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 2crf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTAR KCLLEKVEVI TGEEAESNVL QMQCKLFVFD KTSQSWVERG DATA SEQUENCE RGLLRLNDMA STDDGTLQSR LVMRTQGSLR LILNTKLWAQ MQIDKASEKS DATA SEQUENCE IHITAMDTED QGVKVFLISA SSKDTGQLYA ALHHRILALR SRVESGPSSG 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N -0.412 115.288 115.700 -0.000 0.000 2.739 2 S HA 0.760 5.230 4.470 -0.000 0.000 0.306 2 S C -1.614 172.986 174.600 -0.000 0.000 1.115 2 S CA -0.391 57.809 58.200 -0.000 0.000 0.985 2 S CB 1.676 64.876 63.200 -0.000 0.000 1.133 2 S HN 0.444 8.754 8.310 -0.000 0.000 0.541 3 S N -0.153 115.547 115.700 0.000 0.000 2.616 3 S HA 0.243 4.713 4.470 0.000 0.000 0.276 3 S C -1.696 172.904 174.600 0.000 0.000 1.159 3 S CA 0.490 58.690 58.200 0.000 0.000 1.000 3 S CB 0.695 63.895 63.200 -0.000 0.000 1.117 3 S HN 0.182 8.492 8.310 0.000 0.000 0.464 4 G N 3.006 111.806 108.800 0.000 0.000 2.759 4 G HA2 0.296 4.256 3.960 0.000 0.000 0.297 4 G HA3 0.296 4.256 3.960 0.000 0.000 0.297 4 G C -1.723 173.177 174.900 0.000 0.000 1.434 4 G CA 0.382 45.482 45.100 0.000 0.000 0.980 4 G HN -0.010 8.280 8.290 0.000 0.000 0.531 5 S N 1.055 116.755 115.700 0.000 0.000 2.570 5 S HA 0.389 4.859 4.470 0.000 0.000 0.286 5 S C -1.227 173.374 174.600 0.000 0.000 1.099 5 S CA -0.468 57.732 58.200 0.000 0.000 0.913 5 S CB 1.306 64.506 63.200 0.000 0.000 1.085 5 S HN 0.129 8.439 8.310 0.000 0.000 0.480 6 S N 2.540 118.240 115.700 0.000 0.000 2.543 6 S HA 0.131 4.601 4.470 0.000 0.000 0.274 6 S C 0.352 174.952 174.600 0.000 0.000 1.149 6 S CA -0.158 58.042 58.200 0.000 0.000 0.866 6 S CB 1.585 64.785 63.200 0.000 0.000 1.111 6 S HN 0.368 8.678 8.310 0.000 0.000 0.457 7 G N 2.696 111.496 108.800 0.000 0.000 2.686 7 G HA2 -0.313 3.647 3.960 0.000 0.000 0.359 7 G HA3 -0.313 3.647 3.960 0.000 0.000 0.359 7 G C -0.468 174.433 174.900 0.000 0.000 1.222 7 G CA 1.239 46.339 45.100 0.000 0.000 0.956 7 G HN 0.400 8.691 8.290 0.000 0.000 0.565 8 T N 0.756 115.310 114.554 0.000 0.000 2.609 8 T HA -0.198 4.152 4.350 0.000 0.000 0.257 8 T C 0.070 174.770 174.700 0.000 0.000 1.032 8 T CA 0.150 62.250 62.100 0.000 0.000 1.244 8 T CB 0.392 69.261 68.868 0.000 0.000 1.003 8 T HN -0.302 7.938 8.240 0.000 0.000 0.507 9 A N 6.129 128.949 122.820 0.000 0.000 2.728 9 A HA 0.122 4.443 4.320 0.000 0.000 0.258 9 A C -1.069 176.515 177.584 0.000 0.000 1.454 9 A CA -0.232 51.806 52.037 0.000 0.000 1.146 9 A CB -1.052 17.948 19.000 0.000 0.000 0.985 9 A HN 0.433 8.583 8.150 0.000 0.000 0.603 10 R N -1.141 119.359 120.500 0.000 0.000 2.522 10 R HA 0.181 4.521 4.340 0.000 0.000 0.273 10 R C -2.571 173.729 176.300 0.000 0.000 1.133 10 R CA -0.498 55.602 56.100 0.000 0.000 0.969 10 R CB 1.109 31.409 30.300 0.000 0.000 1.235 10 R HN -0.236 7.917 8.270 0.000 0.117 0.433 11 K N 3.275 123.675 120.400 0.000 0.000 2.533 11 K HA 0.364 4.684 4.320 0.000 0.000 0.272 11 K C -1.377 175.224 176.600 0.000 0.000 0.985 11 K CA -0.897 55.390 56.287 0.000 0.000 0.876 11 K CB 1.630 34.130 32.500 0.000 0.000 1.452 11 K HN 0.242 8.492 8.250 0.000 0.000 0.439 12 C N -0.112 119.189 119.300 0.000 0.000 2.611 12 C HA 0.176 4.636 4.460 0.000 0.000 0.283 12 C C -0.145 174.845 174.990 0.000 0.000 1.340 12 C CA 0.448 59.466 59.018 0.000 0.000 1.716 12 C CB -0.285 27.456 27.740 0.000 0.000 2.134 12 C HN 0.608 8.838 8.230 0.000 0.000 0.526 13 L N -5.453 115.770 121.223 0.000 0.000 2.869 13 L HA 0.179 4.519 4.340 0.000 0.000 0.265 13 L C -1.213 175.658 176.870 0.000 0.000 1.011 13 L CA -0.625 54.215 54.840 0.000 0.000 0.913 13 L CB 1.296 43.355 42.059 0.000 0.000 1.490 13 L HN -0.679 7.552 8.230 0.000 0.000 0.410 14 L N -0.134 121.089 121.223 0.000 0.000 1.970 14 L HA -0.092 4.248 4.340 0.000 0.000 0.212 14 L C 1.156 178.026 176.870 0.000 0.000 1.071 14 L CA 2.281 57.121 54.840 0.000 0.000 0.751 14 L CB 0.244 42.303 42.059 0.000 0.000 0.889 14 L HN 0.188 8.419 8.230 0.000 0.000 0.432 15 E N -1.731 118.469 120.200 0.000 0.000 2.053 15 E HA -0.080 4.270 4.350 0.000 0.000 0.297 15 E C -1.269 175.331 176.600 0.000 0.000 1.173 15 E CA 0.185 56.585 56.400 0.000 0.000 1.219 15 E CB -1.433 28.267 29.700 0.000 0.000 1.103 15 E HN 0.058 8.418 8.360 0.000 0.000 0.476 16 K N 2.970 123.370 120.400 0.000 0.000 2.237 16 K HA -0.006 4.314 4.320 0.001 0.000 0.270 16 K C 1.459 178.060 176.600 0.001 0.000 1.015 16 K CA -0.529 55.758 56.287 0.000 0.000 0.949 16 K CB 1.196 33.696 32.500 0.000 0.000 0.976 16 K HN -0.056 8.144 8.250 0.000 0.050 0.472 17 V N 2.542 122.456 119.914 0.001 0.000 2.453 17 V HA -0.240 3.881 4.120 0.001 0.000 0.247 17 V C 0.348 176.443 176.094 0.001 0.000 1.048 17 V CA 2.630 64.931 62.300 0.001 0.000 1.049 17 V CB -0.663 31.161 31.823 0.001 0.000 0.672 17 V HN 0.257 8.447 8.190 0.001 0.000 0.457 18 E N 0.545 120.746 120.200 0.001 0.000 2.164 18 E HA -0.363 3.988 4.350 0.001 0.000 0.206 18 E C 0.351 176.952 176.600 0.001 0.000 1.032 18 E CA 2.516 58.917 56.400 0.001 0.000 0.832 18 E CB -0.553 29.147 29.700 0.001 0.000 0.742 18 E HN 0.322 8.682 8.360 0.001 0.000 0.460 19 V N -6.734 113.180 119.914 0.001 0.000 2.599 19 V HA -0.048 4.072 4.120 0.000 0.000 0.245 19 V C 0.294 176.389 176.094 0.000 0.000 1.046 19 V CA 0.622 62.923 62.300 0.000 0.000 1.065 19 V CB 0.525 32.348 31.823 0.000 0.000 0.703 19 V HN -0.907 7.267 8.190 0.001 0.016 0.464 20 I N 0.942 121.513 120.570 0.000 0.000 2.775 20 I HA -0.249 3.921 4.170 0.000 0.000 0.290 20 I C 0.031 176.148 176.117 0.000 0.000 1.203 20 I CA 0.769 62.069 61.300 0.000 0.000 1.433 20 I CB 0.053 38.053 38.000 0.000 0.000 1.354 20 I HN -0.893 7.227 8.210 0.000 0.090 0.579 21 T N 6.704 121.258 114.554 0.000 0.000 2.906 21 T HA -0.083 4.267 4.350 0.000 0.000 0.320 21 T C 0.738 175.438 174.700 0.000 0.000 1.088 21 T CA 0.746 62.846 62.100 0.000 0.000 1.120 21 T CB 0.672 69.540 68.868 -0.000 0.000 1.000 21 T HN -0.017 8.223 8.240 0.000 0.000 0.550 22 G N 0.675 109.475 108.800 0.000 0.000 2.606 22 G HA2 -0.242 3.718 3.960 0.001 0.000 0.223 22 G HA3 -0.242 3.718 3.960 0.000 0.000 0.223 22 G C -0.284 174.616 174.900 0.000 0.000 1.106 22 G CA 1.144 46.244 45.100 0.000 0.000 0.745 22 G HN 0.300 8.590 8.290 0.000 0.000 0.597 23 E N -1.193 119.007 120.200 -0.000 0.000 2.405 23 E HA -0.260 4.090 4.350 -0.001 0.000 0.240 23 E C -0.085 176.514 176.600 -0.000 0.000 1.269 23 E CA 0.565 56.965 56.400 -0.000 0.000 0.716 23 E CB -1.609 28.091 29.700 -0.000 0.000 1.228 23 E HN 0.185 8.505 8.360 -0.000 0.040 0.393 24 E N -2.058 118.142 120.200 -0.000 0.000 2.136 24 E HA -0.375 3.975 4.350 0.000 0.000 0.208 24 E C 0.378 176.978 176.600 -0.001 0.000 1.035 24 E CA 1.572 57.972 56.400 -0.000 0.000 0.838 24 E CB -0.497 29.203 29.700 -0.001 0.000 0.748 24 E HN 0.176 8.501 8.360 -0.000 0.035 0.459 25 A N -0.127 122.692 122.820 -0.001 0.000 2.681 25 A HA -0.224 4.095 4.320 -0.002 0.000 0.304 25 A C -0.464 177.119 177.584 -0.001 0.000 1.516 25 A CA 0.960 52.996 52.037 -0.002 0.000 0.837 25 A CB -1.759 17.240 19.000 -0.001 0.000 0.998 25 A HN -0.066 8.081 8.150 -0.001 0.003 0.466 26 E N -2.708 117.491 120.200 -0.002 0.000 2.435 26 E HA -0.161 4.189 4.350 -0.001 0.000 0.256 26 E C -0.269 176.330 176.600 -0.003 0.000 1.245 26 E CA 0.038 56.437 56.400 -0.002 0.000 0.989 26 E CB 0.836 30.535 29.700 -0.002 0.000 0.983 26 E HN -0.140 8.200 8.360 -0.002 0.019 0.480 27 S N -0.410 115.289 115.700 -0.002 0.000 2.537 27 S HA 0.193 4.661 4.470 -0.004 0.000 0.301 27 S C -1.568 173.030 174.600 -0.005 0.000 1.092 27 S CA -0.696 57.502 58.200 -0.003 0.000 1.048 27 S CB 2.095 65.294 63.200 -0.001 0.000 1.053 27 S HN -0.168 8.141 8.310 -0.001 0.000 0.501 28 N N 4.649 123.345 118.700 -0.006 0.000 2.707 28 N HA 0.124 4.858 4.740 -0.009 0.000 0.235 28 N C 0.309 175.813 175.510 -0.009 0.000 1.028 28 N CA -0.797 52.248 53.050 -0.009 0.000 0.906 28 N CB 0.622 39.103 38.487 -0.009 0.000 1.131 28 N HN 0.360 8.736 8.380 -0.006 0.000 0.509 29 V N 5.431 125.340 119.914 -0.009 0.000 2.214 29 V HA -0.352 3.761 4.120 -0.011 0.000 0.244 29 V C -0.099 175.987 176.094 -0.013 0.000 1.045 29 V CA 2.773 65.067 62.300 -0.011 0.000 0.993 29 V CB 0.497 32.315 31.823 -0.008 0.000 0.633 29 V HN 0.169 8.354 8.190 -0.008 0.000 0.449 30 L N -8.174 113.041 121.223 -0.013 0.000 2.431 30 L HA 0.390 4.723 4.340 -0.012 0.000 0.266 30 L C -2.165 174.697 176.870 -0.013 0.000 0.978 30 L CA -0.773 54.059 54.840 -0.012 0.000 0.822 30 L CB 2.786 44.838 42.059 -0.011 0.000 1.310 30 L HN -0.531 7.691 8.230 -0.012 0.000 0.409 31 Q N 4.666 124.458 119.800 -0.013 0.000 2.340 31 Q HA 0.465 4.955 4.340 -0.018 -0.161 0.268 31 Q C -1.154 174.837 176.000 -0.014 0.000 1.031 31 Q CA -1.017 54.777 55.803 -0.016 0.000 0.804 31 Q CB 2.435 31.164 28.738 -0.015 0.000 1.286 31 Q HN 0.151 8.414 8.270 -0.012 0.000 0.448 32 M N 2.821 122.410 119.600 -0.018 0.000 2.471 32 M HA 0.304 4.776 4.480 -0.014 0.000 0.284 32 M C -2.253 174.034 176.300 -0.022 0.000 1.203 32 M CA -0.248 55.043 55.300 -0.016 0.000 0.915 32 M CB 3.585 36.178 32.600 -0.011 0.000 1.734 32 M HN 0.979 9.256 8.290 -0.022 0.000 0.485 33 Q N 2.468 122.256 119.800 -0.020 0.000 2.289 33 Q HA -0.104 4.327 4.340 -0.031 -0.110 0.273 33 Q C -0.731 175.251 176.000 -0.030 0.000 1.029 33 Q CA 1.332 57.120 55.803 -0.025 0.000 0.896 33 Q CB -0.038 28.690 28.738 -0.017 0.000 1.182 33 Q HN 0.272 8.533 8.270 -0.015 0.000 0.385 34 C N 2.881 122.151 119.300 -0.049 0.000 3.318 34 C HA 0.392 4.826 4.460 -0.044 0.000 0.329 34 C C -2.296 172.625 174.990 -0.115 0.000 1.449 34 C CA -2.358 56.620 59.018 -0.067 0.000 1.397 34 C CB 4.237 31.935 27.740 -0.071 0.000 1.810 34 C HN 0.437 8.633 8.230 -0.056 0.000 0.449 35 K N -1.280 119.010 120.400 -0.183 0.000 2.385 35 K HA 0.318 4.451 4.320 -0.310 0.000 0.248 35 K C -1.905 174.305 176.600 -0.650 0.000 0.955 35 K CA -1.174 54.881 56.287 -0.387 0.000 0.816 35 K CB 3.468 35.759 32.500 -0.349 0.000 1.250 35 K HN -0.223 7.939 8.250 -0.147 0.000 0.434 36 L N 1.214 121.958 121.223 -0.798 0.000 2.346 36 L HA 0.697 4.926 4.340 -0.494 -0.185 0.274 36 L C -1.877 174.482 176.870 -0.851 0.000 1.007 36 L CA -1.353 53.111 54.840 -0.627 0.000 0.818 36 L CB 4.018 45.921 42.059 -0.261 0.000 1.284 36 L HN -0.202 7.620 8.230 -0.680 0.000 0.424 37 F N 1.969 121.975 119.950 0.092 0.000 2.591 37 F HA 0.536 5.289 4.527 0.155 -0.133 0.309 37 F C -1.492 174.453 175.800 0.243 0.000 1.098 37 F CA -1.850 56.226 58.000 0.127 0.000 0.937 37 F CB 3.989 42.987 39.000 -0.004 0.000 1.250 37 F HN -0.432 7.836 8.300 -0.053 0.000 0.447 38 V N -3.892 116.311 119.914 0.481 0.000 2.769 38 V HA 0.608 5.045 4.120 0.283 -0.146 0.312 38 V C -1.648 174.680 176.094 0.390 0.000 1.061 38 V CA -2.969 59.526 62.300 0.325 0.000 0.931 38 V CB 2.478 34.345 31.823 0.074 0.000 1.010 38 V HN 0.291 8.762 8.190 0.469 0.000 0.433 39 F N 4.890 124.918 119.950 0.131 0.000 2.375 39 F HA 0.497 5.169 4.527 -0.174 -0.249 0.362 39 F C -1.019 174.713 175.800 -0.113 0.000 1.129 39 F CA -1.234 56.684 58.000 -0.137 0.000 1.154 39 F CB 1.099 39.856 39.000 -0.404 0.000 1.205 39 F HN -0.037 8.475 8.300 0.353 0.000 0.513 40 D N 9.497 129.647 120.400 -0.417 0.000 2.411 40 D HA 0.116 4.689 4.640 -0.111 0.000 0.225 40 D C 0.585 176.638 176.300 -0.411 0.000 1.156 40 D CA -1.532 52.304 54.000 -0.274 0.000 0.874 40 D CB 0.740 41.434 40.800 -0.178 0.000 1.034 40 D HN -0.240 7.823 8.370 -0.511 0.000 0.502 41 K N 6.765 127.069 120.400 -0.160 0.000 2.259 41 K HA -0.346 3.994 4.320 0.033 0.000 0.206 41 K C 1.025 177.542 176.600 -0.138 0.000 1.044 41 K CA 2.494 58.745 56.287 -0.060 0.000 0.931 41 K CB -0.071 32.461 32.500 0.054 0.000 0.726 41 K HN 0.530 8.775 8.250 -0.009 0.000 0.467 42 T N -1.132 113.337 114.554 -0.142 0.000 2.684 42 T HA -0.269 4.034 4.350 -0.079 0.000 0.267 42 T C 1.684 176.292 174.700 -0.154 0.000 1.036 42 T CA 3.040 65.071 62.100 -0.115 0.000 1.148 42 T CB 0.177 68.991 68.868 -0.089 0.000 0.863 42 T HN -0.589 7.782 8.240 -0.133 -0.211 0.436 43 S N -1.629 113.927 115.700 -0.240 0.000 2.492 43 S HA 0.053 4.422 4.470 -0.168 0.000 0.218 43 S C -0.633 173.758 174.600 -0.347 0.000 1.016 43 S CA 0.828 58.879 58.200 -0.248 0.000 0.916 43 S CB 1.231 64.291 63.200 -0.234 0.000 0.791 43 S HN -0.078 7.969 8.310 -0.287 0.091 0.513 44 Q N -3.383 116.061 119.800 -0.593 0.000 2.502 44 Q HA -0.269 3.490 4.340 -0.968 0.000 0.273 44 Q C -1.529 173.973 176.000 -0.830 0.000 1.127 44 Q CA 1.230 56.628 55.803 -0.676 0.000 0.952 44 Q CB -1.918 26.743 28.738 -0.127 0.000 1.333 44 Q HN 0.175 7.871 8.270 -0.641 0.189 0.494 45 S N -2.960 112.031 115.700 -1.182 0.000 2.727 45 S HA 0.272 4.409 4.470 -0.555 0.000 0.278 45 S C -1.729 172.501 174.600 -0.617 0.000 1.186 45 S CA -1.417 56.362 58.200 -0.702 0.000 0.836 45 S CB 1.534 64.546 63.200 -0.313 0.000 1.186 45 S HN -0.726 6.809 8.310 -1.259 0.019 0.499 46 W N 0.558 121.820 121.300 -0.063 0.000 2.356 46 W HA 0.011 4.850 4.660 0.038 -0.156 0.311 46 W C -0.065 176.413 176.519 -0.069 0.000 1.328 46 W CA -0.007 57.319 57.345 -0.032 0.000 1.251 46 W CB 0.045 29.458 29.460 -0.078 0.000 1.280 46 W HN 0.123 8.129 8.180 -0.290 0.000 0.524 47 V N 4.533 124.590 119.914 0.238 0.000 2.483 47 V HA 0.184 4.365 4.120 0.102 0.000 0.295 47 V C -0.643 175.626 176.094 0.292 0.000 1.035 47 V CA -1.824 60.572 62.300 0.161 0.000 0.896 47 V CB 2.774 34.635 31.823 0.064 0.000 0.986 47 V HN 0.883 9.145 8.190 0.305 0.112 0.447 48 E N 7.877 128.232 120.200 0.258 0.000 2.406 48 E HA -0.308 4.387 4.350 0.575 0.000 0.258 48 E C -0.915 175.814 176.600 0.214 0.000 1.043 48 E CA 1.347 57.941 56.400 0.325 0.000 0.929 48 E CB -0.006 29.828 29.700 0.224 0.000 0.969 48 E HN 0.405 8.866 8.360 0.168 0.000 0.462 49 R N 7.817 128.435 120.500 0.196 0.000 2.102 49 R HA 0.295 4.710 4.340 0.126 0.000 0.208 49 R C -0.452 175.883 176.300 0.059 0.000 1.131 49 R CA -0.790 55.386 56.100 0.128 0.000 1.054 49 R CB 1.857 32.260 30.300 0.171 0.000 0.954 49 R HN 0.057 8.461 8.270 0.222 0.000 0.465 50 G N 0.368 109.164 108.800 -0.007 0.000 2.617 50 G HA2 0.118 4.074 3.960 -0.007 0.000 0.305 50 G HA3 0.118 4.058 3.960 -0.033 0.000 0.305 50 G C -3.030 171.804 174.900 -0.109 0.000 1.436 50 G CA 0.450 45.527 45.100 -0.037 0.000 1.036 50 G HN -0.759 7.499 8.290 -0.053 0.000 0.589 51 R N 2.491 122.947 120.500 -0.074 0.000 2.494 51 R HA 0.334 4.577 4.340 -0.161 0.000 0.305 51 R C -1.708 174.557 176.300 -0.059 0.000 0.959 51 R CA -2.299 53.745 56.100 -0.093 0.000 0.864 51 R CB 1.993 32.267 30.300 -0.043 0.000 1.159 51 R HN -0.144 8.107 8.270 -0.032 0.000 0.446 52 G N 0.946 109.705 108.800 -0.069 0.000 2.586 52 G HA2 0.259 4.200 3.960 -0.033 0.000 0.105 52 G HA3 0.259 4.265 3.960 -0.044 -0.072 0.105 52 G C -3.428 171.443 174.900 -0.049 0.000 1.129 52 G CA 0.935 46.007 45.100 -0.047 0.000 1.127 52 G HN 0.067 8.301 8.290 -0.093 0.000 0.532 53 L N 0.269 121.465 121.223 -0.044 0.000 2.343 53 L HA 0.363 4.680 4.340 -0.039 0.000 0.275 53 L C -2.596 174.243 176.870 -0.052 0.000 1.056 53 L CA -1.074 53.741 54.840 -0.041 0.000 0.804 53 L CB 3.462 45.503 42.059 -0.030 0.000 1.203 53 L HN 0.242 8.364 8.230 -0.041 0.083 0.440 54 L N 3.470 124.664 121.223 -0.048 0.000 2.436 54 L HA 0.478 4.782 4.340 -0.060 0.000 0.268 54 L C -2.763 174.084 176.870 -0.039 0.000 0.974 54 L CA -0.577 54.230 54.840 -0.054 0.000 0.826 54 L CB 3.626 45.645 42.059 -0.066 0.000 1.291 54 L HN 0.522 8.728 8.230 -0.041 0.000 0.406 55 R N 4.712 125.189 120.500 -0.038 0.000 2.680 55 R HA 0.811 5.314 4.340 -0.024 -0.177 0.269 55 R C -2.421 173.863 176.300 -0.027 0.000 1.026 55 R CA -2.276 53.807 56.100 -0.028 0.000 0.889 55 R CB 3.613 33.899 30.300 -0.023 0.000 1.241 55 R HN -0.175 8.069 8.270 -0.045 0.000 0.463 56 L N 2.613 123.824 121.223 -0.020 0.000 2.255 56 L HA 0.340 4.666 4.340 -0.023 0.000 0.289 56 L C -1.821 175.041 176.870 -0.013 0.000 1.046 56 L CA -0.967 53.862 54.840 -0.018 0.000 0.816 56 L CB 1.631 43.683 42.059 -0.012 0.000 1.197 56 L HN -0.128 8.092 8.230 -0.017 0.000 0.427 57 N N 5.187 123.880 118.700 -0.013 0.000 2.438 57 N HA 0.429 5.400 4.740 -0.008 -0.237 0.282 57 N C -0.852 174.655 175.510 -0.004 0.000 1.037 57 N CA -2.211 50.834 53.050 -0.009 0.000 0.942 57 N CB 1.949 40.431 38.487 -0.010 0.000 1.136 57 N HN 0.009 8.379 8.380 -0.017 0.000 0.481 58 D N 2.422 122.821 120.400 -0.001 0.000 2.249 58 D HA 0.359 5.099 4.640 0.003 -0.098 0.246 58 D C -0.286 176.015 176.300 0.003 0.000 1.114 58 D CA 0.121 54.123 54.000 0.003 0.000 0.854 58 D CB 0.889 41.693 40.800 0.005 0.000 1.132 58 D HN 0.098 8.355 8.370 -0.002 0.111 0.461 59 M N -0.240 119.363 119.600 0.004 0.000 2.662 59 M HA 0.591 5.073 4.480 0.004 0.000 0.310 59 M C -2.257 174.047 176.300 0.006 0.000 1.204 59 M CA -1.571 53.732 55.300 0.005 0.000 0.891 59 M CB 4.205 36.809 32.600 0.007 0.000 1.732 59 M HN 0.191 8.386 8.290 0.005 0.097 0.467 60 A N -0.129 122.695 122.820 0.006 0.000 2.316 60 A HA 0.227 4.668 4.320 0.005 -0.119 0.284 60 A C -1.076 176.513 177.584 0.008 0.000 1.115 60 A CA -0.838 51.202 52.037 0.006 0.000 0.812 60 A CB 0.563 19.566 19.000 0.004 0.000 1.064 60 A HN 0.090 8.244 8.150 0.005 0.000 0.489 61 S N 1.137 116.841 115.700 0.008 0.000 2.617 61 S HA 0.185 4.662 4.470 0.013 0.000 0.269 61 S C 1.235 175.840 174.600 0.008 0.000 1.292 61 S CA -0.443 57.763 58.200 0.010 0.000 1.010 61 S CB 1.156 64.362 63.200 0.010 0.000 0.944 61 S HN 0.489 8.702 8.310 0.006 0.100 0.536 62 T N 2.453 117.012 114.554 0.009 0.000 2.980 62 T HA -0.008 4.346 4.350 0.006 0.000 0.239 62 T C 0.849 175.553 174.700 0.006 0.000 1.011 62 T CA 1.568 63.673 62.100 0.007 0.000 1.171 62 T CB 0.255 69.127 68.868 0.007 0.000 0.873 62 T HN 0.356 8.603 8.240 0.012 0.000 0.431 63 D N 0.233 120.637 120.400 0.007 0.000 2.347 63 D HA 0.016 4.659 4.640 0.004 0.000 0.213 63 D C 0.069 176.372 176.300 0.006 0.000 0.985 63 D CA 1.848 55.852 54.000 0.006 0.000 0.879 63 D CB 0.268 41.072 40.800 0.007 0.000 0.919 63 D HN 0.228 8.604 8.370 0.009 0.000 0.526 64 D N -3.011 117.393 120.400 0.007 0.000 2.454 64 D HA 0.151 4.793 4.640 0.004 0.000 0.219 64 D C 0.025 176.327 176.300 0.003 0.000 1.081 64 D CA -0.141 53.862 54.000 0.005 0.000 0.867 64 D CB 1.090 41.894 40.800 0.007 0.000 1.054 64 D HN -0.665 7.660 8.370 0.008 0.050 0.500 65 G N -1.768 107.035 108.800 0.004 0.000 2.200 65 G HA2 -0.280 3.905 3.960 0.004 0.000 0.267 65 G HA3 -0.280 3.682 3.960 0.002 0.000 0.267 65 G C -0.536 174.365 174.900 0.002 0.000 0.993 65 G CA 0.842 45.944 45.100 0.003 0.000 0.701 65 G HN -0.264 7.947 8.290 0.005 0.082 0.524 66 T N -1.884 112.671 114.554 0.001 0.000 2.897 66 T HA 0.003 4.352 4.350 -0.001 0.000 0.278 66 T C -1.078 173.622 174.700 -0.000 0.000 0.981 66 T CA -1.940 60.159 62.100 -0.001 0.000 0.973 66 T CB 1.638 70.503 68.868 -0.006 0.000 1.092 66 T HN -0.699 7.460 8.240 0.002 0.082 0.543 67 L N 3.357 124.579 121.223 -0.002 0.000 2.623 67 L HA -0.031 4.311 4.340 0.003 0.000 0.281 67 L C -1.007 175.861 176.870 -0.003 0.000 1.150 67 L CA 0.956 55.796 54.840 0.000 0.000 0.965 67 L CB -1.123 40.939 42.059 0.005 0.000 1.303 67 L HN 0.348 8.576 8.230 -0.003 0.000 0.467 68 Q N 4.232 124.033 119.800 0.002 0.000 2.249 68 Q HA 0.096 4.436 4.340 0.000 0.000 0.226 68 Q C -0.747 175.256 176.000 0.004 0.000 0.983 68 Q CA -0.396 55.410 55.803 0.005 0.000 0.930 68 Q CB 3.175 31.921 28.738 0.015 0.000 1.193 68 Q HN 0.602 8.796 8.270 0.004 0.079 0.508 69 S N -2.722 112.981 115.700 0.005 0.000 2.618 69 S HA 0.740 5.212 4.470 0.002 0.000 0.277 69 S C -1.374 173.231 174.600 0.008 0.000 1.138 69 S CA -1.131 57.070 58.200 0.001 0.000 0.844 69 S CB 3.675 66.868 63.200 -0.011 0.000 1.127 69 S HN 0.267 8.583 8.310 0.010 0.000 0.474 70 R N -1.455 119.046 120.500 0.001 0.000 2.766 70 R HA 0.410 4.889 4.340 0.018 -0.128 0.270 70 R C -1.876 174.414 176.300 -0.017 0.000 1.035 70 R CA -1.026 55.077 56.100 0.006 0.000 0.911 70 R CB 2.675 32.985 30.300 0.016 0.000 1.243 70 R HN -0.166 8.101 8.270 -0.005 0.000 0.460 71 L N 0.498 121.706 121.223 -0.025 0.000 2.280 71 L HA 0.272 4.580 4.340 -0.054 0.000 0.287 71 L C -1.798 175.027 176.870 -0.076 0.000 1.023 71 L CA -0.472 54.333 54.840 -0.059 0.000 0.819 71 L CB 2.246 44.255 42.059 -0.083 0.000 1.212 71 L HN 0.674 8.900 8.230 -0.007 0.000 0.420 72 V N 4.644 124.515 119.914 -0.071 0.000 2.715 72 V HA 0.773 5.046 4.120 -0.081 -0.201 0.310 72 V C -1.682 174.358 176.094 -0.090 0.000 1.054 72 V CA -1.893 60.363 62.300 -0.074 0.000 0.928 72 V CB 3.839 35.633 31.823 -0.048 0.000 1.007 72 V HN 0.069 8.222 8.190 -0.061 0.000 0.437 73 M N 6.675 126.217 119.600 -0.098 0.000 2.164 73 M HA 0.440 4.968 4.480 -0.091 -0.103 0.260 73 M C -2.768 173.485 176.300 -0.080 0.000 0.974 73 M CA -1.113 54.125 55.300 -0.103 0.000 1.020 73 M CB 2.783 35.294 32.600 -0.148 0.000 1.903 73 M HN -0.050 8.185 8.290 -0.092 0.000 0.469 74 R N 6.325 126.788 120.500 -0.062 0.000 2.368 74 R HA 0.699 5.181 4.340 -0.044 -0.168 0.302 74 R C 0.444 176.716 176.300 -0.046 0.000 1.002 74 R CA -1.921 54.151 56.100 -0.046 0.000 0.929 74 R CB 1.919 32.198 30.300 -0.035 0.000 1.073 74 R HN 0.536 8.770 8.270 -0.060 0.000 0.464 75 T N 0.628 115.160 114.554 -0.037 0.000 2.766 75 T HA 0.001 4.439 4.350 -0.043 -0.113 0.295 75 T C 1.126 175.812 174.700 -0.024 0.000 1.024 75 T CA 0.044 62.125 62.100 -0.032 0.000 1.018 75 T CB 0.969 69.824 68.868 -0.021 0.000 1.002 75 T HN 0.255 8.476 8.240 -0.032 0.000 0.532 76 Q N 1.667 121.455 119.800 -0.020 0.000 2.269 76 Q HA -0.077 4.254 4.340 -0.016 0.000 0.201 76 Q C 1.347 177.343 176.000 -0.008 0.000 0.946 76 Q CA 1.606 57.401 55.803 -0.013 0.000 0.877 76 Q CB -0.480 28.252 28.738 -0.010 0.000 0.963 76 Q HN 0.106 8.364 8.270 -0.020 0.000 0.472 77 G N 1.710 110.507 108.800 -0.006 0.000 2.798 77 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.202 77 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.202 77 G C 0.578 175.476 174.900 -0.004 0.000 1.432 77 G CA 0.661 45.760 45.100 -0.002 0.000 0.861 77 G HN 0.222 8.508 8.290 -0.006 0.000 0.598 78 S N 1.077 116.774 115.700 -0.003 0.000 2.582 78 S HA 0.048 4.516 4.470 -0.004 0.000 0.249 78 S C -0.791 173.805 174.600 -0.007 0.000 1.072 78 S CA -0.303 57.895 58.200 -0.004 0.000 1.115 78 S CB -0.564 62.635 63.200 -0.002 0.000 0.790 78 S HN 0.075 8.383 8.310 -0.003 0.000 0.459 79 L N -1.938 119.279 121.223 -0.010 0.000 3.983 79 L HA -0.504 4.080 4.340 -0.018 -0.255 0.453 79 L C -0.852 176.009 176.870 -0.015 0.000 1.119 79 L CA 1.164 55.996 54.840 -0.014 0.000 0.924 79 L CB -1.796 40.255 42.059 -0.013 0.000 1.831 79 L HN -0.165 7.962 8.230 -0.010 0.097 1.001 80 R N -1.860 118.633 120.500 -0.012 0.000 2.590 80 R HA -0.112 4.223 4.340 -0.009 0.000 0.274 80 R C -1.452 174.838 176.300 -0.017 0.000 1.061 80 R CA 0.135 56.229 56.100 -0.010 0.000 1.081 80 R CB 0.742 31.039 30.300 -0.005 0.000 0.984 80 R HN -0.688 7.533 8.270 -0.010 0.043 0.448 81 L N 5.468 126.682 121.223 -0.015 0.000 2.276 81 L HA 0.167 4.488 4.340 -0.033 0.000 0.286 81 L C 0.148 177.007 176.870 -0.018 0.000 1.061 81 L CA -0.803 54.024 54.840 -0.023 0.000 0.807 81 L CB 0.651 42.698 42.059 -0.020 0.000 1.177 81 L HN 0.339 8.563 8.230 -0.011 0.000 0.429 82 I N 1.139 121.691 120.570 -0.030 0.000 4.624 82 I HA 0.272 4.443 4.170 0.002 0.000 0.327 82 I C -2.090 174.006 176.117 -0.035 0.000 1.295 82 I CA -0.856 60.435 61.300 -0.015 0.000 1.267 82 I CB 1.941 39.939 38.000 -0.004 0.000 1.249 82 I HN -0.058 8.124 8.210 -0.047 0.000 0.440 83 L N 1.259 122.427 121.223 -0.091 0.000 2.372 83 L HA 0.353 4.606 4.340 -0.144 0.000 0.274 83 L C -2.720 174.075 176.870 -0.125 0.000 0.988 83 L CA -0.289 54.449 54.840 -0.171 0.000 0.833 83 L CB 2.150 43.999 42.059 -0.350 0.000 1.236 83 L HN -0.897 7.280 8.230 -0.087 0.000 0.410 84 N N 6.909 125.562 118.700 -0.078 0.000 2.594 84 N HA 0.478 5.383 4.740 -0.051 -0.196 0.280 84 N C -1.913 173.599 175.510 0.003 0.000 1.156 84 N CA 0.078 53.106 53.050 -0.037 0.000 0.831 84 N CB 2.285 40.762 38.487 -0.017 0.000 1.379 84 N HN 0.072 8.415 8.380 -0.061 0.000 0.536 85 T N 2.439 117.004 114.554 0.018 0.000 2.916 85 T HA 0.290 4.696 4.350 0.094 0.000 0.305 85 T C -2.284 172.484 174.700 0.112 0.000 1.119 85 T CA -1.345 60.811 62.100 0.094 0.000 1.008 85 T CB 2.690 71.658 68.868 0.167 0.000 1.129 85 T HN -0.341 7.892 8.240 -0.012 0.000 0.480 86 K N 8.496 128.994 120.400 0.163 0.000 2.262 86 K HA 0.072 4.451 4.320 0.098 0.000 0.282 86 K C -0.733 176.035 176.600 0.281 0.000 1.066 86 K CA -0.709 55.674 56.287 0.160 0.000 0.901 86 K CB 0.246 32.823 32.500 0.128 0.000 1.089 86 K HN 0.247 8.598 8.250 0.170 0.000 0.476 87 L N 5.643 126.944 121.223 0.131 0.000 2.499 87 L HA -0.115 4.125 4.340 -0.167 0.000 0.281 87 L C -0.962 176.010 176.870 0.171 0.000 1.234 87 L CA 1.115 55.955 54.840 -0.001 0.000 0.839 87 L CB 0.560 42.545 42.059 -0.123 0.000 1.104 87 L HN -0.371 7.897 8.230 0.064 0.000 0.500 88 W N -2.460 118.846 121.300 0.010 0.000 3.031 88 W HA 0.322 4.979 4.660 -0.005 0.000 0.337 88 W C -0.682 175.835 176.519 -0.002 0.000 1.187 88 W CA -2.032 55.315 57.345 0.003 0.000 1.166 88 W CB 1.333 30.800 29.460 0.012 0.000 1.437 88 W HN -0.438 7.297 8.180 -0.742 0.000 0.551 89 A N 0.431 123.353 122.820 0.170 0.000 1.903 89 A HA -0.347 3.958 4.320 -0.026 0.000 0.219 89 A C 0.026 177.658 177.584 0.079 0.000 1.191 89 A CA 2.328 54.404 52.037 0.065 0.000 0.638 89 A CB -0.203 18.844 19.000 0.079 0.000 0.823 89 A HN 0.240 8.526 8.150 0.227 0.000 0.451 90 Q N -3.932 116.075 119.800 0.346 0.000 2.265 90 Q HA -0.046 4.407 4.340 0.188 0.000 0.217 90 Q C -0.544 175.640 176.000 0.305 0.000 0.916 90 Q CA -0.958 55.069 55.803 0.374 0.000 0.948 90 Q CB -1.090 27.897 28.738 0.416 0.000 1.020 90 Q HN 0.038 8.636 8.270 0.550 0.002 0.462 91 M N 2.791 122.087 119.600 -0.506 0.000 2.238 91 M HA -0.105 3.352 4.480 -1.705 0.000 0.347 91 M C -1.146 174.983 176.300 -0.286 0.000 1.173 91 M CA 0.115 54.778 55.300 -1.062 0.000 1.147 91 M CB 0.652 32.530 32.600 -1.204 0.000 1.547 91 M HN -0.072 7.777 8.290 -0.396 0.203 0.455 92 Q N 5.521 125.243 119.800 -0.130 0.000 2.340 92 Q HA 0.303 4.670 4.340 0.045 0.000 0.259 92 Q C -2.083 173.933 176.000 0.026 0.000 0.964 92 Q CA -0.475 55.348 55.803 0.033 0.000 0.900 92 Q CB 1.448 30.271 28.738 0.141 0.000 1.228 92 Q HN 0.017 8.189 8.270 -0.162 0.000 0.449 93 I N 5.026 125.633 120.570 0.062 0.000 2.611 93 I HA 0.656 5.114 4.170 0.123 -0.214 0.287 93 I C -2.322 173.886 176.117 0.152 0.000 1.184 93 I CA -0.722 60.647 61.300 0.114 0.000 1.054 93 I CB 2.602 40.670 38.000 0.113 0.000 1.257 93 I HN 0.437 8.688 8.210 0.068 0.000 0.435 94 D N 8.548 129.021 120.400 0.122 0.000 2.671 94 D HA 0.376 5.067 4.640 0.085 0.000 0.232 94 D C -1.748 174.490 176.300 -0.103 0.000 1.114 94 D CA -0.706 53.322 54.000 0.046 0.000 0.858 94 D CB 4.779 45.587 40.800 0.013 0.000 1.544 94 D HN 0.203 8.652 8.370 0.132 0.000 0.471 95 K N 4.276 124.520 120.400 -0.260 0.000 2.219 95 K HA 0.126 4.068 4.320 -0.629 0.000 0.280 95 K C -0.289 176.136 176.600 -0.292 0.000 1.104 95 K CA -0.871 55.111 56.287 -0.509 0.000 0.925 95 K CB -0.434 31.630 32.500 -0.728 0.000 1.261 95 K HN 0.372 8.537 8.250 -0.142 0.000 0.445 96 A N 7.243 129.905 122.820 -0.264 0.000 1.930 96 A HA -0.097 4.071 4.320 -0.254 0.000 0.217 96 A C 0.013 177.495 177.584 -0.169 0.000 1.175 96 A CA 1.558 53.443 52.037 -0.253 0.000 0.627 96 A CB 0.414 19.193 19.000 -0.367 0.000 0.815 96 A HN 0.281 8.285 8.150 -0.244 0.000 0.443 97 S N -5.648 109.957 115.700 -0.158 0.000 2.688 97 S HA 0.239 4.647 4.470 -0.103 0.000 0.275 97 S C -1.645 172.881 174.600 -0.124 0.000 1.175 97 S CA -0.711 57.421 58.200 -0.113 0.000 0.818 97 S CB 2.151 65.311 63.200 -0.068 0.000 1.157 97 S HN -0.613 7.585 8.310 -0.186 0.000 0.482 98 E N -1.029 119.122 120.200 -0.081 0.000 2.511 98 E HA -0.121 4.179 4.350 -0.084 0.000 0.196 98 E C -0.017 176.555 176.600 -0.048 0.000 1.066 98 E CA 2.044 58.406 56.400 -0.064 0.000 0.871 98 E CB 0.161 29.839 29.700 -0.037 0.000 0.863 98 E HN 0.440 8.762 8.360 -0.063 0.000 0.520 99 K N -3.164 117.206 120.400 -0.049 0.000 2.550 99 K HA 0.096 4.483 4.320 -0.021 -0.080 0.205 99 K C -1.400 175.182 176.600 -0.031 0.000 1.429 99 K CA 0.663 56.933 56.287 -0.029 0.000 0.997 99 K CB 2.157 34.648 32.500 -0.014 0.000 1.328 99 K HN -0.040 8.078 8.250 -0.059 0.097 0.546 100 S N -1.457 114.216 115.700 -0.046 0.000 2.578 100 S HA 0.942 5.651 4.470 -0.027 -0.255 0.301 100 S C -1.147 173.421 174.600 -0.054 0.000 1.091 100 S CA -1.681 56.497 58.200 -0.036 0.000 1.032 100 S CB 2.740 65.925 63.200 -0.025 0.000 1.064 100 S HN -0.587 7.689 8.310 -0.056 0.000 0.508 101 I N -0.745 119.819 120.570 -0.010 0.000 2.769 101 I HA 0.276 4.401 4.170 -0.075 0.000 0.298 101 I C -1.931 174.284 176.117 0.163 0.000 1.128 101 I CA -0.774 60.525 61.300 -0.002 0.000 1.031 101 I CB 4.662 42.626 38.000 -0.061 0.000 1.235 101 I HN -0.160 8.044 8.210 -0.010 0.000 0.423 102 H N 4.188 123.229 119.070 -0.047 0.000 2.673 102 H HA 0.691 5.431 4.556 0.026 -0.169 0.293 102 H C -0.779 174.590 175.328 0.069 0.000 1.065 102 H CA -1.752 54.312 56.048 0.027 0.000 1.236 102 H CB 1.104 30.900 29.762 0.056 0.000 1.389 102 H HN 0.105 8.473 8.280 0.146 0.000 0.481 103 I N 1.508 122.176 120.570 0.163 0.000 2.569 103 I HA 0.850 5.253 4.170 0.133 -0.154 0.296 103 I C -1.825 174.424 176.117 0.219 0.000 1.028 103 I CA -2.570 58.821 61.300 0.152 0.000 1.082 103 I CB 3.705 41.768 38.000 0.105 0.000 1.264 103 I HN 0.438 8.724 8.210 0.127 0.000 0.429 104 T N 2.393 117.063 114.554 0.194 0.000 2.767 104 T HA 0.614 5.351 4.350 0.337 -0.185 0.288 104 T C -0.386 174.549 174.700 0.392 0.000 0.963 104 T CA -1.814 60.470 62.100 0.306 0.000 1.019 104 T CB 1.033 70.088 68.868 0.310 0.000 0.923 104 T HN 0.111 8.417 8.240 0.110 0.000 0.468 105 A N 5.170 128.352 122.820 0.604 0.000 2.564 105 A HA 0.357 4.982 4.320 0.508 0.000 0.288 105 A C -2.791 175.144 177.584 0.585 0.000 1.164 105 A CA -1.235 51.115 52.037 0.522 0.000 0.712 105 A CB 3.691 22.786 19.000 0.158 0.000 1.303 105 A HN 0.433 9.023 8.150 0.733 0.000 0.418 106 M N -1.372 118.457 119.600 0.382 0.000 2.364 106 M HA 0.493 5.409 4.480 0.317 -0.246 0.334 106 M C -0.836 175.600 176.300 0.227 0.000 1.107 106 M CA -1.139 54.332 55.300 0.284 0.000 0.988 106 M CB 3.061 35.758 32.600 0.162 0.000 1.673 106 M HN 0.047 8.520 8.290 0.306 0.000 0.441 107 D N 1.256 121.803 120.400 0.244 0.000 2.369 107 D HA -0.037 4.711 4.640 0.179 0.000 0.241 107 D C 1.366 177.725 176.300 0.099 0.000 1.271 107 D CA 0.712 54.823 54.000 0.185 0.000 0.942 107 D CB 2.106 43.022 40.800 0.194 0.000 1.129 107 D HN -0.316 8.205 8.370 0.251 0.000 0.476 108 T N -1.782 112.814 114.554 0.070 0.000 2.976 108 T HA 0.006 4.381 4.350 0.040 0.000 0.257 108 T C 1.095 175.820 174.700 0.041 0.000 1.051 108 T CA 2.102 64.228 62.100 0.044 0.000 1.141 108 T CB 0.757 69.641 68.868 0.027 0.000 0.881 108 T HN 0.307 8.591 8.240 0.075 0.000 0.461 109 E N 0.775 121.004 120.200 0.048 0.000 2.094 109 E HA -0.032 4.337 4.350 0.031 0.000 0.193 109 E C 1.174 177.799 176.600 0.042 0.000 0.950 109 E CA 1.386 57.809 56.400 0.039 0.000 0.842 109 E CB 0.792 30.515 29.700 0.037 0.000 0.816 109 E HN -0.565 8.032 8.360 0.059 -0.201 0.465 110 D N -1.031 119.402 120.400 0.055 0.000 2.264 110 D HA -0.097 4.567 4.640 0.039 0.000 0.208 110 D C -0.541 175.789 176.300 0.051 0.000 0.966 110 D CA 1.195 55.227 54.000 0.052 0.000 0.864 110 D CB 0.074 40.912 40.800 0.064 0.000 0.933 110 D HN -0.650 8.002 8.370 0.067 -0.242 0.499 111 Q N -4.924 114.913 119.800 0.061 0.000 2.435 111 Q HA -0.318 4.250 4.340 0.064 -0.190 0.286 111 Q C -1.118 174.911 176.000 0.050 0.000 1.229 111 Q CA 0.610 56.444 55.803 0.052 0.000 0.884 111 Q CB -1.492 27.263 28.738 0.029 0.000 1.245 111 Q HN -0.031 8.243 8.270 0.069 0.037 0.488 112 G N -4.148 104.696 108.800 0.073 0.000 2.448 112 G HA2 0.215 4.196 3.960 0.036 0.000 0.324 112 G HA3 0.215 4.205 3.960 0.051 0.000 0.324 112 G C -1.726 173.233 174.900 0.099 0.000 1.203 112 G CA -1.436 43.700 45.100 0.061 0.000 0.954 112 G HN -0.519 7.807 8.290 0.094 0.021 0.480 113 V N 3.397 123.358 119.914 0.079 0.000 2.439 113 V HA 0.209 4.679 4.120 0.215 -0.221 0.271 113 V C 0.012 176.160 176.094 0.089 0.000 1.040 113 V CA 0.835 63.213 62.300 0.130 0.000 1.002 113 V CB -0.155 31.730 31.823 0.103 0.000 1.000 113 V HN 0.310 8.525 8.190 0.042 0.000 0.477 114 K N 6.377 126.812 120.400 0.058 0.000 2.444 114 K HA 0.440 4.736 4.320 -0.040 0.000 0.252 114 K C -1.636 174.860 176.600 -0.173 0.000 0.993 114 K CA -2.581 53.634 56.287 -0.120 0.000 0.847 114 K CB 3.095 35.413 32.500 -0.304 0.000 1.340 114 K HN 0.377 8.730 8.250 0.171 0.000 0.446 115 V N 1.004 120.841 119.914 -0.128 0.000 2.387 115 V HA -0.078 4.084 4.120 0.070 0.000 0.260 115 V C -0.890 175.156 176.094 -0.079 0.000 1.054 115 V CA 0.922 63.213 62.300 -0.015 0.000 0.967 115 V CB -0.811 31.052 31.823 0.067 0.000 1.036 115 V HN 0.368 8.504 8.190 -0.090 0.000 0.481 116 F N 7.470 127.480 119.950 0.100 0.000 2.403 116 F HA 0.590 5.333 4.527 0.109 -0.151 0.326 116 F C -0.597 175.134 175.800 -0.115 0.000 1.081 116 F CA -0.704 57.321 58.000 0.042 0.000 1.041 116 F CB 2.865 41.882 39.000 0.028 0.000 1.234 116 F HN 0.658 9.111 8.300 0.255 0.000 0.503 117 L N -1.064 120.173 121.223 0.023 0.000 2.323 117 L HA 1.075 5.518 4.340 -0.227 -0.239 0.265 117 L C -1.867 174.952 176.870 -0.086 0.000 1.012 117 L CA -1.708 53.005 54.840 -0.210 0.000 0.820 117 L CB 4.906 46.593 42.059 -0.619 0.000 1.334 117 L HN 0.044 8.377 8.230 0.172 0.000 0.427 118 I N 1.045 121.572 120.570 -0.070 0.000 2.476 118 I HA 0.444 4.727 4.170 -0.111 -0.180 0.281 118 I C -1.538 174.566 176.117 -0.021 0.000 1.040 118 I CA -1.130 60.135 61.300 -0.059 0.000 1.094 118 I CB 1.896 39.875 38.000 -0.034 0.000 1.219 118 I HN -0.203 7.963 8.210 -0.074 0.000 0.450 119 S N 7.408 123.116 115.700 0.014 0.000 2.438 119 S HA 0.550 5.207 4.470 0.038 -0.164 0.293 119 S C -1.089 173.528 174.600 0.028 0.000 1.141 119 S CA -1.376 56.864 58.200 0.068 0.000 1.080 119 S CB 0.941 64.283 63.200 0.236 0.000 0.978 119 S HN -0.231 8.056 8.310 -0.038 0.000 0.479 120 A N 5.565 128.395 122.820 0.016 0.000 2.599 120 A HA 0.290 4.617 4.320 0.012 0.000 0.290 120 A C -2.317 175.272 177.584 0.008 0.000 1.101 120 A CA -0.995 51.047 52.037 0.008 0.000 0.674 120 A CB 3.519 22.519 19.000 -0.001 0.000 1.277 120 A HN 0.509 8.666 8.150 0.012 0.000 0.419 121 S N -1.776 113.928 115.700 0.007 0.000 2.559 121 S HA -0.118 4.355 4.470 0.006 0.000 0.282 121 S C 1.749 176.351 174.600 0.003 0.000 1.336 121 S CA -0.275 57.928 58.200 0.005 0.000 1.037 121 S CB 0.863 64.066 63.200 0.005 0.000 0.853 121 S HN 0.262 8.575 8.310 0.006 0.000 0.523 122 S N 5.506 121.206 115.700 0.001 0.000 2.423 122 S HA -0.260 4.455 4.470 -0.006 -0.248 0.238 122 S C 1.642 176.244 174.600 0.004 0.000 1.028 122 S CA 2.780 60.979 58.200 -0.001 0.000 1.000 122 S CB 0.002 63.201 63.200 -0.002 0.000 0.797 122 S HN 0.457 8.768 8.310 0.002 0.000 0.487 123 K N 0.389 120.792 120.400 0.006 0.000 2.056 123 K HA -0.148 4.180 4.320 0.012 0.000 0.205 123 K C 0.942 177.551 176.600 0.014 0.000 1.035 123 K CA 2.540 58.833 56.287 0.010 0.000 0.955 123 K CB -0.213 32.291 32.500 0.006 0.000 0.769 123 K HN -0.492 7.719 8.250 0.005 0.042 0.447 124 D N -0.051 120.355 120.400 0.010 0.000 2.133 124 D HA -0.308 4.570 4.640 0.011 -0.232 0.192 124 D C 2.589 178.901 176.300 0.021 0.000 1.001 124 D CA 3.293 57.300 54.000 0.011 0.000 0.844 124 D CB -1.062 39.741 40.800 0.005 0.000 0.944 124 D HN 0.060 8.434 8.370 0.007 0.000 0.447 125 T N 1.225 115.789 114.554 0.017 0.000 2.653 125 T HA -0.382 3.980 4.350 0.020 0.000 0.268 125 T C 2.176 176.914 174.700 0.062 0.000 1.035 125 T CA 4.986 67.099 62.100 0.021 0.000 1.154 125 T CB -0.475 68.389 68.868 -0.006 0.000 0.862 125 T HN 0.342 8.482 8.240 0.010 0.106 0.441 126 G N 0.311 109.149 108.800 0.062 0.000 2.422 126 G HA2 -0.283 3.789 3.960 0.186 0.000 0.218 126 G HA3 -0.283 3.728 3.960 0.084 0.000 0.218 126 G C 0.995 175.964 174.900 0.114 0.000 1.140 126 G CA 1.439 46.608 45.100 0.115 0.000 0.775 126 G HN -0.405 7.822 8.290 0.037 0.085 0.545 127 Q N 2.529 122.367 119.800 0.062 0.000 1.942 127 Q HA -0.366 3.989 4.340 0.025 0.000 0.203 127 Q C 2.643 178.669 176.000 0.043 0.000 0.987 127 Q CA 3.144 58.969 55.803 0.037 0.000 0.844 127 Q CB -0.071 28.678 28.738 0.018 0.000 0.911 127 Q HN -0.492 7.692 8.270 0.048 0.115 0.423 128 L N -2.828 118.425 121.223 0.050 0.000 2.051 128 L HA -0.400 3.954 4.340 0.024 0.000 0.214 128 L C 1.567 178.490 176.870 0.090 0.000 1.076 128 L CA 3.449 58.319 54.840 0.050 0.000 0.758 128 L CB -1.110 40.974 42.059 0.040 0.000 0.890 128 L HN -0.514 7.743 8.230 0.044 0.000 0.433 129 Y N 0.797 121.091 120.300 -0.009 0.000 2.114 129 Y HA -0.556 3.991 4.550 -0.004 0.000 0.284 129 Y C 1.168 177.076 175.900 0.013 0.000 1.143 129 Y CA 2.644 60.741 58.100 -0.006 0.000 1.135 129 Y CB -0.401 38.046 38.460 -0.021 0.000 0.980 129 Y HN -0.495 7.908 8.280 0.216 0.006 0.499 130 A N -4.343 118.407 122.820 -0.117 0.000 2.139 130 A HA -0.440 3.679 4.320 -0.335 0.000 0.221 130 A C 1.043 178.557 177.584 -0.116 0.000 1.159 130 A CA 2.552 54.480 52.037 -0.181 0.000 0.662 130 A CB -0.867 18.097 19.000 -0.060 0.000 0.796 130 A HN 0.393 8.473 8.150 0.071 0.113 0.463 131 A N -1.211 121.570 122.820 -0.065 0.000 1.859 131 A HA -0.107 4.203 4.320 -0.016 0.000 0.212 131 A C 1.617 179.199 177.584 -0.003 0.000 1.238 131 A CA 2.010 54.035 52.037 -0.020 0.000 0.613 131 A CB -0.385 18.610 19.000 -0.008 0.000 0.904 131 A HN -0.705 7.231 8.150 -0.043 0.188 0.457 132 L N -1.335 119.876 121.223 -0.020 0.000 1.987 132 L HA -0.675 3.651 4.340 -0.024 0.000 0.230 132 L C 1.876 178.737 176.870 -0.015 0.000 1.089 132 L CA 3.673 58.503 54.840 -0.018 0.000 0.802 132 L CB -1.001 41.067 42.059 0.016 0.000 0.905 132 L HN -0.364 7.859 8.230 -0.012 0.000 0.441 133 H N -1.657 117.294 119.070 -0.197 0.000 2.275 133 H HA -0.608 3.854 4.556 -0.158 0.000 0.287 133 H C 1.850 177.121 175.328 -0.095 0.000 1.097 133 H CA 3.787 59.723 56.048 -0.187 0.000 1.169 133 H CB 0.215 29.792 29.762 -0.309 0.000 1.349 133 H HN -0.682 7.531 8.280 -0.112 0.000 0.501 134 H N -1.097 117.891 119.070 -0.137 0.000 2.265 134 H HA -0.368 4.054 4.556 -0.222 0.000 0.293 134 H C 2.281 177.526 175.328 -0.138 0.000 1.089 134 H CA 3.533 59.485 56.048 -0.161 0.000 1.244 134 H CB -0.220 29.483 29.762 -0.098 0.000 1.355 134 H HN -0.264 8.086 8.280 0.117 0.000 0.485 135 R N -4.173 116.285 120.500 -0.070 0.000 2.198 135 R HA -0.344 3.931 4.340 -0.109 0.000 0.258 135 R C 2.018 178.209 176.300 -0.183 0.000 1.173 135 R CA 3.132 59.163 56.100 -0.116 0.000 0.991 135 R CB -0.367 29.896 30.300 -0.062 0.000 0.879 135 R HN -0.336 7.962 8.270 0.048 0.000 0.460 136 I N -2.522 117.924 120.570 -0.205 0.000 2.628 136 I HA -0.197 3.869 4.170 -0.174 0.000 0.255 136 I C 1.023 176.998 176.117 -0.237 0.000 1.119 136 I CA 1.643 62.820 61.300 -0.206 0.000 1.448 136 I CB 0.619 38.501 38.000 -0.196 0.000 1.133 136 I HN -0.296 7.635 8.210 -0.190 0.165 0.438 137 L N -0.240 120.787 121.223 -0.327 0.000 2.129 137 L HA -0.528 3.655 4.340 -0.261 0.000 0.212 137 L C 2.389 179.086 176.870 -0.288 0.000 1.087 137 L CA 3.436 58.083 54.840 -0.321 0.000 0.757 137 L CB -0.990 40.851 42.059 -0.365 0.000 0.896 137 L HN 0.001 7.944 8.230 -0.364 0.068 0.434 138 A N -2.465 120.128 122.820 -0.379 0.000 2.014 138 A HA -0.182 3.981 4.320 -0.262 0.000 0.218 138 A C 0.970 178.458 177.584 -0.160 0.000 1.163 138 A CA 2.598 54.459 52.037 -0.295 0.000 0.652 138 A CB -0.421 18.368 19.000 -0.352 0.000 0.808 138 A HN -0.008 7.837 8.150 -0.463 0.027 0.449 139 L N -4.591 116.549 121.223 -0.138 0.000 2.102 139 L HA -0.254 4.054 4.340 -0.054 0.000 0.202 139 L C 1.863 178.702 176.870 -0.051 0.000 1.076 139 L CA 2.210 57.008 54.840 -0.070 0.000 0.761 139 L CB -0.300 41.734 42.059 -0.042 0.000 0.921 139 L HN -0.405 7.566 8.230 -0.174 0.156 0.444 140 R N -2.581 117.878 120.500 -0.068 0.000 2.193 140 R HA -0.324 4.005 4.340 -0.018 0.000 0.229 140 R C 2.569 178.842 176.300 -0.045 0.000 1.110 140 R CA 3.323 59.396 56.100 -0.046 0.000 0.988 140 R CB -0.641 29.624 30.300 -0.058 0.000 0.871 140 R HN 0.345 8.555 8.270 -0.100 0.000 0.458 141 S N -2.292 113.369 115.700 -0.065 0.000 2.489 141 S HA -0.168 4.276 4.470 -0.043 0.000 0.228 141 S C 0.337 174.916 174.600 -0.035 0.000 0.995 141 S CA 2.145 60.314 58.200 -0.052 0.000 0.934 141 S CB -0.072 63.087 63.200 -0.068 0.000 0.771 141 S HN -0.565 7.649 8.310 -0.089 0.043 0.522 142 R N -0.527 119.954 120.500 -0.032 0.000 2.074 142 R HA -0.093 4.236 4.340 -0.018 0.000 0.218 142 R C 1.922 178.217 176.300 -0.009 0.000 1.137 142 R CA 1.606 57.694 56.100 -0.019 0.000 0.998 142 R CB 0.627 30.916 30.300 -0.018 0.000 0.895 142 R HN -0.466 7.602 8.270 -0.039 0.178 0.442 143 V N -5.197 114.715 119.914 -0.005 0.000 2.324 143 V HA -0.314 3.810 4.120 0.006 0.000 0.250 143 V C 0.255 176.350 176.094 0.002 0.000 1.060 143 V CA 2.170 64.473 62.300 0.004 0.000 1.042 143 V CB 0.153 31.985 31.823 0.013 0.000 0.650 143 V HN -0.653 7.533 8.190 -0.007 0.000 0.450 144 E N -0.087 120.111 120.200 -0.003 0.000 2.204 144 E HA 0.095 4.446 4.350 0.001 0.000 0.276 144 E C -0.649 175.948 176.600 -0.006 0.000 0.974 144 E CA -0.894 55.504 56.400 -0.003 0.000 0.815 144 E CB 1.186 30.884 29.700 -0.003 0.000 1.119 144 E HN -0.787 7.563 8.360 -0.007 0.006 0.393 145 S N 2.108 117.806 115.700 -0.003 0.000 2.371 145 S HA -0.181 4.286 4.470 -0.005 0.000 0.224 145 S C 0.705 175.302 174.600 -0.005 0.000 1.029 145 S CA 1.415 59.613 58.200 -0.004 0.000 0.978 145 S CB 0.299 63.498 63.200 -0.002 0.000 0.833 145 S HN 0.260 8.569 8.310 -0.001 0.000 0.466 146 G N 0.929 109.726 108.800 -0.004 0.000 2.384 146 G HA2 -0.169 3.788 3.960 -0.005 0.000 0.668 146 G HA3 -0.169 3.788 3.960 -0.005 0.000 0.668 146 G C -3.066 171.833 174.900 -0.002 0.000 1.280 146 G CA -0.800 44.297 45.100 -0.004 0.000 0.992 146 G HN -0.481 7.807 8.290 -0.003 0.000 0.512 147 P HA 0.030 4.450 4.420 0.001 0.000 0.270 147 P C -0.976 176.325 177.300 0.000 0.000 1.242 147 P CA -0.135 62.965 63.100 0.000 0.000 0.768 147 P CB 0.437 32.138 31.700 0.001 0.000 0.820 148 S N 3.101 118.802 115.700 0.001 0.000 2.439 148 S HA 0.041 4.512 4.470 0.000 0.000 0.282 148 S C 0.255 174.856 174.600 0.001 0.000 1.170 148 S CA -0.662 57.538 58.200 0.001 0.000 1.054 148 S CB 0.433 63.633 63.200 0.001 0.000 0.956 148 S HN 0.113 8.424 8.310 0.001 0.000 0.490 149 S N 6.559 122.260 115.700 0.001 0.000 2.537 149 S HA 0.030 4.501 4.470 0.001 0.000 0.286 149 S C 0.953 175.554 174.600 0.001 0.000 1.299 149 S CA 0.073 58.273 58.200 0.001 0.000 1.067 149 S CB 0.794 63.994 63.200 0.001 0.000 0.864 149 S HN 0.317 8.627 8.310 0.001 0.000 0.494 150 G N 0.000 108.801 108.800 0.001 0.000 5.446 150 G HA2 0.000 nan 3.960 nan 0.000 0.244 150 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 150 G CA 0.000 45.101 45.100 0.001 0.000 0.502 150 G HN 0.000 8.291 8.290 0.002 0.000 0.925