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 1cz5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MESNNGIILR VAEANSTDPG MSRVRLDESS RRLLDAEIGD VVEIEKVRKT DATA SEQUENCE VGRVYRARPE DENKGIVRID SVMRNNCGAS IGDKVKVRKV RTEIAKKVTL DATA SEQUENCE APIIRKDQRL KFGEGIEEYV QRALIRRPML EQDNISVPGL TLAGQTGLLF DATA SEQUENCE KVVKTLPSKV PVEIGEETKI EIREEPASEV LEEGG 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 4.482 4.480 0.004 0.000 0.227 1 M C 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 E N 3.035 123.236 120.200 0.003 0.000 2.085 2 E HA -0.193 4.159 4.350 0.002 0.000 0.194 2 E C -0.943 175.658 176.600 0.002 0.000 0.994 2 E CA 1.273 57.674 56.400 0.002 0.000 0.801 2 E CB 0.333 30.034 29.700 0.002 0.000 0.743 2 E HN 0.257 8.618 8.360 0.003 0.000 0.453 3 S N -2.152 113.549 115.700 0.002 0.000 2.536 3 S HA 0.049 4.520 4.470 0.002 0.000 0.271 3 S C -1.498 173.104 174.600 0.003 0.000 1.134 3 S CA 0.035 58.236 58.200 0.002 0.000 0.897 3 S CB 0.917 64.118 63.200 0.002 0.000 1.094 3 S HN -0.343 7.968 8.310 0.003 0.000 0.473 4 N N 3.179 121.881 118.700 0.003 0.000 2.653 4 N HA 0.136 4.878 4.740 0.004 0.000 0.261 4 N C -2.093 173.419 175.510 0.003 0.000 1.216 4 N CA 0.927 53.979 53.050 0.003 0.000 0.784 4 N CB 1.336 39.825 38.487 0.003 0.000 1.327 4 N HN 0.112 8.493 8.380 0.002 0.000 0.539 5 N N 4.035 122.737 118.700 0.003 0.000 2.549 5 N HA 0.228 4.970 4.740 0.003 0.000 0.281 5 N C -1.888 173.624 175.510 0.004 0.000 1.084 5 N CA -1.330 51.722 53.050 0.003 0.000 0.862 5 N CB 1.324 39.812 38.487 0.002 0.000 1.333 5 N HN 0.040 8.422 8.380 0.003 0.000 0.523 6 G N -0.436 108.366 108.800 0.004 0.000 2.782 6 G HA2 0.662 4.618 3.960 0.006 0.000 0.304 6 G HA3 0.662 4.682 3.960 0.006 -0.056 0.304 6 G C -2.280 172.624 174.900 0.006 0.000 1.315 6 G CA -0.107 44.996 45.100 0.006 0.000 0.791 6 G HN -0.154 8.138 8.290 0.004 0.000 0.519 7 I N -5.764 114.810 120.570 0.007 0.000 2.934 7 I HA 0.501 4.674 4.170 0.005 0.000 0.306 7 I C -1.432 174.689 176.117 0.007 0.000 1.110 7 I CA -1.980 59.323 61.300 0.006 0.000 1.019 7 I CB 3.750 41.754 38.000 0.007 0.000 1.227 7 I HN 0.170 8.384 8.210 0.008 0.000 0.434 8 I N 1.730 122.303 120.570 0.006 0.000 2.312 8 I HA 0.587 4.946 4.170 0.006 -0.185 0.290 8 I C -0.317 175.803 176.117 0.006 0.000 1.008 8 I CA -1.394 59.910 61.300 0.006 0.000 1.226 8 I CB -1.468 36.535 38.000 0.005 0.000 1.371 8 I HN 0.032 8.245 8.210 0.005 0.000 0.468 9 L N 3.107 124.334 121.223 0.007 0.000 2.357 9 L HA 0.671 5.014 4.340 0.006 0.000 0.244 9 L C -2.685 174.189 176.870 0.006 0.000 1.115 9 L CA -2.193 52.651 54.840 0.007 0.000 0.919 9 L CB 3.383 45.446 42.059 0.008 0.000 1.532 9 L HN 0.525 8.759 8.230 0.007 0.000 0.416 10 R N -1.764 118.740 120.500 0.006 0.000 2.393 10 R HA 0.424 5.014 4.340 0.005 -0.247 0.310 10 R C -0.709 175.594 176.300 0.005 0.000 0.968 10 R CA -1.505 54.598 56.100 0.005 0.000 0.867 10 R CB 1.915 32.217 30.300 0.004 0.000 1.124 10 R HN -0.300 7.974 8.270 0.006 0.000 0.450 11 V N 4.264 124.181 119.914 0.005 0.000 2.540 11 V HA -0.088 4.035 4.120 0.005 0.000 0.297 11 V C -1.728 174.368 176.094 0.003 0.000 1.024 11 V CA 1.667 63.970 62.300 0.004 0.000 1.105 11 V CB 1.149 32.975 31.823 0.004 0.000 0.938 11 V HN 0.169 8.362 8.190 0.005 0.000 0.482 12 A N 8.603 131.424 122.820 0.002 0.000 2.330 12 A HA 0.667 4.987 4.320 0.000 0.000 0.329 12 A C -2.663 174.919 177.584 -0.003 0.000 1.135 12 A CA -1.892 50.145 52.037 -0.000 0.000 0.817 12 A CB 2.914 21.914 19.000 0.000 0.000 1.269 12 A HN 1.140 9.197 8.150 0.002 0.094 0.469 13 E N -0.946 119.251 120.200 -0.004 0.000 2.472 13 E HA 0.160 4.503 4.350 -0.011 0.000 0.290 13 E C -2.318 174.278 176.600 -0.007 0.000 1.059 13 E CA 0.422 56.818 56.400 -0.007 0.000 0.861 13 E CB 2.263 31.960 29.700 -0.006 0.000 1.213 13 E HN 0.224 8.582 8.360 -0.003 0.000 0.425 14 A N 4.419 127.233 122.820 -0.009 0.000 2.588 14 A HA 0.412 4.729 4.320 -0.006 0.000 0.290 14 A C -2.487 175.091 177.584 -0.010 0.000 1.136 14 A CA -0.439 51.593 52.037 -0.008 0.000 0.681 14 A CB 2.863 21.858 19.000 -0.008 0.000 1.282 14 A HN 0.242 8.385 8.150 -0.012 0.000 0.421 15 N N -0.403 118.292 118.700 -0.008 0.000 2.412 15 N HA -0.140 4.595 4.740 -0.008 0.000 0.258 15 N C -0.744 174.759 175.510 -0.011 0.000 1.236 15 N CA 0.481 53.526 53.050 -0.008 0.000 0.882 15 N CB 0.370 38.853 38.487 -0.006 0.000 1.066 15 N HN -0.066 8.310 8.380 -0.006 0.000 0.465 16 S N 0.503 116.195 115.700 -0.014 0.000 2.764 16 S HA -0.026 4.434 4.470 -0.016 0.000 0.289 16 S C -1.157 173.432 174.600 -0.019 0.000 1.235 16 S CA -0.617 57.573 58.200 -0.018 0.000 1.081 16 S CB 0.653 63.839 63.200 -0.023 0.000 1.319 16 S HN -0.022 8.281 8.310 -0.012 0.000 0.492 17 T N -0.551 113.988 114.554 -0.025 0.000 2.860 17 T HA 0.171 4.510 4.350 -0.019 0.000 0.299 17 T C -0.157 174.528 174.700 -0.026 0.000 1.045 17 T CA -0.161 61.925 62.100 -0.024 0.000 1.071 17 T CB 0.638 69.488 68.868 -0.031 0.000 0.985 17 T HN -0.217 8.005 8.240 -0.029 0.000 0.537 18 D N 0.124 120.511 120.400 -0.021 0.000 2.144 18 D HA -0.166 4.464 4.640 -0.016 0.000 0.200 18 D C -1.167 175.118 176.300 -0.026 0.000 0.978 18 D CA 1.366 55.354 54.000 -0.019 0.000 0.833 18 D CB -1.109 39.684 40.800 -0.013 0.000 0.961 18 D HN 0.209 8.567 8.370 -0.019 0.000 0.470 19 P HA -0.080 4.318 4.420 -0.037 0.000 0.280 19 P C -0.415 176.849 177.300 -0.060 0.000 1.278 19 P CA -0.083 62.991 63.100 -0.044 0.000 0.787 19 P CB 0.183 31.855 31.700 -0.047 0.000 1.163 20 G N -3.008 105.744 108.800 -0.080 0.000 2.131 20 G HA2 -0.173 3.689 3.960 -0.163 0.000 0.223 20 G HA3 -0.173 3.720 3.960 -0.112 0.000 0.223 20 G C 0.517 175.373 174.900 -0.073 0.000 0.990 20 G CA 0.581 45.615 45.100 -0.111 0.000 0.671 20 G HN 0.313 8.558 8.290 -0.075 0.000 0.521 21 M N -4.551 115.020 119.600 -0.049 0.000 2.563 21 M HA -0.009 4.456 4.480 -0.025 0.000 0.231 21 M C -1.811 174.478 176.300 -0.019 0.000 1.136 21 M CA 0.799 56.083 55.300 -0.028 0.000 1.026 21 M CB 0.123 32.712 32.600 -0.019 0.000 1.597 21 M HN -0.110 8.116 8.290 -0.048 0.035 0.495 22 S N -1.785 113.900 115.700 -0.025 0.000 2.900 22 S HA 0.216 4.693 4.470 0.012 0.000 0.253 22 S C -1.235 173.382 174.600 0.028 0.000 1.029 22 S CA -0.452 57.751 58.200 0.004 0.000 1.096 22 S CB 0.876 64.081 63.200 0.008 0.000 1.067 22 S HN -0.179 8.014 8.310 -0.049 0.088 0.610 23 R N 0.603 121.087 120.500 -0.028 0.000 2.561 23 R HA 0.198 4.664 4.340 0.210 0.000 0.297 23 R C -1.991 174.308 176.300 -0.003 0.000 0.969 23 R CA -0.810 55.275 56.100 -0.024 0.000 0.879 23 R CB 2.765 32.761 30.300 -0.508 0.000 1.178 23 R HN -0.886 7.346 8.270 -0.064 0.000 0.445 24 V N 3.416 123.413 119.914 0.137 0.000 2.357 24 V HA 0.160 4.300 4.120 0.033 0.000 0.284 24 V C -1.516 174.659 176.094 0.134 0.000 1.018 24 V CA -1.871 60.482 62.300 0.089 0.000 0.841 24 V CB 1.720 33.593 31.823 0.084 0.000 0.991 24 V HN 0.680 8.944 8.190 0.287 0.098 0.437 25 R N 7.912 128.454 120.500 0.070 0.000 2.202 25 R HA 0.583 5.066 4.340 0.172 -0.040 0.334 25 R C -1.667 174.671 176.300 0.063 0.000 1.036 25 R CA -0.474 55.681 56.100 0.091 0.000 0.878 25 R CB 0.602 30.924 30.300 0.036 0.000 1.067 25 R HN -0.018 8.266 8.270 0.023 0.000 0.457 26 L N 4.157 125.421 121.223 0.069 0.000 2.251 26 L HA 0.621 5.127 4.340 0.033 -0.145 0.244 26 L C -1.907 174.983 176.870 0.035 0.000 1.095 26 L CA -1.909 52.956 54.840 0.042 0.000 0.910 26 L CB 5.198 47.280 42.059 0.038 0.000 1.516 26 L HN 0.317 8.602 8.230 0.092 0.000 0.429 27 D N -2.177 118.238 120.400 0.024 0.000 2.487 27 D HA 0.241 4.894 4.640 0.021 0.000 0.262 27 D C 0.728 177.036 176.300 0.013 0.000 1.130 27 D CA -1.972 52.038 54.000 0.018 0.000 1.038 27 D CB 2.155 42.963 40.800 0.014 0.000 1.142 27 D HN -0.057 8.326 8.370 0.021 0.000 0.575 28 E N -1.389 118.816 120.200 0.009 0.000 2.085 28 E HA -0.408 3.943 4.350 0.003 0.000 0.194 28 E C 1.781 178.384 176.600 0.004 0.000 0.994 28 E CA 3.981 60.384 56.400 0.005 0.000 0.801 28 E CB -0.058 29.644 29.700 0.003 0.000 0.743 28 E HN 0.571 8.937 8.360 0.010 0.000 0.453 29 S N 0.309 116.012 115.700 0.005 0.000 2.368 29 S HA -0.189 4.283 4.470 0.003 0.000 0.224 29 S C 2.303 176.906 174.600 0.005 0.000 1.029 29 S CA 3.355 61.558 58.200 0.004 0.000 0.988 29 S CB -0.314 62.889 63.200 0.004 0.000 0.838 29 S HN -0.456 7.988 8.310 0.006 -0.131 0.462 30 S N 2.470 118.175 115.700 0.008 0.000 2.368 30 S HA -0.313 4.162 4.470 0.008 0.000 0.225 30 S C 1.100 175.705 174.600 0.008 0.000 1.030 30 S CA 3.832 62.037 58.200 0.009 0.000 0.999 30 S CB 0.032 63.240 63.200 0.013 0.000 0.844 30 S HN 0.583 9.594 8.310 0.009 -0.695 0.459 31 R N -0.459 120.046 120.500 0.008 0.000 2.140 31 R HA -0.083 4.260 4.340 0.006 0.000 0.213 31 R C 1.529 177.829 176.300 0.000 0.000 1.059 31 R CA 2.153 58.255 56.100 0.005 0.000 1.000 31 R CB 0.430 30.733 30.300 0.004 0.000 0.910 31 R HN -0.437 7.831 8.270 0.009 0.007 0.455 32 R N -1.530 118.970 120.500 -0.000 0.000 2.276 32 R HA -0.119 4.218 4.340 -0.004 0.000 0.196 32 R C 1.912 178.211 176.300 -0.001 0.000 0.961 32 R CA 1.447 57.545 56.100 -0.002 0.000 1.024 32 R CB -0.089 30.209 30.300 -0.003 0.000 0.940 32 R HN 0.179 8.328 8.270 0.001 0.121 0.480 33 L N -3.277 117.947 121.223 0.001 0.000 2.127 33 L HA -0.226 4.114 4.340 0.001 0.000 0.211 33 L C 0.733 177.603 176.870 0.001 0.000 1.089 33 L CA 2.813 57.654 54.840 0.001 0.000 0.757 33 L CB -0.782 41.279 42.059 0.003 0.000 0.899 33 L HN 0.064 8.167 8.230 0.002 0.128 0.434 34 L N -2.707 118.516 121.223 0.000 0.000 2.471 34 L HA 0.020 4.360 4.340 0.000 0.000 0.186 34 L C 0.777 177.646 176.870 -0.002 0.000 1.191 34 L CA 1.318 56.157 54.840 -0.000 0.000 0.835 34 L CB 1.034 43.094 42.059 0.001 0.000 1.092 34 L HN -0.650 7.563 8.230 0.001 0.018 0.495 35 D N -4.442 115.957 120.400 -0.003 0.000 1.926 35 D HA -0.096 4.541 4.640 -0.006 0.000 0.677 35 D C -0.882 175.413 176.300 -0.008 0.000 0.730 35 D CA 0.297 54.294 54.000 -0.005 0.000 1.200 35 D CB 0.654 41.452 40.800 -0.005 0.000 1.355 35 D HN -0.229 8.139 8.370 -0.002 0.000 0.422 36 A N 1.631 124.447 122.820 -0.007 0.000 2.600 36 A HA -0.307 4.101 4.320 -0.012 -0.095 0.253 36 A C -0.524 177.051 177.584 -0.016 0.000 0.997 36 A CA 1.332 53.363 52.037 -0.010 0.000 0.820 36 A CB -0.379 18.618 19.000 -0.005 0.000 0.888 36 A HN -0.205 7.943 8.150 -0.004 0.000 0.508 37 E N 3.048 123.234 120.200 -0.024 0.000 2.405 37 E HA 0.231 4.565 4.350 -0.027 0.000 0.249 37 E C -0.728 175.843 176.600 -0.050 0.000 1.028 37 E CA -2.357 54.024 56.400 -0.031 0.000 0.897 37 E CB 2.367 32.050 29.700 -0.030 0.000 1.262 37 E HN 0.731 9.622 8.360 -0.024 -0.545 0.442 38 I N 0.131 120.664 120.570 -0.061 0.000 2.668 38 I HA -0.328 3.773 4.170 -0.115 0.000 0.285 38 I C 1.141 177.187 176.117 -0.118 0.000 1.168 38 I CA 1.233 62.473 61.300 -0.100 0.000 1.424 38 I CB -1.806 36.138 38.000 -0.093 0.000 1.377 38 I HN 0.176 8.356 8.210 -0.050 0.000 0.560 39 G N 7.108 115.809 108.800 -0.166 0.000 2.147 39 G HA2 -0.462 3.372 3.960 -0.210 0.000 0.244 39 G HA3 -0.462 3.411 3.960 -0.145 0.000 0.244 39 G C -0.629 174.221 174.900 -0.084 0.000 1.005 39 G CA -0.024 44.982 45.100 -0.155 0.000 0.713 39 G HN 0.463 8.628 8.290 -0.208 0.000 0.515 40 D N 0.045 120.407 120.400 -0.064 0.000 2.423 40 D HA 0.194 4.815 4.640 -0.032 0.000 0.255 40 D C -1.246 175.042 176.300 -0.019 0.000 1.174 40 D CA -0.564 53.416 54.000 -0.034 0.000 1.008 40 D CB 1.834 42.618 40.800 -0.027 0.000 1.101 40 D HN -0.743 7.557 8.370 -0.072 0.027 0.516 41 V N -0.861 119.048 119.914 -0.009 0.000 2.439 41 V HA 0.077 4.202 4.120 0.009 0.000 0.282 41 V C -1.277 174.821 176.094 0.008 0.000 1.039 41 V CA -0.328 61.974 62.300 0.003 0.000 0.913 41 V CB 0.953 32.776 31.823 0.002 0.000 0.983 41 V HN -0.272 7.912 8.190 -0.010 0.000 0.460 42 V N 3.385 123.309 119.914 0.017 0.000 2.555 42 V HA 0.658 4.889 4.120 0.012 -0.104 0.302 42 V C -2.571 173.534 176.094 0.017 0.000 1.038 42 V CA -3.070 59.240 62.300 0.017 0.000 0.887 42 V CB 3.250 35.088 31.823 0.025 0.000 0.991 42 V HN 0.857 8.960 8.190 0.024 0.101 0.434 43 E N 4.882 125.090 120.200 0.014 0.000 2.191 43 E HA 0.551 5.003 4.350 0.014 -0.094 0.274 43 E C -1.460 175.148 176.600 0.013 0.000 0.948 43 E CA -2.159 54.249 56.400 0.013 0.000 0.802 43 E CB 3.622 33.328 29.700 0.010 0.000 1.137 43 E HN 0.966 9.215 8.360 0.012 0.119 0.397 44 I N 3.677 124.255 120.570 0.014 0.000 2.693 44 I HA 0.348 4.654 4.170 0.012 -0.128 0.303 44 I C -1.829 174.294 176.117 0.011 0.000 1.025 44 I CA -1.334 59.973 61.300 0.013 0.000 1.086 44 I CB 4.188 42.196 38.000 0.014 0.000 1.268 44 I HN 1.075 9.146 8.210 0.014 0.147 0.440 45 E N 3.550 123.756 120.200 0.010 0.000 2.649 45 E HA 0.560 5.185 4.350 0.010 -0.269 0.310 45 E C -1.048 175.557 176.600 0.009 0.000 1.036 45 E CA -0.974 55.432 56.400 0.010 0.000 0.772 45 E CB 2.684 32.389 29.700 0.009 0.000 1.513 45 E HN 0.218 8.498 8.360 0.010 0.086 0.384 46 K N 7.415 127.820 120.400 0.009 0.000 2.159 46 K HA 0.163 4.488 4.320 0.007 0.000 0.210 46 K C -0.132 176.473 176.600 0.008 0.000 1.026 46 K CA 2.204 58.496 56.287 0.008 0.000 0.959 46 K CB 0.587 33.091 32.500 0.008 0.000 0.890 46 K HN 0.258 8.514 8.250 0.010 0.000 0.459 47 V N -4.417 115.501 119.914 0.008 0.000 3.212 47 V HA 0.011 4.135 4.120 0.007 0.000 0.244 47 V C 0.054 176.153 176.094 0.009 0.000 1.151 47 V CA 1.308 63.613 62.300 0.008 0.000 1.119 47 V CB 0.359 32.187 31.823 0.008 0.000 0.838 47 V HN -0.218 7.977 8.190 0.009 0.000 0.470 48 R N -0.968 119.538 120.500 0.010 0.000 3.045 48 R HA 0.119 4.466 4.340 0.011 0.000 0.245 48 R C -1.453 174.855 176.300 0.012 0.000 1.333 48 R CA -1.686 54.421 56.100 0.011 0.000 1.036 48 R CB 2.739 33.047 30.300 0.014 0.000 1.340 48 R HN -0.798 7.478 8.270 0.011 0.000 0.488 49 K N -0.138 120.270 120.400 0.013 0.000 2.205 49 K HA 0.520 4.958 4.320 0.012 -0.111 0.279 49 K C -0.615 175.993 176.600 0.014 0.000 1.027 49 K CA 0.037 56.332 56.287 0.013 0.000 0.932 49 K CB 1.267 33.774 32.500 0.012 0.000 1.032 49 K HN 0.319 8.577 8.250 0.013 0.000 0.466 50 T N -0.885 113.677 114.554 0.014 0.000 2.896 50 T HA 0.350 4.710 4.350 0.016 0.000 0.297 50 T C -1.550 173.158 174.700 0.014 0.000 1.108 50 T CA -1.724 60.384 62.100 0.015 0.000 1.004 50 T CB 2.582 71.459 68.868 0.014 0.000 1.159 50 T HN 0.963 9.118 8.240 0.013 0.093 0.499 51 V N -2.740 117.183 119.914 0.015 0.000 3.046 51 V HA 0.779 4.908 4.120 0.015 0.000 0.316 51 V C -0.890 175.215 176.094 0.019 0.000 1.104 51 V CA -2.803 59.506 62.300 0.015 0.000 1.006 51 V CB 3.450 35.281 31.823 0.013 0.000 1.058 51 V HN 0.371 8.570 8.190 0.015 0.000 0.440 52 G N -0.275 108.539 108.800 0.024 0.000 2.441 52 G HA2 0.259 4.239 3.960 0.035 0.000 0.294 52 G HA3 0.259 4.241 3.960 0.037 0.000 0.294 52 G C -3.319 171.611 174.900 0.050 0.000 1.393 52 G CA 0.415 45.537 45.100 0.036 0.000 0.796 52 G HN 0.024 8.328 8.290 0.023 0.000 0.494 53 R N -1.320 119.231 120.500 0.085 0.000 2.873 53 R HA 0.681 5.157 4.340 0.054 -0.103 0.264 53 R C -1.880 174.502 176.300 0.137 0.000 1.026 53 R CA -1.789 54.370 56.100 0.098 0.000 1.002 53 R CB 4.187 34.568 30.300 0.135 0.000 1.174 53 R HN -0.221 8.107 8.270 0.098 0.000 0.488 54 V N 0.285 120.239 119.914 0.067 0.000 2.567 54 V HA 0.037 4.218 4.120 0.102 0.000 0.289 54 V C -1.775 174.330 176.094 0.019 0.000 1.049 54 V CA 0.102 62.437 62.300 0.059 0.000 0.969 54 V CB 1.927 33.745 31.823 -0.008 0.000 0.995 54 V HN -0.325 7.872 8.190 0.011 0.000 0.471 55 Y N 7.110 127.408 120.300 -0.003 0.000 2.638 55 Y HA 0.236 4.784 4.550 -0.003 0.000 0.339 55 Y C -1.876 174.022 175.900 -0.002 0.000 1.084 55 Y CA -1.806 56.292 58.100 -0.003 0.000 1.068 55 Y CB 5.253 43.711 38.460 -0.003 0.000 1.294 55 Y HN 0.876 9.274 8.280 0.197 0.000 0.480 56 R N 1.988 122.586 120.500 0.165 0.000 2.234 56 R HA 0.134 4.508 4.340 0.057 0.000 0.324 56 R C -0.716 175.646 176.300 0.104 0.000 1.054 56 R CA -0.638 55.517 56.100 0.092 0.000 0.912 56 R CB 0.952 31.286 30.300 0.056 0.000 1.030 56 R HN 0.344 8.735 8.270 0.202 0.000 0.455 57 A N 6.665 129.527 122.820 0.069 0.000 2.498 57 A HA -0.066 4.286 4.320 0.053 0.000 0.239 57 A C 0.055 177.662 177.584 0.039 0.000 1.068 57 A CA 0.854 52.921 52.037 0.050 0.000 0.766 57 A CB 0.747 19.767 19.000 0.034 0.000 1.003 57 A HN 0.761 8.861 8.150 0.057 0.084 0.497 58 R N 0.758 121.276 120.500 0.031 0.000 2.083 58 R HA -0.136 4.220 4.340 0.028 0.000 0.237 58 R C -1.356 174.955 176.300 0.018 0.000 1.137 58 R CA 2.705 58.819 56.100 0.023 0.000 0.951 58 R CB -1.857 28.451 30.300 0.014 0.000 0.851 58 R HN 0.359 8.645 8.270 0.027 0.000 0.434 59 P HA 0.221 4.648 4.420 0.011 0.000 0.273 59 P C -0.973 176.335 177.300 0.013 0.000 1.531 59 P CA -1.044 62.063 63.100 0.012 0.000 1.027 59 P CB -0.960 30.746 31.700 0.009 0.000 1.387 60 E N 3.791 123.999 120.200 0.013 0.000 2.441 60 E HA -0.165 4.194 4.350 0.015 0.000 0.210 60 E C -0.953 175.653 176.600 0.010 0.000 1.306 60 E CA 0.635 57.042 56.400 0.013 0.000 1.307 60 E CB -1.721 27.986 29.700 0.011 0.000 1.297 60 E HN 0.374 8.741 8.360 0.012 0.000 0.440 61 D N -3.835 116.571 120.400 0.009 0.000 2.116 61 D HA 0.140 4.784 4.640 0.007 0.000 0.347 61 D C 0.491 176.795 176.300 0.007 0.000 1.045 61 D CA 0.817 54.821 54.000 0.007 0.000 0.885 61 D CB 1.147 41.950 40.800 0.006 0.000 1.654 61 D HN -0.022 8.217 8.370 0.010 0.137 0.533 62 E N 0.107 120.311 120.200 0.008 0.000 2.250 62 E HA -0.028 4.326 4.350 0.006 0.000 0.192 62 E C 1.592 178.197 176.600 0.008 0.000 0.986 62 E CA 1.517 57.921 56.400 0.007 0.000 0.849 62 E CB 0.393 30.097 29.700 0.006 0.000 0.797 62 E HN -0.620 7.745 8.360 0.008 0.000 0.482 63 N N 0.533 119.240 118.700 0.011 0.000 2.652 63 N HA -0.027 4.720 4.740 0.012 0.000 0.259 63 N C -0.732 174.786 175.510 0.012 0.000 1.240 63 N CA 0.559 53.617 53.050 0.013 0.000 0.951 63 N CB -0.760 37.739 38.487 0.018 0.000 1.281 63 N HN -0.562 7.825 8.380 0.011 0.000 0.507 64 K N -1.828 118.578 120.400 0.010 0.000 2.387 64 K HA 0.349 5.038 4.320 0.009 -0.364 0.198 64 K C -0.107 176.498 176.600 0.008 0.000 1.022 64 K CA 0.048 56.340 56.287 0.008 0.000 1.128 64 K CB 0.194 32.698 32.500 0.007 0.000 0.853 64 K HN -0.448 7.693 8.250 0.009 0.115 0.523 65 G N -1.352 107.453 108.800 0.008 0.000 4.887 65 G HA2 0.118 4.083 3.960 0.008 0.000 0.220 65 G HA3 0.118 4.082 3.960 0.007 0.000 0.220 65 G C -2.583 172.322 174.900 0.008 0.000 0.775 65 G CA 0.290 45.395 45.100 0.008 0.000 1.041 65 G HN -0.542 7.672 8.290 0.009 0.081 0.627 66 I N -5.029 115.547 120.570 0.009 0.000 2.722 66 I HA 0.824 5.129 4.170 0.008 -0.130 0.295 66 I C -2.724 173.400 176.117 0.011 0.000 1.161 66 I CA -2.123 59.182 61.300 0.009 0.000 1.032 66 I CB 3.801 41.805 38.000 0.007 0.000 1.244 66 I HN -0.798 7.418 8.210 0.011 0.000 0.421 67 V N 2.824 122.744 119.914 0.010 0.000 2.448 67 V HA 0.370 4.500 4.120 0.017 0.000 0.295 67 V C -2.224 173.873 176.094 0.006 0.000 1.025 67 V CA -2.818 59.490 62.300 0.012 0.000 0.859 67 V CB 3.777 35.609 31.823 0.014 0.000 0.988 67 V HN -0.028 8.167 8.190 0.008 0.000 0.431 68 R N 9.416 129.918 120.500 0.003 0.000 2.202 68 R HA 0.149 4.542 4.340 -0.006 -0.057 0.334 68 R C -0.887 175.403 176.300 -0.015 0.000 1.036 68 R CA -0.542 55.554 56.100 -0.007 0.000 0.878 68 R CB 0.380 30.673 30.300 -0.012 0.000 1.067 68 R HN -0.082 8.193 8.270 0.008 0.000 0.457 69 I N 0.682 121.244 120.570 -0.014 0.000 3.108 69 I HA 0.587 4.740 4.170 -0.028 0.000 0.312 69 I C -1.927 174.178 176.117 -0.020 0.000 1.095 69 I CA -2.217 59.072 61.300 -0.019 0.000 1.000 69 I CB 3.477 41.472 38.000 -0.007 0.000 1.229 69 I HN 0.421 8.626 8.210 -0.010 0.000 0.454 70 D N 0.213 120.599 120.400 -0.023 0.000 2.383 70 D HA 0.154 4.781 4.640 -0.021 0.000 0.248 70 D C 1.136 177.431 176.300 -0.010 0.000 1.170 70 D CA -0.207 53.781 54.000 -0.020 0.000 0.977 70 D CB 2.934 43.719 40.800 -0.024 0.000 1.120 70 D HN -0.347 8.007 8.370 -0.026 0.000 0.481 71 S N 1.497 117.193 115.700 -0.006 0.000 2.419 71 S HA -0.234 4.427 4.470 -0.000 -0.192 0.233 71 S C 1.768 176.370 174.600 0.004 0.000 1.016 71 S CA 3.649 61.849 58.200 -0.000 0.000 0.974 71 S CB -0.403 62.797 63.200 0.001 0.000 0.786 71 S HN 0.347 8.652 8.310 -0.009 0.000 0.492 72 V N 2.723 122.639 119.914 0.003 0.000 2.307 72 V HA -0.376 3.753 4.120 0.015 0.000 0.245 72 V C 1.713 177.813 176.094 0.009 0.000 1.045 72 V CA 4.355 66.660 62.300 0.009 0.000 1.024 72 V CB -0.386 31.441 31.823 0.006 0.000 0.651 72 V HN -0.962 7.385 8.190 -0.001 -0.158 0.449 73 M N -0.463 119.139 119.600 0.003 0.000 2.117 73 M HA -0.411 4.074 4.480 0.008 0.000 0.262 73 M C 1.409 177.713 176.300 0.008 0.000 1.065 73 M CA 2.785 58.088 55.300 0.005 0.000 1.114 73 M CB -0.444 32.156 32.600 0.000 0.000 1.361 73 M HN -0.663 7.626 8.290 -0.002 0.000 0.408 74 R N -1.391 119.113 120.500 0.006 0.000 2.081 74 R HA -0.426 3.918 4.340 0.007 0.000 0.235 74 R C 1.976 178.282 176.300 0.010 0.000 1.131 74 R CA 3.580 59.684 56.100 0.007 0.000 0.960 74 R CB -0.325 29.977 30.300 0.004 0.000 0.856 74 R HN -0.407 7.865 8.270 0.003 0.000 0.436 75 N N -2.105 116.603 118.700 0.012 0.000 2.244 75 N HA -0.188 4.560 4.740 0.014 0.000 0.183 75 N C 1.491 177.013 175.510 0.019 0.000 1.016 75 N CA 2.298 55.357 53.050 0.016 0.000 0.866 75 N CB -0.296 38.202 38.487 0.019 0.000 0.980 75 N HN 0.202 8.383 8.380 0.011 0.205 0.430 76 N N -1.630 117.082 118.700 0.020 0.000 2.149 76 N HA -0.287 4.471 4.740 0.030 0.000 0.188 76 N C 0.807 176.329 175.510 0.020 0.000 1.019 76 N CA 2.888 55.952 53.050 0.023 0.000 0.857 76 N CB 0.075 38.575 38.487 0.021 0.000 0.997 76 N HN 0.133 8.303 8.380 0.017 0.220 0.426 77 C N -6.437 112.872 119.300 0.016 0.000 2.525 77 C HA 0.126 4.595 4.460 0.015 0.000 0.291 77 C C 0.723 175.720 174.990 0.012 0.000 1.351 77 C CA -0.121 58.906 59.018 0.014 0.000 1.771 77 C CB 2.458 30.206 27.740 0.012 0.000 2.177 77 C HN -0.785 7.454 8.230 0.014 0.000 0.510 78 G N 1.781 110.588 108.800 0.011 0.000 2.186 78 G HA2 -0.324 3.642 3.960 0.010 0.000 0.130 78 G HA3 -0.324 3.642 3.960 0.010 0.000 0.130 78 G C -1.625 173.279 174.900 0.008 0.000 1.031 78 G CA -0.082 45.024 45.100 0.010 0.000 0.697 78 G HN 0.031 8.328 8.290 0.012 0.000 0.494 79 A N -2.411 120.413 122.820 0.008 0.000 2.269 79 A HA 0.461 4.844 4.320 0.006 -0.059 0.327 79 A C -1.751 175.836 177.584 0.005 0.000 1.112 79 A CA -1.480 50.560 52.037 0.006 0.000 0.865 79 A CB 2.650 21.654 19.000 0.006 0.000 1.227 79 A HN -0.773 7.382 8.150 0.008 0.000 0.498 80 S N -1.904 113.799 115.700 0.005 0.000 2.704 80 S HA 0.308 4.780 4.470 0.004 0.000 0.305 80 S C -0.551 174.051 174.600 0.003 0.000 1.107 80 S CA -2.037 56.166 58.200 0.004 0.000 0.993 80 S CB 2.036 65.238 63.200 0.003 0.000 1.110 80 S HN 0.640 9.505 8.310 0.005 -0.553 0.534 81 I N 1.212 121.784 120.570 0.002 0.000 2.845 81 I HA -0.634 3.645 4.170 0.002 -0.108 0.296 81 I C 1.527 177.645 176.117 0.002 0.000 1.216 81 I CA 1.696 62.997 61.300 0.002 0.000 1.438 81 I CB -0.389 37.612 38.000 0.001 0.000 1.342 81 I HN 0.184 8.396 8.210 0.002 0.000 0.577 82 G N 6.344 115.146 108.800 0.003 0.000 2.184 82 G HA2 -0.515 3.446 3.960 0.003 0.000 0.264 82 G HA3 -0.515 3.446 3.960 0.003 0.000 0.264 82 G C -0.133 174.769 174.900 0.003 0.000 0.975 82 G CA -0.023 45.079 45.100 0.003 0.000 0.642 82 G HN 1.115 9.282 8.290 0.002 0.125 0.536 83 D N 1.889 122.291 120.400 0.004 0.000 2.111 83 D HA -0.054 4.588 4.640 0.004 0.000 0.247 83 D C -0.885 175.417 176.300 0.004 0.000 1.266 83 D CA 0.754 54.757 54.000 0.004 0.000 0.959 83 D CB 0.634 41.437 40.800 0.004 0.000 1.258 83 D HN -0.323 7.973 8.370 0.004 0.076 0.534 84 K N -4.077 116.325 120.400 0.005 0.000 2.604 84 K HA 0.566 5.107 4.320 0.005 -0.218 0.247 84 K C -1.205 175.398 176.600 0.006 0.000 0.956 84 K CA -1.329 54.961 56.287 0.005 0.000 0.896 84 K CB 0.911 33.414 32.500 0.005 0.000 1.131 84 K HN -0.100 8.153 8.250 0.005 0.000 0.440 85 V N -2.302 117.616 119.914 0.006 0.000 2.919 85 V HA 0.401 4.525 4.120 0.007 0.000 0.316 85 V C -2.355 173.743 176.094 0.008 0.000 1.077 85 V CA -2.936 59.368 62.300 0.007 0.000 0.977 85 V CB 4.087 35.915 31.823 0.008 0.000 1.039 85 V HN 0.524 8.718 8.190 0.006 0.000 0.441 86 K N 3.801 124.205 120.400 0.008 0.000 2.293 86 K HA 0.657 5.224 4.320 0.007 -0.242 0.267 86 K C -0.688 175.918 176.600 0.009 0.000 1.010 86 K CA -1.684 54.608 56.287 0.008 0.000 0.875 86 K CB 1.866 34.370 32.500 0.007 0.000 1.106 86 K HN -0.121 8.016 8.250 0.008 0.118 0.450 87 V N 8.072 127.992 119.914 0.010 0.000 2.370 87 V HA 0.514 4.841 4.120 0.012 -0.201 0.283 87 V C -1.098 175.002 176.094 0.010 0.000 1.023 87 V CA -0.682 61.625 62.300 0.011 0.000 0.857 87 V CB 1.406 33.237 31.823 0.014 0.000 0.985 87 V HN 0.375 8.571 8.190 0.009 0.000 0.443 88 R N 6.655 127.161 120.500 0.009 0.000 2.589 88 R HA 0.609 5.095 4.340 0.007 -0.142 0.293 88 R C -1.285 175.019 176.300 0.007 0.000 0.963 88 R CA -1.973 54.132 56.100 0.007 0.000 0.905 88 R CB 3.069 33.373 30.300 0.006 0.000 1.144 88 R HN 1.062 9.234 8.270 0.010 0.104 0.459 89 K N 4.630 125.033 120.400 0.005 0.000 2.326 89 K HA 0.018 4.342 4.320 0.005 0.000 0.275 89 K C -1.082 175.520 176.600 0.003 0.000 1.018 89 K CA 1.435 57.724 56.287 0.004 0.000 0.962 89 K CB 1.043 33.544 32.500 0.001 0.000 0.953 89 K HN -0.049 8.204 8.250 0.005 0.000 0.475 90 V N 0.902 120.817 119.914 0.002 0.000 3.076 90 V HA 0.424 4.545 4.120 0.001 0.000 0.311 90 V C -2.789 173.305 176.094 -0.001 0.000 1.461 90 V CA -3.283 59.018 62.300 0.001 0.000 1.029 90 V CB 3.207 35.032 31.823 0.004 0.000 1.061 90 V HN 1.143 9.231 8.190 0.003 0.104 0.474 91 R N -1.851 118.649 120.500 -0.001 0.000 2.888 91 R HA 0.569 4.906 4.340 -0.005 0.000 0.264 91 R C -1.893 174.406 176.300 -0.002 0.000 1.045 91 R CA -1.109 54.989 56.100 -0.003 0.000 0.962 91 R CB 2.884 33.181 30.300 -0.005 0.000 1.210 91 R HN -0.055 8.215 8.270 -0.000 0.000 0.479 92 T N -1.650 112.901 114.554 -0.004 0.000 2.945 92 T HA 0.679 5.336 4.350 -0.001 -0.308 0.286 92 T C -1.014 173.684 174.700 -0.004 0.000 1.025 92 T CA -1.821 60.277 62.100 -0.003 0.000 1.039 92 T CB 2.284 71.150 68.868 -0.003 0.000 1.068 92 T HN -0.035 8.201 8.240 -0.006 0.000 0.497 93 E N -0.465 119.732 120.200 -0.004 0.000 2.454 93 E HA 0.279 4.625 4.350 -0.006 0.000 0.279 93 E C -1.762 174.834 176.600 -0.005 0.000 1.029 93 E CA -1.640 54.758 56.400 -0.005 0.000 0.831 93 E CB 2.427 32.125 29.700 -0.003 0.000 1.405 93 E HN 0.123 8.481 8.360 -0.003 0.000 0.463 94 I N 0.505 121.072 120.570 -0.006 0.000 2.294 94 I HA 0.292 4.702 4.170 -0.009 -0.245 0.295 94 I C -0.024 176.089 176.117 -0.005 0.000 1.098 94 I CA -2.440 58.856 61.300 -0.007 0.000 1.277 94 I CB -1.873 36.122 38.000 -0.008 0.000 1.434 94 I HN 0.364 8.571 8.210 -0.006 0.000 0.498 95 A N 7.986 130.802 122.820 -0.005 0.000 2.567 95 A HA -0.148 4.172 4.320 -0.001 0.000 0.240 95 A C -0.552 177.031 177.584 -0.002 0.000 1.053 95 A CA 0.896 52.932 52.037 -0.003 0.000 0.755 95 A CB 0.631 19.630 19.000 -0.002 0.000 0.978 95 A HN -0.208 7.938 8.150 -0.007 0.000 0.507 96 K N 0.330 120.729 120.400 -0.000 0.000 2.308 96 K HA -0.092 4.227 4.320 -0.001 0.000 0.197 96 K C -0.194 176.408 176.600 0.003 0.000 1.049 96 K CA 1.204 57.491 56.287 0.000 0.000 0.991 96 K CB 0.775 33.275 32.500 0.001 0.000 0.836 96 K HN 0.301 8.552 8.250 0.001 0.000 0.500 97 K N 0.256 120.660 120.400 0.005 0.000 2.619 97 K HA 0.480 4.921 4.320 0.010 -0.115 0.251 97 K C -3.017 173.590 176.600 0.012 0.000 0.987 97 K CA -0.469 55.824 56.287 0.009 0.000 0.844 97 K CB 3.416 35.921 32.500 0.010 0.000 1.237 97 K HN -0.677 7.576 8.250 0.005 0.000 0.447 98 V N 6.823 126.747 119.914 0.016 0.000 2.709 98 V HA 0.490 4.739 4.120 0.019 -0.117 0.308 98 V C -2.581 173.531 176.094 0.030 0.000 1.062 98 V CA -2.887 59.425 62.300 0.020 0.000 0.901 98 V CB 4.045 35.878 31.823 0.017 0.000 1.003 98 V HN 1.088 9.176 8.190 0.016 0.111 0.425 99 T N 8.899 123.473 114.554 0.034 0.000 2.895 99 T HA 0.631 5.258 4.350 0.046 -0.249 0.283 99 T C -0.579 174.154 174.700 0.055 0.000 1.014 99 T CA -1.015 61.110 62.100 0.042 0.000 1.037 99 T CB 1.095 69.983 68.868 0.033 0.000 1.006 99 T HN 0.175 8.323 8.240 0.029 0.109 0.468 100 L N -2.308 118.959 121.223 0.073 0.000 2.491 100 L HA 0.716 5.206 4.340 0.083 -0.100 0.254 100 L C -2.675 174.247 176.870 0.087 0.000 1.048 100 L CA -1.701 53.198 54.840 0.098 0.000 0.855 100 L CB 4.199 46.351 42.059 0.155 0.000 1.466 100 L HN 0.757 9.030 8.230 0.072 0.000 0.409 101 A N -2.771 120.093 122.820 0.073 0.000 2.855 101 A HA 0.597 4.922 4.320 0.008 0.000 0.313 101 A C -2.595 174.939 177.584 -0.083 0.000 1.173 101 A CA -1.981 50.060 52.037 0.007 0.000 0.753 101 A CB 0.634 19.635 19.000 0.002 0.000 1.200 101 A HN 0.367 8.458 8.150 0.094 0.115 0.442 102 P HA -0.111 3.869 4.420 -0.928 -0.118 0.267 102 P C -1.240 175.831 177.300 -0.381 0.000 1.209 102 P CA -0.018 62.699 63.100 -0.639 0.000 0.763 102 P CB -0.113 31.075 31.700 -0.853 0.000 0.816 103 I N 6.598 126.964 120.570 -0.340 0.000 2.278 103 I HA -0.002 4.085 4.170 -0.139 0.000 0.296 103 I C -1.265 174.750 176.117 -0.170 0.000 1.121 103 I CA 0.330 61.520 61.300 -0.182 0.000 1.267 103 I CB -1.372 36.557 38.000 -0.119 0.000 1.447 103 I HN 0.543 8.397 8.210 -0.402 0.115 0.509 104 I N 0.011 120.496 120.570 -0.142 0.000 3.486 104 I HA 0.426 4.547 4.170 -0.081 0.000 0.316 104 I C -2.187 173.890 176.117 -0.068 0.000 1.230 104 I CA -2.498 58.742 61.300 -0.099 0.000 0.948 104 I CB 2.720 40.651 38.000 -0.114 0.000 1.340 104 I HN -0.595 7.535 8.210 -0.134 0.000 0.474 105 R N -0.110 120.359 120.500 -0.051 0.000 2.532 105 R HA 0.290 4.606 4.340 -0.040 0.000 0.272 105 R C 1.500 177.774 176.300 -0.043 0.000 1.032 105 R CA -1.661 54.413 56.100 -0.042 0.000 1.089 105 R CB 1.160 31.439 30.300 -0.035 0.000 1.098 105 R HN 0.191 8.433 8.270 -0.047 0.000 0.526 106 K N 0.779 121.156 120.400 -0.040 0.000 2.281 106 K HA -0.346 3.952 4.320 -0.037 0.000 0.203 106 K C -0.792 175.776 176.600 -0.052 0.000 1.046 106 K CA 2.784 59.047 56.287 -0.040 0.000 0.938 106 K CB -0.026 32.453 32.500 -0.035 0.000 0.737 106 K HN 0.555 8.783 8.250 -0.036 0.000 0.458 107 D N -7.990 112.378 120.400 -0.054 0.000 2.501 107 D HA 0.089 4.674 4.640 -0.092 0.000 0.226 107 D C -0.143 176.117 176.300 -0.068 0.000 1.198 107 D CA -0.682 53.276 54.000 -0.071 0.000 0.830 107 D CB -0.968 39.796 40.800 -0.060 0.000 1.014 107 D HN -0.391 7.902 8.370 -0.046 0.050 0.496 108 Q N 0.685 120.454 119.800 -0.050 0.000 2.050 108 Q HA -0.043 4.280 4.340 -0.027 0.000 0.200 108 Q C 1.041 177.035 176.000 -0.009 0.000 0.988 108 Q CA 2.054 57.840 55.803 -0.028 0.000 0.845 108 Q CB 0.950 29.674 28.738 -0.022 0.000 0.917 108 Q HN -0.004 8.067 8.270 -0.047 0.170 0.481 109 R N -2.633 117.884 120.500 0.028 0.000 2.394 109 R HA 0.113 4.543 4.340 0.151 0.000 0.220 109 R C 0.749 177.156 176.300 0.179 0.000 0.887 109 R CA 0.190 56.371 56.100 0.135 0.000 1.034 109 R CB 1.682 32.097 30.300 0.191 0.000 1.179 109 R HN -0.003 8.273 8.270 0.009 0.000 0.561 110 L N -3.440 117.832 121.223 0.081 0.000 3.001 110 L HA 0.151 4.620 4.340 0.215 0.000 0.234 110 L C -0.626 176.253 176.870 0.015 0.000 1.321 110 L CA 0.138 55.042 54.840 0.106 0.000 1.138 110 L CB -0.579 41.512 42.059 0.054 0.000 1.503 110 L HN -0.489 7.756 8.230 0.026 0.000 0.487 111 K N -2.019 118.299 120.400 -0.137 0.000 3.109 111 K HA 0.084 4.318 4.320 -0.144 0.000 0.214 111 K C -1.218 175.097 176.600 -0.475 0.000 1.196 111 K CA -0.003 56.121 56.287 -0.272 0.000 1.115 111 K CB -0.305 32.003 32.500 -0.320 0.000 1.103 111 K HN -0.717 7.330 8.250 -0.186 0.091 0.467 112 F N 0.024 119.913 119.950 -0.102 0.000 2.539 112 F HA 0.218 4.682 4.527 -0.105 0.000 0.277 112 F C 0.496 176.257 175.800 -0.066 0.000 0.925 112 F CA 1.825 59.756 58.000 -0.115 0.000 1.193 112 F CB 0.985 39.853 39.000 -0.219 0.000 1.128 112 F HN 0.136 8.440 8.300 0.115 0.065 0.740 113 G N -1.110 107.789 108.800 0.166 0.000 2.814 113 G HA2 -0.305 3.702 3.960 0.077 0.000 0.677 113 G HA3 -0.305 3.692 3.960 0.061 0.000 0.677 113 G C -1.686 173.269 174.900 0.091 0.000 1.429 113 G CA -0.709 44.445 45.100 0.090 0.000 0.868 113 G HN -0.593 7.819 8.290 0.204 0.000 0.553 114 E N -1.578 118.660 120.200 0.064 0.000 2.912 114 E HA -0.463 3.915 4.350 0.047 0.000 0.194 114 E C 0.710 177.350 176.600 0.065 0.000 1.990 114 E CA 0.851 57.285 56.400 0.057 0.000 0.758 114 E CB -0.638 29.094 29.700 0.054 0.000 1.013 114 E HN 0.197 8.589 8.360 0.053 0.000 0.334 115 G N 1.549 110.385 108.800 0.060 0.000 2.179 115 G HA2 -0.429 3.564 3.960 0.056 0.000 0.260 115 G HA3 -0.429 3.569 3.960 0.064 0.000 0.260 115 G C 0.650 175.603 174.900 0.088 0.000 0.977 115 G CA -0.228 44.911 45.100 0.065 0.000 0.641 115 G HN 0.489 8.811 8.290 0.054 0.000 0.533 116 I N 0.827 121.448 120.570 0.084 0.000 2.286 116 I HA -0.376 3.815 4.170 0.035 0.000 0.248 116 I C 0.586 176.782 176.117 0.131 0.000 1.115 116 I CA 2.268 63.623 61.300 0.091 0.000 1.392 116 I CB -0.241 37.820 38.000 0.102 0.000 1.065 116 I HN 0.090 8.273 8.210 0.080 0.075 0.418 117 E N -1.371 118.888 120.200 0.098 0.000 2.077 117 E HA -0.321 4.088 4.350 0.099 0.000 0.193 117 E C 2.125 178.772 176.600 0.078 0.000 0.989 117 E CA 3.365 59.817 56.400 0.087 0.000 0.800 117 E CB -0.688 29.049 29.700 0.062 0.000 0.746 117 E HN 0.274 8.677 8.360 0.082 0.006 0.452 118 E N -0.210 120.031 120.200 0.069 0.000 2.152 118 E HA -0.257 4.103 4.350 0.017 0.000 0.192 118 E C 1.655 178.273 176.600 0.031 0.000 0.983 118 E CA 2.665 59.087 56.400 0.037 0.000 0.818 118 E CB -0.409 29.309 29.700 0.031 0.000 0.758 118 E HN 0.219 8.536 8.360 0.072 0.086 0.467 119 Y N 1.037 121.297 120.300 -0.067 0.000 2.207 119 Y HA -0.426 4.047 4.550 -0.129 0.000 0.287 119 Y C 1.702 177.546 175.900 -0.094 0.000 1.156 119 Y CA 3.786 61.815 58.100 -0.118 0.000 1.182 119 Y CB 0.041 38.384 38.460 -0.195 0.000 0.979 119 Y HN 0.308 8.478 8.280 0.192 0.225 0.521 120 V N -1.016 118.974 119.914 0.127 0.000 2.295 120 V HA -0.535 3.604 4.120 0.033 0.000 0.246 120 V C 2.161 178.208 176.094 -0.078 0.000 1.049 120 V CA 4.124 66.445 62.300 0.036 0.000 1.024 120 V CB -1.084 30.801 31.823 0.103 0.000 0.648 120 V HN -0.279 8.017 8.190 0.188 0.007 0.447 121 Q N -1.003 118.764 119.800 -0.054 0.000 2.084 121 Q HA -0.352 3.948 4.340 -0.067 0.000 0.202 121 Q C 2.539 178.461 176.000 -0.130 0.000 0.978 121 Q CA 3.606 59.364 55.803 -0.075 0.000 0.844 121 Q CB -0.234 28.478 28.738 -0.043 0.000 0.898 121 Q HN -0.650 7.539 8.270 -0.013 0.073 0.426 122 R N -0.870 119.519 120.500 -0.186 0.000 2.091 122 R HA -0.394 3.842 4.340 -0.175 0.000 0.238 122 R C 1.266 177.399 176.300 -0.279 0.000 1.136 122 R CA 2.859 58.812 56.100 -0.245 0.000 0.959 122 R CB -0.040 30.045 30.300 -0.358 0.000 0.856 122 R HN 0.424 8.387 8.270 -0.173 0.203 0.437 123 A N -3.460 119.152 122.820 -0.347 0.000 1.935 123 A HA -0.038 4.114 4.320 -0.279 0.000 0.214 123 A C 1.951 179.409 177.584 -0.210 0.000 1.178 123 A CA 2.332 54.191 52.037 -0.297 0.000 0.640 123 A CB 0.477 19.273 19.000 -0.340 0.000 0.825 123 A HN -0.327 7.588 8.150 -0.391 0.000 0.447 124 L N -4.468 116.641 121.223 -0.190 0.000 2.567 124 L HA 0.029 4.273 4.340 -0.159 0.000 0.225 124 L C 0.110 176.916 176.870 -0.107 0.000 1.119 124 L CA -0.163 54.587 54.840 -0.151 0.000 0.871 124 L CB 0.069 42.042 42.059 -0.144 0.000 1.036 124 L HN -0.036 7.968 8.230 -0.195 0.110 0.459 125 I N -1.400 119.106 120.570 -0.106 0.000 3.392 125 I HA -0.361 3.770 4.170 -0.065 0.000 0.286 125 I C 0.721 176.800 176.117 -0.063 0.000 1.286 125 I CA 1.301 62.554 61.300 -0.078 0.000 1.359 125 I CB 1.049 38.999 38.000 -0.084 0.000 1.335 125 I HN -0.228 7.772 8.210 -0.129 0.132 0.602 126 R N -0.692 119.780 120.500 -0.047 0.000 3.118 126 R HA -0.515 3.913 4.340 -0.029 -0.105 0.238 126 R C -1.917 174.361 176.300 -0.036 0.000 0.884 126 R CA 1.248 57.326 56.100 -0.037 0.000 0.601 126 R CB -2.058 28.220 30.300 -0.036 0.000 1.009 126 R HN 0.374 8.546 8.270 -0.044 0.072 0.478 127 R N -3.396 117.082 120.500 -0.037 0.000 2.771 127 R HA 0.504 4.827 4.340 -0.028 0.000 0.274 127 R C -2.216 174.071 176.300 -0.022 0.000 0.987 127 R CA -3.661 52.419 56.100 -0.033 0.000 0.908 127 R CB 3.234 33.504 30.300 -0.051 0.000 1.213 127 R HN -0.340 8.000 8.270 -0.037 -0.092 0.468 128 P HA 0.615 5.232 4.420 -0.004 -0.200 0.271 128 P C -1.246 176.051 177.300 -0.006 0.000 1.220 128 P CA -0.274 62.822 63.100 -0.005 0.000 0.768 128 P CB 0.619 32.321 31.700 0.002 0.000 0.848 129 M N 2.730 122.329 119.600 -0.002 0.000 2.530 129 M HA 0.384 4.866 4.480 0.002 0.000 0.307 129 M C -1.736 174.569 176.300 0.008 0.000 1.161 129 M CA -1.894 53.407 55.300 0.002 0.000 0.903 129 M CB 4.508 37.108 32.600 0.000 0.000 1.711 129 M HN 0.661 8.926 8.290 -0.001 0.025 0.451 130 L N 1.595 122.826 121.223 0.013 0.000 2.541 130 L HA 0.419 4.766 4.340 0.012 0.000 0.266 130 L C -2.459 174.423 176.870 0.019 0.000 0.966 130 L CA -0.895 53.954 54.840 0.015 0.000 0.871 130 L CB 3.710 45.777 42.059 0.014 0.000 1.232 130 L HN 0.148 8.581 8.230 0.016 -0.194 0.408 131 E N 6.346 126.557 120.200 0.018 0.000 2.568 131 E HA -0.287 4.079 4.350 0.026 0.000 0.262 131 E C -0.434 176.180 176.600 0.022 0.000 0.961 131 E CA 1.877 58.290 56.400 0.022 0.000 0.945 131 E CB -0.204 29.506 29.700 0.018 0.000 0.924 131 E HN 0.309 8.678 8.360 0.016 0.000 0.467 132 Q N -2.064 117.752 119.800 0.027 0.000 2.342 132 Q HA -0.495 3.939 4.340 0.026 -0.078 0.196 132 Q C -0.771 175.246 176.000 0.029 0.000 0.629 132 Q CA 2.206 58.024 55.803 0.026 0.000 1.365 132 Q CB -1.838 26.911 28.738 0.019 0.000 1.406 132 Q HN 0.622 8.829 8.270 0.030 0.082 0.840 133 D N -1.377 119.043 120.400 0.032 0.000 2.314 133 D HA -0.124 4.534 4.640 0.029 0.000 0.252 133 D C -0.764 175.565 176.300 0.049 0.000 1.295 133 D CA -0.220 53.801 54.000 0.034 0.000 0.995 133 D CB 1.103 41.921 40.800 0.030 0.000 1.125 133 D HN -0.196 8.106 8.370 0.032 0.088 0.537 134 N N -3.188 115.544 118.700 0.053 0.000 2.494 134 N HA 0.913 5.943 4.740 0.099 -0.230 0.270 134 N C -1.659 173.902 175.510 0.084 0.000 1.285 134 N CA -0.904 52.193 53.050 0.077 0.000 0.812 134 N CB 4.955 43.477 38.487 0.059 0.000 1.557 134 N HN -0.163 8.243 8.380 0.043 0.000 0.487 135 I N -4.454 116.196 120.570 0.133 0.000 3.279 135 I HA 0.414 4.618 4.170 0.057 0.000 0.315 135 I C -1.597 174.614 176.117 0.157 0.000 1.187 135 I CA -2.080 59.283 61.300 0.106 0.000 0.953 135 I CB 3.122 41.155 38.000 0.055 0.000 1.279 135 I HN 0.383 8.703 8.210 0.184 0.000 0.465 136 S N 0.564 116.327 115.700 0.105 0.000 2.607 136 S HA 0.202 4.761 4.470 0.149 0.000 0.303 136 S C -0.915 173.770 174.600 0.142 0.000 1.086 136 S CA -1.061 57.212 58.200 0.123 0.000 0.995 136 S CB 1.125 64.363 63.200 0.063 0.000 1.084 136 S HN 0.120 8.458 8.310 0.047 0.000 0.507 137 V N 3.032 123.046 119.914 0.167 0.000 2.667 137 V HA 0.429 4.644 4.120 0.157 0.000 0.308 137 V C -1.650 174.504 176.094 0.100 0.000 1.048 137 V CA -3.705 58.700 62.300 0.174 0.000 0.928 137 V CB 1.053 33.031 31.823 0.258 0.000 1.004 137 V HN 0.365 8.643 8.190 0.147 0.000 0.444 138 P HA -0.140 4.304 4.420 0.040 0.000 0.238 138 P C -0.142 177.192 177.300 0.056 0.000 1.434 138 P CA 0.197 63.330 63.100 0.055 0.000 1.292 138 P CB -1.669 30.062 31.700 0.052 0.000 1.804 139 G N 2.727 111.557 108.800 0.050 0.000 2.357 139 G HA2 -0.338 3.646 3.960 0.040 0.000 0.282 139 G HA3 -0.338 3.642 3.960 0.033 0.000 0.282 139 G C -1.168 173.759 174.900 0.045 0.000 0.910 139 G CA 0.755 45.880 45.100 0.042 0.000 1.267 139 G HN 0.243 8.541 8.290 0.049 0.021 0.476 140 L N -2.427 118.830 121.223 0.056 0.000 2.341 140 L HA 0.498 4.864 4.340 0.044 0.000 0.267 140 L C -1.871 175.023 176.870 0.039 0.000 1.009 140 L CA -0.894 53.977 54.840 0.052 0.000 0.819 140 L CB 2.206 44.310 42.059 0.075 0.000 1.323 140 L HN -0.774 7.494 8.230 0.064 0.000 0.425 141 T N -0.347 114.224 114.554 0.028 0.000 2.674 141 T HA 0.085 4.442 4.350 0.012 0.000 0.291 141 T C -2.026 172.679 174.700 0.009 0.000 1.878 141 T CA -0.618 61.491 62.100 0.015 0.000 0.947 141 T CB 1.470 70.346 68.868 0.014 0.000 2.053 141 T HN -0.129 8.128 8.240 0.028 0.000 0.450 142 L N -1.225 120.000 121.223 0.002 0.000 3.236 142 L HA 0.370 4.711 4.340 0.001 0.000 0.225 142 L C 0.386 177.255 176.870 -0.002 0.000 1.995 142 L CA -0.899 53.940 54.840 -0.001 0.000 2.089 142 L CB 1.387 43.442 42.059 -0.006 0.000 2.074 142 L HN -0.143 8.088 8.230 0.001 0.000 0.567 143 A N 1.093 123.910 122.820 -0.004 0.000 2.192 143 A HA -0.029 4.289 4.320 -0.003 0.000 0.285 143 A C 0.739 178.322 177.584 -0.003 0.000 1.515 143 A CA 0.428 52.463 52.037 -0.004 0.000 0.885 143 A CB -0.131 18.865 19.000 -0.006 0.000 1.274 143 A HN 0.078 8.224 8.150 -0.006 0.000 0.553 144 G N -1.721 107.077 108.800 -0.003 0.000 3.316 144 G HA2 0.011 3.970 3.960 -0.001 0.000 0.255 144 G HA3 0.011 3.969 3.960 -0.003 0.000 0.255 144 G C -1.183 173.714 174.900 -0.004 0.000 0.880 144 G CA -0.185 44.914 45.100 -0.003 0.000 1.956 144 G HN 0.314 8.602 8.290 -0.004 0.000 0.634 145 Q N 0.609 120.406 119.800 -0.005 0.000 2.180 145 Q HA 0.364 4.699 4.340 -0.009 0.000 0.241 145 Q C -1.250 174.746 176.000 -0.006 0.000 0.970 145 Q CA -0.721 55.077 55.803 -0.008 0.000 0.919 145 Q CB 1.615 30.346 28.738 -0.011 0.000 1.222 145 Q HN -0.201 7.998 8.270 -0.004 0.068 0.482 146 T N -1.184 113.364 114.554 -0.009 0.000 2.896 146 T HA 0.252 4.601 4.350 -0.003 0.000 0.297 146 T C -0.256 174.437 174.700 -0.012 0.000 1.108 146 T CA -1.148 60.948 62.100 -0.007 0.000 1.004 146 T CB 1.476 70.341 68.868 -0.005 0.000 1.159 146 T HN 0.226 8.458 8.240 -0.012 0.000 0.499 147 G N 5.647 114.442 108.800 -0.008 0.000 4.045 147 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.261 147 G HA3 -0.242 3.703 3.960 -0.024 0.000 0.261 147 G C -0.902 173.988 174.900 -0.016 0.000 1.772 147 G CA -0.066 45.026 45.100 -0.014 0.000 1.264 147 G HN 0.086 8.375 8.290 -0.001 0.000 0.609 148 L N -1.667 119.534 121.223 -0.037 0.000 3.829 148 L HA -0.377 4.126 4.340 -0.078 -0.209 0.440 148 L C -2.198 174.660 176.870 -0.019 0.000 1.192 148 L CA 0.262 55.078 54.840 -0.040 0.000 0.848 148 L CB -2.121 39.936 42.059 -0.004 0.000 1.744 148 L HN -0.151 8.052 8.230 -0.046 0.000 0.920 149 L N -10.337 110.855 121.223 -0.051 0.000 2.409 149 L HA 0.490 4.939 4.340 0.183 0.000 0.255 149 L C -1.508 175.334 176.870 -0.046 0.000 1.027 149 L CA -2.335 52.537 54.840 0.053 0.000 0.834 149 L CB 3.313 45.418 42.059 0.076 0.000 1.426 149 L HN -1.107 7.063 8.230 -0.090 0.006 0.411 150 F N -0.663 119.300 119.950 0.022 0.000 2.404 150 F HA 0.132 4.675 4.527 0.026 0.000 0.345 150 F C -0.787 175.023 175.800 0.018 0.000 1.110 150 F CA 0.145 58.159 58.000 0.023 0.000 1.130 150 F CB 1.437 40.452 39.000 0.026 0.000 1.129 150 F HN -0.163 8.502 8.300 0.609 0.000 0.500 151 K N 4.798 125.273 120.400 0.124 0.000 2.449 151 K HA 0.383 4.914 4.320 0.091 -0.156 0.257 151 K C -0.854 175.797 176.600 0.084 0.000 0.989 151 K CA -1.629 54.709 56.287 0.084 0.000 0.916 151 K CB 2.285 34.806 32.500 0.034 0.000 1.136 151 K HN -0.133 8.036 8.250 0.065 0.120 0.439 152 V N 6.939 126.904 119.914 0.085 0.000 2.614 152 V HA -0.220 4.059 4.120 0.079 -0.112 0.291 152 V C -1.234 174.888 176.094 0.046 0.000 1.049 152 V CA 1.405 63.746 62.300 0.068 0.000 1.038 152 V CB 0.529 32.387 31.823 0.059 0.000 0.980 152 V HN 0.056 8.298 8.190 0.086 0.000 0.481 153 V N 4.383 124.321 119.914 0.039 0.000 3.539 153 V HA 0.063 4.199 4.120 0.026 0.000 0.262 153 V C -1.004 175.104 176.094 0.024 0.000 1.381 153 V CA 0.067 62.384 62.300 0.028 0.000 1.060 153 V CB 1.407 33.245 31.823 0.026 0.000 0.842 153 V HN 0.035 8.252 8.190 0.044 0.000 0.445 154 K N -0.372 120.044 120.400 0.026 0.000 2.508 154 K HA 0.291 4.622 4.320 0.018 0.000 0.260 154 K C -2.366 174.246 176.600 0.020 0.000 0.949 154 K CA -1.191 55.109 56.287 0.021 0.000 0.834 154 K CB 2.944 35.455 32.500 0.019 0.000 1.365 154 K HN -0.860 7.409 8.250 0.031 0.000 0.437 155 T N -0.412 114.151 114.554 0.016 0.000 2.900 155 T HA 0.313 4.771 4.350 0.015 -0.099 0.303 155 T C -1.240 173.466 174.700 0.011 0.000 1.142 155 T CA -1.720 60.388 62.100 0.014 0.000 1.007 155 T CB 3.074 71.950 68.868 0.013 0.000 1.156 155 T HN 0.101 8.350 8.240 0.014 0.000 0.490 156 L N 0.782 122.011 121.223 0.009 0.000 2.249 156 L HA 0.318 4.662 4.340 0.008 0.000 0.207 156 L C -1.134 175.739 176.870 0.006 0.000 1.090 156 L CA 0.329 55.173 54.840 0.007 0.000 0.802 156 L CB -1.622 40.441 42.059 0.006 0.000 0.947 156 L HN 0.263 8.499 8.230 0.009 0.000 0.453 157 P HA -0.092 4.330 4.420 0.003 0.000 0.286 157 P C -0.208 177.094 177.300 0.004 0.000 1.278 157 P CA 0.090 63.192 63.100 0.004 0.000 0.785 157 P CB 0.496 32.198 31.700 0.003 0.000 1.269 158 S N 0.080 115.782 115.700 0.004 0.000 2.815 158 S HA -0.133 4.339 4.470 0.004 0.000 0.254 158 S C -0.580 174.023 174.600 0.005 0.000 1.197 158 S CA -0.820 57.382 58.200 0.004 0.000 1.216 158 S CB -1.255 61.947 63.200 0.003 0.000 0.871 158 S HN -0.114 8.391 8.310 0.003 -0.193 0.473 159 K N -3.592 116.812 120.400 0.006 0.000 3.193 159 K HA -0.364 4.107 4.320 0.009 -0.146 0.294 159 K C -1.389 175.215 176.600 0.007 0.000 1.185 159 K CA 1.057 57.348 56.287 0.007 0.000 0.866 159 K CB -1.572 30.932 32.500 0.007 0.000 1.227 159 K HN -0.616 7.529 8.250 0.006 0.109 0.467 160 V N -8.571 111.346 119.914 0.006 0.000 2.975 160 V HA 0.488 4.612 4.120 0.006 0.000 0.318 160 V C -1.708 174.390 176.094 0.005 0.000 1.077 160 V CA -4.332 57.971 62.300 0.005 0.000 1.000 160 V CB 0.064 31.890 31.823 0.004 0.000 1.066 160 V HN -0.554 7.583 8.190 0.005 0.056 0.452 161 P HA -0.041 4.528 4.420 0.007 -0.145 0.260 161 P C -1.060 176.242 177.300 0.003 0.000 1.185 161 P CA 0.450 63.554 63.100 0.006 0.000 0.763 161 P CB -0.787 30.917 31.700 0.008 0.000 0.776 162 V N -2.218 117.697 119.914 0.002 0.000 3.001 162 V HA 0.482 4.730 4.120 -0.002 -0.129 0.314 162 V C -2.066 174.025 176.094 -0.004 0.000 1.099 162 V CA -3.058 59.241 62.300 -0.001 0.000 0.989 162 V CB 4.290 36.112 31.823 -0.001 0.000 1.040 162 V HN -0.357 7.906 8.190 0.002 -0.072 0.434 163 E N 1.811 122.007 120.200 -0.007 0.000 2.151 163 E HA 0.498 4.953 4.350 -0.012 -0.113 0.275 163 E C -0.673 175.918 176.600 -0.015 0.000 0.936 163 E CA -2.478 53.916 56.400 -0.011 0.000 0.777 163 E CB 3.062 32.756 29.700 -0.011 0.000 1.108 163 E HN 0.738 8.982 8.360 -0.006 0.113 0.401 164 I N 5.482 126.039 120.570 -0.021 0.000 2.779 164 I HA -0.115 4.043 4.170 -0.019 0.000 0.285 164 I C -0.451 175.649 176.117 -0.027 0.000 1.134 164 I CA -0.562 60.723 61.300 -0.024 0.000 1.398 164 I CB -0.082 37.898 38.000 -0.033 0.000 1.404 164 I HN 0.789 8.914 8.210 -0.023 0.072 0.587 165 G N -0.253 108.531 108.800 -0.026 0.000 2.694 165 G HA2 0.379 4.319 3.960 -0.032 0.000 0.290 165 G HA3 0.379 4.325 3.960 -0.023 0.000 0.290 165 G C -0.115 174.767 174.900 -0.030 0.000 1.386 165 G CA -0.601 44.483 45.100 -0.028 0.000 0.872 165 G HN -0.089 8.187 8.290 -0.023 0.000 0.475 166 E N -0.436 119.745 120.200 -0.032 0.000 2.267 166 E HA -0.365 3.961 4.350 -0.040 0.000 0.197 166 E C -0.087 176.500 176.600 -0.022 0.000 0.998 166 E CA 2.532 58.913 56.400 -0.032 0.000 0.830 166 E CB -0.061 29.620 29.700 -0.032 0.000 0.751 166 E HN 0.401 8.742 8.360 -0.032 0.000 0.491 167 E N -3.693 116.497 120.200 -0.017 0.000 2.442 167 E HA -0.026 4.319 4.350 -0.010 0.000 0.195 167 E C 0.372 176.967 176.600 -0.009 0.000 1.030 167 E CA -0.265 56.128 56.400 -0.011 0.000 0.869 167 E CB -0.203 29.491 29.700 -0.010 0.000 0.857 167 E HN -0.112 8.187 8.360 -0.019 0.050 0.505 168 T N 3.132 117.679 114.554 -0.011 0.000 2.940 168 T HA -0.281 4.156 4.350 -0.005 -0.090 0.309 168 T C -1.018 173.680 174.700 -0.003 0.000 1.056 168 T CA 2.803 64.898 62.100 -0.008 0.000 1.137 168 T CB 0.636 69.496 68.868 -0.012 0.000 0.976 168 T HN -0.328 7.718 8.240 -0.016 0.184 0.547 169 K N 5.602 126.003 120.400 0.002 0.000 2.110 169 K HA 0.199 4.524 4.320 0.008 0.000 0.263 169 K C -1.353 175.254 176.600 0.013 0.000 0.975 169 K CA -0.586 55.706 56.287 0.008 0.000 0.895 169 K CB 1.946 34.452 32.500 0.009 0.000 1.060 169 K HN 0.865 8.955 8.250 0.002 0.162 0.448 170 I N 1.217 121.799 120.570 0.020 0.000 2.892 170 I HA 0.814 5.220 4.170 0.027 -0.220 0.306 170 I C -0.605 175.534 176.117 0.037 0.000 1.078 170 I CA -2.218 59.100 61.300 0.029 0.000 1.032 170 I CB 4.554 42.575 38.000 0.034 0.000 1.229 170 I HN 0.277 8.500 8.210 0.020 0.000 0.435 171 E N 2.261 122.487 120.200 0.043 0.000 2.256 171 E HA 0.363 4.737 4.350 0.041 0.000 0.268 171 E C -1.827 174.807 176.600 0.056 0.000 0.877 171 E CA -1.658 54.768 56.400 0.043 0.000 0.757 171 E CB 4.231 33.951 29.700 0.034 0.000 1.183 171 E HN 0.359 8.746 8.360 0.046 0.000 0.418 172 I N 2.690 123.293 120.570 0.056 0.000 2.433 172 I HA 0.449 4.799 4.170 0.074 -0.135 0.292 172 I C 0.064 176.206 176.117 0.042 0.000 1.001 172 I CA -2.885 58.453 61.300 0.063 0.000 1.119 172 I CB 0.762 38.808 38.000 0.076 0.000 1.289 172 I HN 0.512 8.752 8.210 0.050 0.000 0.438 173 R N 8.165 128.685 120.500 0.034 0.000 2.459 173 R HA 0.138 4.490 4.340 0.020 0.000 0.281 173 R C -0.292 176.015 176.300 0.012 0.000 1.050 173 R CA -0.777 55.335 56.100 0.020 0.000 1.055 173 R CB 0.810 31.119 30.300 0.014 0.000 1.045 173 R HN -0.303 7.990 8.270 0.038 0.000 0.495 174 E N 2.177 122.382 120.200 0.008 0.000 2.437 174 E HA 0.007 4.360 4.350 0.005 0.000 0.189 174 E C -0.832 175.765 176.600 -0.005 0.000 1.054 174 E CA 0.337 56.739 56.400 0.003 0.000 0.874 174 E CB -0.032 29.671 29.700 0.005 0.000 1.011 174 E HN 0.407 8.772 8.360 0.009 0.000 0.474 175 E N -0.832 119.364 120.200 -0.007 0.000 3.167 175 E HA 0.282 4.624 4.350 -0.013 0.000 0.212 175 E C -2.288 174.299 176.600 -0.021 0.000 1.143 175 E CA -2.775 53.617 56.400 -0.012 0.000 1.002 175 E CB 0.519 30.214 29.700 -0.008 0.000 1.315 175 E HN -0.206 8.063 8.360 -0.004 0.089 0.422 176 P HA -0.076 4.309 4.420 -0.057 0.000 0.330 176 P C -0.175 177.098 177.300 -0.045 0.000 1.377 176 P CA -0.476 62.595 63.100 -0.049 0.000 0.793 176 P CB 0.814 32.479 31.700 -0.058 0.000 1.813 177 A N -1.108 121.679 122.820 -0.055 0.000 2.900 177 A HA -0.049 4.248 4.320 -0.038 0.000 0.246 177 A C -1.128 176.436 177.584 -0.033 0.000 1.725 177 A CA -0.112 51.898 52.037 -0.044 0.000 1.400 177 A CB -1.613 17.356 19.000 -0.052 0.000 0.973 177 A HN 0.072 8.179 8.150 -0.070 0.000 0.635 178 S N -0.011 115.673 115.700 -0.028 0.000 2.448 178 S HA 0.041 4.498 4.470 -0.023 0.000 0.320 178 S C -0.222 174.367 174.600 -0.017 0.000 1.071 178 S CA -0.568 57.618 58.200 -0.022 0.000 1.113 178 S CB 0.476 63.663 63.200 -0.022 0.000 0.972 178 S HN -0.160 8.036 8.310 -0.028 0.096 0.465 179 E N 2.340 122.531 120.200 -0.016 0.000 3.170 179 E HA -0.321 4.022 4.350 -0.011 0.000 0.284 179 E C -1.727 174.866 176.600 -0.012 0.000 0.967 179 E CA 0.986 57.378 56.400 -0.012 0.000 0.919 179 E CB -0.229 29.465 29.700 -0.011 0.000 1.469 179 E HN 0.316 8.666 8.360 -0.017 0.000 0.444 180 V N -1.181 118.724 119.914 -0.014 0.000 2.333 180 V HA -0.014 4.100 4.120 -0.010 0.000 0.274 180 V C -0.523 175.564 176.094 -0.011 0.000 1.028 180 V CA 0.283 62.576 62.300 -0.013 0.000 0.851 180 V CB -0.090 31.724 31.823 -0.016 0.000 1.000 180 V HN -0.414 7.715 8.190 -0.016 0.051 0.456 181 L N 2.953 124.171 121.223 -0.009 0.000 3.524 181 L HA 0.427 4.762 4.340 -0.008 0.000 0.337 181 L C -0.303 176.564 176.870 -0.005 0.000 1.330 181 L CA -0.135 54.701 54.840 -0.007 0.000 0.966 181 L CB 0.917 42.972 42.059 -0.007 0.000 1.395 181 L HN 0.028 8.253 8.230 -0.008 0.000 0.616 182 E N -1.010 119.187 120.200 -0.005 0.000 2.476 182 E HA -0.350 3.999 4.350 -0.002 0.000 0.251 182 E C -0.048 176.550 176.600 -0.002 0.000 1.130 182 E CA 0.778 57.177 56.400 -0.003 0.000 0.736 182 E CB -1.427 28.272 29.700 -0.002 0.000 1.298 182 E HN 0.164 8.520 8.360 -0.005 0.000 0.400 183 E N -1.470 118.728 120.200 -0.003 0.000 2.204 183 E HA -0.189 4.159 4.350 -0.003 0.000 0.195 183 E C 0.673 177.272 176.600 -0.002 0.000 0.990 183 E CA 1.116 57.514 56.400 -0.003 0.000 0.821 183 E CB 0.086 29.784 29.700 -0.003 0.000 0.750 183 E HN 0.065 8.411 8.360 -0.004 0.012 0.477 184 G N 0.080 108.879 108.800 -0.002 0.000 2.716 184 G HA2 0.265 4.224 3.960 -0.001 0.000 0.251 184 G HA3 0.265 4.224 3.960 -0.001 0.000 0.251 184 G C 0.080 174.979 174.900 -0.000 0.000 1.224 184 G CA 0.823 45.922 45.100 -0.001 0.000 0.891 184 G HN 0.222 8.487 8.290 -0.002 0.024 0.561 185 G N 0.000 108.800 108.800 -0.000 0.000 5.446 185 G HA2 0.000 nan 3.960 nan 0.000 0.244 185 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 185 G CA 0.000 45.100 45.100 0.000 0.000 0.502 185 G HN 0.000 8.290 8.290 0.000 0.000 0.925