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 1onb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSVTVPHPNI EEVALSTTGE IPFYGKAIPL EVIKGGRHLI FCHSKKKCDE DATA SEQUENCE LAAKLVALGI NAVAYYRGLD VSVIPTNGDV VVVATDALMT GFTGDFDSVI DATA SEQUENCE DCNTSDGKPQ DAVSRTQRRG RTGRGKPGIY RFVAPGER 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 3.945 3.960 -0.025 0.000 0.244 1 G C 0.000 174.885 174.900 -0.025 0.000 0.946 1 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 2 S N 2.547 118.230 115.700 -0.028 0.000 2.525 2 S HA 0.275 4.730 4.470 -0.025 0.000 0.278 2 S C -0.755 173.826 174.600 -0.032 0.000 1.234 2 S CA -0.241 57.942 58.200 -0.028 0.000 1.058 2 S CB 1.136 64.317 63.200 -0.030 0.000 0.983 2 S HN -0.092 8.200 8.310 -0.030 0.000 0.495 3 V N 6.014 125.910 119.914 -0.030 0.000 2.293 3 V HA 0.147 4.243 4.120 -0.040 0.000 0.275 3 V C -0.880 175.193 176.094 -0.035 0.000 1.021 3 V CA -1.091 61.188 62.300 -0.035 0.000 0.815 3 V CB 0.894 32.697 31.823 -0.032 0.000 1.025 3 V HN 0.118 8.293 8.190 -0.026 0.000 0.448 4 T N 5.710 120.241 114.554 -0.040 0.000 2.919 4 T HA 0.018 4.358 4.350 -0.017 0.000 0.302 4 T C -0.043 174.631 174.700 -0.045 0.000 1.031 4 T CA -0.439 61.644 62.100 -0.029 0.000 1.127 4 T CB 0.861 69.716 68.868 -0.023 0.000 0.952 4 T HN -0.083 8.130 8.240 -0.045 0.000 0.540 5 V N 2.767 122.671 119.914 -0.018 0.000 2.843 5 V HA 0.090 4.178 4.120 -0.055 0.000 0.305 5 V C -0.892 175.113 176.094 -0.149 0.000 1.065 5 V CA -2.440 59.837 62.300 -0.038 0.000 1.116 5 V CB 1.360 33.193 31.823 0.017 0.000 0.968 5 V HN -0.054 8.141 8.190 0.009 0.000 0.487 6 P HA 0.169 4.140 4.420 -0.747 0.000 0.293 6 P C -1.793 175.223 177.300 -0.473 0.000 1.298 6 P CA -0.017 62.794 63.100 -0.481 0.000 0.757 6 P CB 0.997 32.559 31.700 -0.230 0.000 1.262 7 H N -8.421 110.650 119.070 0.002 0.000 5.921 7 H HA 0.256 4.821 4.556 0.015 0.000 0.862 7 H C -0.963 174.380 175.328 0.025 0.000 1.975 7 H CA -1.522 54.534 56.048 0.014 0.000 1.466 7 H CB -1.141 28.629 29.762 0.014 0.000 4.359 7 H HN 0.002 8.038 8.280 -0.406 0.000 0.677 8 P HA -0.061 4.423 4.420 0.108 0.000 0.226 8 P C 0.192 177.558 177.300 0.111 0.000 1.153 8 P CA 0.959 64.118 63.100 0.099 0.000 0.777 8 P CB 0.008 31.738 31.700 0.049 0.000 0.794 9 N N -2.178 116.591 118.700 0.114 0.000 2.348 9 N HA -0.208 4.576 4.740 0.073 0.000 0.185 9 N C -1.061 174.510 175.510 0.101 0.000 1.019 9 N CA 0.873 53.978 53.050 0.092 0.000 0.880 9 N CB 0.264 38.801 38.487 0.085 0.000 0.965 9 N HN -0.069 8.339 8.380 0.125 0.047 0.437 10 I N -1.768 118.880 120.570 0.130 0.000 2.377 10 I HA 0.190 4.619 4.170 0.118 -0.189 0.293 10 I C -1.313 174.894 176.117 0.150 0.000 0.987 10 I CA -0.701 60.678 61.300 0.131 0.000 1.185 10 I CB 1.616 39.682 38.000 0.110 0.000 1.341 10 I HN -0.747 7.525 8.210 0.165 0.037 0.455 11 E N 8.214 128.495 120.200 0.135 0.000 2.229 11 E HA 0.119 4.542 4.350 0.120 0.000 0.283 11 E C -1.284 175.413 176.600 0.162 0.000 1.030 11 E CA -1.136 55.340 56.400 0.126 0.000 0.836 11 E CB 1.932 31.686 29.700 0.091 0.000 1.068 11 E HN 1.066 9.381 8.360 0.124 0.120 0.401 12 E N 4.681 124.987 120.200 0.177 0.000 2.283 12 E HA 0.262 4.922 4.350 0.309 -0.125 0.278 12 E C -0.684 175.992 176.600 0.127 0.000 1.027 12 E CA 0.151 56.696 56.400 0.242 0.000 0.843 12 E CB 1.433 31.316 29.700 0.304 0.000 1.062 12 E HN 0.315 8.769 8.360 0.158 0.000 0.401 13 V N 2.665 122.560 119.914 -0.032 0.000 3.040 13 V HA 0.247 4.296 4.120 -0.118 0.000 0.312 13 V C -1.982 173.617 176.094 -0.824 0.000 1.115 13 V CA -1.708 60.445 62.300 -0.245 0.000 0.998 13 V CB 4.417 36.142 31.823 -0.163 0.000 1.042 13 V HN 1.062 9.168 8.190 0.016 0.094 0.433 14 A N 3.304 125.795 122.820 -0.550 0.000 2.256 14 A HA 0.295 3.741 4.320 -1.458 0.000 0.317 14 A C -1.311 176.100 177.584 -0.288 0.000 1.318 14 A CA -1.458 50.216 52.037 -0.605 0.000 0.894 14 A CB 0.482 19.444 19.000 -0.065 0.000 1.165 14 A HN 0.110 8.101 8.150 -0.265 0.000 0.525 15 L N 5.580 126.650 121.223 -0.255 0.000 2.543 15 L HA -0.166 4.109 4.340 -0.109 0.000 0.285 15 L C -0.713 176.160 176.870 0.004 0.000 1.236 15 L CA 1.427 56.223 54.840 -0.073 0.000 0.871 15 L CB 0.828 42.912 42.059 0.042 0.000 1.121 15 L HN 0.354 8.245 8.230 -0.390 0.105 0.501 16 S N 3.773 119.473 115.700 -0.000 0.000 2.697 16 S HA 0.246 4.744 4.470 0.047 0.000 0.289 16 S C -0.717 173.898 174.600 0.026 0.000 1.149 16 S CA -1.590 56.624 58.200 0.023 0.000 0.850 16 S CB 2.339 65.541 63.200 0.004 0.000 1.151 16 S HN -0.072 8.223 8.310 -0.026 0.000 0.491 17 T N -0.696 113.876 114.554 0.031 0.000 4.280 17 T HA -0.093 4.365 4.350 0.036 -0.087 0.245 17 T C -0.903 173.803 174.700 0.009 0.000 1.100 17 T CA 0.443 62.559 62.100 0.027 0.000 1.137 17 T CB -1.171 67.715 68.868 0.029 0.000 1.296 17 T HN 0.167 8.427 8.240 0.033 0.000 0.998 18 T N 6.509 121.061 114.554 -0.003 0.000 3.186 18 T HA 0.122 4.465 4.350 -0.011 0.000 0.320 18 T C -2.268 172.413 174.700 -0.031 0.000 0.955 18 T CA 0.262 62.352 62.100 -0.016 0.000 1.030 18 T CB 2.283 71.138 68.868 -0.022 0.000 1.013 18 T HN 0.254 8.448 8.240 -0.003 0.044 0.454 19 G N 3.161 111.944 108.800 -0.028 0.000 2.362 19 G HA2 -0.095 3.837 3.960 -0.046 0.000 0.288 19 G HA3 -0.095 3.966 3.960 -0.056 -0.135 0.288 19 G C -2.098 172.783 174.900 -0.032 0.000 1.305 19 G CA 0.296 45.371 45.100 -0.042 0.000 0.910 19 G HN -0.678 7.600 8.290 -0.019 0.000 0.518 20 E N -0.484 119.693 120.200 -0.040 0.000 2.413 20 E HA 0.198 4.536 4.350 -0.020 0.000 0.203 20 E C 0.280 176.863 176.600 -0.028 0.000 0.957 20 E CA -0.853 55.530 56.400 -0.029 0.000 0.950 20 E CB 1.506 31.188 29.700 -0.031 0.000 0.957 20 E HN 0.265 8.593 8.360 -0.053 0.000 0.497 21 I N 2.749 123.293 120.570 -0.043 0.000 2.287 21 I HA 0.372 4.529 4.170 -0.021 0.000 0.290 21 I C -3.050 173.066 176.117 -0.002 0.000 1.069 21 I CA -3.613 57.665 61.300 -0.035 0.000 1.237 21 I CB 1.670 39.623 38.000 -0.077 0.000 1.418 21 I HN -0.903 7.270 8.210 -0.061 0.000 0.481 22 P HA -0.007 4.446 4.420 0.055 0.000 0.268 22 P C -1.837 175.540 177.300 0.128 0.000 1.204 22 P CA 0.224 63.356 63.100 0.053 0.000 0.768 22 P CB 0.439 32.153 31.700 0.022 0.000 0.842 23 F N 1.764 121.637 119.950 -0.129 0.000 2.953 23 F HA 0.180 4.465 4.527 -0.403 0.000 0.360 23 F C -1.074 174.614 175.800 -0.188 0.000 1.249 23 F CA -2.685 55.160 58.000 -0.258 0.000 1.063 23 F CB 3.772 42.667 39.000 -0.175 0.000 1.500 23 F HN 0.477 8.787 8.300 0.167 0.090 0.517 24 Y N 0.963 121.030 120.300 -0.389 0.000 2.601 24 Y HA -0.180 4.267 4.550 -0.172 0.000 0.349 24 Y C 0.834 176.738 175.900 0.007 0.000 1.274 24 Y CA 0.772 58.757 58.100 -0.192 0.000 1.863 24 Y CB -2.294 36.019 38.460 -0.244 0.000 1.629 24 Y HN 0.306 7.483 8.280 -1.840 0.000 0.439 25 G N -0.201 108.679 108.800 0.134 0.000 2.196 25 G HA2 -0.461 3.551 3.960 0.086 0.000 0.268 25 G HA3 -0.461 3.571 3.960 0.119 0.000 0.268 25 G C -1.398 173.580 174.900 0.129 0.000 0.975 25 G CA 0.425 45.594 45.100 0.116 0.000 0.648 25 G HN 0.020 8.345 8.290 0.085 0.016 0.538 26 K N -1.759 118.744 120.400 0.171 0.000 2.443 26 K HA 0.206 4.597 4.320 0.117 0.000 0.251 26 K C -2.754 173.933 176.600 0.146 0.000 0.972 26 K CA -1.999 54.386 56.287 0.164 0.000 0.833 26 K CB 2.382 35.020 32.500 0.230 0.000 1.317 26 K HN -0.656 7.501 8.250 0.192 0.208 0.441 27 A N 1.498 124.364 122.820 0.077 0.000 2.277 27 A HA 0.448 4.909 4.320 0.056 -0.107 0.318 27 A C -0.836 176.735 177.584 -0.021 0.000 1.339 27 A CA -1.522 50.536 52.037 0.036 0.000 0.875 27 A CB 1.145 20.155 19.000 0.017 0.000 1.158 27 A HN 0.327 8.394 8.150 0.060 0.119 0.514 28 I N 4.664 125.190 120.570 -0.074 0.000 2.578 28 I HA 0.009 4.079 4.170 -0.168 0.000 0.286 28 I C -1.994 174.041 176.117 -0.136 0.000 1.126 28 I CA -1.525 59.672 61.300 -0.171 0.000 1.380 28 I CB 0.753 38.552 38.000 -0.335 0.000 1.408 28 I HN -0.030 8.151 8.210 -0.049 0.000 0.532 29 P HA 0.066 4.427 4.420 -0.082 0.010 0.276 29 P C 0.467 177.686 177.300 -0.134 0.000 1.243 29 P CA -0.393 62.645 63.100 -0.104 0.000 0.768 29 P CB 0.501 32.148 31.700 -0.088 0.000 0.856 30 L N 4.294 125.448 121.223 -0.115 0.000 2.349 30 L HA -0.442 3.804 4.340 -0.158 0.000 0.220 30 L C 1.675 178.456 176.870 -0.150 0.000 1.130 30 L CA 2.963 57.725 54.840 -0.131 0.000 0.791 30 L CB -0.620 41.387 42.059 -0.087 0.000 0.918 30 L HN 0.523 8.699 8.230 -0.091 0.000 0.444 31 E N -1.728 118.397 120.200 -0.125 0.000 2.331 31 E HA -0.252 4.043 4.350 -0.091 0.000 0.199 31 E C 1.023 177.507 176.600 -0.192 0.000 1.008 31 E CA 2.383 58.712 56.400 -0.118 0.000 0.843 31 E CB -0.739 28.912 29.700 -0.082 0.000 0.761 31 E HN 0.282 8.527 8.360 -0.106 0.052 0.507 32 V N -6.932 112.823 119.914 -0.265 0.000 2.992 32 V HA -0.003 3.931 4.120 -0.310 0.000 0.250 32 V C 0.620 176.214 176.094 -0.833 0.000 1.090 32 V CA 1.748 63.815 62.300 -0.388 0.000 1.101 32 V CB 0.748 32.398 31.823 -0.288 0.000 0.743 32 V HN -0.199 7.687 8.190 -0.230 0.166 0.468 33 I N -8.377 111.790 120.570 -0.671 0.000 4.323 33 I HA 0.420 3.795 4.170 -1.325 0.000 0.328 33 I C -0.662 175.296 176.117 -0.264 0.000 1.310 33 I CA -0.700 60.180 61.300 -0.700 0.000 1.186 33 I CB 1.664 39.477 38.000 -0.312 0.000 1.130 33 I HN -0.752 7.097 8.210 -0.414 0.112 0.411 34 K N 1.664 121.948 120.400 -0.194 0.000 2.110 34 K HA 0.163 4.505 4.320 0.037 0.000 0.263 34 K C 0.317 176.945 176.600 0.047 0.000 0.975 34 K CA -0.429 55.845 56.287 -0.021 0.000 0.895 34 K CB 1.268 33.739 32.500 -0.047 0.000 1.060 34 K HN 0.154 8.133 8.250 -0.257 0.117 0.448 35 G N 2.549 111.402 108.800 0.088 0.000 2.201 35 G HA2 -0.224 3.768 3.960 0.052 0.000 0.212 35 G HA3 -0.224 3.788 3.960 0.086 0.000 0.212 35 G C -1.197 173.775 174.900 0.121 0.000 0.994 35 G CA -0.221 44.933 45.100 0.090 0.000 0.644 35 G HN 0.390 8.725 8.290 0.075 0.000 0.508 36 G N -0.146 108.758 108.800 0.173 0.000 2.539 36 G HA2 0.065 4.202 3.960 0.022 0.000 0.138 36 G HA3 0.065 4.022 3.960 -0.005 0.000 0.138 36 G C -2.321 172.572 174.900 -0.010 0.000 1.148 36 G CA 0.290 45.418 45.100 0.047 0.000 1.057 36 G HN -0.715 7.657 8.290 0.238 0.060 0.511 37 R N 1.310 121.665 120.500 -0.243 0.000 2.494 37 R HA 0.661 5.270 4.340 0.053 -0.237 0.305 37 R C -1.212 174.865 176.300 -0.372 0.000 0.959 37 R CA -1.090 54.944 56.100 -0.110 0.000 0.864 37 R CB 3.003 33.301 30.300 -0.004 0.000 1.159 37 R HN 0.002 8.076 8.270 -0.328 0.000 0.446 38 H N 1.168 120.333 119.070 0.157 0.000 2.895 38 H HA 0.442 5.016 4.556 0.031 0.000 0.373 38 H C -2.018 173.014 175.328 -0.492 0.000 1.174 38 H CA -0.581 55.422 56.048 -0.075 0.000 1.144 38 H CB 4.449 34.146 29.762 -0.109 0.000 1.793 38 H HN -0.016 8.362 8.280 0.163 0.000 0.551 39 L N 2.391 123.164 121.223 -0.749 0.000 2.294 39 L HA 0.691 4.735 4.340 -0.840 -0.209 0.283 39 L C -1.965 174.509 176.870 -0.660 0.000 1.015 39 L CA -1.117 53.140 54.840 -0.972 0.000 0.831 39 L CB 2.143 43.284 42.059 -1.530 0.000 1.217 39 L HN -0.100 7.786 8.230 -0.573 0.000 0.420 40 I N 6.538 126.818 120.570 -0.483 0.000 2.331 40 I HA 0.224 4.376 4.170 -0.296 -0.159 0.292 40 I C -1.421 174.539 176.117 -0.262 0.000 0.998 40 I CA -0.798 60.313 61.300 -0.315 0.000 1.267 40 I CB 1.076 38.952 38.000 -0.208 0.000 1.386 40 I HN 1.130 8.960 8.210 -0.413 0.132 0.476 41 F N 6.601 126.556 119.950 0.008 0.000 2.405 41 F HA 0.540 5.386 4.527 0.067 -0.279 0.355 41 F C 0.065 175.998 175.800 0.221 0.000 1.121 41 F CA -1.094 56.962 58.000 0.094 0.000 1.112 41 F CB 1.219 40.273 39.000 0.090 0.000 1.126 41 F HN 0.566 8.811 8.300 0.092 0.110 0.481 42 C N 3.790 123.340 119.300 0.417 0.000 2.595 42 C HA 0.165 4.893 4.460 0.447 0.000 0.338 42 C C -1.020 174.100 174.990 0.217 0.000 1.219 42 C CA -1.235 57.978 59.018 0.324 0.000 1.811 42 C CB 4.241 32.116 27.740 0.226 0.000 2.313 42 C HN 0.052 8.411 8.230 0.393 0.106 0.499 43 H N -1.263 117.908 119.070 0.168 0.000 2.652 43 H HA 0.329 4.929 4.556 0.074 0.000 0.274 43 H C -0.630 174.728 175.328 0.049 0.000 1.021 43 H CA -1.113 54.968 56.048 0.054 0.000 1.187 43 H CB 0.618 30.332 29.762 -0.081 0.000 1.505 43 H HN 0.314 8.381 8.280 -0.356 0.000 0.530 44 S N -1.364 114.183 115.700 -0.255 0.000 2.538 44 S HA 0.309 4.785 4.470 0.009 0.000 0.288 44 S C -0.268 174.273 174.600 -0.098 0.000 1.108 44 S CA -1.632 56.504 58.200 -0.107 0.000 0.971 44 S CB 3.005 66.106 63.200 -0.164 0.000 1.041 44 S HN -0.548 7.498 8.310 -0.353 0.052 0.483 45 K N 4.426 124.739 120.400 -0.145 0.000 2.103 45 K HA -0.328 3.782 4.320 -0.351 0.000 0.204 45 K C 1.583 177.998 176.600 -0.307 0.000 1.052 45 K CA 3.203 59.265 56.287 -0.375 0.000 0.945 45 K CB -0.031 32.132 32.500 -0.561 0.000 0.722 45 K HN 0.661 8.843 8.250 -0.113 0.000 0.443 46 K N -3.085 117.203 120.400 -0.187 0.000 2.103 46 K HA -0.303 3.944 4.320 -0.121 0.000 0.207 46 K C 2.503 179.067 176.600 -0.061 0.000 1.048 46 K CA 3.581 59.802 56.287 -0.110 0.000 0.930 46 K CB -0.413 32.047 32.500 -0.067 0.000 0.716 46 K HN -0.082 8.074 8.250 -0.156 0.000 0.444 47 K N -1.158 119.208 120.400 -0.057 0.000 2.155 47 K HA -0.106 4.195 4.320 -0.031 0.000 0.203 47 K C 1.625 178.236 176.600 0.019 0.000 1.052 47 K CA 2.788 59.055 56.287 -0.033 0.000 0.948 47 K CB -0.982 31.475 32.500 -0.071 0.000 0.728 47 K HN -0.180 8.010 8.250 -0.077 0.014 0.448 48 C N -1.160 118.167 119.300 0.046 0.000 2.422 48 C HA -0.271 4.273 4.460 0.141 0.000 0.279 48 C C 1.762 176.846 174.990 0.157 0.000 1.305 48 C CA 3.812 62.919 59.018 0.148 0.000 1.757 48 C CB -1.609 26.305 27.740 0.289 0.000 1.962 48 C HN -0.364 7.771 8.230 -0.002 0.094 0.499 49 D N 0.259 120.733 120.400 0.123 0.000 2.097 49 D HA -0.173 4.565 4.640 0.162 0.000 0.197 49 D C 2.329 178.665 176.300 0.060 0.000 0.984 49 D CA 3.376 57.444 54.000 0.113 0.000 0.826 49 D CB -0.409 40.433 40.800 0.070 0.000 0.973 49 D HN -0.495 7.892 8.370 0.056 0.016 0.460 50 E N 0.198 120.419 120.200 0.035 0.000 2.072 50 E HA -0.247 4.114 4.350 0.018 0.000 0.190 50 E C 2.732 179.346 176.600 0.023 0.000 0.982 50 E CA 2.622 59.034 56.400 0.020 0.000 0.803 50 E CB 0.166 29.869 29.700 0.006 0.000 0.755 50 E HN -0.823 7.552 8.360 0.025 0.000 0.453 51 L N -0.308 120.935 121.223 0.033 0.000 2.042 51 L HA -0.372 3.985 4.340 0.029 0.000 0.210 51 L C 1.853 178.737 176.870 0.023 0.000 1.076 51 L CA 2.971 57.833 54.840 0.037 0.000 0.749 51 L CB -0.939 41.166 42.059 0.077 0.000 0.893 51 L HN 0.586 8.724 8.230 0.036 0.114 0.432 52 A N -1.635 121.207 122.820 0.036 0.000 1.854 52 A HA -0.317 4.009 4.320 0.011 0.000 0.214 52 A C 1.418 179.011 177.584 0.015 0.000 1.192 52 A CA 2.845 54.896 52.037 0.024 0.000 0.611 52 A CB -0.603 18.422 19.000 0.041 0.000 0.832 52 A HN -0.389 7.795 8.150 0.056 0.000 0.442 53 A N -1.631 121.201 122.820 0.020 0.000 1.933 53 A HA -0.392 3.933 4.320 0.009 0.000 0.218 53 A C 1.593 179.180 177.584 0.005 0.000 1.175 53 A CA 3.021 55.066 52.037 0.012 0.000 0.628 53 A CB -0.810 18.199 19.000 0.016 0.000 0.814 53 A HN -0.349 7.820 8.150 0.031 0.000 0.444 54 K N -1.177 119.226 120.400 0.005 0.000 2.032 54 K HA -0.281 4.037 4.320 -0.002 0.000 0.209 54 K C 2.162 178.757 176.600 -0.009 0.000 1.048 54 K CA 2.974 59.260 56.287 -0.002 0.000 0.927 54 K CB 0.040 32.539 32.500 -0.002 0.000 0.712 54 K HN -0.018 8.115 8.250 0.010 0.123 0.441 55 L N -0.712 120.504 121.223 -0.012 0.000 2.042 55 L HA -0.320 4.003 4.340 -0.029 0.000 0.210 55 L C 2.357 179.220 176.870 -0.012 0.000 1.076 55 L CA 2.983 57.811 54.840 -0.020 0.000 0.749 55 L CB -0.663 41.382 42.059 -0.023 0.000 0.893 55 L HN -0.472 7.753 8.230 -0.008 0.000 0.432 56 V N -1.681 118.230 119.914 -0.006 0.000 2.469 56 V HA -0.370 3.947 4.120 -0.003 -0.198 0.251 56 V C 1.815 177.906 176.094 -0.006 0.000 1.064 56 V CA 2.937 65.235 62.300 -0.004 0.000 1.066 56 V CB -0.957 30.865 31.823 -0.002 0.000 0.667 56 V HN -0.518 7.577 8.190 -0.004 0.092 0.461 57 A N -1.601 121.215 122.820 -0.006 0.000 1.970 57 A HA -0.108 4.209 4.320 -0.006 0.000 0.216 57 A C 1.585 179.163 177.584 -0.010 0.000 1.170 57 A CA 2.262 54.295 52.037 -0.007 0.000 0.645 57 A CB -0.394 18.602 19.000 -0.006 0.000 0.816 57 A HN -0.476 7.539 8.150 -0.006 0.131 0.447 58 L N -3.827 117.388 121.223 -0.014 0.000 2.217 58 L HA -0.176 4.154 4.340 -0.017 0.000 0.211 58 L C 1.117 177.978 176.870 -0.016 0.000 1.107 58 L CA 0.929 55.758 54.840 -0.018 0.000 0.783 58 L CB -0.210 41.833 42.059 -0.027 0.000 0.919 58 L HN -0.432 7.678 8.230 -0.014 0.112 0.442 59 G N -3.408 105.385 108.800 -0.012 0.000 2.227 59 G HA2 -0.222 3.735 3.960 -0.006 0.000 0.168 59 G HA3 -0.222 3.733 3.960 -0.009 0.000 0.168 59 G C -1.091 173.806 174.900 -0.005 0.000 1.006 59 G CA -0.563 44.532 45.100 -0.008 0.000 0.684 59 G HN -0.380 7.772 8.290 -0.011 0.131 0.489 60 I N -0.125 120.441 120.570 -0.006 0.000 2.460 60 I HA 0.048 4.224 4.170 0.010 0.000 0.298 60 I C -2.372 173.749 176.117 0.006 0.000 0.989 60 I CA -1.227 60.074 61.300 0.002 0.000 1.173 60 I CB 2.330 40.325 38.000 -0.008 0.000 1.338 60 I HN -0.124 8.079 8.210 -0.011 0.000 0.456 61 N N 4.301 123.010 118.700 0.015 0.000 2.415 61 N HA 0.056 4.800 4.740 0.007 0.000 0.246 61 N C -2.103 173.418 175.510 0.018 0.000 1.078 61 N CA -0.530 52.528 53.050 0.014 0.000 0.942 61 N CB 0.690 39.186 38.487 0.016 0.000 1.140 61 N HN -0.187 8.207 8.380 0.023 0.000 0.501 62 A N 5.262 128.089 122.820 0.010 0.000 2.374 62 A HA 1.085 5.666 4.320 0.015 -0.251 0.317 62 A C -1.897 175.694 177.584 0.012 0.000 1.094 62 A CA -1.796 50.247 52.037 0.010 0.000 0.765 62 A CB 3.388 22.387 19.000 -0.003 0.000 1.268 62 A HN -0.251 7.903 8.150 0.006 0.000 0.438 63 V N -0.867 119.058 119.914 0.017 0.000 3.007 63 V HA 0.242 4.364 4.120 0.003 0.000 0.311 63 V C -2.323 173.787 176.094 0.027 0.000 1.120 63 V CA -1.491 60.817 62.300 0.014 0.000 0.980 63 V CB 3.999 35.833 31.823 0.018 0.000 1.033 63 V HN 0.216 8.416 8.190 0.017 0.000 0.429 64 A N 2.567 125.394 122.820 0.011 0.000 2.318 64 A HA 0.687 5.355 4.320 0.102 -0.286 0.324 64 A C -1.535 175.978 177.584 -0.118 0.000 1.170 64 A CA -1.946 50.127 52.037 0.060 0.000 0.810 64 A CB 2.300 21.419 19.000 0.200 0.000 1.198 64 A HN 0.232 8.368 8.150 -0.024 0.000 0.484 65 Y N 6.506 126.730 120.300 -0.127 0.000 2.331 65 Y HA 0.277 4.549 4.550 -0.463 0.000 0.334 65 Y C -2.382 173.444 175.900 -0.124 0.000 0.960 65 Y CA -0.440 57.510 58.100 -0.250 0.000 1.130 65 Y CB 2.889 41.309 38.460 -0.066 0.000 1.164 65 Y HN -0.328 8.071 8.280 0.199 0.000 0.458 66 Y N 1.428 121.931 120.300 0.338 0.000 2.764 66 Y HA 0.266 4.982 4.550 0.275 0.000 0.331 66 Y C -2.641 173.377 175.900 0.197 0.000 1.280 66 Y CA -3.176 55.073 58.100 0.249 0.000 1.065 66 Y CB 1.408 39.952 38.460 0.140 0.000 1.319 66 Y HN -0.111 7.687 8.280 -0.805 0.000 0.453 67 R N 1.738 122.508 120.500 0.450 0.000 2.504 67 R HA -0.336 4.150 4.340 0.243 0.000 0.291 67 R C 0.538 177.034 176.300 0.327 0.000 0.974 67 R CA 1.915 58.194 56.100 0.298 0.000 1.077 67 R CB -0.015 30.407 30.300 0.203 0.000 0.926 67 R HN 0.485 8.997 8.270 0.403 0.000 0.407 68 G N 4.478 113.398 108.800 0.199 0.000 2.204 68 G HA2 -0.250 3.767 3.960 0.095 0.000 0.244 68 G HA3 -0.250 3.816 3.960 0.177 0.000 0.244 68 G C -1.516 173.452 174.900 0.114 0.000 1.062 68 G CA -0.185 45.007 45.100 0.153 0.000 0.798 68 G HN 0.285 8.672 8.290 0.162 0.000 0.496 69 L N -1.595 119.569 121.223 -0.098 0.000 2.319 69 L HA 0.359 4.519 4.340 -0.301 0.000 0.267 69 L C -1.343 175.286 176.870 -0.402 0.000 1.011 69 L CA -1.222 53.356 54.840 -0.436 0.000 0.818 69 L CB 2.136 43.564 42.059 -1.053 0.000 1.316 69 L HN -0.494 7.700 8.230 -0.060 0.000 0.432 70 D N 1.737 121.912 120.400 -0.374 0.000 2.193 70 D HA 0.144 4.665 4.640 -0.199 0.000 0.249 70 D C -0.802 175.286 176.300 -0.353 0.000 1.034 70 D CA -0.762 53.077 54.000 -0.269 0.000 0.902 70 D CB 2.563 43.267 40.800 -0.160 0.000 1.182 70 D HN 0.022 8.175 8.370 -0.362 0.000 0.436 71 V N -2.789 116.992 119.914 -0.221 0.000 2.434 71 V HA -0.142 3.871 4.120 -0.179 0.000 0.281 71 V C -0.364 175.656 176.094 -0.123 0.000 1.005 71 V CA 1.522 63.734 62.300 -0.147 0.000 1.089 71 V CB -0.023 31.778 31.823 -0.036 0.000 0.978 71 V HN 0.090 8.193 8.190 -0.144 0.000 0.474 72 S N 6.158 121.781 115.700 -0.127 0.000 2.882 72 S HA 0.107 4.536 4.470 -0.069 0.000 0.258 72 S C -0.023 174.560 174.600 -0.028 0.000 1.081 72 S CA 0.137 58.289 58.200 -0.081 0.000 0.886 72 S CB 1.854 64.987 63.200 -0.112 0.000 0.855 72 S HN 0.123 8.337 8.310 -0.160 0.000 0.467 73 V N 1.845 121.770 119.914 0.018 0.000 2.584 73 V HA -0.158 3.997 4.120 0.058 0.000 0.303 73 V C -0.370 175.736 176.094 0.020 0.000 1.035 73 V CA 1.192 63.533 62.300 0.069 0.000 1.172 73 V CB -0.114 31.826 31.823 0.194 0.000 0.896 73 V HN -0.016 8.185 8.190 0.019 0.000 0.486 74 I N 3.871 124.448 120.570 0.013 0.000 2.500 74 I HA 0.367 4.499 4.170 -0.064 0.000 0.286 74 I C -1.815 174.296 176.117 -0.010 0.000 1.063 74 I CA -2.994 58.290 61.300 -0.026 0.000 1.062 74 I CB 2.007 39.989 38.000 -0.029 0.000 1.223 74 I HN -0.041 8.188 8.210 0.031 0.000 0.435 75 P HA 0.337 4.762 4.420 0.008 0.000 0.236 75 P C -1.059 176.214 177.300 -0.044 0.000 1.709 75 P CA -0.384 62.700 63.100 -0.027 0.000 0.942 75 P CB -0.587 31.079 31.700 -0.057 0.000 1.615 76 T N -5.746 108.787 114.554 -0.036 0.000 3.823 76 T HA 0.203 4.531 4.350 -0.037 0.000 0.261 76 T C -0.554 174.132 174.700 -0.025 0.000 0.983 76 T CA -0.463 61.615 62.100 -0.036 0.000 1.151 76 T CB 0.465 69.306 68.868 -0.045 0.000 1.062 76 T HN -0.897 7.223 8.240 -0.029 0.102 0.542 77 N N 0.242 118.932 118.700 -0.016 0.000 2.390 77 N HA 0.094 4.826 4.740 -0.013 0.000 0.259 77 N C 0.222 175.729 175.510 -0.005 0.000 1.395 77 N CA -0.051 52.992 53.050 -0.011 0.000 0.852 77 N CB 1.359 39.842 38.487 -0.008 0.000 1.371 77 N HN 0.286 8.658 8.380 -0.013 0.000 0.491 78 G N 1.483 110.279 108.800 -0.007 0.000 4.045 78 G HA2 -0.282 3.674 3.960 -0.006 0.000 0.261 78 G HA3 -0.282 3.678 3.960 0.001 0.000 0.261 78 G C -1.398 173.504 174.900 0.004 0.000 1.772 78 G CA -0.083 45.016 45.100 -0.002 0.000 1.264 78 G HN -0.144 8.139 8.290 -0.012 0.000 0.609 79 D N 5.022 125.431 120.400 0.016 0.000 2.469 79 D HA 0.404 5.109 4.640 0.028 -0.048 0.251 79 D C -1.971 174.357 176.300 0.047 0.000 1.173 79 D CA -0.691 53.329 54.000 0.034 0.000 0.882 79 D CB 1.461 42.289 40.800 0.046 0.000 1.129 79 D HN -0.054 8.325 8.370 0.015 0.000 0.549 80 V N 3.363 123.312 119.914 0.058 0.000 2.495 80 V HA 0.886 5.255 4.120 0.053 -0.217 0.298 80 V C -1.929 174.230 176.094 0.108 0.000 1.031 80 V CA -2.860 59.482 62.300 0.071 0.000 0.871 80 V CB 2.649 34.511 31.823 0.065 0.000 0.988 80 V HN 0.468 8.689 8.190 0.053 0.000 0.432 81 V N 4.957 124.918 119.914 0.079 0.000 2.384 81 V HA 0.736 5.149 4.120 0.086 -0.242 0.287 81 V C -1.434 174.657 176.094 -0.005 0.000 1.020 81 V CA -2.487 59.846 62.300 0.054 0.000 0.850 81 V CB 1.124 32.968 31.823 0.035 0.000 0.987 81 V HN 1.189 9.288 8.190 0.055 0.123 0.436 82 V N 7.158 127.028 119.914 -0.073 0.000 2.364 82 V HA 0.199 4.433 4.120 0.001 -0.112 0.272 82 V C -0.540 175.449 176.094 -0.175 0.000 1.036 82 V CA -0.487 61.765 62.300 -0.079 0.000 0.880 82 V CB 0.905 32.697 31.823 -0.052 0.000 0.991 82 V HN 0.906 8.923 8.190 -0.137 0.090 0.460 83 V N 4.140 124.008 119.914 -0.076 0.000 2.293 83 V HA 0.900 5.118 4.120 -0.164 -0.197 0.275 83 V C -2.010 174.101 176.094 0.028 0.000 1.021 83 V CA -2.190 60.071 62.300 -0.066 0.000 0.815 83 V CB 0.620 32.438 31.823 -0.007 0.000 1.025 83 V HN 0.932 9.112 8.190 -0.016 0.000 0.448 84 A N 6.371 129.181 122.820 -0.017 0.000 2.566 84 A HA 0.547 5.054 4.320 0.237 -0.044 0.292 84 A C -2.071 175.661 177.584 0.247 0.000 1.112 84 A CA -1.249 50.875 52.037 0.144 0.000 0.707 84 A CB 3.775 22.853 19.000 0.129 0.000 1.302 84 A HN 0.478 8.508 8.150 -0.200 0.000 0.409 85 T N -0.236 114.512 114.554 0.324 0.000 3.753 85 T HA 0.195 4.909 4.350 0.486 -0.072 0.299 85 T C 0.725 175.630 174.700 0.342 0.000 1.202 85 T CA -1.212 61.110 62.100 0.370 0.000 0.945 85 T CB 1.052 70.079 68.868 0.265 0.000 2.279 85 T HN -0.125 8.311 8.240 0.326 0.000 0.509 86 D N -0.382 120.142 120.400 0.207 0.000 3.038 86 D HA -0.078 4.649 4.640 0.144 0.000 0.243 86 D C -1.634 174.734 176.300 0.112 0.000 1.245 86 D CA 0.004 54.083 54.000 0.132 0.000 0.871 86 D CB -2.413 38.425 40.800 0.064 0.000 1.089 86 D HN 0.377 8.855 8.370 0.179 0.000 0.464 87 A N -2.546 120.346 122.820 0.119 0.000 2.211 87 A HA 0.109 4.476 4.320 0.077 0.000 0.208 87 A C -0.109 177.359 177.584 -0.193 0.000 1.250 87 A CA 0.115 52.191 52.037 0.065 0.000 0.935 87 A CB 1.348 20.495 19.000 0.245 0.000 0.982 87 A HN -0.491 7.660 8.150 0.161 0.095 0.490 88 L N -0.828 120.244 121.223 -0.253 0.000 2.201 88 L HA -0.262 3.529 4.340 -0.915 0.000 0.212 88 L C 0.264 176.968 176.870 -0.276 0.000 1.105 88 L CA 0.774 55.341 54.840 -0.455 0.000 0.775 88 L CB 0.446 42.340 42.059 -0.274 0.000 0.913 88 L HN -0.770 7.420 8.230 -0.067 0.000 0.440 89 M N -3.524 115.996 119.600 -0.132 0.000 2.253 89 M HA -0.385 4.071 4.480 -0.041 0.000 0.199 89 M C -0.165 176.050 176.300 -0.142 0.000 0.342 89 M CA 0.250 55.497 55.300 -0.088 0.000 0.417 89 M CB -1.248 31.314 32.600 -0.064 0.000 1.338 89 M HN -0.122 8.103 8.290 -0.067 0.024 0.920 90 T N -2.573 111.867 114.554 -0.191 0.000 6.609 90 T HA -0.411 3.718 4.350 -0.368 0.000 0.204 90 T C 1.997 176.442 174.700 -0.425 0.000 1.650 90 T CA 2.211 64.136 62.100 -0.292 0.000 1.250 90 T CB 0.386 69.184 68.868 -0.117 0.000 1.462 90 T HN -0.145 8.012 8.240 -0.131 0.005 0.418 91 G N 2.382 111.054 108.800 -0.213 0.000 3.909 91 G HA2 -0.305 3.645 3.960 -0.017 0.000 0.218 91 G HA3 -0.305 3.643 3.960 -0.020 0.000 0.218 91 G C -0.365 174.521 174.900 -0.023 0.000 1.404 91 G CA 0.873 45.926 45.100 -0.079 0.000 0.905 91 G HN 0.198 8.405 8.290 -0.139 0.000 0.589 92 F N -1.681 118.270 119.950 0.001 0.000 2.706 92 F HA 0.488 4.997 4.527 -0.029 0.000 0.313 92 F C -0.055 175.721 175.800 -0.039 0.000 1.096 92 F CA -2.337 55.650 58.000 -0.023 0.000 1.219 92 F CB 0.741 39.726 39.000 -0.026 0.000 1.051 92 F HN -0.449 7.174 8.300 -1.022 0.064 0.568 93 T N 1.445 115.696 114.554 -0.506 0.000 3.568 93 T HA -0.178 4.119 4.350 -0.088 0.000 0.406 93 T C 1.943 176.592 174.700 -0.085 0.000 1.191 93 T CA 1.668 63.662 62.100 -0.177 0.000 1.041 93 T CB 0.919 69.730 68.868 -0.095 0.000 1.593 93 T HN -0.690 6.995 8.240 -0.741 0.110 0.529 94 G N -0.459 108.371 108.800 0.050 0.000 2.454 94 G HA2 -0.296 3.771 3.960 0.093 0.000 0.225 94 G HA3 -0.296 3.659 3.960 -0.009 0.000 0.225 94 G C -0.441 174.423 174.900 -0.060 0.000 1.138 94 G CA 0.772 45.887 45.100 0.026 0.000 0.667 94 G HN 0.074 8.523 8.290 0.265 0.000 0.512 95 D N 4.693 124.933 120.400 -0.267 0.000 2.934 95 D HA 0.039 4.576 4.640 -0.173 0.000 0.237 95 D C -1.596 174.378 176.300 -0.543 0.000 1.158 95 D CA -0.811 52.991 54.000 -0.329 0.000 0.971 95 D CB -1.470 39.135 40.800 -0.325 0.000 1.123 95 D HN -0.504 7.578 8.370 -0.313 0.100 0.467 96 F N -1.178 118.736 119.950 -0.060 0.000 2.522 96 F HA 0.086 4.512 4.527 -0.168 0.000 0.324 96 F C 0.167 175.896 175.800 -0.117 0.000 1.077 96 F CA -1.319 56.610 58.000 -0.118 0.000 0.944 96 F CB 3.431 42.373 39.000 -0.097 0.000 1.175 96 F HN -0.496 7.750 8.300 0.032 0.073 0.468 97 D N 2.274 122.670 120.400 -0.006 0.000 2.183 97 D HA -0.106 4.550 4.640 0.028 0.000 0.203 97 D C -0.603 175.792 176.300 0.158 0.000 0.969 97 D CA 3.551 57.559 54.000 0.014 0.000 0.842 97 D CB 1.358 42.088 40.800 -0.117 0.000 0.957 97 D HN 0.192 8.464 8.370 -0.164 0.000 0.484 98 S N -6.694 109.151 115.700 0.242 0.000 2.587 98 S HA 0.686 5.407 4.470 0.107 -0.186 0.269 98 S C -2.084 172.519 174.600 0.004 0.000 1.154 98 S CA -0.930 57.361 58.200 0.152 0.000 0.824 98 S CB 2.739 66.033 63.200 0.156 0.000 1.118 98 S HN -0.856 7.578 8.310 0.232 0.015 0.462 99 V N -2.004 117.806 119.914 -0.174 0.000 2.409 99 V HA 0.740 4.859 4.120 -0.346 -0.206 0.290 99 V C -1.142 174.639 176.094 -0.522 0.000 1.017 99 V CA -2.623 59.450 62.300 -0.378 0.000 0.841 99 V CB 0.847 32.441 31.823 -0.381 0.000 1.003 99 V HN 0.398 8.488 8.190 -0.166 0.000 0.426 100 I N 8.622 128.980 120.570 -0.354 0.000 2.301 100 I HA 0.474 4.706 4.170 -0.277 -0.228 0.292 100 I C -1.103 174.965 176.117 -0.081 0.000 1.046 100 I CA -0.219 60.916 61.300 -0.275 0.000 1.282 100 I CB 0.390 38.190 38.000 -0.333 0.000 1.409 100 I HN -0.060 7.955 8.210 -0.325 0.000 0.484 101 D N 7.504 127.953 120.400 0.082 0.000 2.423 101 D HA 0.680 5.764 4.640 0.442 -0.178 0.235 101 D C 0.245 176.865 176.300 0.534 0.000 1.011 101 D CA -2.000 52.230 54.000 0.384 0.000 0.963 101 D CB 4.638 45.713 40.800 0.459 0.000 1.349 101 D HN 0.688 9.073 8.370 0.026 0.000 0.508 102 C N 0.871 120.501 119.300 0.550 0.000 2.696 102 C HA 0.110 4.935 4.460 0.608 0.000 0.264 102 C C -0.065 175.079 174.990 0.258 0.000 1.288 102 C CA -2.391 56.905 59.018 0.464 0.000 1.717 102 C CB -0.406 27.508 27.740 0.291 0.000 1.893 102 C HN 0.185 8.719 8.230 0.506 0.000 0.577 103 N N -0.171 118.683 118.700 0.257 0.000 2.678 103 N HA -0.377 4.560 4.740 0.116 -0.127 0.250 103 N C -2.096 173.424 175.510 0.017 0.000 1.136 103 N CA 2.040 55.169 53.050 0.131 0.000 0.757 103 N CB -0.916 37.654 38.487 0.138 0.000 1.135 103 N HN -0.111 8.675 8.380 0.327 -0.209 0.565 104 T N -0.868 113.672 114.554 -0.022 0.000 3.170 104 T HA 0.238 4.598 4.350 -0.104 -0.073 0.315 104 T C -1.567 173.023 174.700 -0.185 0.000 0.967 104 T CA -0.347 61.676 62.100 -0.129 0.000 1.024 104 T CB 2.190 70.945 68.868 -0.188 0.000 1.018 104 T HN -0.827 7.367 8.240 0.022 0.059 0.449 105 S N 6.338 121.960 115.700 -0.131 0.000 2.562 105 S HA 0.180 4.633 4.470 -0.029 0.000 0.275 105 S C 0.347 174.839 174.600 -0.180 0.000 1.281 105 S CA -0.058 58.082 58.200 -0.100 0.000 1.045 105 S CB 1.468 64.641 63.200 -0.046 0.000 0.962 105 S HN 0.312 8.559 8.310 -0.105 0.000 0.503 106 D N 5.391 125.684 120.400 -0.179 0.000 2.882 106 D HA -0.341 4.240 4.640 -0.099 0.000 0.229 106 D C 0.172 176.298 176.300 -0.291 0.000 1.167 106 D CA 1.431 55.327 54.000 -0.173 0.000 0.759 106 D CB -0.738 40.011 40.800 -0.084 0.000 1.088 106 D HN 0.846 9.175 8.370 -0.069 0.000 0.425 107 G N -5.510 102.973 108.800 -0.530 0.000 2.225 107 G HA2 -0.514 3.099 3.960 -0.579 0.000 0.254 107 G HA3 -0.514 3.262 3.960 -0.308 0.000 0.254 107 G C -0.322 174.416 174.900 -0.270 0.000 0.988 107 G CA 0.227 45.069 45.100 -0.430 0.000 0.625 107 G HN -0.155 7.631 8.290 -0.787 0.032 0.527 108 K N 0.884 121.156 120.400 -0.214 0.000 2.095 108 K HA 0.499 4.744 4.320 -0.124 0.000 0.252 108 K C -2.664 173.857 176.600 -0.132 0.000 0.977 108 K CA -3.538 52.665 56.287 -0.141 0.000 0.900 108 K CB -0.403 32.034 32.500 -0.105 0.000 1.060 108 K HN 0.096 8.009 8.250 -0.222 0.203 0.449 109 P HA -0.075 4.429 4.420 -0.088 -0.137 0.267 109 P C 0.188 177.441 177.300 -0.079 0.000 1.205 109 P CA -0.436 62.613 63.100 -0.086 0.000 0.765 109 P CB 0.365 32.020 31.700 -0.074 0.000 0.828 110 Q N 3.178 122.934 119.800 -0.072 0.000 2.967 110 Q HA -0.297 4.005 4.340 -0.064 0.000 0.201 110 Q C -0.986 174.974 176.000 -0.066 0.000 1.148 110 Q CA 0.672 56.436 55.803 -0.066 0.000 1.177 110 Q CB 0.565 29.268 28.738 -0.059 0.000 1.323 110 Q HN 0.238 8.355 8.270 -0.068 0.113 0.676 111 D N -4.485 115.877 120.400 -0.063 0.000 2.326 111 D HA 0.124 4.730 4.640 -0.057 0.000 0.248 111 D C 0.611 176.874 176.300 -0.062 0.000 1.001 111 D CA -1.322 52.643 54.000 -0.058 0.000 0.961 111 D CB 1.383 42.153 40.800 -0.049 0.000 1.183 111 D HN -0.121 8.210 8.370 -0.064 0.000 0.502 112 A N 0.144 122.931 122.820 -0.055 0.000 1.881 112 A HA -0.363 3.921 4.320 -0.061 0.000 0.219 112 A C 1.419 178.973 177.584 -0.049 0.000 1.215 112 A CA 3.452 55.457 52.037 -0.053 0.000 0.648 112 A CB -0.322 18.652 19.000 -0.043 0.000 0.832 112 A HN 0.533 8.652 8.150 -0.051 0.000 0.455 113 V N -5.454 114.434 119.914 -0.043 0.000 2.626 113 V HA -0.372 3.731 4.120 -0.029 0.000 0.252 113 V C 1.610 177.668 176.094 -0.060 0.000 1.067 113 V CA 2.561 64.837 62.300 -0.040 0.000 1.081 113 V CB -0.499 31.304 31.823 -0.034 0.000 0.686 113 V HN -0.612 7.553 8.190 -0.041 0.000 0.468 114 S N 2.341 117.998 115.700 -0.072 0.000 2.369 114 S HA -0.474 3.929 4.470 -0.112 0.000 0.225 114 S C 1.809 176.336 174.600 -0.121 0.000 1.043 114 S CA 4.593 62.732 58.200 -0.101 0.000 1.074 114 S CB -0.198 62.947 63.200 -0.091 0.000 0.962 114 S HN 0.493 9.006 8.310 -0.065 -0.241 0.433 115 R N -1.696 118.736 120.500 -0.114 0.000 2.115 115 R HA -0.220 4.024 4.340 -0.161 0.000 0.230 115 R C 2.332 178.545 176.300 -0.145 0.000 1.111 115 R CA 2.925 58.928 56.100 -0.162 0.000 0.976 115 R CB -0.928 29.254 30.300 -0.196 0.000 0.870 115 R HN -0.660 7.549 8.270 -0.101 0.000 0.445 116 T N 3.587 118.097 114.554 -0.073 0.000 2.708 116 T HA -0.438 3.920 4.350 0.013 0.000 0.266 116 T C 1.727 176.398 174.700 -0.047 0.000 1.037 116 T CA 4.829 66.915 62.100 -0.024 0.000 1.146 116 T CB -0.347 68.525 68.868 0.007 0.000 0.865 116 T HN -0.569 7.533 8.240 -0.064 0.100 0.435 117 Q N 1.084 120.850 119.800 -0.057 0.000 2.083 117 Q HA -0.293 4.033 4.340 -0.024 0.000 0.198 117 Q C 2.018 177.985 176.000 -0.055 0.000 0.969 117 Q CA 2.870 58.642 55.803 -0.051 0.000 0.838 117 Q CB 0.144 28.842 28.738 -0.068 0.000 0.900 117 Q HN 0.485 8.593 8.270 -0.065 0.123 0.436 118 R N -2.786 117.641 120.500 -0.121 0.000 2.075 118 R HA -0.273 3.911 4.340 -0.259 0.000 0.232 118 R C 2.738 179.189 176.300 0.252 0.000 1.126 118 R CA 2.787 58.813 56.100 -0.124 0.000 0.963 118 R CB -0.017 30.104 30.300 -0.297 0.000 0.858 118 R HN 0.389 8.449 8.270 -0.144 0.123 0.435 119 R N -1.261 119.306 120.500 0.112 0.000 2.117 119 R HA -0.249 4.384 4.340 0.489 0.000 0.243 119 R C 0.931 177.294 176.300 0.106 0.000 1.143 119 R CA 2.173 58.325 56.100 0.086 0.000 0.968 119 R CB 0.071 30.109 30.300 -0.436 0.000 0.863 119 R HN 0.290 8.380 8.270 -0.064 0.141 0.444 120 G N -1.933 106.890 108.800 0.038 0.000 2.726 120 G HA2 -0.145 3.834 3.960 0.031 0.000 0.283 120 G HA3 -0.145 3.838 3.960 0.038 0.000 0.283 120 G C -1.294 173.683 174.900 0.129 0.000 0.689 120 G CA 0.730 45.864 45.100 0.056 0.000 2.087 120 G HN -0.416 7.863 8.290 -0.001 0.010 0.546 121 R N -1.255 119.346 120.500 0.167 0.000 3.071 121 R HA 0.242 4.701 4.340 0.198 0.000 0.138 121 R C -1.172 175.259 176.300 0.217 0.000 0.826 121 R CA 0.001 56.230 56.100 0.214 0.000 1.659 121 R CB 2.499 32.946 30.300 0.245 0.000 1.678 121 R HN 0.235 8.568 8.270 0.156 0.030 0.514 122 T N -0.932 113.734 114.554 0.186 0.000 2.829 122 T HA 0.287 4.879 4.350 0.168 -0.142 0.282 122 T C 0.633 175.399 174.700 0.110 0.000 0.990 122 T CA -0.525 61.669 62.100 0.157 0.000 1.028 122 T CB 1.145 70.107 68.868 0.156 0.000 0.951 122 T HN -0.824 7.533 8.240 0.195 0.000 0.460 123 G N 7.374 116.222 108.800 0.080 0.000 2.155 123 G HA2 -0.244 4.034 3.960 0.059 0.000 0.130 123 G HA3 -0.244 3.875 3.960 0.069 -0.118 0.130 123 G C -0.833 174.091 174.900 0.041 0.000 1.027 123 G CA 0.061 45.198 45.100 0.062 0.000 0.705 123 G HN 0.107 8.440 8.290 0.072 0.000 0.496 124 R N 1.649 122.165 120.500 0.027 0.000 2.870 124 R HA 0.071 4.419 4.340 0.015 0.000 0.254 124 R C -0.178 176.121 176.300 -0.002 0.000 1.392 124 R CA -1.524 54.581 56.100 0.008 0.000 1.322 124 R CB -1.886 28.408 30.300 -0.011 0.000 1.205 124 R HN -0.576 7.711 8.270 0.028 0.000 0.597 125 G N 2.393 111.197 108.800 0.007 0.000 2.481 125 G HA2 -0.263 3.699 3.960 0.003 0.000 0.200 125 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.200 125 G C -1.607 173.299 174.900 0.010 0.000 1.012 125 G CA 0.103 45.205 45.100 0.003 0.000 0.676 125 G HN -0.202 8.097 8.290 0.015 0.000 0.488 126 K N -0.786 119.624 120.400 0.016 0.000 2.175 126 K HA 0.553 4.886 4.320 0.022 0.000 0.257 126 K C -3.266 173.356 176.600 0.036 0.000 1.026 126 K CA -2.648 53.653 56.287 0.023 0.000 0.866 126 K CB 0.389 32.900 32.500 0.018 0.000 1.474 126 K HN -0.351 7.839 8.250 0.017 0.070 0.442 127 P HA 0.340 4.979 4.420 0.060 -0.183 0.286 127 P C -0.599 176.741 177.300 0.067 0.000 1.321 127 P CA -0.453 62.681 63.100 0.056 0.000 0.790 127 P CB -0.295 31.436 31.700 0.052 0.000 0.897 128 G N 2.764 111.612 108.800 0.080 0.000 2.599 128 G HA2 0.277 4.291 3.960 0.089 0.000 0.264 128 G HA3 0.277 4.394 3.960 0.109 -0.091 0.264 128 G C -2.224 172.745 174.900 0.114 0.000 1.200 128 G CA -1.022 44.137 45.100 0.098 0.000 0.896 128 G HN 0.160 8.498 8.290 0.080 0.000 0.536 129 I N -1.194 119.450 120.570 0.123 0.000 2.608 129 I HA 0.530 5.027 4.170 0.136 -0.245 0.295 129 I C -2.038 174.174 176.117 0.159 0.000 1.049 129 I CA -0.901 60.474 61.300 0.126 0.000 1.063 129 I CB 4.367 42.415 38.000 0.080 0.000 1.248 129 I HN -0.034 8.248 8.210 0.121 0.000 0.424 130 Y N 7.639 127.972 120.300 0.056 0.000 2.326 130 Y HA 0.440 5.164 4.550 0.078 -0.127 0.329 130 Y C -2.742 173.164 175.900 0.009 0.000 0.973 130 Y CA -1.917 56.230 58.100 0.077 0.000 1.162 130 Y CB 3.346 41.885 38.460 0.131 0.000 1.147 130 Y HN 1.297 9.623 8.280 0.257 0.108 0.456 131 R N 7.017 127.474 120.500 -0.072 0.000 2.295 131 R HA 0.497 4.731 4.340 -0.342 -0.099 0.324 131 R C -1.458 174.813 176.300 -0.048 0.000 0.968 131 R CA -1.387 54.605 56.100 -0.180 0.000 0.837 131 R CB 1.560 31.736 30.300 -0.206 0.000 1.133 131 R HN 0.112 8.212 8.270 -0.283 0.000 0.450 132 F N -0.083 120.023 119.950 0.261 0.000 2.556 132 F HA 0.986 5.917 4.527 0.307 -0.219 0.327 132 F C -0.478 175.460 175.800 0.230 0.000 1.059 132 F CA -3.833 54.346 58.000 0.298 0.000 0.953 132 F CB 2.185 41.399 39.000 0.356 0.000 1.227 132 F HN 0.409 7.891 8.300 -1.364 0.000 0.478 133 V N 1.561 121.807 119.914 0.554 0.000 2.239 133 V HA -0.293 4.039 4.120 0.354 0.000 0.242 133 V C -0.136 176.223 176.094 0.442 0.000 1.038 133 V CA 4.051 66.615 62.300 0.440 0.000 1.002 133 V CB 0.341 32.431 31.823 0.446 0.000 0.641 133 V HN 0.044 8.570 8.190 0.561 0.000 0.449 134 A N -3.200 119.838 122.820 0.364 0.000 2.303 134 A HA 0.281 4.730 4.320 0.216 0.000 0.317 134 A C -1.669 175.951 177.584 0.060 0.000 1.149 134 A CA -2.522 49.640 52.037 0.209 0.000 0.822 134 A CB 0.019 19.069 19.000 0.083 0.000 1.131 134 A HN -0.712 7.636 8.150 0.329 0.000 0.493 135 P HA -0.123 3.726 4.420 -0.952 0.000 0.215 135 P C -0.077 177.007 177.300 -0.360 0.000 1.157 135 P CA 0.782 63.674 63.100 -0.347 0.000 0.856 135 P CB 0.880 32.548 31.700 -0.054 0.000 0.786 136 G N -2.365 106.331 108.800 -0.175 0.000 2.825 136 G HA2 -0.009 3.852 3.960 -0.165 0.000 0.100 136 G HA3 -0.009 3.864 3.960 -0.145 0.000 0.100 136 G C -0.691 174.158 174.900 -0.085 0.000 1.195 136 G CA 0.028 45.041 45.100 -0.146 0.000 1.317 136 G HN -0.544 7.685 8.290 -0.102 0.000 0.632 137 E N -0.290 119.868 120.200 -0.070 0.000 2.290 137 E HA 0.185 4.506 4.350 -0.048 0.000 0.195 137 E C 0.456 177.034 176.600 -0.036 0.000 0.938 137 E CA 0.158 56.528 56.400 -0.050 0.000 1.018 137 E CB 1.086 30.756 29.700 -0.050 0.000 1.042 137 E HN -0.155 8.161 8.360 -0.075 0.000 0.483 138 R N 0.000 120.479 120.500 -0.035 0.000 2.786 138 R HA 0.000 4.329 4.340 -0.018 0.000 0.208 138 R CA 0.000 56.086 56.100 -0.024 0.000 0.921 138 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 138 R HN 0.000 8.245 8.270 -0.041 0.000 0.535