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 1tum_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKLQIAVGI IRNENNEIFI TRRAADAHMA NKLEFPGGKI EMGETPEQAV DATA SEQUENCE VRELQEEVGI TPQHFSLFEK LEYEFPDRHI TLWFWLVERW EGEPWGKEGQ DATA SEQUENCE PGEWMSLVGL NADDFPPANE PVIAKLKRL 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 4.364 4.480 -0.194 0.000 0.227 1 M C 0.000 176.223 176.300 -0.129 0.000 1.140 1 M CA 0.000 55.213 55.300 -0.145 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.072 0.000 1.302 2 K N 1.341 121.650 120.400 -0.152 0.000 2.533 2 K HA 0.341 4.629 4.320 -0.054 0.000 0.284 2 K C -2.583 174.001 176.600 -0.027 0.000 1.025 2 K CA -0.869 55.379 56.287 -0.064 0.000 0.900 2 K CB 2.668 35.158 32.500 -0.017 0.000 1.519 2 K HN -0.436 7.686 8.250 -0.215 0.000 0.432 3 K N 0.358 120.783 120.400 0.041 0.000 2.532 3 K HA 0.854 5.503 4.320 0.164 -0.231 0.265 3 K C -2.143 174.522 176.600 0.110 0.000 0.948 3 K CA -1.003 55.353 56.287 0.115 0.000 0.842 3 K CB 2.983 35.565 32.500 0.136 0.000 1.392 3 K HN -0.025 8.245 8.250 0.033 0.000 0.436 4 L N 0.281 121.585 121.223 0.136 0.000 2.582 4 L HA 0.481 4.890 4.340 0.114 0.000 0.257 4 L C -3.292 173.674 176.870 0.160 0.000 0.974 4 L CA -0.934 53.982 54.840 0.127 0.000 0.851 4 L CB 3.270 45.392 42.059 0.105 0.000 1.424 4 L HN 0.308 8.634 8.230 0.160 0.000 0.412 5 Q N -0.024 119.884 119.800 0.180 0.000 2.416 5 Q HA 0.286 4.898 4.340 0.234 -0.131 0.279 5 Q C -1.864 174.270 176.000 0.223 0.000 1.101 5 Q CA -1.048 54.912 55.803 0.263 0.000 0.830 5 Q CB 3.541 32.556 28.738 0.461 0.000 1.402 5 Q HN 0.414 8.774 8.270 0.150 0.000 0.445 6 I N 1.587 122.312 120.570 0.258 0.000 2.411 6 I HA 0.153 4.461 4.170 0.114 -0.069 0.284 6 I C -1.123 175.107 176.117 0.188 0.000 1.012 6 I CA -1.003 60.391 61.300 0.158 0.000 1.119 6 I CB 2.153 40.213 38.000 0.100 0.000 1.261 6 I HN 0.458 8.774 8.210 0.315 0.083 0.448 7 A N 9.345 132.231 122.820 0.110 0.000 3.077 7 A HA 0.057 4.554 4.320 0.295 0.000 0.255 7 A C -0.736 176.885 177.584 0.061 0.000 1.728 7 A CA -0.422 51.681 52.037 0.110 0.000 1.383 7 A CB -1.829 17.124 19.000 -0.078 0.000 1.097 7 A HN 0.624 8.853 8.150 0.052 -0.048 0.634 8 V N 1.820 121.754 119.914 0.033 0.000 2.261 8 V HA 0.100 4.480 4.120 0.004 -0.258 0.235 8 V C 0.717 176.844 176.094 0.055 0.000 1.044 8 V CA 0.233 62.523 62.300 -0.018 0.000 1.007 8 V CB 1.082 32.827 31.823 -0.129 0.000 0.647 8 V HN -0.253 7.886 8.190 0.014 0.060 0.462 9 G N -0.265 108.538 108.800 0.006 0.000 2.694 9 G HA2 -0.308 3.658 3.960 0.251 0.000 0.247 9 G HA3 -0.308 3.959 3.960 0.390 -0.073 0.247 9 G C -0.766 174.285 174.900 0.252 0.000 0.989 9 G CA -0.289 44.950 45.100 0.232 0.000 1.252 9 G HN -0.649 7.470 8.290 -0.285 0.000 0.483 10 I N -0.019 120.702 120.570 0.251 0.000 3.366 10 I HA -0.156 4.258 4.170 0.406 0.000 0.283 10 I C -0.014 176.343 176.117 0.401 0.000 1.290 10 I CA 0.124 61.649 61.300 0.374 0.000 1.353 10 I CB 0.483 38.746 38.000 0.439 0.000 1.343 10 I HN -0.357 7.968 8.210 0.191 0.000 0.607 11 I N -5.537 115.325 120.570 0.487 0.000 2.796 11 I HA 0.462 5.130 4.170 0.477 -0.212 0.279 11 I C -0.787 175.678 176.117 0.580 0.000 1.289 11 I CA -1.410 60.233 61.300 0.571 0.000 1.021 11 I CB -0.190 38.262 38.000 0.753 0.000 1.414 11 I HN -0.022 8.500 8.210 0.520 0.000 0.562 12 R N 4.257 124.974 120.500 0.361 0.000 2.390 12 R HA 0.187 4.947 4.340 0.346 -0.211 0.291 12 R C -0.903 175.460 176.300 0.104 0.000 1.070 12 R CA -0.481 55.774 56.100 0.259 0.000 1.014 12 R CB 0.425 30.823 30.300 0.164 0.000 1.007 12 R HN 0.113 8.560 8.270 0.295 0.000 0.466 13 N N 1.310 119.997 118.700 -0.022 0.000 1.899 13 N HA 0.015 4.666 4.740 -0.149 0.000 0.223 13 N C -0.412 174.951 175.510 -0.245 0.000 1.411 13 N CA 1.260 54.169 53.050 -0.236 0.000 0.737 13 N CB 1.652 39.771 38.487 -0.613 0.000 1.100 13 N HN 0.444 8.812 8.380 0.055 0.045 0.527 14 E N -0.928 119.190 120.200 -0.135 0.000 2.216 14 E HA -0.163 4.078 4.350 -0.182 0.000 0.192 14 E C -0.946 175.612 176.600 -0.070 0.000 0.973 14 E CA 2.073 58.401 56.400 -0.120 0.000 0.851 14 E CB 0.428 30.092 29.700 -0.060 0.000 0.804 14 E HN -0.152 8.273 8.360 -0.045 -0.092 0.477 15 N N -4.584 114.097 118.700 -0.032 0.000 2.297 15 N HA -0.104 4.616 4.740 -0.033 0.000 0.311 15 N C -1.826 173.686 175.510 0.004 0.000 0.755 15 N CA 1.234 54.274 53.050 -0.017 0.000 0.725 15 N CB 0.711 39.196 38.487 -0.002 0.000 2.195 15 N HN -0.326 8.132 8.380 -0.013 -0.087 1.138 16 N N -3.008 115.713 118.700 0.036 0.000 2.471 16 N HA 0.036 4.809 4.740 0.056 0.000 0.264 16 N C -2.093 173.495 175.510 0.130 0.000 1.493 16 N CA 0.209 53.299 53.050 0.066 0.000 0.932 16 N CB 0.364 38.885 38.487 0.056 0.000 1.405 16 N HN -0.228 8.178 8.380 0.043 0.000 0.505 17 E N -0.056 120.228 120.200 0.141 0.000 2.001 17 E HA 0.289 5.090 4.350 0.249 -0.302 0.279 17 E C 0.209 177.046 176.600 0.396 0.000 1.045 17 E CA -1.994 54.556 56.400 0.249 0.000 0.833 17 E CB -0.530 29.307 29.700 0.227 0.000 1.077 17 E HN -0.303 8.266 8.360 0.080 -0.161 0.397 18 I N -0.287 120.533 120.570 0.417 0.000 2.532 18 I HA 0.232 5.000 4.170 0.597 -0.240 0.292 18 I C -0.259 176.215 176.117 0.595 0.000 1.014 18 I CA -2.564 59.052 61.300 0.525 0.000 1.340 18 I CB 0.705 38.983 38.000 0.462 0.000 1.422 18 I HN -0.382 8.037 8.210 0.348 0.000 0.528 19 F N 5.372 125.608 119.950 0.476 0.000 2.869 19 F HA 0.027 4.815 4.527 0.256 -0.107 0.298 19 F C -1.615 174.282 175.800 0.162 0.000 1.235 19 F CA -1.307 56.852 58.000 0.266 0.000 1.402 19 F CB -1.237 37.828 39.000 0.108 0.000 1.142 19 F HN -0.121 8.658 8.300 0.798 0.000 0.529 20 I N -0.164 120.457 120.570 0.084 0.000 2.764 20 I HA 0.008 4.220 4.170 0.071 0.000 0.294 20 I C -0.501 175.480 176.117 -0.227 0.000 1.045 20 I CA -1.555 59.748 61.300 0.004 0.000 1.340 20 I CB 1.713 39.788 38.000 0.126 0.000 1.436 20 I HN -0.582 7.639 8.210 0.216 0.119 0.567 21 T N 7.474 121.899 114.554 -0.216 0.000 2.800 21 T HA -0.240 3.972 4.350 -0.314 -0.051 0.266 21 T C -0.276 174.278 174.700 -0.242 0.000 0.939 21 T CA 1.056 63.007 62.100 -0.249 0.000 1.199 21 T CB -1.026 67.733 68.868 -0.181 0.000 0.899 21 T HN 0.162 8.321 8.240 -0.136 0.000 0.555 22 R N 9.799 130.159 120.500 -0.235 0.000 3.070 22 R HA 0.223 4.430 4.340 -0.221 0.000 0.252 22 R C -1.303 174.904 176.300 -0.155 0.000 1.370 22 R CA -2.801 53.185 56.100 -0.191 0.000 1.482 22 R CB -0.938 29.279 30.300 -0.139 0.000 1.220 22 R HN -0.381 7.847 8.270 -0.271 -0.121 0.622 23 R N -0.034 120.377 120.500 -0.148 0.000 2.590 23 R HA -0.434 3.843 4.340 -0.105 0.000 0.245 23 R C -0.459 175.780 176.300 -0.102 0.000 0.853 23 R CA 1.017 57.050 56.100 -0.111 0.000 0.659 23 R CB -3.186 27.059 30.300 -0.091 0.000 1.580 23 R HN -0.268 7.902 8.270 -0.167 0.000 0.531 24 A N -0.317 122.434 122.820 -0.115 0.000 1.915 24 A HA -0.320 4.103 4.320 -0.122 -0.177 0.220 24 A C -0.019 177.521 177.584 -0.074 0.000 1.198 24 A CA 1.983 53.955 52.037 -0.107 0.000 0.647 24 A CB 0.060 18.994 19.000 -0.111 0.000 0.825 24 A HN 0.160 8.234 8.150 -0.127 0.000 0.456 25 A N -1.690 121.093 122.820 -0.063 0.000 2.322 25 A HA 0.095 4.391 4.320 -0.040 0.000 0.269 25 A C -1.085 176.472 177.584 -0.044 0.000 1.094 25 A CA -1.108 50.902 52.037 -0.045 0.000 0.807 25 A CB 0.830 19.808 19.000 -0.036 0.000 1.047 25 A HN -0.467 7.645 8.150 -0.067 -0.002 0.487 26 D N 0.341 120.719 120.400 -0.038 0.000 2.389 26 D HA -0.195 4.414 4.640 -0.052 0.000 0.263 26 D C -0.829 175.446 176.300 -0.042 0.000 1.255 26 D CA 1.193 55.165 54.000 -0.046 0.000 0.914 26 D CB 0.101 40.873 40.800 -0.047 0.000 1.116 26 D HN 0.034 8.385 8.370 -0.032 0.000 0.502 27 A N 3.914 126.706 122.820 -0.047 0.000 2.312 27 A HA 0.143 4.467 4.320 0.006 0.000 0.328 27 A C -0.862 176.708 177.584 -0.023 0.000 1.158 27 A CA -0.837 51.188 52.037 -0.019 0.000 0.821 27 A CB 2.675 21.659 19.000 -0.025 0.000 1.170 27 A HN 0.058 8.175 8.150 -0.056 0.000 0.490 28 H N 0.783 119.839 119.070 -0.023 0.000 2.502 28 H HA -0.098 4.450 4.556 -0.014 0.000 0.283 28 H C 0.342 175.659 175.328 -0.018 0.000 1.015 28 H CA 1.157 57.195 56.048 -0.017 0.000 1.298 28 H CB 0.628 30.382 29.762 -0.014 0.000 1.411 28 H HN 0.329 8.700 8.280 0.152 0.000 0.556 29 M N -1.048 118.606 119.600 0.090 0.000 2.474 29 M HA 0.078 4.595 4.480 0.062 0.000 0.238 29 M C -1.530 174.767 176.300 -0.004 0.000 1.111 29 M CA -0.919 54.407 55.300 0.043 0.000 1.025 29 M CB 1.141 33.755 32.600 0.024 0.000 1.348 29 M HN -0.588 7.711 8.290 0.077 0.037 0.579 30 A N -4.591 118.218 122.820 -0.019 0.000 2.502 30 A HA 0.246 4.528 4.320 -0.063 0.000 0.253 30 A C -1.164 176.375 177.584 -0.075 0.000 0.938 30 A CA 0.700 52.709 52.037 -0.047 0.000 1.086 30 A CB 0.462 19.447 19.000 -0.026 0.000 1.176 30 A HN 0.238 8.382 8.150 -0.011 0.000 0.499 31 N N -1.117 117.540 118.700 -0.071 0.000 2.276 31 N HA 0.019 4.774 4.740 -0.099 -0.075 0.212 31 N C 0.469 175.880 175.510 -0.165 0.000 1.127 31 N CA -0.402 52.593 53.050 -0.093 0.000 0.834 31 N CB 0.097 38.564 38.487 -0.033 0.000 1.014 31 N HN 0.104 8.454 8.380 -0.050 0.000 0.491 32 K N 1.338 121.626 120.400 -0.186 0.000 2.968 32 K HA -0.040 4.177 4.320 -0.172 0.000 0.249 32 K C -1.142 175.242 176.600 -0.361 0.000 1.062 32 K CA -0.306 55.854 56.287 -0.211 0.000 1.215 32 K CB -1.164 31.243 32.500 -0.156 0.000 1.097 32 K HN -0.132 7.934 8.250 -0.156 0.091 0.462 33 L N 0.481 121.352 121.223 -0.587 0.000 2.321 33 L HA 0.262 4.269 4.340 -0.783 -0.137 0.272 33 L C -0.773 175.517 176.870 -0.966 0.000 1.050 33 L CA -0.760 53.417 54.840 -1.105 0.000 0.893 33 L CB -0.475 40.148 42.059 -2.394 0.000 1.272 33 L HN -0.595 7.218 8.230 -0.510 0.111 0.435 34 E N 5.388 125.263 120.200 -0.542 0.000 3.281 34 E HA 0.047 4.158 4.350 -0.398 0.000 0.467 34 E C -1.007 175.235 176.600 -0.597 0.000 0.293 34 E CA -0.448 55.708 56.400 -0.407 0.000 2.729 34 E CB 1.810 31.429 29.700 -0.135 0.000 2.276 34 E HN -0.140 7.972 8.360 -0.415 0.000 0.424 35 F N -3.824 116.241 119.950 0.193 0.000 2.622 35 F HA 0.302 4.988 4.527 0.264 0.000 0.318 35 F C -2.448 173.405 175.800 0.087 0.000 1.135 35 F CA -2.910 55.204 58.000 0.190 0.000 1.015 35 F CB 2.487 41.582 39.000 0.159 0.000 1.275 35 F HN -0.289 8.069 8.300 0.096 0.000 0.457 36 P HA -0.014 4.644 4.420 0.148 -0.150 0.262 36 P C -0.949 176.425 177.300 0.125 0.000 1.455 36 P CA -0.217 62.999 63.100 0.192 0.000 1.217 36 P CB -0.771 31.073 31.700 0.240 0.000 1.625 37 G N 2.403 111.265 108.800 0.103 0.000 2.413 37 G HA2 -0.279 3.709 3.960 0.047 0.000 0.300 37 G HA3 -0.279 3.722 3.960 0.068 0.000 0.300 37 G C 0.359 175.275 174.900 0.027 0.000 1.370 37 G CA 0.078 45.215 45.100 0.062 0.000 1.110 37 G HN -0.290 8.068 8.290 0.114 0.000 0.596 38 G N -5.032 103.777 108.800 0.014 0.000 3.751 38 G HA2 -0.133 4.236 3.960 -0.027 0.000 0.216 38 G HA3 -0.133 3.794 3.960 -0.055 0.000 0.216 38 G C -1.933 172.953 174.900 -0.024 0.000 0.911 38 G CA 0.032 45.117 45.100 -0.025 0.000 0.869 38 G HN -0.132 8.176 8.290 0.029 0.000 0.462 39 K N -0.869 119.535 120.400 0.007 0.000 6.568 39 K HA -0.398 4.198 4.320 0.054 -0.244 0.743 39 K C -1.807 174.778 176.600 -0.026 0.000 1.943 39 K CA 0.185 56.481 56.287 0.016 0.000 1.677 39 K CB -1.034 31.473 32.500 0.010 0.000 1.940 39 K HN -0.349 7.946 8.250 0.026 -0.030 0.318 40 I N 5.089 125.647 120.570 -0.020 0.000 2.441 40 I HA 0.044 4.115 4.170 -0.165 0.000 0.287 40 I C -1.338 174.722 176.117 -0.095 0.000 1.049 40 I CA -0.602 60.623 61.300 -0.124 0.000 1.381 40 I CB 0.650 38.494 38.000 -0.260 0.000 1.409 40 I HN -0.314 7.957 8.210 0.051 -0.030 0.523 41 E N 4.608 124.735 120.200 -0.122 0.000 1.845 41 E HA -0.032 4.275 4.350 -0.072 0.000 0.211 41 E C -0.566 175.975 176.600 -0.098 0.000 1.033 41 E CA -0.530 55.820 56.400 -0.083 0.000 1.310 41 E CB 0.916 30.590 29.700 -0.043 0.000 4.050 41 E HN 0.007 8.272 8.360 -0.158 0.000 0.920 42 M N 1.301 120.831 119.600 -0.117 0.000 2.231 42 M HA -0.129 4.299 4.480 -0.086 0.000 0.299 42 M C 1.584 177.809 176.300 -0.126 0.000 1.076 42 M CA 1.372 56.604 55.300 -0.113 0.000 1.152 42 M CB -0.495 32.027 32.600 -0.130 0.000 1.414 42 M HN -0.291 7.923 8.290 -0.127 0.000 0.439 43 G N 0.623 109.361 108.800 -0.104 0.000 2.660 43 G HA2 -0.307 3.605 3.960 -0.080 0.000 0.321 43 G HA3 -0.307 3.579 3.960 -0.123 0.000 0.321 43 G C -0.536 174.308 174.900 -0.093 0.000 1.246 43 G CA 1.129 46.168 45.100 -0.101 0.000 1.000 43 G HN 0.374 8.612 8.290 -0.088 0.000 0.550 44 E N 1.794 121.928 120.200 -0.110 0.000 3.008 44 E HA 0.138 4.438 4.350 -0.083 0.000 0.131 44 E C -1.676 174.857 176.600 -0.112 0.000 0.872 44 E CA 0.216 56.562 56.400 -0.089 0.000 1.451 44 E CB 0.998 30.665 29.700 -0.055 0.000 0.975 44 E HN 0.044 8.325 8.360 -0.133 0.000 0.404 45 T N 1.567 116.015 114.554 -0.177 0.000 2.982 45 T HA 0.473 4.711 4.350 -0.185 0.000 0.321 45 T C -2.193 172.280 174.700 -0.378 0.000 1.229 45 T CA -2.056 59.913 62.100 -0.218 0.000 1.044 45 T CB 1.194 69.968 68.868 -0.156 0.000 1.184 45 T HN -0.652 7.468 8.240 -0.199 0.000 0.477 46 P HA -0.178 3.748 4.420 -0.824 0.000 0.221 46 P C 1.105 177.882 177.300 -0.871 0.000 1.141 46 P CA 1.900 64.552 63.100 -0.747 0.000 0.794 46 P CB 0.315 31.639 31.700 -0.627 0.000 0.764 47 E N -0.962 118.825 120.200 -0.688 0.000 2.011 47 E HA -0.156 3.470 4.350 -1.206 0.000 0.191 47 E C 2.067 178.292 176.600 -0.624 0.000 0.979 47 E CA 3.229 59.163 56.400 -0.778 0.000 0.822 47 E CB -0.399 29.034 29.700 -0.445 0.000 0.782 47 E HN 0.255 8.257 8.360 -0.477 0.071 0.459 48 Q N -1.304 118.255 119.800 -0.402 0.000 2.181 48 Q HA -0.296 3.868 4.340 -0.293 0.000 0.205 48 Q C 2.386 178.187 176.000 -0.331 0.000 0.980 48 Q CA 3.004 58.623 55.803 -0.308 0.000 0.862 48 Q CB -0.286 28.330 28.738 -0.204 0.000 0.905 48 Q HN 0.176 8.247 8.270 -0.332 0.000 0.429 49 A N -0.193 122.403 122.820 -0.373 0.000 1.832 49 A HA -0.265 3.899 4.320 -0.260 0.000 0.214 49 A C 1.413 178.761 177.584 -0.392 0.000 1.200 49 A CA 3.298 55.130 52.037 -0.342 0.000 0.610 49 A CB -0.561 18.221 19.000 -0.364 0.000 0.842 49 A HN 0.311 8.197 8.150 -0.401 0.024 0.444 50 V N -0.425 119.170 119.914 -0.532 0.000 2.307 50 V HA -0.325 3.571 4.120 -0.374 0.000 0.245 50 V C 1.925 177.666 176.094 -0.588 0.000 1.045 50 V CA 3.168 65.151 62.300 -0.528 0.000 1.024 50 V CB -0.133 31.279 31.823 -0.685 0.000 0.651 50 V HN -0.530 7.156 8.190 -0.643 0.118 0.449 51 V N -0.397 119.095 119.914 -0.705 0.000 2.332 51 V HA -0.509 3.221 4.120 -0.651 0.000 0.248 51 V C 1.616 177.459 176.094 -0.417 0.000 1.055 51 V CA 3.845 65.779 62.300 -0.610 0.000 1.038 51 V CB -0.467 30.989 31.823 -0.612 0.000 0.651 51 V HN 0.453 8.058 8.190 -0.821 0.093 0.450 52 R N -2.550 117.749 120.500 -0.334 0.000 2.153 52 R HA -0.167 4.187 4.340 -0.149 -0.104 0.218 52 R C 2.458 178.619 176.300 -0.230 0.000 1.072 52 R CA 2.687 58.658 56.100 -0.215 0.000 0.990 52 R CB -0.388 29.808 30.300 -0.173 0.000 0.889 52 R HN -0.363 7.568 8.270 -0.367 0.119 0.452 53 E N -0.852 119.173 120.200 -0.291 0.000 2.427 53 E HA -0.154 4.230 4.350 -0.183 -0.144 0.196 53 E C 1.933 178.316 176.600 -0.362 0.000 1.028 53 E CA 1.855 58.102 56.400 -0.256 0.000 0.864 53 E CB -0.561 29.001 29.700 -0.230 0.000 0.813 53 E HN -0.188 7.755 8.360 -0.335 0.215 0.514 54 L N -1.411 119.456 121.223 -0.595 0.000 2.071 54 L HA -0.112 3.605 4.340 -1.038 0.000 0.201 54 L C 1.553 177.952 176.870 -0.786 0.000 1.076 54 L CA 2.536 56.663 54.840 -1.189 0.000 0.755 54 L CB -0.254 40.599 42.059 -2.009 0.000 0.915 54 L HN -0.056 7.714 8.230 -0.554 0.127 0.445 55 Q N -2.653 116.970 119.800 -0.295 0.000 2.079 55 Q HA -0.326 4.589 4.340 0.958 0.000 0.200 55 Q C 2.731 178.827 176.000 0.160 0.000 0.974 55 Q CA 2.679 58.727 55.803 0.408 0.000 0.840 55 Q CB -0.372 28.581 28.738 0.358 0.000 0.898 55 Q HN -0.479 7.557 8.270 -0.391 0.000 0.430 56 E N -1.252 118.957 120.200 0.016 0.000 2.267 56 E HA -0.289 4.076 4.350 0.025 0.000 0.197 56 E C 1.007 177.617 176.600 0.016 0.000 0.998 56 E CA 2.120 58.523 56.400 0.005 0.000 0.830 56 E CB -0.751 28.926 29.700 -0.038 0.000 0.751 56 E HN -0.503 7.824 8.360 -0.054 0.000 0.491 57 E N -1.497 118.709 120.200 0.010 0.000 2.023 57 E HA -0.213 4.146 4.350 0.016 0.000 0.195 57 E C 1.242 177.888 176.600 0.076 0.000 0.964 57 E CA 1.612 58.029 56.400 0.028 0.000 0.845 57 E CB 0.284 29.983 29.700 -0.001 0.000 0.813 57 E HN -0.698 7.611 8.360 -0.028 0.034 0.476 58 V N -0.805 119.191 119.914 0.136 0.000 2.325 58 V HA -0.067 4.090 4.120 0.062 0.000 0.229 58 V C 1.054 177.219 176.094 0.118 0.000 1.062 58 V CA 0.557 62.924 62.300 0.112 0.000 1.039 58 V CB 0.676 32.559 31.823 0.101 0.000 0.667 58 V HN -0.370 7.928 8.190 0.181 0.000 0.474 59 G N -2.438 106.472 108.800 0.184 0.000 2.542 59 G HA2 -0.048 4.127 3.960 0.173 0.000 0.223 59 G HA3 -0.048 3.946 3.960 0.057 0.000 0.223 59 G C -0.871 174.005 174.900 -0.039 0.000 1.041 59 G CA -0.647 44.516 45.100 0.106 0.000 0.928 59 G HN -0.004 8.472 8.290 0.309 0.000 0.558 60 I N -6.416 114.021 120.570 -0.221 0.000 4.088 60 I HA 0.291 4.281 4.170 -0.299 0.000 0.239 60 I C -1.885 173.802 176.117 -0.717 0.000 1.479 60 I CA -1.919 59.067 61.300 -0.524 0.000 0.897 60 I CB 1.184 38.728 38.000 -0.759 0.000 1.709 60 I HN -0.847 7.324 8.210 -0.065 0.000 0.750 61 T N -3.086 111.047 114.554 -0.701 0.000 3.464 61 T HA 0.399 4.506 4.350 -0.405 0.000 0.222 61 T C -1.474 173.027 174.700 -0.331 0.000 0.982 61 T CA 0.341 62.177 62.100 -0.439 0.000 1.132 61 T CB -0.639 68.129 68.868 -0.167 0.000 1.226 61 T HN 0.208 8.090 8.240 -0.597 0.000 0.346 62 P HA 0.124 4.610 4.420 0.110 0.000 0.281 62 P C -0.757 176.615 177.300 0.119 0.000 1.274 62 P CA 0.521 63.637 63.100 0.027 0.000 0.794 62 P CB 0.360 32.076 31.700 0.026 0.000 1.201 63 Q N -7.730 112.236 119.800 0.276 0.000 7.899 63 Q HA -0.251 4.388 4.340 0.408 -0.054 0.367 63 Q C -0.935 175.329 176.000 0.439 0.000 0.941 63 Q CA 0.988 57.064 55.803 0.455 0.000 0.550 63 Q CB -0.800 28.428 28.738 0.817 0.000 0.171 63 Q HN 0.064 8.480 8.270 0.244 0.000 0.905 64 H N 0.612 119.812 119.070 0.217 0.000 2.514 64 H HA -0.404 4.097 4.556 -0.092 0.000 0.318 64 H C -1.577 173.791 175.328 0.066 0.000 0.994 64 H CA 0.255 56.324 56.048 0.035 0.000 1.056 64 H CB -1.193 28.569 29.762 -0.000 0.000 1.621 64 H HN 0.180 8.676 8.280 0.359 0.000 0.360 65 F N -1.824 118.248 119.950 0.203 0.000 2.506 65 F HA 0.161 4.894 4.527 0.344 0.000 0.351 65 F C -1.419 174.584 175.800 0.338 0.000 1.136 65 F CA -0.667 57.498 58.000 0.276 0.000 1.298 65 F CB 0.762 39.861 39.000 0.164 0.000 1.145 65 F HN -0.209 8.205 8.300 0.190 0.000 0.593 66 S N 0.466 116.541 115.700 0.625 0.000 2.540 66 S HA 0.187 4.972 4.470 0.525 0.000 0.275 66 S C -1.242 173.756 174.600 0.664 0.000 1.123 66 S CA -2.094 56.442 58.200 0.560 0.000 0.907 66 S CB 2.359 65.740 63.200 0.301 0.000 1.081 66 S HN 0.230 8.868 8.310 0.706 0.095 0.476 67 L N 3.326 124.729 121.223 0.300 0.000 1.961 67 L HA -0.186 3.225 4.340 -1.547 0.000 0.209 67 L C 1.268 178.066 176.870 -0.121 0.000 1.075 67 L CA 4.341 58.782 54.840 -0.665 0.000 0.749 67 L CB -0.589 40.978 42.059 -0.821 0.000 0.890 67 L HN 0.463 8.963 8.230 0.449 0.000 0.433 68 F N -5.237 114.617 119.950 -0.160 0.000 2.531 68 F HA -0.477 4.005 4.527 -0.074 0.000 0.698 68 F C -1.253 174.440 175.800 -0.177 0.000 0.488 68 F CA 1.681 59.613 58.000 -0.113 0.000 0.830 68 F CB -0.823 38.140 39.000 -0.062 0.000 1.678 68 F HN -0.120 8.173 8.300 -0.011 0.000 0.267 69 E N -2.865 116.568 120.200 -1.278 0.000 2.348 69 E HA 0.075 3.956 4.350 -0.782 0.000 0.270 69 E C -2.718 173.347 176.600 -0.891 0.000 1.255 69 E CA -0.295 55.366 56.400 -1.232 0.000 0.915 69 E CB 3.153 31.867 29.700 -1.644 0.000 1.395 69 E HN -0.453 7.331 8.360 -0.803 0.094 0.402 70 K N -3.841 116.156 120.400 -0.671 0.000 2.575 70 K HA 0.355 4.638 4.320 -0.061 0.000 0.279 70 K C -1.814 174.565 176.600 -0.368 0.000 0.969 70 K CA -1.122 54.922 56.287 -0.405 0.000 0.868 70 K CB 3.102 35.212 32.500 -0.649 0.000 1.457 70 K HN -0.004 7.851 8.250 -0.659 0.000 0.426 71 L N -5.033 116.070 121.223 -0.200 0.000 2.267 71 L HA 0.483 4.662 4.340 -0.269 0.000 0.264 71 L C -1.642 175.124 176.870 -0.174 0.000 1.021 71 L CA -1.475 53.240 54.840 -0.208 0.000 0.861 71 L CB 1.899 43.860 42.059 -0.164 0.000 1.443 71 L HN -0.160 8.064 8.230 -0.011 0.000 0.475 72 E N -2.254 117.853 120.200 -0.154 0.000 2.759 72 E HA 0.027 4.458 4.350 -0.052 -0.113 0.318 72 E C -1.974 174.598 176.600 -0.047 0.000 1.093 72 E CA -0.532 55.811 56.400 -0.095 0.000 0.762 72 E CB 2.027 31.650 29.700 -0.128 0.000 1.543 72 E HN -0.045 8.201 8.360 -0.192 0.000 0.381 73 Y N 3.443 123.665 120.300 -0.130 0.000 2.402 73 Y HA -0.039 4.373 4.550 -0.230 0.000 0.333 73 Y C -1.316 174.410 175.900 -0.290 0.000 1.076 73 Y CA -1.392 56.568 58.100 -0.233 0.000 1.299 73 Y CB 0.827 39.128 38.460 -0.264 0.000 1.197 73 Y HN 0.199 8.548 8.280 0.115 0.000 0.517 74 E N 4.774 124.945 120.200 -0.047 0.000 2.175 74 E HA 0.075 4.343 4.350 -0.136 0.000 0.278 74 E C -1.424 175.019 176.600 -0.261 0.000 0.969 74 E CA -1.169 55.128 56.400 -0.171 0.000 0.796 74 E CB 2.190 31.778 29.700 -0.187 0.000 1.104 74 E HN 0.216 8.652 8.360 0.125 0.000 0.395 75 F N 4.290 124.255 119.950 0.024 0.000 2.613 75 F HA 0.452 4.933 4.527 -0.077 0.000 0.342 75 F C -0.329 175.505 175.800 0.057 0.000 1.066 75 F CA -3.036 54.959 58.000 -0.009 0.000 1.002 75 F CB -0.314 38.674 39.000 -0.020 0.000 1.319 75 F HN -0.284 8.146 8.300 0.217 0.000 0.495 76 P HA -0.173 4.336 4.420 0.149 0.000 0.216 76 P C -1.222 176.167 177.300 0.149 0.000 1.157 76 P CA 2.287 65.487 63.100 0.167 0.000 0.880 76 P CB -0.025 31.726 31.700 0.086 0.000 0.791 77 D N -7.407 113.075 120.400 0.136 0.000 2.785 77 D HA -0.019 4.656 4.640 0.058 0.000 0.324 77 D C -1.671 174.687 176.300 0.097 0.000 1.523 77 D CA -0.913 53.133 54.000 0.076 0.000 0.789 77 D CB 0.468 41.279 40.800 0.017 0.000 1.171 77 D HN -0.121 8.330 8.370 0.136 0.001 0.447 78 R N 0.029 120.675 120.500 0.243 0.000 2.680 78 R HA 0.212 4.648 4.340 0.160 0.000 0.278 78 R C -1.201 175.341 176.300 0.403 0.000 1.582 78 R CA -0.412 55.849 56.100 0.268 0.000 1.177 78 R CB 0.921 31.386 30.300 0.276 0.000 1.232 78 R HN -0.921 7.432 8.270 0.343 0.123 0.528 79 H N 5.762 124.904 119.070 0.120 0.000 3.109 79 H HA 0.037 4.643 4.556 0.083 0.000 0.266 79 H C -1.435 173.954 175.328 0.102 0.000 1.334 79 H CA -0.146 55.957 56.048 0.093 0.000 1.456 79 H CB 0.119 29.922 29.762 0.067 0.000 1.587 79 H HN -0.213 8.214 8.280 0.245 0.000 0.500 80 I N 5.238 125.934 120.570 0.211 0.000 2.783 80 I HA 0.557 4.970 4.170 0.183 -0.133 0.312 80 I C -0.282 175.911 176.117 0.128 0.000 0.988 80 I CA -2.322 59.087 61.300 0.181 0.000 1.182 80 I CB 1.521 39.648 38.000 0.211 0.000 1.368 80 I HN -0.394 7.926 8.210 0.183 0.000 0.511 81 T N 2.316 116.946 114.554 0.127 0.000 2.841 81 T HA 0.352 4.711 4.350 0.015 0.000 0.296 81 T C -1.167 173.587 174.700 0.090 0.000 1.166 81 T CA -1.708 60.431 62.100 0.065 0.000 1.007 81 T CB 2.650 71.557 68.868 0.064 0.000 1.253 81 T HN -0.054 8.277 8.240 0.152 0.000 0.511 82 L N 2.597 123.828 121.223 0.013 0.000 2.564 82 L HA 0.231 4.806 4.340 0.085 -0.184 0.259 82 L C -1.672 175.168 176.870 -0.049 0.000 1.101 82 L CA 0.651 55.506 54.840 0.025 0.000 0.900 82 L CB 2.988 45.084 42.059 0.063 0.000 1.110 82 L HN -0.026 8.137 8.230 -0.111 0.000 0.468 83 W N 2.043 123.312 121.300 -0.052 0.000 2.347 83 W HA -0.151 4.458 4.660 -0.086 0.000 0.333 83 W C -0.204 176.192 176.519 -0.205 0.000 1.383 83 W CA 1.053 58.357 57.345 -0.067 0.000 1.283 83 W CB -0.059 29.488 29.460 0.145 0.000 1.253 83 W HN 0.032 8.519 8.180 0.512 0.000 0.563 84 F N 4.088 123.975 119.950 -0.105 0.000 2.441 84 F HA 0.179 4.789 4.527 0.032 -0.064 0.337 84 F C -0.808 175.038 175.800 0.076 0.000 1.182 84 F CA -0.750 57.252 58.000 0.002 0.000 1.279 84 F CB -0.805 38.252 39.000 0.094 0.000 1.614 84 F HN 0.033 8.363 8.300 0.051 0.000 0.574 85 W N 2.526 124.012 121.300 0.311 0.000 2.598 85 W HA -0.048 5.072 4.660 0.393 -0.224 0.396 85 W C -0.257 176.458 176.519 0.327 0.000 1.142 85 W CA -0.682 56.863 57.345 0.333 0.000 1.568 85 W CB -0.607 28.994 29.460 0.235 0.000 1.637 85 W HN -0.339 8.081 8.180 0.381 -0.012 0.417 86 L N 5.155 126.667 121.223 0.482 0.000 2.410 86 L HA 0.317 5.124 4.340 0.338 -0.264 0.273 86 L C 0.407 177.509 176.870 0.385 0.000 1.144 86 L CA -0.377 54.673 54.840 0.351 0.000 0.863 86 L CB -0.525 41.630 42.059 0.161 0.000 1.140 86 L HN -0.085 8.425 8.230 0.468 0.000 0.463 87 V N 2.169 122.320 119.914 0.394 0.000 3.096 87 V HA 0.703 5.257 4.120 0.378 -0.206 0.319 87 V C -0.414 175.855 176.094 0.292 0.000 1.103 87 V CA -2.959 59.581 62.300 0.400 0.000 1.016 87 V CB 3.960 36.101 31.823 0.530 0.000 1.090 87 V HN 0.243 8.671 8.190 0.396 0.000 0.449 88 E N -1.033 119.296 120.200 0.215 0.000 2.858 88 E HA 0.371 5.027 4.350 0.033 -0.286 0.195 88 E C -1.454 175.089 176.600 -0.095 0.000 0.952 88 E CA -0.670 55.758 56.400 0.047 0.000 1.294 88 E CB 1.926 31.640 29.700 0.023 0.000 1.048 88 E HN 0.181 8.696 8.360 0.258 0.000 0.485 89 R N -2.353 118.122 120.500 -0.042 0.000 2.857 89 R HA 0.307 4.418 4.340 -0.382 0.000 0.216 89 R C -2.349 173.911 176.300 -0.066 0.000 1.555 89 R CA -0.433 55.561 56.100 -0.176 0.000 1.408 89 R CB 0.061 30.287 30.300 -0.124 0.000 1.553 89 R HN -0.873 7.391 8.270 0.135 0.087 0.708 90 W N -1.857 119.462 121.300 0.032 0.000 2.183 90 W HA 0.042 4.776 4.660 -0.100 -0.134 0.348 90 W C -1.018 175.419 176.519 -0.138 0.000 1.257 90 W CA -3.380 53.919 57.345 -0.077 0.000 1.324 90 W CB 0.481 29.893 29.460 -0.080 0.000 1.144 90 W HN -0.747 7.105 8.180 -0.546 0.000 0.622 91 E N 1.599 121.912 120.200 0.189 0.000 2.331 91 E HA -0.065 4.318 4.350 0.055 0.000 0.272 91 E C 0.730 177.479 176.600 0.248 0.000 1.036 91 E CA -0.504 55.958 56.400 0.102 0.000 0.864 91 E CB 1.001 30.666 29.700 -0.058 0.000 1.035 91 E HN -0.073 8.280 8.360 -0.012 0.000 0.408 92 G N 5.172 114.072 108.800 0.167 0.000 3.159 92 G HA2 -0.502 3.531 3.960 0.121 0.000 0.338 92 G HA3 -0.502 3.507 3.960 0.082 0.000 0.338 92 G C -0.912 174.147 174.900 0.265 0.000 1.618 92 G CA 1.807 47.002 45.100 0.158 0.000 1.726 92 G HN 0.624 8.964 8.290 0.083 0.000 0.932 93 E N 1.219 121.448 120.200 0.047 0.000 2.222 93 E HA 0.500 4.826 4.350 -0.040 0.000 0.272 93 E C -2.617 173.473 176.600 -0.849 0.000 0.982 93 E CA -3.526 52.749 56.400 -0.209 0.000 0.842 93 E CB 0.660 30.282 29.700 -0.129 0.000 1.144 93 E HN -0.055 8.309 8.360 0.001 -0.003 0.397 94 P HA 0.035 3.460 4.420 -1.658 0.000 0.323 94 P C -1.759 175.188 177.300 -0.587 0.000 1.319 94 P CA -0.269 61.820 63.100 -1.686 0.000 0.741 94 P CB 0.651 31.016 31.700 -2.226 0.000 1.545 95 W N -5.225 115.725 121.300 -0.583 0.000 4.515 95 W HA 0.116 4.587 4.660 -0.315 0.000 0.266 95 W C -2.061 174.415 176.519 -0.070 0.000 1.302 95 W CA -1.123 56.058 57.345 -0.273 0.000 1.439 95 W CB -0.283 29.087 29.460 -0.150 0.000 1.056 95 W HN -0.168 8.026 8.180 0.024 0.000 0.459 96 G N 1.941 110.773 108.800 0.052 0.000 3.989 96 G HA2 -0.207 3.664 3.960 -0.150 0.000 0.183 96 G HA3 -0.207 3.794 3.960 0.068 0.000 0.183 96 G C -1.243 173.724 174.900 0.111 0.000 0.892 96 G CA 0.724 45.830 45.100 0.010 0.000 0.914 96 G HN 0.022 8.374 8.290 0.104 0.000 0.347 97 K N 1.603 122.151 120.400 0.247 0.000 2.477 97 K HA -0.161 4.254 4.320 0.158 0.000 0.275 97 K C -0.561 176.100 176.600 0.101 0.000 1.054 97 K CA 0.750 57.149 56.287 0.187 0.000 1.135 97 K CB -0.345 32.290 32.500 0.225 0.000 0.854 97 K HN -0.365 8.125 8.250 0.400 0.000 0.484 98 E N 4.036 124.277 120.200 0.069 0.000 3.020 98 E HA -0.108 4.392 4.350 0.030 -0.132 0.417 98 E C 0.770 177.392 176.600 0.035 0.000 0.583 98 E CA 1.355 57.780 56.400 0.041 0.000 2.559 98 E CB 0.353 30.077 29.700 0.039 0.000 1.719 98 E HN -0.059 8.347 8.360 0.077 0.000 0.514 99 G N -0.840 107.976 108.800 0.027 0.000 3.181 99 G HA2 -0.001 3.969 3.960 0.016 0.000 0.219 99 G HA3 -0.001 3.967 3.960 0.013 0.000 0.219 99 G C -1.035 173.870 174.900 0.007 0.000 1.182 99 G CA -0.142 44.968 45.100 0.016 0.000 0.791 99 G HN 0.232 8.540 8.290 0.029 0.000 0.537 100 Q N -1.178 118.627 119.800 0.009 0.000 2.185 100 Q HA 0.298 4.621 4.340 -0.028 0.000 0.225 100 Q C -1.475 174.499 176.000 -0.044 0.000 0.983 100 Q CA -3.158 52.633 55.803 -0.020 0.000 0.950 100 Q CB 0.493 29.221 28.738 -0.017 0.000 1.176 100 Q HN -0.646 7.528 8.270 0.025 0.111 0.510 101 P HA -0.105 4.252 4.420 -0.104 0.000 0.215 101 P C -0.496 176.629 177.300 -0.293 0.000 1.157 101 P CA 0.287 63.292 63.100 -0.157 0.000 0.859 101 P CB 0.068 31.655 31.700 -0.189 0.000 0.786 102 G N -0.572 107.977 108.800 -0.418 0.000 3.347 102 G HA2 -0.271 3.376 3.960 -0.634 0.000 0.597 102 G HA3 -0.271 3.262 3.960 -0.656 0.034 0.597 102 G C -1.752 171.890 174.900 -2.097 0.000 0.831 102 G CA -0.095 44.454 45.100 -0.919 0.000 0.778 102 G HN -0.244 7.868 8.290 -0.297 0.000 0.459 103 E N 0.518 119.676 120.200 -1.737 0.000 2.375 103 E HA 0.145 3.349 4.350 -1.910 0.000 0.280 103 E C -1.762 174.556 176.600 -0.470 0.000 0.972 103 E CA -1.904 53.682 56.400 -1.357 0.000 0.782 103 E CB 2.722 32.002 29.700 -0.699 0.000 1.229 103 E HN -0.224 7.362 8.360 -1.044 0.148 0.439 104 W N 0.354 121.773 121.300 0.197 0.000 2.391 104 W HA -0.239 4.752 4.660 0.482 -0.041 0.339 104 W C -0.475 176.143 176.519 0.165 0.000 1.252 104 W CA -0.221 57.326 57.345 0.337 0.000 1.304 104 W CB -0.048 29.643 29.460 0.386 0.000 1.179 104 W HN 0.213 7.778 8.180 -1.025 0.000 0.567 105 M N 4.205 124.033 119.600 0.380 0.000 2.093 105 M HA 0.281 4.863 4.480 0.171 0.000 0.297 105 M C -1.177 175.255 176.300 0.220 0.000 0.938 105 M CA -1.765 53.668 55.300 0.221 0.000 0.920 105 M CB 2.911 35.603 32.600 0.153 0.000 1.517 105 M HN 0.063 8.634 8.290 0.463 -0.003 0.427 106 S N 8.164 123.971 115.700 0.178 0.000 4.120 106 S HA 0.002 4.828 4.470 0.148 -0.267 0.215 106 S C -0.084 174.585 174.600 0.114 0.000 1.347 106 S CA -0.307 57.977 58.200 0.140 0.000 0.889 106 S CB -1.647 61.622 63.200 0.114 0.000 1.585 106 S HN 0.521 8.931 8.310 0.167 0.000 0.447 107 L N 6.832 128.136 121.223 0.135 0.000 2.056 107 L HA -0.005 4.400 4.340 0.108 0.000 0.202 107 L C -0.586 176.342 176.870 0.097 0.000 1.086 107 L CA 1.880 56.797 54.840 0.128 0.000 0.758 107 L CB 0.951 43.126 42.059 0.193 0.000 0.912 107 L HN 0.242 8.527 8.230 0.162 0.042 0.446 108 V N -2.572 117.396 119.914 0.091 0.000 2.997 108 V HA -0.140 4.011 4.120 0.051 0.000 0.430 108 V C -0.919 175.204 176.094 0.047 0.000 0.681 108 V CA 0.241 62.576 62.300 0.059 0.000 1.956 108 V CB -0.699 31.152 31.823 0.047 0.000 2.448 108 V HN -0.371 7.884 8.190 0.110 0.000 0.486 109 G N 4.943 113.762 108.800 0.031 0.000 2.220 109 G HA2 -0.426 3.527 3.960 -0.011 0.000 0.248 109 G HA3 -0.426 3.535 3.960 0.002 0.000 0.248 109 G C 0.173 175.081 174.900 0.012 0.000 0.791 109 G CA 0.258 45.362 45.100 0.007 0.000 1.197 109 G HN 0.238 8.547 8.290 0.032 0.000 0.336 110 L N 0.709 121.936 121.223 0.007 0.000 2.677 110 L HA -0.399 4.004 4.340 0.104 0.000 0.320 110 L C 0.245 177.118 176.870 0.004 0.000 1.275 110 L CA 1.385 56.232 54.840 0.012 0.000 0.854 110 L CB 0.690 42.669 42.059 -0.133 0.000 1.086 110 L HN -0.174 8.056 8.230 -0.000 0.000 0.533 111 N N -0.044 118.686 118.700 0.050 0.000 2.113 111 N HA -0.009 4.739 4.740 0.012 0.000 0.223 111 N C -0.469 175.074 175.510 0.054 0.000 1.310 111 N CA -0.004 53.070 53.050 0.041 0.000 0.896 111 N CB 0.854 39.376 38.487 0.057 0.000 1.097 111 N HN 0.330 8.780 8.380 0.118 0.000 0.507 112 A N -3.255 119.622 122.820 0.094 0.000 3.396 112 A HA -0.240 4.193 4.320 0.190 0.000 0.267 112 A C -1.028 176.648 177.584 0.153 0.000 1.139 112 A CA 1.762 53.876 52.037 0.128 0.000 1.115 112 A CB -2.036 16.992 19.000 0.047 0.000 1.133 112 A HN -0.154 8.066 8.150 0.117 0.000 0.920 113 D N -3.338 117.142 120.400 0.133 0.000 2.289 113 D HA -0.099 4.586 4.640 0.076 0.000 0.207 113 D C -0.046 176.311 176.300 0.095 0.000 0.966 113 D CA 1.592 55.648 54.000 0.094 0.000 0.868 113 D CB 0.218 41.059 40.800 0.069 0.000 0.943 113 D HN 0.213 8.553 8.370 0.131 0.109 0.514 114 D N -4.591 115.898 120.400 0.149 0.000 2.389 114 D HA 0.059 4.884 4.640 -0.007 -0.188 0.206 114 D C -0.765 175.490 176.300 -0.075 0.000 1.055 114 D CA 0.293 54.317 54.000 0.041 0.000 0.856 114 D CB 0.841 41.667 40.800 0.044 0.000 0.957 114 D HN -0.131 8.346 8.370 0.239 0.035 0.509 115 F N -2.189 117.744 119.950 -0.027 0.000 2.422 115 F HA 0.214 4.800 4.527 -0.116 -0.129 0.333 115 F C -1.600 174.180 175.800 -0.033 0.000 1.095 115 F CA -2.898 55.063 58.000 -0.066 0.000 1.038 115 F CB 1.631 40.599 39.000 -0.052 0.000 1.156 115 F HN -0.760 7.614 8.300 0.401 0.166 0.483 116 P HA 0.236 4.691 4.420 0.058 0.000 0.272 116 P C -1.769 175.612 177.300 0.135 0.000 1.223 116 P CA -1.628 61.521 63.100 0.082 0.000 0.784 116 P CB -0.243 31.489 31.700 0.053 0.000 0.923 117 P HA -0.199 4.278 4.420 0.095 0.000 0.223 117 P C 0.744 178.136 177.300 0.153 0.000 1.151 117 P CA 1.857 65.025 63.100 0.113 0.000 0.787 117 P CB -0.244 31.515 31.700 0.097 0.000 0.788 118 A N -2.677 120.267 122.820 0.207 0.000 1.869 118 A HA -0.238 4.368 4.320 0.477 0.000 0.218 118 A C 1.853 179.612 177.584 0.291 0.000 1.203 118 A CA 2.790 55.038 52.037 0.351 0.000 0.638 118 A CB -0.596 18.592 19.000 0.312 0.000 0.831 118 A HN 0.089 8.306 8.150 0.173 0.037 0.450 119 N N -1.614 117.239 118.700 0.255 0.000 2.843 119 N HA 0.073 4.889 4.740 0.128 0.000 0.284 119 N C -0.253 175.305 175.510 0.080 0.000 1.274 119 N CA 0.024 53.217 53.050 0.239 0.000 1.045 119 N CB -0.930 37.934 38.487 0.628 0.000 1.370 119 N HN 0.005 8.546 8.380 0.268 0.000 0.525 120 E N 2.162 122.334 120.200 -0.046 0.000 2.085 120 E HA -0.262 4.083 4.350 -0.007 0.000 0.194 120 E C -0.264 176.248 176.600 -0.147 0.000 0.994 120 E CA 5.520 61.877 56.400 -0.072 0.000 0.801 120 E CB -1.498 28.153 29.700 -0.082 0.000 0.743 120 E HN -0.319 7.886 8.360 -0.074 0.111 0.453 121 P HA -0.199 4.084 4.420 -0.228 0.000 0.216 121 P C 0.925 178.063 177.300 -0.270 0.000 1.150 121 P CA 2.841 65.782 63.100 -0.264 0.000 0.843 121 P CB -0.379 31.120 31.700 -0.336 0.000 0.787 122 V N -3.306 116.422 119.914 -0.311 0.000 2.922 122 V HA -0.025 3.828 4.120 -0.446 0.000 0.242 122 V C 1.907 177.805 176.094 -0.328 0.000 1.094 122 V CA 1.910 63.908 62.300 -0.502 0.000 1.106 122 V CB 0.773 31.859 31.823 -1.229 0.000 0.799 122 V HN -0.885 7.144 8.190 -0.242 0.015 0.474 123 I N 1.042 121.503 120.570 -0.180 0.000 2.423 123 I HA -0.601 3.455 4.170 -0.190 0.000 0.254 123 I C 1.130 177.178 176.117 -0.115 0.000 1.151 123 I CA 4.466 65.698 61.300 -0.114 0.000 1.421 123 I CB -0.560 37.455 38.000 0.025 0.000 1.079 123 I HN 0.171 8.317 8.210 -0.106 0.000 0.431 124 A N -0.898 121.860 122.820 -0.104 0.000 1.933 124 A HA -0.376 3.908 4.320 -0.060 0.000 0.218 124 A C 1.741 179.282 177.584 -0.072 0.000 1.175 124 A CA 3.408 55.396 52.037 -0.081 0.000 0.628 124 A CB -0.865 18.080 19.000 -0.092 0.000 0.814 124 A HN 0.019 8.063 8.150 -0.123 0.032 0.444 125 K N -2.025 118.336 120.400 -0.066 0.000 2.076 125 K HA -0.147 4.175 4.320 0.004 0.000 0.204 125 K C 2.342 178.928 176.600 -0.023 0.000 1.051 125 K CA 1.806 58.108 56.287 0.024 0.000 0.949 125 K CB -0.409 32.192 32.500 0.170 0.000 0.726 125 K HN -0.501 7.568 8.250 -0.100 0.121 0.443 126 L N -0.914 120.224 121.223 -0.140 0.000 2.042 126 L HA -0.348 3.765 4.340 -0.378 0.000 0.210 126 L C 1.278 178.052 176.870 -0.159 0.000 1.076 126 L CA 2.457 57.135 54.840 -0.270 0.000 0.749 126 L CB -0.912 40.930 42.059 -0.361 0.000 0.893 126 L HN -0.181 7.894 8.230 -0.138 0.073 0.432 127 K N -5.571 114.760 120.400 -0.114 0.000 2.127 127 K HA -0.329 4.054 4.320 -0.051 -0.094 0.212 127 K C 2.318 178.888 176.600 -0.050 0.000 1.050 127 K CA 2.385 58.634 56.287 -0.063 0.000 0.929 127 K CB -0.416 32.058 32.500 -0.043 0.000 0.715 127 K HN -0.342 7.832 8.250 -0.122 0.002 0.457 128 R N -3.695 116.775 120.500 -0.049 0.000 2.055 128 R HA -0.084 4.240 4.340 -0.026 0.000 0.226 128 R C 1.091 177.364 176.300 -0.045 0.000 1.135 128 R CA 0.259 56.339 56.100 -0.034 0.000 0.959 128 R CB 0.658 30.947 30.300 -0.017 0.000 0.854 128 R HN -0.498 7.614 8.270 -0.053 0.126 0.431 129 L N 0.000 121.177 121.223 -0.077 0.000 2.949 129 L HA 0.000 4.243 4.340 -0.162 0.000 0.249 129 L CA 0.000 54.777 54.840 -0.105 0.000 0.813 129 L CB 0.000 41.995 42.059 -0.108 0.000 0.961 129 L HN 0.000 8.129 8.230 -0.087 0.049 0.502