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 2k3o_1_A DATA FIRST_RESID 2 DATA SEQUENCE SYSSAFAQAA SSSLATSSAI SRAFASVSSA SAASSLAYNI GLSAARSLGI DATA SEQUENCE ASDTALAGAL AQAVGGVGAG ASASAYANAI ARAAGQFLAT QGVLNAVNAS DATA SEQUENCE SLGSALANAL SDSAANSAVS GNYLGVSQN 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 2 S HA 0.000 4.355 4.470 -0.192 0.000 0.327 2 S C 0.000 174.468 174.600 -0.219 0.000 1.055 2 S CA 0.000 58.047 58.200 -0.256 0.000 1.107 2 S CB 0.000 63.133 63.200 -0.112 0.000 0.593 3 Y N 3.546 123.867 120.300 0.036 0.000 2.314 3 Y HA -0.297 4.295 4.550 0.070 0.000 0.293 3 Y C 1.343 177.292 175.900 0.082 0.000 1.129 3 Y CA 1.666 59.798 58.100 0.054 0.000 1.201 3 Y CB -0.462 38.015 38.460 0.028 0.000 0.999 3 Y HN 0.323 8.422 8.280 -0.301 0.000 0.541 4 S N -0.144 115.666 115.700 0.183 0.000 2.368 4 S HA -0.400 4.150 4.470 0.133 0.000 0.225 4 S C 1.960 176.666 174.600 0.178 0.000 1.030 4 S CA 3.051 61.338 58.200 0.145 0.000 0.999 4 S CB -0.640 62.608 63.200 0.080 0.000 0.844 4 S HN 0.268 8.669 8.310 0.151 0.000 0.459 5 S N 3.098 118.866 115.700 0.112 0.000 2.402 5 S HA -0.254 4.273 4.470 0.095 0.000 0.229 5 S C 1.833 176.497 174.600 0.106 0.000 1.021 5 S CA 2.570 60.824 58.200 0.090 0.000 0.974 5 S CB -0.409 62.814 63.200 0.038 0.000 0.800 5 S HN 0.092 8.446 8.310 0.073 0.000 0.484 6 A N 2.430 125.324 122.820 0.124 0.000 1.872 6 A HA -0.235 4.134 4.320 0.082 0.000 0.214 6 A C 1.077 178.765 177.584 0.174 0.000 1.187 6 A CA 2.776 54.890 52.037 0.129 0.000 0.614 6 A CB -0.668 18.413 19.000 0.136 0.000 0.826 6 A HN -0.540 7.681 8.150 0.119 0.000 0.442 7 F N 0.896 120.892 119.950 0.078 0.000 2.095 7 F HA -0.406 4.404 4.527 0.065 -0.244 0.298 7 F C 1.427 177.261 175.800 0.057 0.000 1.104 7 F CA 3.569 61.611 58.000 0.070 0.000 1.232 7 F CB 0.216 39.265 39.000 0.082 0.000 0.987 7 F HN 0.174 8.707 8.300 0.389 0.000 0.475 8 A N -2.429 120.546 122.820 0.258 0.000 2.015 8 A HA -0.426 3.956 4.320 0.103 0.000 0.219 8 A C 2.174 179.782 177.584 0.040 0.000 1.163 8 A CA 2.960 55.077 52.037 0.133 0.000 0.646 8 A CB -0.800 18.298 19.000 0.164 0.000 0.806 8 A HN 0.486 8.848 8.150 0.353 0.000 0.448 9 Q N -0.235 119.588 119.800 0.039 0.000 2.016 9 Q HA -0.365 3.985 4.340 0.016 0.000 0.200 9 Q C 2.408 178.395 176.000 -0.020 0.000 0.978 9 Q CA 3.201 59.012 55.803 0.014 0.000 0.833 9 Q CB -0.048 28.704 28.738 0.023 0.000 0.895 9 Q HN -0.139 8.080 8.270 0.072 0.095 0.427 10 A N -0.478 122.312 122.820 -0.050 0.000 1.898 10 A HA -0.282 4.007 4.320 -0.053 0.000 0.216 10 A C 1.695 179.199 177.584 -0.133 0.000 1.181 10 A CA 3.050 55.036 52.037 -0.086 0.000 0.620 10 A CB -0.614 18.327 19.000 -0.099 0.000 0.819 10 A HN -0.289 7.840 8.150 -0.034 0.000 0.442 11 A N -1.453 121.232 122.820 -0.225 0.000 1.883 11 A HA -0.329 3.959 4.320 -0.219 -0.100 0.217 11 A C 1.890 179.430 177.584 -0.074 0.000 1.186 11 A CA 2.955 54.864 52.037 -0.213 0.000 0.624 11 A CB -0.820 17.984 19.000 -0.326 0.000 0.822 11 A HN 0.450 8.430 8.150 -0.284 0.000 0.444 12 S N -1.412 114.268 115.700 -0.033 0.000 2.368 12 S HA -0.456 4.034 4.470 0.034 0.000 0.225 12 S C 2.055 176.658 174.600 0.005 0.000 1.030 12 S CA 3.294 61.500 58.200 0.010 0.000 0.999 12 S CB -0.412 62.800 63.200 0.021 0.000 0.844 12 S HN 0.080 8.249 8.310 -0.040 0.118 0.459 13 S N 1.776 117.469 115.700 -0.011 0.000 2.365 13 S HA -0.373 4.098 4.470 0.001 0.000 0.225 13 S C 2.420 177.015 174.600 -0.009 0.000 1.039 13 S CA 3.405 61.600 58.200 -0.009 0.000 1.033 13 S CB -0.221 62.970 63.200 -0.016 0.000 0.887 13 S HN 0.080 8.271 8.310 -0.022 0.106 0.447 14 S N 2.269 117.955 115.700 -0.023 0.000 2.387 14 S HA -0.240 4.221 4.470 -0.015 0.000 0.226 14 S C 2.140 176.739 174.600 -0.002 0.000 1.026 14 S CA 3.249 61.438 58.200 -0.020 0.000 0.972 14 S CB 0.275 63.451 63.200 -0.040 0.000 0.814 14 S HN -0.442 7.844 8.310 -0.040 0.000 0.477 15 L N 0.427 121.658 121.223 0.012 0.000 2.141 15 L HA -0.309 4.054 4.340 0.038 0.000 0.209 15 L C 0.888 177.799 176.870 0.067 0.000 1.094 15 L CA 2.853 57.724 54.840 0.051 0.000 0.763 15 L CB -0.073 42.041 42.059 0.092 0.000 0.908 15 L HN 0.166 8.287 8.230 -0.000 0.109 0.437 16 A N -4.058 118.794 122.820 0.054 0.000 1.968 16 A HA -0.221 4.143 4.320 0.074 0.000 0.217 16 A C 0.998 178.603 177.584 0.035 0.000 1.169 16 A CA 2.109 54.178 52.037 0.052 0.000 0.638 16 A CB 0.040 19.064 19.000 0.040 0.000 0.812 16 A HN 0.054 8.120 8.150 0.041 0.109 0.446 17 T N -2.015 112.551 114.554 0.021 0.000 3.088 17 T HA -0.138 4.220 4.350 0.014 0.000 0.259 17 T C 0.275 174.979 174.700 0.008 0.000 1.122 17 T CA 1.258 63.365 62.100 0.012 0.000 1.095 17 T CB 0.027 68.897 68.868 0.004 0.000 0.930 17 T HN -0.643 7.607 8.240 0.017 0.000 0.508 18 S N 1.862 117.568 115.700 0.009 0.000 3.483 18 S HA 0.001 4.466 4.470 -0.009 0.000 0.274 18 S C 0.349 174.948 174.600 -0.003 0.000 1.289 18 S CA -1.625 56.573 58.200 -0.003 0.000 0.938 18 S CB -0.899 62.293 63.200 -0.013 0.000 1.453 18 S HN -0.614 7.540 8.310 0.018 0.166 0.494 19 S N 8.895 124.594 115.700 -0.001 0.000 2.420 19 S HA -0.425 4.052 4.470 0.012 0.000 0.237 19 S C 1.316 175.903 174.600 -0.021 0.000 1.023 19 S CA 3.039 61.238 58.200 -0.001 0.000 0.991 19 S CB -0.160 63.040 63.200 0.000 0.000 0.792 19 S HN -0.122 8.188 8.310 -0.000 0.000 0.488 20 A N 0.893 123.692 122.820 -0.035 0.000 1.930 20 A HA -0.247 4.046 4.320 -0.044 0.000 0.217 20 A C 1.599 179.117 177.584 -0.111 0.000 1.175 20 A CA 2.640 54.644 52.037 -0.054 0.000 0.627 20 A CB -0.865 18.108 19.000 -0.045 0.000 0.815 20 A HN 0.180 8.283 8.150 -0.029 0.030 0.443 21 I N -1.565 118.922 120.570 -0.139 0.000 2.286 21 I HA -0.432 3.478 4.170 -0.433 0.000 0.245 21 I C 1.614 177.538 176.117 -0.323 0.000 1.104 21 I CA 2.846 63.964 61.300 -0.303 0.000 1.397 21 I CB -0.861 37.025 38.000 -0.190 0.000 1.072 21 I HN -0.384 7.672 8.210 -0.084 0.104 0.417 22 S N 0.468 116.135 115.700 -0.056 0.000 2.359 22 S HA -0.422 4.191 4.470 0.237 0.000 0.224 22 S C 2.257 176.871 174.600 0.024 0.000 1.035 22 S CA 3.745 61.990 58.200 0.076 0.000 1.018 22 S CB -0.258 62.996 63.200 0.089 0.000 0.876 22 S HN -0.203 8.091 8.310 -0.027 0.000 0.448 23 R N 0.249 120.728 120.500 -0.036 0.000 2.096 23 R HA -0.308 4.018 4.340 -0.023 0.000 0.235 23 R C 2.099 178.338 176.300 -0.102 0.000 1.127 23 R CA 3.096 59.166 56.100 -0.051 0.000 0.968 23 R CB -0.107 30.164 30.300 -0.048 0.000 0.861 23 R HN 0.117 8.257 8.270 -0.040 0.107 0.440 24 A N 0.634 123.353 122.820 -0.169 0.000 1.892 24 A HA -0.254 4.014 4.320 -0.087 0.000 0.218 24 A C 2.217 179.694 177.584 -0.178 0.000 1.188 24 A CA 3.107 55.033 52.037 -0.186 0.000 0.631 24 A CB -0.577 18.246 19.000 -0.295 0.000 0.822 24 A HN 0.012 7.942 8.150 -0.189 0.106 0.447 25 F N -3.274 116.632 119.950 -0.074 0.000 2.325 25 F HA -0.195 4.155 4.527 -0.296 0.000 0.299 25 F C 1.650 177.410 175.800 -0.067 0.000 1.090 25 F CA 1.194 59.087 58.000 -0.179 0.000 1.392 25 F CB -0.669 38.206 39.000 -0.208 0.000 1.053 25 F HN -0.281 7.730 8.300 -0.481 0.000 0.521 26 A N -2.941 119.961 122.820 0.135 0.000 2.021 26 A HA -0.108 4.287 4.320 0.125 0.000 0.216 26 A C 0.879 178.464 177.584 0.001 0.000 1.163 26 A CA 1.652 53.740 52.037 0.084 0.000 0.676 26 A CB -0.326 18.716 19.000 0.069 0.000 0.818 26 A HN -0.205 8.010 8.150 0.108 0.000 0.453 27 S N -0.585 115.070 115.700 -0.076 0.000 2.355 27 S HA -0.116 4.275 4.470 -0.132 0.000 0.222 27 S C 1.186 175.697 174.600 -0.149 0.000 1.031 27 S CA 2.050 60.150 58.200 -0.167 0.000 0.993 27 S CB 0.865 63.851 63.200 -0.357 0.000 0.859 27 S HN -0.024 8.236 8.310 -0.084 0.000 0.453 28 V N -0.323 119.521 119.914 -0.118 0.000 2.843 28 V HA -0.050 4.033 4.120 -0.062 0.000 0.305 28 V C -0.836 175.262 176.094 0.008 0.000 1.065 28 V CA 0.310 62.585 62.300 -0.041 0.000 1.116 28 V CB 0.427 32.262 31.823 0.020 0.000 0.968 28 V HN -0.868 7.253 8.190 -0.114 0.000 0.487 29 S N 1.653 117.363 115.700 0.017 0.000 2.900 29 S HA 0.146 4.644 4.470 0.047 0.000 0.253 29 S C -0.843 173.781 174.600 0.040 0.000 1.029 29 S CA -0.677 57.542 58.200 0.031 0.000 1.096 29 S CB 0.253 63.462 63.200 0.015 0.000 1.067 29 S HN 0.091 8.406 8.310 0.009 0.000 0.610 30 S N 0.843 116.570 115.700 0.046 0.000 2.548 30 S HA 0.254 4.752 4.470 0.046 0.000 0.276 30 S C -0.564 174.072 174.600 0.060 0.000 1.129 30 S CA -0.999 57.230 58.200 0.047 0.000 0.931 30 S CB 1.880 65.102 63.200 0.036 0.000 1.068 30 S HN -0.688 7.649 8.310 0.046 0.000 0.480 31 A N 5.553 128.411 122.820 0.064 0.000 1.978 31 A HA -0.228 4.152 4.320 0.099 0.000 0.220 31 A C 1.619 179.238 177.584 0.058 0.000 1.170 31 A CA 2.727 54.809 52.037 0.074 0.000 0.636 31 A CB -0.467 18.574 19.000 0.069 0.000 0.810 31 A HN 0.668 8.852 8.150 0.056 0.000 0.448 32 S N -1.225 114.500 115.700 0.042 0.000 2.406 32 S HA -0.126 4.359 4.470 0.025 0.000 0.228 32 S C 2.112 176.737 174.600 0.041 0.000 1.020 32 S CA 2.546 60.764 58.200 0.030 0.000 0.965 32 S CB -0.184 63.026 63.200 0.016 0.000 0.798 32 S HN 0.288 8.613 8.310 0.038 0.007 0.488 33 A N 1.823 124.675 122.820 0.054 0.000 1.897 33 A HA -0.113 4.256 4.320 0.081 0.000 0.215 33 A C 1.478 179.122 177.584 0.100 0.000 1.181 33 A CA 2.670 54.754 52.037 0.078 0.000 0.620 33 A CB -0.859 18.183 19.000 0.071 0.000 0.821 33 A HN -0.447 7.621 8.150 0.050 0.113 0.443 34 A N -0.708 122.159 122.820 0.078 0.000 1.873 34 A HA -0.383 3.994 4.320 0.095 0.000 0.215 34 A C 1.701 179.336 177.584 0.085 0.000 1.186 34 A CA 3.160 55.235 52.037 0.063 0.000 0.616 34 A CB -0.392 18.599 19.000 -0.014 0.000 0.823 34 A HN 0.380 8.569 8.150 0.066 0.000 0.442 35 S N -1.692 114.055 115.700 0.079 0.000 2.383 35 S HA -0.377 4.158 4.470 0.108 0.000 0.227 35 S C 2.306 176.970 174.600 0.106 0.000 1.026 35 S CA 3.117 61.371 58.200 0.090 0.000 0.981 35 S CB -0.149 63.089 63.200 0.063 0.000 0.818 35 S HN 0.314 8.554 8.310 0.069 0.112 0.472 36 S N 2.641 118.389 115.700 0.080 0.000 2.383 36 S HA -0.217 4.309 4.470 0.093 0.000 0.227 36 S C 2.011 176.678 174.600 0.112 0.000 1.026 36 S CA 2.899 61.151 58.200 0.087 0.000 0.981 36 S CB -0.082 63.146 63.200 0.046 0.000 0.818 36 S HN -0.315 7.920 8.310 0.062 0.112 0.472 37 L N 1.124 122.407 121.223 0.101 0.000 2.017 37 L HA -0.314 3.993 4.340 -0.054 0.000 0.208 37 L C 0.831 177.735 176.870 0.058 0.000 1.073 37 L CA 3.574 58.443 54.840 0.049 0.000 0.745 37 L CB -0.686 41.460 42.059 0.145 0.000 0.894 37 L HN 0.046 8.350 8.230 0.122 0.000 0.432 38 A N -1.520 121.374 122.820 0.124 0.000 1.972 38 A HA -0.327 4.063 4.320 0.116 0.000 0.219 38 A C 2.028 179.683 177.584 0.118 0.000 1.169 38 A CA 2.782 54.899 52.037 0.133 0.000 0.635 38 A CB -0.975 18.125 19.000 0.165 0.000 0.810 38 A HN 0.034 8.269 8.150 0.142 0.000 0.446 39 Y N 0.552 120.856 120.300 0.007 0.000 2.133 39 Y HA -0.368 4.319 4.550 -0.009 -0.142 0.287 39 Y C 1.607 177.486 175.900 -0.034 0.000 1.134 39 Y CA 3.854 61.947 58.100 -0.010 0.000 1.133 39 Y CB 0.288 38.745 38.460 -0.004 0.000 0.987 39 Y HN 0.180 8.433 8.280 0.258 0.181 0.502 40 N N -0.806 117.934 118.700 0.066 0.000 2.043 40 N HA -0.344 4.359 4.740 -0.062 0.000 0.193 40 N C 2.449 177.892 175.510 -0.111 0.000 1.037 40 N CA 3.329 56.351 53.050 -0.046 0.000 0.851 40 N CB -0.103 38.349 38.487 -0.058 0.000 1.027 40 N HN 0.003 8.475 8.380 0.153 0.000 0.422 41 I N -4.289 116.223 120.570 -0.097 0.000 2.493 41 I HA -0.264 3.841 4.170 -0.109 0.000 0.254 41 I C 1.567 177.627 176.117 -0.095 0.000 1.160 41 I CA 3.144 64.386 61.300 -0.097 0.000 1.445 41 I CB -0.876 37.074 38.000 -0.085 0.000 1.086 41 I HN 0.365 8.531 8.210 -0.074 0.000 0.433 42 G N 0.499 109.235 108.800 -0.107 0.000 2.394 42 G HA2 -0.221 3.678 3.960 -0.101 0.000 0.215 42 G HA3 -0.221 3.730 3.960 -0.147 -0.080 0.215 42 G C 0.984 175.757 174.900 -0.212 0.000 1.165 42 G CA 1.921 46.936 45.100 -0.141 0.000 0.784 42 G HN -0.505 7.640 8.290 -0.087 0.093 0.535 43 L N 1.362 122.414 121.223 -0.284 0.000 2.046 43 L HA -0.464 3.705 4.340 -0.286 0.000 0.208 43 L C 2.255 179.025 176.870 -0.168 0.000 1.077 43 L CA 3.282 57.960 54.840 -0.271 0.000 0.747 43 L CB -0.360 41.514 42.059 -0.309 0.000 0.896 43 L HN 0.352 8.391 8.230 -0.319 0.000 0.432 44 S N -0.704 114.914 115.700 -0.136 0.000 2.356 44 S HA -0.451 3.965 4.470 -0.089 0.000 0.223 44 S C 1.687 176.235 174.600 -0.087 0.000 1.032 44 S CA 3.650 61.791 58.200 -0.099 0.000 1.005 44 S CB -0.241 62.905 63.200 -0.090 0.000 0.867 44 S HN -0.447 7.776 8.310 -0.146 0.000 0.449 45 A N 1.240 124.008 122.820 -0.088 0.000 1.902 45 A HA -0.329 3.959 4.320 -0.053 0.000 0.217 45 A C 1.651 179.188 177.584 -0.079 0.000 1.181 45 A CA 3.028 55.023 52.037 -0.069 0.000 0.623 45 A CB -0.666 18.301 19.000 -0.055 0.000 0.818 45 A HN -0.108 7.984 8.150 -0.097 0.000 0.443 46 A N -1.797 120.952 122.820 -0.118 0.000 1.902 46 A HA -0.331 3.910 4.320 -0.132 0.000 0.217 46 A C 2.243 179.769 177.584 -0.097 0.000 1.181 46 A CA 3.054 55.010 52.037 -0.136 0.000 0.623 46 A CB -0.806 18.073 19.000 -0.201 0.000 0.818 46 A HN 0.380 8.337 8.150 -0.139 0.110 0.443 47 R N -2.083 118.363 120.500 -0.089 0.000 2.075 47 R HA -0.310 3.995 4.340 -0.059 0.000 0.232 47 R C 2.984 179.255 176.300 -0.048 0.000 1.126 47 R CA 3.044 59.105 56.100 -0.065 0.000 0.963 47 R CB 0.050 30.311 30.300 -0.065 0.000 0.858 47 R HN 0.103 8.310 8.270 -0.105 0.000 0.435 48 S N 0.309 115.981 115.700 -0.047 0.000 2.399 48 S HA -0.250 4.202 4.470 -0.030 0.000 0.231 48 S C 1.671 176.256 174.600 -0.025 0.000 1.022 48 S CA 2.738 60.917 58.200 -0.034 0.000 0.983 48 S CB -0.010 63.170 63.200 -0.033 0.000 0.803 48 S HN -0.218 8.058 8.310 -0.056 0.000 0.480 49 L N -2.190 119.016 121.223 -0.028 0.000 2.509 49 L HA 0.022 4.359 4.340 -0.006 0.000 0.222 49 L C 0.765 177.625 176.870 -0.016 0.000 1.123 49 L CA 0.588 55.418 54.840 -0.016 0.000 0.856 49 L CB 0.543 42.593 42.059 -0.014 0.000 0.985 49 L HN -0.212 7.994 8.230 -0.041 0.000 0.456 50 G N -1.946 106.839 108.800 -0.025 0.000 2.130 50 G HA2 -0.380 3.568 3.960 -0.020 0.000 0.216 50 G HA3 -0.380 3.575 3.960 -0.009 0.000 0.216 50 G C 0.104 174.996 174.900 -0.014 0.000 0.999 50 G CA -0.063 45.027 45.100 -0.017 0.000 0.686 50 G HN -0.495 7.630 8.290 -0.035 0.145 0.515 51 I N 1.472 122.024 120.570 -0.029 0.000 2.618 51 I HA -0.139 4.040 4.170 0.016 0.000 0.284 51 I C 0.582 176.696 176.117 -0.004 0.000 1.146 51 I CA -0.132 61.156 61.300 -0.020 0.000 1.425 51 I CB 0.423 38.366 38.000 -0.095 0.000 1.383 51 I HN -0.378 7.802 8.210 -0.049 0.000 0.562 52 A N 7.562 130.403 122.820 0.035 0.000 2.235 52 A HA -0.067 4.264 4.320 0.017 0.000 0.208 52 A C -0.192 177.419 177.584 0.045 0.000 1.172 52 A CA 1.557 53.615 52.037 0.035 0.000 0.786 52 A CB -0.408 18.618 19.000 0.043 0.000 0.804 52 A HN 0.240 8.426 8.150 0.061 0.000 0.479 53 S N -1.160 114.572 115.700 0.053 0.000 2.539 53 S HA 0.106 4.606 4.470 0.051 0.000 0.185 53 S C -0.227 174.371 174.600 -0.004 0.000 1.181 53 S CA -1.118 57.123 58.200 0.070 0.000 1.216 53 S CB -0.098 63.206 63.200 0.174 0.000 1.476 53 S HN -0.412 7.836 8.310 0.037 0.084 0.395 54 D N 4.366 124.728 120.400 -0.064 0.000 2.133 54 D HA -0.340 4.180 4.640 -0.201 0.000 0.195 54 D C 1.520 177.709 176.300 -0.185 0.000 0.997 54 D CA 3.790 57.700 54.000 -0.150 0.000 0.840 54 D CB -0.217 40.498 40.800 -0.141 0.000 0.947 54 D HN 0.690 9.035 8.370 -0.041 0.000 0.452 55 T N -4.224 110.274 114.554 -0.094 0.000 2.803 55 T HA -0.277 3.993 4.350 -0.133 0.000 0.269 55 T C 1.473 176.223 174.700 0.084 0.000 1.052 55 T CA 2.782 64.878 62.100 -0.006 0.000 1.136 55 T CB -0.315 68.619 68.868 0.110 0.000 0.864 55 T HN -0.004 8.208 8.240 -0.046 0.000 0.467 56 A N 1.577 124.446 122.820 0.082 0.000 1.903 56 A HA -0.071 4.365 4.320 0.192 0.000 0.213 56 A C 1.610 179.274 177.584 0.133 0.000 1.185 56 A CA 2.473 54.620 52.037 0.183 0.000 0.628 56 A CB -0.636 18.541 19.000 0.294 0.000 0.830 56 A HN -0.381 7.664 8.150 0.057 0.139 0.446 57 L N -0.387 120.696 121.223 -0.233 0.000 2.027 57 L HA -0.395 3.583 4.340 -0.603 0.000 0.206 57 L C 1.388 178.120 176.870 -0.230 0.000 1.074 57 L CA 3.345 57.830 54.840 -0.591 0.000 0.745 57 L CB 0.087 41.503 42.059 -1.072 0.000 0.898 57 L HN -0.422 7.656 8.230 -0.253 0.000 0.433 58 A N -2.415 120.266 122.820 -0.231 0.000 1.972 58 A HA -0.247 3.979 4.320 -0.156 0.000 0.219 58 A C 2.074 179.713 177.584 0.093 0.000 1.169 58 A CA 2.963 54.872 52.037 -0.213 0.000 0.635 58 A CB -0.833 17.785 19.000 -0.637 0.000 0.810 58 A HN 0.460 8.436 8.150 -0.290 0.000 0.446 59 G N -2.097 106.833 108.800 0.218 0.000 2.402 59 G HA2 -0.358 3.859 3.960 0.428 0.000 0.216 59 G HA3 -0.358 3.841 3.960 0.283 -0.069 0.216 59 G C 0.741 175.754 174.900 0.189 0.000 1.162 59 G CA 1.503 46.790 45.100 0.311 0.000 0.777 59 G HN -0.306 7.950 8.290 0.113 0.102 0.539 60 A N 2.296 125.211 122.820 0.158 0.000 1.933 60 A HA -0.190 4.214 4.320 0.140 0.000 0.218 60 A C 2.159 179.817 177.584 0.123 0.000 1.175 60 A CA 2.870 54.997 52.037 0.149 0.000 0.628 60 A CB -0.761 18.365 19.000 0.209 0.000 0.814 60 A HN -0.006 8.234 8.150 0.150 0.000 0.444 61 L N -2.543 118.742 121.223 0.103 0.000 2.093 61 L HA -0.402 4.004 4.340 0.109 0.000 0.208 61 L C 2.130 179.078 176.870 0.131 0.000 1.085 61 L CA 2.877 57.781 54.840 0.107 0.000 0.755 61 L CB -0.647 41.458 42.059 0.077 0.000 0.904 61 L HN -0.061 8.212 8.230 0.073 0.000 0.435 62 A N -0.126 122.792 122.820 0.163 0.000 1.877 62 A HA -0.364 4.146 4.320 0.147 -0.102 0.216 62 A C 2.294 179.942 177.584 0.107 0.000 1.186 62 A CA 3.052 55.180 52.037 0.153 0.000 0.620 62 A CB -0.730 18.384 19.000 0.190 0.000 0.822 62 A HN 0.366 8.633 8.150 0.195 0.000 0.443 63 Q N -1.619 118.241 119.800 0.101 0.000 2.167 63 Q HA -0.371 4.009 4.340 0.066 0.000 0.202 63 Q C 2.631 178.678 176.000 0.078 0.000 0.970 63 Q CA 2.739 58.590 55.803 0.079 0.000 0.855 63 Q CB 0.004 28.787 28.738 0.075 0.000 0.911 63 Q HN -0.039 8.302 8.270 0.118 0.000 0.438 64 A N 0.375 123.249 122.820 0.090 0.000 1.858 64 A HA -0.295 4.067 4.320 0.070 0.000 0.216 64 A C 1.975 179.614 177.584 0.091 0.000 1.190 64 A CA 3.240 55.328 52.037 0.085 0.000 0.617 64 A CB -0.582 18.476 19.000 0.097 0.000 0.827 64 A HN 0.064 8.197 8.150 0.101 0.077 0.443 65 V N -1.895 118.087 119.914 0.114 0.000 2.358 65 V HA -0.408 3.849 4.120 0.228 0.000 0.246 65 V C 2.193 178.381 176.094 0.158 0.000 1.047 65 V CA 3.502 65.897 62.300 0.158 0.000 1.035 65 V CB -0.584 31.300 31.823 0.102 0.000 0.658 65 V HN -0.089 8.169 8.190 0.113 0.000 0.452 66 G N -2.205 106.659 108.800 0.107 0.000 2.470 66 G HA2 -0.247 3.769 3.960 0.094 0.000 0.220 66 G HA3 -0.247 3.753 3.960 0.067 0.000 0.220 66 G C 0.514 175.451 174.900 0.062 0.000 1.121 66 G CA 1.854 47.004 45.100 0.083 0.000 0.766 66 G HN 0.159 8.507 8.290 0.098 0.000 0.553 67 G N -0.528 108.305 108.800 0.054 0.000 2.422 67 G HA2 -0.167 3.808 3.960 0.025 0.000 0.218 67 G HA3 -0.167 3.810 3.960 0.029 0.000 0.218 67 G C 0.793 175.695 174.900 0.004 0.000 1.140 67 G CA 1.116 46.233 45.100 0.029 0.000 0.775 67 G HN -0.512 7.676 8.290 0.066 0.142 0.545 68 V N 0.818 120.726 119.914 -0.010 0.000 2.535 68 V HA -0.059 4.013 4.120 -0.079 0.000 0.246 68 V C 0.972 177.041 176.094 -0.041 0.000 1.045 68 V CA 0.906 63.159 62.300 -0.078 0.000 1.058 68 V CB 0.463 32.149 31.823 -0.229 0.000 0.689 68 V HN -0.694 7.511 8.190 0.024 0.000 0.461 69 G N 0.334 109.163 108.800 0.048 0.000 2.829 69 G HA2 -0.310 3.719 3.960 0.114 0.000 0.628 69 G HA3 -0.310 3.679 3.960 0.048 0.000 0.628 69 G C -1.459 173.527 174.900 0.143 0.000 1.412 69 G CA -0.380 44.773 45.100 0.089 0.000 0.864 69 G HN -0.500 7.844 8.290 0.090 0.000 0.544 70 A N 1.567 124.476 122.820 0.150 0.000 2.448 70 A HA -0.116 4.397 4.320 0.321 0.000 0.239 70 A C 1.308 178.965 177.584 0.121 0.000 1.080 70 A CA 0.349 52.497 52.037 0.184 0.000 0.779 70 A CB 0.271 19.341 19.000 0.117 0.000 1.026 70 A HN 0.017 8.233 8.150 0.109 0.000 0.499 71 G N -0.246 108.644 108.800 0.149 0.000 2.326 71 G HA2 -0.355 3.662 3.960 0.094 0.000 0.286 71 G HA3 -0.355 3.633 3.960 0.047 0.000 0.286 71 G C -1.341 173.561 174.900 0.004 0.000 1.096 71 G CA -0.189 44.956 45.100 0.076 0.000 1.003 71 G HN 0.416 8.841 8.290 0.225 0.000 0.503 72 A N 0.099 122.898 122.820 -0.035 0.000 2.527 72 A HA 0.254 4.471 4.320 -0.173 0.000 0.293 72 A C -1.180 176.291 177.584 -0.189 0.000 1.117 72 A CA -0.871 51.010 52.037 -0.260 0.000 0.723 72 A CB 2.173 20.780 19.000 -0.654 0.000 1.313 72 A HN -0.405 7.828 8.150 0.138 0.000 0.411 73 S N -0.644 114.939 115.700 -0.194 0.000 2.568 73 S HA -0.147 4.341 4.470 0.029 0.000 0.282 73 S C 1.544 176.146 174.600 0.003 0.000 1.338 73 S CA -1.043 57.122 58.200 -0.059 0.000 1.045 73 S CB 1.039 64.203 63.200 -0.059 0.000 0.873 73 S HN 0.092 8.268 8.310 -0.223 0.000 0.516 74 A N 7.110 130.050 122.820 0.200 0.000 1.978 74 A HA -0.330 4.341 4.320 0.584 0.000 0.220 74 A C 1.698 179.401 177.584 0.199 0.000 1.170 74 A CA 2.640 54.892 52.037 0.357 0.000 0.636 74 A CB -0.360 18.859 19.000 0.364 0.000 0.810 74 A HN 0.880 9.134 8.150 0.172 0.000 0.448 75 S N -1.965 113.786 115.700 0.086 0.000 2.383 75 S HA -0.386 4.129 4.470 0.075 0.000 0.227 75 S C 1.699 176.288 174.600 -0.018 0.000 1.026 75 S CA 2.902 61.128 58.200 0.042 0.000 0.981 75 S CB -0.355 62.856 63.200 0.019 0.000 0.818 75 S HN -0.184 8.145 8.310 0.067 0.021 0.472 76 A N 1.679 124.429 122.820 -0.117 0.000 1.873 76 A HA -0.216 4.027 4.320 -0.128 0.000 0.215 76 A C 2.181 179.638 177.584 -0.212 0.000 1.186 76 A CA 2.847 54.759 52.037 -0.208 0.000 0.616 76 A CB -0.934 17.858 19.000 -0.347 0.000 0.823 76 A HN -0.642 7.331 8.150 -0.132 0.098 0.442 77 Y N -1.774 118.348 120.300 -0.296 0.000 2.200 77 Y HA -0.376 3.964 4.550 -0.351 0.000 0.290 77 Y C 2.266 178.025 175.900 -0.235 0.000 1.137 77 Y CA 2.965 60.772 58.100 -0.488 0.000 1.163 77 Y CB -0.729 36.879 38.460 -1.420 0.000 0.988 77 Y HN -0.535 7.504 8.280 -0.403 0.000 0.518 78 A N -1.397 121.482 122.820 0.099 0.000 1.902 78 A HA -0.440 4.040 4.320 0.267 0.000 0.217 78 A C 1.911 179.568 177.584 0.121 0.000 1.181 78 A CA 3.115 55.267 52.037 0.190 0.000 0.623 78 A CB -0.993 18.136 19.000 0.214 0.000 0.818 78 A HN 0.426 8.632 8.150 0.094 0.000 0.443 79 N N -1.122 117.623 118.700 0.074 0.000 2.142 79 N HA -0.338 4.453 4.740 0.084 0.000 0.186 79 N C 1.670 177.225 175.510 0.075 0.000 1.023 79 N CA 3.486 56.575 53.050 0.067 0.000 0.852 79 N CB 0.190 38.696 38.487 0.032 0.000 0.998 79 N HN 0.020 8.323 8.380 0.050 0.107 0.424 80 A N 0.688 123.540 122.820 0.053 0.000 1.877 80 A HA -0.280 4.074 4.320 0.056 0.000 0.216 80 A C 2.267 179.912 177.584 0.102 0.000 1.186 80 A CA 3.109 55.184 52.037 0.062 0.000 0.620 80 A CB -0.647 18.377 19.000 0.039 0.000 0.822 80 A HN -0.086 8.078 8.150 0.023 0.000 0.443 81 I N -1.126 119.520 120.570 0.125 0.000 2.179 81 I HA -0.651 3.602 4.170 0.140 0.000 0.242 81 I C 1.579 177.809 176.117 0.188 0.000 1.088 81 I CA 4.477 65.870 61.300 0.154 0.000 1.357 81 I CB -0.064 38.047 38.000 0.185 0.000 1.051 81 I HN 0.172 8.453 8.210 0.118 0.000 0.409 82 A N -1.742 121.203 122.820 0.208 0.000 2.015 82 A HA -0.220 4.385 4.320 0.474 0.000 0.219 82 A C 1.970 179.748 177.584 0.323 0.000 1.163 82 A CA 3.063 55.295 52.037 0.324 0.000 0.646 82 A CB -0.815 18.315 19.000 0.216 0.000 0.806 82 A HN 0.376 8.628 8.150 0.170 0.000 0.448 83 R N -1.910 118.704 120.500 0.191 0.000 2.093 83 R HA -0.243 4.182 4.340 0.142 0.000 0.224 83 R C 1.671 178.032 176.300 0.102 0.000 1.101 83 R CA 3.045 59.224 56.100 0.133 0.000 0.979 83 R CB -0.010 30.346 30.300 0.094 0.000 0.877 83 R HN 0.308 8.571 8.270 0.158 0.102 0.441 84 A N -0.348 122.542 122.820 0.115 0.000 1.874 84 A HA -0.124 4.259 4.320 0.104 0.000 0.214 84 A C 1.903 179.563 177.584 0.127 0.000 1.189 84 A CA 2.615 54.721 52.037 0.115 0.000 0.615 84 A CB -0.760 18.309 19.000 0.116 0.000 0.830 84 A HN 0.141 8.367 8.150 0.126 0.000 0.443 85 A N -1.910 120.982 122.820 0.120 0.000 1.892 85 A HA -0.356 3.997 4.320 0.055 0.000 0.218 85 A C 1.933 179.453 177.584 -0.105 0.000 1.188 85 A CA 3.322 55.404 52.037 0.074 0.000 0.631 85 A CB -0.784 18.336 19.000 0.201 0.000 0.822 85 A HN 0.621 8.861 8.150 0.149 0.000 0.447 86 G N -2.054 106.637 108.800 -0.182 0.000 2.476 86 G HA2 -0.447 2.916 3.960 -0.995 0.000 0.218 86 G HA3 -0.447 3.474 3.960 -0.170 -0.063 0.218 86 G C 1.636 176.430 174.900 -0.177 0.000 1.164 86 G CA 2.013 46.880 45.100 -0.389 0.000 0.768 86 G HN -0.017 8.185 8.290 0.050 0.118 0.560 87 Q N 2.107 121.886 119.800 -0.035 0.000 2.096 87 Q HA -0.370 3.954 4.340 -0.027 0.000 0.204 87 Q C 2.342 178.339 176.000 -0.005 0.000 0.982 87 Q CA 2.836 58.633 55.803 -0.010 0.000 0.850 87 Q CB -0.115 28.635 28.738 0.021 0.000 0.901 87 Q HN -0.024 8.142 8.270 0.007 0.108 0.422 88 F N 1.534 121.429 119.950 -0.091 0.000 2.113 88 F HA -0.194 4.300 4.527 -0.055 0.000 0.297 88 F C 2.312 178.046 175.800 -0.110 0.000 1.103 88 F CA 3.398 61.351 58.000 -0.078 0.000 1.248 88 F CB 0.270 39.237 39.000 -0.054 0.000 0.999 88 F HN -0.261 8.158 8.300 0.198 0.000 0.475 89 L N -1.769 119.501 121.223 0.078 0.000 2.201 89 L HA -0.386 3.981 4.340 0.046 0.000 0.212 89 L C 1.694 178.503 176.870 -0.101 0.000 1.105 89 L CA 2.764 57.574 54.840 -0.051 0.000 0.775 89 L CB -0.902 41.010 42.059 -0.245 0.000 0.913 89 L HN 0.449 8.682 8.230 0.005 0.000 0.440 90 A N -1.058 121.692 122.820 -0.116 0.000 1.873 90 A HA -0.225 4.033 4.320 -0.105 0.000 0.215 90 A C 2.517 180.052 177.584 -0.082 0.000 1.186 90 A CA 3.072 55.056 52.037 -0.090 0.000 0.616 90 A CB -0.545 18.424 19.000 -0.052 0.000 0.823 90 A HN 0.165 8.239 8.150 -0.128 0.000 0.442 91 T N -2.976 111.518 114.554 -0.100 0.000 2.915 91 T HA -0.324 3.967 4.350 -0.099 0.000 0.269 91 T C 1.734 176.368 174.700 -0.111 0.000 1.071 91 T CA 2.863 64.887 62.100 -0.127 0.000 1.132 91 T CB 0.046 68.789 68.868 -0.208 0.000 0.878 91 T HN -0.163 8.013 8.240 -0.106 0.000 0.479 92 Q N -0.323 119.433 119.800 -0.075 0.000 2.435 92 Q HA 0.014 4.330 4.340 -0.040 0.000 0.207 92 Q C 0.885 176.861 176.000 -0.041 0.000 0.956 92 Q CA -0.736 55.048 55.803 -0.032 0.000 0.917 92 Q CB -0.651 28.111 28.738 0.040 0.000 0.997 92 Q HN -0.246 7.988 8.270 -0.060 0.000 0.497 93 G N -1.617 107.144 108.800 -0.065 0.000 2.155 93 G HA2 -0.380 3.515 3.960 -0.109 0.000 0.257 93 G HA3 -0.380 3.537 3.960 -0.072 0.000 0.257 93 G C 0.388 175.236 174.900 -0.087 0.000 0.983 93 G CA 0.909 45.958 45.100 -0.084 0.000 0.676 93 G HN -0.333 7.720 8.290 -0.074 0.193 0.528 94 V N -0.082 119.792 119.914 -0.066 0.000 2.515 94 V HA -0.317 3.781 4.120 -0.037 0.000 0.250 94 V C 0.630 176.678 176.094 -0.077 0.000 1.058 94 V CA 2.550 64.821 62.300 -0.050 0.000 1.064 94 V CB 0.325 32.138 31.823 -0.017 0.000 0.675 94 V HN -0.281 7.822 8.190 -0.057 0.052 0.461 95 L N -0.917 120.227 121.223 -0.131 0.000 2.361 95 L HA -0.182 4.110 4.340 -0.081 0.000 0.278 95 L C -1.742 174.889 176.870 -0.399 0.000 1.113 95 L CA 0.205 54.938 54.840 -0.179 0.000 0.849 95 L CB -1.227 40.744 42.059 -0.147 0.000 1.155 95 L HN -0.845 7.303 8.230 -0.136 0.000 0.452 96 N N 0.034 118.505 118.700 -0.382 0.000 2.591 96 N HA 0.104 4.394 4.740 -0.750 0.000 0.263 96 N C -0.611 174.777 175.510 -0.204 0.000 1.308 96 N CA -0.910 51.880 53.050 -0.434 0.000 0.837 96 N CB 2.182 40.547 38.487 -0.203 0.000 1.548 96 N HN -0.348 7.924 8.380 -0.180 0.000 0.493 97 A N -0.502 122.284 122.820 -0.056 0.000 2.178 97 A HA -0.195 4.321 4.320 0.328 0.000 0.218 97 A C 1.125 178.763 177.584 0.090 0.000 1.157 97 A CA 1.989 54.127 52.037 0.168 0.000 0.689 97 A CB -0.673 18.446 19.000 0.198 0.000 0.787 97 A HN 0.513 8.587 8.150 -0.126 0.000 0.465 98 V N -2.325 117.610 119.914 0.035 0.000 2.255 98 V HA -0.268 3.872 4.120 0.033 0.000 0.247 98 V C 0.515 176.638 176.094 0.047 0.000 1.051 98 V CA 2.050 64.369 62.300 0.031 0.000 1.018 98 V CB -0.156 31.674 31.823 0.010 0.000 0.641 98 V HN -0.400 7.730 8.190 -0.003 0.058 0.445 99 N N -7.533 111.202 118.700 0.058 0.000 2.537 99 N HA 0.009 4.799 4.740 0.083 0.000 0.239 99 N C -0.281 175.294 175.510 0.109 0.000 1.402 99 N CA -0.223 52.871 53.050 0.075 0.000 1.311 99 N CB 0.313 38.832 38.487 0.053 0.000 1.386 99 N HN -0.859 7.720 8.380 0.045 -0.172 0.561 100 A N 1.426 124.330 122.820 0.140 0.000 1.997 100 A HA -0.395 4.047 4.320 0.203 0.000 0.221 100 A C 0.786 178.537 177.584 0.278 0.000 1.172 100 A CA 3.661 55.828 52.037 0.216 0.000 0.645 100 A CB -0.603 18.557 19.000 0.266 0.000 0.813 100 A HN 0.364 8.589 8.150 0.125 0.000 0.454 101 S N -2.347 113.470 115.700 0.195 0.000 2.363 101 S HA -0.406 4.282 4.470 0.142 -0.132 0.218 101 S C 2.301 176.935 174.600 0.056 0.000 1.035 101 S CA 3.421 61.696 58.200 0.124 0.000 1.043 101 S CB -0.346 62.906 63.200 0.086 0.000 0.986 101 S HN 0.205 8.608 8.310 0.181 0.016 0.423 102 S N 1.954 117.682 115.700 0.047 0.000 2.419 102 S HA -0.283 4.177 4.470 -0.016 0.000 0.235 102 S C 1.811 176.411 174.600 -0.001 0.000 1.019 102 S CA 3.068 61.274 58.200 0.010 0.000 0.982 102 S CB -0.269 62.943 63.200 0.021 0.000 0.789 102 S HN -0.014 8.333 8.310 0.062 0.000 0.490 103 L N 0.142 121.404 121.223 0.065 0.000 2.265 103 L HA -0.291 4.090 4.340 0.068 0.000 0.215 103 L C 1.909 178.741 176.870 -0.063 0.000 1.117 103 L CA 2.374 57.279 54.840 0.110 0.000 0.782 103 L CB -0.845 41.367 42.059 0.254 0.000 0.914 103 L HN 0.260 8.538 8.230 0.111 0.019 0.441 104 G N -1.365 107.172 108.800 -0.439 0.000 2.402 104 G HA2 -0.333 2.038 3.960 -2.648 0.000 0.216 104 G HA3 -0.333 3.199 3.960 -1.063 -0.210 0.216 104 G C 0.911 175.478 174.900 -0.554 0.000 1.162 104 G CA 2.598 46.969 45.100 -1.215 0.000 0.777 104 G HN 0.254 8.302 8.290 -0.158 0.148 0.539 105 S N 3.234 118.771 115.700 -0.271 0.000 2.370 105 S HA -0.388 3.993 4.470 -0.148 0.000 0.226 105 S C 1.948 176.479 174.600 -0.115 0.000 1.033 105 S CA 3.224 61.333 58.200 -0.151 0.000 1.011 105 S CB -0.153 62.996 63.200 -0.085 0.000 0.852 105 S HN -0.677 7.504 8.310 -0.216 0.000 0.457 106 A N 1.688 124.455 122.820 -0.089 0.000 1.902 106 A HA -0.221 4.081 4.320 -0.031 0.000 0.217 106 A C 1.815 179.380 177.584 -0.031 0.000 1.181 106 A CA 2.973 54.988 52.037 -0.037 0.000 0.623 106 A CB -0.776 18.226 19.000 0.004 0.000 0.818 106 A HN -0.374 7.651 8.150 -0.090 0.070 0.443 107 L N -1.029 120.166 121.223 -0.047 0.000 2.017 107 L HA -0.382 3.982 4.340 0.039 0.000 0.208 107 L C 1.568 178.414 176.870 -0.039 0.000 1.073 107 L CA 3.173 58.014 54.840 0.002 0.000 0.745 107 L CB -0.156 41.981 42.059 0.131 0.000 0.894 107 L HN 0.021 8.190 8.230 -0.102 0.000 0.432 108 A N -1.677 121.083 122.820 -0.100 0.000 1.978 108 A HA -0.442 3.858 4.320 -0.032 0.000 0.220 108 A C 2.078 179.636 177.584 -0.043 0.000 1.170 108 A CA 3.305 55.304 52.037 -0.064 0.000 0.636 108 A CB -1.017 17.931 19.000 -0.087 0.000 0.810 108 A HN 0.509 8.544 8.150 -0.192 0.000 0.448 109 N N -1.207 117.466 118.700 -0.046 0.000 2.142 109 N HA -0.293 4.427 4.740 -0.033 0.000 0.186 109 N C 2.060 177.552 175.510 -0.029 0.000 1.023 109 N CA 2.678 55.707 53.050 -0.034 0.000 0.852 109 N CB -0.536 37.933 38.487 -0.031 0.000 0.998 109 N HN 0.169 8.504 8.380 -0.058 0.010 0.424 110 A N 1.380 124.185 122.820 -0.025 0.000 1.877 110 A HA -0.229 4.075 4.320 -0.027 0.000 0.216 110 A C 1.997 179.562 177.584 -0.032 0.000 1.186 110 A CA 3.055 55.077 52.037 -0.025 0.000 0.620 110 A CB -0.450 18.541 19.000 -0.016 0.000 0.822 110 A HN -0.295 7.769 8.150 -0.023 0.073 0.443 111 L N -2.934 118.274 121.223 -0.025 0.000 2.083 111 L HA -0.403 3.915 4.340 -0.038 0.000 0.209 111 L C 2.415 179.256 176.870 -0.048 0.000 1.083 111 L CA 2.854 57.676 54.840 -0.030 0.000 0.752 111 L CB -0.631 41.427 42.059 -0.002 0.000 0.899 111 L HN 0.331 8.551 8.230 -0.017 0.000 0.433 112 S N 0.160 115.834 115.700 -0.043 0.000 2.355 112 S HA -0.409 4.025 4.470 -0.060 0.000 0.222 112 S C 1.943 176.515 174.600 -0.047 0.000 1.031 112 S CA 3.402 61.574 58.200 -0.048 0.000 0.993 112 S CB -0.252 62.926 63.200 -0.037 0.000 0.859 112 S HN 0.262 8.444 8.310 -0.035 0.107 0.453 113 D N 1.764 122.139 120.400 -0.041 0.000 2.104 113 D HA -0.285 4.333 4.640 -0.037 0.000 0.194 113 D C 2.539 178.808 176.300 -0.051 0.000 0.994 113 D CA 3.536 57.511 54.000 -0.041 0.000 0.830 113 D CB -0.372 40.406 40.800 -0.036 0.000 0.959 113 D HN 0.015 8.362 8.370 -0.038 0.000 0.452 114 S N 0.524 116.187 115.700 -0.060 0.000 2.368 114 S HA -0.307 4.116 4.470 -0.078 0.000 0.225 114 S C 2.062 176.605 174.600 -0.095 0.000 1.030 114 S CA 3.109 61.261 58.200 -0.078 0.000 0.999 114 S CB 0.034 63.184 63.200 -0.082 0.000 0.844 114 S HN -0.077 8.200 8.310 -0.055 0.000 0.459 115 A N 0.647 123.412 122.820 -0.092 0.000 1.970 115 A HA -0.014 4.238 4.320 -0.114 0.000 0.216 115 A C 1.128 178.680 177.584 -0.055 0.000 1.170 115 A CA 2.116 54.096 52.037 -0.095 0.000 0.645 115 A CB -0.346 18.576 19.000 -0.129 0.000 0.816 115 A HN 0.050 8.045 8.150 -0.084 0.105 0.447 116 A N -1.851 120.940 122.820 -0.048 0.000 1.898 116 A HA -0.264 4.045 4.320 -0.019 0.000 0.216 116 A C 2.000 179.566 177.584 -0.029 0.000 1.181 116 A CA 2.576 54.595 52.037 -0.030 0.000 0.620 116 A CB -0.225 18.757 19.000 -0.030 0.000 0.819 116 A HN 0.199 8.316 8.150 -0.055 0.000 0.442 117 N N -1.663 117.010 118.700 -0.046 0.000 2.272 117 N HA -0.322 4.395 4.740 -0.038 0.000 0.185 117 N C 2.336 177.806 175.510 -0.065 0.000 1.014 117 N CA 2.687 55.706 53.050 -0.052 0.000 0.870 117 N CB -0.030 38.421 38.487 -0.061 0.000 0.975 117 N HN 0.200 8.549 8.380 -0.052 0.000 0.433 118 S N 0.313 115.959 115.700 -0.091 0.000 2.440 118 S HA -0.334 4.012 4.470 -0.206 0.000 0.238 118 S C 0.447 175.060 174.600 0.022 0.000 1.010 118 S CA 2.606 60.729 58.200 -0.128 0.000 0.972 118 S CB -0.104 62.946 63.200 -0.251 0.000 0.774 118 S HN -0.351 7.790 8.310 -0.093 0.113 0.501 119 A N 0.521 123.364 122.820 0.038 0.000 2.168 119 A HA -0.104 4.265 4.320 0.081 0.000 0.215 119 A C 1.083 178.679 177.584 0.021 0.000 1.152 119 A CA 1.863 53.928 52.037 0.046 0.000 0.716 119 A CB -0.553 18.464 19.000 0.028 0.000 0.794 119 A HN -0.446 7.567 8.150 0.014 0.145 0.465 120 V N -1.597 118.317 119.914 -0.001 0.000 2.332 120 V HA -0.405 3.713 4.120 -0.004 0.000 0.248 120 V C 1.697 177.791 176.094 0.001 0.000 1.055 120 V CA 3.074 65.370 62.300 -0.007 0.000 1.038 120 V CB -0.457 31.353 31.823 -0.021 0.000 0.651 120 V HN -0.025 7.986 8.190 -0.013 0.171 0.450 121 S N -0.665 115.037 115.700 0.003 0.000 2.447 121 S HA -0.158 4.315 4.470 0.006 0.000 0.233 121 S C 0.864 175.488 174.600 0.040 0.000 1.006 121 S CA 1.168 59.378 58.200 0.016 0.000 0.957 121 S CB 0.212 63.419 63.200 0.010 0.000 0.773 121 S HN -0.600 7.704 8.310 -0.010 0.000 0.507 122 G N 0.931 109.763 108.800 0.052 0.000 2.361 122 G HA2 -0.346 3.643 3.960 0.049 0.000 0.294 122 G HA3 -0.346 3.632 3.960 0.029 0.000 0.294 122 G C -0.833 174.096 174.900 0.048 0.000 1.004 122 G CA 1.086 46.213 45.100 0.046 0.000 0.870 122 G HN 0.511 8.670 8.290 0.051 0.162 0.510 123 N N -4.942 113.804 118.700 0.077 0.000 2.072 123 N HA -0.050 4.709 4.740 0.033 0.000 0.246 123 N C -0.072 175.485 175.510 0.078 0.000 1.215 123 N CA 0.030 53.117 53.050 0.061 0.000 0.799 123 N CB 0.468 38.986 38.487 0.053 0.000 1.407 123 N HN -0.307 8.117 8.380 0.119 0.028 0.489 124 Y N 1.598 121.891 120.300 -0.013 0.000 2.352 124 Y HA -0.219 4.325 4.550 -0.010 0.000 0.292 124 Y C 0.801 176.690 175.900 -0.019 0.000 1.136 124 Y CA 1.716 59.807 58.100 -0.014 0.000 1.227 124 Y CB 0.123 38.573 38.460 -0.017 0.000 0.991 124 Y HN -0.032 8.407 8.280 0.264 0.000 0.545 125 L N -0.812 120.256 121.223 -0.260 0.000 2.933 125 L HA -0.120 3.884 4.340 -0.560 0.000 0.258 125 L C 0.909 177.663 176.870 -0.192 0.000 1.253 125 L CA 0.049 54.706 54.840 -0.305 0.000 1.096 125 L CB -2.116 39.890 42.059 -0.088 0.000 1.432 125 L HN 0.027 8.270 8.230 0.059 0.022 0.418 126 G N 0.148 108.833 108.800 -0.193 0.000 2.507 126 G HA2 -0.411 3.484 3.960 -0.108 0.000 0.240 126 G HA3 -0.411 3.488 3.960 -0.102 0.000 0.240 126 G C -0.181 174.684 174.900 -0.058 0.000 1.119 126 G CA 0.289 45.322 45.100 -0.110 0.000 0.664 126 G HN -0.029 7.975 8.290 -0.277 0.120 0.516 127 V N -0.303 119.583 119.914 -0.046 0.000 3.648 127 V HA -0.338 3.772 4.120 -0.018 0.000 0.521 127 V C -1.421 174.661 176.094 -0.019 0.000 0.682 127 V CA 1.226 63.513 62.300 -0.021 0.000 2.077 127 V CB 0.299 32.118 31.823 -0.008 0.000 2.491 127 V HN -0.188 7.838 8.190 -0.060 0.128 0.514 128 S N 6.350 122.043 115.700 -0.013 0.000 2.625 128 S HA 0.266 4.730 4.470 -0.010 0.000 0.271 128 S C -1.509 173.087 174.600 -0.006 0.000 1.161 128 S CA -0.331 57.863 58.200 -0.010 0.000 0.820 128 S CB 0.919 64.112 63.200 -0.012 0.000 1.137 128 S HN -0.148 8.156 8.310 -0.009 0.000 0.470 129 Q N 0.062 119.858 119.800 -0.005 0.000 2.088 129 Q HA 0.308 4.646 4.340 -0.003 0.000 0.270 129 Q C -1.666 174.332 176.000 -0.003 0.000 0.854 129 Q CA -0.408 55.393 55.803 -0.003 0.000 1.104 129 Q CB 0.943 29.680 28.738 -0.002 0.000 1.251 129 Q HN 0.126 8.392 8.270 -0.006 0.000 0.436 130 N N 0.000 118.697 118.700 -0.004 0.000 1.763 130 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 130 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 130 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 130 N HN 0.000 8.377 8.380 -0.005 0.000 0.667