951 117 V N -0.157 119.828 119.914 0.117 0.000 2.447 117 V HA 0.133 4.302 4.120 0.082 0.000 0.292 117 V C -1.398 174.764 176.094 0.112 0.000 1.021 117 V CA -1.558 60.810 62.300 0.113 0.000 0.850 117 V CB 1.938 33.842 31.823 0.134 0.000 1.005 117 V HN 0.148 8.323 8.190 0.142 0.100 0.426 118 R N 9.945 130.493 120.500 0.080 0.000 3.641 118 R HA 0.021 4.412 4.340 0.085 0.000 0.189 118 R C -0.787 175.560 176.300 0.077 0.000 1.706 118 R CA 0.022 56.167 56.100 0.075 0.000 1.311 118 R CB -1.352 28.980 30.300 0.054 0.000 1.330 118 R HN 0.495 8.805 8.270 0.066 0.000 0.727 119 G N 0.864 109.723 108.800 0.099 0.000 3.243 119 G HA2 0.574 4.578 3.960 0.073 0.000 0.248 119 G HA3 0.574 4.854 3.960 0.085 -0.269 0.248 119 G C -3.198 171.764 174.900 0.104 0.000 1.267 119 G CA -1.227 43.926 45.100 0.090 0.000 0.906 119 G HN 0.111 8.435 8.290 0.124 0.040 0.592 120 L N -1.260 120.021 121.223 0.095 0.000 2.356 120 L HA 0.340 4.738 4.340 0.097 0.000 0.277 120 L C -2.138 174.788 176.870 0.094 0.000 0.996 120 L CA -1.254 53.632 54.840 0.076 0.000 0.822 120 L CB 3.603 45.661 42.059 -0.001 0.000 1.256 120 L HN -0.331 7.956 8.230 0.094 0.000 0.413 121 L N 6.156 127.456 121.223 0.128 0.000 2.342 121 L HA 0.190 4.595 4.340 0.109 0.000 0.285 121 L C -1.749 175.168 176.870 0.078 0.000 1.095 121 L CA -1.091 53.838 54.840 0.149 0.000 0.843 121 L CB 0.197 42.433 42.059 0.295 0.000 1.201 121 L HN 0.120 8.450 8.230 0.168 0.000 0.445 122 H N 9.879 128.959 119.070 0.017 0.000 3.157 122 H HA 0.037 4.577 4.556 -0.027 0.000 0.260 122 H C -1.336 173.981 175.328 -0.018 0.000 1.232 122 H CA 0.381 56.418 56.048 -0.017 0.000 1.488 122 H CB -0.550 29.186 29.762 -0.043 0.000 1.548 122 H HN 0.530 8.848 8.280 0.222 0.096 0.487 123 V N 7.358 127.299 119.914 0.046 0.000 2.318 123 V HA 0.135 4.256 4.120 0.001 0.000 0.271 123 V C -1.062 175.025 176.094 -0.011 0.000 1.030 123 V CA -1.101 61.215 62.300 0.028 0.000 0.844 123 V CB -0.474 31.406 31.823 0.094 0.000 1.015 123 V HN -0.352 7.825 8.190 -0.022 0.000 0.460 124 S N 5.740 121.418 115.700 -0.036 0.000 2.668 124 S HA 0.226 4.807 4.470 -0.035 -0.131 0.244 124 S C 0.643 175.195 174.600 -0.079 0.000 1.140 124 S CA -1.175 57.000 58.200 -0.042 0.000 1.134 124 S CB 0.398 63.586 63.200 -0.020 0.000 0.954 124 S HN 0.033 8.310 8.310 -0.055 0.000 0.490 125 G N 0.003 108.735 108.800 -0.114 0.000 2.416 125 G HA2 -0.436 3.438 3.960 -0.218 0.000 0.301 125 G HA3 -0.436 3.610 3.960 -0.106 -0.150 0.301 125 G C -1.315 173.490 174.900 -0.158 0.000 0.985 125 G CA 1.254 46.264 45.100 -0.151 0.000 0.934 125 G HN 0.495 8.662 8.290 -0.106 0.059 0.513 126 D N -3.461 116.835 120.400 -0.174 0.000 1.847 126 D HA 0.015 4.570 4.640 -0.143 0.000 0.433 126 D C -1.987 174.219 176.300 -0.157 0.000 1.046 126 D CA 0.673 54.588 54.000 -0.143 0.000 1.009 126 D CB 2.115 42.860 40.800 -0.092 0.000 1.834 126 D HN -0.459 7.776 8.370 -0.184 0.025 0.542 127 G N -1.158 107.552 108.800 -0.151 0.000 2.733 127 G HA2 0.331 4.367 3.960 -0.161 0.000 0.289 127 G HA3 0.331 4.225 3.960 -0.109 0.000 0.289 127 G C -1.892 172.931 174.900 -0.129 0.000 1.473 127 G CA 0.173 45.189 45.100 -0.140 0.000 1.123 127 G HN -0.795 7.414 8.290 -0.134 0.000 0.544 128 L N 4.616 125.745 121.223 -0.157 0.000 2.401 128 L HA 0.090 4.524 4.340 -0.060 -0.130 0.283 128 L C -0.308 176.520 176.870 -0.070 0.000 1.151 128 L CA -0.776 54.006 54.840 -0.096 0.000 0.942 128 L CB -1.363 40.630 42.059 -0.111 0.000 1.283 128 L HN 0.119 8.233 8.230 -0.192 0.000 0.442 129 R N 4.658 125.136 120.500 -0.036 0.000 2.278 129 R HA 0.200 4.659 4.340 -0.095 -0.176 0.322 129 R C -1.733 174.548 176.300 -0.031 0.000 1.058 129 R CA -1.557 54.509 56.100 -0.056 0.000 0.991 129 R CB 0.646 30.903 30.300 -0.073 0.000 1.140 129 R HN -0.180 8.094 8.270 0.006 0.000 0.518 130 V N 7.664 127.485 119.914 -0.154 0.000 2.353 130 V HA 0.117 4.349 4.120 -0.044 -0.139 0.264 130 V C -1.662 174.369 176.094 -0.106 0.000 1.049 130 V CA -1.532 60.658 62.300 -0.183 0.000 0.896 130 V CB 0.688 32.146 31.823 -0.610 0.000 1.025 130 V HN 0.412 8.465 8.190 -0.227 0.000 0.475 131 V N 9.646 129.564 119.914 0.008 0.000 2.997 131 V HA 0.129 4.238 4.120 -0.018 0.000 0.311 131 V C -1.153 174.960 176.094 0.033 0.000 1.066 131 V CA -1.382 60.927 62.300 0.016 0.000 1.039 131 V CB 1.495 33.349 31.823 0.051 0.000 1.081 131 V HN 0.053 8.290 8.190 0.078 0.000 0.467 132 D N 0.374 120.790 120.400 0.027 0.000 2.192 132 D HA 0.072 4.744 4.640 0.053 0.000 0.246 132 D C -0.767 175.556 176.300 0.038 0.000 1.042 132 D CA -1.255 52.768 54.000 0.038 0.000 0.847 132 D CB 2.903 43.721 40.800 0.030 0.000 1.186 132 D HN 0.019 8.397 8.370 0.014 0.000 0.461 133 D N 5.136 125.562 120.400 0.044 0.000 2.363 133 D HA -0.100 4.563 4.640 0.038 0.000 0.226 133 D C 0.105 176.422 176.300 0.030 0.000 1.020 133 D CA 1.002 55.025 54.000 0.038 0.000 0.892 133 D CB 0.502 41.328 40.800 0.042 0.000 0.900 133 D HN -0.010 8.290 8.370 0.052 0.101 0.531 134 E N -3.009 117.207 120.200 0.027 0.000 2.391 134 E HA -0.044 4.318 4.350 0.020 0.000 0.206 134 E C -0.225 176.385 176.600 0.016 0.000 0.851 134 E CA 1.988 58.401 56.400 0.022 0.000 1.059 134 E CB 0.648 30.362 29.700 0.023 0.000 1.065 134 E HN -0.842 7.799 8.360 0.030 -0.263 0.512 135 T N -6.098 108.465 114.554 0.016 0.000 2.955 135 T HA 0.014 4.368 4.350 0.008 0.000 0.251 135 T C 0.228 174.931 174.700 0.006 0.000 1.002 135 T CA -0.512 61.594 62.100 0.010 0.000 0.970 135 T CB 0.705 69.579 68.868 0.009 0.000 1.091 135 T HN -0.660 7.721 8.240 0.020 -0.129 0.495 136 K N -1.449 118.956 120.400 0.009 0.000 3.274 136 K HA -0.407 4.041 4.320 0.011 -0.122 0.300 136 K C -0.991 175.603 176.600 -0.009 0.000 1.230 136 K CA 1.168 57.457 56.287 0.004 0.000 0.884 136 K CB -2.241 30.259 32.500 0.001 0.000 1.242 136 K HN -0.056 8.094 8.250 0.015 0.109 0.467 137 G N -1.641 107.154 108.800 -0.008 0.000 2.325 137 G HA2 0.050 3.997 3.960 -0.022 0.000 0.298 137 G HA3 0.050 4.002 3.960 -0.013 0.000 0.298 137 G C -0.709 174.175 174.900 -0.027 0.000 1.134 137 G CA -0.961 44.129 45.100 -0.018 0.000 0.876 137 G HN -0.672 7.566 8.290 -0.001 0.051 0.452 138 L N 5.577 126.776 121.223 -0.040 0.000 2.559 138 L HA -0.234 4.069 4.340 -0.062 0.000 0.274 138 L C 0.634 177.471 176.870 -0.055 0.000 1.205 138 L CA 0.017 54.823 54.840 -0.056 0.000 0.907 138 L CB -0.215 41.805 42.059 -0.064 0.000 1.153 138 L HN 0.505 8.710 8.230 -0.041 0.000 0.490 139 I N 5.387 125.908 120.570 -0.083 0.000 3.030 139 I HA -0.120 4.025 4.170 -0.041 0.000 0.270 139 I C -0.373 175.710 176.117 -0.057 0.000 1.211 139 I CA 2.036 63.290 61.300 -0.077 0.000 1.479 139 I CB 0.638 38.564 38.000 -0.122 0.000 1.105 139 I HN 0.183 8.327 8.210 -0.110 0.000 0.447 140 V N -3.873 115.988 119.914 -0.089 0.000 2.570 140 V HA 0.112 4.256 4.120 0.040 0.000 0.271 140 V C -1.483 174.570 176.094 -0.067 0.000 1.005 140 V CA -1.605 60.672 62.300 -0.040 0.000 1.111 140 V CB 0.084 31.863 31.823 -0.073 0.000 1.259 140 V HN -0.531 7.584 8.190 -0.125 0.000 0.571 141 D N 1.811 122.178 120.400 -0.055 0.000 2.745 141 D HA -0.125 4.468 4.640 -0.078 0.000 0.229 141 D C -0.746 175.518 176.300 -0.061 0.000 1.088 141 D CA -0.002 53.960 54.000 -0.064 0.000 1.054 141 D CB -1.735 39.030 40.800 -0.058 0.000 1.132 141 D HN 0.355 8.700 8.370 -0.042 0.000 0.464 142 Q N -0.337 119.419 119.800 -0.073 0.000 2.451 142 Q HA 0.272 4.572 4.340 -0.066 0.000 0.281 142 Q C -1.637 174.307 176.000 -0.095 0.000 1.099 142 Q CA -1.241 54.517 55.803 -0.076 0.000 0.806 142 Q CB 3.974 32.668 28.738 -0.074 0.000 1.419 142 Q HN 0.092 8.239 8.270 -0.083 0.074 0.427 143 T N 1.583 116.084 114.554 -0.087 0.000 2.907 143 T HA 0.005 4.371 4.350 -0.101 -0.076 0.298 143 T C 0.721 175.354 174.700 -0.111 0.000 1.017 143 T CA 1.073 63.117 62.100 -0.092 0.000 1.118 143 T CB 0.493 69.321 68.868 -0.067 0.000 0.948 143 T HN 0.215 8.410 8.240 -0.076 0.000 0.531 144 I N 5.392 125.868 120.570 -0.157 0.000 2.361 144 I HA -0.442 3.580 4.170 -0.246 0.000 0.251 144 I C -0.043 176.064 176.117 -0.017 0.000 1.133 144 I CA 2.973 64.139 61.300 -0.223 0.000 1.413 144 I CB 0.419 38.133 38.000 -0.476 0.000 1.073 144 I HN 0.921 8.890 8.210 -0.162 0.145 0.424 145 E N -2.425 117.783 120.200 0.015 0.000 2.158 145 E HA -0.246 4.287 4.350 0.305 0.000 0.191 145 E C 0.196 176.852 176.600 0.093 0.000 0.982 145 E CA 2.054 58.536 56.400 0.137 0.000 0.823 145 E CB 0.200 29.942 29.700 0.071 0.000 0.766 145 E HN -0.358 7.951 8.360 -0.044 0.025 0.468 146 K N -3.364 117.031 120.400 -0.008 0.000 2.296 146 K HA -0.078 4.210 4.320 -0.052 0.000 0.200 146 K C 0.265 176.787 176.600 -0.130 0.000 1.048 146 K CA 1.362 57.612 56.287 -0.062 0.000 0.966 146 K CB 0.217 32.677 32.500 -0.068 0.000 0.754 146 K HN -0.753 7.346 8.250 -0.026 0.135 0.466 147 V N -2.130 117.707 119.914 -0.128 0.000 3.264 147 V HA -0.177 3.831 4.120 -0.188 0.000 0.304 147 V C -0.083 175.748 176.094 -0.439 0.000 1.086 147 V CA -0.413 61.771 62.300 -0.194 0.000 1.090 147 V CB 0.402 32.146 31.823 -0.132 0.000 1.112 147 V HN -0.722 7.282 8.190 -0.066 0.147 0.472 148 S N 1.025 116.470 115.700 -0.424 0.000 2.650 148 S HA -0.038 3.801 4.470 -1.052 0.000 0.219 148 S C -0.958 173.218 174.600 -0.707 0.000 0.960 148 S CA 0.715 58.505 58.200 -0.684 0.000 0.925 148 S CB 0.571 63.604 63.200 -0.279 0.000 0.775 148 S HN 0.634 8.697 8.310 -0.230 0.110 0.525 149 F N -4.365 115.614 119.950 0.049 0.000 2.149 149 F HA -0.255 4.313 4.527 0.069 0.000 0.497 149 F C -0.059 175.682 175.800 -0.098 0.000 1.282 149 F CA -0.871 57.073 58.000 -0.094 0.000 1.585 149 F CB -1.330 37.519 39.000 -0.252 0.000 2.847 149 F HN -0.591 7.525 8.300 -0.149 0.095 0.683 150 C N 1.088 120.367 119.300 -0.036 0.000 2.769 150 C HA -0.026 4.696 4.460 0.436 0.000 0.296 150 C C -0.222 174.831 174.990 0.105 0.000 1.538 150 C CA -0.904 58.230 59.018 0.193 0.000 2.178 150 C CB 2.416 30.321 27.740 0.274 0.000 2.077 150 C HN 0.251 8.252 8.230 -0.381 0.000 0.648 151 A N -2.175 120.775 122.820 0.217 0.000 3.346 151 A HA 0.207 4.556 4.320 0.049 0.000 0.222 151 A C -2.974 174.717 177.584 0.178 0.000 1.138 151 A CA -0.907 51.212 52.037 0.136 0.000 1.074 151 A CB -0.249 18.831 19.000 0.133 0.000 1.347 151 A HN 0.287 8.664 8.150 0.379 0.000 0.751 152 P HA -0.130 4.565 4.420 0.457 0.000 0.257 152 P C -1.485 175.920 177.300 0.174 0.000 1.189 152 P CA 0.476 63.710 63.100 0.223 0.000 0.780 152 P CB -0.515 31.120 31.700 -0.107 0.000 0.772 153 D N 3.170 123.687 120.400 0.195 0.000 2.914 153 D HA 0.140 4.848 4.640 0.114 0.000 0.236 153 D C -1.790 174.569 176.300 0.100 0.000 1.405 153 D CA 0.571 54.644 54.000 0.122 0.000 0.900 153 D CB 0.533 41.386 40.800 0.088 0.000 1.518 153 D HN 0.152 8.664 8.370 0.236 0.000 0.548 154 R N 1.140 121.695 120.500 0.093 0.000 2.562 154 R HA 0.189 4.571 4.340 0.069 0.000 0.191 154 R C -0.304 176.041 176.300 0.076 0.000 0.835 154 R CA -0.411 55.728 56.100 0.066 0.000 1.036 154 R CB 1.430 31.735 30.300 0.009 0.000 1.437 154 R HN 0.034 8.372 8.270 0.115 0.000 0.654 155 N N -0.727 118.010 118.700 0.061 0.000 2.678 155 N HA -0.354 4.409 4.740 0.039 0.000 0.249 155 N C -1.103 174.435 175.510 0.047 0.000 1.119 155 N CA 1.429 54.505 53.050 0.043 0.000 0.718 155 N CB -0.995 37.508 38.487 0.027 0.000 1.060 155 N HN 0.119 8.539 8.380 0.068 0.000 0.552 156 H N -2.487 116.559 119.070 -0.041 0.000 2.926 156 H HA 0.143 4.679 4.556 -0.033 0.000 0.249 156 H C -0.732 174.556 175.328 -0.067 0.000 0.963 156 H CA 0.716 56.737 56.048 -0.045 0.000 1.158 156 H CB 1.488 31.226 29.762 -0.042 0.000 1.445 156 H HN 0.046 8.346 8.280 0.106 0.043 0.452 157 E N -1.139 119.090 120.200 0.048 0.000 2.858 157 E HA 0.133 4.477 4.350 -0.010 0.000 0.195 157 E C -1.899 174.604 176.600 -0.161 0.000 0.952 157 E CA -0.098 56.266 56.400 -0.061 0.000 1.294 157 E CB 0.126 29.744 29.700 -0.136 0.000 1.048 157 E HN 0.086 8.453 8.360 0.012 0.000 0.485 158 R N -3.616 116.783 120.500 -0.168 0.000 3.209 158 R HA -0.232 3.988 4.340 -0.200 0.000 0.252 158 R C -1.913 173.956 176.300 -0.718 0.000 0.958 158 R CA 0.145 56.067 56.100 -0.297 0.000 0.651 158 R CB -1.947 28.241 30.300 -0.186 0.000 1.142 158 R HN -0.043 8.175 8.270 -0.087 0.000 0.441 159 G N -4.798 103.528 108.800 -0.791 0.000 2.571 159 G HA2 0.820 3.952 3.960 -1.381 0.000 0.304 159 G HA3 0.820 4.399 3.960 -0.636 0.000 0.304 159 G C -2.640 171.640 174.900 -1.032 0.000 1.314 159 G CA -1.147 43.324 45.100 -1.048 0.000 0.975 159 G HN -0.681 7.325 8.290 -0.473 0.000 0.485 160 F N -2.401 117.227 119.950 -0.536 0.000 2.675 160 F HA 0.366 4.828 4.527 -0.108 0.000 0.324 160 F C -2.609 173.102 175.800 -0.148 0.000 1.106 160 F CA -2.114 55.691 58.000 -0.324 0.000 0.970 160 F CB 3.582 42.448 39.000 -0.223 0.000 1.385 160 F HN -0.036 7.411 8.300 -1.422 0.000 0.489 161 S N -1.571 114.453 115.700 0.540 0.000 2.570 161 S HA 0.376 5.347 4.470 0.559 -0.166 0.286 161 S C -0.789 174.129 174.600 0.529 0.000 1.143 161 S CA -0.413 58.072 58.200 0.475 0.000 0.921 161 S CB 1.595 64.936 63.200 0.235 0.000 1.108 161 S HN -0.123 8.539 8.310 0.586 0.000 0.456 162 Y N 5.434 125.953 120.300 0.365 0.000 2.421 162 Y HA 0.151 4.841 4.550 0.234 0.000 0.366 162 Y C -0.087 175.968 175.900 0.259 0.000 1.360 162 Y CA -2.096 56.144 58.100 0.234 0.000 1.663 162 Y CB 0.847 39.334 38.460 0.044 0.000 1.677 162 Y HN -0.063 8.211 8.280 -0.011 0.000 0.584 163 I N -8.697 112.096 120.570 0.372 0.000 2.947 163 I HA 0.337 4.778 4.170 0.451 0.000 0.301 163 I C -2.067 174.126 176.117 0.127 0.000 1.453 163 I CA -0.908 60.571 61.300 0.299 0.000 0.984 163 I CB 4.129 42.234 38.000 0.175 0.000 1.333 163 I HN 0.001 8.374 8.210 0.272 0.000 0.475 164 C N 2.258 121.605 119.300 0.078 0.000 2.871 164 C HA 0.339 4.693 4.460 -0.176 0.000 0.378 164 C C -2.126 172.686 174.990 -0.297 0.000 1.052 164 C CA -0.970 57.993 59.018 -0.091 0.000 1.250 164 C CB 3.599 31.357 27.740 0.029 0.000 1.689 164 C HN 0.413 8.707 8.230 0.107 0.000 0.506 165 R N 7.977 128.161 120.500 -0.526 0.000 2.608 165 R HA 0.005 3.376 4.340 -1.615 0.000 0.277 165 R C -0.858 174.808 176.300 -1.056 0.000 1.341 165 R CA -0.587 54.803 56.100 -1.183 0.000 1.199 165 R CB -1.912 27.724 30.300 -1.107 0.000 1.156 165 R HN 0.395 8.416 8.270 -0.415 0.000 0.558 166 D N -0.622 119.300 120.400 -0.796 0.000 3.555 166 D HA -0.427 4.139 4.640 -0.275 -0.091 0.255 166 D C 0.893 177.006 176.300 -0.311 0.000 1.942 166 D CA 1.250 54.980 54.000 -0.450 0.000 1.112 166 D CB -0.431 40.107 40.800 -0.438 0.000 0.856 166 D HN -0.420 7.482 8.370 -0.689 0.054 1.027 167 G N -0.174 108.505 108.800 -0.201 0.000 4.391 167 G HA2 -0.320 3.570 3.960 -0.115 0.000 0.210 167 G HA3 -0.320 3.546 3.960 -0.156 0.000 0.210 167 G C -0.437 174.408 174.900 -0.091 0.000 1.547 167 G CA 0.813 45.830 45.100 -0.139 0.000 1.103 167 G HN 0.423 8.612 8.290 -0.167 0.000 0.637 168 T N 2.198 116.700 114.554 -0.086 0.000 3.275 168 T HA 0.263 4.584 4.350 -0.049 0.000 0.298 168 T C -0.643 174.030 174.700 -0.045 0.000 0.988 168 T CA 0.153 62.220 62.100 -0.056 0.000 0.936 168 T CB 1.137 69.975 68.868 -0.049 0.000 1.159 168 T HN -0.394 7.741 8.240 -0.104 0.042 0.519 169 T N 1.345 115.865 114.554 -0.057 0.000 3.337 169 T HA 0.233 4.565 4.350 -0.030 0.000 0.299 169 T C -0.269 174.400 174.700 -0.051 0.000 0.998 169 T CA -0.587 61.486 62.100 -0.045 0.000 0.948 169 T CB 0.271 69.119 68.868 -0.033 0.000 1.170 169 T HN 0.083 8.273 8.240 -0.083 0.000 0.508 170 R N -3.991 116.481 120.500 -0.047 0.000 1.181 170 R HA -0.410 3.917 4.340 -0.021 0.000 0.012 170 R C -0.719 175.564 176.300 -0.029 0.000 0.961 170 R CA 2.131 58.213 56.100 -0.030 0.000 1.988 170 R CB -1.888 28.400 30.300 -0.020 0.000 0.117 170 R HN 0.240 8.481 8.270 -0.049 0.000 0.732 171 R N -1.859 118.619 120.500 -0.036 0.000 3.278 171 R HA 0.287 4.641 4.340 0.023 0.000 0.256 171 R C -1.203 175.078 176.300 -0.032 0.000 1.230 171 R CA -1.369 54.736 56.100 0.008 0.000 1.006 171 R CB 1.390 31.703 30.300 0.022 0.000 1.440 171 R HN -0.353 7.845 8.270 -0.044 0.046 0.449 172 W N 2.266 123.406 121.300 -0.266 0.000 2.688 172 W HA -0.012 4.704 4.660 -0.133 -0.135 0.402 172 W C -0.842 175.589 176.519 -0.146 0.000 1.188 172 W CA 0.907 58.125 57.345 -0.211 0.000 1.561 172 W CB -0.755 28.520 29.460 -0.309 0.000 1.653 172 W HN 0.256 8.658 8.180 0.370 0.000 0.442 173 M N 1.392 120.986 119.600 -0.009 0.000 2.644 173 M HA 0.874 5.500 4.480 -0.008 -0.150 0.316 173 M C -1.042 175.247 176.300 -0.018 0.000 1.200 173 M CA -1.048 54.230 55.300 -0.037 0.000 0.944 173 M CB 3.758 36.288 32.600 -0.118 0.000 1.691 173 M HN 0.204 8.437 8.290 -0.095 0.000 0.471 174 C N -1.422 117.843 119.300 -0.058 0.000 2.531 174 C HA 0.201 4.762 4.460 0.168 0.000 0.369 174 C C -1.201 173.687 174.990 -0.170 0.000 1.258 174 C CA -1.979 57.055 59.018 0.026 0.000 1.876 174 C CB 3.764 31.548 27.740 0.073 0.000 2.256 174 C HN 0.560 8.622 8.230 -0.082 0.118 0.510 175 H N -0.152 118.984 119.070 0.111 0.000 2.429 175 H HA 0.242 5.021 4.556 0.159 -0.129 0.231 175 H C -0.768 174.556 175.328 -0.007 0.000 1.416 175 H CA -0.864 55.252 56.048 0.112 0.000 1.443 175 H CB 1.043 30.891 29.762 0.142 0.000 1.591 175 H HN -0.103 8.347 8.280 0.284 0.000 0.507 176 G N 1.516 110.343 108.800 0.046 0.000 2.364 176 G HA2 0.255 4.250 3.960 0.057 0.000 0.267 176 G HA3 0.255 4.201 3.960 -0.024 0.000 0.267 176 G C -2.653 172.120 174.900 -0.211 0.000 1.233 176 G CA 0.180 45.268 45.100 -0.019 0.000 0.885 176 G HN -0.145 8.169 8.290 0.040 0.000 0.490 177 F N 0.754 120.315 119.950 -0.648 0.000 2.686 177 F HA 0.538 4.759 4.527 -0.627 -0.070 0.311 177 F C -3.089 172.438 175.800 -0.455 0.000 1.128 177 F CA -3.230 54.289 58.000 -0.801 0.000 0.946 177 F CB 2.731 40.652 39.000 -1.799 0.000 1.336 177 F HN 0.313 8.608 8.300 -0.007 0.000 0.457 178 L N 0.333 121.262 121.223 -0.491 0.000 2.409 178 L HA 0.369 4.160 4.340 -0.914 0.000 0.272 178 L C -1.673 174.975 176.870 -0.370 0.000 0.980 178 L CA -1.134 53.362 54.840 -0.573 0.000 0.826 178 L CB 4.714 46.558 42.059 -0.358 0.000 1.268 178 L HN -0.287 7.804 8.230 -0.231 0.000 0.407 179 A N 4.257 126.802 122.820 -0.459 0.000 2.584 179 A HA -0.221 4.146 4.320 0.078 0.000 0.239 179 A C -0.232 177.330 177.584 -0.037 0.000 1.043 179 A CA 1.194 53.175 52.037 -0.094 0.000 0.756 179 A CB -0.129 18.868 19.000 -0.005 0.000 0.963 179 A HN 0.278 7.902 8.150 -0.877 0.000 0.511 180 C N 4.590 123.928 119.300 0.064 0.000 2.418 180 C HA -0.348 4.136 4.460 0.041 0.000 0.280 180 C C 1.969 176.979 174.990 0.034 0.000 1.223 180 C CA 3.138 62.192 59.018 0.061 0.000 1.736 180 C CB -0.169 27.636 27.740 0.109 0.000 2.056 180 C HN 0.632 8.941 8.230 0.132 0.000 0.459 181 K N -1.115 119.317 120.400 0.053 0.000 2.209 181 K HA -0.144 4.196 4.320 0.034 0.000 0.204 181 K C -0.859 175.745 176.600 0.007 0.000 1.048 181 K CA 0.617 56.927 56.287 0.037 0.000 0.940 181 K CB -0.186 32.347 32.500 0.055 0.000 0.729 181 K HN -0.000 8.299 8.250 0.082 0.000 0.451 182 D N -3.482 116.910 120.400 -0.013 0.000 3.729 182 D HA -0.290 4.283 4.640 -0.112 0.000 0.242 182 D C -1.860 174.425 176.300 -0.025 0.000 1.091 182 D CA 1.423 55.387 54.000 -0.059 0.000 1.096 182 D CB -1.295 39.460 40.800 -0.075 0.000 0.901 182 D HN 0.016 8.272 8.370 -0.000 0.114 0.416 183 S N 1.685 117.389 115.700 0.006 0.000 2.824 183 S HA 0.070 4.546 4.470 0.011 0.000 0.216 183 S C 0.107 174.736 174.600 0.049 0.000 0.755 183 S CA 0.054 58.270 58.200 0.025 0.000 1.122 183 S CB 0.258 63.476 63.200 0.031 0.000 1.416 183 S HN -0.143 8.182 8.310 0.025 0.000 0.522 184 G N -0.341 108.516 108.800 0.094 0.000 2.380 184 G HA2 -0.367 3.772 3.960 0.300 0.000 0.298 184 G HA3 -0.367 3.610 3.960 0.028 0.000 0.298 184 G C -1.137 173.670 174.900 -0.154 0.000 0.989 184 G CA 1.475 46.617 45.100 0.070 0.000 0.836 184 G HN 0.301 8.654 8.290 0.104 0.000 0.511 185 E N -2.556 117.642 120.200 -0.004 0.000 4.139 185 E HA 0.176 4.544 4.350 0.031 0.000 0.227 185 E C -1.389 175.279 176.600 0.114 0.000 1.187 185 E CA -0.669 55.811 56.400 0.133 0.000 1.324 185 E CB 0.540 30.450 29.700 0.349 0.000 1.207 185 E HN -0.196 8.158 8.360 0.057 0.040 0.422 186 R N -1.544 118.874 120.500 -0.137 0.000 2.760 186 R HA -0.000 3.891 4.340 -0.748 0.000 0.065 186 R C -1.366 174.598 176.300 -0.560 0.000 0.816 186 R CA 1.381 57.205 56.100 -0.461 0.000 2.689 186 R CB 0.495 30.687 30.300 -0.181 0.000 1.401 186 R HN -0.219 7.955 8.270 -0.161 0.000 0.503 187 L N -0.401 120.738 121.223 -0.139 0.000 2.586 187 L HA 0.195 4.588 4.340 0.090 0.000 0.204 187 L C 0.992 177.748 176.870 -0.190 0.000 1.053 187 L CA 2.347 57.206 54.840 0.032 0.000 0.856 187 L CB 0.535 42.823 42.059 0.381 0.000 1.192 187 L HN -0.312 7.892 8.230 -0.042 0.000 0.484 188 S N 0.131 115.486 115.700 -0.575 0.000 2.365 188 S HA -0.345 3.517 4.470 -1.014 0.000 0.225 188 S C 1.702 176.124 174.600 -0.297 0.000 1.039 188 S CA 3.412 61.130 58.200 -0.803 0.000 1.033 188 S CB -0.274 62.399 63.200 -0.877 0.000 0.887 188 S HN 0.182 8.237 8.310 -0.425 0.000 0.447 189 H N -1.027 117.890 119.070 -0.254 0.000 2.482 189 H HA -0.065 4.374 4.556 -0.194 0.000 0.286 189 H C 1.772 176.964 175.328 -0.226 0.000 1.017 189 H CA 1.563 57.464 56.048 -0.246 0.000 1.322 189 H CB 0.190 29.746 29.762 -0.344 0.000 1.426 189 H HN 0.133 8.208 8.280 -0.341 0.000 0.546 190 A N -0.559 122.201 122.820 -0.100 0.000 1.840 190 A HA -0.227 4.088 4.320 -0.007 0.000 0.214 190 A C 1.635 179.262 177.584 0.073 0.000 1.198 190 A CA 2.947 54.985 52.037 0.001 0.000 0.608 190 A CB -0.183 18.860 19.000 0.072 0.000 0.839 190 A HN -0.064 7.896 8.150 -0.170 0.087 0.443 191 V N -3.612 116.359 119.914 0.094 0.000 2.719 191 V HA -0.255 3.890 4.120 0.042 0.000 0.252 191 V C 1.939 178.133 176.094 0.167 0.000 1.065 191 V CA 1.327 63.691 62.300 0.106 0.000 1.086 191 V CB -1.108 30.831 31.823 0.193 0.000 0.700 191 V HN 0.539 8.650 8.190 0.079 0.127 0.467 192 G N -1.293 107.577 108.800 0.117 0.000 2.475 192 G HA2 -0.284 3.771 3.960 0.158 0.000 0.220 192 G HA3 -0.284 3.809 3.960 0.056 -0.099 0.220 192 G C 0.215 175.203 174.900 0.147 0.000 1.125 192 G CA 2.252 47.427 45.100 0.125 0.000 0.755 192 G HN -0.323 7.878 8.290 0.043 0.115 0.565 193 C N -1.290 118.057 119.300 0.078 0.000 2.590 193 C HA -0.026 4.459 4.460 0.042 0.000 0.272 193 C C 1.865 176.875 174.990 0.033 0.000 1.338 193 C CA 0.783 59.825 59.018 0.039 0.000 1.746 193 C CB 0.183 27.912 27.740 -0.019 0.000 2.020 193 C HN -0.700 7.536 8.230 0.051 0.024 0.531 194 A N 1.274 124.092 122.820 -0.005 0.000 1.958 194 A HA -0.309 3.932 4.320 -0.131 0.000 0.221 194 A C 1.414 178.843 177.584 -0.258 0.000 1.178 194 A CA 2.826 54.755 52.037 -0.180 0.000 0.642 194 A CB -0.787 18.009 19.000 -0.340 0.000 0.816 194 A HN -0.693 7.302 8.150 0.034 0.175 0.453 195 F N -4.395 115.507 119.950 -0.080 0.000 2.456 195 F HA -0.210 4.268 4.527 -0.081 0.000 0.298 195 F C 1.023 176.767 175.800 -0.094 0.000 1.104 195 F CA 2.069 60.011 58.000 -0.095 0.000 1.435 195 F CB -0.803 38.118 39.000 -0.131 0.000 1.078 195 F HN -0.743 7.711 8.300 0.284 0.017 0.546 196 A N -0.346 122.527 122.820 0.087 0.000 1.948 196 A HA -0.309 4.020 4.320 0.015 0.000 0.220 196 A C 1.744 179.325 177.584 -0.006 0.000 1.177 196 A CA 3.160 55.209 52.037 0.021 0.000 0.636 196 A CB -1.064 17.937 19.000 0.001 0.000 0.815 196 A HN 0.309 8.346 8.150 0.106 0.177 0.449 197 V N -1.856 118.044 119.914 -0.022 0.000 2.591 197 V HA -0.262 3.842 4.120 -0.027 0.000 0.249 197 V C 1.647 177.723 176.094 -0.031 0.000 1.053 197 V CA 2.501 64.781 62.300 -0.033 0.000 1.068 197 V CB -0.292 31.502 31.823 -0.049 0.000 0.689 197 V HN -0.625 7.526 8.190 -0.031 0.020 0.462 198 C N -0.363 118.920 119.300 -0.029 0.000 2.403 198 C HA -0.326 4.120 4.460 -0.023 0.000 0.277 198 C C 1.267 176.254 174.990 -0.006 0.000 1.248 198 C CA 2.574 61.585 59.018 -0.012 0.000 1.762 198 C CB 0.087 27.845 27.740 0.030 0.000 2.014 198 C HN -0.594 7.499 8.230 -0.033 0.117 0.486 199 L N -6.939 114.277 121.223 -0.013 0.000 2.537 199 L HA 0.308 4.638 4.340 -0.018 0.000 0.224 199 L C -0.152 176.705 176.870 -0.021 0.000 1.065 199 L CA -0.108 54.719 54.840 -0.022 0.000 0.860 199 L CB 0.878 42.913 42.059 -0.041 0.000 1.086 199 L HN -0.668 7.547 8.230 -0.008 0.011 0.482 200 E N 1.341 121.529 120.200 -0.020 0.000 7.490 200 E HA -0.425 4.008 4.350 -0.020 -0.096 0.427 200 E C -0.320 176.268 176.600 -0.020 0.000 0.456 200 E CA 1.082 57.471 56.400 -0.020 0.000 0.812 200 E CB -0.116 29.573 29.700 -0.018 0.000 0.952 200 E HN -0.047 8.127 8.360 -0.018 0.176 0.270 201 R N 2.204 122.691 120.500 -0.021 0.000 3.936 201 R HA -0.357 3.970 4.340 -0.020 0.000 0.366 201 R C -1.115 175.171 176.300 -0.025 0.000 1.158 201 R CA 1.287 57.375 56.100 -0.021 0.000 0.969 201 R CB -0.672 29.617 30.300 -0.018 0.000 1.504 201 R HN 0.832 9.090 8.270 -0.021 0.000 0.538 202 K N -3.864 116.519 120.400 -0.028 0.000 3.156 202 K HA -0.315 3.981 4.320 -0.040 0.000 0.266 202 K C 0.094 176.671 176.600 -0.038 0.000 0.966 202 K CA 0.891 57.156 56.287 -0.036 0.000 0.719 202 K CB -2.876 29.602 32.500 -0.036 0.000 1.333 202 K HN 0.099 8.293 8.250 -0.026 0.041 0.468 203 Q N -0.018 119.760 119.800 -0.036 0.000 2.077 203 Q HA -0.400 3.924 4.340 -0.027 0.000 0.206 203 Q C -0.269 175.707 176.000 -0.041 0.000 0.989 203 Q CA 2.391 58.175 55.803 -0.033 0.000 0.853 203 Q CB 0.610 29.331 28.738 -0.029 0.000 0.907 203 Q HN -0.239 8.011 8.270 -0.034 0.000 0.418 204 R N -4.028 116.437 120.500 -0.058 0.000 2.204 204 R HA -0.314 3.967 4.340 -0.099 0.000 0.319 204 R C -1.105 175.165 176.300 -0.051 0.000 1.127 204 R CA 0.171 56.229 56.100 -0.071 0.000 1.046 204 R CB -0.426 29.832 30.300 -0.070 0.000 2.920 204 R HN 0.077 8.309 8.270 -0.063 0.000 0.506 205 R N 4.053 124.524 120.500 -0.049 0.000 3.572 205 R HA -0.240 4.087 4.340 -0.022 0.000 0.186 205 R C -0.502 175.784 176.300 -0.023 0.000 1.727 205 R CA 0.739 56.823 56.100 -0.027 0.000 1.267 205 R CB -0.867 29.423 30.300 -0.016 0.000 1.318 205 R HN 0.317 8.549 8.270 -0.063 0.000 0.718 206 T N 0.985 115.525 114.554 -0.023 0.000 3.275 206 T HA 0.257 4.599 4.350 -0.014 0.000 0.265 206 T C 0.289 174.983 174.700 -0.010 0.000 0.978 206 T CA -0.465 61.625 62.100 -0.017 0.000 0.923 206 T CB 0.428 69.282 68.868 -0.024 0.000 1.126 206 T HN 0.297 8.479 8.240 -0.025 0.043 0.538 207 R N 0.092 120.588 120.500 -0.007 0.000 3.749 207 R HA 0.090 4.428 4.340 -0.003 0.000 0.142 207 R C 0.378 176.678 176.300 0.000 0.000 0.750 207 R CA 0.301 56.399 56.100 -0.004 0.000 1.004 207 R CB 0.947 31.244 30.300 -0.005 0.000 1.509 207 R HN -0.208 7.984 8.270 -0.007 0.074 0.494 208 A N 2.599 125.420 122.820 0.001 0.000 3.094 208 A HA 0.373 4.696 4.320 0.005 0.000 0.288 208 A C -1.770 175.819 177.584 0.008 0.000 1.519 208 A CA -0.983 51.056 52.037 0.005 0.000 1.227 208 A CB -1.323 17.679 19.000 0.004 0.000 1.175 208 A HN 0.190 8.339 8.150 -0.001 0.000 0.568 209 A N -0.966 121.860 122.820 0.010 0.000 2.468 209 A HA 0.409 4.740 4.320 0.018 0.000 0.277 209 A C -1.109 176.485 177.584 0.018 0.000 1.203 209 A CA -0.962 51.085 52.037 0.016 0.000 0.932 209 A CB 1.126 20.136 19.000 0.017 0.000 1.438 209 A HN -0.579 7.534 8.150 0.009 0.042 0.468 210 A N 0.000 122.834 122.820 0.023 0.000 2.254 210 A HA 0.000 4.332 4.320 0.021 0.000 0.244 210 A CA 0.000 52.051 52.037 0.023 0.000 0.836 210 A CB 0.000 19.017 19.000 0.029 0.000 0.831 210 A HN 0.000 8.166 8.150 0.027 0.000 0.486