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 1m2f_2_A DATA FIRST_RESID 1 DATA SEQUENCE MLSQIAICIW VESTAILQDC QRALSADRYQ LQVCESGEML LEYAQTHRDQ DATA SEQUENCE IDCLILVAAN PSFRAVVQQL CFEGVVVPAI VVGDRDSEDP DEPAKEQLYH DATA SEQUENCE SAELHLGIHQ LEQLPYQVDA ALAEFLRLAP VETMA 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 4.486 4.480 0.010 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.608 32.600 0.014 0.000 1.302 2 L N 0.310 121.543 121.223 0.017 0.000 2.265 2 L HA -0.109 4.239 4.340 0.015 0.000 0.215 2 L C 0.268 177.145 176.870 0.011 0.000 1.117 2 L CA 1.197 56.047 54.840 0.018 0.000 0.782 2 L CB -0.120 41.958 42.059 0.031 0.000 0.914 2 L HN 0.032 8.273 8.230 0.019 0.000 0.441 3 S N -3.083 112.624 115.700 0.013 0.000 4.050 3 S HA -0.427 4.051 4.470 0.013 0.000 0.602 3 S C -0.969 173.637 174.600 0.009 0.000 2.030 3 S CA 1.181 59.386 58.200 0.010 0.000 4.208 3 S CB -0.266 62.935 63.200 0.002 0.000 0.290 3 S HN -0.258 8.022 8.310 0.016 0.039 0.615 4 Q N -0.256 119.540 119.800 -0.007 0.000 2.495 4 Q HA 0.399 4.788 4.340 -0.006 -0.052 0.287 4 Q C -1.471 174.477 176.000 -0.087 0.000 1.078 4 Q CA -1.132 54.657 55.803 -0.023 0.000 0.793 4 Q CB 4.439 33.178 28.738 0.003 0.000 1.459 4 Q HN -0.155 8.109 8.270 -0.010 0.000 0.422 5 I N 0.735 121.189 120.570 -0.193 0.000 2.441 5 I HA 0.264 4.546 4.170 -0.189 -0.226 0.295 5 I C -1.630 174.352 176.117 -0.225 0.000 0.994 5 I CA -1.791 59.336 61.300 -0.288 0.000 1.144 5 I CB 3.731 41.364 38.000 -0.611 0.000 1.314 5 I HN 1.192 9.146 8.210 -0.206 0.132 0.445 6 A N 7.850 130.600 122.820 -0.117 0.000 2.252 6 A HA 0.638 5.181 4.320 0.005 -0.219 0.309 6 A C -0.856 176.720 177.584 -0.013 0.000 1.285 6 A CA -1.571 50.459 52.037 -0.011 0.000 0.900 6 A CB 0.667 19.711 19.000 0.073 0.000 1.157 6 A HN 0.565 8.962 8.150 -0.105 -0.310 0.536 7 I N 3.893 124.455 120.570 -0.013 0.000 2.411 7 I HA 0.662 5.088 4.170 0.007 -0.251 0.284 7 I C -0.565 175.536 176.117 -0.026 0.000 1.012 7 I CA -1.097 60.203 61.300 -0.000 0.000 1.119 7 I CB 3.098 41.106 38.000 0.014 0.000 1.261 7 I HN 0.836 8.920 8.210 -0.009 0.121 0.448 8 C N 8.687 127.969 119.300 -0.030 0.000 2.265 8 C HA 0.358 4.723 4.460 -0.386 -0.137 0.332 8 C C -1.134 173.824 174.990 -0.053 0.000 1.248 8 C CA -1.322 57.572 59.018 -0.206 0.000 1.727 8 C CB 0.367 27.971 27.740 -0.228 0.000 2.348 8 C HN 0.276 8.538 8.230 0.053 0.000 0.519 9 I N 8.881 129.420 120.570 -0.052 0.000 2.498 9 I HA 0.505 4.973 4.170 0.078 -0.251 0.301 9 I C -3.059 173.136 176.117 0.130 0.000 0.984 9 I CA -1.820 59.506 61.300 0.044 0.000 1.204 9 I CB 4.024 42.034 38.000 0.016 0.000 1.362 9 I HN 0.553 8.694 8.210 -0.114 0.000 0.471 10 W N 9.054 130.319 121.300 -0.058 0.000 2.362 10 W HA 0.514 5.282 4.660 -0.058 -0.143 0.316 10 W C -2.935 173.539 176.519 -0.076 0.000 1.024 10 W CA -2.831 54.480 57.345 -0.056 0.000 1.270 10 W CB 0.994 30.441 29.460 -0.022 0.000 1.273 10 W HN 0.487 8.786 8.180 0.198 0.000 0.424 11 V N 8.093 128.074 119.914 0.111 0.000 2.737 11 V HA 0.116 3.970 4.120 -0.444 0.000 0.298 11 V C -0.989 175.099 176.094 -0.011 0.000 1.163 11 V CA -1.439 60.766 62.300 -0.159 0.000 0.925 11 V CB 2.961 34.712 31.823 -0.119 0.000 1.037 11 V HN -0.440 7.951 8.190 0.335 0.000 0.433 12 E N 6.154 126.326 120.200 -0.047 0.000 2.274 12 E HA -0.097 4.311 4.350 0.095 0.000 0.194 12 E C 0.295 176.892 176.600 -0.004 0.000 0.996 12 E CA 1.027 57.446 56.400 0.032 0.000 0.840 12 E CB 0.448 30.165 29.700 0.029 0.000 0.772 12 E HN 0.214 8.467 8.360 -0.179 0.000 0.491 13 S N -1.271 114.404 115.700 -0.043 0.000 2.465 13 S HA 0.100 4.557 4.470 -0.022 0.000 0.279 13 S C 0.744 175.329 174.600 -0.026 0.000 1.201 13 S CA -1.181 56.998 58.200 -0.035 0.000 1.053 13 S CB 0.380 63.547 63.200 -0.054 0.000 0.953 13 S HN -0.433 7.800 8.310 -0.081 0.028 0.488 14 T N 9.396 123.942 114.554 -0.013 0.000 2.788 14 T HA -0.374 3.972 4.350 -0.007 0.000 0.268 14 T C 1.007 175.698 174.700 -0.016 0.000 1.044 14 T CA 4.681 66.775 62.100 -0.010 0.000 1.139 14 T CB -0.158 68.707 68.868 -0.005 0.000 0.867 14 T HN 0.682 8.917 8.240 -0.010 0.000 0.454 15 A N 1.637 124.447 122.820 -0.017 0.000 1.883 15 A HA -0.255 4.057 4.320 -0.014 0.000 0.217 15 A C 1.976 179.546 177.584 -0.024 0.000 1.186 15 A CA 3.031 55.057 52.037 -0.017 0.000 0.624 15 A CB -0.826 18.165 19.000 -0.014 0.000 0.822 15 A HN 0.254 8.384 8.150 -0.017 0.011 0.444 16 I N -0.756 119.794 120.570 -0.034 0.000 2.315 16 I HA -0.405 3.741 4.170 -0.040 0.000 0.248 16 I C 1.785 177.877 176.117 -0.042 0.000 1.117 16 I CA 3.115 64.387 61.300 -0.046 0.000 1.404 16 I CB -0.445 37.511 38.000 -0.073 0.000 1.071 16 I HN -0.163 8.024 8.210 -0.037 0.000 0.419 17 L N -0.105 121.097 121.223 -0.035 0.000 2.083 17 L HA -0.428 3.898 4.340 -0.024 0.000 0.209 17 L C 1.914 178.773 176.870 -0.019 0.000 1.083 17 L CA 3.800 58.626 54.840 -0.023 0.000 0.752 17 L CB -1.000 41.051 42.059 -0.012 0.000 0.899 17 L HN 0.074 8.193 8.230 -0.034 0.090 0.433 18 Q N -0.386 119.402 119.800 -0.019 0.000 2.008 18 Q HA -0.345 3.986 4.340 -0.016 0.000 0.196 18 Q C 2.210 178.196 176.000 -0.024 0.000 0.973 18 Q CA 3.743 59.535 55.803 -0.018 0.000 0.826 18 Q CB -0.024 28.704 28.738 -0.016 0.000 0.894 18 Q HN 0.599 8.647 8.270 -0.020 0.210 0.439 19 D N 0.327 120.711 120.400 -0.027 0.000 2.158 19 D HA -0.253 4.366 4.640 -0.035 0.000 0.197 19 D C 2.570 178.850 176.300 -0.033 0.000 0.995 19 D CA 3.561 57.541 54.000 -0.033 0.000 0.846 19 D CB -0.694 40.086 40.800 -0.034 0.000 0.941 19 D HN 0.301 8.656 8.370 -0.025 0.000 0.456 20 C N -1.123 118.160 119.300 -0.029 0.000 2.453 20 C HA -0.315 4.132 4.460 -0.022 0.000 0.277 20 C C 1.785 176.767 174.990 -0.013 0.000 1.262 20 C CA 5.034 64.039 59.018 -0.021 0.000 1.718 20 C CB 0.222 27.949 27.740 -0.021 0.000 2.031 20 C HN 0.118 8.321 8.230 -0.030 0.010 0.480 21 Q N -1.212 118.581 119.800 -0.011 0.000 2.245 21 Q HA -0.255 4.096 4.340 0.018 0.000 0.201 21 Q C 1.497 177.478 176.000 -0.032 0.000 0.955 21 Q CA 2.315 58.115 55.803 -0.004 0.000 0.870 21 Q CB -0.058 28.681 28.738 0.002 0.000 0.945 21 Q HN -0.541 7.721 8.270 -0.014 0.000 0.461 22 R N -2.736 117.742 120.500 -0.036 0.000 2.091 22 R HA -0.231 4.082 4.340 -0.044 0.000 0.238 22 R C 2.193 178.450 176.300 -0.072 0.000 1.136 22 R CA 1.610 57.682 56.100 -0.047 0.000 0.959 22 R CB -0.269 30.008 30.300 -0.038 0.000 0.856 22 R HN 0.322 8.448 8.270 -0.029 0.127 0.437 23 A N -1.910 120.868 122.820 -0.070 0.000 1.898 23 A HA -0.148 4.122 4.320 -0.084 0.000 0.216 23 A C 1.453 178.932 177.584 -0.175 0.000 1.181 23 A CA 2.294 54.277 52.037 -0.090 0.000 0.620 23 A CB 0.031 18.999 19.000 -0.053 0.000 0.819 23 A HN -0.621 7.498 8.150 -0.053 -0.001 0.442 24 L N -3.354 117.768 121.223 -0.168 0.000 2.583 24 L HA 0.007 3.903 4.340 -0.740 0.000 0.239 24 L C -0.629 176.047 176.870 -0.323 0.000 1.347 24 L CA -0.060 54.565 54.840 -0.357 0.000 1.246 24 L CB -1.894 40.180 42.059 0.025 0.000 1.496 24 L HN -0.645 7.467 8.230 -0.086 0.066 0.413 25 S N -0.735 114.770 115.700 -0.326 0.000 2.578 25 S HA -0.000 4.428 4.470 -0.071 0.000 0.231 25 S C -0.273 174.227 174.600 -0.167 0.000 0.994 25 S CA -0.270 57.834 58.200 -0.159 0.000 0.956 25 S CB 1.051 64.191 63.200 -0.100 0.000 0.870 25 S HN -0.466 7.568 8.310 -0.347 0.068 0.494 26 A N 2.053 124.648 122.820 -0.375 0.000 2.613 26 A HA -0.167 4.080 4.320 -0.121 0.000 0.230 26 A C 0.215 177.832 177.584 0.055 0.000 1.051 26 A CA 0.831 52.770 52.037 -0.164 0.000 0.754 26 A CB 0.458 19.305 19.000 -0.254 0.000 0.979 26 A HN -0.233 7.401 8.150 -0.751 0.065 0.510 27 D N 0.134 120.572 120.400 0.063 0.000 2.384 27 D HA -0.236 4.441 4.640 0.062 0.000 0.222 27 D C 0.404 176.776 176.300 0.120 0.000 0.976 27 D CA 2.051 56.097 54.000 0.076 0.000 0.915 27 D CB 0.026 40.855 40.800 0.049 0.000 0.896 27 D HN 0.291 8.683 8.370 0.037 0.000 0.523 28 R N -5.371 115.249 120.500 0.199 0.000 2.586 28 R HA 0.071 4.473 4.340 0.103 0.000 0.336 28 R C -1.598 174.821 176.300 0.199 0.000 1.060 28 R CA -0.234 55.968 56.100 0.170 0.000 1.079 28 R CB -0.390 29.996 30.300 0.143 0.000 1.317 28 R HN -0.452 7.890 8.270 0.250 0.078 0.568 29 Y N 1.656 121.964 120.300 0.014 0.000 2.331 29 Y HA 0.383 5.052 4.550 0.015 -0.109 0.338 29 Y C -1.055 174.855 175.900 0.015 0.000 0.992 29 Y CA -0.517 57.591 58.100 0.013 0.000 1.121 29 Y CB 1.666 40.131 38.460 0.008 0.000 1.184 29 Y HN -0.185 8.238 8.280 0.359 0.073 0.469 30 Q N 6.896 126.718 119.800 0.037 0.000 2.506 30 Q HA 0.351 4.731 4.340 0.067 0.000 0.242 30 Q C -1.723 174.304 176.000 0.044 0.000 1.060 30 Q CA -1.565 54.268 55.803 0.050 0.000 0.826 30 Q CB 0.881 29.640 28.738 0.036 0.000 1.169 30 Q HN 1.328 9.417 8.270 -0.087 0.129 0.521 31 L N 5.791 127.044 121.223 0.051 0.000 2.343 31 L HA 0.760 5.271 4.340 -0.011 -0.177 0.275 31 L C -0.137 176.691 176.870 -0.069 0.000 1.056 31 L CA -0.981 53.861 54.840 0.003 0.000 0.804 31 L CB 1.339 43.424 42.059 0.042 0.000 1.203 31 L HN 0.109 8.383 8.230 0.074 0.000 0.440 32 Q N 2.345 122.024 119.800 -0.201 0.000 2.337 32 Q HA 0.321 4.558 4.340 -0.171 0.000 0.270 32 Q C -2.060 173.784 176.000 -0.260 0.000 1.043 32 Q CA -1.226 54.392 55.803 -0.307 0.000 0.794 32 Q CB 3.237 31.505 28.738 -0.784 0.000 1.281 32 Q HN 0.057 8.193 8.270 -0.224 0.000 0.446 33 V N 6.055 125.878 119.914 -0.152 0.000 2.394 33 V HA 0.185 4.265 4.120 -0.067 0.000 0.282 33 V C -0.275 175.779 176.094 -0.067 0.000 1.031 33 V CA -0.643 61.609 62.300 -0.080 0.000 0.881 33 V CB 1.288 33.090 31.823 -0.036 0.000 0.982 33 V HN 0.276 8.395 8.190 -0.120 0.000 0.451 34 C N 7.948 127.234 119.300 -0.023 0.000 2.264 34 C HA 0.221 4.652 4.460 -0.048 0.000 0.322 34 C C 0.606 175.645 174.990 0.083 0.000 1.210 34 C CA -1.731 57.275 59.018 -0.019 0.000 1.539 34 C CB -0.225 27.466 27.740 -0.081 0.000 2.167 34 C HN 0.404 8.644 8.230 0.016 0.000 0.463 35 E N 4.637 124.870 120.200 0.054 0.000 2.160 35 E HA -0.283 4.145 4.350 0.129 0.000 0.195 35 E C -0.060 176.643 176.600 0.172 0.000 0.991 35 E CA 3.045 59.508 56.400 0.106 0.000 0.810 35 E CB 0.348 30.079 29.700 0.052 0.000 0.742 35 E HN 0.665 9.034 8.360 0.015 0.000 0.466 36 S N -4.833 110.883 115.700 0.026 0.000 2.823 36 S HA 0.179 4.792 4.470 0.237 0.000 0.316 36 S C 0.540 174.688 174.600 -0.754 0.000 1.116 36 S CA -1.381 56.786 58.200 -0.055 0.000 0.911 36 S CB 2.911 66.065 63.200 -0.077 0.000 1.276 36 S HN -0.873 7.385 8.310 -0.049 0.022 0.565 37 G N -2.051 106.158 108.800 -0.985 0.000 2.719 37 G HA2 0.054 2.547 3.960 -2.444 0.000 0.211 37 G HA3 0.054 2.881 3.960 -1.889 0.000 0.211 37 G C 1.206 175.673 174.900 -0.721 0.000 1.140 37 G CA 0.966 45.055 45.100 -1.685 0.000 0.790 37 G HN 0.385 8.390 8.290 -0.475 0.000 0.529 38 E N 2.250 122.197 120.200 -0.421 0.000 2.072 38 E HA -0.223 4.002 4.350 -0.209 0.000 0.190 38 E C 2.398 178.888 176.600 -0.184 0.000 0.982 38 E CA 3.185 59.446 56.400 -0.232 0.000 0.803 38 E CB -0.113 29.499 29.700 -0.147 0.000 0.755 38 E HN 0.108 8.213 8.360 -0.377 0.028 0.453 39 M N -1.891 117.595 119.600 -0.189 0.000 2.159 39 M HA -0.307 4.133 4.480 -0.066 0.000 0.263 39 M C 2.051 178.290 176.300 -0.101 0.000 1.063 39 M CA 3.894 59.127 55.300 -0.112 0.000 1.110 39 M CB 0.063 32.604 32.600 -0.098 0.000 1.374 39 M HN 0.357 8.511 8.290 -0.226 0.000 0.411 40 L N -0.323 120.776 121.223 -0.207 0.000 2.046 40 L HA -0.176 4.126 4.340 -0.063 0.000 0.208 40 L C 1.248 178.110 176.870 -0.013 0.000 1.077 40 L CA 2.751 57.515 54.840 -0.127 0.000 0.747 40 L CB -0.750 41.136 42.059 -0.289 0.000 0.896 40 L HN -0.663 7.257 8.230 -0.355 0.096 0.432 41 L N -1.664 119.511 121.223 -0.081 0.000 2.046 41 L HA -0.503 3.840 4.340 0.006 0.000 0.208 41 L C 2.218 179.104 176.870 0.027 0.000 1.077 41 L CA 3.494 58.321 54.840 -0.020 0.000 0.747 41 L CB -0.868 41.154 42.059 -0.063 0.000 0.896 41 L HN -0.546 7.485 8.230 -0.175 0.094 0.432 42 E N -0.365 119.846 120.200 0.018 0.000 2.077 42 E HA -0.359 4.223 4.350 0.022 -0.219 0.193 42 E C 2.357 178.997 176.600 0.066 0.000 0.989 42 E CA 2.984 59.404 56.400 0.033 0.000 0.800 42 E CB -0.179 29.534 29.700 0.021 0.000 0.746 42 E HN -0.501 7.850 8.360 -0.015 0.000 0.452 43 Y N -0.222 120.058 120.300 -0.033 0.000 2.145 43 Y HA -0.365 4.143 4.550 -0.070 0.000 0.286 43 Y C 2.004 177.913 175.900 0.015 0.000 1.145 43 Y CA 3.283 61.358 58.100 -0.042 0.000 1.148 43 Y CB 0.122 38.546 38.460 -0.059 0.000 0.981 43 Y HN -0.637 7.753 8.280 0.192 0.005 0.507 44 A N -1.560 121.329 122.820 0.114 0.000 1.930 44 A HA -0.275 4.011 4.320 -0.058 0.000 0.215 44 A C 2.213 179.804 177.584 0.013 0.000 1.176 44 A CA 2.325 54.390 52.037 0.047 0.000 0.632 44 A CB -0.526 18.575 19.000 0.168 0.000 0.819 44 A HN 0.075 8.387 8.150 0.270 0.000 0.445 45 Q N -1.977 117.840 119.800 0.028 0.000 2.376 45 Q HA -0.275 4.080 4.340 0.026 0.000 0.211 45 Q C 1.193 177.196 176.000 0.004 0.000 0.986 45 Q CA 2.636 58.452 55.803 0.021 0.000 0.886 45 Q CB 0.286 29.039 28.738 0.024 0.000 0.927 45 Q HN 0.731 8.899 8.270 0.045 0.129 0.457 46 T N -7.231 107.328 114.554 0.009 0.000 3.111 46 T HA 0.179 4.512 4.350 -0.028 0.000 0.284 46 T C 0.274 174.961 174.700 -0.021 0.000 0.983 46 T CA -0.286 61.829 62.100 0.025 0.000 0.900 46 T CB 1.315 70.242 68.868 0.098 0.000 1.132 46 T HN -0.613 7.555 8.240 -0.007 0.068 0.531 47 H N 0.673 119.611 119.070 -0.220 0.000 3.109 47 H HA 0.287 4.738 4.556 -0.175 0.000 0.248 47 H C 0.304 175.538 175.328 -0.156 0.000 1.177 47 H CA -0.216 55.687 56.048 -0.242 0.000 0.977 47 H CB 1.388 30.856 29.762 -0.491 0.000 2.165 47 H HN -0.131 7.996 8.280 -0.016 0.143 0.693 48 R N 1.661 122.149 120.500 -0.021 0.000 2.136 48 R HA -0.528 3.843 4.340 0.051 0.000 0.242 48 R C 1.499 177.805 176.300 0.010 0.000 1.131 48 R CA 5.218 61.330 56.100 0.020 0.000 0.937 48 R CB -0.582 29.733 30.300 0.025 0.000 0.863 48 R HN -0.467 7.783 8.270 -0.033 0.000 0.435 49 D N -5.487 114.903 120.400 -0.017 0.000 2.310 49 D HA -0.152 4.495 4.640 0.012 0.000 0.212 49 D C 0.750 177.034 176.300 -0.026 0.000 0.965 49 D CA 1.948 55.939 54.000 -0.015 0.000 0.879 49 D CB -1.176 39.605 40.800 -0.033 0.000 0.921 49 D HN 0.352 8.699 8.370 -0.040 0.000 0.510 50 Q N -4.457 115.327 119.800 -0.028 0.000 2.282 50 Q HA 0.041 4.376 4.340 -0.007 0.000 0.206 50 Q C -0.630 175.394 176.000 0.040 0.000 0.878 50 Q CA -0.585 55.222 55.803 0.007 0.000 0.944 50 Q CB 0.847 29.604 28.738 0.032 0.000 1.100 50 Q HN -0.114 7.922 8.270 -0.039 0.211 0.509 51 I N 0.169 120.759 120.570 0.033 0.000 2.325 51 I HA -0.174 4.072 4.170 0.126 0.000 0.291 51 I C -0.894 175.197 176.117 -0.043 0.000 1.019 51 I CA -2.370 58.969 61.300 0.065 0.000 1.302 51 I CB -1.329 36.745 38.000 0.123 0.000 1.401 51 I HN -0.731 7.320 8.210 0.016 0.169 0.485 52 D N 5.688 126.053 120.400 -0.060 0.000 2.271 52 D HA -0.008 4.530 4.640 -0.171 0.000 0.206 52 D C -0.780 175.420 176.300 -0.167 0.000 0.967 52 D CA 2.200 56.116 54.000 -0.140 0.000 0.867 52 D CB 1.937 42.650 40.800 -0.146 0.000 0.960 52 D HN 0.810 9.037 8.370 -0.021 0.131 0.509 53 C N -3.810 115.434 119.300 -0.094 0.000 3.113 53 C HA 0.321 4.878 4.460 -0.097 -0.155 0.376 53 C C -2.353 172.657 174.990 0.032 0.000 1.077 53 C CA -1.090 57.894 59.018 -0.056 0.000 1.253 53 C CB 3.058 30.768 27.740 -0.049 0.000 1.637 53 C HN -0.082 8.119 8.230 -0.047 0.000 0.535 54 L N 7.567 128.846 121.223 0.093 0.000 2.322 54 L HA 0.631 5.216 4.340 0.132 -0.166 0.281 54 L C -2.343 174.629 176.870 0.170 0.000 1.014 54 L CA -1.684 53.256 54.840 0.167 0.000 0.815 54 L CB 3.029 45.264 42.059 0.293 0.000 1.247 54 L HN 0.188 8.358 8.230 0.087 0.112 0.421 55 I N 5.952 126.600 120.570 0.130 0.000 2.336 55 I HA 0.237 4.593 4.170 0.098 -0.126 0.292 55 I C -1.365 174.810 176.117 0.097 0.000 0.991 55 I CA -0.399 60.959 61.300 0.096 0.000 1.227 55 I CB 0.775 38.804 38.000 0.049 0.000 1.366 55 I HN 0.510 8.671 8.210 0.110 0.115 0.466 56 L N 6.114 127.370 121.223 0.055 0.000 2.354 56 L HA 0.545 4.839 4.340 -0.077 0.000 0.264 56 L C -1.496 175.105 176.870 -0.447 0.000 1.008 56 L CA -1.396 53.378 54.840 -0.109 0.000 0.819 56 L CB 4.554 46.726 42.059 0.189 0.000 1.339 56 L HN 0.561 8.836 8.230 0.076 0.000 0.420 57 V N 0.075 119.460 119.914 -0.881 0.000 2.448 57 V HA 0.166 3.977 4.120 -0.515 0.000 0.295 57 V C -0.494 174.874 176.094 -1.211 0.000 1.025 57 V CA -0.793 61.022 62.300 -0.807 0.000 0.859 57 V CB 2.096 33.525 31.823 -0.657 0.000 0.988 57 V HN 0.342 7.884 8.190 -1.079 0.000 0.431 58 A N 7.668 130.059 122.820 -0.716 0.000 2.208 58 A HA -0.000 4.072 4.320 -0.412 0.000 0.209 58 A C 0.359 177.824 177.584 -0.198 0.000 1.161 58 A CA 1.532 53.347 52.037 -0.370 0.000 0.782 58 A CB 0.017 18.997 19.000 -0.035 0.000 0.816 58 A HN 0.918 8.694 8.150 -0.446 0.107 0.477 59 A N -3.435 119.221 122.820 -0.274 0.000 2.172 59 A HA -0.195 4.063 4.320 -0.104 0.000 0.216 59 A C -0.414 177.079 177.584 -0.152 0.000 1.154 59 A CA 0.682 52.617 52.037 -0.170 0.000 0.701 59 A CB -0.276 18.615 19.000 -0.183 0.000 0.789 59 A HN 0.347 8.220 8.150 -0.363 0.060 0.465 60 N N -1.021 117.545 118.700 -0.224 0.000 2.524 60 N HA 0.309 4.994 4.740 -0.091 0.000 0.283 60 N C -1.233 174.313 175.510 0.061 0.000 1.142 60 N CA -2.401 50.577 53.050 -0.120 0.000 0.984 60 N CB 0.765 39.055 38.487 -0.328 0.000 1.155 60 N HN -0.897 7.189 8.380 -0.381 0.066 0.467 61 P HA 0.036 4.503 4.420 0.079 0.000 0.211 61 P C 0.762 178.142 177.300 0.134 0.000 1.191 61 P CA 1.605 64.760 63.100 0.093 0.000 0.909 61 P CB 0.496 32.235 31.700 0.065 0.000 0.770 62 S N -0.170 115.629 115.700 0.166 0.000 2.660 62 S HA -0.048 4.477 4.470 0.092 0.000 0.228 62 S C 1.307 176.081 174.600 0.289 0.000 0.966 62 S CA 1.507 59.810 58.200 0.171 0.000 0.940 62 S CB -0.897 62.401 63.200 0.162 0.000 0.773 62 S HN 0.238 8.646 8.310 0.164 0.000 0.535 63 F N 4.335 124.402 119.950 0.194 0.000 2.065 63 F HA -0.370 4.587 4.527 0.718 0.000 0.298 63 F C 0.899 176.815 175.800 0.193 0.000 1.112 63 F CA 2.297 60.446 58.000 0.247 0.000 1.212 63 F CB -0.325 38.595 39.000 -0.133 0.000 0.975 63 F HN -0.313 8.000 8.300 0.369 0.209 0.476 64 R N -1.575 118.581 120.500 -0.573 0.000 2.105 64 R HA -0.407 3.306 4.340 -1.044 0.000 0.239 64 R C 2.144 178.257 176.300 -0.312 0.000 1.135 64 R CA 3.431 59.148 56.100 -0.638 0.000 0.967 64 R CB -1.002 29.097 30.300 -0.335 0.000 0.861 64 R HN -0.084 8.043 8.270 -0.239 0.000 0.442 65 A N -1.028 121.706 122.820 -0.143 0.000 1.898 65 A HA -0.187 4.065 4.320 -0.112 0.000 0.216 65 A C 1.988 179.512 177.584 -0.100 0.000 1.181 65 A CA 2.818 54.797 52.037 -0.097 0.000 0.620 65 A CB -0.807 18.169 19.000 -0.041 0.000 0.819 65 A HN -0.685 7.305 8.150 -0.084 0.110 0.442 66 V N -0.962 118.930 119.914 -0.037 0.000 2.358 66 V HA -0.371 3.672 4.120 -0.129 0.000 0.246 66 V C 2.196 178.214 176.094 -0.127 0.000 1.047 66 V CA 2.867 65.120 62.300 -0.077 0.000 1.035 66 V CB -0.618 31.182 31.823 -0.038 0.000 0.658 66 V HN -0.232 7.907 8.190 0.061 0.088 0.452 67 V N -0.972 118.824 119.914 -0.198 0.000 2.343 67 V HA -0.615 3.208 4.120 -0.494 0.000 0.247 67 V C 1.680 177.558 176.094 -0.361 0.000 1.051 67 V CA 4.943 66.977 62.300 -0.443 0.000 1.036 67 V CB -0.525 30.924 31.823 -0.623 0.000 0.654 67 V HN 0.009 8.078 8.190 -0.202 0.000 0.451 68 Q N -1.268 118.402 119.800 -0.217 0.000 2.226 68 Q HA -0.411 3.902 4.340 -0.045 0.000 0.204 68 Q C 2.034 178.028 176.000 -0.010 0.000 0.975 68 Q CA 2.793 58.545 55.803 -0.085 0.000 0.866 68 Q CB -0.825 27.868 28.738 -0.076 0.000 0.915 68 Q HN -0.095 8.040 8.270 -0.225 0.000 0.440 69 Q N 1.073 120.839 119.800 -0.057 0.000 2.084 69 Q HA -0.315 4.047 4.340 0.036 0.000 0.202 69 Q C 2.357 178.416 176.000 0.098 0.000 0.978 69 Q CA 3.425 59.237 55.803 0.015 0.000 0.844 69 Q CB -0.339 28.362 28.738 -0.061 0.000 0.898 69 Q HN -0.540 7.530 8.270 -0.112 0.133 0.426 70 L N -0.872 120.353 121.223 0.004 0.000 2.017 70 L HA -0.401 3.984 4.340 0.075 0.000 0.208 70 L C 2.039 178.988 176.870 0.131 0.000 1.073 70 L CA 3.813 58.684 54.840 0.052 0.000 0.745 70 L CB -0.059 41.980 42.059 -0.033 0.000 0.894 70 L HN -0.489 7.603 8.230 -0.088 0.085 0.432 71 C N -2.542 116.841 119.300 0.138 0.000 2.425 71 C HA -0.495 4.104 4.460 0.232 0.000 0.277 71 C C 2.178 177.270 174.990 0.171 0.000 1.280 71 C CA 4.800 63.936 59.018 0.196 0.000 1.744 71 C CB -0.814 27.045 27.740 0.198 0.000 1.989 71 C HN -0.498 7.759 8.230 0.044 0.000 0.491 72 F N 1.196 121.161 119.950 0.025 0.000 2.069 72 F HA -0.405 4.133 4.527 0.019 0.000 0.298 72 F C 1.029 176.842 175.800 0.021 0.000 1.113 72 F CA 3.146 61.155 58.000 0.015 0.000 1.214 72 F CB 0.064 39.061 39.000 -0.006 0.000 0.978 72 F HN 0.288 8.565 8.300 0.295 0.200 0.474 73 E N -3.746 116.469 120.200 0.025 0.000 2.268 73 E HA -0.129 4.081 4.350 -0.234 0.000 0.195 73 E C 1.113 177.669 176.600 -0.073 0.000 0.995 73 E CA 1.464 57.814 56.400 -0.083 0.000 0.836 73 E CB 1.001 30.735 29.700 0.056 0.000 0.763 73 E HN -0.170 8.328 8.360 0.231 0.000 0.491 74 G N -2.392 106.406 108.800 -0.002 0.000 2.168 74 G HA2 -0.360 3.686 3.960 0.040 0.000 0.197 74 G HA3 -0.360 3.596 3.960 -0.005 0.000 0.197 74 G C -0.778 174.179 174.900 0.095 0.000 0.997 74 G CA -0.107 45.011 45.100 0.029 0.000 0.658 74 G HN -0.317 7.845 8.290 0.045 0.156 0.513 75 V N 2.642 122.628 119.914 0.120 0.000 2.326 75 V HA -0.115 4.085 4.120 0.133 0.000 0.249 75 V C -1.539 174.715 176.094 0.267 0.000 1.114 75 V CA 1.095 63.491 62.300 0.159 0.000 1.028 75 V CB -0.667 31.237 31.823 0.135 0.000 1.170 75 V HN 0.072 8.281 8.190 0.107 0.044 0.494 76 V N 8.445 128.544 119.914 0.307 0.000 2.435 76 V HA 0.145 4.563 4.120 0.497 0.000 0.290 76 V C -0.983 175.372 176.094 0.434 0.000 1.030 76 V CA -0.683 61.901 62.300 0.473 0.000 0.881 76 V CB 1.846 33.956 31.823 0.479 0.000 0.983 76 V HN -0.475 7.873 8.190 0.264 0.000 0.445 77 V N -0.363 119.695 119.914 0.241 0.000 3.188 77 V HA 0.526 3.680 4.120 -1.610 0.000 0.305 77 V C -2.821 173.150 176.094 -0.206 0.000 1.232 77 V CA -4.655 57.343 62.300 -0.503 0.000 1.043 77 V CB 2.052 33.779 31.823 -0.162 0.000 1.068 77 V HN -0.421 7.942 8.190 0.289 0.000 0.439 78 P HA 0.028 4.510 4.420 0.104 0.000 0.267 78 P C -1.934 175.399 177.300 0.055 0.000 1.328 78 P CA 0.280 63.351 63.100 -0.049 0.000 0.990 78 P CB -2.051 29.582 31.700 -0.112 0.000 1.168 79 A N 5.299 128.235 122.820 0.194 0.000 2.305 79 A HA 0.747 5.392 4.320 0.197 -0.207 0.322 79 A C -1.269 176.437 177.584 0.203 0.000 1.187 79 A CA -2.013 50.157 52.037 0.221 0.000 0.825 79 A CB 2.778 21.947 19.000 0.283 0.000 1.164 79 A HN -0.156 8.214 8.150 0.367 0.000 0.498 80 I N 3.091 123.754 120.570 0.156 0.000 2.321 80 I HA 0.509 4.934 4.170 0.082 -0.207 0.291 80 I C -0.623 175.584 176.117 0.149 0.000 0.998 80 I CA -0.786 60.578 61.300 0.107 0.000 1.227 80 I CB 1.327 39.352 38.000 0.041 0.000 1.368 80 I HN 0.590 8.891 8.210 0.151 0.000 0.466 81 V N 8.527 128.568 119.914 0.211 0.000 2.439 81 V HA 0.297 4.651 4.120 0.123 -0.159 0.282 81 V C -0.791 175.360 176.094 0.096 0.000 1.039 81 V CA -0.876 61.542 62.300 0.196 0.000 0.913 81 V CB 1.105 33.153 31.823 0.374 0.000 0.983 81 V HN 1.078 9.304 8.190 0.240 0.108 0.460 82 V N 5.246 125.138 119.914 -0.036 0.000 2.612 82 V HA 0.670 5.020 4.120 0.003 -0.228 0.301 82 V C 0.806 176.851 176.094 -0.081 0.000 1.046 82 V CA -2.468 59.802 62.300 -0.050 0.000 0.946 82 V CB 0.791 32.556 31.823 -0.096 0.000 1.003 82 V HN 0.607 8.720 8.190 -0.128 0.000 0.459 83 G N 4.931 113.706 108.800 -0.042 0.000 2.175 83 G HA2 -0.456 3.483 3.960 -0.035 0.000 0.244 83 G HA3 -0.456 3.456 3.960 -0.080 0.000 0.244 83 G C -1.482 173.399 174.900 -0.031 0.000 0.982 83 G CA 0.260 45.331 45.100 -0.048 0.000 0.641 83 G HN 0.087 8.368 8.290 -0.014 0.000 0.527 84 D N 1.417 121.803 120.400 -0.023 0.000 2.339 84 D HA 0.051 4.655 4.640 -0.060 0.000 0.241 84 D C -0.074 176.191 176.300 -0.059 0.000 1.183 84 D CA -0.599 53.360 54.000 -0.068 0.000 0.859 84 D CB 0.310 41.014 40.800 -0.160 0.000 1.067 84 D HN -0.073 8.232 8.370 -0.001 0.064 0.484 85 R N 3.452 123.924 120.500 -0.048 0.000 2.637 85 R HA 0.020 4.357 4.340 -0.005 0.000 0.269 85 R C -0.579 175.702 176.300 -0.031 0.000 1.089 85 R CA -0.389 55.697 56.100 -0.023 0.000 1.177 85 R CB 0.965 31.256 30.300 -0.016 0.000 1.091 85 R HN 0.026 8.268 8.270 -0.046 0.000 0.540 86 D N 0.109 120.508 120.400 -0.001 0.000 2.453 86 D HA 0.261 4.899 4.640 -0.005 0.000 0.238 86 D C -0.954 175.354 176.300 0.012 0.000 1.088 86 D CA -0.277 53.729 54.000 0.010 0.000 0.854 86 D CB 0.389 41.214 40.800 0.042 0.000 1.076 86 D HN 0.106 8.482 8.370 0.010 0.000 0.533 87 S N 3.730 119.434 115.700 0.006 0.000 2.672 87 S HA 0.220 4.698 4.470 0.013 0.000 0.271 87 S C -0.554 174.051 174.600 0.009 0.000 1.171 87 S CA -1.164 57.041 58.200 0.009 0.000 0.817 87 S CB 1.423 64.625 63.200 0.004 0.000 1.150 87 S HN -0.464 7.936 8.310 -0.001 -0.091 0.478 88 E N -0.716 119.490 120.200 0.009 0.000 2.273 88 E HA -0.205 4.152 4.350 0.013 0.000 0.198 88 E C -0.851 175.754 176.600 0.008 0.000 1.002 88 E CA 1.317 57.723 56.400 0.010 0.000 0.828 88 E CB 0.018 29.723 29.700 0.009 0.000 0.747 88 E HN 0.243 8.609 8.360 0.009 0.000 0.491 89 D N -0.835 119.567 120.400 0.004 0.000 3.003 89 D HA -0.129 4.510 4.640 -0.001 0.000 0.223 89 D C -1.574 174.728 176.300 0.004 0.000 1.204 89 D CA 0.143 54.144 54.000 0.001 0.000 0.828 89 D CB -0.762 40.038 40.800 -0.001 0.000 0.918 89 D HN 0.119 8.435 8.370 0.003 0.056 0.401 90 P HA -0.079 4.344 4.420 0.006 0.000 0.213 90 P C -0.485 176.818 177.300 0.004 0.000 1.176 90 P CA 1.417 64.519 63.100 0.005 0.000 0.894 90 P CB 0.447 32.149 31.700 0.004 0.000 0.771 91 D N -2.093 118.309 120.400 0.003 0.000 2.325 91 D HA 0.129 4.771 4.640 0.004 0.000 0.225 91 D C -0.339 175.962 176.300 0.003 0.000 1.096 91 D CA 0.091 54.093 54.000 0.003 0.000 0.844 91 D CB 0.193 40.995 40.800 0.002 0.000 0.925 91 D HN 0.231 8.602 8.370 0.002 0.000 0.513 92 E N -1.668 118.533 120.200 0.002 0.000 2.293 92 E HA 0.300 4.651 4.350 0.003 0.000 0.270 92 E C -1.526 175.075 176.600 0.002 0.000 0.879 92 E CA -2.790 53.611 56.400 0.002 0.000 0.756 92 E CB 1.947 31.646 29.700 -0.001 0.000 1.208 92 E HN -0.578 7.690 8.360 0.002 0.093 0.428 93 P HA 0.036 4.462 4.420 0.009 0.000 0.200 93 P C -0.203 177.097 177.300 0.000 0.000 1.204 93 P CA 0.082 63.186 63.100 0.007 0.000 0.886 93 P CB 1.057 32.763 31.700 0.009 0.000 0.718 94 A N -2.699 120.121 122.820 0.001 0.000 2.765 94 A HA -0.422 3.895 4.320 -0.005 0.000 0.286 94 A C -0.740 176.821 177.584 -0.038 0.000 1.457 94 A CA 1.284 53.305 52.037 -0.028 0.000 0.899 94 A CB -1.401 17.563 19.000 -0.060 0.000 0.983 94 A HN 0.459 8.615 8.150 0.010 0.000 0.584 95 K N -2.084 118.327 120.400 0.019 0.000 2.054 95 K HA -0.132 4.217 4.320 0.048 0.000 0.207 95 K C -0.106 176.567 176.600 0.122 0.000 1.031 95 K CA 1.903 58.224 56.287 0.056 0.000 0.952 95 K CB 0.905 33.434 32.500 0.049 0.000 0.775 95 K HN 0.276 8.483 8.250 0.025 0.057 0.447 96 E N -5.668 114.601 120.200 0.114 0.000 2.948 96 E HA 0.260 4.954 4.350 0.218 -0.213 0.186 96 E C -1.276 175.405 176.600 0.135 0.000 0.951 96 E CA -0.197 56.297 56.400 0.156 0.000 1.308 96 E CB 0.140 29.915 29.700 0.125 0.000 1.037 96 E HN -0.023 8.386 8.360 0.082 0.000 0.469 97 Q N -1.339 118.518 119.800 0.095 0.000 2.391 97 Q HA -0.145 4.230 4.340 0.058 0.000 0.211 97 Q C 1.285 177.290 176.000 0.009 0.000 0.908 97 Q CA 1.357 57.189 55.803 0.049 0.000 0.920 97 Q CB 0.387 29.134 28.738 0.016 0.000 1.056 97 Q HN -0.209 8.112 8.270 0.086 0.000 0.523 98 L N -2.155 119.095 121.223 0.044 0.000 2.265 98 L HA -0.260 3.896 4.340 -0.306 0.000 0.215 98 L C 0.148 177.022 176.870 0.008 0.000 1.117 98 L CA 1.852 56.665 54.840 -0.045 0.000 0.782 98 L CB -0.016 42.174 42.059 0.217 0.000 0.914 98 L HN -0.063 8.227 8.230 0.099 0.000 0.441 99 Y N -4.858 115.427 120.300 -0.025 0.000 2.376 99 Y HA -0.099 4.373 4.550 -0.129 0.000 0.282 99 Y C -2.207 173.700 175.900 0.011 0.000 1.634 99 Y CA -1.027 57.013 58.100 -0.100 0.000 1.066 99 Y CB 0.492 38.839 38.460 -0.189 0.000 4.038 99 Y HN -0.982 7.472 8.280 0.221 -0.041 0.242 100 H N -3.304 115.923 119.070 0.263 0.000 2.509 100 H HA 0.351 5.144 4.556 0.128 -0.160 0.360 100 H C 1.395 176.749 175.328 0.044 0.000 1.398 100 H CA -2.736 53.354 56.048 0.071 0.000 1.429 100 H CB 0.747 30.457 29.762 -0.086 0.000 1.611 100 H HN 0.096 7.649 8.280 -1.212 0.000 0.606 101 S N -0.965 114.842 115.700 0.177 0.000 2.562 101 S HA -0.112 4.446 4.470 0.146 0.000 0.221 101 S C 0.407 174.977 174.600 -0.051 0.000 0.975 101 S CA 1.668 59.917 58.200 0.081 0.000 0.918 101 S CB 0.558 63.778 63.200 0.032 0.000 0.772 101 S HN -0.186 8.203 8.310 0.132 0.000 0.531 102 A N -0.132 122.510 122.820 -0.297 0.000 2.072 102 A HA 0.069 4.247 4.320 -0.236 0.000 0.216 102 A C -0.591 176.822 177.584 -0.285 0.000 1.156 102 A CA 0.023 51.823 52.037 -0.395 0.000 0.701 102 A CB 0.204 18.822 19.000 -0.636 0.000 0.816 102 A HN -0.370 7.459 8.150 -0.448 0.053 0.458 103 E N -0.844 119.307 120.200 -0.082 0.000 2.608 103 E HA -0.216 4.508 4.350 0.308 -0.189 0.259 103 E C -0.544 175.985 176.600 -0.119 0.000 0.951 103 E CA 0.264 56.787 56.400 0.205 0.000 0.945 103 E CB -0.093 29.862 29.700 0.425 0.000 0.916 103 E HN -0.653 7.718 8.360 0.075 0.034 0.477 104 L N 4.435 125.577 121.223 -0.134 0.000 2.360 104 L HA 0.288 4.320 4.340 -0.513 0.000 0.271 104 L C -0.694 176.023 176.870 -0.255 0.000 1.057 104 L CA -1.061 53.588 54.840 -0.319 0.000 0.803 104 L CB 3.238 45.195 42.059 -0.169 0.000 1.207 104 L HN 0.039 8.262 8.230 -0.012 0.000 0.445 105 H N 0.154 119.248 119.070 0.040 0.000 2.472 105 H HA 0.707 5.483 4.556 0.055 -0.186 0.338 105 H C -0.656 174.681 175.328 0.014 0.000 1.133 105 H CA -1.296 54.776 56.048 0.041 0.000 1.216 105 H CB 2.225 32.018 29.762 0.051 0.000 1.497 105 H HN 0.001 8.042 8.280 -0.398 0.000 0.500 106 L N 1.932 123.233 121.223 0.130 0.000 2.385 106 L HA 0.374 4.749 4.340 0.058 0.000 0.273 106 L C -1.348 175.556 176.870 0.057 0.000 0.990 106 L CA -1.907 52.971 54.840 0.062 0.000 0.821 106 L CB 3.983 46.053 42.059 0.018 0.000 1.279 106 L HN 0.588 8.801 8.230 0.142 0.102 0.412 107 G N 4.252 113.088 108.800 0.060 0.000 2.484 107 G HA2 -0.128 3.862 3.960 0.050 0.000 0.235 107 G HA3 -0.128 3.872 3.960 0.067 0.000 0.235 107 G C 1.511 176.437 174.900 0.044 0.000 1.282 107 G CA -0.291 44.842 45.100 0.056 0.000 0.857 107 G HN 0.247 8.578 8.290 0.067 0.000 0.571 108 I N 1.500 122.095 120.570 0.042 0.000 2.179 108 I HA -0.508 3.663 4.170 0.002 0.000 0.242 108 I C 1.412 177.577 176.117 0.081 0.000 1.088 108 I CA 3.063 64.384 61.300 0.034 0.000 1.357 108 I CB 0.071 38.085 38.000 0.024 0.000 1.051 108 I HN 0.344 8.577 8.210 0.039 0.000 0.409 109 H N -2.031 117.033 119.070 -0.009 0.000 2.556 109 H HA -0.105 4.445 4.556 -0.010 0.000 0.268 109 H C 0.134 175.465 175.328 0.005 0.000 0.996 109 H CA 0.929 56.974 56.048 -0.005 0.000 1.157 109 H CB -0.339 29.421 29.762 -0.003 0.000 1.355 109 H HN 0.259 8.651 8.280 0.188 0.000 0.597 110 Q N -1.417 118.383 119.800 0.001 0.000 2.242 110 Q HA 0.096 4.394 4.340 -0.070 0.000 0.246 110 Q C -1.400 174.579 176.000 -0.035 0.000 0.883 110 Q CA -0.990 54.796 55.803 -0.027 0.000 0.984 110 Q CB -0.093 28.668 28.738 0.037 0.000 1.096 110 Q HN -0.522 7.554 8.270 0.053 0.226 0.452 111 L N 0.438 121.620 121.223 -0.068 0.000 2.515 111 L HA -0.228 4.095 4.340 -0.029 0.000 0.281 111 L C -0.552 176.286 176.870 -0.053 0.000 1.131 111 L CA 1.293 56.103 54.840 -0.050 0.000 0.905 111 L CB -1.794 40.233 42.059 -0.053 0.000 1.246 111 L HN -0.474 7.594 8.230 -0.104 0.099 0.463 112 E N -0.809 119.378 120.200 -0.021 0.000 1.237 112 E HA -0.029 4.305 4.350 -0.026 0.000 0.205 112 E C 0.029 176.657 176.600 0.047 0.000 0.979 112 E CA 0.199 56.593 56.400 -0.010 0.000 0.945 112 E CB 0.221 29.905 29.700 -0.026 0.000 4.739 112 E HN -0.200 8.157 8.360 -0.007 0.000 0.646 113 Q N -0.439 119.417 119.800 0.092 0.000 2.444 113 Q HA -0.084 4.524 4.340 0.447 0.000 0.206 113 Q C 1.625 177.635 176.000 0.016 0.000 0.948 113 Q CA 1.727 57.672 55.803 0.237 0.000 0.946 113 Q CB 0.169 29.079 28.738 0.287 0.000 1.027 113 Q HN -0.635 7.670 8.270 0.059 0.000 0.513 114 L N 0.097 121.315 121.223 -0.008 0.000 2.043 114 L HA -0.347 3.959 4.340 -0.057 0.000 0.212 114 L C 0.089 176.957 176.870 -0.003 0.000 1.075 114 L CA 6.258 61.082 54.840 -0.028 0.000 0.752 114 L CB -2.885 39.171 42.059 -0.004 0.000 0.891 114 L HN 0.339 8.492 8.230 0.007 0.081 0.432 115 P HA -0.125 4.382 4.420 0.145 0.000 0.215 115 P C 1.320 178.689 177.300 0.116 0.000 1.157 115 P CA 2.660 65.791 63.100 0.052 0.000 0.859 115 P CB -0.495 31.153 31.700 -0.086 0.000 0.786 116 Y N -1.697 118.618 120.300 0.024 0.000 2.293 116 Y HA -0.240 4.332 4.550 0.037 0.000 0.291 116 Y C 1.640 177.562 175.900 0.036 0.000 1.137 116 Y CA 2.021 60.138 58.100 0.028 0.000 1.202 116 Y CB -0.943 37.522 38.460 0.008 0.000 0.990 116 Y HN -0.068 8.351 8.280 0.232 0.000 0.537 117 Q N -0.634 118.774 119.800 -0.654 0.000 2.083 117 Q HA -0.331 3.501 4.340 -0.846 0.000 0.198 117 Q C 2.503 178.370 176.000 -0.222 0.000 0.969 117 Q CA 2.784 58.225 55.803 -0.602 0.000 0.838 117 Q CB -0.130 28.356 28.738 -0.419 0.000 0.900 117 Q HN 0.940 8.752 8.270 -0.388 0.226 0.436 118 V N 2.708 122.573 119.914 -0.081 0.000 2.255 118 V HA -0.509 3.606 4.120 -0.008 0.000 0.247 118 V C 2.036 178.134 176.094 0.007 0.000 1.051 118 V CA 4.702 67.007 62.300 0.010 0.000 1.018 118 V CB -0.105 31.803 31.823 0.142 0.000 0.641 118 V HN 0.880 8.813 8.190 -0.063 0.220 0.445 119 D N -0.789 119.639 120.400 0.045 0.000 2.097 119 D HA -0.315 4.352 4.640 0.045 0.000 0.195 119 D C 2.210 178.524 176.300 0.023 0.000 0.989 119 D CA 3.595 57.627 54.000 0.052 0.000 0.827 119 D CB -0.694 40.168 40.800 0.103 0.000 0.966 119 D HN -0.155 8.260 8.370 0.075 0.000 0.456 120 A N -0.801 122.014 122.820 -0.008 0.000 1.902 120 A HA -0.228 4.106 4.320 0.023 0.000 0.217 120 A C 2.051 179.611 177.584 -0.039 0.000 1.181 120 A CA 3.013 55.037 52.037 -0.022 0.000 0.623 120 A CB -0.693 18.250 19.000 -0.096 0.000 0.818 120 A HN -0.216 7.912 8.150 -0.036 0.000 0.443 121 A N -0.846 121.936 122.820 -0.062 0.000 1.930 121 A HA -0.247 4.038 4.320 -0.059 0.000 0.217 121 A C 1.960 179.545 177.584 0.001 0.000 1.175 121 A CA 2.732 54.743 52.037 -0.044 0.000 0.627 121 A CB -0.435 18.539 19.000 -0.045 0.000 0.815 121 A HN 0.686 8.575 8.150 -0.087 0.209 0.443 122 L N -0.762 120.462 121.223 0.001 0.000 2.017 122 L HA -0.451 3.900 4.340 0.017 0.000 0.208 122 L C 2.343 179.259 176.870 0.077 0.000 1.073 122 L CA 3.591 58.448 54.840 0.028 0.000 0.745 122 L CB -0.261 41.797 42.059 -0.000 0.000 0.894 122 L HN 0.401 8.418 8.230 -0.011 0.206 0.432 123 A N -1.996 120.849 122.820 0.042 0.000 1.908 123 A HA -0.427 3.918 4.320 0.042 0.000 0.218 123 A C 2.037 179.634 177.584 0.021 0.000 1.181 123 A CA 3.298 55.356 52.037 0.035 0.000 0.627 123 A CB -1.069 17.945 19.000 0.023 0.000 0.818 123 A HN -0.127 8.040 8.150 0.028 0.000 0.445 124 E N -0.441 119.762 120.200 0.006 0.000 2.077 124 E HA -0.315 4.004 4.350 -0.052 0.000 0.193 124 E C 1.877 178.445 176.600 -0.054 0.000 0.989 124 E CA 2.695 59.072 56.400 -0.039 0.000 0.800 124 E CB -0.172 29.489 29.700 -0.066 0.000 0.746 124 E HN -0.567 7.790 8.360 0.005 0.006 0.452 125 F N 0.444 120.297 119.950 -0.161 0.000 2.134 125 F HA -0.356 4.007 4.527 -0.273 0.000 0.299 125 F C 1.442 177.175 175.800 -0.112 0.000 1.097 125 F CA 3.750 61.640 58.000 -0.182 0.000 1.264 125 F CB 0.273 39.187 39.000 -0.145 0.000 1.001 125 F HN -0.135 8.183 8.300 0.148 0.071 0.479 126 L N -2.275 118.996 121.223 0.079 0.000 2.093 126 L HA -0.436 3.902 4.340 -0.003 0.000 0.208 126 L C 1.972 178.779 176.870 -0.105 0.000 1.085 126 L CA 2.784 57.624 54.840 -0.001 0.000 0.755 126 L CB -0.399 41.704 42.059 0.073 0.000 0.904 126 L HN -0.108 8.231 8.230 0.181 0.000 0.435 127 R N -1.451 118.995 120.500 -0.091 0.000 2.092 127 R HA -0.261 4.037 4.340 -0.071 0.000 0.231 127 R C 1.679 177.894 176.300 -0.142 0.000 1.119 127 R CA 2.865 58.909 56.100 -0.093 0.000 0.970 127 R CB 0.501 30.760 30.300 -0.068 0.000 0.864 127 R HN -0.245 7.989 8.270 -0.059 0.000 0.440 128 L N -3.465 117.631 121.223 -0.212 0.000 2.554 128 L HA 0.051 4.289 4.340 -0.169 0.000 0.225 128 L C -0.649 176.019 176.870 -0.338 0.000 1.104 128 L CA -0.244 54.453 54.840 -0.238 0.000 0.866 128 L CB 0.493 42.405 42.059 -0.246 0.000 1.047 128 L HN -0.486 7.606 8.230 -0.230 0.000 0.468 129 A N 0.404 122.926 122.820 -0.497 0.000 2.548 129 A HA -0.078 3.878 4.320 -0.776 -0.101 0.247 129 A C -1.759 175.650 177.584 -0.292 0.000 1.067 129 A CA -1.192 50.479 52.037 -0.611 0.000 0.757 129 A CB -0.538 18.022 19.000 -0.733 0.000 0.996 129 A HN -0.396 7.235 8.150 -0.480 0.231 0.504 130 P HA 0.077 4.283 4.420 -0.357 0.000 0.280 130 P C -1.313 175.847 177.300 -0.234 0.000 1.300 130 P CA -0.839 62.116 63.100 -0.241 0.000 0.785 130 P CB 0.226 31.867 31.700 -0.099 0.000 0.874 131 V N -0.393 119.311 119.914 -0.349 0.000 3.139 131 V HA -0.157 3.888 4.120 -0.220 -0.057 0.307 131 V C -0.018 176.038 176.094 -0.064 0.000 1.095 131 V CA -1.559 60.600 62.300 -0.235 0.000 1.160 131 V CB 0.512 32.114 31.823 -0.369 0.000 1.003 131 V HN -0.131 7.710 8.190 -0.582 0.000 0.489 132 E N 2.463 122.650 120.200 -0.022 0.000 2.159 132 E HA -0.051 4.318 4.350 0.032 0.000 0.272 132 E C 0.301 176.974 176.600 0.122 0.000 1.138 132 E CA 0.478 56.902 56.400 0.040 0.000 0.915 132 E CB -0.683 29.034 29.700 0.029 0.000 1.028 132 E HN 0.255 8.584 8.360 -0.051 0.000 0.423 133 T N 1.076 115.719 114.554 0.149 0.000 3.065 133 T HA -0.102 4.426 4.350 0.296 0.000 0.252 133 T C -0.055 174.743 174.700 0.163 0.000 1.099 133 T CA 0.550 62.783 62.100 0.222 0.000 1.063 133 T CB 0.691 69.708 68.868 0.248 0.000 0.948 133 T HN 0.254 8.562 8.240 0.114 0.000 0.506 134 M N -4.374 115.294 119.600 0.114 0.000 2.856 134 M HA -0.296 4.226 4.480 0.070 0.000 0.189 134 M C -1.439 174.914 176.300 0.090 0.000 0.612 134 M CA 0.763 56.115 55.300 0.087 0.000 0.673 134 M CB -1.817 30.832 32.600 0.082 0.000 2.440 134 M HN -0.011 8.294 8.290 0.101 0.046 0.437 135 A N 0.000 122.887 122.820 0.112 0.000 2.254 135 A HA 0.000 4.396 4.320 0.126 0.000 0.244 135 A CA 0.000 52.118 52.037 0.135 0.000 0.836 135 A CB 0.000 19.079 19.000 0.132 0.000 0.831 135 A HN 0.000 8.168 8.150 0.121 0.054 0.486