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 3mfj_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 4.180 4.170 0.017 0.000 0.288 16 I C 0.000 176.104 176.117 -0.021 0.000 1.063 16 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 16 I CB 0.000 37.963 38.000 -0.061 0.000 1.214 17 V N 5.773 125.688 119.914 0.003 0.000 2.427 17 V HA 0.211 4.458 4.120 -0.018 -0.138 0.286 17 V C 0.744 176.843 176.094 0.008 0.000 1.034 17 V CA -1.801 60.497 62.300 -0.002 0.000 0.893 17 V CB 0.666 32.492 31.823 0.006 0.000 0.982 17 V HN 0.776 8.979 8.190 0.023 0.000 0.452 18 G N 6.949 115.748 108.800 -0.003 0.000 2.143 18 G HA2 -0.372 3.582 3.960 -0.009 0.000 0.248 18 G HA3 -0.372 3.748 3.960 -0.015 -0.169 0.248 18 G C -0.809 174.104 174.900 0.021 0.000 0.991 18 G CA 0.463 45.560 45.100 -0.004 0.000 0.689 18 G HN 0.810 9.095 8.290 -0.009 0.000 0.522 19 G N -0.934 107.885 108.800 0.031 0.000 2.736 19 G HA2 0.445 4.492 3.960 0.146 0.000 0.229 19 G HA3 0.445 4.528 3.960 -0.003 -0.126 0.229 19 G C -1.955 173.024 174.900 0.132 0.000 1.380 19 G CA -1.453 43.690 45.100 0.072 0.000 1.040 19 G HN -0.464 7.788 8.290 0.008 0.043 0.568 20 Y N -5.965 114.314 120.300 -0.035 0.000 2.588 20 Y HA 0.398 4.928 4.550 -0.033 0.000 0.343 20 Y C -1.734 174.137 175.900 -0.048 0.000 1.065 20 Y CA -2.523 55.556 58.100 -0.036 0.000 1.038 20 Y CB 1.533 39.976 38.460 -0.030 0.000 1.297 20 Y HN 0.293 8.445 8.280 -0.213 0.000 0.467 21 T N 3.362 117.941 114.554 0.042 0.000 2.799 21 T HA -0.021 4.374 4.350 -0.129 -0.123 0.296 21 T C -0.109 174.566 174.700 -0.041 0.000 0.947 21 T CA 1.765 63.837 62.100 -0.047 0.000 1.141 21 T CB 0.162 69.041 68.868 0.018 0.000 0.891 21 T HN 0.102 8.423 8.240 0.135 0.000 0.533 22 c N 5.928 124.403 118.600 -0.208 0.000 2.429 22 c HA -0.115 4.341 4.570 -0.190 0.000 0.277 22 c C 1.041 175.129 174.090 -0.004 0.000 1.262 22 c CA 1.185 57.414 56.329 -0.166 0.000 1.733 22 c CB 0.015 42.375 42.510 -0.249 0.000 2.010 22 c HN -0.011 8.065 8.230 -0.257 0.000 0.483 23 G N -1.991 106.797 108.800 -0.021 0.000 2.784 23 G HA2 -0.243 3.725 3.960 0.013 0.000 0.686 23 G HA3 -0.243 3.729 3.960 0.020 0.000 0.686 23 G C -1.810 173.082 174.900 -0.013 0.000 1.156 23 G CA -0.877 44.225 45.100 0.004 0.000 0.757 23 G HN -0.393 7.843 8.290 -0.046 0.026 0.642 24 A N 2.764 125.588 122.820 0.006 0.000 2.524 24 A HA -0.159 4.329 4.320 0.020 -0.156 0.250 24 A C -0.150 177.436 177.584 0.003 0.000 1.078 24 A CA 1.103 53.149 52.037 0.015 0.000 0.761 24 A CB 0.052 19.069 19.000 0.027 0.000 1.012 24 A HN 0.241 8.399 8.150 0.013 0.000 0.500 25 N N -2.354 116.345 118.700 -0.003 0.000 2.741 25 N HA -0.366 4.363 4.740 -0.019 0.000 0.251 25 N C 0.626 176.115 175.510 -0.036 0.000 1.112 25 N CA 1.502 54.544 53.050 -0.014 0.000 0.750 25 N CB -1.205 37.286 38.487 0.006 0.000 1.119 25 N HN 0.403 8.786 8.380 0.004 0.000 0.561 26 T N -4.110 110.413 114.554 -0.052 0.000 3.113 26 T HA -0.107 4.229 4.350 -0.022 0.000 0.256 26 T C -0.270 174.371 174.700 -0.099 0.000 1.131 26 T CA 1.607 63.679 62.100 -0.046 0.000 1.074 26 T CB 0.688 69.544 68.868 -0.020 0.000 0.944 26 T HN -0.540 7.617 8.240 -0.055 0.050 0.516 27 V N 2.534 122.326 119.914 -0.203 0.000 2.320 27 V HA 0.395 4.253 4.120 -0.436 0.000 0.257 27 V C -1.379 174.390 176.094 -0.541 0.000 0.996 27 V CA -3.372 58.658 62.300 -0.450 0.000 0.928 27 V CB 1.271 32.799 31.823 -0.491 0.000 1.169 27 V HN -0.288 7.729 8.190 -0.180 0.065 0.475 28 P HA 0.112 4.561 4.420 -0.099 -0.088 0.236 28 P C -0.026 177.235 177.300 -0.065 0.000 1.177 28 P CA 1.308 64.335 63.100 -0.123 0.000 0.773 28 P CB 0.023 31.724 31.700 0.001 0.000 0.878 29 Y N -5.256 115.070 120.300 0.043 0.000 2.511 29 Y HA 0.427 5.153 4.550 0.058 -0.140 0.279 29 Y C -0.498 175.441 175.900 0.065 0.000 1.157 29 Y CA -3.026 55.106 58.100 0.053 0.000 1.300 29 Y CB -1.324 37.163 38.460 0.045 0.000 1.052 29 Y HN -0.407 7.437 8.280 -0.639 0.052 0.529 30 Q N 1.921 121.581 119.800 -0.233 0.000 2.313 30 Q HA 0.127 4.642 4.340 0.070 -0.133 0.266 30 Q C -0.737 175.345 176.000 0.137 0.000 0.989 30 Q CA 0.097 55.875 55.803 -0.041 0.000 0.890 30 Q CB 0.498 29.100 28.738 -0.227 0.000 1.200 30 Q HN -0.727 7.189 8.270 -0.503 0.052 0.396 31 V N 6.532 126.571 119.914 0.208 0.000 2.815 31 V HA 0.474 4.832 4.120 0.227 -0.101 0.314 31 V C -1.091 175.180 176.094 0.295 0.000 1.064 31 V CA -1.905 60.522 62.300 0.211 0.000 0.952 31 V CB 3.270 35.166 31.823 0.122 0.000 1.020 31 V HN 0.146 8.454 8.190 0.195 0.000 0.439 32 S N 1.197 116.973 115.700 0.125 0.000 2.451 32 S HA 0.433 5.113 4.470 0.157 -0.115 0.301 32 S C -0.788 173.702 174.600 -0.183 0.000 1.116 32 S CA -1.919 56.271 58.200 -0.017 0.000 1.093 32 S CB 1.675 64.657 63.200 -0.364 0.000 1.017 32 S HN 0.066 8.417 8.310 0.068 0.000 0.482 33 L N 7.354 128.344 121.223 -0.388 0.000 2.276 33 L HA 0.403 4.646 4.340 -0.361 -0.120 0.286 33 L C -1.335 175.103 176.870 -0.720 0.000 1.061 33 L CA -0.584 53.899 54.840 -0.596 0.000 0.807 33 L CB 0.417 41.930 42.059 -0.909 0.000 1.177 33 L HN 0.513 8.494 8.230 -0.415 0.000 0.429 38 G N 0.777 109.315 108.800 -0.438 0.000 2.195 38 G HA2 -0.291 3.581 3.960 -0.147 0.000 0.224 38 G HA3 -0.291 3.584 3.960 -0.142 0.000 0.224 38 G C -1.838 173.011 174.900 -0.085 0.000 0.990 38 G CA 0.271 45.234 45.100 -0.228 0.000 0.639 38 G HN -0.015 8.341 8.290 -0.356 -0.280 0.514 39 Y N -6.976 113.300 120.300 -0.041 0.000 2.638 39 Y HA 0.216 4.733 4.550 -0.055 0.000 0.334 39 Y C -2.331 173.573 175.900 0.007 0.000 1.182 39 Y CA -3.332 54.751 58.100 -0.030 0.000 1.102 39 Y CB 0.700 39.145 38.460 -0.025 0.000 1.343 39 Y HN -1.263 6.728 8.280 -0.620 -0.083 0.463 40 H N 3.070 122.147 119.070 0.012 0.000 2.964 40 H HA -0.142 4.444 4.556 -0.223 -0.163 0.328 40 H C -0.270 175.153 175.328 0.158 0.000 1.030 40 H CA 0.555 56.552 56.048 -0.086 0.000 1.445 40 H CB 0.297 29.944 29.762 -0.192 0.000 1.449 40 H HN 0.368 8.755 8.280 0.179 0.000 0.581 41 F N 1.745 121.299 119.950 -0.660 0.000 2.876 41 F HA 0.309 4.720 4.527 -0.193 0.000 0.344 41 F C -1.560 173.987 175.800 -0.421 0.000 1.029 41 F CA -0.701 57.086 58.000 -0.356 0.000 1.154 41 F CB 1.603 40.569 39.000 -0.057 0.000 1.040 41 F HN 0.057 7.677 8.300 -1.133 0.000 0.576 42 c N -1.414 116.497 118.600 -1.148 0.000 3.312 42 c HA 0.299 4.793 4.570 -0.201 -0.045 0.332 42 c C -1.465 172.438 174.090 -0.310 0.000 1.340 42 c CA -0.072 55.952 56.329 -0.509 0.000 1.265 42 c CB 4.030 46.303 42.510 -0.396 0.000 1.563 42 c HN -0.844 6.422 8.230 -1.607 0.000 0.471 43 G N -0.729 108.087 108.800 0.027 0.000 2.535 43 G HA2 0.696 4.959 3.960 0.241 0.000 0.303 43 G HA3 0.696 4.784 3.960 0.214 0.000 0.303 43 G C -2.316 172.611 174.900 0.045 0.000 1.237 43 G CA -1.277 43.913 45.100 0.149 0.000 0.986 43 G HN 0.423 8.744 8.290 0.053 0.000 0.494 44 G N -4.089 104.774 108.800 0.105 0.000 2.550 44 G HA2 0.426 4.725 3.960 0.086 0.000 0.293 44 G HA3 0.426 4.428 3.960 0.069 0.000 0.293 44 G C -2.890 172.100 174.900 0.151 0.000 1.402 44 G CA 0.298 45.455 45.100 0.095 0.000 0.784 44 G HN -0.602 7.782 8.290 0.157 0.000 0.482 45 S N -0.620 115.174 115.700 0.157 0.000 2.557 45 S HA 0.802 5.637 4.470 0.273 -0.201 0.291 45 S C -1.307 173.400 174.600 0.178 0.000 1.116 45 S CA -0.951 57.374 58.200 0.210 0.000 0.992 45 S CB 3.511 66.821 63.200 0.183 0.000 1.028 45 S HN 0.239 8.630 8.310 0.135 0.000 0.484 46 L N 6.472 127.816 121.223 0.202 0.000 2.361 46 L HA 0.132 4.687 4.340 0.154 -0.122 0.278 46 L C -0.597 176.361 176.870 0.147 0.000 1.113 46 L CA 0.071 55.011 54.840 0.167 0.000 0.849 46 L CB 0.907 43.063 42.059 0.161 0.000 1.155 46 L HN 0.236 8.615 8.230 0.248 0.000 0.452 47 I N 0.350 121.003 120.570 0.139 0.000 4.181 47 I HA 0.493 4.709 4.170 0.075 0.000 0.331 47 I C -1.163 175.014 176.117 0.101 0.000 1.312 47 I CA -0.607 60.752 61.300 0.098 0.000 1.146 47 I CB 1.324 39.367 38.000 0.072 0.000 1.074 47 I HN 0.356 8.664 8.210 0.164 0.000 0.402 48 N N -1.548 117.239 118.700 0.144 0.000 3.308 48 N HA 0.222 5.022 4.740 0.100 0.000 0.276 48 N C 0.408 176.000 175.510 0.136 0.000 1.533 48 N CA -1.301 51.827 53.050 0.131 0.000 0.878 48 N CB 1.176 39.742 38.487 0.132 0.000 1.566 48 N HN -0.811 7.674 8.380 0.175 0.000 0.546 49 S N -1.523 114.242 115.700 0.108 0.000 2.469 49 S HA -0.304 4.206 4.470 0.067 0.000 0.238 49 S C 0.761 175.392 174.600 0.050 0.000 0.998 49 S CA 2.560 60.804 58.200 0.073 0.000 0.957 49 S CB -0.320 62.912 63.200 0.054 0.000 0.764 49 S HN 0.398 8.770 8.310 0.104 0.000 0.514 50 Q N -0.577 119.269 119.800 0.076 0.000 2.189 50 Q HA 0.210 nan 4.340 nan 0.000 0.223 50 Q C -1.725 174.115 176.000 -0.268 0.000 0.828 50 Q CA 0.132 55.877 55.803 -0.097 0.000 0.967 50 Q CB 2.695 31.351 28.738 -0.137 0.000 1.139 50 Q HN -0.299 8.307 8.270 0.163 -0.238 0.497 51 W N -1.979 119.325 121.300 0.006 0.000 2.998 51 W HA 0.647 5.497 4.660 -0.000 -0.190 0.335 51 W C -1.846 174.683 176.519 0.016 0.000 1.110 51 W CA -1.119 56.226 57.345 0.001 0.000 1.230 51 W CB 3.893 33.340 29.460 -0.021 0.000 1.405 51 W HN -0.523 7.899 8.180 0.243 -0.097 0.493 52 V N 1.443 121.519 119.914 0.270 0.000 2.680 52 V HA 0.741 5.145 4.120 0.178 -0.178 0.309 52 V C -2.083 174.132 176.094 0.202 0.000 1.052 52 V CA -2.102 60.311 62.300 0.188 0.000 0.908 52 V CB 3.761 35.651 31.823 0.112 0.000 1.001 52 V HN 0.766 9.120 8.190 0.273 0.000 0.431 53 V N 7.062 127.071 119.914 0.158 0.000 2.483 53 V HA 0.746 5.119 4.120 0.160 -0.157 0.295 53 V C -1.808 174.352 176.094 0.110 0.000 1.035 53 V CA -2.240 60.145 62.300 0.142 0.000 0.896 53 V CB 2.387 34.290 31.823 0.133 0.000 0.986 53 V HN 0.330 8.609 8.190 0.149 0.000 0.447 54 S N 6.987 122.741 115.700 0.091 0.000 2.903 54 S HA 0.541 5.232 4.470 0.046 -0.193 0.314 54 S C -1.881 172.720 174.600 0.002 0.000 1.177 54 S CA -2.236 55.989 58.200 0.041 0.000 0.859 54 S CB 3.125 66.336 63.200 0.018 0.000 1.265 54 S HN 0.462 8.837 8.310 0.109 0.000 0.584 55 A N -0.115 122.664 122.820 -0.067 0.000 2.309 55 A HA 0.337 4.766 4.320 -0.096 -0.166 0.298 55 A C 0.875 178.344 177.584 -0.191 0.000 1.165 55 A CA -1.218 50.738 52.037 -0.136 0.000 0.821 55 A CB 1.045 19.901 19.000 -0.239 0.000 1.102 55 A HN 0.300 8.401 8.150 -0.081 0.000 0.500 56 A N 5.526 128.169 122.820 -0.295 0.000 1.978 56 A HA -0.281 3.876 4.320 -0.271 0.000 0.220 56 A C 1.406 178.767 177.584 -0.372 0.000 1.170 56 A CA 2.869 54.609 52.037 -0.495 0.000 0.636 56 A CB -0.473 17.795 19.000 -1.221 0.000 0.810 56 A HN 0.628 8.624 8.150 -0.293 -0.022 0.448 57 H N -4.376 114.552 119.070 -0.236 0.000 2.559 57 H HA -0.097 4.522 4.556 0.106 0.000 0.273 57 H C 0.358 175.746 175.328 0.100 0.000 1.000 57 H CA 1.723 57.798 56.048 0.045 0.000 1.195 57 H CB -1.104 28.749 29.762 0.153 0.000 1.368 57 H HN -0.003 8.474 8.280 -0.149 -0.286 0.592 58 c N -1.898 116.599 118.600 -0.172 0.000 2.626 58 c HA -0.046 4.579 4.570 0.091 0.000 0.266 58 c C -0.386 173.781 174.090 0.128 0.000 1.317 58 c CA 0.371 56.714 56.329 0.023 0.000 1.716 58 c CB -1.963 40.535 42.510 -0.020 0.000 1.819 58 c HN -0.514 7.384 8.230 -0.279 0.165 0.578 59 Y N 3.031 123.341 120.300 0.017 0.000 2.712 59 Y HA -0.257 4.319 4.550 0.043 0.000 0.333 59 Y C -0.910 174.983 175.900 -0.010 0.000 1.225 59 Y CA 1.582 59.696 58.100 0.023 0.000 1.499 59 Y CB 0.464 38.928 38.460 0.007 0.000 1.288 59 Y HN -0.571 7.641 8.280 0.168 0.169 0.575 60 K N 5.655 125.370 120.400 -1.142 0.000 2.607 60 K HA 0.189 3.692 4.320 -1.362 0.000 0.287 60 K C -2.160 173.911 176.600 -0.882 0.000 0.996 60 K CA -1.378 54.239 56.287 -1.117 0.000 0.876 60 K CB 2.950 35.051 32.500 -0.665 0.000 1.496 60 K HN 0.075 7.816 8.250 -0.848 0.000 0.415 61 S N 0.141 115.518 115.700 -0.538 0.000 2.632 61 S HA -0.031 4.333 4.470 -0.176 0.000 0.267 61 S C 1.381 175.861 174.600 -0.199 0.000 1.276 61 S CA 0.638 58.697 58.200 -0.235 0.000 0.998 61 S CB 0.673 63.811 63.200 -0.103 0.000 0.953 61 S HN -0.045 7.971 8.310 -0.490 0.000 0.547 62 G N 0.148 108.875 108.800 -0.122 0.000 2.182 62 G HA2 -0.228 3.679 3.960 -0.088 0.000 0.248 62 G HA3 -0.228 3.654 3.960 -0.131 0.000 0.248 62 G C -1.017 173.815 174.900 -0.113 0.000 1.042 62 G CA 0.134 45.165 45.100 -0.115 0.000 0.775 62 G HN 0.244 8.481 8.290 -0.088 0.000 0.501 63 I N -0.587 119.937 120.570 -0.077 0.000 2.441 63 I HA -0.071 4.099 4.170 -0.001 0.000 0.287 63 I C -1.647 174.436 176.117 -0.057 0.000 1.049 63 I CA -0.186 61.098 61.300 -0.027 0.000 1.381 63 I CB 0.497 38.515 38.000 0.030 0.000 1.409 63 I HN -0.415 7.751 8.210 -0.074 0.000 0.523 64 Q N 7.416 127.166 119.800 -0.085 0.000 2.307 64 Q HA 0.336 4.627 4.340 -0.082 0.000 0.262 64 Q C -1.457 174.466 176.000 -0.128 0.000 0.961 64 Q CA -1.358 54.378 55.803 -0.110 0.000 0.882 64 Q CB 2.933 31.574 28.738 -0.161 0.000 1.264 64 Q HN 0.484 8.701 8.270 -0.087 0.000 0.446 65 V N 7.528 127.392 119.914 -0.083 0.000 2.498 65 V HA 0.079 4.140 4.120 -0.098 0.000 0.279 65 V C -0.930 175.143 176.094 -0.035 0.000 1.048 65 V CA -0.195 62.065 62.300 -0.067 0.000 0.967 65 V CB 0.178 31.985 31.823 -0.028 0.000 0.988 65 V HN 0.512 8.665 8.190 -0.062 0.000 0.473 66 R N 6.817 127.284 120.500 -0.054 0.000 2.337 66 R HA 0.528 5.132 4.340 0.188 -0.152 0.319 66 R C -0.870 175.490 176.300 0.101 0.000 0.954 66 R CA -1.248 54.874 56.100 0.037 0.000 0.840 66 R CB 1.259 31.452 30.300 -0.178 0.000 1.164 66 R HN 0.496 8.714 8.270 -0.086 0.000 0.472 70 E N 0.194 120.499 120.200 0.175 0.000 2.301 70 E HA 0.126 4.566 4.350 0.150 0.000 0.275 70 E C -1.438 175.347 176.600 0.308 0.000 1.030 70 E CA 0.294 56.818 56.400 0.205 0.000 0.852 70 E CB 0.898 30.669 29.700 0.119 0.000 1.060 70 E HN -0.536 7.903 8.360 0.196 0.038 0.401 71 D N 3.070 123.617 120.400 0.246 0.000 3.061 71 D HA 0.090 4.940 4.640 0.350 0.000 0.243 71 D C -0.791 175.709 176.300 0.334 0.000 1.572 71 D CA 0.903 55.069 54.000 0.277 0.000 1.269 71 D CB 2.370 43.251 40.800 0.134 0.000 1.023 71 D HN 0.121 8.594 8.370 0.173 0.000 0.280 72 N N 0.989 119.794 118.700 0.176 0.000 2.416 72 N HA 0.067 5.265 4.740 0.174 -0.354 0.265 72 N C 2.183 177.707 175.510 0.023 0.000 1.195 72 N CA 0.053 53.177 53.050 0.124 0.000 0.943 72 N CB 0.386 38.920 38.487 0.079 0.000 1.115 72 N HN -0.453 8.316 8.380 0.134 -0.308 0.481 73 I N 0.166 120.666 120.570 -0.117 0.000 3.291 73 I HA -0.091 4.074 4.170 -0.257 -0.149 0.279 73 I C -0.338 175.696 176.117 -0.138 0.000 1.294 73 I CA 1.384 62.510 61.300 -0.289 0.000 1.428 73 I CB -0.643 36.936 38.000 -0.701 0.000 1.070 73 I HN 0.312 8.466 8.210 -0.093 0.000 0.478 74 N N -2.630 116.037 118.700 -0.056 0.000 2.205 74 N HA 0.172 4.895 4.740 -0.027 0.000 0.201 74 N C -1.040 174.478 175.510 0.013 0.000 1.128 74 N CA -0.109 52.931 53.050 -0.018 0.000 0.867 74 N CB 1.968 40.452 38.487 -0.005 0.000 0.996 74 N HN -0.344 8.258 8.380 -0.037 -0.245 0.503 75 V N 0.511 120.440 119.914 0.025 0.000 2.638 75 V HA 0.050 4.190 4.120 0.033 0.000 0.306 75 V C -1.319 174.802 176.094 0.046 0.000 1.052 75 V CA -1.931 60.389 62.300 0.034 0.000 0.885 75 V CB 3.285 35.126 31.823 0.031 0.000 0.999 75 V HN -0.785 7.474 8.190 0.021 -0.056 0.424 76 V N 6.725 126.664 119.914 0.042 0.000 2.415 76 V HA -0.193 4.148 4.120 0.036 -0.200 0.267 76 V C 0.294 176.390 176.094 0.004 0.000 1.042 76 V CA 0.402 62.716 62.300 0.023 0.000 1.000 76 V CB -1.050 30.774 31.823 0.001 0.000 1.015 76 V HN 0.318 8.531 8.190 0.039 0.000 0.478 77 E N 8.736 128.937 120.200 0.002 0.000 2.473 77 E HA 0.097 4.449 4.350 0.004 0.000 0.204 77 E C 0.551 177.144 176.600 -0.012 0.000 0.994 77 E CA -0.101 56.301 56.400 0.004 0.000 0.945 77 E CB 0.796 30.509 29.700 0.022 0.000 0.990 77 E HN 0.383 9.212 8.360 0.005 -0.467 0.493 78 G N -1.284 107.496 108.800 -0.034 0.000 2.260 78 G HA2 -0.290 3.634 3.960 -0.060 0.000 0.179 78 G HA3 -0.290 3.651 3.960 -0.031 0.000 0.179 78 G C -0.157 174.713 174.900 -0.049 0.000 1.002 78 G CA 0.263 45.336 45.100 -0.045 0.000 0.677 78 G HN 0.090 8.647 8.290 -0.045 -0.294 0.486 79 N N -0.265 118.411 118.700 -0.039 0.000 2.177 79 N HA 0.087 4.805 4.740 -0.036 0.000 0.218 79 N C -1.325 174.160 175.510 -0.042 0.000 1.182 79 N CA -0.657 52.374 53.050 -0.030 0.000 0.882 79 N CB 0.920 39.405 38.487 -0.003 0.000 1.052 79 N HN 0.278 8.640 8.380 -0.030 0.000 0.519 80 E N 0.153 120.299 120.200 -0.091 0.000 2.390 80 E HA 0.047 4.606 4.350 -0.011 -0.215 0.261 80 E C -0.079 176.412 176.600 -0.181 0.000 1.076 80 E CA 0.614 56.942 56.400 -0.120 0.000 0.905 80 E CB 0.479 30.004 29.700 -0.291 0.000 0.984 80 E HN -0.412 7.882 8.360 -0.110 0.000 0.427 81 Q N 1.098 120.858 119.800 -0.068 0.000 2.292 81 Q HA 0.266 4.516 4.340 -0.149 0.000 0.270 81 Q C -1.286 174.814 176.000 0.166 0.000 1.024 81 Q CA -1.270 54.505 55.803 -0.046 0.000 0.768 81 Q CB 2.486 31.226 28.738 0.003 0.000 1.250 81 Q HN 0.318 8.607 8.270 0.033 0.000 0.447 82 F N 3.525 123.456 119.950 -0.032 0.000 2.388 82 F HA 0.816 5.482 4.527 -0.046 -0.166 0.358 82 F C 0.207 175.982 175.800 -0.041 0.000 1.122 82 F CA -3.127 54.848 58.000 -0.042 0.000 1.056 82 F CB 1.076 40.048 39.000 -0.045 0.000 1.155 82 F HN 0.302 8.597 8.300 -0.008 0.000 0.461 83 I N 4.137 124.783 120.570 0.127 0.000 2.512 83 I HA 0.291 4.488 4.170 0.045 0.000 0.287 83 I C -1.097 175.018 176.117 -0.002 0.000 1.069 83 I CA -1.148 60.178 61.300 0.043 0.000 1.056 83 I CB 3.648 41.657 38.000 0.015 0.000 1.229 83 I HN 0.731 9.009 8.210 0.114 0.000 0.429 84 S N 7.713 123.403 115.700 -0.017 0.000 2.572 84 S HA -0.025 4.417 4.470 -0.047 0.000 0.279 84 S C -0.253 174.312 174.600 -0.059 0.000 1.341 84 S CA 0.711 58.886 58.200 -0.041 0.000 1.043 84 S CB 0.802 63.980 63.200 -0.037 0.000 0.887 84 S HN 0.493 8.798 8.310 -0.007 0.000 0.516 85 A N 3.721 126.503 122.820 -0.063 0.000 2.425 85 A HA 0.104 4.509 4.320 -0.106 -0.148 0.249 85 A C -0.853 176.684 177.584 -0.079 0.000 1.084 85 A CA 0.326 52.315 52.037 -0.080 0.000 0.781 85 A CB 0.547 19.514 19.000 -0.055 0.000 1.019 85 A HN -0.012 8.104 8.150 -0.058 0.000 0.490 86 S N 3.517 119.150 115.700 -0.112 0.000 2.470 86 S HA 0.092 4.522 4.470 -0.067 0.000 0.222 86 S C -0.025 174.535 174.600 -0.066 0.000 1.024 86 S CA 1.038 59.183 58.200 -0.092 0.000 0.931 86 S CB 0.631 63.758 63.200 -0.122 0.000 0.791 86 S HN 0.312 8.529 8.310 -0.155 0.000 0.513 87 K N -1.512 118.840 120.400 -0.080 0.000 2.562 87 K HA 0.289 nan 4.320 nan 0.000 0.267 87 K C -2.486 174.128 176.600 0.024 0.000 0.938 87 K CA -0.397 55.880 56.287 -0.016 0.000 0.840 87 K CB 2.589 35.081 32.500 -0.013 0.000 1.390 87 K HN -0.770 7.409 8.250 -0.118 0.000 0.428 88 S N 1.511 117.278 115.700 0.112 0.000 2.482 88 S HA 0.800 nan 4.470 nan 0.000 0.303 88 S C -0.815 173.898 174.600 0.189 0.000 1.091 88 S CA -0.403 57.908 58.200 0.186 0.000 1.057 88 S CB 1.261 64.650 63.200 0.316 0.000 1.031 88 S HN 0.203 8.586 8.310 0.122 0.000 0.485 89 I N 5.896 126.603 120.570 0.228 0.000 2.493 89 I HA 0.242 4.514 4.170 0.170 0.000 0.279 89 I C -1.362 174.920 176.117 0.275 0.000 1.045 89 I CA -0.541 60.897 61.300 0.230 0.000 1.106 89 I CB 2.621 40.775 38.000 0.256 0.000 1.216 89 I HN 0.815 9.178 8.210 0.255 0.000 0.459 90 V N 7.195 127.195 119.914 0.144 0.000 2.811 90 V HA -0.209 3.969 4.120 0.096 0.000 0.302 90 V C 0.152 176.322 176.094 0.127 0.000 1.063 90 V CA -0.035 62.318 62.300 0.089 0.000 1.088 90 V CB 0.304 32.099 31.823 -0.046 0.000 0.982 90 V HN 0.220 8.452 8.190 0.070 0.000 0.485 91 H N 8.220 127.231 119.070 -0.098 0.000 3.038 91 H HA -0.089 4.059 4.556 -0.680 0.000 0.338 91 H C 0.134 175.363 175.328 -0.166 0.000 1.041 91 H CA 0.656 56.454 56.048 -0.417 0.000 1.394 91 H CB 1.656 31.053 29.762 -0.609 0.000 1.357 91 H HN -0.206 8.095 8.280 0.035 0.000 0.600 92 P HA -0.050 4.314 4.420 -0.092 0.000 0.222 92 P C -0.472 176.816 177.300 -0.019 0.000 1.147 92 P CA 1.661 64.632 63.100 -0.215 0.000 0.790 92 P CB 0.331 31.883 31.700 -0.247 0.000 0.780 93 S N -2.819 112.994 115.700 0.189 0.000 2.602 93 S HA 0.118 4.646 4.470 0.097 0.000 0.240 93 S C -0.996 173.719 174.600 0.192 0.000 0.992 93 S CA -0.290 58.029 58.200 0.198 0.000 0.971 93 S CB 0.998 64.316 63.200 0.198 0.000 0.855 93 S HN -0.550 7.965 8.310 0.422 0.049 0.481 94 Y N 4.160 124.510 120.300 0.084 0.000 2.717 94 Y HA -0.265 4.464 4.550 -0.019 -0.190 0.330 94 Y C -0.472 175.425 175.900 -0.006 0.000 1.217 94 Y CA 1.185 59.291 58.100 0.010 0.000 1.506 94 Y CB 0.353 38.819 38.460 0.010 0.000 1.268 94 Y HN -0.807 7.617 8.280 0.337 0.059 0.561 95 N N 7.952 126.308 118.700 -0.574 0.000 2.479 95 N HA 0.221 4.649 4.740 -0.520 0.000 0.261 95 N C -0.176 174.796 175.510 -0.896 0.000 0.979 95 N CA -1.036 51.660 53.050 -0.590 0.000 0.930 95 N CB 1.620 39.940 38.487 -0.278 0.000 1.172 95 N HN -0.303 7.854 8.380 -0.371 0.000 0.499 96 S N 6.065 121.206 115.700 -0.930 0.000 2.481 96 S HA -0.076 3.983 4.470 -0.686 0.000 0.231 96 S C 0.832 175.252 174.600 -0.301 0.000 0.996 96 S CA 1.901 59.740 58.200 -0.601 0.000 0.942 96 S CB 0.011 63.057 63.200 -0.257 0.000 0.768 96 S HN 0.604 8.453 8.310 -0.768 0.000 0.520 97 N N 2.549 121.079 118.700 -0.282 0.000 2.173 97 N HA -0.042 4.580 4.740 -0.197 0.000 0.184 97 N C 1.566 176.918 175.510 -0.264 0.000 1.025 97 N CA 2.264 55.181 53.050 -0.221 0.000 0.852 97 N CB 0.299 38.681 38.487 -0.174 0.000 0.998 97 N HN -0.104 8.253 8.380 -0.307 -0.161 0.427 98 T N -3.958 110.434 114.554 -0.270 0.000 3.037 98 T HA 0.061 4.216 4.350 -0.324 0.000 0.251 98 T C 0.573 175.074 174.700 -0.333 0.000 1.079 98 T CA 0.066 61.995 62.100 -0.284 0.000 1.067 98 T CB 1.400 70.157 68.868 -0.186 0.000 0.948 98 T HN -0.537 7.816 8.240 -0.264 -0.271 0.496 99 L N -4.112 116.954 121.223 -0.262 0.000 4.429 99 L HA -0.495 3.953 4.340 0.054 -0.075 0.422 99 L C -1.648 175.252 176.870 0.049 0.000 1.149 99 L CA 0.518 55.311 54.840 -0.077 0.000 0.972 99 L CB -2.783 39.172 42.059 -0.173 0.000 2.059 99 L HN -0.328 7.678 8.230 -0.286 0.052 0.870 100 N N -0.760 117.930 118.700 -0.017 0.000 2.492 100 N HA -0.213 4.577 4.740 0.083 0.000 0.262 100 N C 0.051 175.620 175.510 0.097 0.000 1.202 100 N CA 0.988 54.064 53.050 0.044 0.000 0.926 100 N CB 0.903 39.388 38.487 -0.002 0.000 1.078 100 N HN -0.715 7.544 8.380 -0.096 0.063 0.454 101 N N -1.195 117.554 118.700 0.082 0.000 2.756 101 N HA -0.476 4.193 4.740 -0.118 0.000 0.248 101 N C -1.385 174.102 175.510 -0.038 0.000 1.062 101 N CA 1.325 54.330 53.050 -0.075 0.000 0.696 101 N CB -1.587 36.765 38.487 -0.225 0.000 0.946 101 N HN 0.655 9.099 8.380 0.107 0.000 0.548 102 D N -0.893 119.525 120.400 0.030 0.000 2.551 102 D HA 0.060 4.678 4.640 -0.037 0.000 0.223 102 D C -1.830 174.373 176.300 -0.162 0.000 1.144 102 D CA -0.274 53.735 54.000 0.015 0.000 1.025 102 D CB -0.732 40.189 40.800 0.203 0.000 1.085 102 D HN -0.182 8.220 8.370 0.054 0.000 0.506 103 I N 2.080 122.483 120.570 -0.279 0.000 2.775 103 I HA 0.460 4.739 4.170 -0.131 -0.187 0.295 103 I C -3.056 173.021 176.117 -0.067 0.000 1.287 103 I CA -1.225 59.949 61.300 -0.211 0.000 1.029 103 I CB 3.768 41.515 38.000 -0.421 0.000 1.282 103 I HN -0.316 7.672 8.210 -0.309 0.037 0.426 104 M N 6.150 125.804 119.600 0.089 0.000 2.520 104 M HA 0.626 5.440 4.480 0.349 -0.125 0.283 104 M C -2.781 173.681 176.300 0.270 0.000 1.237 104 M CA -0.998 54.433 55.300 0.218 0.000 0.885 104 M CB 5.028 37.691 32.600 0.106 0.000 1.727 104 M HN 0.310 8.644 8.290 0.072 0.000 0.468 105 L N 1.984 123.397 121.223 0.316 0.000 2.334 105 L HA 0.834 5.509 4.340 0.270 -0.173 0.276 105 L C -1.342 175.731 176.870 0.339 0.000 1.014 105 L CA -1.419 53.600 54.840 0.299 0.000 0.815 105 L CB 3.319 45.482 42.059 0.174 0.000 1.268 105 L HN 0.352 8.802 8.230 0.368 0.000 0.428 106 I N 0.713 121.469 120.570 0.311 0.000 2.466 106 I HA 0.473 4.859 4.170 0.104 -0.154 0.289 106 I C -1.699 174.358 176.117 -0.099 0.000 1.026 106 I CA -1.231 60.140 61.300 0.118 0.000 1.078 106 I CB 3.049 41.092 38.000 0.071 0.000 1.249 106 I HN 0.683 9.101 8.210 0.347 0.000 0.429 107 K N 6.761 126.877 120.400 -0.472 0.000 2.156 107 K HA 0.644 4.367 4.320 -1.287 -0.175 0.271 107 K C -0.954 175.357 176.600 -0.482 0.000 0.995 107 K CA -1.883 53.811 56.287 -0.989 0.000 0.890 107 K CB 2.950 34.632 32.500 -1.364 0.000 1.073 107 K HN 0.336 8.392 8.250 -0.323 0.000 0.454 108 L N 5.539 126.505 121.223 -0.428 0.000 2.371 108 L HA -0.038 4.194 4.340 -0.179 0.000 0.272 108 L C 0.225 176.972 176.870 -0.205 0.000 1.124 108 L CA 0.295 54.995 54.840 -0.233 0.000 0.816 108 L CB 0.289 42.252 42.059 -0.159 0.000 1.129 108 L HN 0.335 8.243 8.230 -0.537 0.000 0.448 109 K N 1.334 121.656 120.400 -0.131 0.000 2.211 109 K HA -0.253 4.000 4.320 -0.112 0.000 0.203 109 K C 0.037 176.588 176.600 -0.081 0.000 1.050 109 K CA 2.483 58.710 56.287 -0.099 0.000 0.945 109 K CB 0.499 32.960 32.500 -0.065 0.000 0.732 109 K HN 0.397 8.581 8.250 -0.111 0.000 0.451 110 S N -5.174 110.483 115.700 -0.072 0.000 2.569 110 S HA 0.063 4.503 4.470 -0.050 0.000 0.280 110 S C -1.560 173.010 174.600 -0.051 0.000 1.111 110 S CA -1.656 56.513 58.200 -0.051 0.000 0.887 110 S CB 2.963 66.145 63.200 -0.031 0.000 1.095 110 S HN -0.848 7.390 8.310 -0.074 0.027 0.476 111 A N 0.806 123.606 122.820 -0.034 0.000 2.440 111 A HA -0.103 4.345 4.320 -0.031 -0.146 0.251 111 A C 0.024 177.603 177.584 -0.008 0.000 1.089 111 A CA -0.073 51.951 52.037 -0.021 0.000 0.779 111 A CB 0.446 19.444 19.000 -0.003 0.000 1.022 111 A HN 0.205 8.338 8.150 -0.029 0.000 0.492 112 A N 3.554 126.375 122.820 0.002 0.000 2.425 112 A HA -0.064 4.352 4.320 0.009 -0.091 0.242 112 A C 0.058 177.652 177.584 0.015 0.000 1.077 112 A CA -0.074 51.971 52.037 0.013 0.000 0.781 112 A CB 0.905 19.922 19.000 0.029 0.000 1.020 112 A HN 0.064 8.215 8.150 0.002 0.000 0.494 113 S N 2.097 117.804 115.700 0.012 0.000 2.400 113 S HA 0.072 4.550 4.470 0.012 0.000 0.295 113 S C -0.786 173.825 174.600 0.019 0.000 1.113 113 S CA 0.163 58.370 58.200 0.011 0.000 1.064 113 S CB -0.474 62.727 63.200 0.002 0.000 0.990 113 S HN -0.087 8.541 8.310 0.008 -0.313 0.502 114 L N 7.761 128.999 121.223 0.025 0.000 2.371 114 L HA 0.249 4.756 4.340 0.037 -0.145 0.272 114 L C 0.046 176.932 176.870 0.027 0.000 1.124 114 L CA -0.056 54.803 54.840 0.033 0.000 0.816 114 L CB 0.630 42.713 42.059 0.040 0.000 1.129 114 L HN 0.289 8.534 8.230 0.024 0.000 0.448 115 N N 2.880 121.598 118.700 0.029 0.000 3.364 115 N HA 0.186 4.940 4.740 0.022 0.000 0.294 115 N C -0.489 175.038 175.510 0.029 0.000 1.562 115 N CA -0.633 52.431 53.050 0.024 0.000 0.862 115 N CB 0.923 39.419 38.487 0.015 0.000 1.691 115 N HN 0.324 8.725 8.380 0.035 0.000 0.572 116 S N -2.066 113.648 115.700 0.024 0.000 2.442 116 S HA -0.306 4.183 4.470 0.032 0.000 0.236 116 S C 0.758 175.374 174.600 0.027 0.000 1.007 116 S CA 2.731 60.947 58.200 0.027 0.000 0.965 116 S CB -0.323 62.890 63.200 0.021 0.000 0.773 116 S HN 0.328 8.650 8.310 0.019 0.000 0.504 117 R N -1.590 118.924 120.500 0.022 0.000 2.308 117 R HA 0.215 4.563 4.340 0.013 0.000 0.202 117 R C -1.271 175.044 176.300 0.025 0.000 0.898 117 R CA 0.071 56.182 56.100 0.018 0.000 1.046 117 R CB 1.650 31.958 30.300 0.014 0.000 1.026 117 R HN -0.433 8.069 8.270 0.021 -0.219 0.512 118 V N -0.512 119.423 119.914 0.035 0.000 2.445 118 V HA 0.319 4.637 4.120 0.052 -0.167 0.283 118 V C -2.284 173.848 176.094 0.063 0.000 1.014 118 V CA -1.738 60.592 62.300 0.049 0.000 0.852 118 V CB 1.303 33.152 31.823 0.043 0.000 1.021 118 V HN -0.590 7.765 8.190 0.034 -0.145 0.435 119 A N 6.907 129.781 122.820 0.091 0.000 2.549 119 A HA 0.473 4.846 4.320 0.088 0.000 0.297 119 A C -2.300 175.376 177.584 0.154 0.000 1.061 119 A CA -1.299 50.803 52.037 0.108 0.000 0.690 119 A CB 3.334 22.399 19.000 0.108 0.000 1.287 119 A HN -0.197 7.913 8.150 0.098 0.098 0.402 120 S N 0.185 115.959 115.700 0.123 0.000 2.603 120 S HA 0.189 4.924 4.470 0.148 -0.176 0.268 120 S C -0.327 174.333 174.600 0.098 0.000 1.317 120 S CA 0.486 58.758 58.200 0.120 0.000 1.012 120 S CB 0.488 63.735 63.200 0.078 0.000 0.926 120 S HN 0.177 8.546 8.310 0.099 0.000 0.539 121 I N 2.677 123.265 120.570 0.030 0.000 2.441 121 I HA 0.185 4.285 4.170 -0.116 0.000 0.295 121 I C -1.238 174.829 176.117 -0.084 0.000 0.994 121 I CA -1.923 59.297 61.300 -0.134 0.000 1.144 121 I CB 3.816 41.514 38.000 -0.504 0.000 1.314 121 I HN 0.184 8.427 8.210 0.056 0.000 0.445 122 S N 7.918 123.569 115.700 -0.082 0.000 2.562 122 S HA 0.095 4.548 4.470 -0.029 0.000 0.281 122 S C -0.210 174.360 174.600 -0.050 0.000 1.333 122 S CA -0.356 57.815 58.200 -0.048 0.000 1.052 122 S CB 0.793 63.968 63.200 -0.041 0.000 0.884 122 S HN 0.327 8.579 8.310 -0.096 0.000 0.506 123 L N 4.538 125.747 121.223 -0.024 0.000 2.436 123 L HA 0.174 4.512 4.340 -0.003 0.000 0.265 123 L C -1.082 175.782 176.870 -0.009 0.000 1.168 123 L CA -2.004 52.832 54.840 -0.007 0.000 0.815 123 L CB 0.077 42.141 42.059 0.007 0.000 1.109 123 L HN 0.124 8.343 8.230 -0.019 0.000 0.462 124 P HA 0.065 4.473 4.420 -0.019 0.000 0.274 124 P C -0.532 176.766 177.300 -0.005 0.000 1.231 124 P CA -0.437 62.658 63.100 -0.008 0.000 0.790 124 P CB 0.565 32.263 31.700 -0.004 0.000 0.951 128 c N 1.148 119.719 118.600 -0.047 0.000 2.676 128 c HA -0.046 4.481 4.570 -0.071 0.000 0.416 128 c C 0.631 174.660 174.090 -0.101 0.000 1.299 128 c CA 0.116 56.401 56.329 -0.073 0.000 2.048 128 c CB -0.459 42.010 42.510 -0.068 0.000 2.713 128 c HN 0.101 8.306 8.230 -0.041 0.000 0.624 129 A N 4.318 127.044 122.820 -0.157 0.000 2.287 129 A HA 0.016 4.258 4.320 -0.130 0.000 0.273 129 A C -1.161 176.311 177.584 -0.186 0.000 1.091 129 A CA 0.059 51.990 52.037 -0.177 0.000 0.817 129 A CB 0.614 19.476 19.000 -0.230 0.000 1.069 129 A HN 0.453 8.492 8.150 -0.185 0.000 0.492 133 G N 1.472 110.234 108.800 -0.063 0.000 2.234 133 G HA2 -0.361 3.568 3.960 -0.052 0.000 0.235 133 G HA3 -0.361 3.573 3.960 -0.044 0.000 0.235 133 G C -0.228 174.637 174.900 -0.057 0.000 0.997 133 G CA -0.109 44.959 45.100 -0.053 0.000 0.623 133 G HN 0.569 8.711 8.290 -0.067 0.107 0.514 134 T N 4.540 119.050 114.554 -0.073 0.000 2.916 134 T HA -0.116 4.201 4.350 -0.055 0.000 0.303 134 T C -0.485 174.176 174.700 -0.065 0.000 1.025 134 T CA 1.460 63.518 62.100 -0.070 0.000 1.142 134 T CB 0.405 69.217 68.868 -0.093 0.000 0.947 134 T HN -0.396 7.715 8.240 -0.086 0.078 0.544 135 Q N 4.290 124.065 119.800 -0.042 0.000 2.286 135 Q HA 0.359 nan 4.340 nan 0.000 0.257 135 Q C -0.775 175.211 176.000 -0.023 0.000 0.941 135 Q CA 0.117 55.906 55.803 -0.024 0.000 0.912 135 Q CB 0.908 29.645 28.738 -0.001 0.000 1.192 135 Q HN 0.205 8.454 8.270 -0.035 0.000 0.410 136 c N 1.443 120.033 118.600 -0.018 0.000 3.044 136 c HA 0.597 5.276 4.570 -0.009 -0.115 0.315 136 c C -1.764 172.338 174.090 0.021 0.000 1.320 136 c CA -1.175 55.146 56.329 -0.013 0.000 1.582 136 c CB 4.361 46.844 42.510 -0.044 0.000 2.039 136 c HN 0.537 8.757 8.230 -0.018 0.000 0.466 137 L N 0.903 122.147 121.223 0.034 0.000 2.305 137 L HA 0.722 5.262 4.340 0.071 -0.157 0.284 137 L C -2.106 174.785 176.870 0.036 0.000 1.013 137 L CA -1.228 53.648 54.840 0.060 0.000 0.819 137 L CB 2.920 45.038 42.059 0.098 0.000 1.227 137 L HN 0.485 8.732 8.230 0.028 0.000 0.417 138 I N 7.400 127.976 120.570 0.011 0.000 2.474 138 I HA 0.864 5.264 4.170 0.011 -0.224 0.294 138 I C -1.342 174.752 176.117 -0.038 0.000 1.005 138 I CA -1.641 59.658 61.300 -0.002 0.000 1.113 138 I CB 2.378 40.376 38.000 -0.004 0.000 1.289 138 I HN 0.731 8.953 8.210 0.019 0.000 0.436 139 S N 3.195 118.865 115.700 -0.049 0.000 2.579 139 S HA 0.946 5.445 4.470 -0.207 -0.153 0.272 139 S C -1.205 173.292 174.600 -0.172 0.000 1.141 139 S CA -1.776 56.322 58.200 -0.170 0.000 0.843 139 S CB 3.664 66.722 63.200 -0.237 0.000 1.122 139 S HN -0.178 8.132 8.310 -0.001 0.000 0.468 140 G N -0.941 107.666 108.800 -0.322 0.000 2.313 140 G HA2 0.198 3.940 3.960 -0.362 0.000 0.296 140 G HA3 0.198 4.268 3.960 -0.059 -0.146 0.296 140 G C -2.181 172.498 174.900 -0.369 0.000 1.356 140 G CA 0.635 45.567 45.100 -0.279 0.000 0.833 140 G HN 0.105 8.156 8.290 -0.399 0.000 0.552 141 W N 0.663 121.920 121.300 -0.072 0.000 3.067 141 W HA 0.379 4.977 4.660 -0.103 0.000 0.417 141 W C -0.107 176.433 176.519 0.034 0.000 1.029 141 W CA -0.868 56.392 57.345 -0.142 0.000 1.992 141 W CB 0.289 29.455 29.460 -0.490 0.000 1.122 141 W HN 0.532 8.870 8.180 0.265 0.000 0.681 142 G N 0.722 109.682 108.800 0.265 0.000 2.588 142 G HA2 -0.041 4.247 3.960 0.511 0.000 0.278 142 G HA3 -0.041 4.242 3.960 0.258 -0.169 0.278 142 G C -1.046 173.893 174.900 0.064 0.000 1.307 142 G CA -0.755 44.529 45.100 0.306 0.000 1.016 142 G HN -0.350 8.287 8.290 0.184 -0.237 0.503 143 N N -0.360 118.235 118.700 -0.175 0.000 2.356 143 N HA -0.281 4.040 4.740 -0.984 -0.171 0.252 143 N C 0.848 176.221 175.510 -0.228 0.000 1.241 143 N CA 1.009 53.724 53.050 -0.559 0.000 0.861 143 N CB 0.561 38.755 38.487 -0.490 0.000 1.075 143 N HN -0.069 8.320 8.380 0.016 0.000 0.461 144 T N -0.788 113.636 114.554 -0.217 0.000 3.069 144 T HA 0.130 4.555 4.350 -0.080 -0.122 0.252 144 T C 0.115 174.765 174.700 -0.083 0.000 1.053 144 T CA 0.307 62.343 62.100 -0.107 0.000 0.964 144 T CB 1.211 70.032 68.868 -0.077 0.000 1.005 144 T HN 0.275 8.340 8.240 -0.292 0.000 0.532 145 K N 2.231 122.569 120.400 -0.104 0.000 2.207 145 K HA 0.381 4.675 4.320 -0.043 0.000 0.255 145 K C -0.259 176.316 176.600 -0.041 0.000 0.941 145 K CA -2.177 54.073 56.287 -0.061 0.000 0.825 145 K CB 1.855 34.320 32.500 -0.059 0.000 1.119 145 K HN -0.503 7.890 8.250 -0.153 -0.235 0.430 146 S N 1.886 117.576 115.700 -0.017 0.000 2.501 146 S HA -0.089 4.383 4.470 0.004 0.000 0.220 146 S C -0.063 174.540 174.600 0.005 0.000 0.997 146 S CA 1.334 59.534 58.200 0.000 0.000 0.919 146 S CB 0.913 64.118 63.200 0.008 0.000 0.778 146 S HN 0.126 8.427 8.310 -0.015 0.000 0.523 147 S N 1.015 116.715 115.700 0.000 0.000 2.647 147 S HA 0.219 4.695 4.470 0.011 0.000 0.300 147 S C -0.174 174.427 174.600 0.002 0.000 1.129 147 S CA -0.128 58.075 58.200 0.006 0.000 1.029 147 S CB 1.390 64.594 63.200 0.007 0.000 1.007 147 S HN -0.411 7.896 8.310 -0.005 0.000 0.484 148 G N 3.359 112.164 108.800 0.008 0.000 2.710 148 G HA2 -0.137 3.832 3.960 0.016 0.000 0.668 148 G HA3 -0.137 3.824 3.960 0.002 0.000 0.668 148 G C -2.233 172.662 174.900 -0.009 0.000 1.320 148 G CA -0.392 44.712 45.100 0.006 0.000 0.860 148 G HN 0.074 8.373 8.290 0.015 0.000 0.538 149 T N -4.743 109.807 114.554 -0.007 0.000 2.991 149 T HA 0.243 nan 4.350 nan 0.000 0.303 149 T C -1.628 173.047 174.700 -0.042 0.000 1.015 149 T CA -1.212 60.867 62.100 -0.035 0.000 1.007 149 T CB 2.256 71.181 68.868 0.095 0.000 1.034 149 T HN -0.185 8.059 8.240 0.006 0.000 0.446 150 S N 3.573 119.167 115.700 -0.176 0.000 2.649 150 S HA 0.305 4.792 4.470 0.029 0.000 0.274 150 S C -2.231 172.228 174.600 -0.235 0.000 1.176 150 S CA -0.415 57.731 58.200 -0.089 0.000 0.988 150 S CB 1.429 64.599 63.200 -0.050 0.000 1.071 150 S HN 0.282 8.711 8.310 -0.325 -0.314 0.478 151 Y N 6.059 126.389 120.300 0.051 0.000 2.320 151 Y HA 0.290 4.884 4.550 0.073 0.000 0.334 151 Y C -0.797 175.140 175.900 0.062 0.000 1.055 151 Y CA -1.975 56.165 58.100 0.067 0.000 1.143 151 Y CB 0.610 39.116 38.460 0.077 0.000 1.193 151 Y HN 0.374 8.800 8.280 0.244 0.000 0.477 152 P HA -0.091 nan 4.420 nan 0.000 0.239 152 P C 0.909 178.295 177.300 0.144 0.000 1.188 152 P CA 0.652 63.819 63.100 0.111 0.000 0.794 152 P CB 0.569 32.308 31.700 0.064 0.000 0.937 153 D N -2.585 117.937 120.400 0.204 0.000 3.324 153 D HA -0.283 4.357 4.640 -0.001 0.000 0.183 153 D C -0.772 175.708 176.300 0.299 0.000 1.646 153 D CA 1.738 55.850 54.000 0.186 0.000 2.139 153 D CB -1.200 39.661 40.800 0.101 0.000 1.346 153 D HN 0.530 nan 8.370 nan 0.000 0.405 154 V N -4.507 115.547 119.914 0.233 0.000 2.904 154 V HA 0.246 4.768 4.120 0.351 -0.192 0.305 154 V C -0.139 175.991 176.094 0.059 0.000 1.067 154 V CA -2.059 60.376 62.300 0.225 0.000 1.044 154 V CB 0.825 32.705 31.823 0.096 0.000 1.050 154 V HN -0.540 7.671 8.190 0.164 0.077 0.475 155 L N 2.040 123.175 121.223 -0.146 0.000 2.416 155 L HA -0.028 3.519 4.340 -1.322 0.000 0.272 155 L C -0.568 176.027 176.870 -0.459 0.000 1.161 155 L CA 0.619 55.020 54.840 -0.731 0.000 0.845 155 L CB 0.915 42.517 42.059 -0.760 0.000 1.119 155 L HN -0.235 8.213 8.230 0.014 -0.209 0.464 156 K N 4.546 124.651 120.400 -0.491 0.000 2.208 156 K HA 0.804 nan 4.320 nan 0.000 0.247 156 K C -1.389 174.949 176.600 -0.437 0.000 0.953 156 K CA -2.613 53.449 56.287 -0.376 0.000 0.837 156 K CB 2.760 35.114 32.500 -0.243 0.000 1.131 156 K HN -0.183 7.704 8.250 -0.605 0.000 0.431 157 c N -2.100 116.160 118.600 -0.566 0.000 2.802 157 c HA 1.055 nan 4.570 nan 0.000 0.307 157 c C -2.166 171.645 174.090 -0.465 0.000 1.222 157 c CA -2.884 53.076 56.329 -0.615 0.000 1.580 157 c CB 3.102 45.237 42.510 -0.625 0.000 2.119 157 c HN 0.579 8.435 8.230 -0.624 0.000 0.479 158 L N -0.781 120.359 121.223 -0.139 0.000 2.505 158 L HA 0.464 4.921 4.340 0.194 0.000 0.266 158 L C -2.502 174.471 176.870 0.171 0.000 0.954 158 L CA -0.258 54.640 54.840 0.097 0.000 0.852 158 L CB 4.338 46.451 42.059 0.090 0.000 1.282 158 L HN 0.600 8.755 8.230 -0.125 0.000 0.403 159 K N 5.319 125.878 120.400 0.266 0.000 2.227 159 K HA 0.876 5.503 4.320 0.153 -0.215 0.280 159 K C -0.745 175.996 176.600 0.236 0.000 1.041 159 K CA -0.631 55.778 56.287 0.202 0.000 0.905 159 K CB 0.670 33.277 32.500 0.178 0.000 1.068 159 K HN 0.353 8.805 8.250 0.336 0.000 0.470 160 A N 3.846 126.740 122.820 0.123 0.000 2.574 160 A HA 0.634 4.972 4.320 0.031 0.000 0.297 160 A C -3.477 174.044 177.584 -0.105 0.000 1.062 160 A CA -2.460 49.583 52.037 0.010 0.000 0.686 160 A CB 3.057 22.060 19.000 0.005 0.000 1.285 160 A HN 0.642 8.837 8.150 0.075 0.000 0.403 161 P HA 0.606 5.168 4.420 -0.103 -0.204 0.284 161 P C -0.880 176.345 177.300 -0.126 0.000 1.258 161 P CA -1.490 61.516 63.100 -0.156 0.000 0.824 161 P CB 1.401 33.002 31.700 -0.165 0.000 1.038 162 I N 0.555 121.077 120.570 -0.080 0.000 2.648 162 I HA -0.159 4.167 4.170 0.064 -0.118 0.284 162 I C 0.237 176.339 176.117 -0.025 0.000 1.153 162 I CA 1.178 62.460 61.300 -0.029 0.000 1.426 162 I CB 0.002 37.914 38.000 -0.146 0.000 1.381 162 I HN -0.107 8.048 8.210 -0.091 0.000 0.571 163 L N 6.403 127.648 121.223 0.037 0.000 2.375 163 L HA 0.291 4.625 4.340 -0.010 0.000 0.268 163 L C -0.608 176.284 176.870 0.036 0.000 1.058 163 L CA -1.222 53.631 54.840 0.022 0.000 0.803 163 L CB 0.775 42.855 42.059 0.036 0.000 1.212 163 L HN 0.293 8.587 8.230 0.106 0.000 0.451 164 S N -0.291 115.420 115.700 0.020 0.000 2.568 164 S HA -0.131 4.347 4.470 0.012 0.000 0.282 164 S C 0.760 175.389 174.600 0.048 0.000 1.338 164 S CA -0.468 57.745 58.200 0.022 0.000 1.045 164 S CB 1.129 64.337 63.200 0.013 0.000 0.873 164 S HN 0.143 8.459 8.310 0.010 0.000 0.516 165 D N 4.760 125.189 120.400 0.049 0.000 2.149 165 D HA -0.230 nan 4.640 nan 0.000 0.198 165 D C 2.082 178.418 176.300 0.060 0.000 0.990 165 D CA 3.637 57.677 54.000 0.066 0.000 0.839 165 D CB -0.770 40.065 40.800 0.059 0.000 0.948 165 D HN 0.719 9.110 8.370 0.035 0.000 0.460 166 S N -1.412 114.314 115.700 0.043 0.000 2.368 166 S HA -0.194 4.301 4.470 0.043 0.000 0.224 166 S C 1.836 176.460 174.600 0.040 0.000 1.029 166 S CA 3.206 61.429 58.200 0.038 0.000 0.988 166 S CB -0.529 62.687 63.200 0.026 0.000 0.838 166 S HN -0.024 8.294 8.310 0.035 0.013 0.462 167 S N 1.874 117.595 115.700 0.036 0.000 2.383 167 S HA -0.281 4.203 4.470 0.023 0.000 0.227 167 S C 1.909 176.538 174.600 0.049 0.000 1.026 167 S CA 2.821 61.040 58.200 0.031 0.000 0.981 167 S CB -0.022 63.191 63.200 0.022 0.000 0.818 167 S HN -0.426 7.904 8.310 0.034 0.000 0.472 168 c N 3.813 122.459 118.600 0.077 0.000 2.436 168 c HA -0.275 4.376 4.570 0.136 0.000 0.277 168 c C 2.143 176.327 174.090 0.157 0.000 1.241 168 c CA 2.984 59.388 56.329 0.125 0.000 1.721 168 c CB -1.949 40.636 42.510 0.126 0.000 2.043 168 c HN -0.143 8.131 8.230 0.073 0.000 0.472 169 K N -1.131 119.341 120.400 0.120 0.000 2.097 169 K HA -0.382 4.035 4.320 0.161 0.000 0.206 169 K C 2.224 178.885 176.600 0.101 0.000 1.049 169 K CA 3.338 59.699 56.287 0.124 0.000 0.933 169 K CB -0.324 32.231 32.500 0.091 0.000 0.717 169 K HN -0.051 8.260 8.250 0.101 0.000 0.442 170 S N -1.651 114.085 115.700 0.060 0.000 2.402 170 S HA -0.112 4.377 4.470 0.033 0.000 0.229 170 S C 1.812 176.408 174.600 -0.007 0.000 1.021 170 S CA 2.467 60.684 58.200 0.028 0.000 0.974 170 S CB -0.458 62.750 63.200 0.014 0.000 0.800 170 S HN -0.419 7.925 8.310 0.057 0.000 0.484 171 A N 0.725 123.523 122.820 -0.036 0.000 1.969 171 A HA -0.214 3.982 4.320 -0.206 0.000 0.218 171 A C -0.689 176.687 177.584 -0.346 0.000 1.169 171 A CA 2.323 54.230 52.037 -0.217 0.000 0.635 171 A CB 1.195 20.026 19.000 -0.283 0.000 0.810 171 A HN -0.422 7.732 8.150 0.006 0.000 0.445 172 Y N -5.171 115.165 120.300 0.060 0.000 2.584 172 Y HA 0.458 5.078 4.550 0.117 0.000 0.358 172 Y C -2.765 173.200 175.900 0.108 0.000 1.028 172 Y CA -3.847 54.322 58.100 0.115 0.000 1.148 172 Y CB -0.145 38.425 38.460 0.184 0.000 1.126 172 Y HN -0.620 7.728 8.280 0.162 0.029 0.658 173 P HA -0.085 4.500 4.420 0.112 -0.097 0.264 173 P C 0.723 178.101 177.300 0.129 0.000 1.183 173 P CA 0.973 64.148 63.100 0.124 0.000 0.763 173 P CB 0.237 31.982 31.700 0.074 0.000 0.807 174 G N 3.432 112.294 108.800 0.103 0.000 2.168 174 G HA2 -0.380 3.618 3.960 0.062 0.000 0.263 174 G HA3 -0.380 3.616 3.960 0.060 0.000 0.263 174 G C 0.059 175.008 174.900 0.081 0.000 0.977 174 G CA 0.878 46.023 45.100 0.076 0.000 0.659 174 G HN 0.577 8.926 8.290 0.099 0.000 0.533 175 Q N -2.185 117.701 119.800 0.143 0.000 2.245 175 Q HA 0.121 4.493 4.340 0.053 0.000 0.250 175 Q C -0.411 175.716 176.000 0.212 0.000 0.830 175 Q CA -0.141 55.751 55.803 0.148 0.000 0.950 175 Q CB 1.805 30.686 28.738 0.239 0.000 1.124 175 Q HN -0.557 7.775 8.270 0.181 0.046 0.502 176 I N 1.153 121.848 120.570 0.208 0.000 2.304 176 I HA 0.171 4.484 4.170 0.238 0.000 0.291 176 I C -0.377 175.819 176.117 0.133 0.000 1.018 176 I CA -2.335 59.080 61.300 0.192 0.000 1.260 176 I CB -1.269 36.830 38.000 0.166 0.000 1.390 176 I HN -0.279 8.045 8.210 0.190 0.000 0.475 177 T N 4.407 119.037 114.554 0.127 0.000 2.897 177 T HA 0.323 4.718 4.350 0.075 0.000 0.278 177 T C 0.935 175.691 174.700 0.093 0.000 0.981 177 T CA -1.693 60.461 62.100 0.091 0.000 0.973 177 T CB 1.774 70.687 68.868 0.076 0.000 1.092 177 T HN -0.207 8.125 8.240 0.154 0.000 0.543 178 S N -1.481 114.258 115.700 0.066 0.000 2.547 178 S HA -0.169 4.341 4.470 0.068 0.000 0.235 178 S C -0.078 174.565 174.600 0.072 0.000 0.980 178 S CA 2.638 60.874 58.200 0.059 0.000 0.941 178 S CB -0.506 62.709 63.200 0.026 0.000 0.763 178 S HN 0.384 8.726 8.310 0.053 0.000 0.532 179 N N 0.157 118.915 118.700 0.097 0.000 2.276 179 N HA 0.181 4.997 4.740 0.126 0.000 0.212 179 N C -1.674 173.963 175.510 0.210 0.000 1.127 179 N CA -0.224 52.916 53.050 0.151 0.000 0.834 179 N CB 1.002 39.596 38.487 0.178 0.000 1.014 179 N HN -0.695 7.668 8.380 0.093 0.074 0.491 180 M N -1.056 118.655 119.600 0.185 0.000 2.572 180 M HA 0.696 5.444 4.480 0.114 -0.200 0.299 180 M C -2.169 174.264 176.300 0.222 0.000 1.205 180 M CA -0.289 55.099 55.300 0.146 0.000 0.876 180 M CB 5.003 37.670 32.600 0.111 0.000 1.728 180 M HN -0.779 7.529 8.290 0.167 0.082 0.458 181 F N -4.401 115.595 119.950 0.075 0.000 2.626 181 F HA 0.627 5.182 4.527 0.047 0.000 0.311 181 F C -2.473 173.375 175.800 0.079 0.000 1.088 181 F CA -2.393 55.646 58.000 0.065 0.000 0.949 181 F CB 2.385 41.422 39.000 0.062 0.000 1.322 181 F HN 0.190 8.387 8.300 -0.172 0.000 0.461 182 c N -0.389 118.365 118.600 0.256 0.000 2.366 182 c HA 1.001 5.823 4.570 0.065 -0.213 0.345 182 c C -0.826 173.461 174.090 0.329 0.000 1.209 182 c CA -0.993 55.441 56.329 0.175 0.000 2.050 182 c CB 2.194 44.775 42.510 0.119 0.000 2.359 182 c HN 0.796 9.215 8.230 0.315 0.000 0.527 183 A N 2.870 125.866 122.820 0.294 0.000 2.530 183 A HA 0.580 5.082 4.320 0.094 -0.125 0.279 183 A C -2.517 175.123 177.584 0.094 0.000 1.109 183 A CA -0.259 51.869 52.037 0.151 0.000 0.763 183 A CB 2.572 21.589 19.000 0.029 0.000 1.257 183 A HN 0.361 8.717 8.150 0.344 0.000 0.424 184 Y N 2.650 122.984 120.300 0.057 0.000 2.385 184 Y HA 0.140 4.710 4.550 0.035 0.000 0.341 184 Y C 0.730 176.647 175.900 0.027 0.000 0.965 184 Y CA -0.676 57.446 58.100 0.037 0.000 1.180 184 Y CB 0.454 38.933 38.460 0.033 0.000 1.139 184 Y HN 0.218 8.595 8.280 0.161 0.000 0.502 185 L N 4.128 125.421 121.223 0.117 0.000 2.265 185 L HA -0.377 3.993 4.340 0.050 0.000 0.215 185 L C 1.088 178.000 176.870 0.070 0.000 1.117 185 L CA 2.470 57.350 54.840 0.067 0.000 0.782 185 L CB -0.428 41.650 42.059 0.032 0.000 0.914 185 L HN 0.479 8.763 8.230 0.090 0.000 0.441 186 E N -2.080 118.179 120.200 0.099 0.000 2.418 186 E HA -0.154 4.222 4.350 0.044 0.000 0.197 186 E C 0.758 177.390 176.600 0.052 0.000 1.026 186 E CA 0.256 56.694 56.400 0.063 0.000 0.862 186 E CB -0.516 29.218 29.700 0.058 0.000 0.799 186 E HN 0.028 8.436 8.360 0.139 0.035 0.518 187 G N 0.749 109.596 108.800 0.078 0.000 3.439 187 G HA2 -0.369 3.676 3.960 0.075 0.000 0.684 187 G HA3 -0.369 3.615 3.960 0.040 0.000 0.684 187 G C -1.058 173.865 174.900 0.037 0.000 1.005 187 G CA -0.129 45.008 45.100 0.060 0.000 0.837 187 G HN -0.573 7.722 8.290 0.115 0.064 0.470 188 K N 1.180 121.599 120.400 0.031 0.000 6.265 188 K HA -0.555 4.017 4.320 0.032 -0.233 0.828 188 K C -1.694 175.012 176.600 0.176 0.000 2.300 188 K CA 0.077 56.398 56.287 0.056 0.000 1.674 188 K CB 0.128 32.579 32.500 -0.082 0.000 2.471 188 K HN 0.153 8.445 8.250 0.070 0.000 0.229 189 D N 1.281 121.763 120.400 0.136 0.000 2.710 189 D HA 0.268 5.027 4.640 0.198 0.000 0.276 189 D C -1.754 174.618 176.300 0.120 0.000 1.267 189 D CA -0.642 53.449 54.000 0.151 0.000 0.772 189 D CB 3.883 44.753 40.800 0.117 0.000 1.299 189 D HN 0.056 8.485 8.370 0.098 0.000 0.421 190 S N -0.732 115.056 115.700 0.147 0.000 2.634 190 S HA 0.179 4.786 4.470 0.097 -0.079 0.261 190 S C -1.218 173.428 174.600 0.077 0.000 1.271 190 S CA -0.101 58.170 58.200 0.118 0.000 0.985 190 S CB 1.090 64.397 63.200 0.177 0.000 0.968 190 S HN 0.120 8.547 8.310 0.195 0.000 0.568 191 c N -1.886 116.763 118.600 0.083 0.000 3.293 191 c HA 0.078 4.692 4.570 0.073 0.000 0.362 191 c C -1.391 172.779 174.090 0.133 0.000 1.539 191 c CA -0.628 55.750 56.329 0.081 0.000 1.201 191 c CB 2.929 45.464 42.510 0.042 0.000 1.770 191 c HN 0.078 8.614 8.230 0.098 -0.247 0.440 192 Q N 1.903 121.794 119.800 0.152 0.000 2.283 192 Q HA -0.237 nan 4.340 nan 0.000 0.301 192 Q C 1.028 177.225 176.000 0.328 0.000 1.063 192 Q CA 1.918 57.859 55.803 0.230 0.000 0.952 192 Q CB 0.524 29.412 28.738 0.251 0.000 1.166 192 Q HN 0.798 9.141 8.270 0.121 0.000 0.381 193 G N 6.170 115.171 108.800 0.336 0.000 2.217 193 G HA2 -0.377 3.798 3.960 0.358 0.000 0.246 193 G HA3 -0.377 3.900 3.960 0.528 0.000 0.246 193 G C 0.363 175.509 174.900 0.410 0.000 0.990 193 G CA 0.938 46.286 45.100 0.413 0.000 0.627 193 G HN 0.753 9.220 8.290 0.294 0.000 0.522 194 D N 0.882 121.453 120.400 0.285 0.000 2.348 194 D HA 0.015 4.808 4.640 0.254 0.000 0.211 194 D C 0.226 176.637 176.300 0.186 0.000 0.998 194 D CA 1.239 55.374 54.000 0.225 0.000 0.873 194 D CB 0.321 41.216 40.800 0.159 0.000 0.925 194 D HN -0.047 8.389 8.370 0.257 0.088 0.524 195 S N -1.239 114.570 115.700 0.181 0.000 2.558 195 S HA -0.492 4.201 4.470 0.152 -0.132 0.291 195 S C 0.948 175.569 174.600 0.035 0.000 1.306 195 S CA 3.269 61.548 58.200 0.132 0.000 1.056 195 S CB 0.070 63.381 63.200 0.184 0.000 0.836 195 S HN -0.435 7.951 8.310 0.212 0.051 0.504 196 G N 4.039 112.846 108.800 0.012 0.000 2.253 196 G HA2 -0.451 3.574 3.960 -0.019 0.000 0.251 196 G HA3 -0.451 3.605 3.960 -0.043 -0.122 0.251 196 G C -0.182 174.758 174.900 0.068 0.000 0.998 196 G CA 0.286 45.384 45.100 -0.003 0.000 0.621 196 G HN 0.579 8.893 8.290 0.041 0.000 0.524 197 G N 0.803 109.668 108.800 0.108 0.000 2.588 197 G HA2 0.394 4.434 3.960 0.133 0.000 0.281 197 G HA3 0.394 4.433 3.960 0.131 0.000 0.281 197 G C -2.672 172.315 174.900 0.145 0.000 1.236 197 G CA -2.054 43.125 45.100 0.131 0.000 0.969 197 G HN -0.436 7.836 8.290 0.114 0.087 0.504 198 P HA 0.247 4.752 4.420 0.142 0.000 0.282 198 P C -1.610 175.757 177.300 0.112 0.000 1.249 198 P CA -0.805 62.392 63.100 0.163 0.000 0.806 198 P CB 1.618 33.498 31.700 0.299 0.000 0.984 199 V N 1.986 121.943 119.914 0.070 0.000 2.349 199 V HA 0.318 4.594 4.120 -0.017 -0.167 0.284 199 V C -1.399 174.704 176.094 0.016 0.000 1.014 199 V CA -1.303 60.998 62.300 0.002 0.000 0.826 199 V CB 0.969 32.742 31.823 -0.083 0.000 1.009 199 V HN 0.041 8.283 8.190 0.086 0.000 0.431 200 V N 7.400 127.318 119.914 0.006 0.000 2.495 200 V HA 0.581 4.853 4.120 -0.069 -0.193 0.298 200 V C -1.409 174.670 176.094 -0.025 0.000 1.031 200 V CA -1.965 60.310 62.300 -0.042 0.000 0.871 200 V CB 2.636 34.406 31.823 -0.088 0.000 0.988 200 V HN 0.343 8.549 8.190 0.027 0.000 0.432 201 c N 6.506 125.078 118.600 -0.047 0.000 2.397 201 c HA 0.560 5.112 4.570 -0.030 0.000 0.325 201 c C 0.688 174.752 174.090 -0.043 0.000 1.201 201 c CA -1.455 54.847 56.329 -0.044 0.000 1.377 201 c CB 2.149 44.617 42.510 -0.070 0.000 2.038 201 c HN 0.480 8.673 8.230 -0.060 0.000 0.457 202 S N 4.782 120.465 115.700 -0.027 0.000 3.581 202 S HA -0.459 4.003 4.470 -0.014 0.000 0.354 202 S C -0.278 174.305 174.600 -0.029 0.000 1.059 202 S CA 1.433 59.619 58.200 -0.024 0.000 1.060 202 S CB -0.638 62.544 63.200 -0.030 0.000 0.908 202 S HN 0.882 9.182 8.310 -0.018 0.000 0.475 203 G N -4.710 104.069 108.800 -0.034 0.000 2.148 203 G HA2 -0.463 3.466 3.960 -0.052 0.000 0.254 203 G HA3 -0.463 3.477 3.960 -0.033 0.000 0.254 203 G C -1.039 173.808 174.900 -0.087 0.000 0.981 203 G CA 0.300 45.369 45.100 -0.050 0.000 0.670 203 G HN 0.157 8.405 8.290 -0.028 0.026 0.528 210 Q N 1.025 120.846 119.800 0.036 0.000 2.392 210 Q HA 0.239 4.619 4.340 0.067 0.000 0.219 210 Q C -0.322 175.844 176.000 0.277 0.000 0.895 210 Q CA 0.349 56.199 55.803 0.079 0.000 0.929 210 Q CB 2.607 31.317 28.738 -0.047 0.000 1.077 210 Q HN 0.332 8.613 8.270 0.019 0.000 0.532 211 G N -2.996 105.976 108.800 0.286 0.000 2.672 211 G HA2 0.631 5.092 3.960 0.421 0.000 0.292 211 G HA3 0.631 4.815 3.960 0.374 0.000 0.292 211 G C -3.208 171.808 174.900 0.193 0.000 1.375 211 G CA -0.731 44.573 45.100 0.340 0.000 0.890 211 G HN -0.453 7.947 8.290 0.183 0.000 0.476 212 I N -0.578 120.105 120.570 0.188 0.000 2.498 212 I HA 0.575 5.049 4.170 0.164 -0.205 0.290 212 I C -0.099 176.154 176.117 0.227 0.000 1.032 212 I CA -1.571 59.829 61.300 0.168 0.000 1.073 212 I CB 4.213 42.273 38.000 0.101 0.000 1.251 212 I HN -0.390 7.926 8.210 0.178 0.000 0.426 213 V N 7.282 127.348 119.914 0.254 0.000 2.509 213 V HA -0.295 3.925 4.120 0.167 0.000 0.297 213 V C -1.042 175.092 176.094 0.066 0.000 1.014 213 V CA 2.507 64.914 62.300 0.179 0.000 1.127 213 V CB -0.552 31.387 31.823 0.194 0.000 0.925 213 V HN 0.271 8.596 8.190 0.225 0.000 0.480 214 S N 8.359 124.005 115.700 -0.090 0.000 3.249 214 S HA 0.291 4.951 4.470 0.315 0.000 0.237 214 S C -1.367 173.357 174.600 0.207 0.000 1.007 214 S CA 0.437 58.720 58.200 0.138 0.000 0.811 214 S CB 2.858 66.133 63.200 0.125 0.000 0.832 214 S HN -0.057 8.027 8.310 -0.377 0.000 0.573 215 W N -3.702 117.448 121.300 -0.250 0.000 2.937 215 W HA 0.243 4.801 4.660 -0.170 0.000 0.360 215 W C -3.011 173.343 176.519 -0.274 0.000 1.215 215 W CA -0.810 56.396 57.345 -0.231 0.000 1.183 215 W CB 1.918 31.233 29.460 -0.240 0.000 1.458 215 W HN -0.035 7.870 8.180 -0.458 0.000 0.574 216 G N -3.329 105.521 108.800 0.084 0.000 2.466 216 G HA2 0.044 3.781 3.960 -0.370 0.000 0.291 216 G HA3 0.044 3.946 3.960 -0.095 0.000 0.291 216 G C -2.062 172.994 174.900 0.261 0.000 1.460 216 G CA 0.121 45.195 45.100 -0.042 0.000 0.791 216 G HN -0.086 8.391 8.290 0.311 0.000 0.505 220 c N 0.851 119.489 118.600 0.063 0.000 3.493 220 c HA 0.249 nan 4.570 nan 0.000 0.228 220 c C -1.469 172.652 174.090 0.050 0.000 1.227 220 c CA -1.033 55.331 56.329 0.057 0.000 1.291 220 c CB -0.950 41.590 42.510 0.051 0.000 1.820 220 c HN 0.229 8.493 8.230 0.056 0.000 0.547 221 Q N -0.457 119.372 119.800 0.048 0.000 2.896 221 Q HA 0.103 4.460 4.340 0.028 0.000 0.241 221 Q C -1.192 174.822 176.000 0.024 0.000 0.999 221 Q CA -0.324 55.499 55.803 0.033 0.000 0.912 221 Q CB 2.458 31.215 28.738 0.033 0.000 2.012 221 Q HN 0.312 8.616 8.270 0.056 0.000 0.489 222 K N 4.260 124.668 120.400 0.014 0.000 2.489 222 K HA -0.324 4.145 4.320 0.019 -0.138 0.278 222 K C 0.385 176.972 176.600 -0.021 0.000 1.000 222 K CA 1.179 57.469 56.287 0.006 0.000 1.012 222 K CB -0.079 32.423 32.500 0.004 0.000 0.903 222 K HN 0.320 8.578 8.250 0.013 0.000 0.485 223 N N 2.262 120.946 118.700 -0.027 0.000 2.828 223 N HA -0.471 4.233 4.740 -0.060 0.000 0.248 223 N C -1.657 173.753 175.510 -0.166 0.000 1.044 223 N CA 1.674 54.678 53.050 -0.076 0.000 0.851 223 N CB -0.332 38.110 38.487 -0.076 0.000 1.136 223 N HN 0.637 8.909 8.380 -0.005 0.106 0.572 224 K N -2.612 117.718 120.400 -0.117 0.000 2.920 224 K HA 0.560 4.619 4.320 -0.436 0.000 0.175 224 K C -2.541 174.086 176.600 0.046 0.000 1.099 224 K CA -3.381 52.813 56.287 -0.155 0.000 0.939 224 K CB 0.118 32.582 32.500 -0.061 0.000 1.148 224 K HN -0.705 7.460 8.250 -0.049 0.055 0.613 225 P HA -0.000 4.478 4.420 0.097 0.000 0.275 225 P C -0.323 177.022 177.300 0.075 0.000 1.266 225 P CA -0.577 62.585 63.100 0.104 0.000 0.793 225 P CB 1.166 32.920 31.700 0.091 0.000 1.074 226 G N -2.366 106.446 108.800 0.020 0.000 2.491 226 G HA2 0.251 4.009 3.960 -0.337 0.000 0.242 226 G HA3 0.251 4.157 3.960 -0.204 -0.068 0.242 226 G C -1.511 173.062 174.900 -0.544 0.000 1.266 226 G CA -0.444 44.501 45.100 -0.260 0.000 0.844 226 G HN -0.287 8.066 8.290 0.105 0.000 0.571 227 V N 2.587 121.849 119.914 -1.086 0.000 2.459 227 V HA 0.512 4.317 4.120 -0.797 -0.163 0.295 227 V C -1.111 174.221 176.094 -1.269 0.000 1.029 227 V CA -1.181 60.411 62.300 -1.180 0.000 0.874 227 V CB 2.121 32.812 31.823 -1.885 0.000 0.985 227 V HN 0.223 7.750 8.190 -1.104 0.000 0.438 228 Y N 5.033 124.933 120.300 -0.667 0.000 2.477 228 Y HA 0.567 5.033 4.550 -0.388 -0.149 0.347 228 Y C 0.070 175.689 175.900 -0.468 0.000 0.981 228 Y CA -2.078 55.642 58.100 -0.633 0.000 1.033 228 Y CB 4.193 41.996 38.460 -1.095 0.000 1.245 228 Y HN 0.819 8.700 8.280 -0.665 0.000 0.455 229 T N 5.353 119.883 114.554 -0.040 0.000 2.870 229 T HA -0.029 4.533 4.350 0.113 -0.144 0.300 229 T C -0.718 174.130 174.700 0.245 0.000 0.989 229 T CA 1.458 63.615 62.100 0.094 0.000 1.139 229 T CB 0.610 69.515 68.868 0.061 0.000 0.920 229 T HN 0.289 8.528 8.240 -0.002 0.000 0.537 230 K N 8.047 128.681 120.400 0.391 0.000 2.183 230 K HA 0.081 4.821 4.320 0.700 0.000 0.272 230 K C 0.853 177.716 176.600 0.439 0.000 1.113 230 K CA -0.680 55.910 56.287 0.504 0.000 0.949 230 K CB -0.113 32.631 32.500 0.406 0.000 1.365 230 K HN 0.053 8.522 8.250 0.365 0.000 0.420 231 V N 5.611 125.763 119.914 0.396 0.000 2.392 231 V HA -0.465 3.954 4.120 0.498 0.000 0.249 231 V C 1.561 177.828 176.094 0.288 0.000 1.059 231 V CA 3.504 66.027 62.300 0.371 0.000 1.051 231 V CB -0.798 31.170 31.823 0.242 0.000 0.658 231 V HN 0.258 8.691 8.190 0.406 0.000 0.455 232 c N -3.013 115.684 118.600 0.161 0.000 2.410 232 c HA -0.262 4.355 4.570 0.077 0.000 0.281 232 c C 1.961 176.063 174.090 0.020 0.000 1.318 232 c CA 1.811 58.183 56.329 0.072 0.000 1.776 232 c CB -2.005 40.515 42.510 0.017 0.000 1.942 232 c HN 0.531 8.834 8.230 0.157 0.020 0.508 233 N N 1.169 119.832 118.700 -0.062 0.000 2.512 233 N HA -0.154 4.466 4.740 -0.199 0.000 0.183 233 N C 0.595 175.845 175.510 -0.434 0.000 1.073 233 N CA 1.648 54.511 53.050 -0.312 0.000 0.911 233 N CB -0.376 37.791 38.487 -0.534 0.000 0.964 233 N HN -0.374 7.976 8.380 0.006 0.034 0.447 234 Y N -4.784 115.594 120.300 0.130 0.000 2.481 234 Y HA 0.147 4.851 4.550 0.257 0.000 0.247 234 Y C 0.119 176.172 175.900 0.255 0.000 1.151 234 Y CA -0.401 57.842 58.100 0.238 0.000 1.238 234 Y CB 0.266 38.897 38.460 0.286 0.000 1.179 234 Y HN -0.309 7.855 8.280 0.118 0.187 0.524 235 V N 1.316 121.365 119.914 0.225 0.000 2.332 235 V HA -0.654 3.559 4.120 0.155 0.000 0.248 235 V C 1.518 177.682 176.094 0.117 0.000 1.055 235 V CA 5.255 67.643 62.300 0.146 0.000 1.038 235 V CB -0.411 31.458 31.823 0.077 0.000 0.651 235 V HN -0.781 7.504 8.190 0.158 0.000 0.450 236 S N -0.477 115.296 115.700 0.122 0.000 2.368 236 S HA -0.255 nan 4.470 nan 0.000 0.225 236 S C 1.658 176.340 174.600 0.137 0.000 1.030 236 S CA 3.723 61.981 58.200 0.097 0.000 0.999 236 S CB -0.731 62.522 63.200 0.088 0.000 0.844 236 S HN 0.234 8.615 8.310 0.118 0.000 0.459 237 W N 2.939 124.275 121.300 0.061 0.000 2.358 237 W HA -0.274 4.401 4.660 0.025 0.000 0.303 237 W C 1.081 177.604 176.519 0.007 0.000 1.208 237 W CA 2.873 60.255 57.345 0.063 0.000 1.274 237 W CB -0.225 29.346 29.460 0.184 0.000 1.138 237 W HN -0.388 8.045 8.180 0.422 0.000 0.515 238 I N -0.391 120.132 120.570 -0.078 0.000 2.127 238 I HA -0.707 2.980 4.170 -0.805 0.000 0.241 238 I C 1.838 177.697 176.117 -0.430 0.000 1.075 238 I CA 4.719 65.777 61.300 -0.404 0.000 1.334 238 I CB -0.326 37.609 38.000 -0.109 0.000 1.040 238 I HN 0.160 8.518 8.210 0.246 0.000 0.405 239 K N -1.161 119.103 120.400 -0.225 0.000 2.057 239 K HA -0.404 3.767 4.320 -0.248 0.000 0.207 239 K C 2.808 179.260 176.600 -0.246 0.000 1.049 239 K CA 3.727 59.887 56.287 -0.213 0.000 0.931 239 K CB -0.318 32.117 32.500 -0.107 0.000 0.714 239 K HN -0.262 7.913 8.250 -0.125 0.000 0.440 240 Q N -1.995 117.678 119.800 -0.212 0.000 2.119 240 Q HA -0.278 3.974 4.340 -0.148 0.000 0.201 240 Q C 2.511 178.344 176.000 -0.277 0.000 0.972 240 Q CA 3.146 58.840 55.803 -0.181 0.000 0.847 240 Q CB 0.135 28.813 28.738 -0.100 0.000 0.903 240 Q HN -0.251 7.912 8.270 -0.178 0.000 0.433 241 T N 2.577 116.847 114.554 -0.473 0.000 2.708 241 T HA -0.323 3.797 4.350 -0.383 0.000 0.266 241 T C 2.470 176.827 174.700 -0.572 0.000 1.037 241 T CA 4.568 66.334 62.100 -0.557 0.000 1.146 241 T CB -0.090 68.212 68.868 -0.944 0.000 0.865 241 T HN -0.303 7.607 8.240 -0.551 0.000 0.435 242 I N 1.458 121.567 120.570 -0.769 0.000 2.226 242 I HA -0.436 2.990 4.170 -1.241 0.000 0.245 242 I C 1.779 177.695 176.117 -0.335 0.000 1.100 242 I CA 3.622 64.402 61.300 -0.866 0.000 1.374 242 I CB -0.235 37.184 38.000 -0.968 0.000 1.057 242 I HN -0.175 7.577 8.210 -0.762 0.000 0.413 243 A N -1.916 120.756 122.820 -0.247 0.000 2.125 243 A HA -0.210 4.057 4.320 -0.089 0.000 0.219 243 A C 0.291 177.837 177.584 -0.062 0.000 1.156 243 A CA 2.434 54.401 52.037 -0.118 0.000 0.671 243 A CB -0.323 18.615 19.000 -0.104 0.000 0.794 243 A HN -0.209 7.752 8.150 -0.291 0.014 0.459 244 S N -3.951 111.705 115.700 -0.073 0.000 2.629 244 S HA 0.200 4.667 4.470 -0.005 0.000 0.236 244 S C -0.683 173.935 174.600 0.029 0.000 1.010 244 S CA -0.187 58.001 58.200 -0.021 0.000 0.981 244 S CB 0.441 63.616 63.200 -0.041 0.000 0.919 244 S HN -0.177 8.001 8.310 -0.127 0.055 0.514 245 N N 0.000 118.751 118.700 0.084 0.000 1.763 245 N HA 0.000 4.832 4.740 0.153 0.000 0.220 245 N CA 0.000 53.182 53.050 0.220 0.000 0.885 245 N CB 0.000 38.679 38.487 0.320 0.000 1.341 245 N HN 0.000 8.414 8.380 0.056 0.000 0.667