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 2ell_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMDM KRRIHLELRN RTPAAVRELV LDNCKSNDGK IEGLTAEFVN DATA SEQUENCE LEFLSLINVG LISVSNLPKL PKLKKLELSE NRIFGGLDML AEKLPNLTHL DATA SEQUENCE NLSGNKLKDI STLEPLKKLE CLKSLDLFNC EVTNLNDYRE SVFKLLPQLT DATA SEQUENCE YLDGYDREDQ EAPDSDAE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.973 3.960 0.022 0.000 0.244 1 G C 0.000 174.910 174.900 0.017 0.000 0.946 1 G CA 0.000 45.113 45.100 0.021 0.000 0.502 2 S N -0.105 115.604 115.700 0.015 0.000 2.362 2 S HA 0.060 4.538 4.470 0.013 0.000 0.221 2 S C 0.559 175.166 174.600 0.011 0.000 1.032 2 S CA 0.695 58.902 58.200 0.012 0.000 0.973 2 S CB 0.524 63.731 63.200 0.011 0.000 0.849 2 S HN -0.099 8.220 8.310 0.015 0.000 0.465 3 S N 2.310 118.016 115.700 0.010 0.000 2.409 3 S HA 0.050 4.524 4.470 0.007 0.000 0.308 3 S C -0.485 174.120 174.600 0.008 0.000 1.080 3 S CA -0.330 57.875 58.200 0.008 0.000 1.081 3 S CB 0.088 63.292 63.200 0.007 0.000 1.009 3 S HN -0.539 7.778 8.310 0.011 0.000 0.502 4 G N 3.174 111.978 108.800 0.007 0.000 2.109 4 G HA2 -0.183 3.781 3.960 0.007 0.000 0.249 4 G HA3 -0.183 3.780 3.960 0.005 0.000 0.249 4 G C -1.662 173.242 174.900 0.005 0.000 1.126 4 G CA 0.364 45.468 45.100 0.006 0.000 0.923 4 G HN 0.172 8.466 8.290 0.007 0.000 0.439 5 S N 2.955 118.658 115.700 0.006 0.000 2.478 5 S HA 0.156 4.629 4.470 0.004 0.000 0.312 5 S C -0.540 174.063 174.600 0.004 0.000 1.094 5 S CA -1.177 57.026 58.200 0.005 0.000 1.081 5 S CB 0.918 64.122 63.200 0.007 0.000 1.007 5 S HN -0.109 8.205 8.310 0.007 0.000 0.475 6 S N 5.243 120.944 115.700 0.002 0.000 2.730 6 S HA 0.222 4.856 4.470 0.001 -0.164 0.284 6 S C 0.689 175.290 174.600 0.001 0.000 1.153 6 S CA -0.814 57.387 58.200 0.001 0.000 0.995 6 S CB 1.669 64.869 63.200 0.000 0.000 1.058 6 S HN 0.087 8.399 8.310 0.002 0.000 0.552 7 G N -0.461 108.339 108.800 0.001 0.000 2.289 7 G HA2 -0.356 3.604 3.960 0.001 0.000 0.280 7 G HA3 -0.356 3.604 3.960 0.000 0.000 0.280 7 G C -1.594 173.306 174.900 0.001 0.000 1.089 7 G CA 0.298 45.398 45.100 0.001 0.000 0.939 7 G HN 0.292 8.582 8.290 0.000 0.000 0.499 8 M N -0.565 119.036 119.600 0.002 0.000 2.165 8 M HA 0.235 4.715 4.480 0.001 0.000 0.283 8 M C -1.663 174.641 176.300 0.005 0.000 0.978 8 M CA -1.099 54.203 55.300 0.003 0.000 0.948 8 M CB 2.550 35.153 32.600 0.006 0.000 1.599 8 M HN -0.615 7.677 8.290 0.002 0.000 0.450 9 D N 7.238 127.641 120.400 0.005 0.000 2.515 9 D HA -0.132 4.752 4.640 0.007 -0.240 0.232 9 D C 1.026 177.335 176.300 0.016 0.000 1.157 9 D CA 2.206 56.210 54.000 0.008 0.000 0.871 9 D CB 0.605 41.408 40.800 0.006 0.000 1.200 9 D HN 0.396 8.767 8.370 0.001 0.000 0.466 10 M N 4.651 124.262 119.600 0.018 0.000 2.399 10 M HA -0.527 3.966 4.480 0.021 0.000 0.263 10 M C 1.726 178.055 176.300 0.048 0.000 1.067 10 M CA 4.190 59.507 55.300 0.027 0.000 1.084 10 M CB 0.206 32.821 32.600 0.026 0.000 1.252 10 M HN -0.090 8.208 8.290 0.014 0.000 0.454 11 K N -1.791 118.640 120.400 0.051 0.000 2.052 11 K HA -0.501 3.872 4.320 0.087 0.000 0.215 11 K C 2.299 178.943 176.600 0.074 0.000 1.053 11 K CA 3.630 59.957 56.287 0.066 0.000 0.934 11 K CB -0.424 32.104 32.500 0.046 0.000 0.717 11 K HN -0.315 8.212 8.250 0.040 -0.253 0.450 12 R N -3.657 116.866 120.500 0.039 0.000 2.113 12 R HA -0.370 3.963 4.340 -0.012 0.000 0.244 12 R C 2.651 178.988 176.300 0.062 0.000 1.142 12 R CA 2.768 58.880 56.100 0.020 0.000 0.953 12 R CB -0.729 29.569 30.300 -0.004 0.000 0.860 12 R HN -0.111 8.178 8.270 0.026 -0.003 0.438 13 R N -0.776 119.761 120.500 0.062 0.000 2.056 13 R HA -0.160 4.220 4.340 0.067 0.000 0.227 13 R C 2.408 178.772 176.300 0.107 0.000 1.149 13 R CA 1.886 58.029 56.100 0.070 0.000 0.937 13 R CB -0.731 29.594 30.300 0.041 0.000 0.835 13 R HN -0.350 7.856 8.270 0.047 0.093 0.430 14 I N -0.951 119.687 120.570 0.113 0.000 2.227 14 I HA -0.663 3.596 4.170 0.149 0.000 0.250 14 I C 1.568 177.774 176.117 0.148 0.000 1.087 14 I CA 4.069 65.461 61.300 0.154 0.000 1.352 14 I CB -0.580 37.540 38.000 0.200 0.000 1.043 14 I HN 0.090 8.356 8.210 0.094 0.000 0.425 15 H N 0.226 119.324 119.070 0.047 0.000 2.293 15 H HA -0.341 4.227 4.556 0.020 0.000 0.300 15 H C 1.920 177.264 175.328 0.027 0.000 1.082 15 H CA 4.360 60.424 56.048 0.027 0.000 1.308 15 H CB 0.209 29.980 29.762 0.015 0.000 1.375 15 H HN -0.327 8.066 8.280 0.228 0.024 0.495 16 L N -3.126 118.246 121.223 0.247 0.000 2.129 16 L HA -0.337 4.140 4.340 0.228 0.000 0.212 16 L C 1.161 178.063 176.870 0.052 0.000 1.087 16 L CA 3.075 58.011 54.840 0.161 0.000 0.757 16 L CB -0.610 41.521 42.059 0.121 0.000 0.896 16 L HN 0.000 8.308 8.230 0.264 0.080 0.434 17 E N -3.106 117.122 120.200 0.047 0.000 2.033 17 E HA -0.152 4.217 4.350 0.032 0.000 0.189 17 E C 2.563 179.165 176.600 0.003 0.000 0.979 17 E CA 2.090 58.512 56.400 0.037 0.000 0.802 17 E CB 0.192 29.934 29.700 0.071 0.000 0.763 17 E HN -0.846 7.424 8.360 0.074 0.134 0.449 18 L N 0.578 121.784 121.223 -0.028 0.000 2.089 18 L HA -0.311 4.115 4.340 -0.033 -0.106 0.213 18 L C 2.635 179.432 176.870 -0.121 0.000 1.079 18 L CA 2.835 57.626 54.840 -0.083 0.000 0.758 18 L CB -0.742 41.228 42.059 -0.148 0.000 0.891 18 L HN 0.213 8.440 8.230 -0.006 0.000 0.433 19 R N -2.191 118.206 120.500 -0.171 0.000 2.228 19 R HA -0.465 3.767 4.340 -0.179 0.000 0.259 19 R C 2.074 178.336 176.300 -0.064 0.000 1.183 19 R CA 2.870 58.889 56.100 -0.135 0.000 1.002 19 R CB -0.492 29.759 30.300 -0.083 0.000 0.879 19 R HN -0.150 7.979 8.270 -0.201 0.019 0.467 20 N N -2.923 115.753 118.700 -0.040 0.000 2.109 20 N HA -0.094 4.638 4.740 -0.014 0.000 0.188 20 N C -0.027 175.471 175.510 -0.021 0.000 1.034 20 N CA 2.167 55.207 53.050 -0.017 0.000 0.846 20 N CB 0.827 39.315 38.487 0.000 0.000 1.010 20 N HN -0.011 8.173 8.380 -0.039 0.173 0.425 21 R N -3.777 116.708 120.500 -0.026 0.000 2.765 21 R HA 0.227 4.547 4.340 -0.033 0.000 0.277 21 R C -2.407 173.870 176.300 -0.038 0.000 1.028 21 R CA -0.857 55.227 56.100 -0.027 0.000 0.860 21 R CB 0.325 30.619 30.300 -0.010 0.000 1.270 21 R HN -0.206 7.972 8.270 -0.027 0.076 0.484 22 T N 2.210 116.737 114.554 -0.045 0.000 2.897 22 T HA -0.095 4.204 4.350 -0.085 0.000 0.304 22 T C 0.414 175.071 174.700 -0.072 0.000 1.051 22 T CA 0.461 62.522 62.100 -0.065 0.000 1.132 22 T CB -0.493 68.343 68.868 -0.054 0.000 1.066 22 T HN 0.313 8.531 8.240 -0.037 0.000 0.518 23 P HA -0.135 4.217 4.420 -0.114 0.000 0.234 23 P C -0.676 176.518 177.300 -0.175 0.000 1.167 23 P CA 1.625 64.573 63.100 -0.252 0.000 0.763 23 P CB 0.214 31.564 31.700 -0.584 0.000 0.835 24 A N -4.774 117.984 122.820 -0.103 0.000 2.267 24 A HA 0.243 4.733 4.320 -0.009 -0.176 0.213 24 A C -0.134 177.458 177.584 0.014 0.000 1.192 24 A CA -0.440 51.577 52.037 -0.034 0.000 0.851 24 A CB -0.227 18.744 19.000 -0.048 0.000 0.881 24 A HN -0.057 7.958 8.150 -0.105 0.072 0.494 25 A N -2.136 120.692 122.820 0.013 0.000 2.303 25 A HA 0.175 4.509 4.320 0.023 0.000 0.217 25 A C -0.733 176.880 177.584 0.049 0.000 1.205 25 A CA -0.178 51.873 52.037 0.024 0.000 0.875 25 A CB 0.790 19.795 19.000 0.008 0.000 0.910 25 A HN -0.572 7.398 8.150 -0.004 0.177 0.501 26 V N -1.781 118.183 119.914 0.084 0.000 3.083 26 V HA -0.176 3.991 4.120 0.079 0.000 0.306 26 V C 0.828 176.987 176.094 0.108 0.000 1.077 26 V CA -0.108 62.257 62.300 0.108 0.000 1.073 26 V CB 0.977 32.904 31.823 0.173 0.000 1.081 26 V HN -0.668 7.523 8.190 0.092 0.055 0.474 27 R N -1.205 119.349 120.500 0.090 0.000 2.444 27 R HA 0.059 4.451 4.340 0.086 0.000 0.201 27 R C -1.164 175.197 176.300 0.101 0.000 0.861 27 R CA 0.600 56.750 56.100 0.083 0.000 1.034 27 R CB 0.928 31.265 30.300 0.061 0.000 1.347 27 R HN 0.080 8.400 8.270 0.083 0.000 0.659 28 E N 1.980 122.245 120.200 0.108 0.000 2.218 28 E HA 0.298 4.788 4.350 0.234 0.000 0.263 28 E C -1.629 175.018 176.600 0.080 0.000 0.879 28 E CA -1.131 55.374 56.400 0.175 0.000 0.762 28 E CB 1.962 31.800 29.700 0.231 0.000 1.166 28 E HN -0.368 8.046 8.360 0.090 0.000 0.415 29 L N 7.369 128.559 121.223 -0.054 0.000 2.541 29 L HA 0.307 4.618 4.340 -0.049 0.000 0.266 29 L C -2.465 174.236 176.870 -0.282 0.000 0.966 29 L CA 0.352 55.110 54.840 -0.137 0.000 0.871 29 L CB 3.460 45.411 42.059 -0.181 0.000 1.232 29 L HN 0.087 8.243 8.230 -0.123 0.000 0.408 30 V N 6.893 126.689 119.914 -0.197 0.000 2.368 30 V HA 0.122 3.994 4.120 -0.413 0.000 0.266 30 V C -0.553 175.442 176.094 -0.166 0.000 1.045 30 V CA 0.058 62.214 62.300 -0.240 0.000 0.899 30 V CB -0.343 31.412 31.823 -0.113 0.000 1.006 30 V HN 0.782 8.918 8.190 -0.090 0.000 0.470 31 L N 10.191 131.294 121.223 -0.198 0.000 2.990 31 L HA 0.129 4.413 4.340 -0.094 0.000 0.231 31 L C -1.281 175.531 176.870 -0.096 0.000 1.341 31 L CA -1.070 53.692 54.840 -0.131 0.000 1.208 31 L CB -1.466 40.505 42.059 -0.148 0.000 1.571 31 L HN -0.002 8.065 8.230 -0.270 0.000 0.453 32 D N 0.240 120.593 120.400 -0.078 0.000 2.332 32 D HA 0.171 4.778 4.640 -0.055 0.000 0.252 32 D C -0.246 176.036 176.300 -0.030 0.000 1.050 32 D CA -0.702 53.267 54.000 -0.052 0.000 0.970 32 D CB 1.959 42.733 40.800 -0.043 0.000 1.141 32 D HN -0.812 7.430 8.370 -0.080 0.080 0.485 33 N N -4.939 113.749 118.700 -0.021 0.000 2.758 33 N HA -0.489 4.430 4.740 -0.010 -0.185 0.248 33 N C -1.159 174.345 175.510 -0.010 0.000 1.076 33 N CA 1.215 54.258 53.050 -0.012 0.000 0.696 33 N CB -1.359 37.123 38.487 -0.008 0.000 0.979 33 N HN 0.058 8.551 8.380 -0.022 -0.127 0.550 34 C N -4.959 114.333 119.300 -0.013 0.000 2.822 34 C HA 0.450 4.908 4.460 -0.004 0.000 0.341 34 C C -1.506 173.480 174.990 -0.006 0.000 1.301 34 C CA -2.932 56.081 59.018 -0.008 0.000 1.706 34 C CB 4.062 31.795 27.740 -0.012 0.000 2.178 34 C HN -0.540 7.679 8.230 -0.018 0.000 0.481 35 K N -0.030 120.369 120.400 -0.001 0.000 2.425 35 K HA 0.373 4.692 4.320 -0.001 0.000 0.259 35 K C -0.761 175.841 176.600 0.002 0.000 0.978 35 K CA -1.265 55.022 56.287 0.000 0.000 0.883 35 K CB 1.193 33.694 32.500 0.002 0.000 1.110 35 K HN -0.149 8.101 8.250 0.001 0.000 0.436 36 S N 2.684 118.385 115.700 0.002 0.000 2.652 36 S HA 0.101 4.574 4.470 0.005 0.000 0.270 36 S C -1.280 173.324 174.600 0.007 0.000 1.243 36 S CA -0.417 57.785 58.200 0.004 0.000 0.999 36 S CB 1.192 64.392 63.200 0.001 0.000 0.973 36 S HN -0.291 8.019 8.310 0.000 0.000 0.544 37 N N 3.382 122.087 118.700 0.009 0.000 2.415 37 N HA 0.026 4.772 4.740 0.009 0.000 0.246 37 N C -0.609 174.908 175.510 0.012 0.000 1.078 37 N CA 0.058 53.114 53.050 0.010 0.000 0.942 37 N CB -0.024 38.469 38.487 0.010 0.000 1.140 37 N HN 0.173 8.559 8.380 0.009 0.000 0.501 38 D N 3.076 123.483 120.400 0.013 0.000 2.733 38 D HA -0.324 4.327 4.640 0.018 0.000 0.232 38 D C -0.175 176.138 176.300 0.021 0.000 1.161 38 D CA 1.259 55.270 54.000 0.018 0.000 0.653 38 D CB -1.423 39.388 40.800 0.018 0.000 1.052 38 D HN 0.694 9.071 8.370 0.011 0.000 0.424 39 G N -7.042 101.768 108.800 0.017 0.000 2.246 39 G HA2 -0.561 3.508 3.960 0.009 0.000 0.273 39 G HA3 -0.561 3.413 3.960 0.023 0.000 0.273 39 G C -1.323 173.584 174.900 0.011 0.000 1.055 39 G CA 0.173 45.282 45.100 0.015 0.000 0.851 39 G HN 0.452 8.733 8.290 0.014 0.017 0.500 40 K N -1.010 119.396 120.400 0.011 0.000 2.616 40 K HA 0.354 4.679 4.320 0.007 0.000 0.241 40 K C -0.844 175.762 176.600 0.010 0.000 0.961 40 K CA -2.205 54.088 56.287 0.010 0.000 0.942 40 K CB 2.193 34.701 32.500 0.014 0.000 1.153 40 K HN -0.009 8.130 8.250 0.011 0.118 0.452 41 I N 4.302 124.877 120.570 0.008 0.000 3.136 41 I HA -0.323 3.854 4.170 0.012 0.000 0.298 41 I C 0.415 176.546 176.117 0.022 0.000 1.232 41 I CA 1.578 62.886 61.300 0.014 0.000 1.379 41 I CB -0.396 37.612 38.000 0.014 0.000 1.411 41 I HN 0.447 8.659 8.210 0.003 0.000 0.532 42 E N 5.622 125.837 120.200 0.025 0.000 2.609 42 E HA 0.073 4.438 4.350 0.025 0.000 0.208 42 E C -1.117 175.505 176.600 0.037 0.000 1.013 42 E CA -0.879 55.537 56.400 0.026 0.000 1.093 42 E CB 0.122 29.834 29.700 0.019 0.000 1.129 42 E HN 0.333 8.706 8.360 0.022 0.000 0.450 43 G N -0.057 108.775 108.800 0.054 0.000 2.652 43 G HA2 -0.045 3.954 3.960 0.066 0.000 0.187 43 G HA3 -0.045 3.967 3.960 0.088 0.000 0.187 43 G C -0.880 174.096 174.900 0.126 0.000 1.219 43 G CA -0.260 44.889 45.100 0.081 0.000 0.667 43 G HN -0.207 8.035 8.290 0.053 0.079 0.781 44 L N 1.910 123.234 121.223 0.169 0.000 2.776 44 L HA -0.170 4.524 4.340 0.590 0.000 0.283 44 L C -0.817 176.183 176.870 0.216 0.000 1.194 44 L CA 1.073 56.090 54.840 0.295 0.000 0.947 44 L CB 0.446 42.601 42.059 0.160 0.000 1.255 44 L HN -0.284 8.018 8.230 0.119 0.000 0.481 45 T N 4.038 118.702 114.554 0.183 0.000 2.895 45 T HA 0.164 4.536 4.350 0.037 0.000 0.283 45 T C 1.184 175.899 174.700 0.024 0.000 1.014 45 T CA -2.812 59.294 62.100 0.011 0.000 1.037 45 T CB 2.126 70.918 68.868 -0.126 0.000 1.006 45 T HN -0.141 8.235 8.240 0.227 0.000 0.468 46 A N 6.928 129.759 122.820 0.018 0.000 2.093 46 A HA -0.276 4.089 4.320 0.075 0.000 0.222 46 A C 1.782 179.365 177.584 -0.002 0.000 1.162 46 A CA 2.778 54.834 52.037 0.031 0.000 0.655 46 A CB -0.409 18.599 19.000 0.014 0.000 0.805 46 A HN 0.817 8.972 8.150 0.009 0.000 0.461 47 E N -0.551 119.586 120.200 -0.104 0.000 2.273 47 E HA -0.374 3.920 4.350 -0.093 0.000 0.198 47 E C 2.223 178.742 176.600 -0.136 0.000 1.002 47 E CA 2.351 58.654 56.400 -0.162 0.000 0.828 47 E CB -0.377 29.157 29.700 -0.277 0.000 0.747 47 E HN -0.685 7.540 8.360 -0.129 0.058 0.491 48 F N -2.288 117.658 119.950 -0.006 0.000 2.722 48 F HA -0.077 4.645 4.527 -0.006 -0.198 0.298 48 F C 2.429 178.229 175.800 -0.001 0.000 1.175 48 F CA 0.975 58.971 58.000 -0.006 0.000 1.462 48 F CB -0.802 38.191 39.000 -0.011 0.000 1.111 48 F HN 0.107 8.209 8.300 -0.064 0.160 0.592 49 V N -1.401 118.598 119.914 0.142 0.000 2.311 49 V HA -0.665 3.510 4.120 0.091 0.000 0.259 49 V C 1.158 177.306 176.094 0.090 0.000 1.086 49 V CA 3.949 66.304 62.300 0.092 0.000 1.078 49 V CB -0.837 31.015 31.823 0.049 0.000 0.668 49 V HN 0.181 8.210 8.190 0.093 0.217 0.452 50 N N -1.826 116.930 118.700 0.094 0.000 2.106 50 N HA -0.264 4.512 4.740 0.061 0.000 0.188 50 N C 0.707 176.275 175.510 0.097 0.000 1.029 50 N CA 1.860 54.959 53.050 0.081 0.000 0.848 50 N CB 0.126 38.655 38.487 0.070 0.000 1.007 50 N HN -0.774 7.645 8.380 0.092 0.016 0.423 51 L N 0.409 121.720 121.223 0.146 0.000 2.685 51 L HA -0.377 4.133 4.340 0.106 -0.107 0.305 51 L C -0.843 176.069 176.870 0.070 0.000 1.258 51 L CA 1.576 56.483 54.840 0.110 0.000 0.876 51 L CB 0.704 42.812 42.059 0.082 0.000 1.124 51 L HN -0.201 8.077 8.230 0.209 0.078 0.507 52 E N 0.713 120.957 120.200 0.073 0.000 2.414 52 E HA 0.016 4.405 4.350 0.064 0.000 0.208 52 E C -0.498 176.184 176.600 0.137 0.000 0.820 52 E CA 0.040 56.489 56.400 0.082 0.000 1.143 52 E CB 1.654 31.395 29.700 0.070 0.000 1.150 52 E HN 0.456 8.753 8.360 0.084 0.113 0.540 53 F N 2.167 122.084 119.950 -0.054 0.000 2.388 53 F HA 0.405 4.893 4.527 -0.065 0.000 0.358 53 F C -2.684 173.058 175.800 -0.097 0.000 1.122 53 F CA -1.945 56.013 58.000 -0.070 0.000 1.056 53 F CB 2.823 41.784 39.000 -0.065 0.000 1.155 53 F HN -0.236 8.174 8.300 0.184 0.000 0.461 54 L N 8.798 129.750 121.223 -0.453 0.000 2.372 54 L HA 0.517 4.641 4.340 -0.605 -0.147 0.273 54 L C -2.286 174.228 176.870 -0.594 0.000 0.989 54 L CA -0.920 53.601 54.840 -0.531 0.000 0.841 54 L CB 3.630 45.517 42.059 -0.286 0.000 1.225 54 L HN -0.224 7.908 8.230 -0.163 0.000 0.414 55 S N 6.858 122.144 115.700 -0.691 0.000 2.438 55 S HA 0.273 4.547 4.470 -0.327 0.000 0.316 55 S C -1.916 172.537 174.600 -0.245 0.000 1.084 55 S CA 0.197 58.133 58.200 -0.440 0.000 1.107 55 S CB 0.682 63.616 63.200 -0.444 0.000 0.981 55 S HN 0.011 7.883 8.310 -0.730 0.000 0.466 56 L N 8.184 129.316 121.223 -0.153 0.000 2.388 56 L HA 0.365 4.640 4.340 -0.109 0.000 0.267 56 L C -2.289 174.545 176.870 -0.061 0.000 0.995 56 L CA -0.643 54.135 54.840 -0.104 0.000 0.864 56 L CB 1.528 43.530 42.059 -0.095 0.000 1.216 56 L HN 0.958 9.001 8.230 -0.130 0.109 0.430 57 I N 0.893 121.434 120.570 -0.049 0.000 2.894 57 I HA 0.644 4.993 4.170 -0.020 -0.191 0.302 57 I C -0.844 175.260 176.117 -0.021 0.000 1.188 57 I CA -1.839 59.446 61.300 -0.026 0.000 1.014 57 I CB 4.864 42.856 38.000 -0.015 0.000 1.242 57 I HN -0.552 7.742 8.210 -0.059 -0.119 0.430 58 N N 0.379 119.072 118.700 -0.011 0.000 2.693 58 N HA -0.407 4.330 4.740 -0.003 0.000 0.249 58 N C -0.623 174.881 175.510 -0.010 0.000 1.119 58 N CA 1.605 54.650 53.050 -0.008 0.000 0.717 58 N CB -1.414 37.070 38.487 -0.006 0.000 1.071 58 N HN 0.356 8.732 8.380 -0.008 0.000 0.555 59 V N -7.430 112.475 119.914 -0.015 0.000 3.406 59 V HA 0.229 4.523 4.120 -0.014 -0.182 0.263 59 V C 1.073 177.163 176.094 -0.008 0.000 1.172 59 V CA -0.802 61.489 62.300 -0.015 0.000 1.140 59 V CB -0.291 31.517 31.823 -0.026 0.000 0.784 59 V HN -0.417 7.718 8.190 -0.017 0.044 0.467 60 G N 0.622 109.420 108.800 -0.004 0.000 2.370 60 G HA2 -0.460 3.505 3.960 0.007 0.000 0.295 60 G HA3 -0.460 3.504 3.960 0.006 0.000 0.295 60 G C -1.490 173.413 174.900 0.005 0.000 1.045 60 G CA 0.512 45.614 45.100 0.004 0.000 1.199 60 G HN 0.091 8.332 8.290 -0.005 0.047 0.513 61 L N -1.696 119.526 121.223 -0.002 0.000 2.334 61 L HA 0.304 4.645 4.340 0.001 0.000 0.273 61 L C -1.455 175.413 176.870 -0.004 0.000 1.013 61 L CA -0.617 54.219 54.840 -0.006 0.000 0.816 61 L CB 2.887 44.934 42.059 -0.021 0.000 1.278 61 L HN -0.933 7.410 8.230 -0.006 -0.116 0.431 62 I N 0.856 121.426 120.570 0.001 0.000 4.607 62 I HA 0.150 4.309 4.170 -0.017 0.000 0.324 62 I C -0.255 175.826 176.117 -0.060 0.000 1.279 62 I CA -0.042 61.262 61.300 0.007 0.000 1.286 62 I CB 1.928 39.994 38.000 0.111 0.000 1.265 62 I HN -0.124 8.089 8.210 0.004 0.000 0.446 63 S N 0.764 116.446 115.700 -0.031 0.000 2.565 63 S HA 0.287 4.712 4.470 -0.075 0.000 0.290 63 S C -0.013 174.554 174.600 -0.055 0.000 1.150 63 S CA -0.872 57.302 58.200 -0.043 0.000 1.058 63 S CB 1.542 64.742 63.200 -0.000 0.000 1.032 63 S HN -0.726 7.579 8.310 -0.008 0.000 0.510 64 V N 0.068 119.943 119.914 -0.064 0.000 2.991 64 V HA 0.439 4.533 4.120 -0.044 0.000 0.355 64 V C -0.564 175.510 176.094 -0.032 0.000 1.384 64 V CA -1.589 60.679 62.300 -0.053 0.000 1.171 64 V CB 0.256 32.035 31.823 -0.073 0.000 1.190 64 V HN 0.370 8.517 8.190 -0.071 0.000 0.540 65 S N 0.402 116.090 115.700 -0.020 0.000 2.456 65 S HA -0.165 4.299 4.470 -0.010 0.000 0.224 65 S C 1.005 175.605 174.600 -0.000 0.000 1.035 65 S CA 1.673 59.869 58.200 -0.008 0.000 0.940 65 S CB 0.811 64.010 63.200 -0.001 0.000 0.799 65 S HN -0.750 7.487 8.310 -0.020 0.061 0.508 66 N N 0.022 118.723 118.700 0.001 0.000 2.166 66 N HA -0.143 4.604 4.740 0.011 0.000 0.186 66 N C -0.484 175.034 175.510 0.012 0.000 1.019 66 N CA 0.769 53.825 53.050 0.009 0.000 0.856 66 N CB -0.529 37.964 38.487 0.010 0.000 0.993 66 N HN 0.062 8.440 8.380 -0.002 0.000 0.426 67 L N 0.019 121.245 121.223 0.005 0.000 2.795 67 L HA -0.118 4.229 4.340 0.012 0.000 0.290 67 L C -1.651 175.231 176.870 0.020 0.000 1.206 67 L CA -0.772 54.073 54.840 0.008 0.000 0.919 67 L CB -0.070 41.986 42.059 -0.005 0.000 1.227 67 L HN -0.356 7.858 8.230 -0.003 0.015 0.483 68 P HA 0.068 4.509 4.420 0.035 0.000 0.272 68 P C -1.310 176.013 177.300 0.039 0.000 1.230 68 P CA -0.963 62.164 63.100 0.045 0.000 0.788 68 P CB 0.913 32.658 31.700 0.076 0.000 0.949 69 K N 1.070 121.490 120.400 0.034 0.000 2.351 69 K HA -0.132 4.203 4.320 0.025 0.000 0.287 69 K C -0.949 175.674 176.600 0.038 0.000 1.068 69 K CA 0.531 56.836 56.287 0.029 0.000 0.998 69 K CB -0.712 31.802 32.500 0.023 0.000 0.968 69 K HN 0.178 8.446 8.250 0.031 0.000 0.464 70 L N 6.736 127.982 121.223 0.037 0.000 2.387 70 L HA 0.484 4.855 4.340 0.053 0.000 0.259 70 L C -1.331 175.560 176.870 0.036 0.000 1.050 70 L CA -2.977 51.889 54.840 0.044 0.000 0.922 70 L CB 0.112 42.198 42.059 0.044 0.000 1.280 70 L HN -0.037 8.211 8.230 0.030 0.000 0.449 71 P HA -0.046 4.391 4.420 0.028 0.000 0.230 71 P C -0.215 177.106 177.300 0.034 0.000 1.158 71 P CA 1.236 64.354 63.100 0.030 0.000 0.769 71 P CB 0.333 32.049 31.700 0.027 0.000 0.807 72 K N -1.706 118.718 120.400 0.039 0.000 2.157 72 K HA 0.006 4.348 4.320 0.037 0.000 0.207 72 K C 0.420 177.046 176.600 0.045 0.000 1.030 72 K CA 0.830 57.141 56.287 0.041 0.000 0.965 72 K CB 0.251 32.778 32.500 0.045 0.000 0.877 72 K HN -0.433 7.779 8.250 0.042 0.063 0.460 73 L N 0.281 121.531 121.223 0.046 0.000 2.795 73 L HA -0.296 4.202 4.340 0.052 -0.127 0.290 73 L C 0.004 176.906 176.870 0.052 0.000 1.206 73 L CA 1.378 56.245 54.840 0.046 0.000 0.919 73 L CB 0.191 42.267 42.059 0.028 0.000 1.227 73 L HN -0.033 8.226 8.230 0.048 0.000 0.483 74 K N 3.790 124.230 120.400 0.066 0.000 2.399 74 K HA 0.182 4.679 4.320 0.076 -0.132 0.196 74 K C -0.362 176.308 176.600 0.117 0.000 1.117 74 K CA 0.574 56.911 56.287 0.084 0.000 0.965 74 K CB 1.779 34.329 32.500 0.083 0.000 0.983 74 K HN -0.175 8.116 8.250 0.067 0.000 0.531 75 K N 0.747 121.214 120.400 0.113 0.000 2.213 75 K HA 0.215 4.813 4.320 0.205 -0.155 0.270 75 K C -2.072 174.608 176.600 0.133 0.000 1.002 75 K CA -1.042 55.335 56.287 0.151 0.000 0.868 75 K CB 1.562 34.134 32.500 0.120 0.000 1.093 75 K HN -0.840 7.470 8.250 0.099 0.000 0.454 76 L N 7.320 128.612 121.223 0.116 0.000 2.442 76 L HA 0.527 5.008 4.340 -0.001 -0.142 0.261 76 L C -2.472 174.428 176.870 0.050 0.000 1.000 76 L CA -0.511 54.355 54.840 0.045 0.000 0.882 76 L CB 2.903 44.975 42.059 0.021 0.000 1.207 76 L HN 0.207 8.526 8.230 0.149 0.000 0.443 77 E N 7.263 127.482 120.200 0.031 0.000 2.166 77 E HA 0.193 4.591 4.350 0.081 0.000 0.279 77 E C -2.236 174.362 176.600 -0.003 0.000 1.095 77 E CA -0.910 55.516 56.400 0.043 0.000 0.888 77 E CB 0.561 30.299 29.700 0.063 0.000 1.041 77 E HN 0.149 8.501 8.360 -0.014 0.000 0.414 78 L N 7.709 128.940 121.223 0.014 0.000 2.372 78 L HA 0.806 5.401 4.340 -0.019 -0.266 0.274 78 L C -1.835 175.042 176.870 0.012 0.000 0.988 78 L CA -1.144 53.694 54.840 -0.003 0.000 0.833 78 L CB 2.530 44.581 42.059 -0.013 0.000 1.236 78 L HN -0.328 7.924 8.230 0.036 0.000 0.410 79 S N 0.499 116.203 115.700 0.007 0.000 2.570 79 S HA 0.367 4.959 4.470 0.023 -0.108 0.270 79 S C -1.184 173.421 174.600 0.008 0.000 1.149 79 S CA -1.632 56.579 58.200 0.017 0.000 0.837 79 S CB 2.662 65.879 63.200 0.029 0.000 1.124 79 S HN -0.291 8.016 8.310 -0.005 0.000 0.465 80 E N -0.930 119.278 120.200 0.013 0.000 2.476 80 E HA -0.449 3.908 4.350 0.013 0.000 0.251 80 E C -2.285 174.319 176.600 0.006 0.000 1.130 80 E CA 1.780 58.186 56.400 0.010 0.000 0.736 80 E CB -1.913 27.790 29.700 0.006 0.000 1.298 80 E HN 0.392 8.764 8.360 0.020 0.000 0.400 81 N N -2.832 115.870 118.700 0.004 0.000 2.483 81 N HA 0.054 4.794 4.740 0.001 0.000 0.285 81 N C -0.497 175.019 175.510 0.011 0.000 1.210 81 N CA -0.064 52.985 53.050 -0.001 0.000 0.931 81 N CB 2.683 41.159 38.487 -0.018 0.000 1.220 81 N HN -0.374 7.996 8.380 0.005 0.014 0.542 82 R N -0.256 120.255 120.500 0.019 0.000 3.179 82 R HA 0.214 4.596 4.340 0.069 0.000 0.317 82 R C -0.914 175.415 176.300 0.049 0.000 1.331 82 R CA -0.786 55.351 56.100 0.063 0.000 1.184 82 R CB -0.169 30.187 30.300 0.093 0.000 1.408 82 R HN -0.096 8.180 8.270 0.009 0.000 0.598 83 I N 0.634 121.175 120.570 -0.047 0.000 2.311 83 I HA -0.169 3.765 4.170 -0.393 0.000 0.297 83 I C 0.581 176.600 176.117 -0.163 0.000 1.131 83 I CA -0.024 61.150 61.300 -0.209 0.000 1.289 83 I CB -0.894 37.002 38.000 -0.173 0.000 1.446 83 I HN -0.108 8.000 8.210 -0.030 0.085 0.524 84 F N 3.523 123.469 119.950 -0.007 0.000 2.149 84 F HA 0.248 4.897 4.527 -0.010 -0.128 0.294 84 F C 0.192 175.987 175.800 -0.009 0.000 1.095 84 F CA 0.625 58.620 58.000 -0.008 0.000 1.276 84 F CB 0.604 39.600 39.000 -0.007 0.000 1.023 84 F HN -0.472 7.316 8.300 -0.852 0.000 0.480 85 G N -3.114 105.501 108.800 -0.307 0.000 2.570 85 G HA2 -0.059 3.856 3.960 -0.075 0.000 0.310 85 G HA3 -0.059 3.961 3.960 0.101 0.000 0.310 85 G C -0.827 173.936 174.900 -0.227 0.000 1.266 85 G CA -0.415 44.623 45.100 -0.102 0.000 0.825 85 G HN -0.802 6.721 8.290 -1.280 0.000 0.483 86 G N -0.653 108.105 108.800 -0.071 0.000 2.326 86 G HA2 -0.256 3.694 3.960 -0.017 0.000 0.286 86 G HA3 -0.256 3.657 3.960 -0.078 0.000 0.286 86 G C 0.323 175.170 174.900 -0.088 0.000 1.096 86 G CA 0.322 45.383 45.100 -0.066 0.000 1.003 86 G HN 0.200 8.485 8.290 -0.008 0.000 0.503 87 L N -1.477 119.707 121.223 -0.066 0.000 3.001 87 L HA -0.016 4.280 4.340 -0.073 0.000 0.234 87 L C -1.188 175.662 176.870 -0.034 0.000 1.321 87 L CA -0.826 53.979 54.840 -0.058 0.000 1.138 87 L CB -0.937 41.090 42.059 -0.054 0.000 1.503 87 L HN -0.029 8.172 8.230 -0.049 0.000 0.487 88 D N -0.602 119.782 120.400 -0.027 0.000 2.259 88 D HA -0.125 4.509 4.640 -0.011 0.000 0.216 88 D C 1.556 177.849 176.300 -0.012 0.000 0.961 88 D CA 1.843 55.835 54.000 -0.014 0.000 0.878 88 D CB 0.598 41.395 40.800 -0.006 0.000 1.009 88 D HN -0.227 8.025 8.370 -0.032 0.098 0.490 89 M N -0.904 118.686 119.600 -0.016 0.000 2.260 89 M HA -0.370 4.107 4.480 -0.006 0.000 0.261 89 M C 1.851 178.144 176.300 -0.010 0.000 1.066 89 M CA 3.782 59.075 55.300 -0.012 0.000 1.082 89 M CB 0.004 32.594 32.600 -0.017 0.000 1.388 89 M HN -0.070 8.207 8.290 -0.022 0.000 0.419 90 L N -2.929 118.284 121.223 -0.016 0.000 2.156 90 L HA -0.274 4.061 4.340 -0.008 0.000 0.208 90 L C 2.178 179.046 176.870 -0.003 0.000 1.095 90 L CA 2.317 57.151 54.840 -0.011 0.000 0.770 90 L CB -1.008 41.040 42.059 -0.017 0.000 0.914 90 L HN -0.281 7.897 8.230 -0.023 0.038 0.439 91 A N -0.517 122.301 122.820 -0.003 0.000 1.908 91 A HA -0.310 4.012 4.320 0.004 0.000 0.218 91 A C 1.402 178.989 177.584 0.006 0.000 1.181 91 A CA 3.006 55.044 52.037 0.002 0.000 0.627 91 A CB -0.580 18.420 19.000 0.001 0.000 0.818 91 A HN 0.062 8.091 8.150 -0.007 0.116 0.445 92 E N -3.032 117.170 120.200 0.004 0.000 2.042 92 E HA -0.235 4.120 4.350 0.008 0.000 0.189 92 E C 2.520 179.125 176.600 0.009 0.000 0.974 92 E CA 2.121 58.525 56.400 0.007 0.000 0.806 92 E CB -0.310 29.393 29.700 0.006 0.000 0.769 92 E HN -0.721 7.632 8.360 0.002 0.008 0.451 93 K N -0.758 119.646 120.400 0.007 0.000 2.001 93 K HA -0.258 4.070 4.320 0.012 0.000 0.214 93 K C 1.368 177.977 176.600 0.014 0.000 1.050 93 K CA 2.443 58.736 56.287 0.010 0.000 0.934 93 K CB 0.333 32.837 32.500 0.007 0.000 0.718 93 K HN -0.162 8.090 8.250 0.004 0.000 0.443 94 L N -2.682 118.548 121.223 0.013 0.000 2.417 94 L HA 0.589 4.942 4.340 0.022 0.000 0.258 94 L C -1.192 175.689 176.870 0.019 0.000 1.088 94 L CA -2.665 52.186 54.840 0.018 0.000 0.975 94 L CB -0.808 41.262 42.059 0.018 0.000 1.341 94 L HN -0.396 7.734 8.230 0.009 0.106 0.431 95 P HA -0.009 4.558 4.420 0.016 -0.138 0.226 95 P C -0.406 176.908 177.300 0.023 0.000 1.153 95 P CA 1.205 64.317 63.100 0.019 0.000 0.777 95 P CB 0.370 32.081 31.700 0.018 0.000 0.794 96 N N -5.246 113.471 118.700 0.028 0.000 2.458 96 N HA 0.016 4.776 4.740 0.033 0.000 0.274 96 N C -1.067 174.469 175.510 0.044 0.000 1.242 96 N CA -1.449 51.622 53.050 0.035 0.000 0.904 96 N CB -0.193 38.315 38.487 0.036 0.000 1.206 96 N HN -0.142 8.209 8.380 0.028 0.046 0.510 97 L N 1.925 123.172 121.223 0.040 0.000 2.433 97 L HA 0.206 4.583 4.340 0.061 0.000 0.284 97 L C -0.322 176.580 176.870 0.053 0.000 1.120 97 L CA -0.479 54.390 54.840 0.049 0.000 0.879 97 L CB -0.098 41.982 42.059 0.035 0.000 1.232 97 L HN -0.760 7.414 8.230 0.032 0.074 0.454 98 T N 4.396 118.999 114.554 0.082 0.000 2.953 98 T HA -0.083 4.287 4.350 0.032 0.000 0.247 98 T C 0.434 175.144 174.700 0.017 0.000 1.029 98 T CA 1.968 64.108 62.100 0.066 0.000 1.144 98 T CB 0.419 69.360 68.868 0.121 0.000 0.870 98 T HN -0.129 8.173 8.240 0.104 0.000 0.446 99 H N 3.460 122.552 119.070 0.036 0.000 2.517 99 H HA 0.300 4.878 4.556 0.036 0.000 0.317 99 H C -1.718 173.634 175.328 0.039 0.000 1.080 99 H CA 1.405 57.475 56.048 0.038 0.000 1.301 99 H CB 1.363 31.148 29.762 0.039 0.000 1.425 99 H HN -0.366 8.077 8.280 0.272 0.000 0.471 100 L N 5.616 126.896 121.223 0.095 0.000 2.562 100 L HA 0.402 4.970 4.340 0.085 -0.178 0.266 100 L C -2.886 174.018 176.870 0.057 0.000 0.949 100 L CA -0.129 54.752 54.840 0.068 0.000 0.879 100 L CB 3.970 46.048 42.059 0.031 0.000 1.278 100 L HN -0.329 7.922 8.230 0.036 0.000 0.404 101 N N 6.497 125.239 118.700 0.070 0.000 2.437 101 N HA 0.292 5.080 4.740 0.079 0.000 0.259 101 N C -1.336 174.200 175.510 0.044 0.000 0.983 101 N CA -0.128 52.966 53.050 0.075 0.000 0.937 101 N CB 1.286 39.833 38.487 0.101 0.000 1.122 101 N HN -0.087 8.337 8.380 0.073 0.000 0.499 102 L N 3.363 124.603 121.223 0.028 0.000 3.154 102 L HA 0.261 4.664 4.340 0.004 -0.061 0.266 102 L C -0.629 176.249 176.870 0.013 0.000 1.300 102 L CA -0.898 53.943 54.840 0.003 0.000 1.028 102 L CB -0.358 41.684 42.059 -0.029 0.000 1.412 102 L HN 0.741 8.888 8.230 0.026 0.099 0.564 103 S N -1.052 114.691 115.700 0.072 0.000 2.422 103 S HA 0.488 5.205 4.470 0.086 -0.196 0.298 103 S C 0.324 174.974 174.600 0.084 0.000 1.118 103 S CA -0.864 57.412 58.200 0.125 0.000 1.083 103 S CB 0.662 64.047 63.200 0.309 0.000 0.971 103 S HN -0.453 7.844 8.310 0.088 0.066 0.478 104 G N 5.346 114.180 108.800 0.056 0.000 2.278 104 G HA2 -0.446 3.701 3.960 0.037 0.000 0.210 104 G HA3 -0.446 3.537 3.960 0.038 0.000 0.210 104 G C -1.028 173.885 174.900 0.021 0.000 1.000 104 G CA 0.093 45.215 45.100 0.037 0.000 0.635 104 G HN 0.678 8.996 8.290 0.047 0.000 0.495 105 N N -0.560 118.147 118.700 0.013 0.000 2.178 105 N HA -0.284 4.652 4.740 0.006 -0.193 0.217 105 N C -0.041 175.479 175.510 0.017 0.000 1.342 105 N CA 0.550 53.603 53.050 0.005 0.000 0.884 105 N CB 0.525 39.002 38.487 -0.016 0.000 1.105 105 N HN -0.314 8.003 8.380 0.014 0.072 0.444 106 K N -1.335 119.087 120.400 0.036 0.000 2.862 106 K HA 0.059 4.410 4.320 0.051 0.000 0.229 106 K C -0.580 176.064 176.600 0.073 0.000 1.107 106 K CA -1.291 55.039 56.287 0.071 0.000 1.222 106 K CB -1.324 31.261 32.500 0.141 0.000 1.067 106 K HN -0.219 7.950 8.250 0.027 0.097 0.464 107 L N 1.425 122.666 121.223 0.029 0.000 2.283 107 L HA 0.140 4.653 4.340 0.046 -0.145 0.287 107 L C -0.345 176.528 176.870 0.006 0.000 1.073 107 L CA -0.359 54.492 54.840 0.019 0.000 0.822 107 L CB -0.339 41.713 42.059 -0.011 0.000 1.186 107 L HN -0.196 7.937 8.230 0.012 0.103 0.436 108 K N 2.526 122.938 120.400 0.019 0.000 3.045 108 K HA 0.140 4.528 4.320 -0.014 -0.076 0.211 108 K C -1.477 175.127 176.600 0.006 0.000 1.141 108 K CA -0.685 55.604 56.287 0.003 0.000 1.036 108 K CB -0.178 32.327 32.500 0.008 0.000 0.851 108 K HN 0.399 8.674 8.250 0.040 0.000 0.462 109 D N -1.374 119.029 120.400 0.005 0.000 2.764 109 D HA 0.016 4.661 4.640 0.009 0.000 0.293 109 D C -1.731 174.573 176.300 0.007 0.000 1.287 109 D CA -0.544 53.462 54.000 0.010 0.000 0.768 109 D CB 2.939 43.750 40.800 0.019 0.000 1.288 109 D HN -0.558 7.749 8.370 0.000 0.064 0.426 110 I N 0.543 121.120 120.570 0.011 0.000 3.035 110 I HA -0.080 4.091 4.170 0.003 0.000 0.271 110 I C 2.183 178.304 176.117 0.006 0.000 1.190 110 I CA 2.027 63.331 61.300 0.008 0.000 1.472 110 I CB 0.552 38.560 38.000 0.013 0.000 1.116 110 I HN 0.271 8.490 8.210 0.014 0.000 0.443 111 S N -0.040 115.667 115.700 0.012 0.000 2.440 111 S HA -0.160 4.317 4.470 0.011 0.000 0.238 111 S C 1.392 175.999 174.600 0.012 0.000 1.010 111 S CA 2.969 61.177 58.200 0.014 0.000 0.972 111 S CB -0.497 62.714 63.200 0.020 0.000 0.774 111 S HN 0.152 8.470 8.310 0.015 0.000 0.501 112 T N -2.136 112.425 114.554 0.011 0.000 3.077 112 T HA -0.188 4.169 4.350 0.012 0.000 0.269 112 T C 0.368 175.062 174.700 -0.011 0.000 1.146 112 T CA 2.404 64.507 62.100 0.004 0.000 1.091 112 T CB -0.412 68.459 68.868 0.004 0.000 0.892 112 T HN -0.132 8.069 8.240 0.012 0.046 0.533 113 L N -2.785 118.431 121.223 -0.011 0.000 3.014 113 L HA 0.426 4.754 4.340 -0.021 0.000 0.263 113 L C 1.015 177.880 176.870 -0.009 0.000 1.207 113 L CA -1.131 53.699 54.840 -0.017 0.000 1.017 113 L CB -0.269 41.774 42.059 -0.027 0.000 1.360 113 L HN -0.074 7.953 8.230 -0.005 0.200 0.560 114 E N 2.566 122.765 120.200 -0.002 0.000 2.031 114 E HA -0.129 4.223 4.350 0.003 0.000 0.193 114 E C -0.623 175.978 176.600 0.002 0.000 0.994 114 E CA 5.059 61.460 56.400 0.002 0.000 0.800 114 E CB -1.276 28.428 29.700 0.007 0.000 0.752 114 E HN -0.094 8.088 8.360 -0.000 0.177 0.447 115 P HA -0.056 4.365 4.420 0.002 0.000 0.239 115 P C -0.082 177.217 177.300 -0.003 0.000 1.184 115 P CA 1.393 64.493 63.100 -0.001 0.000 0.760 115 P CB -0.602 31.096 31.700 -0.004 0.000 0.884 116 L N -3.591 117.629 121.223 -0.005 0.000 2.509 116 L HA 0.005 4.342 4.340 -0.005 0.000 0.222 116 L C 1.105 177.975 176.870 0.001 0.000 1.123 116 L CA 0.579 55.416 54.840 -0.006 0.000 0.856 116 L CB -0.249 41.801 42.059 -0.013 0.000 0.985 116 L HN -0.777 7.229 8.230 -0.006 0.220 0.456 117 K N -1.857 118.545 120.400 0.004 0.000 2.211 117 K HA -0.252 4.075 4.320 0.012 0.000 0.203 117 K C 0.983 177.589 176.600 0.010 0.000 1.050 117 K CA 2.661 58.953 56.287 0.009 0.000 0.945 117 K CB -0.302 32.204 32.500 0.010 0.000 0.732 117 K HN -0.568 7.632 8.250 0.002 0.052 0.451 118 K N -3.143 117.262 120.400 0.008 0.000 2.057 118 K HA -0.232 4.094 4.320 0.009 0.000 0.207 118 K C 0.457 177.064 176.600 0.011 0.000 1.049 118 K CA 1.484 57.776 56.287 0.009 0.000 0.931 118 K CB -0.001 32.503 32.500 0.007 0.000 0.714 118 K HN -0.483 7.742 8.250 0.006 0.029 0.440 119 L N -0.407 120.822 121.223 0.010 0.000 2.485 119 L HA -0.198 4.151 4.340 0.014 0.000 0.279 119 L C -0.255 176.624 176.870 0.016 0.000 1.124 119 L CA 0.426 55.274 54.840 0.013 0.000 0.888 119 L CB -0.684 41.382 42.059 0.011 0.000 1.217 119 L HN -0.883 7.352 8.230 0.008 0.000 0.464 120 E N 1.965 122.176 120.200 0.018 0.000 2.411 120 E HA 0.065 4.429 4.350 0.023 0.000 0.204 120 E C -0.700 175.915 176.600 0.024 0.000 1.059 120 E CA -0.303 56.110 56.400 0.021 0.000 1.112 120 E CB -0.545 29.166 29.700 0.018 0.000 1.168 120 E HN 0.320 8.690 8.360 0.017 0.000 0.445 121 C N -3.142 116.173 119.300 0.025 0.000 3.095 121 C HA 0.015 4.494 4.460 0.031 0.000 0.472 121 C C -0.683 174.324 174.990 0.028 0.000 1.348 121 C CA -0.301 58.735 59.018 0.030 0.000 2.206 121 C CB 1.504 29.263 27.740 0.032 0.000 3.088 121 C HN 0.057 8.204 8.230 0.023 0.097 0.599 122 L N 2.341 123.577 121.223 0.022 0.000 2.852 122 L HA -0.275 4.323 4.340 0.002 -0.257 0.281 122 L C 0.012 176.893 176.870 0.018 0.000 1.110 122 L CA 1.405 56.251 54.840 0.011 0.000 1.030 122 L CB -0.189 41.874 42.059 0.006 0.000 1.405 122 L HN -0.596 7.647 8.230 0.021 0.000 0.464 123 K N 7.728 128.127 120.400 -0.002 0.000 2.202 123 K HA -0.043 4.322 4.320 0.076 0.000 0.201 123 K C -0.656 175.981 176.600 0.061 0.000 1.051 123 K CA 0.856 57.167 56.287 0.039 0.000 0.977 123 K CB 1.528 34.048 32.500 0.034 0.000 0.792 123 K HN -0.123 8.106 8.250 -0.035 0.000 0.469 124 S N -2.790 112.851 115.700 -0.098 0.000 2.526 124 S HA 0.216 4.746 4.470 0.100 0.000 0.293 124 S C -2.338 172.219 174.600 -0.072 0.000 1.092 124 S CA -1.103 57.043 58.200 -0.090 0.000 0.980 124 S CB 1.580 64.574 63.200 -0.344 0.000 1.048 124 S HN -0.767 7.427 8.310 -0.193 0.000 0.483 125 L N 3.384 124.604 121.223 -0.006 0.000 2.518 125 L HA 0.818 5.403 4.340 -0.011 -0.251 0.257 125 L C -2.720 174.139 176.870 -0.019 0.000 0.980 125 L CA -0.167 54.661 54.840 -0.019 0.000 0.837 125 L CB 4.763 46.792 42.059 -0.049 0.000 1.410 125 L HN -0.415 7.842 8.230 0.045 0.000 0.410 126 D N 1.842 122.225 120.400 -0.027 0.000 2.863 126 D HA 0.428 4.911 4.640 -0.262 0.000 0.245 126 D C -1.899 174.299 176.300 -0.169 0.000 1.211 126 D CA 0.060 54.008 54.000 -0.087 0.000 0.888 126 D CB 3.839 44.771 40.800 0.221 0.000 1.483 126 D HN -0.174 8.189 8.370 -0.011 0.000 0.533 127 L N 2.303 123.270 121.223 -0.427 0.000 3.193 127 L HA 0.270 4.694 4.340 -0.138 -0.167 0.305 127 L C -1.815 174.861 176.870 -0.323 0.000 1.299 127 L CA -0.853 53.821 54.840 -0.278 0.000 0.904 127 L CB 0.825 42.752 42.059 -0.220 0.000 1.331 127 L HN -0.244 7.679 8.230 -0.801 -0.172 0.588 128 F N -1.828 118.099 119.950 -0.039 0.000 2.444 128 F HA -0.012 4.459 4.527 -0.094 0.000 0.331 128 F C 1.085 176.849 175.800 -0.061 0.000 1.167 128 F CA 0.237 58.201 58.000 -0.059 0.000 1.262 128 F CB 0.525 39.506 39.000 -0.031 0.000 1.196 128 F HN -0.539 7.693 8.300 -0.114 0.000 0.583 129 N N -0.952 117.823 118.700 0.125 0.000 2.756 129 N HA -0.363 4.394 4.740 0.028 0.000 0.248 129 N C -2.027 173.483 175.510 0.000 0.000 1.062 129 N CA 0.872 53.950 53.050 0.047 0.000 0.696 129 N CB -0.888 37.634 38.487 0.058 0.000 0.946 129 N HN 0.580 9.051 8.380 0.152 0.000 0.548 130 C N -2.824 116.447 119.300 -0.049 0.000 2.783 130 C HA 0.269 4.708 4.460 -0.035 0.000 0.312 130 C C -0.685 174.248 174.990 -0.095 0.000 1.182 130 C CA -0.814 58.165 59.018 -0.065 0.000 1.432 130 C CB 4.042 31.735 27.740 -0.078 0.000 1.933 130 C HN -0.590 7.595 8.230 -0.074 0.000 0.473 131 E N 4.715 124.878 120.200 -0.062 0.000 2.118 131 E HA -0.331 3.981 4.350 -0.063 0.000 0.195 131 E C 1.643 178.193 176.600 -0.084 0.000 0.992 131 E CA 3.540 59.904 56.400 -0.061 0.000 0.804 131 E CB -0.131 29.552 29.700 -0.030 0.000 0.741 131 E HN 0.656 8.993 8.360 -0.039 0.000 0.458 132 V N -2.959 116.906 119.914 -0.082 0.000 2.453 132 V HA -0.345 3.755 4.120 -0.032 0.000 0.252 132 V C 0.075 176.073 176.094 -0.160 0.000 1.068 132 V CA 3.212 65.468 62.300 -0.073 0.000 1.070 132 V CB 0.330 32.122 31.823 -0.051 0.000 0.664 132 V HN -0.649 7.487 8.190 -0.068 0.013 0.461 133 T N -5.379 108.962 114.554 -0.355 0.000 2.929 133 T HA -0.196 3.222 4.350 -1.552 0.000 0.271 133 T C 1.315 175.610 174.700 -0.674 0.000 1.085 133 T CA 2.376 63.929 62.100 -0.912 0.000 1.125 133 T CB -0.124 68.284 68.868 -0.767 0.000 0.874 133 T HN -0.415 7.521 8.240 -0.269 0.142 0.494 134 N N -0.296 118.255 118.700 -0.249 0.000 2.336 134 N HA -0.033 4.658 4.740 -0.082 0.000 0.177 134 N C 0.471 175.991 175.510 0.017 0.000 1.018 134 N CA 1.072 54.070 53.050 -0.088 0.000 0.878 134 N CB 0.590 39.042 38.487 -0.058 0.000 0.997 134 N HN -0.219 7.852 8.380 -0.202 0.187 0.433 135 L N 1.034 122.271 121.223 0.023 0.000 2.654 135 L HA -0.332 4.032 4.340 0.040 0.000 0.309 135 L C -0.539 176.398 176.870 0.111 0.000 1.267 135 L CA 0.684 55.563 54.840 0.064 0.000 0.866 135 L CB 0.161 42.261 42.059 0.067 0.000 1.108 135 L HN -0.843 7.291 8.230 -0.020 0.084 0.516 136 N N 0.861 119.606 118.700 0.075 0.000 2.359 136 N HA -0.206 4.578 4.740 0.073 0.000 0.261 136 N C -0.015 175.539 175.510 0.073 0.000 1.267 136 N CA 1.466 54.557 53.050 0.069 0.000 0.864 136 N CB 0.121 38.633 38.487 0.042 0.000 1.063 136 N HN 0.142 8.554 8.380 0.054 0.000 0.474 137 D N 0.737 121.175 120.400 0.064 0.000 2.737 137 D HA -0.419 4.205 4.640 -0.026 0.000 0.233 137 D C 0.882 177.163 176.300 -0.032 0.000 1.155 137 D CA 1.485 55.486 54.000 0.002 0.000 0.667 137 D CB -1.294 39.504 40.800 -0.003 0.000 1.060 137 D HN 0.395 8.808 8.370 0.073 0.000 0.427 138 Y N -1.553 118.742 120.300 -0.009 0.000 2.181 138 Y HA -0.596 3.935 4.550 -0.032 0.000 0.284 138 Y C 0.453 176.322 175.900 -0.051 0.000 1.179 138 Y CA 2.908 60.988 58.100 -0.034 0.000 1.179 138 Y CB -0.848 37.583 38.460 -0.048 0.000 0.973 138 Y HN -0.514 7.912 8.280 0.263 0.012 0.519 139 R N -0.415 119.402 120.500 -1.137 0.000 2.127 139 R HA -0.437 3.321 4.340 -0.971 0.000 0.238 139 R C 1.923 178.079 176.300 -0.241 0.000 1.134 139 R CA 2.789 58.384 56.100 -0.842 0.000 0.975 139 R CB -0.691 29.217 30.300 -0.653 0.000 0.865 139 R HN 0.362 7.862 8.270 -1.255 0.017 0.447 140 E N -1.193 118.943 120.200 -0.107 0.000 2.190 140 E HA -0.089 4.393 4.350 0.221 0.000 0.191 140 E C 2.022 178.643 176.600 0.035 0.000 0.978 140 E CA 2.146 58.580 56.400 0.056 0.000 0.839 140 E CB 0.026 29.743 29.700 0.028 0.000 0.787 140 E HN 0.181 8.295 8.360 -0.171 0.144 0.473 141 S N -0.041 115.654 115.700 -0.008 0.000 2.469 141 S HA -0.239 4.244 4.470 0.021 0.000 0.238 141 S C 1.549 176.147 174.600 -0.004 0.000 0.998 141 S CA 3.055 61.262 58.200 0.011 0.000 0.957 141 S CB -0.199 63.020 63.200 0.031 0.000 0.764 141 S HN 0.157 8.259 8.310 -0.035 0.188 0.514 142 V N -0.444 119.435 119.914 -0.058 0.000 2.672 142 V HA -0.123 3.959 4.120 -0.063 0.000 0.242 142 V C 1.064 177.098 176.094 -0.099 0.000 1.059 142 V CA 1.652 63.883 62.300 -0.115 0.000 1.081 142 V CB -0.096 31.592 31.823 -0.225 0.000 0.752 142 V HN -0.606 7.473 8.190 -0.093 0.056 0.472 143 F N 0.971 120.894 119.950 -0.044 0.000 2.102 143 F HA -0.286 4.336 4.527 -0.037 -0.117 0.298 143 F C 1.958 177.738 175.800 -0.032 0.000 1.105 143 F CA 3.355 61.329 58.000 -0.043 0.000 1.239 143 F CB -0.452 38.512 39.000 -0.060 0.000 0.991 143 F HN -0.870 7.386 8.300 -0.073 0.000 0.474 144 K N -1.932 118.569 120.400 0.169 0.000 2.113 144 K HA -0.403 3.964 4.320 0.078 0.000 0.208 144 K C 1.217 177.852 176.600 0.060 0.000 1.047 144 K CA 2.724 59.062 56.287 0.086 0.000 0.928 144 K CB -0.421 32.112 32.500 0.055 0.000 0.716 144 K HN -0.103 8.248 8.250 0.168 0.000 0.446 145 L N -1.844 119.407 121.223 0.047 0.000 2.095 145 L HA -0.103 4.252 4.340 0.025 0.000 0.204 145 L C -0.715 176.174 176.870 0.031 0.000 1.080 145 L CA 1.773 56.629 54.840 0.027 0.000 0.759 145 L CB 1.295 43.361 42.059 0.011 0.000 0.914 145 L HN -0.668 7.494 8.230 0.045 0.095 0.439 146 L N -4.260 116.987 121.223 0.039 0.000 2.371 146 L HA 0.446 4.807 4.340 0.035 0.000 0.262 146 L C -1.386 175.546 176.870 0.104 0.000 1.054 146 L CA -2.635 52.232 54.840 0.045 0.000 0.924 146 L CB -0.776 41.288 42.059 0.009 0.000 1.295 146 L HN -0.172 7.972 8.230 0.038 0.109 0.441 147 P HA -0.047 4.439 4.420 0.110 0.000 0.217 147 P C 1.286 178.632 177.300 0.077 0.000 1.151 147 P CA 1.640 64.790 63.100 0.083 0.000 0.828 147 P CB 0.768 32.493 31.700 0.040 0.000 0.788 148 Q N -2.777 117.059 119.800 0.060 0.000 2.226 148 Q HA -0.319 4.044 4.340 0.038 0.000 0.204 148 Q C 0.037 176.081 176.000 0.073 0.000 0.975 148 Q CA 1.290 57.123 55.803 0.050 0.000 0.866 148 Q CB -1.195 27.565 28.738 0.037 0.000 0.915 148 Q HN 0.214 8.515 8.270 0.051 0.000 0.440 149 L N 0.492 121.778 121.223 0.105 0.000 2.540 149 L HA -0.048 4.595 4.340 0.091 -0.248 0.276 149 L C -0.131 176.865 176.870 0.210 0.000 1.212 149 L CA 0.811 55.733 54.840 0.136 0.000 0.893 149 L CB 0.651 42.772 42.059 0.103 0.000 1.138 149 L HN -0.856 7.302 8.230 0.102 0.133 0.491 150 T N 7.445 122.097 114.554 0.164 0.000 2.999 150 T HA 0.054 4.435 4.350 0.051 0.000 0.247 150 T C -0.954 173.763 174.700 0.029 0.000 1.012 150 T CA 2.765 64.916 62.100 0.084 0.000 1.048 150 T CB 1.380 70.276 68.868 0.046 0.000 1.020 150 T HN -0.065 8.262 8.240 0.146 0.000 0.478 151 Y N -0.369 120.011 120.300 0.133 0.000 2.393 151 Y HA 0.120 4.780 4.550 0.183 0.000 0.341 151 Y C -1.296 174.645 175.900 0.068 0.000 0.988 151 Y CA 0.155 58.329 58.100 0.124 0.000 1.078 151 Y CB 3.388 41.882 38.460 0.058 0.000 1.203 151 Y HN -0.135 8.306 8.280 0.268 0.000 0.453 152 L N 3.549 124.916 121.223 0.239 0.000 2.446 152 L HA 0.269 4.573 4.340 -0.059 0.000 0.268 152 L C -1.297 175.631 176.870 0.096 0.000 0.975 152 L CA -0.711 54.132 54.840 0.005 0.000 0.848 152 L CB 3.067 44.923 42.059 -0.338 0.000 1.225 152 L HN 0.915 9.247 8.230 0.340 0.103 0.410 153 D N 3.307 123.714 120.400 0.012 0.000 2.746 153 D HA -0.374 4.209 4.640 -0.268 -0.103 0.236 153 D C 0.387 176.999 176.300 0.519 0.000 1.129 153 D CA 1.687 55.726 54.000 0.064 0.000 0.691 153 D CB -1.392 39.357 40.800 -0.084 0.000 1.077 153 D HN 0.483 8.817 8.370 -0.059 0.000 0.432 154 G N -4.115 104.944 108.800 0.432 0.000 2.990 154 G HA2 -0.511 3.608 3.960 0.264 0.000 0.225 154 G HA3 -0.511 3.827 3.960 0.446 -0.110 0.225 154 G C -0.706 174.543 174.900 0.582 0.000 1.304 154 G CA 0.570 45.923 45.100 0.423 0.000 0.816 154 G HN 0.009 8.570 8.290 0.323 -0.077 0.528 155 Y N 4.158 124.658 120.300 0.333 0.000 2.326 155 Y HA -0.074 4.818 4.550 0.335 -0.141 0.333 155 Y C -0.685 175.391 175.900 0.294 0.000 1.240 155 Y CA -0.839 57.446 58.100 0.308 0.000 1.365 155 Y CB 0.833 39.411 38.460 0.196 0.000 1.289 155 Y HN -0.554 8.020 8.280 0.652 0.097 0.548 156 D N -0.518 119.951 120.400 0.113 0.000 2.539 156 D HA 0.394 4.948 4.640 -0.308 -0.099 0.276 156 D C 1.868 178.124 176.300 -0.074 0.000 1.206 156 D CA -1.369 52.443 54.000 -0.312 0.000 1.081 156 D CB 1.038 41.285 40.800 -0.921 0.000 1.142 156 D HN -0.227 8.141 8.370 0.051 0.032 0.595 157 R N -1.450 118.937 120.500 -0.187 0.000 2.103 157 R HA -0.270 3.906 4.340 -0.273 0.000 0.242 157 R C 1.552 177.764 176.300 -0.147 0.000 1.142 157 R CA 2.972 58.925 56.100 -0.246 0.000 0.960 157 R CB -0.367 29.704 30.300 -0.382 0.000 0.858 157 R HN 0.141 8.235 8.270 -0.293 0.000 0.439 158 E N -3.481 116.637 120.200 -0.138 0.000 2.511 158 E HA -0.078 4.223 4.350 -0.081 0.000 0.196 158 E C -0.623 175.958 176.600 -0.032 0.000 1.066 158 E CA -0.077 56.270 56.400 -0.088 0.000 0.871 158 E CB -0.361 29.280 29.700 -0.097 0.000 0.863 158 E HN -0.360 7.963 8.360 -0.184 -0.073 0.520 159 D N -1.901 118.514 120.400 0.025 0.000 2.835 159 D HA -0.318 4.598 4.640 0.361 -0.060 0.230 159 D C -1.839 174.436 176.300 -0.042 0.000 1.130 159 D CA 1.562 55.675 54.000 0.189 0.000 0.738 159 D CB -1.131 39.791 40.800 0.203 0.000 1.090 159 D HN 0.058 8.200 8.370 0.006 0.232 0.433 160 Q N -2.601 117.041 119.800 -0.263 0.000 2.341 160 Q HA 0.174 4.144 4.340 -0.616 0.000 0.268 160 Q C -0.316 175.349 176.000 -0.559 0.000 1.013 160 Q CA -1.730 53.794 55.803 -0.466 0.000 0.798 160 Q CB 2.220 30.845 28.738 -0.189 0.000 1.253 160 Q HN -0.145 8.402 8.270 -0.147 -0.365 0.457 161 E N 5.790 125.341 120.200 -1.082 0.000 2.537 161 E HA -0.359 3.880 4.350 -0.185 0.000 0.269 161 E C -0.526 176.079 176.600 0.009 0.000 1.038 161 E CA 0.946 57.098 56.400 -0.414 0.000 0.977 161 E CB 0.586 30.206 29.700 -0.134 0.000 0.973 161 E HN 0.499 7.954 8.360 -1.507 0.000 0.456 162 A N 4.487 127.350 122.820 0.071 0.000 2.346 162 A HA 0.094 4.372 4.320 -0.070 0.000 0.252 162 A C -0.869 176.673 177.584 -0.071 0.000 1.089 162 A CA -1.146 50.803 52.037 -0.147 0.000 0.797 162 A CB -0.531 18.163 19.000 -0.510 0.000 1.047 162 A HN -0.157 8.062 8.150 0.115 0.000 0.494 163 P HA 0.124 4.536 4.420 -0.013 0.000 0.282 163 P C -1.157 176.120 177.300 -0.038 0.000 1.286 163 P CA -0.730 62.350 63.100 -0.033 0.000 0.777 163 P CB 1.278 32.968 31.700 -0.017 0.000 1.184 164 D N -3.283 117.102 120.400 -0.025 0.000 2.626 164 D HA 0.031 4.653 4.640 -0.030 0.000 0.274 164 D C 0.378 176.658 176.300 -0.033 0.000 1.045 164 D CA 0.842 54.826 54.000 -0.027 0.000 0.925 164 D CB 0.932 41.721 40.800 -0.019 0.000 1.260 164 D HN 0.237 8.596 8.370 -0.018 0.000 0.490 165 S N -0.360 115.325 115.700 -0.026 0.000 2.715 165 S HA 0.124 4.570 4.470 -0.040 0.000 0.307 165 S C -0.800 173.787 174.600 -0.022 0.000 1.119 165 S CA -0.555 57.628 58.200 -0.029 0.000 0.937 165 S CB 2.184 65.369 63.200 -0.025 0.000 1.150 165 S HN -0.620 7.678 8.310 -0.020 0.000 0.521 166 D N -0.143 120.243 120.400 -0.023 0.000 2.701 166 D HA -0.291 4.339 4.640 -0.017 0.000 0.235 166 D C -1.332 174.965 176.300 -0.005 0.000 1.155 166 D CA 1.150 55.142 54.000 -0.014 0.000 0.649 166 D CB -0.889 39.907 40.800 -0.007 0.000 1.050 166 D HN 0.236 8.588 8.370 -0.030 0.000 0.425 167 A N 0.289 123.102 122.820 -0.012 0.000 3.000 167 A HA 0.080 4.413 4.320 0.021 0.000 0.315 167 A C 0.093 177.692 177.584 0.025 0.000 1.434 167 A CA -0.817 51.225 52.037 0.009 0.000 1.108 167 A CB -0.771 18.229 19.000 -0.000 0.000 1.171 167 A HN -0.082 8.041 8.150 -0.029 0.009 0.524 168 E N 0.000 120.219 120.200 0.032 0.000 2.725 168 E HA 0.000 4.366 4.350 0.027 0.000 0.291 168 E CA 0.000 56.423 56.400 0.038 0.000 0.976 168 E CB 0.000 29.750 29.700 0.083 0.000 0.812 168 E HN 0.000 8.377 8.360 0.028 0.000 0.440