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 2kpk_1_A DATA FIRST_RESID -3 DATA SEQUENCE GAMGKPFFTR NPSELKGKFI HTKLRKSSRG FGFTVVGGDE PDEFLQIKSL DATA SEQUENCE VLDGPAALDG KMETGDVIVS VNDTCVLGHT HAQVVKIFQS IPIGASVDLE DATA SEQUENCE LCRGYPLPFD PDDPNTSLVT SVAILDKEP 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 -3 G C 0.000 174.916 174.900 0.027 0.000 0.946 -3 G CA 0.000 45.107 45.100 0.012 0.000 0.502 -2 A N 4.049 126.888 122.820 0.032 0.000 1.855 -2 A HA -0.057 4.285 4.320 0.037 0.000 0.213 -2 A C 0.629 178.249 177.584 0.059 0.000 1.195 -2 A CA 1.413 53.475 52.037 0.042 0.000 0.610 -2 A CB -0.024 19.001 19.000 0.041 0.000 0.837 -2 A HN 0.307 8.473 8.150 0.027 0.000 0.444 -1 M N 0.296 119.940 119.600 0.073 0.000 3.231 -1 M HA 0.108 4.653 4.480 0.107 0.000 0.231 -1 M C -0.923 175.435 176.300 0.097 0.000 1.136 -1 M CA -0.673 54.693 55.300 0.109 0.000 0.990 -1 M CB -0.552 32.151 32.600 0.173 0.000 1.291 -1 M HN -0.201 8.125 8.290 0.060 0.000 0.565 0 G N -0.170 108.678 108.800 0.080 0.000 2.470 0 G HA2 -0.109 3.910 3.960 0.098 0.000 0.145 0 G HA3 -0.109 4.041 3.960 0.062 -0.153 0.145 0 G C -1.386 173.543 174.900 0.048 0.000 1.223 0 G CA -0.171 44.973 45.100 0.073 0.000 1.058 0 G HN -0.757 7.514 8.290 0.073 0.063 0.469 1 K N 0.560 120.969 120.400 0.015 0.000 4.405 1 K HA -0.303 3.985 4.320 -0.054 0.000 0.287 1 K C -1.750 174.838 176.600 -0.019 0.000 0.905 1 K CA -0.215 56.059 56.287 -0.021 0.000 0.867 1 K CB -1.348 31.144 32.500 -0.014 0.000 1.652 1 K HN -0.126 8.534 8.250 0.016 -0.401 0.435 2 P HA 0.134 4.608 4.420 0.090 0.000 0.328 2 P C -2.017 175.214 177.300 -0.115 0.000 1.305 2 P CA -1.316 61.743 63.100 -0.067 0.000 0.745 2 P CB 0.935 32.526 31.700 -0.181 0.000 1.462 3 F N 0.444 120.284 119.950 -0.184 0.000 2.434 3 F HA 0.028 4.526 4.527 -0.047 0.000 0.358 3 F C -1.840 173.781 175.800 -0.297 0.000 1.136 3 F CA -0.308 57.631 58.000 -0.101 0.000 1.157 3 F CB 0.329 39.387 39.000 0.097 0.000 1.167 3 F HN -0.232 8.206 8.300 0.229 0.000 0.539 4 F N 9.213 128.742 119.950 -0.701 0.000 2.404 4 F HA 0.184 4.339 4.527 -0.620 0.000 0.354 4 F C -1.209 174.309 175.800 -0.470 0.000 1.122 4 F CA -0.624 57.010 58.000 -0.611 0.000 1.080 4 F CB 1.704 40.386 39.000 -0.530 0.000 1.131 4 F HN -0.347 7.730 8.300 -0.371 0.000 0.471 5 T N 5.306 119.819 114.554 -0.069 0.000 3.209 5 T HA 0.175 4.492 4.350 -0.054 0.000 0.295 5 T C -0.170 174.618 174.700 0.147 0.000 0.977 5 T CA -1.368 60.722 62.100 -0.017 0.000 0.922 5 T CB 0.869 69.716 68.868 -0.035 0.000 1.152 5 T HN 0.132 8.314 8.240 -0.096 0.000 0.527 6 R N -4.046 116.606 120.500 0.253 0.000 4.023 6 R HA -0.455 4.153 4.340 0.448 0.000 0.368 6 R C -2.185 174.191 176.300 0.128 0.000 1.187 6 R CA 1.391 57.684 56.100 0.322 0.000 1.089 6 R CB -2.202 28.314 30.300 0.361 0.000 1.574 6 R HN 0.014 8.349 8.270 0.210 0.061 0.564 7 N N -2.654 116.088 118.700 0.071 0.000 2.410 7 N HA 0.497 5.244 4.740 0.012 0.000 0.287 7 N C -1.934 173.571 175.510 -0.008 0.000 1.044 7 N CA -3.279 49.787 53.050 0.027 0.000 0.881 7 N CB 1.483 39.991 38.487 0.035 0.000 1.405 7 N HN -0.471 7.850 8.380 0.082 0.109 0.490 8 P HA -0.055 4.316 4.420 -0.082 0.000 0.219 8 P C -0.090 176.935 177.300 -0.459 0.000 1.146 8 P CA 1.609 64.572 63.100 -0.229 0.000 0.808 8 P CB 0.428 31.980 31.700 -0.247 0.000 0.779 9 S N -4.389 111.160 115.700 -0.252 0.000 2.470 9 S HA -0.124 4.142 4.470 -0.340 0.000 0.225 9 S C 0.875 175.424 174.600 -0.085 0.000 1.006 9 S CA 1.988 60.058 58.200 -0.216 0.000 0.934 9 S CB 0.284 63.408 63.200 -0.126 0.000 0.778 9 S HN -0.060 8.486 8.310 -0.154 -0.329 0.517 10 E N -1.238 118.968 120.200 0.010 0.000 2.276 10 E HA 0.054 4.458 4.350 0.091 0.000 0.193 10 E C 0.609 177.356 176.600 0.245 0.000 0.983 10 E CA -0.225 56.247 56.400 0.119 0.000 0.861 10 E CB 0.999 30.784 29.700 0.142 0.000 0.817 10 E HN -0.565 7.643 8.360 -0.000 0.153 0.485 11 L N 1.290 122.694 121.223 0.302 0.000 2.464 11 L HA -0.174 4.535 4.340 0.614 0.000 0.264 11 L C -0.892 176.287 176.870 0.515 0.000 1.199 11 L CA 0.331 55.472 54.840 0.502 0.000 0.818 11 L CB 0.921 43.295 42.059 0.524 0.000 1.102 11 L HN -0.543 7.800 8.230 0.189 0.000 0.473 12 K N 2.369 123.022 120.400 0.422 0.000 2.399 12 K HA 0.125 4.607 4.320 0.271 0.000 0.247 12 K C -0.632 176.130 176.600 0.270 0.000 1.036 12 K CA -0.875 55.590 56.287 0.296 0.000 0.977 12 K CB 1.129 33.687 32.500 0.097 0.000 1.272 12 K HN -0.157 8.354 8.250 0.434 0.000 0.501 13 G N -2.294 106.537 108.800 0.051 0.000 2.525 13 G HA2 -0.253 3.571 3.960 -0.226 0.000 0.685 13 G HA3 -0.253 3.538 3.960 -0.281 0.000 0.685 13 G C -2.044 172.747 174.900 -0.181 0.000 1.290 13 G CA -0.688 44.310 45.100 -0.171 0.000 0.915 13 G HN -0.126 8.185 8.290 0.036 0.000 0.548 14 K N 0.989 121.238 120.400 -0.252 0.000 2.201 14 K HA 0.318 4.644 4.320 0.010 0.000 0.278 14 K C -1.311 175.138 176.600 -0.251 0.000 1.027 14 K CA -1.095 55.114 56.287 -0.130 0.000 0.909 14 K CB 1.481 33.917 32.500 -0.106 0.000 1.062 14 K HN -0.007 8.081 8.250 -0.270 0.000 0.465 15 F N 3.057 123.008 119.950 0.000 0.000 2.493 15 F HA 0.599 5.330 4.527 -0.020 -0.217 0.329 15 F C -0.043 175.759 175.800 0.004 0.000 1.126 15 F CA -1.166 56.832 58.000 -0.004 0.000 0.937 15 F CB 2.636 41.638 39.000 0.002 0.000 1.146 15 F HN 0.220 8.667 8.300 0.245 0.000 0.442 16 I N 3.551 124.215 120.570 0.157 0.000 2.534 16 I HA 0.224 4.472 4.170 0.129 0.000 0.288 16 I C -1.944 174.232 176.117 0.098 0.000 1.077 16 I CA -0.813 60.549 61.300 0.104 0.000 1.051 16 I CB 4.453 42.471 38.000 0.029 0.000 1.234 16 I HN 0.921 9.096 8.210 0.119 0.106 0.425 17 H N 9.331 128.412 119.070 0.019 0.000 2.685 17 H HA 0.699 5.476 4.556 -0.002 -0.223 0.286 17 H C -0.689 174.634 175.328 -0.009 0.000 1.102 17 H CA -0.821 55.228 56.048 0.003 0.000 1.254 17 H CB 0.636 30.402 29.762 0.006 0.000 1.397 17 H HN 0.472 8.879 8.280 0.212 0.000 0.473 18 T N 5.651 120.180 114.554 -0.040 0.000 2.863 18 T HA 0.339 4.721 4.350 0.053 0.000 0.285 18 T C -1.593 173.086 174.700 -0.036 0.000 1.009 18 T CA -1.699 60.394 62.100 -0.012 0.000 0.989 18 T CB 2.299 71.144 68.868 -0.037 0.000 1.004 18 T HN 0.481 8.615 8.240 -0.177 0.000 0.455 19 K N 8.498 128.914 120.400 0.026 0.000 2.258 19 K HA 0.464 5.164 4.320 0.046 -0.352 0.284 19 K C -1.209 175.429 176.600 0.063 0.000 1.051 19 K CA -0.887 55.431 56.287 0.052 0.000 0.923 19 K CB 0.826 33.374 32.500 0.080 0.000 1.046 19 K HN 0.331 8.607 8.250 0.044 0.000 0.474 20 L N 6.148 127.434 121.223 0.105 0.000 2.280 20 L HA 0.283 4.709 4.340 0.143 0.000 0.287 20 L C -1.419 175.633 176.870 0.304 0.000 1.023 20 L CA -1.995 52.962 54.840 0.194 0.000 0.819 20 L CB 1.586 43.784 42.059 0.232 0.000 1.212 20 L HN 0.857 9.034 8.230 0.101 0.113 0.420 21 R N 6.634 127.257 120.500 0.204 0.000 2.288 21 R HA -0.137 4.404 4.340 0.147 -0.114 0.330 21 R C -0.873 175.465 176.300 0.063 0.000 1.069 21 R CA 0.011 56.193 56.100 0.136 0.000 0.941 21 R CB 0.165 30.506 30.300 0.067 0.000 0.998 21 R HN 0.414 8.777 8.270 0.155 0.000 0.452 22 K N 8.412 128.763 120.400 -0.081 0.000 2.245 22 K HA -0.146 3.836 4.320 -0.783 -0.132 0.281 22 K C -1.053 175.390 176.600 -0.261 0.000 1.079 22 K CA 0.246 56.216 56.287 -0.529 0.000 1.000 22 K CB -0.441 31.579 32.500 -0.800 0.000 1.038 22 K HN -0.193 8.012 8.250 0.065 0.085 0.430 23 S N 5.693 121.273 115.700 -0.201 0.000 2.477 23 S HA -0.048 4.372 4.470 -0.084 0.000 0.261 23 S C 1.186 175.708 174.600 -0.130 0.000 1.197 23 S CA -0.341 57.790 58.200 -0.115 0.000 1.015 23 S CB 0.799 63.958 63.200 -0.068 0.000 1.077 23 S HN 0.355 8.439 8.310 -0.219 0.096 0.505 24 S N 0.036 115.683 115.700 -0.087 0.000 2.370 24 S HA -0.194 4.231 4.470 -0.076 0.000 0.226 24 S C 1.392 175.934 174.600 -0.096 0.000 1.033 24 S CA 2.740 60.893 58.200 -0.078 0.000 1.011 24 S CB 0.030 63.200 63.200 -0.051 0.000 0.852 24 S HN 0.316 8.586 8.310 -0.066 0.000 0.457 25 R N -0.691 119.749 120.500 -0.101 0.000 2.200 25 R HA 0.033 4.318 4.340 -0.092 0.000 0.208 25 R C 0.273 176.461 176.300 -0.186 0.000 1.033 25 R CA 0.660 56.694 56.100 -0.110 0.000 1.000 25 R CB 0.546 30.800 30.300 -0.076 0.000 0.906 25 R HN 0.004 8.222 8.270 -0.087 0.000 0.462 26 G N -2.734 105.909 108.800 -0.263 0.000 2.754 26 G HA2 -0.324 3.370 3.960 -0.541 0.000 0.241 26 G HA3 -0.324 3.282 3.960 -0.589 0.000 0.241 26 G C -1.296 173.293 174.900 -0.519 0.000 1.281 26 G CA -0.177 44.610 45.100 -0.522 0.000 0.971 26 G HN -0.400 7.706 8.290 -0.209 0.058 0.569 27 F N 2.426 122.265 119.950 -0.184 0.000 2.385 27 F HA 0.282 4.773 4.527 -0.060 0.000 0.336 27 F C 1.404 177.097 175.800 -0.178 0.000 1.100 27 F CA -0.644 57.231 58.000 -0.208 0.000 1.116 27 F CB 0.371 39.041 39.000 -0.550 0.000 1.166 27 F HN -0.106 7.838 8.300 -0.592 0.000 0.511 28 G N 0.631 109.534 108.800 0.171 0.000 2.985 28 G HA2 -0.037 3.948 3.960 0.043 0.000 0.209 28 G HA3 -0.037 4.000 3.960 0.129 0.000 0.209 28 G C -2.038 172.958 174.900 0.160 0.000 1.165 28 G CA -0.111 45.059 45.100 0.117 0.000 0.776 28 G HN 0.549 9.018 8.290 0.300 0.000 0.541 29 F N -3.285 116.683 119.950 0.030 0.000 2.541 29 F HA 0.985 5.650 4.527 0.011 -0.131 0.331 29 F C -1.928 173.870 175.800 -0.003 0.000 1.057 29 F CA -3.935 54.064 58.000 -0.001 0.000 0.975 29 F CB 2.427 41.403 39.000 -0.040 0.000 1.246 29 F HN -0.953 7.352 8.300 0.130 0.074 0.484 30 T N -2.630 111.992 114.554 0.113 0.000 2.908 30 T HA 0.452 4.733 4.350 -0.115 0.000 0.290 30 T C -1.297 173.536 174.700 0.221 0.000 1.034 30 T CA -2.185 59.941 62.100 0.043 0.000 1.010 30 T CB 2.104 71.018 68.868 0.077 0.000 1.068 30 T HN 0.572 8.976 8.240 0.274 0.000 0.481 31 V N -3.079 116.960 119.914 0.208 0.000 2.914 31 V HA 0.942 5.476 4.120 0.312 -0.226 0.314 31 V C -2.452 173.856 176.094 0.357 0.000 1.084 31 V CA -2.638 59.858 62.300 0.328 0.000 0.963 31 V CB 3.471 35.526 31.823 0.387 0.000 1.025 31 V HN 0.103 8.372 8.190 0.132 0.000 0.432 32 V N 1.917 122.015 119.914 0.307 0.000 3.049 32 V HA 0.416 4.493 4.120 -0.072 0.000 0.309 32 V C -1.809 174.326 176.094 0.068 0.000 1.148 32 V CA -2.397 59.961 62.300 0.097 0.000 0.990 32 V CB 3.925 35.791 31.823 0.071 0.000 1.039 32 V HN 0.794 9.159 8.190 0.292 0.000 0.430 33 G N 4.421 113.111 108.800 -0.184 0.000 2.395 33 G HA2 -0.274 3.663 3.960 -0.038 0.000 0.201 33 G HA3 -0.274 3.986 3.960 0.127 -0.224 0.201 33 G C -0.452 174.379 174.900 -0.115 0.000 1.206 33 G CA -0.608 44.466 45.100 -0.043 0.000 1.210 33 G HN 0.039 8.079 8.290 -0.416 0.000 0.557 34 G N 1.037 109.969 108.800 0.220 0.000 2.296 34 G HA2 -0.460 3.882 3.960 0.346 0.000 0.282 34 G HA3 -0.460 3.842 3.960 0.571 0.000 0.282 34 G C 0.546 175.534 174.900 0.147 0.000 1.014 34 G CA 1.083 46.378 45.100 0.325 0.000 0.812 34 G HN 0.194 8.509 8.290 0.283 0.144 0.508 35 D N -1.221 119.200 120.400 0.036 0.000 2.219 35 D HA -0.157 4.457 4.640 -0.043 0.000 0.205 35 D C -0.259 176.029 176.300 -0.020 0.000 0.970 35 D CA 1.709 55.696 54.000 -0.022 0.000 0.851 35 D CB 0.648 41.421 40.800 -0.044 0.000 0.943 35 D HN 0.446 8.828 8.370 0.052 0.020 0.488 36 E N -5.334 114.845 120.200 -0.034 0.000 2.430 36 E HA 0.410 4.719 4.350 -0.067 0.000 0.279 36 E C -2.492 174.001 176.600 -0.178 0.000 1.003 36 E CA -2.563 53.778 56.400 -0.099 0.000 0.801 36 E CB 0.097 29.717 29.700 -0.133 0.000 1.313 36 E HN -0.751 7.584 8.360 -0.003 0.023 0.459 37 P HA 0.250 4.844 4.420 -0.216 -0.304 0.246 37 P C -1.497 175.357 177.300 -0.745 0.000 1.675 37 P CA 0.709 63.620 63.100 -0.314 0.000 0.908 37 P CB -1.469 30.133 31.700 -0.164 0.000 1.890 38 D N -2.246 117.423 120.400 -1.219 0.000 3.531 38 D HA -0.011 3.156 4.640 -2.456 0.000 0.443 38 D C -2.130 173.761 176.300 -0.681 0.000 0.722 38 D CA 0.929 54.116 54.000 -1.355 0.000 0.931 38 D CB 1.366 41.821 40.800 -0.574 0.000 1.666 38 D HN 0.469 8.195 8.370 -0.934 0.084 0.244 39 E N -0.977 119.030 120.200 -0.322 0.000 2.256 39 E HA 0.285 4.693 4.350 0.096 0.000 0.268 39 E C -2.207 174.648 176.600 0.426 0.000 0.877 39 E CA -1.387 55.064 56.400 0.085 0.000 0.757 39 E CB 3.691 33.401 29.700 0.017 0.000 1.183 39 E HN 0.015 8.047 8.360 -0.333 0.129 0.418 40 F N 0.968 121.151 119.950 0.388 0.000 2.406 40 F HA 0.038 4.730 4.527 0.276 0.000 0.327 40 F C 0.503 176.410 175.800 0.178 0.000 1.153 40 F CA -0.371 57.765 58.000 0.227 0.000 1.218 40 F CB 0.976 39.962 39.000 -0.023 0.000 1.215 40 F HN 0.293 8.777 8.300 0.307 0.000 0.570 41 L N 1.266 122.685 121.223 0.327 0.000 2.334 41 L HA 0.206 4.893 4.340 0.347 -0.139 0.277 41 L C -0.860 176.114 176.870 0.174 0.000 1.075 41 L CA -0.072 54.938 54.840 0.283 0.000 0.804 41 L CB 1.598 43.815 42.059 0.263 0.000 1.174 41 L HN -0.174 8.180 8.230 0.206 0.000 0.438 42 Q N 0.260 120.175 119.800 0.192 0.000 2.421 42 Q HA 0.621 5.133 4.340 0.058 -0.137 0.280 42 Q C -0.770 175.324 176.000 0.156 0.000 1.085 42 Q CA -2.253 53.626 55.803 0.127 0.000 0.807 42 Q CB 4.887 33.706 28.738 0.134 0.000 1.405 42 Q HN 1.052 9.360 8.270 0.242 0.107 0.419 43 I N 3.334 123.965 120.570 0.103 0.000 2.576 43 I HA -0.113 4.369 4.170 0.234 -0.171 0.288 43 I C 1.195 177.405 176.117 0.153 0.000 1.126 43 I CA -1.195 60.189 61.300 0.139 0.000 1.362 43 I CB -2.346 35.681 38.000 0.044 0.000 1.419 43 I HN 0.674 8.800 8.210 0.046 0.112 0.533 44 K N 8.086 128.603 120.400 0.194 0.000 2.103 44 K HA -0.347 4.090 4.320 0.195 0.000 0.207 44 K C -0.019 176.672 176.600 0.152 0.000 1.048 44 K CA 2.651 59.050 56.287 0.187 0.000 0.930 44 K CB 0.742 33.361 32.500 0.197 0.000 0.716 44 K HN 0.399 8.683 8.250 0.233 0.105 0.444 45 S N -7.343 108.446 115.700 0.148 0.000 2.703 45 S HA 0.004 4.534 4.470 0.099 0.000 0.270 45 S C -2.602 172.081 174.600 0.137 0.000 0.972 45 S CA -0.375 57.895 58.200 0.116 0.000 0.949 45 S CB 0.546 63.800 63.200 0.090 0.000 1.209 45 S HN -0.764 7.652 8.310 0.182 0.003 0.464 46 L N -3.210 118.079 121.223 0.110 0.000 2.434 46 L HA 0.762 5.334 4.340 0.144 -0.145 0.260 46 L C -1.111 175.806 176.870 0.079 0.000 0.983 46 L CA -0.944 53.968 54.840 0.121 0.000 0.820 46 L CB 2.692 44.834 42.059 0.138 0.000 1.361 46 L HN 0.367 8.647 8.230 0.084 0.000 0.410 47 V N 0.037 119.995 119.914 0.074 0.000 2.488 47 V HA -0.020 4.125 4.120 0.041 0.000 0.277 47 V C 0.858 176.979 176.094 0.045 0.000 1.046 47 V CA -0.087 62.243 62.300 0.050 0.000 0.986 47 V CB 0.656 32.502 31.823 0.038 0.000 0.989 47 V HN 0.650 8.893 8.190 0.089 0.000 0.475 48 L N 5.399 126.642 121.223 0.034 0.000 2.642 48 L HA -0.279 4.078 4.340 0.028 0.000 0.236 48 L C 0.271 177.155 176.870 0.023 0.000 1.169 48 L CA 2.021 56.877 54.840 0.027 0.000 0.851 48 L CB -0.355 41.717 42.059 0.021 0.000 0.968 48 L HN 0.733 8.982 8.230 0.032 0.000 0.453 49 D N -4.370 116.045 120.400 0.024 0.000 2.380 49 D HA 0.011 4.661 4.640 0.016 0.000 0.212 49 D C 0.348 176.661 176.300 0.023 0.000 1.021 49 D CA 0.222 54.234 54.000 0.019 0.000 0.884 49 D CB 1.224 42.033 40.800 0.014 0.000 1.001 49 D HN -0.456 7.803 8.370 0.028 0.127 0.506 50 G N -0.349 108.471 108.800 0.034 0.000 2.504 50 G HA2 0.306 4.284 3.960 0.029 0.000 0.288 50 G HA3 0.306 4.299 3.960 0.054 0.000 0.288 50 G C -0.906 174.027 174.900 0.055 0.000 1.182 50 G CA -1.799 43.327 45.100 0.043 0.000 0.894 50 G HN -0.294 7.827 8.290 0.038 0.192 0.521 51 P HA -0.321 4.129 4.420 0.049 0.000 0.217 51 P C 1.183 178.528 177.300 0.075 0.000 1.148 51 P CA 2.196 65.338 63.100 0.070 0.000 0.828 51 P CB -0.074 31.680 31.700 0.091 0.000 0.783 52 A N -2.047 120.837 122.820 0.106 0.000 1.883 52 A HA -0.336 4.011 4.320 0.047 0.000 0.217 52 A C 1.519 179.122 177.584 0.032 0.000 1.186 52 A CA 3.003 55.085 52.037 0.076 0.000 0.624 52 A CB -1.059 18.023 19.000 0.137 0.000 0.822 52 A HN 0.263 8.454 8.150 0.136 0.040 0.444 53 A N -2.210 120.635 122.820 0.041 0.000 1.970 53 A HA -0.093 4.237 4.320 0.016 0.000 0.216 53 A C 2.187 179.782 177.584 0.019 0.000 1.170 53 A CA 2.066 54.118 52.037 0.025 0.000 0.645 53 A CB -0.262 18.755 19.000 0.029 0.000 0.816 53 A HN -0.590 7.595 8.150 0.058 0.000 0.447 54 L N -2.836 118.402 121.223 0.025 0.000 2.056 54 L HA -0.318 4.032 4.340 0.017 0.000 0.207 54 L C 2.418 179.299 176.870 0.018 0.000 1.078 54 L CA 2.819 57.672 54.840 0.021 0.000 0.749 54 L CB -0.416 41.657 42.059 0.024 0.000 0.901 54 L HN -0.447 7.803 8.230 0.034 0.000 0.433 55 D N -2.810 117.603 120.400 0.020 0.000 2.144 55 D HA -0.219 4.431 4.640 0.018 0.000 0.199 55 D C 1.240 177.544 176.300 0.006 0.000 0.984 55 D CA 2.333 56.342 54.000 0.016 0.000 0.834 55 D CB 0.759 41.569 40.800 0.017 0.000 0.955 55 D HN 0.140 8.408 8.370 0.027 0.118 0.465 56 G N -2.448 106.353 108.800 0.003 0.000 2.253 56 G HA2 -0.418 3.663 3.960 -0.002 0.000 0.251 56 G HA3 -0.418 3.542 3.960 -0.001 0.000 0.251 56 G C 0.453 175.345 174.900 -0.014 0.000 0.998 56 G CA 0.674 45.772 45.100 -0.003 0.000 0.621 56 G HN -0.382 7.826 8.290 0.007 0.085 0.524 57 K N -0.283 120.106 120.400 -0.019 0.000 2.366 57 K HA -0.072 4.233 4.320 -0.024 0.000 0.198 57 K C -0.297 176.267 176.600 -0.060 0.000 1.044 57 K CA 0.768 57.037 56.287 -0.031 0.000 0.973 57 K CB 0.571 33.057 32.500 -0.023 0.000 0.767 57 K HN -0.621 7.708 8.250 -0.014 -0.086 0.475 58 M N -0.436 119.121 119.600 -0.072 0.000 2.336 58 M HA 0.068 4.466 4.480 -0.137 0.000 0.342 58 M C -3.005 173.252 176.300 -0.072 0.000 1.128 58 M CA 0.019 55.250 55.300 -0.116 0.000 1.016 58 M CB 2.354 34.842 32.600 -0.186 0.000 1.665 58 M HN -0.729 7.504 8.290 -0.051 0.027 0.445 59 E N 4.414 124.571 120.200 -0.072 0.000 2.416 59 E HA 0.390 4.729 4.350 -0.018 0.000 0.273 59 E C -1.427 175.159 176.600 -0.023 0.000 0.935 59 E CA -2.192 54.187 56.400 -0.035 0.000 0.784 59 E CB 4.244 33.926 29.700 -0.031 0.000 1.301 59 E HN 0.530 9.136 8.360 -0.097 -0.305 0.454 60 T N -0.117 114.440 114.554 0.005 0.000 2.793 60 T HA -0.232 4.146 4.350 0.047 0.000 0.289 60 T C 0.504 175.218 174.700 0.024 0.000 0.956 60 T CA 1.594 63.711 62.100 0.028 0.000 1.177 60 T CB -0.665 68.222 68.868 0.032 0.000 0.897 60 T HN 0.436 8.679 8.240 0.006 0.000 0.533 61 G N 6.549 115.372 108.800 0.038 0.000 2.195 61 G HA2 -0.314 3.743 3.960 0.078 0.000 0.224 61 G HA3 -0.314 3.677 3.960 0.052 0.000 0.224 61 G C -0.248 174.671 174.900 0.030 0.000 0.990 61 G CA -0.389 44.742 45.100 0.051 0.000 0.639 61 G HN 0.381 8.597 8.290 0.049 0.103 0.514 62 D N 1.847 122.235 120.400 -0.020 0.000 2.450 62 D HA -0.060 4.652 4.640 -0.062 -0.109 0.247 62 D C -0.043 176.210 176.300 -0.078 0.000 1.162 62 D CA 2.400 56.358 54.000 -0.069 0.000 0.879 62 D CB 0.484 41.209 40.800 -0.126 0.000 1.163 62 D HN -0.619 7.679 8.370 -0.027 0.056 0.472 63 V N 5.034 124.878 119.914 -0.116 0.000 2.415 63 V HA 0.234 4.412 4.120 -0.080 -0.106 0.267 63 V C -1.243 174.714 176.094 -0.228 0.000 1.042 63 V CA -0.359 61.829 62.300 -0.186 0.000 1.000 63 V CB 0.920 32.503 31.823 -0.399 0.000 1.015 63 V HN 0.831 8.857 8.190 -0.115 0.095 0.478 64 I N 9.585 130.073 120.570 -0.136 0.000 2.587 64 I HA -0.096 4.157 4.170 -0.155 -0.176 0.284 64 I C -0.085 175.938 176.117 -0.157 0.000 1.134 64 I CA 0.702 61.933 61.300 -0.115 0.000 1.410 64 I CB -1.704 36.302 38.000 0.009 0.000 1.392 64 I HN 0.404 8.484 8.210 -0.058 0.095 0.545 65 V N 8.129 127.944 119.914 -0.165 0.000 3.151 65 V HA 0.032 4.002 4.120 -0.250 0.000 0.241 65 V C -0.477 175.554 176.094 -0.104 0.000 1.173 65 V CA 0.320 62.519 62.300 -0.169 0.000 1.154 65 V CB 1.362 33.134 31.823 -0.085 0.000 0.898 65 V HN 1.040 9.145 8.190 -0.142 0.000 0.473 66 S N -2.715 112.925 115.700 -0.099 0.000 2.596 66 S HA 0.546 5.126 4.470 -0.120 -0.181 0.270 66 S C -2.237 172.294 174.600 -0.115 0.000 1.155 66 S CA -0.593 57.548 58.200 -0.098 0.000 0.827 66 S CB 4.056 67.232 63.200 -0.040 0.000 1.130 66 S HN -0.517 7.725 8.310 -0.113 0.000 0.467 67 V N 1.647 121.500 119.914 -0.101 0.000 2.668 67 V HA 0.368 4.570 4.120 -0.060 -0.118 0.304 67 V C -1.228 174.850 176.094 -0.026 0.000 1.071 67 V CA -2.003 60.256 62.300 -0.068 0.000 0.894 67 V CB 2.839 34.593 31.823 -0.116 0.000 1.008 67 V HN 0.695 8.817 8.190 -0.113 0.000 0.425 68 N N 9.592 128.315 118.700 0.038 0.000 2.725 68 N HA -0.442 4.359 4.740 0.102 0.000 0.249 68 N C -0.919 174.627 175.510 0.060 0.000 1.103 68 N CA 1.680 54.769 53.050 0.065 0.000 0.707 68 N CB -0.812 37.698 38.487 0.038 0.000 1.043 68 N HN 0.899 9.305 8.380 0.044 0.000 0.553 69 D N -6.451 114.011 120.400 0.103 0.000 2.946 69 D HA -0.390 4.338 4.640 0.147 0.000 0.202 69 D C -1.185 175.121 176.300 0.010 0.000 1.068 69 D CA 1.848 55.894 54.000 0.077 0.000 1.011 69 D CB 0.088 40.908 40.800 0.032 0.000 1.105 69 D HN 0.218 8.655 8.370 0.154 0.026 0.425 70 T N 2.762 117.301 114.554 -0.025 0.000 2.749 70 T HA 0.118 4.433 4.350 -0.058 0.000 0.295 70 T C -0.750 173.871 174.700 -0.131 0.000 0.936 70 T CA 0.678 62.731 62.100 -0.079 0.000 1.060 70 T CB 0.714 69.520 68.868 -0.104 0.000 0.904 70 T HN -0.106 7.903 8.240 -0.017 0.221 0.500 71 C N 9.493 128.721 119.300 -0.120 0.000 2.667 71 C HA -0.087 4.421 4.460 -0.095 -0.105 0.385 71 C C -0.566 174.272 174.990 -0.253 0.000 1.299 71 C CA 0.389 59.335 59.018 -0.119 0.000 1.554 71 C CB -0.286 27.428 27.740 -0.044 0.000 2.275 71 C HN 0.781 8.961 8.230 -0.084 0.000 0.588 72 V N 7.314 127.076 119.914 -0.254 0.000 3.214 72 V HA 0.129 3.794 4.120 -0.758 0.000 0.330 72 V C -0.690 175.393 176.094 -0.017 0.000 1.403 72 V CA -1.657 60.435 62.300 -0.347 0.000 1.143 72 V CB 0.894 32.513 31.823 -0.340 0.000 1.098 72 V HN -0.023 8.066 8.190 -0.168 0.000 0.463 73 L N 3.139 124.382 121.223 0.032 0.000 2.654 73 L HA 0.037 4.532 4.340 -0.004 -0.157 0.271 73 L C 0.069 177.247 176.870 0.513 0.000 1.169 73 L CA 0.768 55.668 54.840 0.100 0.000 0.947 73 L CB -0.164 41.859 42.059 -0.060 0.000 1.232 73 L HN -0.766 7.371 8.230 -0.021 0.081 0.486 74 G N 5.246 114.393 108.800 0.579 0.000 2.447 74 G HA2 -0.458 3.762 3.960 0.433 0.000 0.293 74 G HA3 -0.458 4.188 3.960 0.561 -0.350 0.293 74 G C 0.542 175.676 174.900 0.389 0.000 0.894 74 G CA 1.517 46.969 45.100 0.587 0.000 1.066 74 G HN 0.290 8.825 8.290 0.407 0.000 0.503 75 H N 0.857 120.048 119.070 0.202 0.000 2.257 75 H HA -0.306 4.310 4.556 0.100 0.000 0.292 75 H C -0.733 174.629 175.328 0.056 0.000 1.075 75 H CA 3.370 59.476 56.048 0.096 0.000 1.212 75 H CB 0.611 30.395 29.762 0.037 0.000 1.354 75 H HN -0.107 8.263 8.280 0.377 0.136 0.497 76 T N -9.973 104.671 114.554 0.150 0.000 3.087 76 T HA 0.093 4.516 4.350 0.121 0.000 0.351 76 T C -0.867 173.927 174.700 0.157 0.000 1.520 76 T CA -0.932 61.227 62.100 0.098 0.000 1.111 76 T CB 2.096 70.967 68.868 0.006 0.000 1.353 76 T HN -0.911 7.467 8.240 0.229 0.000 0.481 77 H N 4.729 123.842 119.070 0.073 0.000 2.426 77 H HA -0.491 4.132 4.556 0.112 0.000 0.298 77 H C 1.565 176.926 175.328 0.055 0.000 1.107 77 H CA 4.890 60.986 56.048 0.081 0.000 1.298 77 H CB 0.712 30.516 29.762 0.071 0.000 1.377 77 H HN 0.824 9.157 8.280 0.283 0.117 0.519 78 A N -1.917 120.969 122.820 0.110 0.000 1.877 78 A HA -0.347 4.003 4.320 0.049 0.000 0.216 78 A C 2.456 180.035 177.584 -0.008 0.000 1.186 78 A CA 3.227 55.287 52.037 0.039 0.000 0.620 78 A CB -1.033 17.978 19.000 0.019 0.000 0.822 78 A HN 0.462 8.678 8.150 0.130 0.012 0.443 79 Q N -1.954 117.830 119.800 -0.025 0.000 2.084 79 Q HA -0.241 4.060 4.340 -0.064 0.000 0.202 79 Q C 2.731 178.717 176.000 -0.023 0.000 0.978 79 Q CA 2.328 58.105 55.803 -0.043 0.000 0.844 79 Q CB -0.378 28.262 28.738 -0.162 0.000 0.898 79 Q HN -0.384 7.789 8.270 -0.016 0.087 0.426 80 V N -1.170 118.717 119.914 -0.045 0.000 2.343 80 V HA -0.418 3.501 4.120 -0.335 0.000 0.247 80 V C 1.703 177.600 176.094 -0.329 0.000 1.051 80 V CA 3.813 65.966 62.300 -0.244 0.000 1.036 80 V CB -1.042 30.681 31.823 -0.166 0.000 0.654 80 V HN 0.209 8.404 8.190 0.008 0.000 0.451 81 V N 0.911 120.764 119.914 -0.102 0.000 2.343 81 V HA -0.571 3.679 4.120 0.217 0.000 0.247 81 V C 1.779 177.888 176.094 0.026 0.000 1.051 81 V CA 4.533 66.858 62.300 0.041 0.000 1.036 81 V CB -0.675 31.169 31.823 0.035 0.000 0.654 81 V HN -0.333 7.796 8.190 -0.102 0.000 0.451 82 K N 0.605 120.990 120.400 -0.025 0.000 2.063 82 K HA -0.305 4.024 4.320 0.015 0.000 0.208 82 K C 2.451 179.029 176.600 -0.036 0.000 1.048 82 K CA 3.078 59.356 56.287 -0.015 0.000 0.928 82 K CB -0.594 31.893 32.500 -0.022 0.000 0.713 82 K HN -0.409 7.754 8.250 -0.037 0.066 0.442 83 I N -0.826 119.657 120.570 -0.144 0.000 2.315 83 I HA -0.377 3.742 4.170 -0.084 0.000 0.248 83 I C 2.488 178.529 176.117 -0.127 0.000 1.117 83 I CA 3.546 64.726 61.300 -0.200 0.000 1.404 83 I CB -0.140 37.646 38.000 -0.356 0.000 1.071 83 I HN 0.080 8.100 8.210 -0.187 0.077 0.419 84 F N -1.040 118.951 119.950 0.067 0.000 2.325 84 F HA -0.325 4.338 4.527 0.227 0.000 0.299 84 F C 2.025 177.921 175.800 0.160 0.000 1.090 84 F CA 1.927 60.026 58.000 0.164 0.000 1.392 84 F CB -1.162 37.924 39.000 0.142 0.000 1.053 84 F HN -0.244 7.826 8.300 -0.384 0.000 0.521 85 Q N -2.451 117.482 119.800 0.222 0.000 2.311 85 Q HA -0.232 4.186 4.340 0.131 0.000 0.203 85 Q C 1.318 177.376 176.000 0.097 0.000 0.954 85 Q CA 2.006 57.887 55.803 0.130 0.000 0.885 85 Q CB -0.080 28.705 28.738 0.080 0.000 0.963 85 Q HN -0.002 8.159 8.270 0.165 0.208 0.471 86 S N -1.658 114.096 115.700 0.090 0.000 2.428 86 S HA -0.120 4.380 4.470 0.050 0.000 0.230 86 S C -0.069 174.588 174.600 0.095 0.000 1.014 86 S CA 2.097 60.338 58.200 0.067 0.000 0.957 86 S CB 0.521 63.744 63.200 0.037 0.000 0.784 86 S HN -0.364 7.830 8.310 0.087 0.168 0.499 87 I N 2.403 123.069 120.570 0.159 0.000 2.365 87 I HA 0.283 4.533 4.170 0.133 0.000 0.291 87 I C -2.292 173.896 176.117 0.118 0.000 1.004 87 I CA -2.506 58.903 61.300 0.182 0.000 1.311 87 I CB 1.176 39.379 38.000 0.338 0.000 1.401 87 I HN -0.688 7.509 8.210 0.207 0.137 0.491 88 P HA 0.262 4.686 4.420 0.007 0.000 0.283 88 P C -1.454 175.818 177.300 -0.046 0.000 1.271 88 P CA -1.691 61.415 63.100 0.009 0.000 0.841 88 P CB 1.157 32.865 31.700 0.013 0.000 1.122 89 I N -0.404 120.124 120.570 -0.071 0.000 2.683 89 I HA -0.508 3.554 4.170 -0.181 0.000 0.286 89 I C 1.659 177.728 176.117 -0.079 0.000 1.175 89 I CA 0.843 62.077 61.300 -0.110 0.000 1.429 89 I CB -1.464 36.480 38.000 -0.093 0.000 1.371 89 I HN 0.085 8.264 8.210 -0.051 0.000 0.569 90 G N 6.242 114.983 108.800 -0.097 0.000 2.144 90 G HA2 -0.347 3.593 3.960 -0.058 0.000 0.218 90 G HA3 -0.347 3.589 3.960 -0.039 0.000 0.218 90 G C -1.574 173.307 174.900 -0.031 0.000 0.988 90 G CA -0.179 44.888 45.100 -0.056 0.000 0.659 90 G HN 0.383 8.492 8.290 -0.149 0.091 0.522 91 A N -1.599 121.199 122.820 -0.037 0.000 2.420 91 A HA 0.494 4.833 4.320 0.031 0.000 0.291 91 A C -1.943 175.677 177.584 0.060 0.000 1.228 91 A CA -1.207 50.844 52.037 0.024 0.000 0.933 91 A CB 1.426 20.459 19.000 0.055 0.000 1.428 91 A HN -0.400 7.661 8.150 -0.092 0.034 0.493 92 S N -3.233 112.542 115.700 0.125 0.000 2.570 92 S HA 0.415 5.198 4.470 0.222 -0.180 0.270 92 S C -1.453 173.275 174.600 0.214 0.000 1.149 92 S CA -0.823 57.481 58.200 0.173 0.000 0.837 92 S CB 3.670 66.939 63.200 0.114 0.000 1.124 92 S HN -0.175 8.209 8.310 0.123 0.000 0.465 93 V N 0.968 121.020 119.914 0.230 0.000 2.711 93 V HA 0.107 4.329 4.120 0.170 0.000 0.304 93 V C -1.483 174.674 176.094 0.105 0.000 1.097 93 V CA -1.300 61.111 62.300 0.185 0.000 0.906 93 V CB 3.463 35.422 31.823 0.227 0.000 1.015 93 V HN 0.541 8.831 8.190 0.238 0.042 0.427 94 D N 8.196 128.654 120.400 0.097 0.000 2.344 94 D HA 0.040 4.832 4.640 0.042 -0.127 0.253 94 D C -1.022 175.203 176.300 -0.126 0.000 1.255 94 D CA 1.296 55.340 54.000 0.073 0.000 0.894 94 D CB -0.083 40.866 40.800 0.248 0.000 1.067 94 D HN 0.356 8.797 8.370 0.118 0.000 0.492 95 L N 4.006 125.049 121.223 -0.300 0.000 2.325 95 L HA 0.474 4.787 4.340 -0.297 -0.151 0.278 95 L C -1.410 175.046 176.870 -0.689 0.000 1.023 95 L CA -1.455 53.151 54.840 -0.391 0.000 0.811 95 L CB 2.718 44.630 42.059 -0.245 0.000 1.249 95 L HN 0.843 8.825 8.230 -0.212 0.121 0.431 96 E N 2.610 122.481 120.200 -0.548 0.000 2.115 96 E HA 0.180 4.431 4.350 -0.352 -0.112 0.282 96 E C -1.865 174.646 176.600 -0.148 0.000 0.987 96 E CA -1.130 55.084 56.400 -0.311 0.000 0.797 96 E CB 0.710 30.376 29.700 -0.057 0.000 1.086 96 E HN 0.675 8.682 8.360 -0.372 0.129 0.397 97 L N 7.233 128.387 121.223 -0.116 0.000 2.305 97 L HA 0.564 4.982 4.340 -0.179 -0.186 0.284 97 L C -1.163 175.618 176.870 -0.148 0.000 1.013 97 L CA -1.633 53.118 54.840 -0.148 0.000 0.819 97 L CB 2.704 44.657 42.059 -0.177 0.000 1.227 97 L HN 0.930 8.999 8.230 -0.091 0.106 0.417 98 C N 5.644 124.775 119.300 -0.281 0.000 2.273 98 C HA 0.924 5.282 4.460 -0.643 -0.285 0.328 98 C C -1.680 173.137 174.990 -0.288 0.000 1.275 98 C CA -2.370 56.318 59.018 -0.551 0.000 1.704 98 C CB 1.923 29.073 27.740 -0.983 0.000 2.326 98 C HN 1.170 9.117 8.230 -0.267 0.122 0.517 99 R N 7.540 127.900 120.500 -0.234 0.000 2.637 99 R HA 0.314 4.618 4.340 -0.061 0.000 0.291 99 R C -0.797 175.434 176.300 -0.115 0.000 0.963 99 R CA -1.028 55.003 56.100 -0.115 0.000 0.901 99 R CB 3.006 33.248 30.300 -0.097 0.000 1.160 99 R HN 0.702 8.677 8.270 -0.301 0.115 0.457 100 G N 4.215 112.967 108.800 -0.080 0.000 2.738 100 G HA2 -0.217 3.657 3.960 -0.143 0.000 0.195 100 G HA3 -0.217 3.582 3.960 -0.268 0.000 0.195 100 G C -0.788 173.975 174.900 -0.229 0.000 1.001 100 G CA -0.326 44.666 45.100 -0.180 0.000 0.759 100 G HN 0.515 8.789 8.290 -0.026 0.000 0.494 101 Y N 2.246 122.520 120.300 -0.043 0.000 2.313 101 Y HA 0.218 4.780 4.550 0.020 0.000 0.332 101 Y C -1.960 173.954 175.900 0.023 0.000 1.071 101 Y CA -3.229 54.881 58.100 0.017 0.000 1.169 101 Y CB 0.108 38.617 38.460 0.083 0.000 1.192 101 Y HN -0.446 7.891 8.280 0.188 0.056 0.487 102 P HA -0.062 4.392 4.420 0.057 0.000 0.269 102 P C -1.199 176.172 177.300 0.119 0.000 1.209 102 P CA -0.310 62.847 63.100 0.095 0.000 0.776 102 P CB 0.835 32.578 31.700 0.072 0.000 0.876 103 L N 1.615 122.888 121.223 0.083 0.000 2.601 103 L HA -0.127 4.277 4.340 0.107 0.000 0.277 103 L C -0.089 176.845 176.870 0.106 0.000 1.219 103 L CA -0.275 54.620 54.840 0.091 0.000 0.915 103 L CB -0.284 41.808 42.059 0.055 0.000 1.160 103 L HN 0.170 8.435 8.230 0.058 0.000 0.494 104 P HA -0.042 4.463 4.420 0.142 0.000 0.216 104 P C -1.447 175.987 177.300 0.223 0.000 1.153 104 P CA 1.386 64.586 63.100 0.167 0.000 0.844 104 P CB 0.574 32.376 31.700 0.171 0.000 0.787 105 F N -1.528 118.449 119.950 0.044 0.000 2.578 105 F HA 0.147 4.691 4.527 0.029 0.000 0.311 105 F C -2.694 173.129 175.800 0.037 0.000 1.094 105 F CA -1.812 56.209 58.000 0.034 0.000 0.923 105 F CB 2.835 41.851 39.000 0.026 0.000 1.230 105 F HN -0.690 7.770 8.300 0.267 0.000 0.450 106 D N 3.051 123.135 120.400 -0.527 0.000 2.404 106 D HA 0.379 4.957 4.640 -0.104 0.000 0.267 106 D C -1.823 174.235 176.300 -0.403 0.000 1.194 106 D CA -3.105 50.706 54.000 -0.315 0.000 0.910 106 D CB 0.679 41.345 40.800 -0.224 0.000 1.090 106 D HN 0.108 7.791 8.370 -1.146 0.000 0.511 107 P HA 0.061 4.420 4.420 -0.102 0.000 0.214 107 P C -0.246 177.054 177.300 0.001 0.000 1.144 107 P CA 1.436 64.522 63.100 -0.024 0.000 0.884 107 P CB 0.974 32.808 31.700 0.224 0.000 0.784 108 D N -0.583 119.837 120.400 0.032 0.000 2.349 108 D HA -0.051 4.605 4.640 0.025 0.000 0.215 108 D C -0.701 175.603 176.300 0.007 0.000 1.016 108 D CA 0.783 54.800 54.000 0.028 0.000 0.870 108 D CB 0.189 41.018 40.800 0.049 0.000 0.917 108 D HN 0.183 8.589 8.370 0.060 0.000 0.524 109 D N -1.766 118.626 120.400 -0.012 0.000 2.359 109 D HA 0.136 4.769 4.640 -0.011 0.000 0.230 109 D C -0.053 176.223 176.300 -0.040 0.000 1.118 109 D CA -2.733 51.253 54.000 -0.022 0.000 0.844 109 D CB 1.244 42.030 40.800 -0.024 0.000 1.059 109 D HN -0.219 8.063 8.370 -0.021 0.076 0.493 110 P HA -0.051 4.350 4.420 -0.033 0.000 0.219 110 P C 0.708 177.988 177.300 -0.034 0.000 1.154 110 P CA 1.387 64.469 63.100 -0.029 0.000 0.826 110 P CB 0.990 32.680 31.700 -0.017 0.000 0.795 111 N N -3.996 114.687 118.700 -0.028 0.000 2.586 111 N HA -0.269 4.459 4.740 -0.020 0.000 0.191 111 N C 1.025 176.517 175.510 -0.029 0.000 1.085 111 N CA 1.989 55.024 53.050 -0.024 0.000 0.921 111 N CB -0.964 37.511 38.487 -0.019 0.000 0.954 111 N HN 0.356 8.667 8.380 -0.025 0.055 0.448 112 T N -4.361 110.168 114.554 -0.042 0.000 3.044 112 T HA -0.037 4.291 4.350 -0.036 0.000 0.255 112 T C 0.077 174.751 174.700 -0.044 0.000 1.073 112 T CA 1.041 63.113 62.100 -0.047 0.000 1.125 112 T CB 0.803 69.628 68.868 -0.071 0.000 0.908 112 T HN -0.744 7.337 8.240 -0.049 0.130 0.480 113 S N 0.966 116.639 115.700 -0.045 0.000 2.929 113 S HA 0.107 4.558 4.470 -0.031 0.000 0.311 113 S C -1.583 172.999 174.600 -0.030 0.000 1.213 113 S CA -1.080 57.096 58.200 -0.039 0.000 0.908 113 S CB 1.062 64.231 63.200 -0.052 0.000 1.287 113 S HN -0.510 7.772 8.310 -0.046 0.000 0.594 114 L N 1.557 122.765 121.223 -0.025 0.000 2.503 114 L HA -0.050 4.281 4.340 -0.015 0.000 0.287 114 L C 1.135 177.993 176.870 -0.020 0.000 1.252 114 L CA 0.670 55.499 54.840 -0.019 0.000 0.835 114 L CB -0.097 41.954 42.059 -0.014 0.000 1.099 114 L HN -0.142 8.072 8.230 -0.026 0.000 0.516 115 V N -0.502 119.403 119.914 -0.014 0.000 6.029 115 V HA -0.344 3.771 4.120 -0.009 0.000 0.242 115 V C -1.835 174.250 176.094 -0.014 0.000 0.637 115 V CA 0.996 63.289 62.300 -0.012 0.000 0.603 115 V CB 0.034 31.852 31.823 -0.008 0.000 0.423 115 V HN 0.308 8.491 8.190 -0.011 0.000 0.520 116 T N 3.121 117.667 114.554 -0.013 0.000 2.807 116 T HA 0.229 4.569 4.350 -0.016 0.000 0.277 116 T C -1.286 173.408 174.700 -0.010 0.000 1.006 116 T CA -2.634 59.458 62.100 -0.014 0.000 1.006 116 T CB 1.169 70.027 68.868 -0.017 0.000 1.274 116 T HN -0.332 7.901 8.240 -0.012 0.000 0.569 117 S N 1.522 117.217 115.700 -0.009 0.000 2.563 117 S HA -0.040 4.427 4.470 -0.005 0.000 0.284 117 S C 1.132 175.728 174.600 -0.006 0.000 1.331 117 S CA 0.714 58.910 58.200 -0.007 0.000 1.047 117 S CB 0.550 63.746 63.200 -0.007 0.000 0.859 117 S HN 0.067 8.370 8.310 -0.011 0.000 0.514 118 V N 2.217 122.128 119.914 -0.005 0.000 3.630 118 V HA -0.136 3.981 4.120 -0.005 0.000 0.273 118 V C -0.189 175.902 176.094 -0.005 0.000 1.248 118 V CA 1.112 63.409 62.300 -0.004 0.000 1.170 118 V CB -0.520 31.301 31.823 -0.003 0.000 0.899 118 V HN 0.399 8.586 8.190 -0.004 0.000 0.457 119 A N -0.565 122.252 122.820 -0.005 0.000 2.387 119 A HA 0.090 4.407 4.320 -0.005 0.000 0.234 119 A C -0.464 177.116 177.584 -0.006 0.000 1.253 119 A CA 0.045 52.079 52.037 -0.005 0.000 0.894 119 A CB 0.365 19.362 19.000 -0.005 0.000 0.963 119 A HN -0.135 7.889 8.150 -0.005 0.123 0.508 120 I N 0.497 121.062 120.570 -0.007 0.000 2.460 120 I HA 0.118 4.282 4.170 -0.009 0.000 0.277 120 I C -1.858 174.254 176.117 -0.008 0.000 1.057 120 I CA -1.152 60.143 61.300 -0.009 0.000 1.179 120 I CB -1.509 36.485 38.000 -0.010 0.000 1.329 120 I HN -0.648 7.353 8.210 -0.007 0.206 0.478 121 L N 5.662 126.880 121.223 -0.007 0.000 2.362 121 L HA 0.290 4.626 4.340 -0.007 0.000 0.275 121 L C -1.113 175.753 176.870 -0.007 0.000 0.998 121 L CA -0.788 54.048 54.840 -0.007 0.000 0.820 121 L CB 1.324 43.379 42.059 -0.006 0.000 1.270 121 L HN -0.028 8.198 8.230 -0.007 0.000 0.415 122 D N 3.358 123.754 120.400 -0.007 0.000 2.857 122 D HA 0.205 4.842 4.640 -0.006 0.000 0.227 122 D C 0.178 176.475 176.300 -0.006 0.000 1.192 122 D CA -0.877 53.119 54.000 -0.007 0.000 0.857 122 D CB 3.019 43.814 40.800 -0.008 0.000 1.645 122 D HN 0.070 8.436 8.370 -0.007 0.000 0.482 123 K N 0.260 120.657 120.400 -0.005 0.000 2.281 123 K HA -0.197 4.120 4.320 -0.004 0.000 0.203 123 K C 0.356 176.954 176.600 -0.004 0.000 1.046 123 K CA 0.905 57.189 56.287 -0.004 0.000 0.938 123 K CB -0.201 32.297 32.500 -0.004 0.000 0.737 123 K HN 0.184 8.431 8.250 -0.005 0.000 0.458 124 E N 2.634 122.831 120.200 -0.005 0.000 2.313 124 E HA 0.177 4.524 4.350 -0.004 0.000 0.276 124 E C -1.374 175.223 176.600 -0.005 0.000 1.031 124 E CA -2.537 53.860 56.400 -0.005 0.000 0.857 124 E CB 0.383 30.080 29.700 -0.005 0.000 1.040 124 E HN -0.344 8.363 8.360 -0.005 -0.350 0.408 125 P HA 0.000 4.417 4.420 -0.004 0.000 0.216 125 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 125 P CB 0.000 31.698 31.700 -0.003 0.000 0.726