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 2p3m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKLMIIEGE VVSGLGEGRY FLSLPPYKEI FKKILGFEPY EGTLNLKLDR DATA SEQUENCE EFDINKFKYI ETEDFEFNGK RFFGVKVLPI KILIGNKKID GAIVVPKKTY DATA SEQUENCE HSSEIIEIIA PMKLREQFNL KDGDVIKILI KGDKDE 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 4.489 4.480 0.015 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.308 55.300 0.014 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 V N 2.723 122.651 119.914 0.023 0.000 2.789 2 V HA 0.400 4.697 4.120 0.032 -0.157 0.311 2 V C -1.618 174.499 176.094 0.037 0.000 1.073 2 V CA -1.442 60.877 62.300 0.032 0.000 0.921 2 V CB 3.224 35.068 31.823 0.035 0.000 1.009 2 V HN 0.140 8.344 8.190 0.022 0.000 0.426 3 K N 7.287 127.716 120.400 0.047 0.000 2.234 3 K HA 0.126 4.472 4.320 0.042 0.000 0.277 3 K C -1.626 175.024 176.600 0.083 0.000 1.038 3 K CA -0.768 55.551 56.287 0.054 0.000 0.888 3 K CB 0.645 33.172 32.500 0.044 0.000 1.091 3 K HN 0.035 8.316 8.250 0.050 0.000 0.467 4 L N 4.418 125.685 121.223 0.074 0.000 2.334 4 L HA 0.519 5.036 4.340 0.099 -0.117 0.273 4 L C -0.232 176.694 176.870 0.094 0.000 1.013 4 L CA -1.481 53.409 54.840 0.083 0.000 0.816 4 L CB 2.501 44.593 42.059 0.056 0.000 1.278 4 L HN 0.351 8.616 8.230 0.057 0.000 0.431 5 M N 3.248 122.914 119.600 0.109 0.000 2.501 5 M HA 0.350 4.884 4.480 0.090 0.000 0.293 5 M C -2.482 173.864 176.300 0.077 0.000 1.192 5 M CA -0.659 54.707 55.300 0.111 0.000 0.886 5 M CB 3.977 36.696 32.600 0.199 0.000 1.710 5 M HN 0.297 8.648 8.290 0.102 0.000 0.457 6 I N 3.265 123.874 120.570 0.066 0.000 2.498 6 I HA 0.715 5.054 4.170 0.038 -0.146 0.290 6 I C -0.753 175.397 176.117 0.055 0.000 1.032 6 I CA -2.017 59.311 61.300 0.047 0.000 1.073 6 I CB 1.240 39.260 38.000 0.032 0.000 1.251 6 I HN 0.117 8.368 8.210 0.068 0.000 0.426 7 I N 6.112 126.714 120.570 0.054 0.000 2.730 7 I HA 0.312 4.518 4.170 0.060 0.000 0.298 7 I C -1.785 174.350 176.117 0.029 0.000 1.089 7 I CA -1.136 60.200 61.300 0.061 0.000 1.041 7 I CB 3.610 41.676 38.000 0.111 0.000 1.235 7 I HN 0.316 8.551 8.210 0.042 0.000 0.423 8 E N 2.680 122.894 120.200 0.023 0.000 2.191 8 E HA 0.515 4.859 4.350 -0.010 0.000 0.274 8 E C -0.749 175.849 176.600 -0.003 0.000 0.948 8 E CA -1.131 55.270 56.400 0.002 0.000 0.802 8 E CB 2.799 32.501 29.700 0.003 0.000 1.137 8 E HN 0.521 8.900 8.360 0.033 0.000 0.397 9 G N 0.711 109.497 108.800 -0.023 0.000 2.620 9 G HA2 0.482 4.576 3.960 -0.017 0.000 0.301 9 G HA3 0.482 4.417 3.960 -0.042 0.000 0.301 9 G C -3.023 171.856 174.900 -0.036 0.000 1.347 9 G CA -0.701 44.382 45.100 -0.030 0.000 0.971 9 G HN 0.030 8.300 8.290 -0.033 0.000 0.488 10 E N 1.774 121.956 120.200 -0.031 0.000 2.191 10 E HA 0.718 5.195 4.350 -0.034 -0.147 0.274 10 E C -0.261 176.318 176.600 -0.035 0.000 0.948 10 E CA -2.785 53.596 56.400 -0.031 0.000 0.802 10 E CB 3.775 33.463 29.700 -0.020 0.000 1.137 10 E HN -0.090 8.255 8.360 -0.025 0.000 0.397 11 V N 5.242 125.133 119.914 -0.038 0.000 2.493 11 V HA -0.144 3.949 4.120 -0.044 0.000 0.292 11 V C -0.262 175.816 176.094 -0.027 0.000 1.016 11 V CA 2.021 64.299 62.300 -0.037 0.000 1.097 11 V CB -1.318 30.483 31.823 -0.036 0.000 0.947 11 V HN 0.266 8.433 8.190 -0.038 0.000 0.479 12 V N 5.163 125.061 119.914 -0.026 0.000 3.001 12 V HA 0.484 4.595 4.120 -0.016 0.000 0.314 12 V C -1.696 174.388 176.094 -0.016 0.000 1.099 12 V CA -2.511 59.778 62.300 -0.018 0.000 0.989 12 V CB 2.711 34.523 31.823 -0.017 0.000 1.040 12 V HN 0.048 8.220 8.190 -0.030 0.000 0.434 13 S N 2.454 118.147 115.700 -0.012 0.000 2.489 13 S HA 0.042 4.505 4.470 -0.010 0.000 0.277 13 S C -0.308 174.288 174.600 -0.007 0.000 1.230 13 S CA 0.311 58.505 58.200 -0.010 0.000 1.053 13 S CB -0.420 62.775 63.200 -0.009 0.000 0.955 13 S HN 0.171 8.475 8.310 -0.011 0.000 0.488 14 G N 5.641 114.438 108.800 -0.005 0.000 2.505 14 G HA2 0.295 4.254 3.960 -0.001 0.000 0.292 14 G HA3 0.295 4.256 3.960 0.001 0.000 0.292 14 G C -2.911 171.991 174.900 0.005 0.000 1.332 14 G CA 0.580 45.680 45.100 -0.000 0.000 1.286 14 G HN 0.245 8.531 8.290 -0.006 0.000 0.606 15 L N 0.990 122.213 121.223 0.000 0.000 1.978 15 L HA 0.288 4.634 4.340 0.009 0.000 0.210 15 L C 1.127 177.985 176.870 -0.020 0.000 1.184 15 L CA 0.889 55.724 54.840 -0.008 0.000 1.208 15 L CB 0.811 42.854 42.059 -0.026 0.000 2.497 15 L HN -0.189 8.039 8.230 -0.003 0.000 0.519 16 G N 0.426 109.213 108.800 -0.022 0.000 2.432 16 G HA2 -0.364 3.569 3.960 -0.045 0.000 0.219 16 G HA3 -0.364 3.583 3.960 -0.022 0.000 0.219 16 G C 0.546 175.440 174.900 -0.009 0.000 1.135 16 G CA 1.734 46.818 45.100 -0.026 0.000 0.767 16 G HN 0.073 8.352 8.290 -0.018 0.000 0.550 17 E N 0.757 120.960 120.200 0.005 0.000 2.153 17 E HA -0.140 4.216 4.350 0.011 0.000 0.194 17 E C 0.396 177.018 176.600 0.036 0.000 0.988 17 E CA 0.576 56.985 56.400 0.016 0.000 0.811 17 E CB 0.188 29.898 29.700 0.016 0.000 0.746 17 E HN 0.202 8.542 8.360 0.003 0.023 0.466 18 G N -2.139 106.697 108.800 0.060 0.000 2.332 18 G HA2 0.136 4.169 3.960 0.121 0.000 0.310 18 G HA3 0.136 4.220 3.960 0.206 0.000 0.310 18 G C -1.366 173.610 174.900 0.126 0.000 1.123 18 G CA -0.467 44.717 45.100 0.139 0.000 0.873 18 G HN -0.772 7.536 8.290 0.048 0.010 0.460 19 R N 2.703 123.298 120.500 0.159 0.000 2.467 19 R HA 0.273 4.518 4.340 -0.159 0.000 0.299 19 R C -1.195 175.155 176.300 0.083 0.000 1.120 19 R CA -0.454 55.646 56.100 0.000 0.000 0.940 19 R CB 0.329 30.623 30.300 -0.010 0.000 1.161 19 R HN 0.291 8.675 8.270 0.191 0.000 0.506 20 Y N 0.879 121.007 120.300 -0.288 0.000 2.725 20 Y HA 0.201 4.674 4.550 -0.128 0.000 0.333 20 Y C -2.295 173.271 175.900 -0.556 0.000 1.242 20 Y CA -1.858 56.076 58.100 -0.277 0.000 1.059 20 Y CB 0.690 39.087 38.460 -0.105 0.000 1.306 20 Y HN -0.112 7.795 8.280 -0.620 0.000 0.454 21 F N -0.387 119.425 119.950 -0.229 0.000 2.469 21 F HA 0.228 4.573 4.527 -0.302 0.000 0.332 21 F C -0.496 174.953 175.800 -0.585 0.000 1.103 21 F CA -0.511 57.289 58.000 -0.334 0.000 0.979 21 F CB 1.889 40.852 39.000 -0.061 0.000 1.137 21 F HN -0.014 8.364 8.300 0.129 0.000 0.463 22 L N 1.278 122.423 121.223 -0.130 0.000 2.577 22 L HA 0.071 4.404 4.340 -0.011 0.000 0.225 22 L C 0.532 177.477 176.870 0.125 0.000 1.053 22 L CA 0.892 55.730 54.840 -0.003 0.000 0.866 22 L CB 0.631 42.684 42.059 -0.009 0.000 1.132 22 L HN 0.374 8.542 8.230 -0.103 0.000 0.486 23 S N -1.743 114.013 115.700 0.094 0.000 2.399 23 S HA -0.302 4.190 4.470 0.036 0.000 0.231 23 S C -0.511 174.167 174.600 0.130 0.000 1.022 23 S CA 2.198 60.448 58.200 0.083 0.000 0.983 23 S CB -0.013 63.227 63.200 0.066 0.000 0.803 23 S HN -0.119 8.236 8.310 0.074 0.000 0.480 24 L N 0.031 121.385 121.223 0.219 0.000 2.473 24 L HA -0.069 4.315 4.340 0.074 0.000 0.268 24 L C -1.213 175.666 176.870 0.015 0.000 1.215 24 L CA -0.276 54.641 54.840 0.128 0.000 0.823 24 L CB -0.717 41.447 42.059 0.174 0.000 1.099 24 L HN -0.628 7.748 8.230 0.295 0.031 0.483 25 P HA -0.009 4.384 4.420 -0.045 0.000 0.213 25 P C -0.847 176.258 177.300 -0.325 0.000 1.170 25 P CA 3.326 66.333 63.100 -0.156 0.000 0.898 25 P CB -1.761 29.905 31.700 -0.058 0.000 0.787 26 P HA 0.004 4.309 4.420 -0.541 -0.210 0.218 26 P C 1.496 178.410 177.300 -0.643 0.000 1.149 26 P CA 2.456 65.068 63.100 -0.813 0.000 0.817 26 P CB -0.331 30.581 31.700 -1.313 0.000 0.785 27 Y N -2.050 118.060 120.300 -0.317 0.000 2.163 27 Y HA -0.359 4.002 4.550 -0.315 0.000 0.288 27 Y C 2.468 178.385 175.900 0.027 0.000 1.136 27 Y CA 3.641 61.651 58.100 -0.151 0.000 1.147 27 Y CB -1.016 37.490 38.460 0.077 0.000 0.987 27 Y HN -0.693 7.173 8.280 -0.652 0.023 0.509 28 K N -1.184 119.352 120.400 0.227 0.000 2.097 28 K HA -0.396 4.137 4.320 0.354 0.000 0.205 28 K C 2.290 178.945 176.600 0.092 0.000 1.050 28 K CA 3.655 60.070 56.287 0.214 0.000 0.938 28 K CB -0.541 32.034 32.500 0.126 0.000 0.718 28 K HN -0.419 7.933 8.250 0.171 0.000 0.442 29 E N -0.328 119.850 120.200 -0.037 0.000 2.047 29 E HA -0.308 4.017 4.350 -0.042 0.000 0.191 29 E C 2.420 178.944 176.600 -0.127 0.000 0.987 29 E CA 2.908 59.256 56.400 -0.087 0.000 0.799 29 E CB -0.032 29.580 29.700 -0.147 0.000 0.752 29 E HN -0.545 7.750 8.360 -0.084 0.015 0.449 30 I N -0.299 120.129 120.570 -0.237 0.000 2.315 30 I HA -0.422 3.590 4.170 -0.263 0.000 0.248 30 I C 1.474 177.458 176.117 -0.221 0.000 1.117 30 I CA 3.115 64.230 61.300 -0.310 0.000 1.404 30 I CB 0.135 37.823 38.000 -0.520 0.000 1.071 30 I HN -0.540 7.498 8.210 -0.288 0.000 0.419 31 F N -0.497 119.383 119.950 -0.116 0.000 2.146 31 F HA -0.419 4.022 4.527 -0.143 0.000 0.298 31 F C 1.805 177.469 175.800 -0.227 0.000 1.096 31 F CA 3.299 61.213 58.000 -0.143 0.000 1.275 31 F CB -0.562 38.390 39.000 -0.081 0.000 1.008 31 F HN -0.449 7.803 8.300 -0.081 0.000 0.480 32 K N -0.130 120.293 120.400 0.039 0.000 2.211 32 K HA -0.354 4.079 4.320 -0.130 -0.191 0.203 32 K C 1.877 178.435 176.600 -0.070 0.000 1.050 32 K CA 2.842 59.100 56.287 -0.049 0.000 0.945 32 K CB -0.109 32.400 32.500 0.015 0.000 0.732 32 K HN -0.198 8.109 8.250 0.096 0.000 0.451 33 K N -1.288 119.072 120.400 -0.066 0.000 2.057 33 K HA -0.201 4.088 4.320 -0.051 0.000 0.206 33 K C 2.057 178.616 176.600 -0.069 0.000 1.050 33 K CA 2.816 59.062 56.287 -0.067 0.000 0.935 33 K CB -0.053 32.395 32.500 -0.086 0.000 0.715 33 K HN -0.652 7.452 8.250 -0.066 0.106 0.439 34 I N -2.371 118.153 120.570 -0.078 0.000 2.480 34 I HA -0.267 3.879 4.170 -0.041 0.000 0.251 34 I C 1.592 177.654 176.117 -0.091 0.000 1.124 34 I CA 2.839 64.104 61.300 -0.058 0.000 1.444 34 I CB 0.887 38.869 38.000 -0.030 0.000 1.098 34 I HN -0.620 7.455 8.210 -0.081 0.086 0.428 35 L N -3.569 117.528 121.223 -0.209 0.000 2.470 35 L HA 0.177 4.398 4.340 -0.198 0.000 0.219 35 L C 0.925 177.634 176.870 -0.269 0.000 1.071 35 L CA 0.326 54.937 54.840 -0.381 0.000 0.850 35 L CB 1.286 42.715 42.059 -1.051 0.000 1.040 35 L HN 0.078 8.178 8.230 -0.216 0.000 0.475 36 G N -0.853 107.831 108.800 -0.194 0.000 2.143 36 G HA2 -0.346 3.706 3.960 -0.006 0.000 0.249 36 G HA3 -0.346 3.645 3.960 0.052 0.000 0.249 36 G C -1.120 173.844 174.900 0.106 0.000 0.981 36 G CA 0.509 45.601 45.100 -0.014 0.000 0.665 36 G HN 0.018 8.074 8.290 -0.197 0.116 0.528 37 F N -5.081 114.901 119.950 0.054 0.000 2.686 37 F HA 0.312 4.863 4.527 0.041 0.000 0.311 37 F C -2.316 173.518 175.800 0.057 0.000 1.128 37 F CA -2.756 55.271 58.000 0.045 0.000 0.946 37 F CB 1.136 40.155 39.000 0.032 0.000 1.336 37 F HN -0.884 7.013 8.300 -0.587 0.051 0.457 38 E N 1.203 121.625 120.200 0.369 0.000 2.081 38 E HA 0.252 4.710 4.350 0.180 0.000 0.281 38 E C -1.343 175.450 176.600 0.321 0.000 0.986 38 E CA -2.795 53.756 56.400 0.252 0.000 0.796 38 E CB 0.204 30.003 29.700 0.165 0.000 1.085 38 E HN 0.073 8.644 8.360 0.352 0.000 0.398 39 P HA -0.129 4.568 4.420 0.327 -0.081 0.272 39 P C -1.161 176.194 177.300 0.092 0.000 1.230 39 P CA -0.405 62.796 63.100 0.167 0.000 0.788 39 P CB 0.821 32.432 31.700 -0.148 0.000 0.949 40 Y N 1.382 121.673 120.300 -0.015 0.000 2.330 40 Y HA -0.138 4.412 4.550 0.001 0.000 0.341 40 Y C 0.764 176.646 175.900 -0.030 0.000 1.278 40 Y CA 0.305 58.395 58.100 -0.017 0.000 1.453 40 Y CB 1.742 40.188 38.460 -0.024 0.000 1.342 40 Y HN -0.063 8.353 8.280 0.227 0.000 0.590 41 E N 3.891 123.745 120.200 -0.576 0.000 1.852 41 E HA -0.113 4.145 4.350 -0.153 0.000 0.276 41 E C -0.903 175.705 176.600 0.012 0.000 1.163 41 E CA 0.351 56.581 56.400 -0.282 0.000 1.117 41 E CB -1.242 28.204 29.700 -0.424 0.000 1.124 41 E HN 0.421 7.865 8.360 -1.527 0.000 0.458 42 G N 2.392 111.273 108.800 0.136 0.000 2.441 42 G HA2 0.046 4.038 3.960 0.052 0.000 0.294 42 G HA3 0.046 4.138 3.960 0.218 0.000 0.294 42 G C -2.381 172.585 174.900 0.111 0.000 1.393 42 G CA 0.098 45.281 45.100 0.139 0.000 0.796 42 G HN -0.381 7.936 8.290 0.108 0.038 0.494 43 T N -2.903 111.699 114.554 0.079 0.000 2.896 43 T HA 0.555 5.072 4.350 0.055 -0.133 0.297 43 T C -1.374 173.338 174.700 0.020 0.000 1.108 43 T CA -1.649 60.487 62.100 0.061 0.000 1.004 43 T CB 3.549 72.475 68.868 0.096 0.000 1.159 43 T HN -0.241 8.035 8.240 0.060 0.000 0.499 44 L N 2.187 123.407 121.223 -0.005 0.000 2.298 44 L HA 0.346 4.670 4.340 -0.027 0.000 0.284 44 L C -2.151 174.696 176.870 -0.038 0.000 1.013 44 L CA -0.733 54.089 54.840 -0.030 0.000 0.824 44 L CB 2.446 44.473 42.059 -0.052 0.000 1.221 44 L HN 0.631 8.750 8.230 -0.006 0.108 0.418 45 N N 6.923 125.604 118.700 -0.033 0.000 2.425 45 N HA 0.328 5.176 4.740 -0.045 -0.135 0.268 45 N C -1.459 174.022 175.510 -0.048 0.000 0.991 45 N CA 0.012 53.039 53.050 -0.037 0.000 0.931 45 N CB 1.256 39.732 38.487 -0.020 0.000 1.130 45 N HN 0.460 8.824 8.380 -0.027 0.000 0.493 46 L N 3.133 124.318 121.223 -0.063 0.000 2.365 46 L HA 0.662 5.171 4.340 -0.051 -0.199 0.273 46 L C -1.689 175.150 176.870 -0.052 0.000 1.000 46 L CA -1.343 53.461 54.840 -0.061 0.000 0.819 46 L CB 3.807 45.818 42.059 -0.080 0.000 1.284 46 L HN 0.214 8.399 8.230 -0.076 0.000 0.418 47 K N 3.245 123.624 120.400 -0.034 0.000 2.183 47 K HA 0.459 4.895 4.320 -0.020 -0.128 0.274 47 K C -1.342 175.252 176.600 -0.011 0.000 1.009 47 K CA -0.844 55.431 56.287 -0.020 0.000 0.888 47 K CB 2.063 34.556 32.500 -0.012 0.000 1.078 47 K HN -0.116 8.115 8.250 -0.032 0.000 0.459 48 L N 5.308 126.533 121.223 0.004 0.000 2.313 48 L HA 0.402 4.751 4.340 0.015 0.000 0.268 48 L C 0.099 176.988 176.870 0.033 0.000 1.010 48 L CA -1.265 53.589 54.840 0.023 0.000 0.814 48 L CB 2.515 44.604 42.059 0.050 0.000 1.304 48 L HN 0.466 8.701 8.230 0.007 0.000 0.441 49 D N -0.931 119.490 120.400 0.036 0.000 2.319 49 D HA -0.085 4.632 4.640 0.028 -0.060 0.230 49 D C -1.096 175.232 176.300 0.048 0.000 1.094 49 D CA 0.141 54.162 54.000 0.035 0.000 0.856 49 D CB 0.341 41.157 40.800 0.027 0.000 0.915 49 D HN 0.238 8.630 8.370 0.036 0.000 0.517 50 R N -1.946 118.596 120.500 0.069 0.000 2.626 50 R HA 0.244 4.622 4.340 0.064 0.000 0.274 50 R C -0.908 175.463 176.300 0.119 0.000 1.031 50 R CA -1.128 55.022 56.100 0.083 0.000 0.898 50 R CB 3.153 33.508 30.300 0.091 0.000 1.222 50 R HN -0.525 7.703 8.270 0.077 0.088 0.455 51 E N 2.239 122.502 120.200 0.105 0.000 2.415 51 E HA -0.072 4.527 4.350 0.142 -0.164 0.262 51 E C -1.174 175.550 176.600 0.206 0.000 1.038 51 E CA 0.317 56.798 56.400 0.135 0.000 0.921 51 E CB 0.542 30.296 29.700 0.089 0.000 0.950 51 E HN 0.205 8.611 8.360 0.077 0.000 0.438 52 F N 2.409 122.398 119.950 0.065 0.000 2.556 52 F HA 0.338 4.948 4.527 0.140 0.000 0.314 52 F C -2.138 173.715 175.800 0.089 0.000 1.106 52 F CA -0.399 57.660 58.000 0.097 0.000 0.911 52 F CB 3.895 42.938 39.000 0.072 0.000 1.190 52 F HN -0.290 8.191 8.300 0.301 0.000 0.448 53 D N 6.061 126.428 120.400 -0.055 0.000 2.788 53 D HA 0.282 5.054 4.640 0.221 0.000 0.247 53 D C -0.070 176.242 176.300 0.019 0.000 1.236 53 D CA -0.932 53.112 54.000 0.074 0.000 0.898 53 D CB 3.192 43.990 40.800 -0.002 0.000 1.401 53 D HN 0.136 8.232 8.370 -0.457 0.000 0.549 54 I N 4.186 124.868 120.570 0.187 0.000 2.567 54 I HA -0.314 4.096 4.170 0.399 0.000 0.257 54 I C -0.052 176.150 176.117 0.143 0.000 1.184 54 I CA 1.941 63.356 61.300 0.192 0.000 1.451 54 I CB 0.368 38.345 38.000 -0.039 0.000 1.089 54 I HN 0.450 8.787 8.210 0.212 0.000 0.441 55 N N -0.449 118.288 118.700 0.061 0.000 2.571 55 N HA -0.178 4.844 4.740 0.469 0.000 0.189 55 N C 0.162 175.715 175.510 0.072 0.000 1.154 55 N CA 1.798 54.959 53.050 0.185 0.000 0.907 55 N CB -0.637 37.911 38.487 0.103 0.000 0.977 55 N HN 0.320 8.666 8.380 0.008 0.039 0.449 56 K N -1.682 118.677 120.400 -0.068 0.000 2.379 56 K HA -0.005 4.163 4.320 -0.253 0.000 0.194 56 K C -0.455 175.815 176.600 -0.548 0.000 1.031 56 K CA 1.021 57.092 56.287 -0.359 0.000 1.037 56 K CB 0.722 32.872 32.500 -0.585 0.000 0.824 56 K HN -0.536 7.632 8.250 -0.036 0.061 0.516 57 F N -2.551 117.412 119.950 0.021 0.000 2.631 57 F HA 0.180 4.722 4.527 0.025 0.000 0.350 57 F C -0.680 175.206 175.800 0.144 0.000 1.080 57 F CA -1.878 56.158 58.000 0.060 0.000 1.026 57 F CB 2.568 41.601 39.000 0.055 0.000 1.347 57 F HN -0.757 7.591 8.300 0.263 0.110 0.501 58 K N 1.990 122.573 120.400 0.306 0.000 2.250 58 K HA 0.160 4.509 4.320 0.049 0.000 0.280 58 K C -0.881 175.825 176.600 0.177 0.000 1.098 58 K CA -0.361 56.010 56.287 0.141 0.000 0.916 58 K CB -0.366 32.179 32.500 0.075 0.000 1.209 58 K HN 0.420 8.870 8.250 0.333 0.000 0.461 59 Y N 0.884 121.247 120.300 0.104 0.000 2.618 59 Y HA 0.229 4.830 4.550 0.086 0.000 0.326 59 Y C -1.418 174.515 175.900 0.056 0.000 1.168 59 Y CA -2.191 55.961 58.100 0.087 0.000 1.269 59 Y CB 1.866 40.391 38.460 0.108 0.000 1.388 59 Y HN -0.471 7.737 8.280 -0.120 0.000 0.528 60 I N 0.730 121.413 120.570 0.188 0.000 2.404 60 I HA 0.210 4.333 4.170 -0.079 0.000 0.293 60 I C -1.314 174.928 176.117 0.208 0.000 0.992 60 I CA -0.714 60.624 61.300 0.063 0.000 1.149 60 I CB 2.175 40.207 38.000 0.053 0.000 1.315 60 I HN 0.227 8.626 8.210 0.315 0.000 0.446 61 E N 7.362 127.632 120.200 0.116 0.000 2.191 61 E HA 0.481 5.133 4.350 0.291 -0.127 0.274 61 E C -0.607 176.050 176.600 0.095 0.000 0.948 61 E CA -1.552 54.968 56.400 0.199 0.000 0.802 61 E CB 2.296 32.122 29.700 0.210 0.000 1.137 61 E HN 0.342 8.693 8.360 -0.014 0.000 0.397 62 T N 3.834 118.445 114.554 0.095 0.000 2.807 62 T HA 0.447 4.817 4.350 0.033 0.000 0.279 62 T C -0.380 174.392 174.700 0.120 0.000 0.993 62 T CA -1.249 60.888 62.100 0.061 0.000 0.970 62 T CB 1.953 70.821 68.868 -0.001 0.000 0.950 62 T HN 0.432 8.744 8.240 0.120 0.000 0.441 63 E N 4.020 124.290 120.200 0.115 0.000 2.376 63 E HA -0.046 4.378 4.350 0.123 0.000 0.254 63 E C -0.367 176.371 176.600 0.230 0.000 1.213 63 E CA -0.852 55.631 56.400 0.138 0.000 0.945 63 E CB 0.407 30.163 29.700 0.093 0.000 1.057 63 E HN 0.262 8.668 8.360 0.077 0.000 0.479 64 D N 0.128 120.622 120.400 0.158 0.000 2.424 64 D HA -0.039 4.636 4.640 0.057 0.000 0.244 64 D C -0.564 175.822 176.300 0.145 0.000 1.134 64 D CA 1.469 55.520 54.000 0.085 0.000 0.881 64 D CB 0.209 41.002 40.800 -0.011 0.000 1.191 64 D HN 0.177 8.613 8.370 0.111 0.000 0.445 65 F N 0.489 120.454 119.950 0.025 0.000 2.650 65 F HA 0.450 4.987 4.527 0.017 0.000 0.320 65 F C -2.477 173.383 175.800 0.101 0.000 1.091 65 F CA -1.930 56.089 58.000 0.031 0.000 0.962 65 F CB 2.233 41.228 39.000 -0.008 0.000 1.363 65 F HN -0.145 7.802 8.300 -0.588 0.000 0.482 66 E N 0.246 120.619 120.200 0.289 0.000 2.288 66 E HA 0.696 5.373 4.350 0.285 -0.157 0.268 66 E C -1.700 175.146 176.600 0.410 0.000 0.885 66 E CA -1.548 55.016 56.400 0.273 0.000 0.767 66 E CB 3.425 33.197 29.700 0.119 0.000 1.220 66 E HN 0.064 8.620 8.360 0.327 0.000 0.427 67 F N 3.461 123.559 119.950 0.246 0.000 2.588 67 F HA 0.276 4.834 4.527 0.053 0.000 0.314 67 F C -1.471 174.418 175.800 0.149 0.000 1.134 67 F CA 0.125 58.188 58.000 0.105 0.000 0.961 67 F CB 2.519 41.454 39.000 -0.108 0.000 1.239 67 F HN 0.180 8.856 8.300 0.627 0.000 0.448 68 N N 6.192 124.617 118.700 -0.459 0.000 2.708 68 N HA -0.253 4.288 4.740 -0.331 0.000 0.249 68 N C -0.652 174.838 175.510 -0.033 0.000 1.097 68 N CA 1.232 54.127 53.050 -0.258 0.000 0.710 68 N CB -1.155 37.243 38.487 -0.148 0.000 1.032 68 N HN 0.804 8.715 8.380 -0.781 0.000 0.551 69 G N -6.830 101.963 108.800 -0.011 0.000 2.143 69 G HA2 -0.473 3.480 3.960 -0.011 0.000 0.248 69 G HA3 -0.473 3.476 3.960 -0.017 0.000 0.248 69 G C -1.246 173.665 174.900 0.019 0.000 0.991 69 G CA 0.012 45.112 45.100 -0.000 0.000 0.689 69 G HN 0.081 8.322 8.290 -0.029 0.032 0.522 70 K N 0.442 120.901 120.400 0.099 0.000 2.316 70 K HA 0.315 4.561 4.320 -0.123 0.000 0.251 70 K C -1.177 175.343 176.600 -0.133 0.000 0.934 70 K CA -1.285 54.977 56.287 -0.042 0.000 0.802 70 K CB 2.617 35.120 32.500 0.004 0.000 1.171 70 K HN -0.197 8.025 8.250 0.217 0.159 0.426 71 R N 1.958 122.210 120.500 -0.414 0.000 2.297 71 R HA 0.241 4.440 4.340 -0.236 0.000 0.308 71 R C -0.437 175.319 176.300 -0.908 0.000 1.029 71 R CA -0.065 55.751 56.100 -0.473 0.000 0.929 71 R CB 1.108 31.139 30.300 -0.450 0.000 1.046 71 R HN 0.293 8.315 8.270 -0.414 0.000 0.461 72 F N 3.592 123.077 119.950 -0.775 0.000 2.546 72 F HA 0.228 4.433 4.527 -0.537 0.000 0.320 72 F C -1.416 173.825 175.800 -0.931 0.000 1.076 72 F CA -1.436 56.053 58.000 -0.851 0.000 0.928 72 F CB 3.762 42.123 39.000 -1.065 0.000 1.189 72 F HN 0.228 8.254 8.300 -0.457 0.000 0.465 73 F N -0.011 119.846 119.950 -0.156 0.000 2.371 73 F HA 0.304 4.890 4.527 -0.104 -0.121 0.329 73 F C 1.337 177.146 175.800 0.015 0.000 1.107 73 F CA -0.613 57.339 58.000 -0.079 0.000 1.137 73 F CB 1.140 40.127 39.000 -0.022 0.000 1.214 73 F HN 0.031 8.457 8.300 0.209 0.000 0.536 74 G N 0.334 109.280 108.800 0.242 0.000 2.594 74 G HA2 0.245 4.427 3.960 0.316 0.000 0.243 74 G HA3 0.245 4.354 3.960 0.191 -0.034 0.243 74 G C -1.757 173.262 174.900 0.198 0.000 1.229 74 G CA 0.106 45.348 45.100 0.236 0.000 0.843 74 G HN 0.439 9.130 8.290 0.240 -0.257 0.578 75 V N -5.013 114.999 119.914 0.165 0.000 3.114 75 V HA 0.496 4.749 4.120 0.075 -0.088 0.308 75 V C -2.191 173.951 176.094 0.081 0.000 1.168 75 V CA -3.091 59.267 62.300 0.096 0.000 1.015 75 V CB 3.205 35.075 31.823 0.078 0.000 1.050 75 V HN -0.406 7.888 8.190 0.172 0.000 0.433 76 K N 0.709 121.129 120.400 0.034 0.000 2.270 76 K HA 0.542 5.103 4.320 0.191 -0.126 0.255 76 K C -1.511 175.111 176.600 0.036 0.000 0.936 76 K CA -1.144 55.167 56.287 0.040 0.000 0.809 76 K CB 2.970 35.329 32.500 -0.236 0.000 1.131 76 K HN 0.272 8.521 8.250 -0.001 0.000 0.427 77 V N 2.137 122.134 119.914 0.139 0.000 2.789 77 V HA 0.706 5.042 4.120 0.092 -0.161 0.311 77 V C -2.261 173.940 176.094 0.178 0.000 1.073 77 V CA -1.203 61.173 62.300 0.126 0.000 0.921 77 V CB 4.056 35.949 31.823 0.116 0.000 1.009 77 V HN 0.266 8.613 8.190 0.262 0.000 0.426 78 L N 5.398 126.705 121.223 0.139 0.000 2.438 78 L HA 0.688 5.138 4.340 0.183 0.000 0.270 78 L C -3.105 173.821 176.870 0.093 0.000 0.972 78 L CA -3.117 51.814 54.840 0.152 0.000 0.831 78 L CB 4.121 46.288 42.059 0.181 0.000 1.273 78 L HN 0.188 8.480 8.230 0.103 0.000 0.405 79 P HA 0.104 4.574 4.420 0.083 0.000 0.269 79 P C -1.069 176.260 177.300 0.048 0.000 1.209 79 P CA 0.020 63.164 63.100 0.073 0.000 0.776 79 P CB 0.404 32.149 31.700 0.076 0.000 0.876 80 I N -6.576 114.021 120.570 0.045 0.000 3.191 80 I HA 0.500 4.669 4.170 -0.001 0.000 0.313 80 I C -1.896 174.235 176.117 0.022 0.000 1.193 80 I CA -2.143 59.163 61.300 0.011 0.000 0.968 80 I CB 4.472 42.459 38.000 -0.022 0.000 1.262 80 I HN 0.319 8.473 8.210 0.072 0.099 0.456 81 K N -0.031 120.371 120.400 0.003 0.000 2.244 81 K HA 0.497 4.823 4.320 0.010 0.000 0.260 81 K C -1.490 175.095 176.600 -0.025 0.000 0.951 81 K CA -1.902 54.385 56.287 0.000 0.000 0.826 81 K CB 2.479 34.983 32.500 0.007 0.000 1.108 81 K HN -0.143 8.103 8.250 -0.007 0.000 0.433 82 I N 3.960 124.506 120.570 -0.040 0.000 2.339 82 I HA 0.175 4.298 4.170 -0.079 0.000 0.290 82 I C -1.596 174.465 176.117 -0.093 0.000 0.994 82 I CA -0.466 60.786 61.300 -0.080 0.000 1.191 82 I CB 1.333 39.271 38.000 -0.104 0.000 1.343 82 I HN 0.412 8.604 8.210 -0.029 0.000 0.458 83 L N 7.623 128.788 121.223 -0.097 0.000 2.280 83 L HA 0.541 4.989 4.340 -0.063 -0.146 0.287 83 L C -1.445 175.338 176.870 -0.146 0.000 1.023 83 L CA -0.862 53.926 54.840 -0.087 0.000 0.819 83 L CB 1.327 43.358 42.059 -0.047 0.000 1.212 83 L HN 0.352 8.527 8.230 -0.092 0.000 0.420 84 I N 1.740 122.195 120.570 -0.192 0.000 2.447 84 I HA 0.302 4.349 4.170 -0.205 0.000 0.287 84 I C 0.289 176.384 176.117 -0.037 0.000 1.023 84 I CA -0.955 60.187 61.300 -0.263 0.000 1.083 84 I CB 2.547 40.055 38.000 -0.821 0.000 1.245 84 I HN -0.037 8.090 8.210 -0.139 0.000 0.434 85 G N 8.975 117.777 108.800 0.004 0.000 2.596 85 G HA2 -0.451 3.534 3.960 0.043 0.000 0.304 85 G HA3 -0.451 3.584 3.960 0.125 0.000 0.304 85 G C -0.315 174.619 174.900 0.056 0.000 1.189 85 G CA 1.571 46.711 45.100 0.065 0.000 0.986 85 G HN 0.643 8.912 8.290 -0.034 0.000 0.548 86 N N 4.215 122.963 118.700 0.080 0.000 2.234 86 N HA 0.195 4.958 4.740 0.039 0.000 0.227 86 N C -0.868 174.685 175.510 0.071 0.000 1.151 86 N CA -0.158 52.925 53.050 0.056 0.000 0.865 86 N CB 0.162 38.674 38.487 0.041 0.000 1.066 86 N HN 0.278 8.723 8.380 0.108 0.000 0.515 87 K N 0.726 121.199 120.400 0.120 0.000 2.259 87 K HA 0.316 4.688 4.320 0.088 0.000 0.249 87 K C -2.020 174.645 176.600 0.108 0.000 0.942 87 K CA -0.860 55.511 56.287 0.139 0.000 0.816 87 K CB 2.897 35.553 32.500 0.260 0.000 1.155 87 K HN -0.277 7.997 8.250 0.147 0.065 0.428 88 K N 1.283 121.727 120.400 0.074 0.000 2.345 88 K HA 0.792 5.322 4.320 0.013 -0.202 0.255 88 K C -0.845 175.779 176.600 0.039 0.000 0.934 88 K CA -1.171 55.138 56.287 0.036 0.000 0.801 88 K CB 2.059 34.570 32.500 0.019 0.000 1.137 88 K HN 0.117 8.407 8.250 0.067 0.000 0.424 89 I N 3.836 124.417 120.570 0.019 0.000 2.689 89 I HA 0.188 4.357 4.170 -0.002 0.000 0.299 89 I C -1.156 174.947 176.117 -0.023 0.000 1.059 89 I CA -1.068 60.232 61.300 0.001 0.000 1.055 89 I CB 4.025 42.042 38.000 0.029 0.000 1.243 89 I HN 0.361 8.568 8.210 -0.006 0.000 0.425 90 D N 4.341 124.716 120.400 -0.041 0.000 2.389 90 D HA 0.086 4.748 4.640 0.037 0.000 0.247 90 D C -0.220 176.086 176.300 0.010 0.000 1.128 90 D CA 1.262 55.265 54.000 0.005 0.000 0.884 90 D CB 1.040 41.855 40.800 0.025 0.000 1.194 90 D HN 0.268 8.597 8.370 -0.068 0.000 0.441 91 G N -0.554 108.302 108.800 0.093 0.000 2.870 91 G HA2 0.864 4.989 3.960 0.188 0.000 0.299 91 G HA3 0.864 4.852 3.960 0.048 0.000 0.299 91 G C -2.938 172.059 174.900 0.162 0.000 1.324 91 G CA -0.445 44.731 45.100 0.128 0.000 0.808 91 G HN -0.051 8.292 8.290 0.089 0.000 0.535 92 A N -2.839 120.045 122.820 0.107 0.000 2.604 92 A HA 0.705 5.171 4.320 0.062 -0.109 0.295 92 A C -2.625 174.971 177.584 0.019 0.000 1.067 92 A CA -0.584 51.497 52.037 0.072 0.000 0.683 92 A CB 3.486 22.545 19.000 0.098 0.000 1.281 92 A HN -0.046 8.152 8.150 0.079 0.000 0.407 93 I N -0.242 120.327 120.570 -0.001 0.000 2.460 93 I HA 0.542 4.820 4.170 -0.073 -0.152 0.298 93 I C -0.970 175.145 176.117 -0.004 0.000 0.989 93 I CA -1.140 60.126 61.300 -0.056 0.000 1.173 93 I CB 2.774 40.681 38.000 -0.155 0.000 1.338 93 I HN 0.085 8.306 8.210 0.018 0.000 0.456 94 V N 5.794 125.701 119.914 -0.012 0.000 2.540 94 V HA 0.461 4.738 4.120 0.052 -0.126 0.302 94 V C -1.400 174.674 176.094 -0.033 0.000 1.035 94 V CA -1.122 61.192 62.300 0.025 0.000 0.873 94 V CB 2.171 34.047 31.823 0.090 0.000 0.992 94 V HN -0.254 7.908 8.190 -0.046 0.000 0.428 95 V N 5.516 125.408 119.914 -0.037 0.000 2.808 95 V HA 0.499 4.587 4.120 -0.053 0.000 0.308 95 V C -2.863 173.201 176.094 -0.048 0.000 1.099 95 V CA -3.335 58.933 62.300 -0.052 0.000 0.920 95 V CB 3.596 35.385 31.823 -0.056 0.000 1.014 95 V HN 0.301 8.476 8.190 -0.025 0.000 0.425 96 P HA -0.046 4.377 4.420 0.004 0.000 0.269 96 P C -1.642 175.632 177.300 -0.043 0.000 1.217 96 P CA 0.129 63.212 63.100 -0.029 0.000 0.783 96 P CB 0.606 32.278 31.700 -0.047 0.000 0.898 97 K N -0.422 119.973 120.400 -0.009 0.000 2.147 97 K HA -0.341 3.969 4.320 -0.017 0.000 0.205 97 K C 0.851 177.406 176.600 -0.075 0.000 1.049 97 K CA 2.601 58.881 56.287 -0.012 0.000 0.936 97 K CB 0.353 32.884 32.500 0.052 0.000 0.722 97 K HN -0.168 8.101 8.250 0.032 0.000 0.446 98 K N -0.714 119.612 120.400 -0.123 0.000 2.285 98 K HA 0.079 4.251 4.320 -0.247 0.000 0.286 98 K C -0.819 175.579 176.600 -0.336 0.000 1.072 98 K CA -0.081 56.053 56.287 -0.254 0.000 0.913 98 K CB -0.160 32.170 32.500 -0.283 0.000 1.067 98 K HN -0.050 8.120 8.250 -0.098 0.021 0.479 99 T N 4.976 119.302 114.554 -0.380 0.000 2.886 99 T HA 0.255 4.468 4.350 -0.230 0.000 0.292 99 T C -0.656 173.788 174.700 -0.426 0.000 1.012 99 T CA -0.630 61.286 62.100 -0.307 0.000 0.982 99 T CB 1.773 70.558 68.868 -0.138 0.000 1.018 99 T HN 0.275 8.309 8.240 -0.344 0.000 0.451 100 Y N 2.988 123.215 120.300 -0.122 0.000 2.314 100 Y HA -0.012 4.362 4.550 -0.294 0.000 0.294 100 Y C 0.186 175.785 175.900 -0.501 0.000 1.139 100 Y CA 1.059 58.976 58.100 -0.305 0.000 1.162 100 Y CB 0.502 38.822 38.460 -0.235 0.000 1.121 100 Y HN 0.332 8.651 8.280 0.064 0.000 0.529 101 H N -2.646 116.536 119.070 0.186 0.000 2.906 101 H HA 0.331 4.937 4.556 0.083 0.000 0.337 101 H C -0.653 174.722 175.328 0.080 0.000 1.257 101 H CA -1.014 55.096 56.048 0.103 0.000 1.192 101 H CB 1.955 31.771 29.762 0.091 0.000 1.912 101 H HN -0.451 7.977 8.280 0.246 0.000 0.573 102 S N 0.300 116.127 115.700 0.210 0.000 2.565 102 S HA 0.198 4.749 4.470 0.135 0.000 0.290 102 S C -0.450 174.227 174.600 0.128 0.000 1.150 102 S CA -0.159 58.126 58.200 0.143 0.000 1.058 102 S CB 1.176 64.444 63.200 0.114 0.000 1.032 102 S HN 0.264 8.715 8.310 0.236 0.000 0.510 103 S N 2.553 118.325 115.700 0.121 0.000 2.732 103 S HA 0.238 4.754 4.470 0.077 0.000 0.293 103 S C -1.365 173.294 174.600 0.098 0.000 1.159 103 S CA -0.224 58.031 58.200 0.092 0.000 0.847 103 S CB 2.130 65.377 63.200 0.078 0.000 1.169 103 S HN 0.435 8.828 8.310 0.138 0.000 0.501 104 E N 0.977 121.218 120.200 0.068 0.000 2.496 104 E HA 0.126 4.537 4.350 0.101 0.000 0.202 104 E C -1.967 174.651 176.600 0.030 0.000 1.021 104 E CA -0.343 56.096 56.400 0.066 0.000 1.015 104 E CB 0.716 30.446 29.700 0.050 0.000 1.102 104 E HN 0.209 8.600 8.360 0.052 0.000 0.452 105 I N -2.212 118.366 120.570 0.014 0.000 2.436 105 I HA 0.507 4.796 4.170 -0.031 -0.138 0.289 105 I C -0.537 175.537 176.117 -0.071 0.000 1.010 105 I CA -2.568 58.718 61.300 -0.024 0.000 1.098 105 I CB 0.978 38.972 38.000 -0.009 0.000 1.266 105 I HN -0.589 7.565 8.210 0.033 0.076 0.434 106 I N 1.458 121.951 120.570 -0.129 0.000 2.608 106 I HA 0.511 4.558 4.170 -0.205 0.000 0.295 106 I C -2.131 173.894 176.117 -0.153 0.000 1.049 106 I CA -1.549 59.621 61.300 -0.217 0.000 1.063 106 I CB 3.165 40.910 38.000 -0.424 0.000 1.248 106 I HN 0.333 8.476 8.210 -0.111 0.000 0.424 107 E N 3.974 124.095 120.200 -0.133 0.000 2.187 107 E HA 0.563 5.003 4.350 -0.067 -0.131 0.268 107 E C -1.308 175.244 176.600 -0.081 0.000 0.896 107 E CA -1.243 55.110 56.400 -0.079 0.000 0.766 107 E CB 2.554 32.230 29.700 -0.041 0.000 1.142 107 E HN 0.438 8.709 8.360 -0.148 0.000 0.408 108 I N 2.591 123.123 120.570 -0.063 0.000 2.693 108 I HA 0.779 5.074 4.170 -0.058 -0.160 0.303 108 I C -0.858 175.246 176.117 -0.023 0.000 1.025 108 I CA -1.615 59.653 61.300 -0.054 0.000 1.086 108 I CB 3.737 41.693 38.000 -0.073 0.000 1.268 108 I HN 0.465 8.643 8.210 -0.053 0.000 0.440 109 I N -2.017 118.543 120.570 -0.017 0.000 2.693 109 I HA 0.605 4.772 4.170 -0.006 0.000 0.303 109 I C -2.140 173.996 176.117 0.032 0.000 1.025 109 I CA -2.302 58.986 61.300 -0.020 0.000 1.086 109 I CB 3.379 41.294 38.000 -0.142 0.000 1.268 109 I HN 0.490 8.694 8.210 -0.010 0.000 0.440 110 A N 0.591 123.434 122.820 0.037 0.000 2.569 110 A HA 0.675 5.010 4.320 0.026 0.000 0.290 110 A C -2.043 175.522 177.584 -0.032 0.000 1.136 110 A CA -2.279 49.761 52.037 0.004 0.000 0.710 110 A CB 1.772 20.751 19.000 -0.036 0.000 1.303 110 A HN 0.254 8.425 8.150 0.036 0.000 0.413 111 P HA -0.072 4.212 4.420 -0.225 0.000 0.218 111 P C -1.564 175.697 177.300 -0.065 0.000 1.148 111 P CA 1.430 64.377 63.100 -0.255 0.000 0.822 111 P CB 0.445 31.884 31.700 -0.435 0.000 0.784 112 M N -7.159 112.383 119.600 -0.097 0.000 2.664 112 M HA 0.196 4.535 4.480 -0.235 0.000 0.279 112 M C -2.061 174.096 176.300 -0.238 0.000 1.275 112 M CA -2.143 53.046 55.300 -0.187 0.000 0.829 112 M CB 2.303 34.810 32.600 -0.155 0.000 1.727 112 M HN -0.890 7.310 8.290 -0.108 0.026 0.459 113 K N 1.449 121.587 120.400 -0.437 0.000 2.294 113 K HA -0.008 4.182 4.320 -0.216 0.000 0.288 113 K C 0.713 177.250 176.600 -0.105 0.000 1.072 113 K CA -0.379 55.731 56.287 -0.294 0.000 0.960 113 K CB -0.505 31.749 32.500 -0.410 0.000 1.043 113 K HN 0.231 8.087 8.250 -0.657 0.000 0.455 114 L N 7.092 128.301 121.223 -0.025 0.000 2.127 114 L HA -0.435 4.074 4.340 0.283 0.000 0.211 114 L C 1.760 178.721 176.870 0.150 0.000 1.089 114 L CA 3.368 58.276 54.840 0.115 0.000 0.757 114 L CB -0.318 41.722 42.059 -0.032 0.000 0.899 114 L HN 0.503 8.702 8.230 -0.053 0.000 0.434 115 R N -2.415 118.105 120.500 0.034 0.000 2.096 115 R HA -0.354 4.011 4.340 0.042 0.000 0.235 115 R C 2.375 178.699 176.300 0.039 0.000 1.127 115 R CA 3.425 59.544 56.100 0.031 0.000 0.968 115 R CB -0.616 29.679 30.300 -0.008 0.000 0.861 115 R HN 0.323 8.556 8.270 -0.013 0.029 0.440 116 E N -0.394 119.806 120.200 0.000 0.000 2.051 116 E HA -0.226 4.110 4.350 -0.022 0.000 0.189 116 E C 3.054 179.635 176.600 -0.032 0.000 0.979 116 E CA 2.644 59.026 56.400 -0.029 0.000 0.803 116 E CB -0.300 29.354 29.700 -0.076 0.000 0.761 116 E HN -0.602 7.727 8.360 -0.026 0.016 0.451 117 Q N -1.124 118.658 119.800 -0.030 0.000 2.170 117 Q HA -0.256 3.959 4.340 -0.208 0.000 0.203 117 Q C 2.099 177.904 176.000 -0.324 0.000 0.976 117 Q CA 2.590 58.281 55.803 -0.186 0.000 0.858 117 Q CB 0.439 29.061 28.738 -0.195 0.000 0.907 117 Q HN -0.509 7.766 8.270 0.008 0.000 0.433 118 F N -5.359 114.555 119.950 -0.060 0.000 2.653 118 F HA 0.085 4.586 4.527 -0.044 0.000 0.304 118 F C -1.574 174.202 175.800 -0.041 0.000 1.092 118 F CA -0.524 57.447 58.000 -0.047 0.000 1.279 118 F CB 0.692 39.663 39.000 -0.047 0.000 1.044 118 F HN -0.583 7.893 8.300 0.327 0.020 0.564 119 N N -2.063 116.691 118.700 0.090 0.000 2.725 119 N HA -0.433 4.321 4.740 0.022 0.000 0.251 119 N C -1.156 174.388 175.510 0.056 0.000 1.031 119 N CA 0.975 54.053 53.050 0.045 0.000 0.720 119 N CB -1.761 36.738 38.487 0.020 0.000 0.930 119 N HN -0.456 7.782 8.380 0.056 0.176 0.543 120 L N -1.995 119.268 121.223 0.066 0.000 2.312 120 L HA 0.012 4.374 4.340 0.037 0.000 0.281 120 L C -0.335 176.542 176.870 0.012 0.000 1.070 120 L CA -0.105 54.757 54.840 0.037 0.000 0.805 120 L CB 1.120 43.194 42.059 0.025 0.000 1.174 120 L HN -0.408 7.869 8.230 0.078 0.000 0.434 121 K N 2.475 122.877 120.400 0.004 0.000 2.221 121 K HA 0.252 4.570 4.320 -0.002 0.000 0.243 121 K C -1.295 175.300 176.600 -0.008 0.000 0.968 121 K CA -1.709 54.577 56.287 -0.002 0.000 0.846 121 K CB 2.152 34.652 32.500 -0.001 0.000 1.141 121 K HN 0.139 8.684 8.250 0.005 -0.292 0.434 122 D N 0.419 120.813 120.400 -0.010 0.000 2.488 122 D HA -0.366 4.265 4.640 -0.016 0.000 0.238 122 D C 1.031 177.324 176.300 -0.012 0.000 1.138 122 D CA 2.405 56.397 54.000 -0.012 0.000 0.873 122 D CB -0.191 40.603 40.800 -0.010 0.000 1.183 122 D HN 0.254 8.620 8.370 -0.008 0.000 0.458 123 G N 5.570 114.361 108.800 -0.015 0.000 2.254 123 G HA2 -0.446 3.631 3.960 -0.013 0.000 0.225 123 G HA3 -0.446 3.508 3.960 -0.010 0.000 0.225 123 G C -0.070 174.821 174.900 -0.015 0.000 1.003 123 G CA -0.303 44.789 45.100 -0.013 0.000 0.622 123 G HN 0.348 8.627 8.290 -0.018 0.000 0.507 124 D N 1.863 122.252 120.400 -0.018 0.000 2.368 124 D HA 0.099 4.730 4.640 -0.016 0.000 0.240 124 D C -0.921 175.360 176.300 -0.031 0.000 1.169 124 D CA 1.395 55.383 54.000 -0.021 0.000 0.906 124 D CB 1.577 42.365 40.800 -0.020 0.000 1.187 124 D HN -0.505 7.773 8.370 -0.017 0.081 0.435 125 V N -0.151 119.744 119.914 -0.032 0.000 2.459 125 V HA 0.354 4.589 4.120 -0.039 -0.139 0.295 125 V C -0.380 175.681 176.094 -0.055 0.000 1.029 125 V CA -0.973 61.305 62.300 -0.038 0.000 0.874 125 V CB 1.496 33.304 31.823 -0.025 0.000 0.985 125 V HN 0.015 8.189 8.190 -0.026 0.000 0.438 126 I N 1.415 121.943 120.570 -0.070 0.000 3.002 126 I HA 0.525 4.637 4.170 -0.096 0.000 0.310 126 I C -2.305 173.766 176.117 -0.076 0.000 1.087 126 I CA -2.200 59.042 61.300 -0.097 0.000 1.017 126 I CB 3.247 41.158 38.000 -0.148 0.000 1.226 126 I HN 0.382 8.554 8.210 -0.064 0.000 0.443 127 K N 0.774 121.128 120.400 -0.077 0.000 2.221 127 K HA 0.512 4.809 4.320 -0.038 0.000 0.258 127 K C -0.829 175.737 176.600 -0.058 0.000 0.944 127 K CA -1.197 55.059 56.287 -0.051 0.000 0.823 127 K CB 2.522 35.000 32.500 -0.037 0.000 1.113 127 K HN -0.239 7.954 8.250 -0.095 0.000 0.431 128 I N -1.270 119.275 120.570 -0.041 0.000 2.441 128 I HA 0.579 4.716 4.170 -0.056 0.000 0.295 128 I C -2.425 173.680 176.117 -0.020 0.000 0.994 128 I CA -1.768 59.507 61.300 -0.043 0.000 1.144 128 I CB 2.594 40.562 38.000 -0.053 0.000 1.314 128 I HN 0.357 8.551 8.210 -0.027 0.000 0.445 129 L N 5.463 126.673 121.223 -0.022 0.000 2.296 129 L HA 0.598 4.939 4.340 0.002 0.000 0.286 129 L C -2.076 174.780 176.870 -0.023 0.000 1.023 129 L CA -1.389 53.445 54.840 -0.009 0.000 0.812 129 L CB 2.932 44.989 42.059 -0.004 0.000 1.223 129 L HN 0.302 8.514 8.230 -0.030 0.000 0.421 130 I N 6.282 126.832 120.570 -0.032 0.000 2.433 130 I HA 0.322 4.429 4.170 -0.104 0.000 0.292 130 I C -1.236 174.865 176.117 -0.026 0.000 1.001 130 I CA -0.978 60.259 61.300 -0.104 0.000 1.119 130 I CB 2.848 40.678 38.000 -0.284 0.000 1.289 130 I HN 0.302 8.508 8.210 -0.006 0.000 0.438 131 K N 6.377 126.776 120.400 -0.002 0.000 2.143 131 K HA 0.188 4.554 4.320 0.077 0.000 0.272 131 K C -0.490 176.205 176.600 0.159 0.000 1.001 131 K CA -0.389 55.940 56.287 0.071 0.000 0.915 131 K CB 1.353 33.887 32.500 0.058 0.000 1.047 131 K HN 0.455 8.690 8.250 -0.026 0.000 0.458 132 G N 1.013 109.924 108.800 0.186 0.000 2.645 132 G HA2 0.259 4.372 3.960 0.256 0.000 0.292 132 G HA3 0.259 4.420 3.960 0.335 0.000 0.292 132 G C -3.210 171.762 174.900 0.120 0.000 1.415 132 G CA -0.393 44.849 45.100 0.237 0.000 0.785 132 G HN -0.205 8.166 8.290 0.136 0.000 0.483 133 D N -1.707 118.740 120.400 0.080 0.000 2.661 133 D HA 0.237 4.973 4.640 0.040 -0.072 0.228 133 D C -1.245 175.060 176.300 0.008 0.000 1.210 133 D CA -0.006 54.017 54.000 0.039 0.000 0.826 133 D CB 3.230 44.051 40.800 0.035 0.000 1.542 133 D HN 0.027 8.444 8.370 0.079 0.000 0.447 134 K N 2.282 122.682 120.400 0.001 0.000 2.345 134 K HA 0.233 4.536 4.320 -0.028 0.000 0.255 134 K C -0.302 176.291 176.600 -0.012 0.000 0.934 134 K CA -0.832 55.446 56.287 -0.015 0.000 0.801 134 K CB 1.262 33.753 32.500 -0.015 0.000 1.137 134 K HN 0.314 8.569 8.250 0.008 0.000 0.424 135 D N 4.925 125.315 120.400 -0.017 0.000 2.144 135 D HA -0.223 4.412 4.640 -0.010 0.000 0.200 135 D C 0.344 176.637 176.300 -0.011 0.000 0.978 135 D CA 1.297 55.289 54.000 -0.013 0.000 0.833 135 D CB 0.352 41.142 40.800 -0.017 0.000 0.961 135 D HN 0.177 8.532 8.370 -0.024 0.000 0.470 136 E N 0.000 120.192 120.200 -0.014 0.000 2.725 136 E HA 0.000 4.342 4.350 -0.013 0.000 0.291 136 E CA 0.000 56.393 56.400 -0.011 0.000 0.976 136 E CB 0.000 29.695 29.700 -0.007 0.000 0.812 136 E HN 0.000 8.349 8.360 -0.018 0.000 0.440