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 1j4w_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHMIDVPIP RFAVGIVIGR NGEMIKKIQN DAGVRIQFKP DDGTTPERIA DATA SEQUENCE QITGPPDRAQ HAAEIITDLL RSVQXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXQEFNFIV PTGKTGLIIG KGGETIKSIS QQSGARIELQ RNPPPNADPN DATA SEQUENCE MKLFTIRGTP QQIDYARQLI EEKI 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 3.966 3.960 0.011 0.000 0.244 1 G C 0.000 174.917 174.900 0.029 0.000 0.946 1 G CA 0.000 45.109 45.100 0.015 0.000 0.502 2 S N -0.030 115.684 115.700 0.024 0.000 2.579 2 S HA -0.082 4.420 4.470 0.054 0.000 0.275 2 S C -0.969 173.673 174.600 0.070 0.000 1.345 2 S CA -0.336 57.890 58.200 0.043 0.000 1.031 2 S CB 0.619 63.832 63.200 0.022 0.000 0.892 2 S HN -0.056 8.260 8.310 0.011 0.000 0.529 3 H N 2.717 121.781 119.070 -0.009 0.000 2.764 3 H HA -0.011 4.539 4.556 -0.009 0.000 0.341 3 H C -0.980 174.340 175.328 -0.015 0.000 1.072 3 H CA 0.879 56.921 56.048 -0.009 0.000 1.444 3 H CB 1.150 30.909 29.762 -0.005 0.000 1.458 3 H HN -0.081 8.306 8.280 0.178 0.000 0.572 4 M N 4.919 124.213 119.600 -0.510 0.000 2.243 4 M HA 0.473 4.959 4.480 -0.222 -0.138 0.324 4 M C -0.969 175.054 176.300 -0.463 0.000 1.031 4 M CA -0.880 54.210 55.300 -0.350 0.000 0.949 4 M CB 1.928 34.403 32.600 -0.209 0.000 1.615 4 M HN 0.051 7.958 8.290 -0.638 0.000 0.430 5 I N 0.359 120.765 120.570 -0.273 0.000 2.533 5 I HA 0.519 4.570 4.170 -0.197 0.000 0.290 5 I C -1.818 174.238 176.117 -0.102 0.000 1.056 5 I CA -1.466 59.728 61.300 -0.177 0.000 1.057 5 I CB 2.934 40.887 38.000 -0.079 0.000 1.240 5 I HN 0.800 8.895 8.210 -0.192 0.000 0.423 6 D N 5.131 125.486 120.400 -0.076 0.000 2.312 6 D HA 0.629 5.419 4.640 -0.066 -0.190 0.248 6 D C -0.676 175.607 176.300 -0.028 0.000 1.086 6 D CA -1.690 52.278 54.000 -0.053 0.000 0.948 6 D CB 1.266 42.041 40.800 -0.041 0.000 1.162 6 D HN 0.141 8.467 8.370 -0.074 0.000 0.446 7 V N -0.529 119.376 119.914 -0.015 0.000 2.567 7 V HA 0.344 4.463 4.120 -0.003 0.000 0.298 7 V C -2.354 173.747 176.094 0.010 0.000 1.047 7 V CA -2.920 59.380 62.300 -0.000 0.000 0.880 7 V CB 3.746 35.571 31.823 0.004 0.000 1.009 7 V HN 0.474 8.553 8.190 -0.015 0.102 0.429 8 P HA 0.054 4.475 4.420 0.002 0.000 0.276 8 P C -1.523 175.764 177.300 -0.022 0.000 1.235 8 P CA -0.408 62.690 63.100 -0.004 0.000 0.772 8 P CB 0.001 31.697 31.700 -0.006 0.000 0.871 9 I N 1.806 122.350 120.570 -0.043 0.000 2.586 9 I HA 0.346 4.446 4.170 -0.117 0.000 0.288 9 I C -3.160 172.838 176.117 -0.199 0.000 1.147 9 I CA -2.969 58.265 61.300 -0.111 0.000 1.047 9 I CB 3.674 41.625 38.000 -0.081 0.000 1.244 9 I HN 0.537 8.729 8.210 -0.029 0.000 0.429 10 P HA 0.018 4.304 4.420 -0.223 0.000 0.265 10 P C 0.128 177.128 177.300 -0.500 0.000 1.187 10 P CA 0.039 62.863 63.100 -0.460 0.000 0.766 10 P CB 0.584 31.726 31.700 -0.930 0.000 0.820 11 R N 4.409 124.753 120.500 -0.260 0.000 2.105 11 R HA -0.360 3.870 4.340 -0.183 0.000 0.239 11 R C 1.497 177.691 176.300 -0.176 0.000 1.135 11 R CA 2.900 58.899 56.100 -0.169 0.000 0.967 11 R CB -0.109 30.164 30.300 -0.044 0.000 0.861 11 R HN -0.317 7.867 8.270 -0.143 0.000 0.442 12 F N -6.781 113.146 119.950 -0.039 0.000 2.546 12 F HA -0.037 4.465 4.527 -0.041 0.000 0.298 12 F C -0.496 175.279 175.800 -0.041 0.000 1.120 12 F CA 0.372 58.350 58.000 -0.037 0.000 1.456 12 F CB -0.915 38.070 39.000 -0.025 0.000 1.088 12 F HN -0.171 8.085 8.300 -0.058 0.009 0.572 13 A N -1.430 120.902 122.820 -0.813 0.000 2.288 13 A HA 0.162 4.383 4.320 -0.164 0.000 0.216 13 A C 1.430 178.842 177.584 -0.286 0.000 1.199 13 A CA 0.125 51.870 52.037 -0.486 0.000 0.891 13 A CB 0.685 19.264 19.000 -0.702 0.000 0.923 13 A HN -0.123 7.173 8.150 -1.084 0.204 0.500 14 V N 1.707 121.438 119.914 -0.304 0.000 2.392 14 V HA -0.535 3.422 4.120 -0.271 0.000 0.249 14 V C 0.594 176.531 176.094 -0.262 0.000 1.059 14 V CA 3.418 65.537 62.300 -0.302 0.000 1.051 14 V CB 0.008 31.606 31.823 -0.374 0.000 0.658 14 V HN -0.217 7.642 8.190 -0.346 0.123 0.455 15 G N -1.858 106.832 108.800 -0.183 0.000 2.479 15 G HA2 -0.334 3.537 3.960 -0.149 0.000 0.220 15 G HA3 -0.334 3.579 3.960 -0.079 0.000 0.220 15 G C 1.019 175.873 174.900 -0.076 0.000 1.115 15 G CA 2.038 47.065 45.100 -0.121 0.000 0.757 15 G HN 0.110 8.289 8.290 -0.164 0.012 0.560 16 I N 0.018 120.546 120.570 -0.069 0.000 2.286 16 I HA -0.313 3.849 4.170 -0.013 0.000 0.245 16 I C 0.644 176.752 176.117 -0.015 0.000 1.104 16 I CA 1.776 63.059 61.300 -0.028 0.000 1.397 16 I CB 0.412 38.400 38.000 -0.020 0.000 1.072 16 I HN -0.204 7.771 8.210 -0.096 0.177 0.417 17 V N -1.481 118.422 119.914 -0.019 0.000 2.323 17 V HA -0.453 3.697 4.120 0.050 0.000 0.244 17 V C 1.036 177.178 176.094 0.080 0.000 1.041 17 V CA 3.735 66.066 62.300 0.053 0.000 1.025 17 V CB 0.174 32.075 31.823 0.131 0.000 0.656 17 V HN -0.780 7.375 8.190 -0.059 0.000 0.451 18 I N -4.701 115.883 120.570 0.022 0.000 2.202 18 I HA -0.381 3.884 4.170 0.157 0.000 0.242 18 I C 0.317 176.448 176.117 0.024 0.000 1.091 18 I CA 1.946 63.271 61.300 0.043 0.000 1.368 18 I CB 0.290 38.236 38.000 -0.091 0.000 1.058 18 I HN -0.743 7.417 8.210 -0.085 0.000 0.410 19 G N -3.534 105.262 108.800 -0.007 0.000 2.758 19 G HA2 -0.387 3.621 3.960 -0.003 0.000 0.686 19 G HA3 -0.387 3.581 3.960 0.012 0.000 0.686 19 G C -1.543 173.355 174.900 -0.003 0.000 1.389 19 G CA -0.982 44.119 45.100 0.001 0.000 0.845 19 G HN -0.348 7.799 8.290 -0.033 0.123 0.572 20 R N 1.282 121.782 120.500 -0.000 0.000 2.438 20 R HA -0.041 4.296 4.340 -0.006 0.000 0.287 20 R C 0.683 176.986 176.300 0.005 0.000 1.077 20 R CA 0.420 56.519 56.100 -0.001 0.000 1.034 20 R CB 0.360 30.660 30.300 0.001 0.000 0.993 20 R HN 0.400 8.671 8.270 0.002 0.000 0.459 21 N N 1.694 120.397 118.700 0.005 0.000 2.815 21 N HA -0.375 4.371 4.740 0.009 0.000 0.247 21 N C -0.776 174.744 175.510 0.016 0.000 1.030 21 N CA 0.842 53.898 53.050 0.010 0.000 0.881 21 N CB -0.770 37.722 38.487 0.009 0.000 1.134 21 N HN 0.774 9.155 8.380 0.002 0.000 0.582 22 G N -4.968 103.843 108.800 0.019 0.000 2.136 22 G HA2 -0.455 3.737 3.960 0.039 0.000 0.242 22 G HA3 -0.455 3.526 3.960 0.034 0.000 0.242 22 G C 0.137 175.053 174.900 0.027 0.000 0.989 22 G CA 0.567 45.686 45.100 0.031 0.000 0.682 22 G HN -0.308 7.799 8.290 0.013 0.191 0.522 23 E N 0.751 120.964 120.200 0.020 0.000 2.118 23 E HA -0.430 3.930 4.350 0.018 0.000 0.195 23 E C 1.631 178.245 176.600 0.022 0.000 0.992 23 E CA 3.285 59.696 56.400 0.019 0.000 0.804 23 E CB -0.117 29.592 29.700 0.014 0.000 0.741 23 E HN 0.092 8.313 8.360 0.016 0.149 0.458 24 M N -1.781 117.834 119.600 0.025 0.000 2.115 24 M HA -0.182 4.313 4.480 0.024 0.000 0.261 24 M C 2.012 178.335 176.300 0.038 0.000 1.079 24 M CA 2.123 57.440 55.300 0.029 0.000 1.143 24 M CB -0.489 32.128 32.600 0.029 0.000 1.332 24 M HN -0.651 7.641 8.290 0.024 0.012 0.421 25 I N 1.226 121.828 120.570 0.053 0.000 2.163 25 I HA -0.580 3.627 4.170 0.061 0.000 0.243 25 I C 1.582 177.723 176.117 0.040 0.000 1.085 25 I CA 4.490 65.827 61.300 0.062 0.000 1.347 25 I CB -0.028 38.030 38.000 0.097 0.000 1.044 25 I HN -0.349 7.896 8.210 0.057 0.000 0.408 26 K N -1.432 118.989 120.400 0.035 0.000 2.057 26 K HA -0.345 3.989 4.320 0.024 0.000 0.207 26 K C 2.396 179.010 176.600 0.023 0.000 1.049 26 K CA 3.442 59.744 56.287 0.026 0.000 0.931 26 K CB -0.397 32.117 32.500 0.023 0.000 0.714 26 K HN 0.337 8.500 8.250 0.039 0.110 0.440 27 K N 0.112 120.526 120.400 0.023 0.000 2.001 27 K HA -0.246 4.085 4.320 0.020 0.000 0.208 27 K C 2.368 178.982 176.600 0.024 0.000 1.048 27 K CA 3.096 59.396 56.287 0.022 0.000 0.932 27 K CB -0.024 32.488 32.500 0.021 0.000 0.715 27 K HN -0.646 7.619 8.250 0.025 0.000 0.437 28 I N -0.447 120.138 120.570 0.026 0.000 2.226 28 I HA -0.572 3.615 4.170 0.029 0.000 0.245 28 I C 1.699 177.831 176.117 0.025 0.000 1.100 28 I CA 3.972 65.288 61.300 0.026 0.000 1.374 28 I CB -0.279 37.735 38.000 0.023 0.000 1.057 28 I HN 0.648 8.758 8.210 0.027 0.116 0.413 29 Q N 1.090 120.902 119.800 0.022 0.000 2.061 29 Q HA -0.459 3.888 4.340 0.012 0.000 0.204 29 Q C 2.666 178.676 176.000 0.017 0.000 0.984 29 Q CA 3.606 59.418 55.803 0.015 0.000 0.846 29 Q CB -0.185 28.560 28.738 0.012 0.000 0.902 29 Q HN 0.802 8.957 8.270 0.024 0.129 0.421 30 N N -1.535 117.176 118.700 0.019 0.000 2.171 30 N HA -0.249 4.499 4.740 0.015 0.000 0.184 30 N C 1.923 177.447 175.510 0.022 0.000 1.021 30 N CA 2.557 55.617 53.050 0.018 0.000 0.854 30 N CB -0.065 38.431 38.487 0.016 0.000 0.994 30 N HN -0.076 8.209 8.380 0.019 0.106 0.426 31 D N -1.107 119.310 120.400 0.028 0.000 2.117 31 D HA -0.168 4.491 4.640 0.032 0.000 0.198 31 D C 0.712 177.042 176.300 0.050 0.000 0.982 31 D CA 2.629 56.651 54.000 0.038 0.000 0.828 31 D CB 0.820 41.646 40.800 0.044 0.000 0.967 31 D HN 0.130 8.338 8.370 0.027 0.178 0.464 32 A N -4.972 117.880 122.820 0.053 0.000 2.140 32 A HA 0.125 4.503 4.320 0.097 0.000 0.209 32 A C 0.227 177.838 177.584 0.045 0.000 1.181 32 A CA 0.081 52.161 52.037 0.071 0.000 0.824 32 A CB 1.343 20.388 19.000 0.075 0.000 0.879 32 A HN 0.254 8.297 8.150 0.043 0.132 0.480 33 G N -0.409 108.408 108.800 0.029 0.000 2.326 33 G HA2 -0.250 3.794 3.960 0.013 0.000 0.286 33 G HA3 -0.250 3.720 3.960 0.018 0.000 0.286 33 G C -1.744 173.164 174.900 0.012 0.000 1.096 33 G CA 0.473 45.584 45.100 0.017 0.000 1.003 33 G HN 0.334 8.506 8.290 0.027 0.135 0.503 34 V N -7.881 112.036 119.914 0.005 0.000 3.078 34 V HA 0.658 4.862 4.120 -0.009 -0.089 0.311 34 V C -2.143 173.934 176.094 -0.028 0.000 1.138 34 V CA -3.292 59.002 62.300 -0.009 0.000 1.007 34 V CB 3.257 35.075 31.823 -0.007 0.000 1.045 34 V HN -1.042 7.152 8.190 0.007 0.000 0.432 35 R N 2.072 122.543 120.500 -0.049 0.000 2.437 35 R HA 0.409 4.713 4.340 -0.060 0.000 0.310 35 R C -1.317 174.903 176.300 -0.134 0.000 0.955 35 R CA -1.418 54.639 56.100 -0.073 0.000 0.851 35 R CB 2.447 32.709 30.300 -0.063 0.000 1.161 35 R HN -0.296 7.945 8.270 -0.048 0.000 0.446 36 I N 5.524 125.979 120.570 -0.192 0.000 2.339 36 I HA 0.305 4.437 4.170 -0.344 -0.169 0.290 36 I C -1.217 174.553 176.117 -0.580 0.000 0.994 36 I CA -1.047 60.016 61.300 -0.395 0.000 1.191 36 I CB 1.243 38.980 38.000 -0.440 0.000 1.343 36 I HN 0.452 8.576 8.210 -0.142 0.000 0.458 37 Q N 7.878 127.345 119.800 -0.556 0.000 2.357 37 Q HA 0.369 4.479 4.340 -0.382 0.000 0.266 37 Q C -1.593 174.107 176.000 -0.500 0.000 1.021 37 Q CA -1.937 53.604 55.803 -0.436 0.000 0.784 37 Q CB 2.099 30.716 28.738 -0.202 0.000 1.243 37 Q HN 0.715 8.601 8.270 -0.454 0.112 0.465 38 F N 6.008 125.944 119.950 -0.024 0.000 2.399 38 F HA 0.355 5.003 4.527 -0.031 -0.140 0.342 38 F C 0.530 176.315 175.800 -0.024 0.000 1.106 38 F CA -0.184 57.799 58.000 -0.027 0.000 1.196 38 F CB 0.776 39.758 39.000 -0.029 0.000 1.163 38 F HN 0.388 8.519 8.300 -0.282 0.000 0.547 39 K N 1.383 121.863 120.400 0.134 0.000 2.385 39 K HA 0.617 4.974 4.320 0.062 0.000 0.248 39 K C -2.428 174.209 176.600 0.061 0.000 0.955 39 K CA -3.189 53.137 56.287 0.066 0.000 0.816 39 K CB 0.419 32.931 32.500 0.021 0.000 1.250 39 K HN 0.631 8.971 8.250 0.149 0.000 0.434 40 P HA -0.248 4.187 4.420 0.026 0.000 0.272 40 P C -1.600 175.713 177.300 0.022 0.000 1.210 40 P CA -0.054 63.061 63.100 0.026 0.000 0.789 40 P CB 0.143 31.853 31.700 0.017 0.000 0.849 41 D N -0.833 119.576 120.400 0.014 0.000 2.359 41 D HA -0.216 4.488 4.640 0.011 -0.056 0.250 41 D C -0.654 175.651 176.300 0.008 0.000 1.264 41 D CA -0.466 53.540 54.000 0.010 0.000 0.911 41 D CB -0.618 40.185 40.800 0.005 0.000 1.056 41 D HN 0.017 8.394 8.370 0.011 0.000 0.499 42 D N 3.098 123.502 120.400 0.008 0.000 2.295 42 D HA 0.011 4.654 4.640 0.005 0.000 0.248 42 D C 0.550 176.853 176.300 0.005 0.000 1.154 42 D CA 0.254 54.257 54.000 0.005 0.000 0.857 42 D CB 0.386 41.188 40.800 0.003 0.000 1.117 42 D HN -0.360 8.015 8.370 0.009 0.000 0.468 43 G N 4.288 113.091 108.800 0.005 0.000 2.155 43 G HA2 -0.203 3.760 3.960 0.005 0.000 0.130 43 G HA3 -0.203 3.761 3.960 0.006 0.000 0.130 43 G C -0.134 174.770 174.900 0.007 0.000 1.027 43 G CA 0.021 45.124 45.100 0.006 0.000 0.705 43 G HN 0.305 8.598 8.290 0.005 0.000 0.496 44 T N -3.908 110.650 114.554 0.007 0.000 9.270 44 T HA -0.386 3.969 4.350 0.008 0.000 0.360 44 T C -0.528 174.179 174.700 0.011 0.000 1.823 44 T CA 2.051 64.156 62.100 0.008 0.000 2.748 44 T CB -1.541 67.331 68.868 0.008 0.000 2.671 44 T HN -0.144 8.099 8.240 0.006 0.000 1.169 45 T N -1.562 112.999 114.554 0.011 0.000 2.926 45 T HA 0.117 4.477 4.350 0.017 0.000 0.307 45 T C -0.204 174.505 174.700 0.014 0.000 1.059 45 T CA -1.916 60.193 62.100 0.014 0.000 1.122 45 T CB 0.168 69.043 68.868 0.013 0.000 0.972 45 T HN -0.315 7.769 8.240 0.009 0.161 0.545 46 P HA 0.249 4.680 4.420 0.018 0.000 0.237 46 P C -1.666 175.642 177.300 0.013 0.000 1.723 46 P CA -0.467 62.648 63.100 0.025 0.000 0.882 46 P CB -1.712 30.014 31.700 0.043 0.000 1.810 47 E N -3.050 117.146 120.200 -0.006 0.000 2.308 47 E HA 0.303 4.704 4.350 -0.069 -0.092 0.275 47 E C -1.897 174.683 176.600 -0.032 0.000 0.890 47 E CA -2.027 54.348 56.400 -0.040 0.000 0.754 47 E CB 2.754 32.428 29.700 -0.043 0.000 1.207 47 E HN -0.251 8.018 8.360 0.000 0.091 0.426 48 R N 1.396 121.866 120.500 -0.050 0.000 2.357 48 R HA 0.138 4.482 4.340 0.008 0.000 0.296 48 R C -0.472 175.846 176.300 0.030 0.000 1.052 48 R CA -0.351 55.745 56.100 -0.006 0.000 0.988 48 R CB 1.643 31.930 30.300 -0.021 0.000 1.025 48 R HN 0.100 8.315 8.270 -0.093 0.000 0.469 49 I N 2.917 123.521 120.570 0.055 0.000 2.365 49 I HA 0.092 4.412 4.170 0.040 -0.126 0.291 49 I C -1.519 174.665 176.117 0.112 0.000 1.004 49 I CA -0.261 61.073 61.300 0.056 0.000 1.311 49 I CB 1.119 39.133 38.000 0.025 0.000 1.401 49 I HN -0.298 7.942 8.210 0.051 0.000 0.491 50 A N 7.361 130.244 122.820 0.105 0.000 2.260 50 A HA 0.311 4.688 4.320 0.095 0.000 0.308 50 A C -2.095 175.431 177.584 -0.096 0.000 1.254 50 A CA -1.630 50.443 52.037 0.061 0.000 0.874 50 A CB 1.245 20.334 19.000 0.148 0.000 1.153 50 A HN 1.020 9.083 8.150 0.071 0.129 0.527 51 Q N 6.679 126.361 119.800 -0.196 0.000 2.390 51 Q HA 0.200 4.469 4.340 -0.119 0.000 0.249 51 Q C -1.319 174.559 176.000 -0.203 0.000 0.996 51 Q CA -1.196 54.508 55.803 -0.164 0.000 0.899 51 Q CB 1.035 29.688 28.738 -0.141 0.000 1.216 51 Q HN 0.541 8.531 8.270 -0.283 0.110 0.465 52 I N 8.004 128.483 120.570 -0.151 0.000 2.498 52 I HA 0.628 4.866 4.170 -0.163 -0.166 0.301 52 I C -0.815 175.240 176.117 -0.104 0.000 0.984 52 I CA -1.255 59.966 61.300 -0.131 0.000 1.204 52 I CB 2.208 40.155 38.000 -0.089 0.000 1.362 52 I HN 0.649 8.786 8.210 -0.122 0.000 0.471 53 T N -0.336 114.168 114.554 -0.084 0.000 2.900 53 T HA 0.861 5.336 4.350 -0.065 -0.164 0.303 53 T C -0.935 173.750 174.700 -0.025 0.000 1.142 53 T CA -2.547 59.517 62.100 -0.061 0.000 1.007 53 T CB 3.278 72.105 68.868 -0.068 0.000 1.156 53 T HN -0.090 8.098 8.240 -0.086 0.000 0.490 54 G N -1.393 107.408 108.800 0.003 0.000 2.325 54 G HA2 0.114 4.079 3.960 0.008 0.000 0.297 54 G HA3 0.114 4.087 3.960 0.021 0.000 0.297 54 G C -3.612 171.314 174.900 0.043 0.000 1.448 54 G CA 0.178 45.289 45.100 0.019 0.000 0.838 54 G HN -0.495 7.800 8.290 0.009 0.000 0.579 55 P HA 0.035 4.476 4.420 0.034 0.000 0.264 55 P C -1.277 176.056 177.300 0.055 0.000 1.173 55 P CA -0.486 62.636 63.100 0.037 0.000 0.761 55 P CB -0.565 31.149 31.700 0.023 0.000 0.794 56 P HA -0.339 4.136 4.420 0.093 0.000 0.218 56 P C 0.970 178.277 177.300 0.012 0.000 1.150 56 P CA 2.932 66.052 63.100 0.035 0.000 0.841 56 P CB 0.140 31.831 31.700 -0.015 0.000 0.784 57 D N -2.803 117.607 120.400 0.015 0.000 2.106 57 D HA -0.090 4.556 4.640 0.009 0.000 0.203 57 D C 2.130 178.464 176.300 0.057 0.000 0.977 57 D CA 3.711 57.722 54.000 0.019 0.000 0.844 57 D CB -0.497 40.304 40.800 0.001 0.000 1.002 57 D HN 0.232 8.579 8.370 0.015 0.032 0.461 58 R N -1.412 119.123 120.500 0.057 0.000 2.120 58 R HA -0.244 4.171 4.340 0.124 0.000 0.234 58 R C 2.475 178.833 176.300 0.096 0.000 1.123 58 R CA 2.369 58.522 56.100 0.088 0.000 0.975 58 R CB -0.868 29.467 30.300 0.059 0.000 0.866 58 R HN 0.039 8.332 8.270 0.039 0.000 0.446 59 A N -0.404 122.469 122.820 0.088 0.000 1.902 59 A HA -0.340 4.021 4.320 0.069 0.000 0.217 59 A C 1.826 179.473 177.584 0.104 0.000 1.181 59 A CA 3.721 55.819 52.037 0.102 0.000 0.623 59 A CB -0.648 18.456 19.000 0.174 0.000 0.818 59 A HN 0.712 8.785 8.150 0.082 0.127 0.443 60 Q N -1.907 117.952 119.800 0.100 0.000 1.994 60 Q HA -0.402 3.984 4.340 0.076 0.000 0.198 60 Q C 2.313 178.359 176.000 0.077 0.000 0.976 60 Q CA 2.828 58.677 55.803 0.077 0.000 0.828 60 Q CB -0.262 28.505 28.738 0.048 0.000 0.894 60 Q HN -0.542 7.781 8.270 0.089 0.000 0.432 61 H N 1.140 120.218 119.070 0.013 0.000 2.353 61 H HA -0.346 4.215 4.556 0.009 0.000 0.300 61 H C 1.616 176.952 175.328 0.013 0.000 1.090 61 H CA 3.249 59.303 56.048 0.010 0.000 1.327 61 H CB 0.194 29.960 29.762 0.006 0.000 1.383 61 H HN -0.338 8.059 8.280 0.196 0.000 0.508 62 A N -1.973 120.851 122.820 0.007 0.000 1.902 62 A HA -0.397 3.869 4.320 -0.090 0.000 0.217 62 A C 1.110 178.645 177.584 -0.082 0.000 1.181 62 A CA 3.089 55.096 52.037 -0.049 0.000 0.623 62 A CB -0.568 18.444 19.000 0.020 0.000 0.818 62 A HN 0.205 8.309 8.150 0.114 0.115 0.443 63 A N -3.031 119.762 122.820 -0.044 0.000 1.978 63 A HA -0.322 3.982 4.320 -0.027 0.000 0.220 63 A C 2.054 179.599 177.584 -0.065 0.000 1.170 63 A CA 3.109 55.125 52.037 -0.035 0.000 0.636 63 A CB -0.783 18.216 19.000 -0.001 0.000 0.810 63 A HN -0.321 7.818 8.150 -0.009 0.005 0.448 64 E N -1.569 118.562 120.200 -0.116 0.000 2.072 64 E HA -0.290 4.016 4.350 -0.073 0.000 0.191 64 E C 2.669 179.188 176.600 -0.135 0.000 0.985 64 E CA 2.771 59.094 56.400 -0.127 0.000 0.801 64 E CB -0.250 29.343 29.700 -0.178 0.000 0.750 64 E HN -0.680 7.470 8.360 -0.139 0.126 0.452 65 I N 0.042 120.499 120.570 -0.188 0.000 2.127 65 I HA -0.492 3.611 4.170 -0.111 0.000 0.241 65 I C 2.000 178.082 176.117 -0.059 0.000 1.075 65 I CA 3.739 64.967 61.300 -0.121 0.000 1.334 65 I CB -0.307 37.624 38.000 -0.115 0.000 1.040 65 I HN -0.874 7.177 8.210 -0.265 0.000 0.405 66 I N -1.283 119.259 120.570 -0.046 0.000 2.226 66 I HA -0.594 3.571 4.170 -0.007 0.000 0.245 66 I C 2.064 178.171 176.117 -0.016 0.000 1.100 66 I CA 4.617 65.907 61.300 -0.017 0.000 1.374 66 I CB -0.381 37.617 38.000 -0.003 0.000 1.057 66 I HN -0.574 7.600 8.210 -0.059 0.000 0.413 67 T N 0.529 115.068 114.554 -0.024 0.000 2.708 67 T HA -0.440 3.904 4.350 -0.010 0.000 0.266 67 T C 1.746 176.438 174.700 -0.014 0.000 1.037 67 T CA 4.569 66.659 62.100 -0.016 0.000 1.146 67 T CB -0.726 68.132 68.868 -0.017 0.000 0.865 67 T HN 0.046 8.265 8.240 -0.035 0.000 0.435 68 D N 2.430 122.817 120.400 -0.023 0.000 2.144 68 D HA -0.234 4.401 4.640 -0.009 0.000 0.199 68 D C 2.396 178.692 176.300 -0.007 0.000 0.984 68 D CA 3.058 57.049 54.000 -0.015 0.000 0.834 68 D CB -0.078 40.708 40.800 -0.024 0.000 0.955 68 D HN 0.151 8.385 8.370 -0.037 0.114 0.465 69 L N 0.054 121.272 121.223 -0.009 0.000 2.044 69 L HA -0.189 4.152 4.340 0.003 0.000 0.205 69 L C 1.827 178.700 176.870 0.005 0.000 1.075 69 L CA 2.824 57.664 54.840 -0.000 0.000 0.747 69 L CB 0.042 42.100 42.059 -0.001 0.000 0.903 69 L HN -0.034 7.990 8.230 -0.017 0.196 0.435 70 L N -1.400 119.823 121.223 0.001 0.000 2.079 70 L HA -0.407 3.933 4.340 -0.000 0.000 0.210 70 L C 2.256 179.135 176.870 0.015 0.000 1.081 70 L CA 3.224 58.065 54.840 0.001 0.000 0.752 70 L CB -0.250 41.802 42.059 -0.011 0.000 0.896 70 L HN 0.629 8.732 8.230 -0.004 0.125 0.433 71 R N -2.171 118.337 120.500 0.013 0.000 2.105 71 R HA -0.351 4.156 4.340 0.026 -0.152 0.239 71 R C 2.246 178.562 176.300 0.027 0.000 1.135 71 R CA 3.188 59.300 56.100 0.020 0.000 0.967 71 R CB -0.519 29.789 30.300 0.013 0.000 0.861 71 R HN 0.328 8.593 8.270 0.006 0.009 0.442 72 S N -1.326 114.387 115.700 0.022 0.000 2.442 72 S HA -0.171 4.313 4.470 0.023 0.000 0.236 72 S C 0.686 175.308 174.600 0.038 0.000 1.007 72 S CA 2.497 60.712 58.200 0.025 0.000 0.965 72 S CB -0.080 63.132 63.200 0.019 0.000 0.773 72 S HN -0.362 7.835 8.310 0.016 0.122 0.504 73 V N 0.776 120.720 119.914 0.049 0.000 2.788 73 V HA -0.220 3.946 4.120 0.077 0.000 0.251 73 V C 0.211 176.372 176.094 0.111 0.000 1.068 73 V CA 1.429 63.780 62.300 0.085 0.000 1.090 73 V CB 0.566 32.446 31.823 0.094 0.000 0.710 73 V HN -0.133 7.883 8.190 0.040 0.198 0.467 105 E N 1.661 121.933 120.200 0.120 0.000 2.210 105 E HA 0.533 4.966 4.350 0.138 0.000 0.266 105 E C -1.590 175.143 176.600 0.223 0.000 0.883 105 E CA -0.776 55.706 56.400 0.137 0.000 0.761 105 E CB 2.224 31.973 29.700 0.081 0.000 1.156 105 E HN 0.080 8.508 8.360 0.112 0.000 0.412 106 F N 5.121 125.109 119.950 0.064 0.000 2.608 106 F HA 0.251 4.808 4.527 0.050 0.000 0.309 106 F C -2.707 173.153 175.800 0.100 0.000 1.103 106 F CA -0.401 57.641 58.000 0.069 0.000 0.954 106 F CB 4.216 43.261 39.000 0.075 0.000 1.267 106 F HN 0.232 8.687 8.300 0.258 0.000 0.444 107 N N 4.946 123.259 118.700 -0.645 0.000 2.456 107 N HA 0.212 5.060 4.740 0.008 -0.103 0.288 107 N C -1.621 173.794 175.510 -0.157 0.000 1.059 107 N CA -0.516 52.377 53.050 -0.261 0.000 0.946 107 N CB 1.196 39.524 38.487 -0.265 0.000 1.150 107 N HN -0.016 7.606 8.380 -1.263 0.000 0.479 108 F N 4.530 124.515 119.950 0.058 0.000 2.427 108 F HA 0.243 4.895 4.527 0.208 0.000 0.346 108 F C -1.607 174.233 175.800 0.066 0.000 1.120 108 F CA -1.076 57.002 58.000 0.129 0.000 1.033 108 F CB 2.859 41.941 39.000 0.137 0.000 1.126 108 F HN 0.176 8.691 8.300 0.357 0.000 0.462 109 I N 5.519 126.047 120.570 -0.069 0.000 2.519 109 I HA 0.083 4.323 4.170 0.116 0.000 0.287 109 I C -0.797 175.401 176.117 0.134 0.000 1.047 109 I CA -1.699 59.623 61.300 0.038 0.000 1.381 109 I CB -0.015 37.940 38.000 -0.077 0.000 1.417 109 I HN 0.240 8.180 8.210 -0.450 0.000 0.540 110 V N 6.944 126.927 119.914 0.115 0.000 2.567 110 V HA 0.374 4.509 4.120 0.024 0.000 0.298 110 V C -2.198 173.933 176.094 0.062 0.000 1.047 110 V CA -3.355 58.946 62.300 0.001 0.000 0.880 110 V CB 3.218 34.791 31.823 -0.416 0.000 1.009 110 V HN 0.014 8.306 8.190 0.171 0.000 0.429 111 P HA 0.222 4.676 4.420 0.056 0.000 0.268 111 P C 0.754 178.090 177.300 0.061 0.000 1.204 111 P CA -0.676 62.453 63.100 0.048 0.000 0.768 111 P CB 0.455 32.172 31.700 0.029 0.000 0.842 112 T N 3.526 118.123 114.554 0.072 0.000 2.969 112 T HA -0.394 4.022 4.350 0.110 0.000 0.271 112 T C 1.079 175.812 174.700 0.055 0.000 1.127 112 T CA 2.700 64.847 62.100 0.077 0.000 1.102 112 T CB -0.272 68.633 68.868 0.063 0.000 0.855 112 T HN -0.053 8.226 8.240 0.066 0.000 0.536 113 G N -0.707 108.116 108.800 0.039 0.000 2.426 113 G HA2 -0.016 3.960 3.960 0.028 0.000 0.214 113 G HA3 -0.016 3.957 3.960 0.022 0.000 0.214 113 G C 0.741 175.654 174.900 0.022 0.000 1.156 113 G CA 0.839 45.955 45.100 0.027 0.000 0.802 113 G HN 0.251 8.479 8.290 0.037 0.085 0.534 114 K N -0.440 119.969 120.400 0.015 0.000 2.404 114 K HA 0.184 4.504 4.320 0.000 0.000 0.194 114 K C 1.098 177.694 176.600 -0.006 0.000 1.023 114 K CA 0.097 56.383 56.287 -0.002 0.000 1.094 114 K CB -0.069 32.421 32.500 -0.017 0.000 0.841 114 K HN -0.527 7.733 8.250 0.018 0.000 0.523 115 T N 0.998 115.570 114.554 0.030 0.000 2.759 115 T HA -0.276 4.103 4.350 0.049 0.000 0.269 115 T C 1.495 176.239 174.700 0.074 0.000 1.042 115 T CA 3.971 66.122 62.100 0.084 0.000 1.140 115 T CB -0.269 68.705 68.868 0.177 0.000 0.864 115 T HN -0.658 7.549 8.240 0.044 0.059 0.455 116 G N -0.904 107.926 108.800 0.049 0.000 2.408 116 G HA2 -0.166 3.823 3.960 0.049 0.000 0.217 116 G HA3 -0.166 3.812 3.960 0.030 0.000 0.217 116 G C 1.169 176.082 174.900 0.022 0.000 1.150 116 G CA 1.758 46.881 45.100 0.038 0.000 0.776 116 G HN 0.118 8.419 8.290 0.043 0.015 0.542 117 L N -1.515 119.712 121.223 0.007 0.000 2.395 117 L HA -0.102 4.236 4.340 -0.002 0.000 0.218 117 L C 1.306 178.164 176.870 -0.020 0.000 1.130 117 L CA 0.903 55.739 54.840 -0.007 0.000 0.826 117 L CB -0.321 41.730 42.059 -0.014 0.000 0.941 117 L HN -0.943 7.290 8.230 0.006 0.000 0.451 118 I N -1.950 118.604 120.570 -0.026 0.000 2.270 118 I HA -0.394 3.729 4.170 -0.078 0.000 0.239 118 I C 1.299 177.419 176.117 0.006 0.000 1.080 118 I CA 2.856 64.124 61.300 -0.053 0.000 1.383 118 I CB 0.476 38.394 38.000 -0.137 0.000 1.097 118 I HN -1.041 7.005 8.210 -0.013 0.156 0.420 119 I N -3.660 116.946 120.570 0.061 0.000 2.127 119 I HA -0.455 3.767 4.170 0.086 0.000 0.241 119 I C 0.290 176.429 176.117 0.037 0.000 1.075 119 I CA 2.554 63.898 61.300 0.073 0.000 1.334 119 I CB 0.476 38.530 38.000 0.091 0.000 1.040 119 I HN -0.838 7.421 8.210 0.081 0.000 0.405 120 G N -4.498 104.319 108.800 0.027 0.000 2.756 120 G HA2 -0.438 3.529 3.960 0.012 0.000 0.678 120 G HA3 -0.438 3.529 3.960 0.012 0.000 0.678 120 G C -1.307 173.603 174.900 0.017 0.000 1.349 120 G CA -0.944 44.166 45.100 0.016 0.000 0.847 120 G HN -0.816 7.492 8.290 0.031 0.000 0.548 121 K N 3.101 123.509 120.400 0.012 0.000 2.361 121 K HA -0.151 4.177 4.320 0.012 0.000 0.283 121 K C 1.285 177.892 176.600 0.011 0.000 1.078 121 K CA -0.187 56.106 56.287 0.011 0.000 1.041 121 K CB -0.510 31.995 32.500 0.008 0.000 0.932 121 K HN 0.420 8.676 8.250 0.010 0.000 0.462 122 G N 6.376 115.184 108.800 0.012 0.000 2.148 122 G HA2 -0.339 3.626 3.960 0.010 0.000 0.254 122 G HA3 -0.339 3.626 3.960 0.009 0.000 0.254 122 G C -0.328 174.580 174.900 0.013 0.000 0.981 122 G CA -0.083 45.024 45.100 0.011 0.000 0.670 122 G HN 0.528 8.826 8.290 0.013 0.000 0.528 123 G N -1.578 107.233 108.800 0.018 0.000 2.155 123 G HA2 -0.456 3.715 3.960 0.030 0.000 0.257 123 G HA3 -0.456 3.517 3.960 0.022 0.000 0.257 123 G C 0.613 175.524 174.900 0.018 0.000 0.983 123 G CA 0.117 45.230 45.100 0.023 0.000 0.676 123 G HN -0.323 7.828 8.290 0.019 0.151 0.528 124 E N 0.424 120.632 120.200 0.014 0.000 2.219 124 E HA -0.470 3.887 4.350 0.012 0.000 0.198 124 E C 1.621 178.229 176.600 0.012 0.000 0.998 124 E CA 3.291 59.698 56.400 0.012 0.000 0.818 124 E CB -0.348 29.358 29.700 0.009 0.000 0.741 124 E HN -0.482 7.837 8.360 0.013 0.049 0.477 125 T N 1.584 116.145 114.554 0.012 0.000 2.735 125 T HA -0.192 4.160 4.350 0.004 0.000 0.256 125 T C 1.302 176.008 174.700 0.011 0.000 1.042 125 T CA 4.411 66.515 62.100 0.006 0.000 1.147 125 T CB 0.218 69.085 68.868 -0.001 0.000 0.865 125 T HN -0.712 7.496 8.240 0.014 0.040 0.421 126 I N 2.311 122.894 120.570 0.022 0.000 2.264 126 I HA -0.554 3.632 4.170 0.026 0.000 0.248 126 I C 0.990 177.125 176.117 0.030 0.000 1.111 126 I CA 3.473 64.793 61.300 0.034 0.000 1.382 126 I CB -0.181 37.856 38.000 0.061 0.000 1.060 126 I HN -0.801 7.425 8.210 0.027 0.000 0.418 127 K N -0.565 119.850 120.400 0.025 0.000 1.984 127 K HA -0.281 4.053 4.320 0.023 0.000 0.209 127 K C 2.442 179.055 176.600 0.023 0.000 1.046 127 K CA 3.487 59.787 56.287 0.022 0.000 0.934 127 K CB -0.132 32.378 32.500 0.016 0.000 0.717 127 K HN 0.345 8.595 8.250 0.023 0.015 0.438 128 S N 0.162 115.875 115.700 0.022 0.000 2.372 128 S HA -0.312 4.173 4.470 0.024 0.000 0.227 128 S C 2.166 176.791 174.600 0.042 0.000 1.044 128 S CA 3.701 61.918 58.200 0.027 0.000 1.050 128 S CB -0.867 62.347 63.200 0.024 0.000 0.901 128 S HN -0.635 7.686 8.310 0.019 0.000 0.447 129 I N 2.349 122.942 120.570 0.038 0.000 2.179 129 I HA -0.471 3.749 4.170 0.084 0.000 0.242 129 I C 2.024 178.180 176.117 0.066 0.000 1.088 129 I CA 3.856 65.189 61.300 0.055 0.000 1.357 129 I CB -0.418 37.593 38.000 0.018 0.000 1.051 129 I HN 0.063 8.295 8.210 0.026 -0.007 0.409 130 S N 0.459 116.187 115.700 0.046 0.000 2.356 130 S HA -0.335 4.228 4.470 0.052 -0.062 0.223 130 S C 2.254 176.873 174.600 0.031 0.000 1.032 130 S CA 2.931 61.157 58.200 0.043 0.000 1.005 130 S CB 0.128 63.348 63.200 0.035 0.000 0.867 130 S HN 0.119 8.277 8.310 0.038 0.175 0.449 131 Q N 1.176 120.989 119.800 0.022 0.000 2.016 131 Q HA -0.322 4.018 4.340 -0.001 0.000 0.200 131 Q C 2.586 178.579 176.000 -0.012 0.000 0.978 131 Q CA 2.721 58.526 55.803 0.004 0.000 0.833 131 Q CB -0.083 28.657 28.738 0.004 0.000 0.895 131 Q HN 0.228 8.400 8.270 0.025 0.113 0.427 132 Q N -3.102 116.702 119.800 0.005 0.000 2.124 132 Q HA -0.193 4.095 4.340 -0.087 0.000 0.202 132 Q C 1.625 177.555 176.000 -0.116 0.000 0.977 132 Q CA 2.328 58.108 55.803 -0.038 0.000 0.850 132 Q CB 0.466 29.253 28.738 0.080 0.000 0.901 132 Q HN -0.036 8.253 8.270 0.031 0.000 0.429 133 S N -3.487 112.236 115.700 0.038 0.000 2.558 133 S HA -0.046 4.413 4.470 -0.019 0.000 0.217 133 S C 1.198 175.801 174.600 0.006 0.000 0.975 133 S CA 0.385 58.627 58.200 0.070 0.000 0.912 133 S CB 1.163 64.485 63.200 0.203 0.000 0.776 133 S HN -0.089 8.159 8.310 0.084 0.112 0.526 134 G N 1.988 110.781 108.800 -0.010 0.000 2.216 134 G HA2 -0.420 3.536 3.960 -0.010 0.000 0.269 134 G HA3 -0.420 3.691 3.960 -0.026 -0.166 0.269 134 G C -0.697 174.213 174.900 0.016 0.000 0.981 134 G CA 1.027 46.122 45.100 -0.009 0.000 0.658 134 G HN -0.018 8.074 8.290 -0.012 0.191 0.539 135 A N -0.531 122.311 122.820 0.037 0.000 2.313 135 A HA -0.072 4.309 4.320 0.043 -0.035 0.261 135 A C -1.243 176.368 177.584 0.044 0.000 1.090 135 A CA -0.338 51.729 52.037 0.049 0.000 0.807 135 A CB 1.327 20.371 19.000 0.073 0.000 1.055 135 A HN -0.633 7.428 8.150 0.048 0.118 0.492 136 R N 0.203 120.730 120.500 0.045 0.000 2.229 136 R HA 0.298 4.658 4.340 0.032 0.000 0.332 136 R C -1.174 175.155 176.300 0.048 0.000 0.989 136 R CA -1.056 55.067 56.100 0.038 0.000 0.842 136 R CB 1.071 31.388 30.300 0.028 0.000 1.119 136 R HN 0.523 8.822 8.270 0.049 0.000 0.456 137 I N 7.386 127.985 120.570 0.048 0.000 2.392 137 I HA 0.401 4.774 4.170 0.077 -0.158 0.295 137 I C -0.384 175.752 176.117 0.031 0.000 0.985 137 I CA -0.875 60.462 61.300 0.062 0.000 1.221 137 I CB 1.753 39.804 38.000 0.085 0.000 1.366 137 I HN 0.468 8.703 8.210 0.042 0.000 0.467 138 E N 5.685 125.891 120.200 0.011 0.000 2.294 138 E HA 0.292 4.616 4.350 -0.043 0.000 0.272 138 E C -1.107 175.422 176.600 -0.119 0.000 0.896 138 E CA -1.400 54.975 56.400 -0.042 0.000 0.802 138 E CB 3.030 32.713 29.700 -0.030 0.000 1.267 138 E HN -0.172 8.207 8.360 0.030 0.000 0.406 139 L N 4.701 125.791 121.223 -0.221 0.000 2.628 139 L HA -0.266 3.612 4.340 -0.770 0.000 0.274 139 L C -0.246 176.452 176.870 -0.288 0.000 1.209 139 L CA 0.627 55.194 54.840 -0.455 0.000 0.930 139 L CB -0.307 41.479 42.059 -0.454 0.000 1.183 139 L HN 0.367 8.492 8.230 -0.174 0.000 0.492 140 Q N 5.741 125.380 119.800 -0.270 0.000 2.322 140 Q HA 0.073 4.348 4.340 -0.109 0.000 0.256 140 Q C -0.485 175.438 176.000 -0.129 0.000 0.960 140 Q CA -0.778 54.943 55.803 -0.137 0.000 0.934 140 Q CB 1.159 29.855 28.738 -0.070 0.000 1.200 140 Q HN 0.233 8.287 8.270 -0.360 0.000 0.435 141 R N 5.453 125.896 120.500 -0.095 0.000 2.643 141 R HA -0.062 4.228 4.340 -0.083 0.000 0.270 141 R C -1.012 175.264 176.300 -0.040 0.000 1.061 141 R CA -0.483 55.576 56.100 -0.069 0.000 1.107 141 R CB 0.038 30.307 30.300 -0.052 0.000 0.999 141 R HN 0.348 8.566 8.270 -0.086 0.000 0.460 142 N N 2.480 121.166 118.700 -0.023 0.000 2.446 142 N HA 0.203 4.938 4.740 -0.010 0.000 0.265 142 N C -2.148 173.359 175.510 -0.006 0.000 0.975 142 N CA -2.761 50.285 53.050 -0.007 0.000 0.928 142 N CB -0.158 38.336 38.487 0.011 0.000 1.160 142 N HN -0.077 8.289 8.380 -0.024 0.000 0.495 143 P HA 0.038 4.453 4.420 -0.008 0.000 0.253 143 P C -0.993 176.306 177.300 -0.002 0.000 1.170 143 P CA -0.916 62.180 63.100 -0.006 0.000 0.806 143 P CB -0.499 31.197 31.700 -0.007 0.000 0.775 144 P HA -0.097 4.326 4.420 0.004 0.000 0.216 144 P C -1.064 176.236 177.300 0.001 0.000 1.153 144 P CA 2.526 65.627 63.100 0.001 0.000 0.858 144 P CB -1.540 30.161 31.700 0.001 0.000 0.789 145 P HA -0.147 4.273 4.420 -0.000 0.000 0.215 145 P C 0.522 177.821 177.300 -0.001 0.000 1.157 145 P CA 2.011 65.110 63.100 -0.001 0.000 0.874 145 P CB -0.180 31.519 31.700 -0.002 0.000 0.790 146 N N -5.281 113.418 118.700 -0.001 0.000 2.545 146 N HA 0.037 4.776 4.740 -0.001 0.000 0.190 146 N C 0.126 175.636 175.510 -0.000 0.000 1.043 146 N CA -0.243 52.806 53.050 -0.002 0.000 0.879 146 N CB 1.060 39.545 38.487 -0.003 0.000 1.210 146 N HN -0.296 8.082 8.380 -0.002 0.000 0.437 147 A N 0.958 123.779 122.820 0.000 0.000 2.366 147 A HA -0.059 4.262 4.320 0.002 0.000 0.250 147 A C -1.054 176.534 177.584 0.007 0.000 1.099 147 A CA -0.115 51.924 52.037 0.003 0.000 0.794 147 A CB 0.494 19.496 19.000 0.004 0.000 1.056 147 A HN 0.012 8.068 8.150 -0.001 0.093 0.499 148 D N -0.318 120.088 120.400 0.010 0.000 2.347 148 D HA 0.252 4.898 4.640 0.010 0.000 0.235 148 D C -0.534 175.777 176.300 0.019 0.000 1.149 148 D CA -1.849 52.158 54.000 0.013 0.000 0.850 148 D CB -0.194 40.613 40.800 0.013 0.000 1.061 148 D HN 0.020 8.396 8.370 0.011 0.000 0.487 149 P HA -0.142 4.291 4.420 0.022 0.000 0.223 149 P C -0.670 176.647 177.300 0.028 0.000 1.144 149 P CA 1.478 64.590 63.100 0.021 0.000 0.783 149 P CB 0.461 32.170 31.700 0.015 0.000 0.771 150 N N -4.866 113.849 118.700 0.025 0.000 2.494 150 N HA -0.069 4.688 4.740 0.029 0.000 0.182 150 N C -0.804 174.729 175.510 0.039 0.000 1.076 150 N CA 0.700 53.767 53.050 0.028 0.000 0.908 150 N CB 0.264 38.763 38.487 0.021 0.000 0.967 150 N HN 0.060 8.374 8.380 0.021 0.078 0.449 151 M N -2.262 117.365 119.600 0.045 0.000 2.518 151 M HA 0.201 4.724 4.480 0.072 0.000 0.300 151 M C -2.149 174.203 176.300 0.087 0.000 1.175 151 M CA -0.287 55.051 55.300 0.063 0.000 0.890 151 M CB 4.991 37.618 32.600 0.045 0.000 1.710 151 M HN 0.027 8.144 8.290 0.037 0.195 0.453 152 K N -1.440 119.047 120.400 0.145 0.000 2.350 152 K HA 0.384 4.767 4.320 0.105 0.000 0.241 152 K C -2.133 174.614 176.600 0.246 0.000 0.994 152 K CA -1.798 54.598 56.287 0.182 0.000 0.839 152 K CB 3.622 36.286 32.500 0.273 0.000 1.244 152 K HN 0.046 8.393 8.250 0.162 0.000 0.443 153 L N 0.861 122.186 121.223 0.169 0.000 2.313 153 L HA 0.281 4.771 4.340 0.249 0.000 0.283 153 L C -2.313 174.663 176.870 0.178 0.000 1.013 153 L CA -0.868 54.083 54.840 0.185 0.000 0.816 153 L CB 2.770 44.864 42.059 0.058 0.000 1.236 153 L HN -0.063 8.206 8.230 0.066 0.000 0.419 154 F N 6.808 126.799 119.950 0.069 0.000 2.411 154 F HA 0.296 4.852 4.527 0.049 0.000 0.352 154 F C -0.776 175.068 175.800 0.073 0.000 1.123 154 F CA -1.324 56.722 58.000 0.076 0.000 1.044 154 F CB 2.414 41.481 39.000 0.112 0.000 1.135 154 F HN 0.149 8.773 8.300 0.540 0.000 0.461 155 T N 5.917 120.548 114.554 0.128 0.000 2.856 155 T HA 0.196 4.605 4.350 0.098 0.000 0.292 155 T C -1.582 173.201 174.700 0.137 0.000 0.980 155 T CA 1.342 63.502 62.100 0.100 0.000 1.091 155 T CB 0.906 69.793 68.868 0.032 0.000 0.936 155 T HN -0.067 8.184 8.240 0.019 0.000 0.503 156 I N 5.164 125.824 120.570 0.150 0.000 2.548 156 I HA 0.311 4.558 4.170 0.129 0.000 0.287 156 I C -2.293 173.907 176.117 0.139 0.000 1.103 156 I CA -0.671 60.724 61.300 0.158 0.000 1.049 156 I CB 2.667 40.799 38.000 0.220 0.000 1.232 156 I HN -0.140 8.152 8.210 0.136 0.000 0.429 157 R N 4.258 124.820 120.500 0.103 0.000 2.725 157 R HA 0.889 5.426 4.340 0.107 -0.133 0.277 157 R C -1.212 175.132 176.300 0.074 0.000 0.987 157 R CA -1.864 54.289 56.100 0.089 0.000 0.901 157 R CB 4.552 34.891 30.300 0.064 0.000 1.207 157 R HN -0.067 8.257 8.270 0.090 0.000 0.463 158 G N 0.513 109.354 108.800 0.069 0.000 2.428 158 G HA2 0.152 4.138 3.960 0.043 0.000 0.305 158 G HA3 0.152 4.147 3.960 0.058 0.000 0.305 158 G C -2.681 172.248 174.900 0.049 0.000 1.260 158 G CA 0.362 45.494 45.100 0.054 0.000 0.853 158 G HN 0.139 8.474 8.290 0.076 0.000 0.480 159 T N -2.866 111.712 114.554 0.039 0.000 2.904 159 T HA 0.363 4.733 4.350 0.033 0.000 0.290 159 T C -0.272 174.453 174.700 0.042 0.000 1.018 159 T CA -2.068 60.052 62.100 0.034 0.000 1.075 159 T CB 0.809 69.690 68.868 0.021 0.000 0.986 159 T HN 0.085 8.345 8.240 0.034 0.000 0.523 160 P HA -0.318 4.263 4.420 0.044 -0.134 0.219 160 P C 1.826 179.150 177.300 0.041 0.000 1.161 160 P CA 3.088 66.211 63.100 0.039 0.000 0.909 160 P CB 0.050 31.767 31.700 0.029 0.000 0.793 161 Q N -4.211 115.612 119.800 0.038 0.000 2.167 161 Q HA -0.312 4.059 4.340 0.053 0.000 0.202 161 Q C 2.109 178.151 176.000 0.071 0.000 0.970 161 Q CA 3.131 58.964 55.803 0.049 0.000 0.855 161 Q CB -0.647 28.111 28.738 0.033 0.000 0.911 161 Q HN 0.265 8.554 8.270 0.030 -0.001 0.438 162 Q N -0.644 119.188 119.800 0.054 0.000 2.049 162 Q HA -0.277 4.093 4.340 0.049 0.000 0.198 162 Q C 2.423 178.487 176.000 0.106 0.000 0.971 162 Q CA 2.986 58.827 55.803 0.062 0.000 0.833 162 Q CB 0.119 28.877 28.738 0.034 0.000 0.896 162 Q HN -0.507 7.667 8.270 0.041 0.120 0.434 163 I N 0.477 121.102 120.570 0.091 0.000 2.361 163 I HA -0.449 3.788 4.170 0.112 0.000 0.251 163 I C 0.864 177.037 176.117 0.093 0.000 1.133 163 I CA 3.383 64.745 61.300 0.102 0.000 1.413 163 I CB 0.090 38.153 38.000 0.105 0.000 1.073 163 I HN 0.394 8.543 8.210 0.075 0.106 0.424 164 D N 0.046 120.492 120.400 0.077 0.000 2.144 164 D HA -0.315 4.326 4.640 0.001 0.000 0.199 164 D C 1.994 178.330 176.300 0.061 0.000 0.984 164 D CA 3.237 57.262 54.000 0.043 0.000 0.834 164 D CB -0.197 40.624 40.800 0.034 0.000 0.955 164 D HN -0.593 7.809 8.370 0.077 0.014 0.465 165 Y N 0.392 120.691 120.300 -0.001 0.000 2.181 165 Y HA -0.447 4.099 4.550 -0.007 0.000 0.288 165 Y C 0.972 176.868 175.900 -0.006 0.000 1.146 165 Y CA 3.796 61.893 58.100 -0.004 0.000 1.164 165 Y CB 0.068 38.526 38.460 -0.002 0.000 0.982 165 Y HN -0.799 7.613 8.280 0.235 0.009 0.515 166 A N -1.689 121.232 122.820 0.167 0.000 1.902 166 A HA -0.416 3.963 4.320 0.099 0.000 0.217 166 A C 1.531 179.102 177.584 -0.022 0.000 1.181 166 A CA 3.114 55.198 52.037 0.079 0.000 0.623 166 A CB -0.860 18.193 19.000 0.089 0.000 0.818 166 A HN -0.459 7.734 8.150 0.202 0.078 0.443 167 R N -1.383 119.120 120.500 0.005 0.000 2.091 167 R HA -0.459 3.897 4.340 0.026 0.000 0.238 167 R C 2.063 178.335 176.300 -0.047 0.000 1.136 167 R CA 3.639 59.749 56.100 0.017 0.000 0.959 167 R CB -0.235 30.094 30.300 0.049 0.000 0.856 167 R HN -0.263 8.031 8.270 0.041 0.000 0.437 168 Q N -1.545 118.186 119.800 -0.115 0.000 2.030 168 Q HA -0.352 3.925 4.340 -0.104 0.000 0.204 168 Q C 2.520 178.421 176.000 -0.166 0.000 0.986 168 Q CA 3.168 58.873 55.803 -0.162 0.000 0.843 168 Q CB -0.057 28.513 28.738 -0.280 0.000 0.904 168 Q HN -0.626 7.561 8.270 -0.124 0.008 0.420 169 L N -1.774 119.328 121.223 -0.201 0.000 1.994 169 L HA -0.390 3.865 4.340 -0.141 0.000 0.208 169 L C 2.477 179.264 176.870 -0.137 0.000 1.071 169 L CA 2.712 57.462 54.840 -0.149 0.000 0.745 169 L CB -0.371 41.622 42.059 -0.110 0.000 0.892 169 L HN -0.881 7.202 8.230 -0.246 0.000 0.431 170 I N -1.773 118.689 120.570 -0.180 0.000 2.113 170 I HA -0.733 3.261 4.170 -0.292 0.000 0.242 170 I C 2.099 178.099 176.117 -0.195 0.000 1.057 170 I CA 3.962 65.083 61.300 -0.298 0.000 1.314 170 I CB -0.458 37.188 38.000 -0.590 0.000 1.022 170 I HN -0.193 7.916 8.210 -0.168 0.000 0.408 171 E N -0.588 119.563 120.200 -0.081 0.000 2.002 171 E HA -0.519 3.886 4.350 0.092 0.000 0.205 171 E C 2.576 179.161 176.600 -0.025 0.000 1.020 171 E CA 3.320 59.731 56.400 0.018 0.000 0.856 171 E CB -0.152 29.573 29.700 0.042 0.000 0.788 171 E HN -0.314 8.003 8.360 -0.071 0.000 0.477 172 E N -3.148 117.028 120.200 -0.041 0.000 2.396 172 E HA -0.298 4.035 4.350 -0.029 0.000 0.209 172 E C 1.496 178.070 176.600 -0.042 0.000 1.056 172 E CA 2.243 58.618 56.400 -0.041 0.000 0.851 172 E CB -0.463 29.205 29.700 -0.054 0.000 0.754 172 E HN -0.299 8.033 8.360 -0.047 0.000 0.504 173 K N -4.382 115.983 120.400 -0.058 0.000 2.354 173 K HA 0.033 4.327 4.320 -0.043 0.000 0.194 173 K C 0.306 176.876 176.600 -0.050 0.000 1.045 173 K CA 0.533 56.786 56.287 -0.057 0.000 1.026 173 K CB 1.453 33.908 32.500 -0.076 0.000 0.866 173 K HN -0.570 7.438 8.250 -0.073 0.198 0.530 174 I N 0.000 120.544 120.570 -0.044 0.000 2.984 174 I HA 0.000 4.151 4.170 -0.031 0.000 0.288 174 I CA 0.000 61.288 61.300 -0.019 0.000 1.566 174 I CB 0.000 38.009 38.000 0.014 0.000 1.214 174 I HN 0.000 8.048 8.210 -0.044 0.136 0.494