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 1j7h_1_B DATA FIRST_RESID 1 DATA SEQUENCE MMTQIIHTEK APAAIGPYVQ AVDLGNLVLT SGQIPVNPAT GEVPADIVAQ DATA SEQUENCE ARQSLENVKA IIEKAGLTAA DIVKTTVFVK DLNDFAAVNA EYERFFKENN DATA SEQUENCE HPNFPARSCV EVARLPKDVG LEIEAIAVRK 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 4.481 4.480 0.002 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.601 32.600 0.002 0.000 1.302 2 M N 1.444 121.044 119.600 0.001 0.000 2.667 2 M HA 0.358 4.838 4.480 0.000 0.000 0.286 2 M C -1.153 175.147 176.300 0.000 0.000 1.270 2 M CA 0.063 55.363 55.300 0.001 0.000 0.826 2 M CB 2.609 35.209 32.600 0.001 0.000 1.743 2 M HN 0.216 8.507 8.290 0.002 0.000 0.460 3 T N 1.133 115.686 114.554 -0.001 0.000 3.933 3 T HA 0.162 4.551 4.350 0.001 -0.038 0.357 3 T C -0.790 173.907 174.700 -0.005 0.000 1.077 3 T CA 0.355 62.454 62.100 -0.001 0.000 1.082 3 T CB 1.199 70.067 68.868 0.000 0.000 1.158 3 T HN -0.005 8.233 8.240 -0.003 0.000 0.472 4 Q N 3.913 123.711 119.800 -0.004 0.000 0.703 4 Q HA -0.332 3.940 4.340 -0.005 0.065 0.382 4 Q C -0.862 175.125 176.000 -0.022 0.000 1.067 4 Q CA 1.013 56.811 55.803 -0.009 0.000 0.353 4 Q CB -0.021 28.713 28.738 -0.007 0.000 5.443 4 Q HN 0.164 8.443 8.270 -0.000 -0.009 0.385 5 I N -4.222 116.325 120.570 -0.039 0.000 8.102 5 I HA -0.391 3.718 4.170 -0.101 0.000 0.126 5 I C -0.671 175.411 176.117 -0.058 0.000 1.850 5 I CA 0.650 61.908 61.300 -0.069 0.000 2.038 5 I CB -2.276 35.686 38.000 -0.063 0.000 3.769 5 I HN 0.204 8.393 8.210 -0.036 0.000 0.169 6 I N 5.524 126.046 120.570 -0.080 0.000 2.531 6 I HA 0.138 4.303 4.170 -0.008 0.000 0.283 6 I C -2.113 173.990 176.117 -0.023 0.000 1.083 6 I CA -1.794 59.486 61.300 -0.034 0.000 1.071 6 I CB 2.200 40.189 38.000 -0.019 0.000 1.210 6 I HN -0.237 7.900 8.210 -0.123 0.000 0.450 7 H N 8.147 127.195 119.070 -0.038 0.000 2.482 7 H HA 0.360 5.059 4.556 -0.055 -0.176 0.344 7 H C -0.289 175.019 175.328 -0.034 0.000 1.151 7 H CA -0.662 55.361 56.048 -0.041 0.000 1.300 7 H CB 1.830 31.572 29.762 -0.034 0.000 1.494 7 H HN 0.145 8.489 8.280 0.107 0.000 0.542 8 T N 0.889 115.545 114.554 0.170 0.000 2.749 8 T HA 0.157 4.514 4.350 0.011 0.000 0.310 8 T C -2.296 172.402 174.700 -0.004 0.000 1.496 8 T CA -0.486 61.638 62.100 0.041 0.000 1.006 8 T CB 1.484 70.374 68.868 0.036 0.000 1.457 8 T HN -0.411 8.173 8.240 0.329 -0.146 0.497 9 E N 1.588 121.774 120.200 -0.023 0.000 3.167 9 E HA 0.210 4.540 4.350 -0.034 0.000 0.210 9 E C -0.890 175.701 176.600 -0.014 0.000 1.004 9 E CA 0.027 56.408 56.400 -0.031 0.000 1.256 9 E CB -0.352 29.320 29.700 -0.048 0.000 1.193 9 E HN 0.385 8.735 8.360 -0.018 0.000 0.448 10 K N -1.527 118.871 120.400 -0.003 0.000 2.703 10 K HA 0.048 4.366 4.320 -0.004 0.000 0.196 10 K C -0.468 176.136 176.600 0.007 0.000 1.457 10 K CA 0.023 56.309 56.287 -0.001 0.000 1.115 10 K CB 1.761 34.259 32.500 -0.004 0.000 1.661 10 K HN -0.535 7.653 8.250 0.004 0.064 0.552 11 A N 1.939 124.767 122.820 0.013 0.000 2.407 11 A HA -0.071 4.262 4.320 0.022 0.000 0.257 11 A C -1.296 176.305 177.584 0.028 0.000 1.131 11 A CA -0.545 51.505 52.037 0.021 0.000 0.803 11 A CB -1.145 17.868 19.000 0.021 0.000 1.083 11 A HN -0.479 7.678 8.150 0.013 0.000 0.512 12 P HA -0.172 4.278 4.420 0.051 0.000 0.228 12 P C -1.160 176.173 177.300 0.054 0.000 1.151 12 P CA 0.476 63.613 63.100 0.060 0.000 0.770 12 P CB 0.238 31.998 31.700 0.100 0.000 0.786 13 A N -5.345 117.491 122.820 0.026 0.000 2.436 13 A HA -0.264 4.062 4.320 0.010 0.000 0.686 13 A C -1.619 175.934 177.584 -0.052 0.000 0.139 13 A CA 0.105 52.146 52.037 0.007 0.000 0.025 13 A CB -0.328 18.692 19.000 0.034 0.000 3.974 13 A HN -0.390 7.700 8.150 0.020 0.072 0.548 14 A N 0.563 123.308 122.820 -0.125 0.000 2.287 14 A HA 0.311 4.462 4.320 -0.283 0.000 0.317 14 A C -0.742 176.804 177.584 -0.063 0.000 1.220 14 A CA -0.380 51.504 52.037 -0.255 0.000 0.835 14 A CB 1.186 19.877 19.000 -0.515 0.000 1.180 14 A HN 0.152 8.266 8.150 -0.060 0.000 0.500 15 I N 2.267 122.861 120.570 0.039 0.000 4.050 15 I HA 0.192 4.382 4.170 0.033 0.000 0.328 15 I C -0.246 175.927 176.117 0.093 0.000 1.439 15 I CA -0.107 61.228 61.300 0.059 0.000 1.099 15 I CB -0.654 37.383 38.000 0.062 0.000 1.469 15 I HN 0.483 8.767 8.210 0.123 0.000 0.572 16 G N 3.266 112.160 108.800 0.157 0.000 3.302 16 G HA2 0.396 4.417 3.960 0.102 0.000 0.170 16 G HA3 0.396 4.471 3.960 0.191 0.000 0.170 16 G C -1.914 173.083 174.900 0.162 0.000 1.119 16 G CA 0.228 45.425 45.100 0.161 0.000 0.826 16 G HN -0.246 8.156 8.290 0.187 0.000 0.646 17 P HA 0.268 4.744 4.420 0.094 0.000 0.253 17 P C -2.074 175.360 177.300 0.223 0.000 1.459 17 P CA -0.067 63.116 63.100 0.137 0.000 0.908 17 P CB 0.075 31.821 31.700 0.077 0.000 1.470 18 Y N -1.259 119.039 120.300 -0.004 0.000 2.609 18 Y HA 0.190 4.734 4.550 -0.010 0.000 0.336 18 Y C -2.838 173.050 175.900 -0.021 0.000 1.129 18 Y CA -3.637 54.458 58.100 -0.007 0.000 1.040 18 Y CB 1.090 39.553 38.460 0.004 0.000 1.310 18 Y HN -0.538 7.906 8.280 0.442 0.101 0.460 19 V N -2.813 116.910 119.914 -0.319 0.000 2.966 19 V HA 0.243 4.085 4.120 -0.462 0.000 0.317 19 V C 0.406 176.181 176.094 -0.531 0.000 1.070 19 V CA -2.646 59.398 62.300 -0.426 0.000 1.008 19 V CB 2.567 34.242 31.823 -0.246 0.000 1.070 19 V HN -0.078 8.054 8.190 -0.097 0.000 0.457 20 Q N 1.236 120.797 119.800 -0.399 0.000 2.133 20 Q HA -0.366 3.793 4.340 -0.302 0.000 0.208 20 Q C -0.263 175.663 176.000 -0.124 0.000 0.991 20 Q CA 3.751 59.408 55.803 -0.244 0.000 0.867 20 Q CB 0.332 29.008 28.738 -0.102 0.000 0.911 20 Q HN 0.482 8.533 8.270 -0.364 0.000 0.417 21 A N -8.402 114.357 122.820 -0.102 0.000 2.467 21 A HA 0.156 4.474 4.320 -0.004 0.000 0.301 21 A C -2.844 174.719 177.584 -0.036 0.000 1.126 21 A CA -0.598 51.419 52.037 -0.034 0.000 0.632 21 A CB 2.683 21.677 19.000 -0.009 0.000 1.331 21 A HN -0.841 7.214 8.150 -0.140 0.010 0.482 22 V N -5.439 114.470 119.914 -0.008 0.000 2.623 22 V HA 0.425 4.572 4.120 -0.023 -0.041 0.304 22 V C -2.494 173.600 176.094 -0.001 0.000 1.054 22 V CA -1.823 60.473 62.300 -0.008 0.000 0.882 22 V CB 3.304 35.130 31.823 0.005 0.000 1.002 22 V HN -0.049 8.145 8.190 0.006 0.000 0.424 23 D N 6.877 127.275 120.400 -0.005 0.000 2.473 23 D HA 0.186 4.828 4.640 0.003 0.000 0.226 23 D C -0.923 175.378 176.300 0.001 0.000 1.089 23 D CA -1.242 52.758 54.000 -0.000 0.000 0.883 23 D CB 0.832 41.632 40.800 -0.002 0.000 1.029 23 D HN 0.316 8.606 8.370 -0.012 0.074 0.517 24 L N 4.070 125.296 121.223 0.005 0.000 2.465 24 L HA 0.046 4.552 4.340 0.004 -0.163 0.224 24 L C -0.141 176.732 176.870 0.005 0.000 1.145 24 L CA 0.531 55.374 54.840 0.006 0.000 0.834 24 L CB 0.383 42.447 42.059 0.009 0.000 0.944 24 L HN -0.484 7.750 8.230 0.007 0.000 0.451 25 G N -2.197 106.605 108.800 0.004 0.000 3.383 25 G HA2 -0.236 3.805 3.960 0.002 0.000 0.685 25 G HA3 -0.236 3.725 3.960 0.003 0.000 0.685 25 G C -0.482 174.421 174.900 0.004 0.000 1.104 25 G CA -0.545 44.557 45.100 0.003 0.000 0.957 25 G HN -0.755 7.567 8.290 0.004 -0.030 0.461 26 N N -2.170 116.532 118.700 0.003 0.000 2.679 26 N HA -0.520 4.220 4.740 0.001 0.000 0.208 26 N C -1.808 173.705 175.510 0.004 0.000 1.118 26 N CA 2.434 55.486 53.050 0.003 0.000 1.882 26 N CB -0.833 37.656 38.487 0.003 0.000 0.903 26 N HN 0.264 8.645 8.380 0.002 0.000 0.525 27 L N -0.194 121.033 121.223 0.007 0.000 2.353 27 L HA 0.529 5.018 4.340 0.010 -0.143 0.270 27 L C -1.640 175.237 176.870 0.011 0.000 1.003 27 L CA -1.103 53.743 54.840 0.010 0.000 0.862 27 L CB 1.399 43.466 42.059 0.013 0.000 1.221 27 L HN -0.885 7.216 8.230 0.006 0.133 0.430 28 V N 3.184 123.104 119.914 0.011 0.000 3.134 28 V HA 0.522 4.648 4.120 0.011 0.000 0.313 28 V C -1.357 174.749 176.094 0.020 0.000 1.069 28 V CA -2.920 59.387 62.300 0.012 0.000 1.048 28 V CB 1.267 33.094 31.823 0.008 0.000 1.119 28 V HN 0.893 8.999 8.190 0.009 0.089 0.461 29 L N -1.813 119.423 121.223 0.022 0.000 2.513 29 L HA 0.502 4.979 4.340 0.036 -0.115 0.261 29 L C -1.163 175.728 176.870 0.035 0.000 0.945 29 L CA -0.079 54.780 54.840 0.032 0.000 0.848 29 L CB 3.664 45.744 42.059 0.034 0.000 1.334 29 L HN 0.192 8.432 8.230 0.018 0.000 0.407 30 T N -2.000 112.580 114.554 0.043 0.000 2.824 30 T HA 0.384 4.759 4.350 0.042 0.000 0.280 30 T C -0.272 174.467 174.700 0.064 0.000 0.995 30 T CA -1.922 60.207 62.100 0.048 0.000 1.009 30 T CB 1.767 70.664 68.868 0.049 0.000 0.955 30 T HN 0.408 8.675 8.240 0.046 0.000 0.452 31 S N 3.068 118.822 115.700 0.089 0.000 2.617 31 S HA -0.044 4.498 4.470 0.121 0.000 0.259 31 S C 0.606 175.274 174.600 0.113 0.000 1.301 31 S CA -0.511 57.771 58.200 0.136 0.000 0.984 31 S CB 1.194 64.549 63.200 0.258 0.000 0.954 31 S HN -0.065 8.293 8.310 0.080 0.000 0.572 32 G N 0.261 109.129 108.800 0.112 0.000 2.624 32 G HA2 -0.164 4.043 3.960 0.011 0.000 0.292 32 G HA3 -0.164 3.921 3.960 0.097 -0.066 0.292 32 G C -0.727 174.225 174.900 0.086 0.000 0.777 32 G CA -0.135 45.009 45.100 0.073 0.000 1.883 32 G HN 0.339 8.706 8.290 0.128 0.000 0.505 33 Q N 3.736 123.577 119.800 0.068 0.000 2.651 33 Q HA -0.075 4.331 4.340 0.109 0.000 0.224 33 Q C -0.389 175.646 176.000 0.059 0.000 1.094 33 Q CA 1.156 57.004 55.803 0.075 0.000 1.018 33 Q CB 1.742 30.514 28.738 0.057 0.000 1.292 33 Q HN 0.430 8.632 8.270 0.045 0.095 0.588 34 I N -9.075 111.530 120.570 0.060 0.000 2.841 34 I HA 0.591 4.788 4.170 0.046 0.000 0.298 34 I C -1.973 174.168 176.117 0.041 0.000 1.304 34 I CA -3.506 57.825 61.300 0.051 0.000 1.019 34 I CB 3.081 41.115 38.000 0.057 0.000 1.282 34 I HN -0.057 8.192 8.210 0.064 0.000 0.432 35 P HA 0.029 4.461 4.420 0.018 0.000 0.237 35 P C -1.525 175.790 177.300 0.024 0.000 1.701 35 P CA -0.366 62.748 63.100 0.024 0.000 0.955 35 P CB -2.387 29.326 31.700 0.022 0.000 1.937 36 V N 1.444 121.376 119.914 0.029 0.000 2.399 36 V HA -0.315 3.969 4.120 0.029 -0.147 0.245 36 V C 0.406 176.512 176.094 0.020 0.000 1.089 36 V CA -0.541 61.776 62.300 0.028 0.000 1.196 36 V CB -2.092 29.753 31.823 0.036 0.000 1.221 36 V HN 0.326 8.455 8.190 0.033 0.081 0.482 37 N N 8.314 127.024 118.700 0.017 0.000 2.131 37 N HA -0.201 4.544 4.740 0.008 0.000 0.276 37 N C -0.211 175.305 175.510 0.010 0.000 1.295 37 N CA -0.494 52.562 53.050 0.011 0.000 0.818 37 N CB 1.093 39.587 38.487 0.011 0.000 1.049 37 N HN -0.222 8.079 8.380 0.018 0.091 0.484 38 P HA 0.034 4.458 4.420 0.006 0.000 0.230 38 P C -1.289 176.014 177.300 0.005 0.000 1.158 38 P CA 1.467 64.570 63.100 0.004 0.000 0.769 38 P CB 0.209 31.909 31.700 0.000 0.000 0.807 39 A N -3.174 119.649 122.820 0.005 0.000 2.211 39 A HA 0.266 4.589 4.320 0.004 0.000 0.208 39 A C 0.474 178.062 177.584 0.007 0.000 1.250 39 A CA 1.248 53.288 52.037 0.005 0.000 0.935 39 A CB 1.336 20.338 19.000 0.003 0.000 0.982 39 A HN 0.536 9.098 8.150 0.006 -0.409 0.490 40 T N -2.043 112.516 114.554 0.009 0.000 2.978 40 T HA 0.032 4.388 4.350 0.009 0.000 0.248 40 T C 0.436 175.144 174.700 0.013 0.000 1.018 40 T CA 0.065 62.171 62.100 0.010 0.000 1.026 40 T CB 1.371 70.246 68.868 0.010 0.000 1.032 40 T HN -0.703 7.636 8.240 0.009 -0.094 0.485 41 G N 3.349 112.157 108.800 0.015 0.000 2.351 41 G HA2 -0.365 3.694 3.960 0.020 0.000 0.297 41 G HA3 -0.365 3.606 3.960 0.019 0.000 0.297 41 G C -1.552 173.361 174.900 0.022 0.000 1.054 41 G CA 1.050 46.161 45.100 0.019 0.000 1.123 41 G HN 0.353 8.515 8.290 0.013 0.135 0.512 42 E N -3.882 116.331 120.200 0.022 0.000 3.301 42 E HA -0.000 4.366 4.350 0.027 0.000 0.279 42 E C -2.227 174.387 176.600 0.025 0.000 1.174 42 E CA -0.225 56.190 56.400 0.023 0.000 1.918 42 E CB 1.703 31.415 29.700 0.020 0.000 2.084 42 E HN -0.360 8.116 8.360 0.020 -0.105 0.951 43 V N 1.309 121.236 119.914 0.021 0.000 2.822 43 V HA 0.386 4.815 4.120 0.022 -0.296 0.275 43 V C -3.002 173.103 176.094 0.018 0.000 1.267 43 V CA -2.943 59.370 62.300 0.022 0.000 0.933 43 V CB 1.928 33.767 31.823 0.027 0.000 1.082 43 V HN -0.205 7.996 8.190 0.019 0.000 0.465 44 P HA 0.121 4.548 4.420 0.011 0.000 0.266 44 P C 0.000 177.309 177.300 0.014 0.000 1.195 44 P CA -0.207 62.900 63.100 0.012 0.000 0.768 44 P CB 0.467 32.173 31.700 0.009 0.000 0.838 45 A N 2.217 125.045 122.820 0.013 0.000 1.972 45 A HA -0.251 4.079 4.320 0.017 0.000 0.219 45 A C 0.126 177.719 177.584 0.014 0.000 1.169 45 A CA 1.684 53.730 52.037 0.014 0.000 0.635 45 A CB -0.074 18.933 19.000 0.012 0.000 0.810 45 A HN 0.311 8.468 8.150 0.012 0.000 0.446 46 D N 0.696 121.103 120.400 0.012 0.000 2.385 46 D HA -0.052 4.595 4.640 0.012 0.000 0.260 46 D C 0.562 176.870 176.300 0.012 0.000 1.326 46 D CA 0.118 54.125 54.000 0.011 0.000 1.023 46 D CB -1.157 39.648 40.800 0.008 0.000 1.083 46 D HN -0.115 8.238 8.370 0.010 0.023 0.517 47 I N 4.119 124.699 120.570 0.016 0.000 2.290 47 I HA -0.466 3.912 4.170 0.022 -0.195 0.253 47 I C 1.349 177.473 176.117 0.012 0.000 1.112 47 I CA 3.308 64.619 61.300 0.018 0.000 1.377 47 I CB -0.438 37.576 38.000 0.023 0.000 1.060 47 I HN -0.142 8.079 8.210 0.017 0.000 0.428 48 V N -1.451 118.468 119.914 0.009 0.000 2.407 48 V HA -0.405 3.717 4.120 0.004 0.000 0.245 48 V C 1.541 177.636 176.094 0.001 0.000 1.041 48 V CA 3.787 66.090 62.300 0.005 0.000 1.040 48 V CB -0.638 31.189 31.823 0.006 0.000 0.671 48 V HN -0.313 7.851 8.190 0.010 0.032 0.455 49 A N -0.310 122.511 122.820 0.001 0.000 1.873 49 A HA -0.264 4.051 4.320 -0.008 0.000 0.215 49 A C 1.923 179.505 177.584 -0.004 0.000 1.186 49 A CA 3.307 55.343 52.037 -0.003 0.000 0.616 49 A CB -0.838 18.162 19.000 -0.000 0.000 0.823 49 A HN -0.486 7.585 8.150 0.004 0.082 0.442 50 Q N -2.751 117.051 119.800 0.004 0.000 2.167 50 Q HA -0.296 4.048 4.340 0.005 0.000 0.202 50 Q C 1.993 177.997 176.000 0.006 0.000 0.970 50 Q CA 2.719 58.526 55.803 0.007 0.000 0.855 50 Q CB -0.342 28.405 28.738 0.015 0.000 0.911 50 Q HN 0.620 8.782 8.270 0.007 0.112 0.438 51 A N 0.107 122.930 122.820 0.006 0.000 1.968 51 A HA -0.206 4.123 4.320 0.015 0.000 0.217 51 A C 2.148 179.728 177.584 -0.006 0.000 1.169 51 A CA 2.594 54.636 52.037 0.008 0.000 0.638 51 A CB -0.848 18.156 19.000 0.006 0.000 0.812 51 A HN -0.328 7.718 8.150 0.006 0.107 0.446 52 R N -1.638 118.847 120.500 -0.025 0.000 2.075 52 R HA -0.172 4.107 4.340 -0.102 0.000 0.226 52 R C 2.516 178.771 176.300 -0.076 0.000 1.114 52 R CA 2.518 58.578 56.100 -0.068 0.000 0.972 52 R CB -0.104 30.162 30.300 -0.058 0.000 0.869 52 R HN -0.247 7.891 8.270 -0.016 0.123 0.437 53 Q N -0.684 119.092 119.800 -0.041 0.000 2.084 53 Q HA -0.247 4.068 4.340 -0.043 0.000 0.202 53 Q C 2.364 178.349 176.000 -0.026 0.000 0.978 53 Q CA 3.136 58.920 55.803 -0.032 0.000 0.844 53 Q CB -0.389 28.340 28.738 -0.014 0.000 0.898 53 Q HN -0.136 8.117 8.270 -0.027 0.000 0.426 54 S N 0.105 115.798 115.700 -0.012 0.000 2.382 54 S HA -0.297 4.180 4.470 0.012 0.000 0.228 54 S C 1.802 176.403 174.600 0.002 0.000 1.027 54 S CA 3.381 61.584 58.200 0.006 0.000 0.991 54 S CB -0.406 62.806 63.200 0.019 0.000 0.823 54 S HN -0.496 7.809 8.310 -0.009 0.000 0.469 55 L N 0.226 121.431 121.223 -0.031 0.000 2.093 55 L HA -0.331 4.029 4.340 0.033 0.000 0.208 55 L C 1.703 178.511 176.870 -0.103 0.000 1.085 55 L CA 2.687 57.486 54.840 -0.069 0.000 0.755 55 L CB -0.069 41.838 42.059 -0.254 0.000 0.904 55 L HN -0.800 7.297 8.230 -0.045 0.107 0.435 56 E N -0.188 119.948 120.200 -0.106 0.000 2.072 56 E HA -0.415 3.873 4.350 -0.103 0.000 0.191 56 E C 2.091 178.669 176.600 -0.036 0.000 0.985 56 E CA 3.371 59.721 56.400 -0.082 0.000 0.801 56 E CB -0.218 29.438 29.700 -0.073 0.000 0.750 56 E HN -0.239 7.965 8.360 -0.102 0.095 0.452 57 N N -0.343 118.346 118.700 -0.018 0.000 2.084 57 N HA -0.312 4.429 4.740 0.000 0.000 0.190 57 N C 2.312 177.829 175.510 0.013 0.000 1.030 57 N CA 4.051 57.103 53.050 0.003 0.000 0.849 57 N CB 0.039 38.535 38.487 0.015 0.000 1.012 57 N HN -0.251 8.116 8.380 -0.022 0.000 0.423 58 V N 0.349 120.276 119.914 0.021 0.000 2.407 58 V HA -0.456 3.837 4.120 0.039 -0.149 0.248 58 V C 1.977 178.087 176.094 0.027 0.000 1.055 58 V CA 4.151 66.474 62.300 0.037 0.000 1.049 58 V CB -0.290 31.573 31.823 0.067 0.000 0.662 58 V HN -0.315 7.885 8.190 0.017 0.000 0.455 59 K N -0.639 119.767 120.400 0.010 0.000 2.186 59 K HA -0.199 4.121 4.320 -0.000 0.000 0.202 59 K C 1.890 178.487 176.600 -0.006 0.000 1.052 59 K CA 2.588 58.874 56.287 -0.002 0.000 0.965 59 K CB 0.059 32.552 32.500 -0.013 0.000 0.746 59 K HN -0.459 7.689 8.250 -0.001 0.101 0.457 60 A N -0.232 122.584 122.820 -0.007 0.000 1.940 60 A HA -0.228 4.087 4.320 -0.009 0.000 0.219 60 A C 2.287 179.871 177.584 0.000 0.000 1.176 60 A CA 3.158 55.191 52.037 -0.006 0.000 0.631 60 A CB -0.665 18.332 19.000 -0.006 0.000 0.814 60 A HN 0.449 8.397 8.150 -0.009 0.197 0.446 61 I N -2.520 118.053 120.570 0.006 0.000 2.202 61 I HA -0.503 3.674 4.170 0.012 0.000 0.242 61 I C 1.999 178.120 176.117 0.006 0.000 1.091 61 I CA 4.340 65.646 61.300 0.009 0.000 1.368 61 I CB 0.052 38.060 38.000 0.013 0.000 1.058 61 I HN -0.652 7.552 8.210 0.008 0.011 0.410 62 I N -1.514 119.058 120.570 0.003 0.000 2.394 62 I HA -0.559 3.610 4.170 -0.001 0.000 0.251 62 I C 1.942 178.053 176.117 -0.010 0.000 1.136 62 I CA 3.765 65.062 61.300 -0.004 0.000 1.425 62 I CB -0.407 37.587 38.000 -0.010 0.000 1.079 62 I HN -0.818 7.395 8.210 0.005 0.000 0.425 63 E N 0.740 120.934 120.200 -0.010 0.000 2.072 63 E HA -0.286 4.259 4.350 -0.015 -0.204 0.190 63 E C 1.898 178.494 176.600 -0.006 0.000 0.982 63 E CA 2.488 58.881 56.400 -0.011 0.000 0.803 63 E CB 0.144 29.839 29.700 -0.009 0.000 0.755 63 E HN 0.292 8.438 8.360 -0.007 0.209 0.453 64 K N -2.447 117.952 120.400 -0.002 0.000 2.362 64 K HA -0.195 4.124 4.320 -0.003 0.000 0.200 64 K C 1.238 177.840 176.600 0.003 0.000 1.046 64 K CA 1.898 58.185 56.287 0.001 0.000 0.952 64 K CB -0.207 32.297 32.500 0.005 0.000 0.753 64 K HN -0.285 7.861 8.250 -0.001 0.103 0.466 65 A N -3.844 118.977 122.820 0.002 0.000 1.984 65 A HA -0.016 4.308 4.320 0.007 0.000 0.214 65 A C -0.943 176.640 177.584 -0.002 0.000 1.173 65 A CA 0.650 52.689 52.037 0.003 0.000 0.673 65 A CB 1.433 20.434 19.000 0.002 0.000 0.830 65 A HN -0.514 7.464 8.150 0.000 0.172 0.453 66 G N -3.607 105.190 108.800 -0.006 0.000 2.338 66 G HA2 -0.186 3.769 3.960 -0.008 0.000 0.115 66 G HA3 -0.186 3.771 3.960 -0.006 0.000 0.115 66 G C -1.282 173.610 174.900 -0.013 0.000 1.053 66 G CA -0.192 44.903 45.100 -0.008 0.000 0.733 66 G HN -0.588 7.595 8.290 -0.007 0.102 0.482 67 L N -2.427 118.785 121.223 -0.019 0.000 2.461 67 L HA 0.357 4.679 4.340 -0.029 0.000 0.242 67 L C -2.054 174.789 176.870 -0.046 0.000 1.143 67 L CA -1.626 53.195 54.840 -0.031 0.000 0.984 67 L CB 3.965 46.006 42.059 -0.030 0.000 1.573 67 L HN -0.648 7.572 8.230 -0.017 0.000 0.404 68 T N -4.713 109.793 114.554 -0.081 0.000 2.843 68 T HA 0.382 4.676 4.350 -0.094 0.000 0.302 68 T C 0.106 174.645 174.700 -0.269 0.000 1.232 68 T CA -1.536 60.484 62.100 -0.134 0.000 1.009 68 T CB 3.153 71.956 68.868 -0.107 0.000 1.254 68 T HN 0.094 8.284 8.240 -0.083 0.000 0.504 69 A N 1.843 124.387 122.820 -0.461 0.000 1.972 69 A HA -0.179 3.947 4.320 -0.324 0.000 0.219 69 A C 1.188 178.215 177.584 -0.927 0.000 1.169 69 A CA 2.843 54.471 52.037 -0.682 0.000 0.635 69 A CB -0.638 17.925 19.000 -0.728 0.000 0.810 69 A HN 0.740 8.680 8.150 -0.350 0.000 0.446 70 A N -2.822 119.222 122.820 -1.293 0.000 1.978 70 A HA -0.253 3.805 4.320 -0.436 0.000 0.220 70 A C 0.630 178.088 177.584 -0.209 0.000 1.170 70 A CA 2.430 54.131 52.037 -0.561 0.000 0.636 70 A CB -0.779 18.137 19.000 -0.140 0.000 0.810 70 A HN -0.379 6.881 8.150 -1.452 0.019 0.448 71 D N -3.683 116.603 120.400 -0.189 0.000 2.277 71 D HA -0.029 4.578 4.640 -0.054 0.000 0.208 71 D C 0.432 176.711 176.300 -0.035 0.000 0.962 71 D CA 1.445 55.397 54.000 -0.081 0.000 0.865 71 D CB 0.750 41.510 40.800 -0.068 0.000 0.939 71 D HN -0.595 7.482 8.370 -0.259 0.138 0.510 72 I N 1.215 121.763 120.570 -0.037 0.000 2.943 72 I HA -0.458 3.903 4.170 0.041 -0.166 0.296 72 I C 0.843 177.012 176.117 0.087 0.000 1.220 72 I CA 1.614 62.945 61.300 0.053 0.000 1.409 72 I CB -0.767 37.315 38.000 0.137 0.000 1.374 72 I HN -0.284 7.676 8.210 -0.122 0.177 0.545 73 V N 1.649 121.605 119.914 0.070 0.000 2.379 73 V HA -0.045 4.114 4.120 0.066 0.000 0.243 73 V C -0.337 175.808 176.094 0.086 0.000 1.035 73 V CA 1.426 63.767 62.300 0.068 0.000 1.035 73 V CB 0.601 32.452 31.823 0.048 0.000 0.673 73 V HN 0.072 8.194 8.190 0.058 0.103 0.457 74 K N -2.377 118.077 120.400 0.090 0.000 2.482 74 K HA 0.242 4.848 4.320 0.096 -0.229 0.257 74 K C -2.151 174.517 176.600 0.113 0.000 0.969 74 K CA -0.968 55.374 56.287 0.091 0.000 0.842 74 K CB 3.081 35.620 32.500 0.065 0.000 1.359 74 K HN -0.846 7.455 8.250 0.085 0.000 0.441 75 T N 3.960 118.578 114.554 0.107 0.000 2.956 75 T HA 0.309 4.722 4.350 0.105 0.000 0.312 75 T C -1.902 172.818 174.700 0.034 0.000 1.151 75 T CA -0.302 61.864 62.100 0.112 0.000 1.024 75 T CB 3.489 72.495 68.868 0.230 0.000 1.140 75 T HN 0.666 8.837 8.240 0.088 0.122 0.473 76 T N 5.961 120.497 114.554 -0.030 0.000 2.886 76 T HA 0.311 4.707 4.350 -0.076 -0.092 0.292 76 T C -2.365 172.161 174.700 -0.291 0.000 1.012 76 T CA -0.640 61.384 62.100 -0.127 0.000 0.982 76 T CB 2.394 71.193 68.868 -0.115 0.000 1.018 76 T HN 0.426 8.554 8.240 -0.020 0.100 0.451 77 V N 5.260 124.993 119.914 -0.301 0.000 2.655 77 V HA 0.481 4.492 4.120 -0.509 -0.196 0.301 77 V C -1.185 174.800 176.094 -0.182 0.000 1.082 77 V CA -0.535 61.571 62.300 -0.324 0.000 0.899 77 V CB 3.654 35.405 31.823 -0.120 0.000 1.014 77 V HN -0.350 7.735 8.190 -0.176 0.000 0.429 78 F N 6.675 126.640 119.950 0.026 0.000 2.410 78 F HA 0.440 5.122 4.527 -0.012 -0.162 0.348 78 F C 0.480 176.299 175.800 0.032 0.000 1.106 78 F CA -2.460 55.546 58.000 0.011 0.000 1.163 78 F CB 0.890 39.893 39.000 0.004 0.000 1.129 78 F HN -0.143 7.786 8.300 -0.618 0.000 0.516 79 V N -5.200 114.836 119.914 0.204 0.000 2.715 79 V HA 0.547 4.758 4.120 0.151 0.000 0.310 79 V C -0.125 176.028 176.094 0.100 0.000 1.054 79 V CA -2.146 60.242 62.300 0.147 0.000 0.928 79 V CB 3.208 35.125 31.823 0.156 0.000 1.007 79 V HN 0.665 8.966 8.190 0.185 0.000 0.437 80 K N 1.942 122.393 120.400 0.085 0.000 2.367 80 K HA 0.154 4.500 4.320 0.043 0.000 0.194 80 K C -0.772 175.855 176.600 0.045 0.000 1.027 80 K CA 0.342 56.661 56.287 0.054 0.000 1.075 80 K CB 1.006 33.535 32.500 0.049 0.000 0.845 80 K HN -0.007 8.300 8.250 0.094 0.000 0.529 81 D N -0.368 120.068 120.400 0.060 0.000 2.318 81 D HA 0.110 4.772 4.640 0.036 0.000 0.233 81 D C -0.598 175.747 176.300 0.075 0.000 1.348 81 D CA -0.025 54.007 54.000 0.054 0.000 0.983 81 D CB 1.160 41.991 40.800 0.052 0.000 1.416 81 D HN -0.446 7.914 8.370 0.081 0.059 0.558 82 L N 1.766 123.016 121.223 0.044 0.000 2.349 82 L HA -0.316 4.049 4.340 0.042 0.000 0.220 82 L C 0.572 177.494 176.870 0.087 0.000 1.130 82 L CA 2.274 57.135 54.840 0.035 0.000 0.791 82 L CB -0.188 41.850 42.059 -0.035 0.000 0.918 82 L HN 0.318 8.560 8.230 0.021 0.000 0.444 83 N N -3.251 115.491 118.700 0.070 0.000 2.409 83 N HA -0.133 4.648 4.740 0.067 0.000 0.179 83 N C 1.414 176.978 175.510 0.089 0.000 1.032 83 N CA 2.209 55.300 53.050 0.069 0.000 0.898 83 N CB -0.437 38.076 38.487 0.044 0.000 0.971 83 N HN -0.154 8.199 8.380 0.054 0.059 0.441 84 D N 0.346 120.809 120.400 0.104 0.000 2.289 84 D HA -0.015 4.664 4.640 0.065 0.000 0.207 84 D C 1.477 177.848 176.300 0.118 0.000 0.966 84 D CA 2.421 56.477 54.000 0.092 0.000 0.868 84 D CB 0.259 41.105 40.800 0.077 0.000 0.943 84 D HN 0.069 8.335 8.370 0.106 0.167 0.514 85 F N 1.135 121.089 119.950 0.007 0.000 2.287 85 F HA -0.411 4.116 4.527 -0.000 0.000 0.301 85 F C 0.367 176.174 175.800 0.012 0.000 1.069 85 F CA 2.943 60.944 58.000 0.002 0.000 1.372 85 F CB -0.095 38.899 39.000 -0.011 0.000 1.056 85 F HN -0.611 7.719 8.300 0.297 0.149 0.523 86 A N -1.522 121.371 122.820 0.122 0.000 1.940 86 A HA -0.378 3.991 4.320 0.081 0.000 0.219 86 A C 1.567 179.145 177.584 -0.008 0.000 1.176 86 A CA 2.971 55.043 52.037 0.059 0.000 0.631 86 A CB -1.144 17.893 19.000 0.062 0.000 0.814 86 A HN -0.269 7.930 8.150 0.156 0.044 0.446 87 A N -2.336 120.472 122.820 -0.021 0.000 1.943 87 A HA -0.024 4.289 4.320 -0.011 0.000 0.213 87 A C 2.045 179.590 177.584 -0.066 0.000 1.181 87 A CA 2.361 54.382 52.037 -0.026 0.000 0.653 87 A CB -0.135 18.863 19.000 -0.004 0.000 0.833 87 A HN -0.273 7.755 8.150 -0.001 0.121 0.451 88 V N -0.820 119.002 119.914 -0.152 0.000 2.379 88 V HA -0.469 3.599 4.120 -0.087 0.000 0.245 88 V C 1.659 177.577 176.094 -0.294 0.000 1.044 88 V CA 4.102 66.269 62.300 -0.221 0.000 1.036 88 V CB -0.476 31.148 31.823 -0.332 0.000 0.664 88 V HN -0.507 7.519 8.190 -0.149 0.075 0.453 89 N N -0.752 117.628 118.700 -0.533 0.000 2.188 89 N HA -0.423 4.084 4.740 -0.389 0.000 0.184 89 N C 1.310 176.785 175.510 -0.058 0.000 1.018 89 N CA 3.593 56.413 53.050 -0.383 0.000 0.858 89 N CB 0.032 38.312 38.487 -0.345 0.000 0.989 89 N HN 0.720 8.615 8.380 -0.601 0.124 0.426 90 A N -1.260 121.534 122.820 -0.043 0.000 1.930 90 A HA -0.247 4.084 4.320 0.019 0.000 0.217 90 A C 1.740 179.359 177.584 0.058 0.000 1.175 90 A CA 2.852 54.898 52.037 0.014 0.000 0.627 90 A CB -0.529 18.477 19.000 0.010 0.000 0.815 90 A HN -0.600 7.499 8.150 -0.084 0.000 0.443 91 E N -2.213 118.034 120.200 0.078 0.000 2.250 91 E HA -0.159 4.266 4.350 0.125 0.000 0.192 91 E C 1.683 178.459 176.600 0.294 0.000 0.986 91 E CA 1.456 57.941 56.400 0.141 0.000 0.849 91 E CB 0.471 30.232 29.700 0.101 0.000 0.797 91 E HN -0.513 7.771 8.360 0.037 0.098 0.482 92 Y N 1.563 121.956 120.300 0.156 0.000 2.200 92 Y HA -0.390 4.578 4.550 0.696 0.000 0.290 92 Y C 1.638 177.680 175.900 0.236 0.000 1.137 92 Y CA 3.415 61.713 58.100 0.330 0.000 1.163 92 Y CB 0.216 38.723 38.460 0.078 0.000 0.988 92 Y HN 0.422 8.651 8.280 0.240 0.195 0.518 93 E N -1.973 118.265 120.200 0.063 0.000 2.170 93 E HA -0.285 3.915 4.350 -0.250 0.000 0.191 93 E C 1.835 178.444 176.600 0.014 0.000 0.981 93 E CA 2.168 58.537 56.400 -0.051 0.000 0.830 93 E CB -0.063 29.643 29.700 0.009 0.000 0.775 93 E HN -0.383 8.074 8.360 0.161 0.000 0.470 94 R N -1.249 119.293 120.500 0.071 0.000 2.235 94 R HA -0.195 4.176 4.340 0.051 0.000 0.213 94 R C 2.083 178.435 176.300 0.086 0.000 1.059 94 R CA 1.885 58.029 56.100 0.073 0.000 0.997 94 R CB -0.214 30.136 30.300 0.083 0.000 0.884 94 R HN -0.637 7.695 8.270 0.104 0.000 0.462 95 F N -1.721 118.249 119.950 0.033 0.000 2.374 95 F HA -0.038 4.454 4.527 -0.059 0.000 0.291 95 F C 0.337 176.070 175.800 -0.112 0.000 1.084 95 F CA 0.701 58.683 58.000 -0.029 0.000 1.413 95 F CB 0.131 39.127 39.000 -0.008 0.000 1.099 95 F HN -0.761 7.621 8.300 0.207 0.043 0.534 96 F N 1.492 120.682 119.950 -1.266 0.000 2.046 96 F HA -0.378 3.357 4.527 -1.320 0.000 0.297 96 F C 2.476 177.876 175.800 -0.666 0.000 1.123 96 F CA 3.677 61.021 58.000 -1.093 0.000 1.199 96 F CB -0.272 38.269 39.000 -0.766 0.000 0.972 96 F HN -0.767 7.122 8.300 -0.685 0.000 0.474 97 K N -1.500 118.779 120.400 -0.203 0.000 2.209 97 K HA -0.325 3.864 4.320 -0.219 0.000 0.204 97 K C 2.151 178.637 176.600 -0.191 0.000 1.048 97 K CA 2.724 58.901 56.287 -0.183 0.000 0.940 97 K CB -0.413 32.038 32.500 -0.083 0.000 0.729 97 K HN -0.616 7.573 8.250 -0.102 0.000 0.451 98 E N -3.317 116.778 120.200 -0.175 0.000 2.427 98 E HA -0.173 4.121 4.350 -0.093 0.000 0.196 98 E C 0.693 177.179 176.600 -0.189 0.000 1.028 98 E CA 1.635 57.962 56.400 -0.121 0.000 0.864 98 E CB -0.222 29.458 29.700 -0.032 0.000 0.813 98 E HN -0.155 7.981 8.360 -0.167 0.124 0.514 99 N N -3.693 114.756 118.700 -0.418 0.000 2.184 99 N HA 0.061 4.642 4.740 -0.264 0.000 0.206 99 N C -0.984 174.204 175.510 -0.537 0.000 1.151 99 N CA 0.141 52.856 53.050 -0.558 0.000 0.878 99 N CB 1.364 39.293 38.487 -0.930 0.000 1.014 99 N HN -0.375 7.472 8.380 -0.540 0.209 0.512 100 N N -3.281 115.171 118.700 -0.414 0.000 2.995 100 N HA -0.292 4.364 4.740 -0.141 0.000 0.247 100 N C -1.997 173.525 175.510 0.020 0.000 1.129 100 N CA 0.893 53.855 53.050 -0.147 0.000 0.721 100 N CB -2.017 36.444 38.487 -0.042 0.000 1.079 100 N HN -0.318 7.626 8.380 -0.420 0.184 0.553 101 H N -2.373 116.573 119.070 -0.207 0.000 2.474 101 H HA 0.363 4.826 4.556 -0.155 0.000 0.250 101 H C -1.286 173.908 175.328 -0.224 0.000 1.307 101 H CA -2.998 52.940 56.048 -0.183 0.000 1.058 101 H CB -0.482 29.072 29.762 -0.346 0.000 1.693 101 H HN 0.552 8.485 8.280 -0.379 0.120 0.552 102 P HA -0.001 3.733 4.420 -1.143 0.000 0.233 102 P C 0.322 177.135 177.300 -0.812 0.000 1.167 102 P CA 1.331 64.003 63.100 -0.714 0.000 0.770 102 P CB 0.145 31.605 31.700 -0.400 0.000 0.837 103 N N -1.327 117.178 118.700 -0.324 0.000 2.192 103 N HA -0.279 4.398 4.740 -0.106 0.000 0.188 103 N C -0.330 175.169 175.510 -0.017 0.000 1.013 103 N CA 1.045 54.016 53.050 -0.131 0.000 0.863 103 N CB 0.376 38.850 38.487 -0.023 0.000 0.990 103 N HN -0.028 8.178 8.380 -0.193 0.058 0.430 104 F N -3.925 116.052 119.950 0.045 0.000 2.266 104 F HA -0.258 4.174 4.527 -0.159 0.000 0.394 104 F C -2.648 173.144 175.800 -0.012 0.000 1.147 104 F CA -1.003 56.970 58.000 -0.046 0.000 1.314 104 F CB -2.496 36.471 39.000 -0.054 0.000 1.961 104 F HN -0.653 7.514 8.300 -0.181 0.025 0.768 105 P HA -0.005 4.614 4.420 0.134 -0.119 0.272 105 P C -0.867 176.501 177.300 0.114 0.000 1.230 105 P CA -0.879 62.313 63.100 0.153 0.000 0.788 105 P CB 0.813 32.636 31.700 0.206 0.000 0.949 106 A N 1.487 124.362 122.820 0.091 0.000 2.536 106 A HA -0.244 4.108 4.320 0.053 0.000 0.234 106 A C -0.456 177.164 177.584 0.061 0.000 1.076 106 A CA 1.039 53.114 52.037 0.064 0.000 0.769 106 A CB 0.661 19.693 19.000 0.053 0.000 1.020 106 A HN 0.403 8.512 8.150 0.090 0.096 0.508 107 R N -0.817 119.705 120.500 0.036 0.000 2.803 107 R HA 0.759 5.297 4.340 0.033 -0.177 0.276 107 R C -0.070 176.235 176.300 0.008 0.000 0.978 107 R CA -1.468 54.645 56.100 0.023 0.000 0.939 107 R CB 2.923 33.230 30.300 0.013 0.000 1.179 107 R HN 0.102 8.387 8.270 0.025 0.000 0.472 108 S N 1.736 117.435 115.700 -0.002 0.000 2.645 108 S HA 0.109 4.580 4.470 0.001 0.000 0.168 108 S C -1.657 172.948 174.600 0.008 0.000 0.988 108 S CA 0.317 58.522 58.200 0.008 0.000 1.132 108 S CB 0.165 63.387 63.200 0.037 0.000 1.691 108 S HN 0.274 8.577 8.310 -0.012 0.000 0.457 109 C N 2.044 121.317 119.300 -0.045 0.000 2.358 109 C HA 0.366 4.987 4.460 0.015 -0.152 0.342 109 C C -1.234 173.703 174.990 -0.088 0.000 1.234 109 C CA -1.900 57.080 59.018 -0.064 0.000 1.969 109 C CB 1.788 29.434 27.740 -0.157 0.000 2.346 109 C HN -0.117 8.069 8.230 -0.073 0.000 0.525 110 V N -0.121 119.803 119.914 0.017 0.000 3.178 110 V HA 0.296 4.350 4.120 -0.110 0.000 0.302 110 V C -1.995 174.105 176.094 0.010 0.000 1.262 110 V CA -2.321 59.966 62.300 -0.021 0.000 1.030 110 V CB 3.367 35.193 31.823 0.005 0.000 1.074 110 V HN 0.344 8.622 8.190 0.147 0.000 0.438 111 E N 3.648 123.828 120.200 -0.035 0.000 1.932 111 E HA 0.272 4.878 4.350 0.014 -0.248 0.275 111 E C -0.078 176.506 176.600 -0.026 0.000 1.159 111 E CA -0.222 56.169 56.400 -0.016 0.000 0.905 111 E CB -0.173 29.509 29.700 -0.029 0.000 1.059 111 E HN 0.134 8.457 8.360 -0.061 0.000 0.400 112 V N 1.869 121.771 119.914 -0.020 0.000 2.953 112 V HA 0.248 4.304 4.120 -0.106 0.000 0.304 112 V C 0.288 176.352 176.094 -0.050 0.000 1.073 112 V CA -1.035 61.217 62.300 -0.080 0.000 1.064 112 V CB 1.392 33.116 31.823 -0.164 0.000 1.047 112 V HN -0.374 7.834 8.190 0.030 0.000 0.478 113 A N 2.948 125.729 122.820 -0.065 0.000 1.877 113 A HA -0.136 4.164 4.320 -0.032 0.000 0.216 113 A C 0.904 178.470 177.584 -0.030 0.000 1.186 113 A CA 1.819 53.830 52.037 -0.043 0.000 0.620 113 A CB -0.144 18.827 19.000 -0.049 0.000 0.822 113 A HN 0.365 8.460 8.150 -0.091 0.000 0.443 114 R N -4.327 116.150 120.500 -0.038 0.000 2.781 114 R HA 0.111 4.450 4.340 -0.003 0.000 0.268 114 R C -2.370 173.921 176.300 -0.015 0.000 1.047 114 R CA -0.626 55.463 56.100 -0.018 0.000 0.925 114 R CB 1.515 31.804 30.300 -0.019 0.000 1.246 114 R HN -0.479 7.753 8.270 -0.063 0.000 0.456 115 L N -0.966 120.262 121.223 0.009 0.000 2.469 115 L HA 0.421 4.772 4.340 0.020 0.000 0.256 115 L C -2.587 174.296 176.870 0.022 0.000 1.006 115 L CA -2.675 52.184 54.840 0.032 0.000 0.832 115 L CB 3.238 45.347 42.059 0.083 0.000 1.421 115 L HN 0.191 8.428 8.230 0.010 0.000 0.410 116 P HA 0.045 4.460 4.420 -0.007 0.000 0.265 116 P C -0.266 177.043 177.300 0.015 0.000 1.193 116 P CA 0.496 63.599 63.100 0.004 0.000 0.765 116 P CB 0.548 32.241 31.700 -0.012 0.000 0.823 117 K N 1.268 121.673 120.400 0.009 0.000 3.391 117 K HA -0.451 3.877 4.320 0.012 0.000 0.307 117 K C -1.206 175.405 176.600 0.018 0.000 1.304 117 K CA 0.997 57.294 56.287 0.016 0.000 0.904 117 K CB -0.588 31.926 32.500 0.023 0.000 1.293 117 K HN 0.632 8.883 8.250 0.001 0.000 0.470 118 D N -7.363 113.047 120.400 0.016 0.000 3.059 118 D HA -0.476 4.222 4.640 0.015 -0.049 0.220 118 D C -0.766 175.550 176.300 0.026 0.000 1.169 118 D CA 1.556 55.567 54.000 0.018 0.000 0.902 118 D CB -0.909 39.899 40.800 0.014 0.000 1.116 118 D HN -0.391 7.937 8.370 0.013 0.050 0.417 119 V N -6.197 113.737 119.914 0.033 0.000 2.788 119 V HA -0.121 4.021 4.120 0.036 0.000 0.307 119 V C 0.408 176.531 176.094 0.049 0.000 1.069 119 V CA 0.392 62.717 62.300 0.042 0.000 1.173 119 V CB 0.141 31.994 31.823 0.050 0.000 0.925 119 V HN -0.920 7.232 8.190 0.033 0.057 0.492 120 G N 1.774 110.602 108.800 0.047 0.000 3.088 120 G HA2 -0.007 3.983 3.960 0.051 0.000 0.212 120 G HA3 -0.007 3.980 3.960 0.046 0.000 0.212 120 G C -1.790 173.152 174.900 0.070 0.000 1.173 120 G CA 0.013 45.144 45.100 0.053 0.000 0.779 120 G HN 0.546 8.861 8.290 0.041 0.000 0.540 121 L N -8.490 112.779 121.223 0.077 0.000 2.789 121 L HA 0.922 5.559 4.340 0.120 -0.225 0.254 121 L C -3.040 173.877 176.870 0.078 0.000 0.952 121 L CA -0.674 54.219 54.840 0.088 0.000 0.942 121 L CB 2.435 44.534 42.059 0.067 0.000 1.502 121 L HN -0.838 7.346 8.230 0.070 0.088 0.425 122 E N -0.318 119.920 120.200 0.064 0.000 2.343 122 E HA 0.693 5.215 4.350 0.029 -0.155 0.270 122 E C -1.809 174.697 176.600 -0.157 0.000 0.895 122 E CA -2.126 54.276 56.400 0.002 0.000 0.767 122 E CB 4.688 34.468 29.700 0.133 0.000 1.248 122 E HN -0.073 8.331 8.360 0.073 0.000 0.440 123 I N 1.962 122.461 120.570 -0.118 0.000 2.533 123 I HA 0.534 4.737 4.170 -0.197 -0.151 0.290 123 I C -2.188 173.868 176.117 -0.101 0.000 1.056 123 I CA -1.203 60.025 61.300 -0.119 0.000 1.057 123 I CB 3.428 41.426 38.000 -0.003 0.000 1.240 123 I HN 0.002 8.182 8.210 -0.049 0.000 0.423 124 E N 4.079 124.200 120.200 -0.131 0.000 2.448 124 E HA 0.556 5.005 4.350 -0.003 -0.101 0.288 124 E C -2.236 174.356 176.600 -0.013 0.000 0.936 124 E CA -1.338 55.028 56.400 -0.058 0.000 0.809 124 E CB 1.795 31.447 29.700 -0.080 0.000 1.408 124 E HN 0.800 9.057 8.360 -0.173 0.000 0.393 125 A N 3.986 126.832 122.820 0.044 0.000 2.430 125 A HA 0.412 4.800 4.320 0.064 -0.029 0.300 125 A C -2.896 174.729 177.584 0.069 0.000 1.124 125 A CA -1.687 50.396 52.037 0.076 0.000 0.766 125 A CB 3.399 22.486 19.000 0.144 0.000 1.328 125 A HN 0.766 8.947 8.150 0.051 0.000 0.424 126 I N -3.037 117.576 120.570 0.071 0.000 2.750 126 I HA 0.397 4.678 4.170 0.047 -0.083 0.308 126 I C -1.205 174.944 176.117 0.053 0.000 1.016 126 I CA -2.961 58.372 61.300 0.055 0.000 1.098 126 I CB 2.215 40.243 38.000 0.048 0.000 1.279 126 I HN 0.495 8.633 8.210 0.082 0.121 0.454 127 A N 2.147 124.987 122.820 0.034 0.000 2.539 127 A HA 0.388 4.804 4.320 0.024 -0.081 0.296 127 A C -2.372 175.219 177.584 0.012 0.000 1.073 127 A CA -1.285 50.764 52.037 0.019 0.000 0.700 127 A CB 3.710 22.712 19.000 0.004 0.000 1.296 127 A HN 0.618 8.678 8.150 0.030 0.108 0.405 128 V N -4.693 115.224 119.914 0.005 0.000 3.158 128 V HA 0.992 5.280 4.120 0.005 -0.165 0.315 128 V C -0.882 175.208 176.094 -0.006 0.000 1.148 128 V CA -2.986 59.316 62.300 0.003 0.000 1.042 128 V CB 3.980 35.807 31.823 0.008 0.000 1.101 128 V HN -0.328 7.862 8.190 0.001 0.000 0.448 129 R N -3.651 116.847 120.500 -0.004 0.000 2.433 129 R HA 0.238 4.572 4.340 -0.011 0.000 0.274 129 R C -0.737 175.560 176.300 -0.004 0.000 1.189 129 R CA -0.568 55.528 56.100 -0.007 0.000 1.307 129 R CB 0.246 30.541 30.300 -0.009 0.000 1.385 129 R HN 0.043 8.313 8.270 -0.000 0.000 0.752 130 K N 0.000 120.399 120.400 -0.002 0.000 2.780 130 K HA 0.000 4.320 4.320 0.000 0.000 0.191 130 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 130 K CB 0.000 32.501 32.500 0.001 0.000 1.064 130 K HN 0.000 8.249 8.250 -0.001 0.000 0.543