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 1v88_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGIVM ADWLKIRGTL KSWTKLWCVL KPGVLLIYKT QKNGQWVGTV DATA SEQUENCE LLNACEIIER PSKKDGFCFK LFHPLEQSIW AVKGPKGEAV GSITQPLPSS DATA SEQUENCE YLIIRATSES DGRCWMDALE LALKSGPSSG 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 3.944 3.960 -0.027 0.000 0.244 1 G C 0.000 174.878 174.900 -0.037 0.000 0.946 1 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 2 S N 2.823 118.498 115.700 -0.042 0.000 2.488 2 S HA 0.209 4.650 4.470 -0.049 0.000 0.310 2 S C 0.124 174.699 174.600 -0.041 0.000 1.093 2 S CA -0.268 57.903 58.200 -0.049 0.000 1.129 2 S CB 0.463 63.625 63.200 -0.064 0.000 0.989 2 S HN 0.287 8.573 8.310 -0.040 0.000 0.479 3 S N 6.976 122.655 115.700 -0.036 0.000 3.489 3 S HA 0.103 4.556 4.470 -0.028 0.000 0.227 3 S C 0.367 174.948 174.600 -0.031 0.000 1.360 3 S CA -0.279 57.904 58.200 -0.030 0.000 0.934 3 S CB -0.204 62.981 63.200 -0.024 0.000 1.410 3 S HN 0.677 8.965 8.310 -0.036 0.000 0.483 4 G N 3.670 112.450 108.800 -0.034 0.000 2.508 4 G HA2 -0.030 3.910 3.960 -0.034 0.000 0.212 4 G HA3 -0.030 3.906 3.960 -0.040 0.000 0.212 4 G C -0.011 174.875 174.900 -0.025 0.000 1.206 4 G CA 0.755 45.835 45.100 -0.034 0.000 0.822 4 G HN 0.291 8.559 8.290 -0.037 0.000 0.550 5 S N -1.961 113.726 115.700 -0.022 0.000 5.361 5 S HA -0.094 4.367 4.470 -0.014 0.000 0.140 5 S C -0.363 174.230 174.600 -0.013 0.000 1.100 5 S CA 0.317 58.508 58.200 -0.015 0.000 1.373 5 S CB -0.249 62.944 63.200 -0.012 0.000 1.803 5 S HN -0.055 8.241 8.310 -0.025 0.000 0.495 6 S N 2.999 118.691 115.700 -0.013 0.000 2.690 6 S HA 0.325 4.791 4.470 -0.006 0.000 0.291 6 S C 0.812 175.404 174.600 -0.013 0.000 1.138 6 S CA -0.231 57.964 58.200 -0.008 0.000 1.013 6 S CB 1.374 64.573 63.200 -0.002 0.000 1.053 6 S HN 0.009 8.309 8.310 -0.015 0.000 0.539 7 G N 0.937 109.732 108.800 -0.008 0.000 2.446 7 G HA2 -0.190 3.763 3.960 -0.013 0.000 0.217 7 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.217 7 G C -0.203 174.689 174.900 -0.013 0.000 1.168 7 G CA 0.688 45.783 45.100 -0.009 0.000 0.771 7 G HN 0.166 8.454 8.290 -0.003 0.000 0.551 8 I N 0.448 121.015 120.570 -0.006 0.000 2.993 8 I HA -0.374 3.793 4.170 -0.005 0.000 0.301 8 I C -0.349 175.742 176.117 -0.042 0.000 1.229 8 I CA 0.054 61.348 61.300 -0.011 0.000 1.435 8 I CB 0.214 38.219 38.000 0.009 0.000 1.328 8 I HN -0.645 7.566 8.210 0.002 0.000 0.584 9 V N 3.544 123.416 119.914 -0.070 0.000 2.326 9 V HA -0.106 3.953 4.120 -0.103 0.000 0.238 9 V C -0.190 175.795 176.094 -0.180 0.000 1.038 9 V CA 2.011 64.237 62.300 -0.122 0.000 1.032 9 V CB 1.148 32.888 31.823 -0.138 0.000 0.675 9 V HN 0.978 9.003 8.190 -0.059 0.130 0.467 10 M N -7.307 112.147 119.600 -0.243 0.000 2.603 10 M HA 0.305 4.668 4.480 -0.195 0.000 0.275 10 M C -2.895 173.246 176.300 -0.265 0.000 1.226 10 M CA -0.250 54.857 55.300 -0.322 0.000 0.870 10 M CB 4.237 36.469 32.600 -0.613 0.000 1.716 10 M HN -0.600 7.457 8.290 -0.216 0.104 0.482 11 A N 0.205 122.930 122.820 -0.157 0.000 2.381 11 A HA 0.772 5.118 4.320 -0.212 -0.154 0.299 11 A C -1.497 176.021 177.584 -0.110 0.000 1.049 11 A CA -0.225 51.659 52.037 -0.255 0.000 0.715 11 A CB 2.330 21.173 19.000 -0.261 0.000 1.222 11 A HN 0.188 8.280 8.150 -0.096 0.000 0.428 12 D N 2.703 123.024 120.400 -0.132 0.000 2.622 12 D HA 0.187 5.067 4.640 0.399 0.000 0.255 12 D C -2.395 173.901 176.300 -0.007 0.000 1.246 12 D CA -0.489 53.644 54.000 0.222 0.000 0.795 12 D CB 4.172 45.352 40.800 0.634 0.000 1.369 12 D HN -0.221 7.990 8.370 -0.265 0.000 0.425 13 W N -0.124 121.358 121.300 0.303 0.000 2.416 13 W HA 0.206 5.200 4.660 0.307 -0.150 0.318 13 W C -0.221 176.329 176.519 0.052 0.000 1.150 13 W CA -0.274 57.219 57.345 0.248 0.000 1.392 13 W CB 0.064 29.698 29.460 0.290 0.000 1.311 13 W HN 0.099 8.714 8.180 0.725 0.000 0.436 14 L N 4.238 125.503 121.223 0.070 0.000 2.334 14 L HA 0.333 4.712 4.340 -0.034 -0.059 0.272 14 L C -0.699 176.235 176.870 0.107 0.000 1.020 14 L CA -1.550 53.256 54.840 -0.057 0.000 0.812 14 L CB 2.050 43.877 42.059 -0.387 0.000 1.264 14 L HN -0.250 7.977 8.230 -0.005 0.000 0.439 15 K N 0.647 121.127 120.400 0.134 0.000 2.156 15 K HA 0.206 4.879 4.320 0.304 -0.172 0.271 15 K C -0.984 175.918 176.600 0.504 0.000 0.995 15 K CA -0.297 56.170 56.287 0.299 0.000 0.890 15 K CB 1.521 34.141 32.500 0.199 0.000 1.073 15 K HN 0.515 8.681 8.250 0.068 0.125 0.454 16 I N 0.990 121.853 120.570 0.488 0.000 2.562 16 I HA 0.112 4.458 4.170 0.292 0.000 0.301 16 I C -0.425 175.510 176.117 -0.304 0.000 1.003 16 I CA -2.874 58.559 61.300 0.222 0.000 1.127 16 I CB 3.089 41.119 38.000 0.050 0.000 1.304 16 I HN 0.541 8.871 8.210 0.390 0.114 0.446 17 R N 6.468 126.414 120.500 -0.923 0.000 2.504 17 R HA -0.248 1.944 4.340 -3.580 0.000 0.302 17 R C -0.408 175.255 176.300 -1.062 0.000 0.893 17 R CA 1.372 56.490 56.100 -1.636 0.000 1.138 17 R CB 0.539 30.409 30.300 -0.717 0.000 0.880 17 R HN 0.672 8.676 8.270 -0.442 0.000 0.415 18 G N 5.343 113.342 108.800 -1.335 0.000 2.821 18 G HA2 -0.039 3.770 3.960 -0.360 0.000 0.289 18 G HA3 -0.039 3.637 3.960 -0.455 0.011 0.289 18 G C -0.860 173.833 174.900 -0.345 0.000 0.771 18 G CA -0.126 44.632 45.100 -0.570 0.000 1.908 18 G HN 0.353 7.253 8.290 -2.317 0.000 0.539 19 T N 3.811 118.204 114.554 -0.268 0.000 3.023 19 T HA -0.135 4.114 4.350 -0.169 0.000 0.266 19 T C 0.950 175.583 174.700 -0.111 0.000 1.093 19 T CA 1.385 63.382 62.100 -0.171 0.000 1.129 19 T CB 0.027 68.807 68.868 -0.147 0.000 0.899 19 T HN -0.337 7.721 8.240 -0.270 0.020 0.491 20 L N -0.741 120.422 121.223 -0.100 0.000 2.049 20 L HA -0.125 4.182 4.340 -0.055 0.000 0.203 20 L C 0.722 177.566 176.870 -0.044 0.000 1.074 20 L CA 2.016 56.820 54.840 -0.060 0.000 0.749 20 L CB -0.253 41.779 42.059 -0.044 0.000 0.907 20 L HN 0.017 8.150 8.230 -0.118 0.026 0.439 21 K N -6.085 114.290 120.400 -0.042 0.000 1.796 21 K HA -0.065 4.244 4.320 -0.019 0.000 0.105 21 K C -1.240 175.368 176.600 0.014 0.000 2.302 21 K CA 0.006 56.285 56.287 -0.013 0.000 1.130 21 K CB 0.005 32.505 32.500 0.000 0.000 2.552 21 K HN 0.056 8.272 8.250 -0.057 0.000 0.410 22 S N -0.237 115.478 115.700 0.025 0.000 2.536 22 S HA 0.248 4.807 4.470 0.147 0.000 0.287 22 S C -0.128 174.543 174.600 0.118 0.000 1.101 22 S CA -0.748 57.513 58.200 0.102 0.000 0.950 22 S CB 1.845 65.108 63.200 0.106 0.000 1.056 22 S HN -0.523 7.791 8.310 0.007 0.000 0.481 23 W N 2.794 124.108 121.300 0.023 0.000 2.377 23 W HA -0.190 4.709 4.660 0.024 -0.225 0.341 23 W C 0.736 177.279 176.519 0.039 0.000 1.240 23 W CA 1.660 59.023 57.345 0.029 0.000 1.311 23 W CB 0.340 29.819 29.460 0.032 0.000 1.175 23 W HN 0.219 8.737 8.180 0.562 0.000 0.571 24 T N 5.594 120.284 114.554 0.226 0.000 2.758 24 T HA 0.158 4.610 4.350 0.169 0.000 0.285 24 T C -1.037 173.805 174.700 0.237 0.000 0.981 24 T CA -0.816 61.391 62.100 0.178 0.000 0.965 24 T CB 1.114 70.037 68.868 0.092 0.000 0.927 24 T HN 0.126 8.470 8.240 0.173 0.000 0.448 25 K N 9.365 129.917 120.400 0.253 0.000 2.183 25 K HA 0.181 4.889 4.320 0.314 -0.199 0.272 25 K C -0.941 175.935 176.600 0.460 0.000 1.113 25 K CA -0.443 56.045 56.287 0.335 0.000 0.949 25 K CB -0.287 32.390 32.500 0.295 0.000 1.365 25 K HN 0.429 8.809 8.250 0.217 0.000 0.420 26 L N 4.024 125.456 121.223 0.348 0.000 2.400 26 L HA 0.208 4.786 4.340 0.396 0.000 0.264 26 L C -1.258 175.748 176.870 0.227 0.000 1.061 26 L CA -1.787 53.236 54.840 0.305 0.000 0.799 26 L CB 2.600 44.754 42.059 0.158 0.000 1.240 26 L HN -0.243 8.140 8.230 0.254 0.000 0.461 27 W N 0.924 122.139 121.300 -0.142 0.000 2.316 27 W HA 0.267 4.495 4.660 -0.720 0.000 0.339 27 W C -1.601 174.873 176.519 -0.075 0.000 1.002 27 W CA -1.511 55.577 57.345 -0.429 0.000 1.465 27 W CB 0.160 29.238 29.460 -0.637 0.000 1.300 27 W HN 1.196 9.417 8.180 0.276 0.125 0.378 28 C N 9.629 128.622 119.300 -0.512 0.000 2.369 28 C HA 0.546 5.078 4.460 -0.202 -0.193 0.358 28 C C -1.232 173.458 174.990 -0.499 0.000 1.274 28 C CA -0.751 58.033 59.018 -0.391 0.000 1.935 28 C CB 0.390 27.904 27.740 -0.377 0.000 2.431 28 C HN 0.020 7.933 8.230 -0.529 0.000 0.545 29 V N 3.937 123.725 119.914 -0.209 0.000 2.357 29 V HA 0.225 4.292 4.120 -0.248 -0.096 0.284 29 V C -1.304 174.834 176.094 0.072 0.000 1.018 29 V CA -1.453 60.779 62.300 -0.114 0.000 0.841 29 V CB 1.009 32.837 31.823 0.007 0.000 0.991 29 V HN 1.337 9.342 8.190 -0.060 0.148 0.437 30 L N 9.128 130.409 121.223 0.096 0.000 2.278 30 L HA 0.209 4.630 4.340 0.136 0.000 0.287 30 L C -1.703 175.164 176.870 -0.005 0.000 1.072 30 L CA -0.386 54.493 54.840 0.065 0.000 0.819 30 L CB 0.534 42.541 42.059 -0.087 0.000 1.176 30 L HN 1.374 9.513 8.230 0.047 0.119 0.435 31 K N 6.710 127.122 120.400 0.020 0.000 2.280 31 K HA 0.479 4.797 4.320 -0.002 0.000 0.234 31 K C -2.476 174.121 176.600 -0.006 0.000 1.028 31 K CA -3.342 52.951 56.287 0.009 0.000 0.882 31 K CB 2.035 34.555 32.500 0.033 0.000 1.194 31 K HN 0.975 9.147 8.250 0.040 0.102 0.458 32 P HA -0.064 4.343 4.420 -0.023 0.000 0.263 32 P C -0.952 176.344 177.300 -0.007 0.000 1.601 32 P CA -0.079 63.013 63.100 -0.014 0.000 1.161 32 P CB -0.993 30.698 31.700 -0.014 0.000 1.730 33 G N 3.468 112.264 108.800 -0.007 0.000 2.142 33 G HA2 -0.362 3.594 3.960 -0.007 0.000 0.225 33 G HA3 -0.362 3.597 3.960 -0.003 0.000 0.225 33 G C -1.900 173.002 174.900 0.003 0.000 1.015 33 G CA 0.414 45.512 45.100 -0.003 0.000 0.716 33 G HN 0.079 8.362 8.290 -0.012 0.000 0.508 34 V N -7.011 112.908 119.914 0.007 0.000 3.236 34 V HA 0.726 4.966 4.120 -0.002 -0.120 0.287 34 V C -3.018 173.091 176.094 0.024 0.000 1.491 34 V CA -1.978 60.329 62.300 0.012 0.000 1.037 34 V CB 2.795 34.633 31.823 0.024 0.000 1.160 34 V HN -0.688 7.417 8.190 0.008 0.090 0.453 35 L N 1.435 122.668 121.223 0.016 0.000 2.431 35 L HA 0.937 5.501 4.340 0.066 -0.184 0.266 35 L C -2.612 174.280 176.870 0.037 0.000 0.978 35 L CA -1.069 53.791 54.840 0.033 0.000 0.822 35 L CB 4.095 46.169 42.059 0.024 0.000 1.310 35 L HN 0.782 8.906 8.230 -0.008 0.101 0.409 36 L N 4.637 125.908 121.223 0.080 0.000 2.333 36 L HA 0.667 5.191 4.340 0.119 -0.113 0.269 36 L C -1.196 175.684 176.870 0.016 0.000 1.010 36 L CA -0.821 54.085 54.840 0.111 0.000 0.818 36 L CB 4.283 46.507 42.059 0.274 0.000 1.306 36 L HN 1.145 9.305 8.230 0.090 0.124 0.430 37 I N -1.080 119.413 120.570 -0.127 0.000 2.569 37 I HA 0.494 4.858 4.170 -0.020 -0.205 0.290 37 I C -1.714 174.238 176.117 -0.275 0.000 1.088 37 I CA -0.670 60.556 61.300 -0.123 0.000 1.047 37 I CB 3.400 41.345 38.000 -0.092 0.000 1.237 37 I HN 0.451 8.546 8.210 -0.191 0.000 0.421 38 Y N 4.562 124.961 120.300 0.164 0.000 2.477 38 Y HA 0.347 5.092 4.550 0.195 -0.077 0.347 38 Y C 0.459 176.474 175.900 0.192 0.000 0.981 38 Y CA -1.432 56.808 58.100 0.232 0.000 1.033 38 Y CB 3.202 41.886 38.460 0.374 0.000 1.245 38 Y HN 1.185 9.532 8.280 0.351 0.143 0.455 39 K N 0.920 121.501 120.400 0.301 0.000 2.074 39 K HA -0.392 4.056 4.320 0.212 0.000 0.209 39 K C 0.216 177.024 176.600 0.347 0.000 1.048 39 K CA 3.943 60.382 56.287 0.253 0.000 0.926 39 K CB 0.357 32.969 32.500 0.186 0.000 0.713 39 K HN 0.541 8.959 8.250 0.281 0.000 0.444 40 T N -8.183 106.572 114.554 0.335 0.000 2.711 40 T HA 0.065 4.735 4.350 0.533 0.000 0.302 40 T C -0.934 173.802 174.700 0.060 0.000 1.373 40 T CA -1.788 60.526 62.100 0.356 0.000 1.000 40 T CB 2.122 71.203 68.868 0.355 0.000 1.483 40 T HN -0.857 7.582 8.240 0.328 -0.001 0.499 41 Q N -0.353 119.389 119.800 -0.097 0.000 2.297 41 Q HA -0.020 3.914 4.340 -0.677 0.000 0.203 41 Q C 1.479 177.363 176.000 -0.194 0.000 0.931 41 Q CA 1.764 57.280 55.803 -0.478 0.000 0.885 41 Q CB 0.423 28.666 28.738 -0.825 0.000 0.991 41 Q HN 0.521 8.953 8.270 0.269 0.000 0.498 42 K N -0.012 120.367 120.400 -0.035 0.000 1.975 42 K HA -0.235 4.059 4.320 -0.042 0.000 0.224 42 K C 2.106 178.701 176.600 -0.007 0.000 1.038 42 K CA 1.968 58.246 56.287 -0.015 0.000 1.009 42 K CB -0.125 32.390 32.500 0.025 0.000 0.750 42 K HN -0.590 7.696 8.250 0.059 0.000 0.445 43 N N -2.232 116.490 118.700 0.036 0.000 2.022 43 N HA -0.173 4.588 4.740 0.036 0.000 0.194 43 N C 0.253 175.802 175.510 0.064 0.000 1.057 43 N CA 1.173 54.255 53.050 0.052 0.000 0.849 43 N CB 0.297 38.831 38.487 0.079 0.000 1.044 43 N HN -0.125 8.290 8.380 0.058 0.000 0.424 44 G N -1.025 107.844 108.800 0.116 0.000 2.643 44 G HA2 -0.163 4.125 3.960 0.272 0.000 0.280 44 G HA3 -0.163 3.838 3.960 0.068 0.000 0.280 44 G C -0.780 174.314 174.900 0.323 0.000 1.120 44 G CA 0.080 45.296 45.100 0.194 0.000 1.165 44 G HN -0.218 8.153 8.290 0.135 0.000 0.540 45 Q N -2.319 117.673 119.800 0.319 0.000 2.472 45 Q HA -0.127 4.370 4.340 0.261 0.000 0.208 45 Q C -0.266 175.997 176.000 0.438 0.000 0.958 45 Q CA -0.026 55.955 55.803 0.297 0.000 0.932 45 Q CB 0.364 29.215 28.738 0.188 0.000 1.007 45 Q HN -0.169 8.267 8.270 0.278 0.000 0.508 46 W N -3.066 118.421 121.300 0.311 0.000 3.078 46 W HA -0.550 3.978 4.660 -0.220 0.000 0.457 46 W C -1.672 174.820 176.519 -0.045 0.000 1.814 46 W CA 1.634 59.005 57.345 0.042 0.000 0.459 46 W CB -0.854 28.620 29.460 0.025 0.000 2.859 46 W HN -0.482 8.072 8.180 0.711 0.053 0.416 47 V N 1.943 121.376 119.914 -0.803 0.000 2.950 47 V HA 0.141 3.962 4.120 -0.499 0.000 0.231 47 V C -0.561 174.838 176.094 -1.159 0.000 1.205 47 V CA 0.460 62.338 62.300 -0.704 0.000 1.239 47 V CB 1.623 33.248 31.823 -0.330 0.000 1.050 47 V HN 0.552 8.032 8.190 -1.042 0.085 0.498 48 G N -3.258 104.824 108.800 -1.196 0.000 2.506 48 G HA2 0.211 3.421 3.960 -1.250 0.000 0.292 48 G HA3 0.211 4.031 3.960 -0.233 0.000 0.292 48 G C -3.442 171.453 174.900 -0.009 0.000 1.425 48 G CA 0.291 44.967 45.100 -0.707 0.000 0.788 48 G HN -0.705 6.995 8.290 -0.983 0.000 0.490 49 T N 1.167 115.938 114.554 0.361 0.000 2.876 49 T HA 0.710 5.304 4.350 0.185 -0.133 0.289 49 T C -0.851 173.882 174.700 0.054 0.000 1.014 49 T CA -0.761 61.509 62.100 0.283 0.000 0.986 49 T CB 2.879 71.984 68.868 0.397 0.000 1.021 49 T HN 0.120 8.640 8.240 0.467 0.000 0.458 50 V N 5.971 125.786 119.914 -0.164 0.000 2.513 50 V HA 0.346 4.268 4.120 -0.623 -0.176 0.299 50 V C -1.542 174.449 176.094 -0.172 0.000 1.035 50 V CA -1.756 60.304 62.300 -0.399 0.000 0.889 50 V CB 2.593 34.096 31.823 -0.533 0.000 0.988 50 V HN 1.291 9.298 8.190 -0.082 0.133 0.440 51 L N 4.632 125.758 121.223 -0.161 0.000 2.307 51 L HA 0.166 4.489 4.340 -0.029 0.000 0.282 51 L C -0.439 176.407 176.870 -0.041 0.000 1.051 51 L CA -0.593 54.213 54.840 -0.057 0.000 0.804 51 L CB 0.880 42.927 42.059 -0.019 0.000 1.197 51 L HN 0.473 8.434 8.230 -0.240 0.125 0.431 52 L N -0.133 121.085 121.223 -0.009 0.000 3.096 52 L HA 0.414 4.758 4.340 0.007 0.000 0.272 52 L C 0.301 177.182 176.870 0.019 0.000 1.311 52 L CA -1.284 53.557 54.840 0.001 0.000 0.943 52 L CB -1.143 40.909 42.059 -0.011 0.000 1.348 52 L HN -0.350 7.878 8.230 -0.004 0.000 0.562 53 N N 1.843 120.580 118.700 0.062 0.000 2.137 53 N HA -0.326 4.439 4.740 0.041 0.000 0.190 53 N C -0.069 175.467 175.510 0.043 0.000 1.017 53 N CA 2.991 56.086 53.050 0.074 0.000 0.859 53 N CB 0.191 38.758 38.487 0.133 0.000 1.002 53 N HN 0.368 8.744 8.380 0.080 0.053 0.428 54 A N -4.745 118.079 122.820 0.007 0.000 2.942 54 A HA 0.126 4.385 4.320 -0.101 0.000 0.229 54 A C -1.876 175.512 177.584 -0.328 0.000 1.326 54 A CA -0.843 51.112 52.037 -0.137 0.000 1.355 54 A CB -0.302 18.622 19.000 -0.126 0.000 1.231 54 A HN -0.033 8.145 8.150 0.058 0.007 0.851 55 C N -0.714 118.455 119.300 -0.219 0.000 2.351 55 C HA 0.474 4.737 4.460 -0.463 -0.081 0.359 55 C C -0.745 174.083 174.990 -0.270 0.000 1.193 55 C CA -1.660 57.186 59.018 -0.286 0.000 2.270 55 C CB 2.175 29.834 27.740 -0.134 0.000 2.369 55 C HN -0.271 7.889 8.230 -0.116 0.000 0.553 56 E N -0.609 119.349 120.200 -0.402 0.000 2.378 56 E HA 0.379 4.630 4.350 -0.164 0.000 0.265 56 E C -2.082 174.422 176.600 -0.160 0.000 0.932 56 E CA -1.613 54.617 56.400 -0.284 0.000 0.795 56 E CB 4.972 34.477 29.700 -0.325 0.000 1.296 56 E HN -0.229 7.749 8.360 -0.637 0.000 0.438 57 I N -0.439 120.134 120.570 0.005 0.000 2.474 57 I HA 0.303 4.788 4.170 0.236 -0.173 0.294 57 I C 0.182 176.415 176.117 0.193 0.000 1.005 57 I CA -0.485 60.913 61.300 0.162 0.000 1.113 57 I CB 2.733 40.836 38.000 0.172 0.000 1.289 57 I HN 0.295 8.502 8.210 -0.005 0.000 0.436 58 I N 1.550 122.284 120.570 0.273 0.000 3.883 58 I HA 0.305 4.583 4.170 0.181 0.000 0.305 58 I C -0.396 175.812 176.117 0.151 0.000 1.247 58 I CA -1.087 60.343 61.300 0.217 0.000 1.350 58 I CB 1.516 39.667 38.000 0.252 0.000 1.194 58 I HN 0.018 8.426 8.210 0.331 0.000 0.441 59 E N -1.837 118.481 120.200 0.198 0.000 8.643 59 E HA -0.374 4.121 4.350 0.242 0.000 0.478 59 E C -1.687 174.910 176.600 -0.005 0.000 1.175 59 E CA 0.647 57.108 56.400 0.101 0.000 2.097 59 E CB 0.130 29.828 29.700 -0.002 0.000 1.001 59 E HN -0.256 8.282 8.360 0.297 0.000 0.262 60 R N 2.129 122.555 120.500 -0.123 0.000 2.857 60 R HA 0.367 4.648 4.340 -0.098 0.000 0.216 60 R C -2.118 174.069 176.300 -0.189 0.000 1.555 60 R CA -0.579 55.454 56.100 -0.111 0.000 1.408 60 R CB 0.812 31.093 30.300 -0.032 0.000 1.553 60 R HN 0.758 8.765 8.270 -0.257 0.109 0.708 61 P HA 0.142 4.462 4.420 -0.289 -0.074 0.237 61 P C -1.304 175.929 177.300 -0.112 0.000 1.178 61 P CA -0.011 62.920 63.100 -0.283 0.000 0.766 61 P CB 0.433 31.929 31.700 -0.339 0.000 0.876 62 S N -2.784 112.865 115.700 -0.084 0.000 3.639 62 S HA -0.422 4.026 4.470 -0.037 0.000 0.692 62 S C 1.044 175.626 174.600 -0.029 0.000 2.071 62 S CA 0.917 59.093 58.200 -0.040 0.000 2.168 62 S CB 0.565 63.754 63.200 -0.017 0.000 0.330 62 S HN -0.515 7.678 8.310 -0.098 0.058 1.393 63 K N 1.222 121.613 120.400 -0.015 0.000 1.981 63 K HA -0.257 4.059 4.320 -0.008 0.000 0.228 63 K C 0.392 176.989 176.600 -0.004 0.000 1.050 63 K CA 2.114 58.396 56.287 -0.007 0.000 1.001 63 K CB 0.275 32.773 32.500 -0.003 0.000 0.738 63 K HN 0.060 8.303 8.250 -0.011 0.000 0.447 64 K N -1.019 119.380 120.400 -0.002 0.000 2.616 64 K HA 0.112 4.435 4.320 0.005 0.000 0.241 64 K C -1.109 175.489 176.600 -0.005 0.000 0.961 64 K CA -0.272 56.016 56.287 0.001 0.000 0.942 64 K CB -0.521 31.981 32.500 0.005 0.000 1.153 64 K HN -0.340 7.910 8.250 -0.001 0.000 0.452 65 D N 2.932 123.326 120.400 -0.010 0.000 3.171 65 D HA 0.005 4.624 4.640 -0.035 0.000 0.240 65 D C 0.731 177.014 176.300 -0.028 0.000 1.432 65 D CA 0.649 54.630 54.000 -0.032 0.000 0.892 65 D CB 0.565 41.341 40.800 -0.040 0.000 1.499 65 D HN 0.076 8.444 8.370 -0.002 0.000 0.597 66 G N 2.972 111.774 108.800 0.002 0.000 2.699 66 G HA2 -0.310 3.688 3.960 0.064 0.000 0.347 66 G HA3 -0.310 3.666 3.960 0.027 0.000 0.347 66 G C -1.613 173.383 174.900 0.159 0.000 1.225 66 G CA 0.984 46.117 45.100 0.055 0.000 0.973 66 G HN 0.053 8.343 8.290 0.001 0.000 0.551 67 F N 0.327 120.268 119.950 -0.015 0.000 2.654 67 F HA 0.265 4.818 4.527 0.043 0.000 0.314 67 F C -3.218 172.632 175.800 0.084 0.000 1.116 67 F CA -1.036 56.987 58.000 0.038 0.000 1.017 67 F CB 2.769 41.798 39.000 0.049 0.000 1.285 67 F HN -0.021 8.379 8.300 0.166 0.000 0.448 68 C N 3.361 122.618 119.300 -0.072 0.000 3.323 68 C HA 0.388 5.185 4.460 0.562 0.000 0.324 68 C C -2.237 172.865 174.990 0.188 0.000 1.428 68 C CA -1.504 57.643 59.018 0.215 0.000 1.368 68 C CB 4.214 32.005 27.740 0.084 0.000 1.731 68 C HN 0.210 8.102 8.230 -0.563 0.000 0.455 69 F N -3.340 116.634 119.950 0.041 0.000 2.831 69 F HA 0.428 4.911 4.527 -0.032 0.024 0.318 69 F C -2.907 172.965 175.800 0.120 0.000 1.174 69 F CA -1.809 56.224 58.000 0.056 0.000 0.918 69 F CB 2.391 41.488 39.000 0.162 0.000 1.364 69 F HN 0.090 8.391 8.300 0.001 0.000 0.475 70 K N 0.256 120.760 120.400 0.173 0.000 2.535 70 K HA 0.329 4.795 4.320 -0.036 -0.167 0.250 70 K C -2.412 174.376 176.600 0.312 0.000 0.948 70 K CA -1.030 55.333 56.287 0.128 0.000 0.796 70 K CB 3.401 35.971 32.500 0.115 0.000 1.216 70 K HN 0.020 8.483 8.250 0.356 0.000 0.432 71 L N 7.550 128.921 121.223 0.247 0.000 2.294 71 L HA 0.883 5.577 4.340 0.219 -0.224 0.283 71 L C -1.905 175.114 176.870 0.247 0.000 1.015 71 L CA -1.196 53.778 54.840 0.222 0.000 0.831 71 L CB 1.701 43.858 42.059 0.164 0.000 1.217 71 L HN -0.220 8.092 8.230 0.136 0.000 0.420 72 F N 2.999 123.012 119.950 0.105 0.000 2.639 72 F HA 0.661 5.470 4.527 0.140 -0.198 0.339 72 F C -2.306 173.560 175.800 0.109 0.000 1.071 72 F CA -3.876 54.199 58.000 0.125 0.000 0.994 72 F CB 2.950 42.028 39.000 0.130 0.000 1.341 72 F HN -0.343 7.924 8.300 -0.056 0.000 0.498 73 H N 0.777 119.930 119.070 0.138 0.000 2.476 73 H HA 0.466 4.929 4.556 -0.154 0.000 0.328 73 H C -0.433 174.982 175.328 0.144 0.000 1.073 73 H CA -2.286 53.769 56.048 0.012 0.000 1.229 73 H CB 2.820 32.607 29.762 0.041 0.000 1.432 73 H HN 0.493 9.064 8.280 0.486 0.000 0.477 74 P HA -0.013 4.571 4.420 0.272 0.000 0.220 74 P C -0.530 176.859 177.300 0.149 0.000 1.152 74 P CA 1.349 64.495 63.100 0.077 0.000 0.812 74 P CB 0.588 32.246 31.700 -0.070 0.000 0.792 75 L N -3.339 118.014 121.223 0.217 0.000 2.737 75 L HA 0.216 4.658 4.340 0.170 0.000 0.236 75 L C -0.940 176.123 176.870 0.322 0.000 1.219 75 L CA -1.095 53.918 54.840 0.287 0.000 1.021 75 L CB -1.076 41.153 42.059 0.283 0.000 1.291 75 L HN -0.754 7.518 8.230 0.071 0.000 0.470 76 E N -0.805 119.591 120.200 0.326 0.000 2.497 76 E HA -0.480 4.010 4.350 0.233 0.000 0.223 76 E C -1.268 175.366 176.600 0.057 0.000 1.892 76 E CA 1.123 57.640 56.400 0.195 0.000 0.805 76 E CB -1.536 28.242 29.700 0.130 0.000 0.957 76 E HN -0.555 7.827 8.360 0.340 0.181 0.326 77 Q N 0.349 120.093 119.800 -0.094 0.000 2.943 77 Q HA 0.322 4.577 4.340 -0.141 0.000 0.328 77 Q C -1.515 174.393 176.000 -0.155 0.000 0.934 77 Q CA -1.584 54.047 55.803 -0.287 0.000 0.782 77 Q CB 4.719 32.986 28.738 -0.786 0.000 1.470 77 Q HN 0.098 8.370 8.270 0.003 0.000 0.503 78 S N -0.673 114.952 115.700 -0.126 0.000 2.404 78 S HA 0.320 4.835 4.470 0.076 0.000 0.309 78 S C 1.173 175.768 174.600 -0.008 0.000 1.076 78 S CA -0.640 57.569 58.200 0.014 0.000 1.095 78 S CB 0.209 63.445 63.200 0.060 0.000 0.972 78 S HN 0.199 8.415 8.310 -0.157 0.000 0.484 79 I N -0.093 120.465 120.570 -0.020 0.000 3.425 79 I HA 0.249 4.339 4.170 -0.133 0.000 0.298 79 I C -1.975 173.848 176.117 -0.489 0.000 1.278 79 I CA -0.459 60.715 61.300 -0.211 0.000 1.475 79 I CB -1.062 36.796 38.000 -0.236 0.000 1.283 79 I HN 0.111 8.350 8.210 0.048 0.000 0.540 80 W N 0.315 121.599 121.300 -0.027 0.000 3.274 80 W HA 0.408 5.286 4.660 -0.016 -0.227 0.327 80 W C -1.564 174.959 176.519 0.006 0.000 1.172 80 W CA -1.443 55.889 57.345 -0.021 0.000 1.217 80 W CB 4.327 33.757 29.460 -0.051 0.000 1.376 80 W HN -0.464 7.693 8.180 0.119 0.094 0.507 81 A N 2.726 125.711 122.820 0.276 0.000 2.425 81 A HA 0.141 4.543 4.320 0.135 0.000 0.249 81 A C 0.405 178.110 177.584 0.201 0.000 1.084 81 A CA -0.119 52.037 52.037 0.199 0.000 0.781 81 A CB 1.029 20.149 19.000 0.200 0.000 1.019 81 A HN -0.163 8.183 8.150 0.326 0.000 0.490 82 V N -1.263 118.731 119.914 0.134 0.000 2.469 82 V HA -0.381 3.799 4.120 0.100 0.000 0.251 82 V C 0.122 176.295 176.094 0.132 0.000 1.064 82 V CA 2.385 64.749 62.300 0.107 0.000 1.066 82 V CB -0.153 31.711 31.823 0.068 0.000 0.667 82 V HN 0.238 8.491 8.190 0.105 0.000 0.461 83 K N -3.288 117.204 120.400 0.154 0.000 2.221 83 K HA 0.121 4.623 4.320 0.213 -0.054 0.294 83 K C -0.709 176.063 176.600 0.286 0.000 0.960 83 K CA -0.928 55.464 56.287 0.175 0.000 1.024 83 K CB 1.608 34.144 32.500 0.061 0.000 3.406 83 K HN -0.533 7.789 8.250 0.138 0.011 1.152 84 G N -3.585 105.191 108.800 -0.040 0.000 3.107 84 G HA2 0.390 4.453 3.960 0.170 0.000 0.233 84 G HA3 0.390 3.256 3.960 -1.824 0.000 0.233 84 G C -1.203 173.434 174.900 -0.439 0.000 1.168 84 G CA -0.233 44.585 45.100 -0.469 0.000 0.801 84 G HN -0.238 8.037 8.290 -0.122 -0.058 0.605 85 P HA 0.012 4.319 4.420 -0.190 0.000 0.214 85 P C -0.209 176.943 177.300 -0.247 0.000 1.162 85 P CA 1.328 64.228 63.100 -0.334 0.000 0.871 85 P CB 0.323 31.864 31.700 -0.264 0.000 0.783 86 K N -1.434 118.779 120.400 -0.311 0.000 2.994 86 K HA 0.137 4.383 4.320 -0.123 0.000 0.231 86 K C -0.343 176.163 176.600 -0.157 0.000 1.174 86 K CA -1.078 55.102 56.287 -0.178 0.000 1.221 86 K CB -1.087 31.334 32.500 -0.133 0.000 1.166 86 K HN -0.254 7.709 8.250 -0.479 0.000 0.453 87 G N -0.333 108.369 108.800 -0.163 0.000 2.369 87 G HA2 -0.347 3.565 3.960 -0.080 0.000 0.286 87 G HA3 -0.347 3.578 3.960 -0.059 0.000 0.286 87 G C -0.967 173.888 174.900 -0.075 0.000 0.938 87 G CA 0.779 45.823 45.100 -0.095 0.000 1.271 87 G HN -0.377 7.712 8.290 -0.184 0.090 0.488 88 E N -0.852 119.280 120.200 -0.113 0.000 2.256 88 E HA 0.101 4.466 4.350 0.026 0.000 0.268 88 E C -0.847 175.864 176.600 0.184 0.000 0.877 88 E CA -1.468 54.935 56.400 0.006 0.000 0.757 88 E CB 2.543 32.237 29.700 -0.010 0.000 1.183 88 E HN -0.498 7.801 8.360 -0.238 -0.082 0.418 89 A N 4.920 127.844 122.820 0.173 0.000 1.870 89 A HA -0.269 4.150 4.320 0.165 0.000 0.219 89 A C -0.356 177.413 177.584 0.308 0.000 1.224 89 A CA 2.374 54.522 52.037 0.186 0.000 0.650 89 A CB 0.063 19.120 19.000 0.096 0.000 0.836 89 A HN 0.319 8.537 8.150 0.112 0.000 0.454 90 V N -5.494 114.611 119.914 0.317 0.000 3.147 90 V HA 0.112 4.274 4.120 0.069 0.000 0.306 90 V C -0.417 175.891 176.094 0.356 0.000 1.209 90 V CA -1.017 61.405 62.300 0.204 0.000 1.023 90 V CB 2.322 34.104 31.823 -0.069 0.000 1.059 90 V HN -0.869 7.472 8.190 0.253 0.000 0.435 91 G N 2.932 111.860 108.800 0.213 0.000 2.615 91 G HA2 0.120 4.365 3.960 0.474 0.000 0.213 91 G HA3 0.120 4.694 3.960 0.540 -0.289 0.213 91 G C -0.703 174.269 174.900 0.120 0.000 1.215 91 G CA 0.892 46.223 45.100 0.384 0.000 0.843 91 G HN 0.554 8.608 8.290 -0.395 0.000 0.571 92 S N -1.645 114.046 115.700 -0.016 0.000 2.677 92 S HA 0.142 4.620 4.470 0.014 0.000 0.304 92 S C -1.089 173.458 174.600 -0.088 0.000 1.108 92 S CA -0.901 57.285 58.200 -0.023 0.000 0.944 92 S CB 1.839 65.040 63.200 0.002 0.000 1.127 92 S HN -0.737 7.490 8.310 -0.138 0.000 0.511 93 I N 1.201 121.733 120.570 -0.063 0.000 2.460 93 I HA 0.336 4.432 4.170 -0.124 0.000 0.277 93 I C -0.363 175.709 176.117 -0.075 0.000 1.057 93 I CA -0.541 60.708 61.300 -0.085 0.000 1.179 93 I CB -1.254 36.707 38.000 -0.065 0.000 1.329 93 I HN 0.276 8.466 8.210 -0.034 0.000 0.478 94 T N 5.124 119.620 114.554 -0.097 0.000 2.735 94 T HA 0.163 4.480 4.350 -0.055 0.000 0.262 94 T C -1.043 173.600 174.700 -0.094 0.000 0.955 94 T CA -1.722 60.332 62.100 -0.076 0.000 1.022 94 T CB 1.786 70.618 68.868 -0.060 0.000 1.455 94 T HN 0.085 8.245 8.240 -0.133 0.000 0.583 95 Q N 1.695 121.446 119.800 -0.081 0.000 2.427 95 Q HA -0.071 4.219 4.340 -0.083 0.000 0.310 95 Q C -1.392 174.533 176.000 -0.126 0.000 1.167 95 Q CA -0.360 55.387 55.803 -0.092 0.000 0.991 95 Q CB -0.633 28.054 28.738 -0.085 0.000 1.287 95 Q HN 0.110 8.342 8.270 -0.062 0.000 0.443 96 P HA 0.042 4.351 4.420 -0.185 0.000 0.276 96 P C -1.610 175.588 177.300 -0.169 0.000 1.252 96 P CA -0.135 62.873 63.100 -0.155 0.000 0.802 96 P CB 0.511 32.137 31.700 -0.123 0.000 1.035 97 L N -4.381 116.704 121.223 -0.230 0.000 2.341 97 L HA 0.507 4.763 4.340 -0.139 0.000 0.254 97 L C -1.755 174.976 176.870 -0.232 0.000 1.040 97 L CA -3.017 51.694 54.840 -0.217 0.000 0.837 97 L CB -1.274 40.618 42.059 -0.278 0.000 1.425 97 L HN -0.154 7.910 8.230 -0.277 0.000 0.414 98 P HA 0.442 4.728 4.420 -0.224 0.000 0.312 98 P C -1.718 175.587 177.300 0.008 0.000 1.307 98 P CA -0.324 62.607 63.100 -0.282 0.000 0.738 98 P CB 1.646 32.688 31.700 -1.095 0.000 1.422 99 S N -3.515 112.245 115.700 0.101 0.000 3.113 99 S HA 0.020 4.812 4.470 0.538 0.000 0.265 99 S C 1.305 176.077 174.600 0.286 0.000 1.079 99 S CA 1.694 60.075 58.200 0.303 0.000 0.892 99 S CB 0.452 63.706 63.200 0.089 0.000 0.880 99 S HN -0.023 8.254 8.310 -0.055 0.000 0.444 100 S N 0.926 116.727 115.700 0.169 0.000 2.384 100 S HA 0.145 4.715 4.470 0.166 0.000 0.217 100 S C 0.347 175.076 174.600 0.214 0.000 1.041 100 S CA 1.342 59.661 58.200 0.198 0.000 0.948 100 S CB 0.380 63.726 63.200 0.243 0.000 0.872 100 S HN -0.122 8.274 8.310 0.144 0.000 0.512 101 Y N -2.696 117.698 120.300 0.157 0.000 2.496 101 Y HA 0.364 5.220 4.550 0.177 -0.200 0.325 101 Y C -2.049 173.897 175.900 0.076 0.000 1.271 101 Y CA -1.588 56.593 58.100 0.135 0.000 1.368 101 Y CB 1.795 40.318 38.460 0.105 0.000 1.415 101 Y HN -0.698 7.770 8.280 0.314 0.000 0.527 102 L N -0.469 120.833 121.223 0.133 0.000 2.737 102 L HA 0.185 4.375 4.340 -0.250 0.000 0.261 102 L C -1.265 175.620 176.870 0.025 0.000 0.949 102 L CA -1.621 53.178 54.840 -0.069 0.000 0.952 102 L CB 3.876 45.811 42.059 -0.207 0.000 1.337 102 L HN 0.071 8.537 8.230 0.394 0.000 0.430 103 I N 3.415 124.042 120.570 0.095 0.000 2.395 103 I HA 0.360 4.620 4.170 -0.136 -0.171 0.289 103 I C 0.035 176.072 176.117 -0.134 0.000 1.023 103 I CA -0.849 60.440 61.300 -0.018 0.000 1.350 103 I CB 0.008 38.077 38.000 0.115 0.000 1.409 103 I HN 0.173 8.476 8.210 0.155 0.000 0.507 104 I N 6.601 126.943 120.570 -0.380 0.000 3.042 104 I HA 0.407 4.567 4.170 -0.017 0.000 0.310 104 I C -2.043 174.062 176.117 -0.020 0.000 1.117 104 I CA -1.290 59.857 61.300 -0.256 0.000 1.003 104 I CB 4.882 42.622 38.000 -0.433 0.000 1.228 104 I HN -0.303 7.495 8.210 -0.687 0.000 0.443 105 R N -0.102 120.478 120.500 0.133 0.000 2.621 105 R HA 0.313 4.747 4.340 0.157 0.000 0.284 105 R C -2.086 174.251 176.300 0.062 0.000 0.998 105 R CA -1.278 54.872 56.100 0.083 0.000 0.895 105 R CB 4.216 34.379 30.300 -0.229 0.000 1.195 105 R HN 0.327 8.663 8.270 0.109 0.000 0.450 106 A N 5.514 128.401 122.820 0.111 0.000 2.312 106 A HA 0.568 4.876 4.320 -0.020 0.000 0.310 106 A C -1.142 176.473 177.584 0.052 0.000 1.139 106 A CA -1.647 50.427 52.037 0.060 0.000 0.886 106 A CB 2.316 21.381 19.000 0.107 0.000 1.350 106 A HN -0.202 8.065 8.150 0.194 0.000 0.479 107 T N -0.063 114.534 114.554 0.072 0.000 2.643 107 T HA -0.180 4.192 4.350 0.036 0.000 0.256 107 T C 0.341 175.067 174.700 0.043 0.000 1.061 107 T CA 3.643 65.779 62.100 0.059 0.000 1.163 107 T CB 0.604 69.527 68.868 0.090 0.000 0.865 107 T HN 0.455 8.756 8.240 0.103 0.000 0.407 108 S N -1.879 113.845 115.700 0.040 0.000 2.568 108 S HA 0.287 4.777 4.470 0.034 0.000 0.302 108 S C -0.399 174.180 174.600 -0.036 0.000 1.082 108 S CA -1.833 56.378 58.200 0.019 0.000 1.009 108 S CB 2.636 65.843 63.200 0.011 0.000 1.069 108 S HN -0.655 7.831 8.310 0.050 -0.146 0.500 109 E N 3.253 123.442 120.200 -0.018 0.000 2.136 109 E HA -0.382 3.888 4.350 -0.134 0.000 0.202 109 E C 1.752 178.104 176.600 -0.413 0.000 1.019 109 E CA 3.761 60.074 56.400 -0.146 0.000 0.819 109 E CB -0.058 29.683 29.700 0.069 0.000 0.739 109 E HN 0.736 9.119 8.360 0.038 0.000 0.458 110 S N -0.502 115.081 115.700 -0.196 0.000 2.354 110 S HA -0.329 4.020 4.470 -0.202 0.000 0.219 110 S C 1.464 175.945 174.600 -0.198 0.000 1.035 110 S CA 3.758 61.851 58.200 -0.179 0.000 1.037 110 S CB -1.048 62.101 63.200 -0.086 0.000 0.956 110 S HN 0.170 8.415 8.310 -0.102 0.004 0.428 111 D N 0.595 120.940 120.400 -0.092 0.000 2.137 111 D HA -0.317 4.338 4.640 0.023 0.000 0.189 111 D C 2.452 178.783 176.300 0.051 0.000 0.998 111 D CA 3.838 57.861 54.000 0.037 0.000 0.839 111 D CB -0.301 40.590 40.800 0.151 0.000 0.962 111 D HN -0.059 8.277 8.370 -0.056 0.000 0.446 112 G N -0.799 107.927 108.800 -0.122 0.000 2.476 112 G HA2 -0.400 3.603 3.960 0.071 0.000 0.218 112 G HA3 -0.400 3.344 3.960 -0.359 0.000 0.218 112 G C 1.433 175.989 174.900 -0.574 0.000 1.164 112 G CA 1.893 46.838 45.100 -0.259 0.000 0.768 112 G HN 0.076 8.276 8.290 -0.150 0.000 0.560 113 R N 1.422 121.363 120.500 -0.931 0.000 2.105 113 R HA -0.316 3.681 4.340 -0.571 0.000 0.239 113 R C 2.590 178.720 176.300 -0.282 0.000 1.135 113 R CA 3.556 59.298 56.100 -0.597 0.000 0.967 113 R CB -0.450 29.582 30.300 -0.448 0.000 0.861 113 R HN 0.491 7.957 8.270 -1.020 0.192 0.442 114 C N -1.058 118.097 119.300 -0.243 0.000 2.475 114 C HA -0.245 4.098 4.460 -0.195 0.000 0.279 114 C C 1.815 176.656 174.990 -0.247 0.000 1.322 114 C CA 3.980 62.864 59.018 -0.223 0.000 1.734 114 C CB -0.292 27.306 27.740 -0.236 0.000 2.005 114 C HN 0.322 8.281 8.230 -0.243 0.125 0.495 115 W N 1.251 122.387 121.300 -0.273 0.000 2.381 115 W HA -0.344 4.206 4.660 -0.183 0.000 0.321 115 W C 2.321 178.604 176.519 -0.394 0.000 1.196 115 W CA 3.692 60.868 57.345 -0.281 0.000 1.304 115 W CB -0.145 29.166 29.460 -0.248 0.000 1.166 115 W HN 0.325 8.304 8.180 0.011 0.208 0.473 116 M N -3.167 116.186 119.600 -0.411 0.000 2.346 116 M HA -0.422 3.703 4.480 -0.593 0.000 0.263 116 M C 1.740 177.951 176.300 -0.149 0.000 1.064 116 M CA 3.647 58.666 55.300 -0.470 0.000 1.083 116 M CB -0.821 31.540 32.600 -0.398 0.000 1.399 116 M HN 0.809 8.709 8.290 -0.465 0.111 0.435 117 D N 1.170 121.489 120.400 -0.135 0.000 2.154 117 D HA -0.052 4.702 4.640 -0.061 -0.151 0.211 117 D C 2.137 178.379 176.300 -0.097 0.000 0.977 117 D CA 2.357 56.300 54.000 -0.095 0.000 0.869 117 D CB 0.166 40.901 40.800 -0.108 0.000 1.022 117 D HN -0.665 7.454 8.370 -0.168 0.150 0.461 118 A N 1.159 123.895 122.820 -0.140 0.000 1.903 118 A HA -0.422 3.818 4.320 -0.133 0.000 0.219 118 A C 1.911 179.442 177.584 -0.087 0.000 1.191 118 A CA 3.373 55.321 52.037 -0.148 0.000 0.638 118 A CB -0.489 18.354 19.000 -0.261 0.000 0.823 118 A HN 0.575 8.487 8.150 -0.181 0.130 0.451 119 L N -2.142 119.056 121.223 -0.043 0.000 1.963 119 L HA -0.606 3.750 4.340 0.027 0.000 0.220 119 L C 2.159 179.024 176.870 -0.009 0.000 1.076 119 L CA 3.735 58.587 54.840 0.019 0.000 0.772 119 L CB -0.299 41.822 42.059 0.104 0.000 0.892 119 L HN 0.579 8.676 8.230 -0.044 0.106 0.435 120 E N -2.398 117.791 120.200 -0.019 0.000 2.147 120 E HA -0.380 3.950 4.350 -0.032 0.000 0.199 120 E C 2.883 179.459 176.600 -0.039 0.000 1.005 120 E CA 2.973 59.355 56.400 -0.030 0.000 0.810 120 E CB -0.303 29.380 29.700 -0.027 0.000 0.736 120 E HN -0.601 7.747 8.360 -0.020 0.000 0.460 121 L N -2.307 118.888 121.223 -0.046 0.000 2.023 121 L HA -0.299 4.015 4.340 -0.044 0.000 0.205 121 L C 1.301 178.144 176.870 -0.044 0.000 1.073 121 L CA 2.150 56.961 54.840 -0.049 0.000 0.745 121 L CB -0.421 41.602 42.059 -0.061 0.000 0.900 121 L HN -0.838 7.250 8.230 -0.053 0.110 0.435 122 A N -1.293 121.500 122.820 -0.046 0.000 1.870 122 A HA -0.398 3.897 4.320 -0.041 0.000 0.219 122 A C 2.618 180.186 177.584 -0.028 0.000 1.224 122 A CA 2.900 54.915 52.037 -0.036 0.000 0.650 122 A CB -0.077 18.906 19.000 -0.028 0.000 0.836 122 A HN 0.297 8.287 8.150 -0.053 0.128 0.454 123 L N -5.394 115.813 121.223 -0.026 0.000 2.081 123 L HA -0.196 4.239 4.340 -0.019 -0.107 0.212 123 L C 2.078 178.929 176.870 -0.032 0.000 1.080 123 L CA 2.775 57.598 54.840 -0.028 0.000 0.754 123 L CB -0.822 41.212 42.059 -0.041 0.000 0.893 123 L HN -0.189 8.027 8.230 -0.024 0.000 0.433 124 K N -2.898 117.480 120.400 -0.036 0.000 2.476 124 K HA -0.009 4.291 4.320 -0.034 0.000 0.196 124 K C 0.056 176.639 176.600 -0.029 0.000 1.025 124 K CA 0.589 56.855 56.287 -0.034 0.000 1.138 124 K CB -0.338 32.140 32.500 -0.037 0.000 0.860 124 K HN -0.538 7.569 8.250 -0.038 0.120 0.515 125 S N -1.790 113.894 115.700 -0.028 0.000 2.524 125 S HA 0.088 4.543 4.470 -0.026 0.000 0.222 125 S C -0.588 174.001 174.600 -0.019 0.000 1.040 125 S CA 0.353 58.538 58.200 -0.026 0.000 0.915 125 S CB 1.500 64.682 63.200 -0.031 0.000 0.831 125 S HN 0.275 8.328 8.310 -0.027 0.240 0.492 126 G N 1.523 110.314 108.800 -0.016 0.000 2.856 126 G HA2 -0.285 3.672 3.960 -0.006 0.000 0.674 126 G HA3 -0.285 3.670 3.960 -0.009 0.000 0.674 126 G C -3.134 171.761 174.900 -0.008 0.000 1.519 126 G CA -0.707 44.388 45.100 -0.009 0.000 0.940 126 G HN -0.772 7.507 8.290 -0.018 0.000 0.564 127 P HA 0.003 4.590 4.420 -0.002 -0.169 0.252 127 P C -0.700 176.598 177.300 -0.003 0.000 1.727 127 P CA -0.722 62.377 63.100 -0.001 0.000 1.134 127 P CB -0.571 31.131 31.700 0.003 0.000 1.876 128 S N 2.015 117.711 115.700 -0.006 0.000 3.341 128 S HA -0.363 4.101 4.470 -0.010 0.000 0.414 128 S C -0.865 173.731 174.600 -0.006 0.000 0.869 128 S CA 1.315 59.511 58.200 -0.007 0.000 1.349 128 S CB -1.056 62.141 63.200 -0.006 0.000 0.938 128 S HN 0.059 8.346 8.310 -0.009 0.018 0.615 129 S N 1.745 117.441 115.700 -0.008 0.000 2.687 129 S HA 0.107 4.574 4.470 -0.005 0.000 0.283 129 S C 0.174 174.769 174.600 -0.007 0.000 1.170 129 S CA 0.042 58.238 58.200 -0.006 0.000 1.008 129 S CB 1.490 64.686 63.200 -0.007 0.000 1.026 129 S HN 0.259 8.563 8.310 -0.010 0.000 0.541 130 G N 0.000 108.796 108.800 -0.006 0.000 5.446 130 G HA2 0.000 nan 3.960 nan 0.000 0.244 130 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 130 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 130 G HN 0.000 8.287 8.290 -0.005 0.000 0.925