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 1v89_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPIK MGWLKKQRSI VKNWQQRYFV LRAQQLYYYK DEEDTKPQGC DATA SEQUENCE MYLPGCTIKE IATNPEEAGK FVFEIIPASW DQNRMGQDSY VLMASSQAEM DATA SEQUENCE EEWVKFLRRV AGSGPSSG 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 3.970 3.960 0.017 0.000 0.244 1 G C 0.000 174.912 174.900 0.020 0.000 0.946 1 G CA 0.000 45.110 45.100 0.017 0.000 0.502 2 S N 0.135 115.847 115.700 0.021 0.000 2.537 2 S HA 0.342 4.826 4.470 0.024 0.000 0.301 2 S C -0.727 173.888 174.600 0.026 0.000 1.092 2 S CA -0.256 57.958 58.200 0.022 0.000 1.048 2 S CB 1.121 64.332 63.200 0.019 0.000 1.053 2 S HN -0.109 8.213 8.310 0.019 0.000 0.501 3 S N 3.893 119.611 115.700 0.030 0.000 2.440 3 S HA 0.129 4.618 4.470 0.031 0.000 0.142 3 S C 0.492 175.112 174.600 0.033 0.000 1.578 3 S CA -0.089 58.131 58.200 0.034 0.000 1.260 3 S CB 0.328 63.554 63.200 0.044 0.000 1.407 3 S HN 0.212 8.540 8.310 0.030 0.000 0.392 4 G N 2.835 111.650 108.800 0.025 0.000 2.624 4 G HA2 0.172 4.146 3.960 0.023 0.000 0.216 4 G HA3 0.172 4.142 3.960 0.017 0.000 0.216 4 G C -0.527 174.384 174.900 0.018 0.000 1.274 4 G CA 0.180 45.292 45.100 0.021 0.000 0.856 4 G HN 0.012 8.315 8.290 0.022 0.000 0.555 5 S N -1.372 114.336 115.700 0.015 0.000 2.569 5 S HA 0.242 4.718 4.470 0.010 0.000 0.280 5 S C -1.149 173.457 174.600 0.011 0.000 1.111 5 S CA -0.358 57.848 58.200 0.010 0.000 0.887 5 S CB 1.232 64.435 63.200 0.004 0.000 1.095 5 S HN -0.262 8.057 8.310 0.014 0.000 0.476 6 S N 2.173 117.878 115.700 0.008 0.000 6.297 6 S HA 0.070 4.544 4.470 0.007 0.000 0.089 6 S C -0.873 173.729 174.600 0.005 0.000 1.226 6 S CA 0.278 58.483 58.200 0.008 0.000 1.326 6 S CB 0.081 63.289 63.200 0.014 0.000 1.661 6 S HN 0.233 8.546 8.310 0.005 0.000 0.504 7 G N 2.148 110.952 108.800 0.007 0.000 2.346 7 G HA2 -0.080 3.877 3.960 -0.006 0.000 0.294 7 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.294 7 G C -3.182 171.727 174.900 0.014 0.000 1.294 7 G CA -0.589 44.513 45.100 0.003 0.000 0.962 7 G HN -0.435 7.863 8.290 0.014 0.000 0.508 8 P HA 0.332 4.848 4.420 0.056 -0.062 0.289 8 P C -1.804 175.473 177.300 -0.038 0.000 1.299 8 P CA -0.423 62.691 63.100 0.023 0.000 0.766 8 P CB 1.276 33.002 31.700 0.044 0.000 1.226 9 I N -1.983 118.518 120.570 -0.115 0.000 3.673 9 I HA 0.104 4.172 4.170 -0.170 0.000 0.281 9 I C -0.377 175.407 176.117 -0.556 0.000 1.182 9 I CA 0.428 61.562 61.300 -0.277 0.000 1.391 9 I CB 2.025 39.871 38.000 -0.256 0.000 1.383 9 I HN 0.609 8.656 8.210 -0.090 0.108 0.456 10 K N 0.029 120.051 120.400 -0.631 0.000 2.427 10 K HA 0.223 4.123 4.320 -0.699 0.000 0.252 10 K C -2.303 173.995 176.600 -0.503 0.000 0.931 10 K CA -0.594 55.172 56.287 -0.870 0.000 0.793 10 K CB 2.481 34.046 32.500 -1.559 0.000 1.211 10 K HN -0.770 7.230 8.250 -0.416 0.000 0.426 11 M N 1.414 120.873 119.600 -0.235 0.000 2.484 11 M HA 0.609 5.645 4.480 0.688 -0.143 0.289 11 M C -0.642 176.008 176.300 0.583 0.000 1.206 11 M CA -0.659 54.859 55.300 0.364 0.000 0.892 11 M CB 4.389 37.200 32.600 0.352 0.000 1.712 11 M HN 0.205 8.328 8.290 -0.278 0.000 0.462 12 G N -0.350 109.059 108.800 1.014 0.000 2.387 12 G HA2 0.132 4.510 3.960 0.696 0.000 0.294 12 G HA3 0.132 4.584 3.960 0.820 0.000 0.294 12 G C -3.067 172.355 174.900 0.869 0.000 1.509 12 G CA 0.454 46.074 45.100 0.866 0.000 0.806 12 G HN 0.701 9.681 8.290 1.149 0.000 0.546 13 W N 0.780 122.335 121.300 0.426 0.000 2.437 13 W HA 0.360 5.509 4.660 0.499 -0.190 0.312 13 W C -0.582 176.087 176.519 0.249 0.000 1.242 13 W CA 0.137 57.692 57.345 0.350 0.000 1.340 13 W CB -0.119 29.451 29.460 0.182 0.000 1.327 13 W HN 0.211 8.846 8.180 0.759 0.000 0.476 14 L N 2.628 124.041 121.223 0.316 0.000 2.322 14 L HA 0.332 4.695 4.340 0.038 0.000 0.269 14 L C -1.103 175.795 176.870 0.048 0.000 1.012 14 L CA -1.651 53.170 54.840 -0.032 0.000 0.815 14 L CB 4.010 45.634 42.059 -0.725 0.000 1.295 14 L HN 0.497 8.998 8.230 0.451 0.000 0.438 15 K N 0.703 121.092 120.400 -0.019 0.000 2.263 15 K HA 0.239 4.855 4.320 0.183 -0.186 0.272 15 K C -1.524 175.188 176.600 0.186 0.000 1.033 15 K CA -0.880 55.486 56.287 0.132 0.000 0.884 15 K CB 1.108 33.665 32.500 0.094 0.000 1.107 15 K HN 0.332 8.524 8.250 -0.098 0.000 0.460 16 K N 6.405 126.869 120.400 0.107 0.000 2.235 16 K HA 0.542 4.980 4.320 -0.139 -0.201 0.266 16 K C -0.441 176.033 176.600 -0.210 0.000 0.980 16 K CA -1.904 54.315 56.287 -0.115 0.000 0.849 16 K CB 2.788 35.119 32.500 -0.282 0.000 1.098 16 K HN 0.496 8.704 8.250 0.102 0.103 0.445 17 Q N 8.211 127.726 119.800 -0.475 0.000 2.337 17 Q HA -0.038 3.948 4.340 -0.894 -0.182 0.270 17 Q C 0.219 175.944 176.000 -0.457 0.000 1.002 17 Q CA 1.439 56.794 55.803 -0.746 0.000 0.888 17 Q CB 0.970 29.116 28.738 -0.986 0.000 1.222 17 Q HN 0.301 8.293 8.270 -0.464 0.000 0.400 18 R N 4.685 124.957 120.500 -0.379 0.000 3.151 18 R HA -0.238 3.972 4.340 -0.217 0.000 0.283 18 R C 1.148 177.320 176.300 -0.214 0.000 1.140 18 R CA 1.079 57.033 56.100 -0.243 0.000 1.162 18 R CB 0.302 30.493 30.300 -0.182 0.000 1.121 18 R HN -0.291 7.724 8.270 -0.424 0.000 0.552 19 S N -0.150 115.467 115.700 -0.139 0.000 2.325 19 S HA -0.158 4.253 4.470 -0.099 0.000 0.214 19 S C 0.543 175.086 174.600 -0.094 0.000 1.031 19 S CA 2.660 60.802 58.200 -0.096 0.000 0.972 19 S CB 0.592 63.761 63.200 -0.052 0.000 0.908 19 S HN 0.085 8.326 8.310 -0.114 0.000 0.453 20 I N 1.428 121.948 120.570 -0.083 0.000 2.976 20 I HA 0.128 4.250 4.170 -0.080 0.000 0.328 20 I C -1.998 174.069 176.117 -0.083 0.000 1.396 20 I CA -0.406 60.851 61.300 -0.073 0.000 0.869 20 I CB -0.238 37.735 38.000 -0.044 0.000 2.156 20 I HN -0.404 7.760 8.210 -0.076 0.000 0.595 21 V N 1.278 121.119 119.914 -0.122 0.000 3.147 21 V HA 0.188 4.253 4.120 -0.090 0.000 0.306 21 V C -0.951 175.034 176.094 -0.182 0.000 1.209 21 V CA -1.830 60.397 62.300 -0.122 0.000 1.023 21 V CB 2.874 34.634 31.823 -0.105 0.000 1.059 21 V HN -0.729 7.366 8.190 -0.158 0.000 0.435 22 K N 1.675 121.988 120.400 -0.146 0.000 2.827 22 K HA 0.124 4.291 4.320 -0.255 0.000 0.222 22 K C -1.314 175.180 176.600 -0.177 0.000 1.114 22 K CA -0.489 55.696 56.287 -0.171 0.000 1.206 22 K CB -0.662 31.791 32.500 -0.079 0.000 1.035 22 K HN 0.205 8.396 8.250 -0.098 0.000 0.464 23 N N -1.782 116.773 118.700 -0.242 0.000 2.457 23 N HA -0.004 4.734 4.740 -0.004 0.000 0.290 23 N C -2.058 173.256 175.510 -0.326 0.000 1.232 23 N CA -1.099 51.865 53.050 -0.143 0.000 0.852 23 N CB 2.448 40.903 38.487 -0.053 0.000 1.313 23 N HN -0.494 7.637 8.380 -0.267 0.089 0.522 24 W N -2.091 119.184 121.300 -0.041 0.000 2.736 24 W HA 0.175 4.891 4.660 -0.085 -0.107 0.335 24 W C -0.930 175.570 176.519 -0.032 0.000 1.059 24 W CA -0.891 56.421 57.345 -0.054 0.000 1.226 24 W CB 2.195 31.627 29.460 -0.047 0.000 1.416 24 W HN 0.207 8.543 8.180 0.261 0.000 0.505 25 Q N 1.865 121.758 119.800 0.155 0.000 2.394 25 Q HA 0.330 4.743 4.340 0.122 0.000 0.259 25 Q C -0.838 175.249 176.000 0.145 0.000 1.021 25 Q CA -1.100 54.763 55.803 0.100 0.000 0.805 25 Q CB 2.803 31.535 28.738 -0.010 0.000 1.226 25 Q HN 0.747 8.965 8.270 0.120 0.124 0.476 26 Q N 7.543 127.472 119.800 0.214 0.000 2.325 26 Q HA -0.075 4.603 4.340 0.276 -0.172 0.256 26 Q C -0.415 175.738 176.000 0.254 0.000 1.142 26 Q CA 0.883 56.873 55.803 0.311 0.000 0.902 26 Q CB 0.087 29.070 28.738 0.409 0.000 1.350 26 Q HN 0.556 8.956 8.270 0.217 0.000 0.449 27 R N 3.288 123.842 120.500 0.090 0.000 2.873 27 R HA 0.361 4.417 4.340 -0.473 0.000 0.264 27 R C -1.755 174.313 176.300 -0.387 0.000 1.026 27 R CA -3.736 52.222 56.100 -0.237 0.000 1.002 27 R CB 3.412 33.643 30.300 -0.114 0.000 1.174 27 R HN 0.471 8.861 8.270 0.200 0.000 0.488 28 Y N 1.887 121.636 120.300 -0.918 0.000 2.556 28 Y HA 0.050 4.105 4.550 -0.825 0.000 0.352 28 Y C -2.061 173.809 175.900 -0.050 0.000 1.006 28 Y CA -2.898 54.767 58.100 -0.724 0.000 1.277 28 Y CB -0.425 37.603 38.460 -0.720 0.000 1.136 28 Y HN 0.197 8.124 8.280 -0.588 0.000 0.523 29 F N 7.903 127.941 119.950 0.146 0.000 2.384 29 F HA 0.249 4.954 4.527 0.096 -0.121 0.338 29 F C -1.059 174.880 175.800 0.231 0.000 1.103 29 F CA 0.097 58.140 58.000 0.073 0.000 1.157 29 F CB 2.065 40.912 39.000 -0.255 0.000 1.167 29 F HN 0.813 9.528 8.300 0.691 0.000 0.529 30 V N 1.132 121.281 119.914 0.392 0.000 2.841 30 V HA 0.412 4.969 4.120 0.527 -0.121 0.310 30 V C -2.179 174.247 176.094 0.554 0.000 1.090 30 V CA -1.427 61.130 62.300 0.430 0.000 0.930 30 V CB 4.529 36.443 31.823 0.151 0.000 1.014 30 V HN 0.802 9.058 8.190 0.299 0.114 0.425 31 L N 6.026 127.531 121.223 0.470 0.000 2.295 31 L HA 0.451 5.035 4.340 0.407 0.000 0.281 31 L C -2.270 174.749 176.870 0.248 0.000 1.018 31 L CA -1.011 54.046 54.840 0.362 0.000 0.841 31 L CB 2.039 44.255 42.059 0.261 0.000 1.218 31 L HN 0.781 9.209 8.230 0.330 0.000 0.424 32 R N 4.315 125.044 120.500 0.381 0.000 2.439 32 R HA 0.256 4.705 4.340 0.182 0.000 0.310 32 R C -0.843 175.646 176.300 0.314 0.000 0.955 32 R CA -1.271 55.024 56.100 0.325 0.000 0.853 32 R CB 2.968 33.447 30.300 0.299 0.000 1.171 32 R HN -0.259 8.318 8.270 0.512 0.000 0.449 33 A N 4.109 127.035 122.820 0.176 0.000 5.695 33 A HA -0.396 3.985 4.320 0.101 0.000 0.297 33 A C -0.408 177.245 177.584 0.114 0.000 1.947 33 A CA 1.706 53.826 52.037 0.137 0.000 0.717 33 A CB -0.927 18.163 19.000 0.151 0.000 1.252 33 A HN 0.702 8.930 8.150 0.129 0.000 0.378 34 Q N 2.584 122.436 119.800 0.086 0.000 3.122 34 Q HA 0.019 4.358 4.340 -0.002 0.000 0.360 34 Q C -1.371 174.622 176.000 -0.012 0.000 1.300 34 Q CA -0.495 55.310 55.803 0.003 0.000 0.982 34 Q CB -1.034 27.667 28.738 -0.061 0.000 1.534 34 Q HN 0.334 8.666 8.270 0.105 0.000 0.474 35 Q N -1.878 117.907 119.800 -0.024 0.000 2.403 35 Q HA 0.295 4.684 4.340 -0.164 -0.148 0.267 35 Q C -2.934 172.742 176.000 -0.539 0.000 0.991 35 Q CA -0.685 54.965 55.803 -0.255 0.000 0.906 35 Q CB 4.839 33.429 28.738 -0.247 0.000 1.422 35 Q HN -0.467 7.758 8.270 0.034 0.066 0.400 36 L N 2.873 123.786 121.223 -0.518 0.000 2.282 36 L HA 0.452 4.722 4.340 -0.117 0.000 0.288 36 L C -2.160 174.398 176.870 -0.520 0.000 1.033 36 L CA -1.241 53.417 54.840 -0.303 0.000 0.807 36 L CB 1.802 43.872 42.059 0.018 0.000 1.209 36 L HN 0.452 8.450 8.230 -0.387 0.000 0.423 37 Y N 4.506 124.838 120.300 0.053 0.000 2.630 37 Y HA 1.046 5.740 4.550 -0.189 -0.258 0.337 37 Y C -0.578 175.146 175.900 -0.292 0.000 1.051 37 Y CA -2.838 55.160 58.100 -0.170 0.000 1.121 37 Y CB 3.822 42.149 38.460 -0.222 0.000 1.299 37 Y HN 0.735 9.120 8.280 0.175 0.000 0.498 38 Y N -4.365 115.582 120.300 -0.589 0.000 2.390 38 Y HA 0.568 4.912 4.550 -0.625 -0.169 0.324 38 Y C -2.979 172.473 175.900 -0.747 0.000 1.151 38 Y CA -1.569 56.035 58.100 -0.826 0.000 1.053 38 Y CB 1.720 39.335 38.460 -1.409 0.000 1.277 38 Y HN 0.170 7.969 8.280 -0.802 0.000 0.432 39 Y N 3.929 124.040 120.300 -0.315 0.000 2.528 39 Y HA 0.338 4.652 4.550 -0.394 0.000 0.335 39 Y C 0.776 176.604 175.900 -0.119 0.000 1.093 39 Y CA -1.869 56.074 58.100 -0.261 0.000 1.134 39 Y CB 2.662 41.001 38.460 -0.201 0.000 1.253 39 Y HN 0.779 9.026 8.280 0.110 0.099 0.478 40 K N 0.915 121.362 120.400 0.078 0.000 2.097 40 K HA -0.289 4.054 4.320 0.039 0.000 0.205 40 K C -0.768 175.847 176.600 0.025 0.000 1.050 40 K CA 3.479 59.800 56.287 0.056 0.000 0.938 40 K CB 0.321 32.871 32.500 0.084 0.000 0.718 40 K HN 0.756 9.045 8.250 0.065 0.000 0.442 41 D N -6.185 114.294 120.400 0.132 0.000 2.652 41 D HA 0.041 4.847 4.640 0.277 0.000 0.285 41 D C -1.915 174.578 176.300 0.322 0.000 1.173 41 D CA -1.433 52.720 54.000 0.255 0.000 0.981 41 D CB 2.020 42.978 40.800 0.263 0.000 1.440 41 D HN -0.546 7.921 8.370 0.161 0.000 0.485 42 E N -4.173 116.258 120.200 0.386 0.000 2.338 42 E HA 0.030 4.651 4.350 0.451 0.000 0.231 42 E C -0.729 175.967 176.600 0.161 0.000 1.231 42 E CA 0.359 56.980 56.400 0.368 0.000 1.490 42 E CB -1.697 28.192 29.700 0.315 0.000 1.360 42 E HN 0.353 8.952 8.360 0.398 0.000 0.435 43 E N -0.423 119.841 120.200 0.107 0.000 2.713 43 E HA 0.061 4.438 4.350 0.046 0.000 0.201 43 E C 0.074 176.682 176.600 0.013 0.000 0.935 43 E CA 0.124 56.557 56.400 0.056 0.000 1.273 43 E CB 1.448 31.191 29.700 0.072 0.000 1.221 43 E HN -0.582 7.951 8.360 0.123 -0.099 0.547 44 D N -0.285 120.134 120.400 0.030 0.000 2.370 44 D HA -0.112 4.542 4.640 0.024 0.000 0.235 44 D C -0.144 176.137 176.300 -0.031 0.000 1.228 44 D CA 1.647 55.663 54.000 0.025 0.000 0.884 44 D CB 0.875 41.721 40.800 0.077 0.000 1.201 44 D HN -0.623 8.038 8.370 0.066 -0.252 0.456 45 T N -4.253 110.300 114.554 -0.002 0.000 3.415 45 T HA 0.160 4.447 4.350 -0.106 0.000 0.282 45 T C -1.476 173.253 174.700 0.049 0.000 1.007 45 T CA -0.667 61.417 62.100 -0.026 0.000 0.958 45 T CB 0.396 69.242 68.868 -0.036 0.000 1.171 45 T HN -0.047 8.203 8.240 0.018 0.000 0.500 46 K N 1.828 122.313 120.400 0.141 0.000 2.565 46 K HA 0.368 4.717 4.320 0.049 0.000 0.249 46 K C -2.917 173.696 176.600 0.021 0.000 0.958 46 K CA -2.605 53.729 56.287 0.078 0.000 0.806 46 K CB 2.570 35.070 32.500 0.001 0.000 1.194 46 K HN -0.712 7.655 8.250 0.196 0.000 0.434 47 P HA 0.111 3.644 4.420 -1.479 0.000 0.280 47 P C -0.869 176.095 177.300 -0.560 0.000 1.244 47 P CA -0.530 62.129 63.100 -0.736 0.000 0.784 47 P CB 1.123 32.508 31.700 -0.525 0.000 0.913 48 Q N 2.488 121.764 119.800 -0.874 0.000 1.937 48 Q HA 0.017 4.097 4.340 -0.434 0.000 0.198 48 Q C 0.936 176.635 176.000 -0.501 0.000 0.977 48 Q CA 1.122 56.476 55.803 -0.748 0.000 0.836 48 Q CB 0.844 28.865 28.738 -1.195 0.000 0.899 48 Q HN 0.016 7.511 8.270 -1.290 0.000 0.437 49 G N -2.732 105.696 108.800 -0.620 0.000 2.417 49 G HA2 0.241 4.202 3.960 0.003 0.000 0.334 49 G HA3 0.241 4.459 3.960 0.430 0.000 0.334 49 G C -2.702 172.160 174.900 -0.064 0.000 1.150 49 G CA -0.898 44.195 45.100 -0.011 0.000 0.923 49 G HN -0.218 7.160 8.290 -1.520 0.000 0.485 50 C N 0.804 120.054 119.300 -0.084 0.000 2.432 50 C HA 0.957 5.510 4.460 -0.264 -0.252 0.334 50 C C -1.400 173.465 174.990 -0.208 0.000 1.155 50 C CA -2.713 56.208 59.018 -0.162 0.000 1.335 50 C CB 2.496 30.210 27.740 -0.042 0.000 1.964 50 C HN 0.128 8.310 8.230 -0.080 0.000 0.444 51 M N 4.653 124.097 119.600 -0.260 0.000 2.181 51 M HA 0.353 4.717 4.480 -0.193 0.000 0.323 51 M C -1.669 174.593 176.300 -0.063 0.000 1.004 51 M CA -1.303 53.874 55.300 -0.205 0.000 0.941 51 M CB 3.939 36.365 32.600 -0.289 0.000 1.579 51 M HN 0.391 8.491 8.290 -0.317 0.000 0.427 52 Y N 7.459 127.670 120.300 -0.149 0.000 2.637 52 Y HA -0.005 4.484 4.550 -0.102 0.000 0.350 52 Y C 0.362 176.226 175.900 -0.060 0.000 1.069 52 Y CA -0.404 57.640 58.100 -0.094 0.000 1.397 52 Y CB -0.735 37.689 38.460 -0.061 0.000 1.163 52 Y HN 0.637 8.988 8.280 0.119 0.000 0.527 53 L N 6.990 128.104 121.223 -0.181 0.000 2.042 53 L HA -0.189 4.114 4.340 -0.062 0.000 0.210 53 L C -0.626 176.104 176.870 -0.233 0.000 1.076 53 L CA 4.083 58.834 54.840 -0.148 0.000 0.749 53 L CB -2.233 39.774 42.059 -0.088 0.000 0.893 53 L HN 0.135 8.262 8.230 -0.172 0.000 0.432 54 P HA 0.001 4.267 4.420 -0.257 0.000 0.225 54 P C -0.659 176.462 177.300 -0.298 0.000 1.768 54 P CA -0.259 62.562 63.100 -0.464 0.000 0.943 54 P CB -2.208 29.108 31.700 -0.641 0.000 1.936 55 G N -1.138 107.597 108.800 -0.108 0.000 3.715 55 G HA2 -0.136 3.847 3.960 0.037 0.000 0.228 55 G HA3 -0.136 3.918 3.960 0.156 0.000 0.228 55 G C -2.118 172.811 174.900 0.048 0.000 1.825 55 G CA 0.444 45.570 45.100 0.044 0.000 1.134 55 G HN 0.432 8.575 8.290 -0.107 0.083 0.556 56 C N -1.591 117.714 119.300 0.008 0.000 3.108 56 C HA 0.846 5.471 4.460 0.009 -0.160 0.321 56 C C -1.240 173.755 174.990 0.009 0.000 1.357 56 C CA -1.698 57.324 59.018 0.007 0.000 1.562 56 C CB 4.481 32.222 27.740 0.002 0.000 2.003 56 C HN -0.510 7.712 8.230 -0.013 0.000 0.460 57 T N 5.021 119.577 114.554 0.003 0.000 2.930 57 T HA 0.264 4.624 4.350 0.017 0.000 0.313 57 T C -1.478 173.240 174.700 0.030 0.000 1.019 57 T CA -0.361 61.743 62.100 0.008 0.000 1.004 57 T CB 1.007 69.867 68.868 -0.013 0.000 0.987 57 T HN 0.585 8.797 8.240 -0.011 0.022 0.456 58 I N 8.655 129.262 120.570 0.062 0.000 2.363 58 I HA 0.014 4.444 4.170 0.177 -0.154 0.292 58 I C -0.745 175.433 176.117 0.101 0.000 1.075 58 I CA 0.316 61.691 61.300 0.124 0.000 1.333 58 I CB 0.014 38.087 38.000 0.121 0.000 1.415 58 I HN 0.642 8.881 8.210 0.048 0.000 0.502 59 K N 8.630 129.101 120.400 0.118 0.000 2.323 59 K HA 0.405 4.767 4.320 0.070 0.000 0.259 59 K C -1.370 175.313 176.600 0.140 0.000 0.947 59 K CA -1.592 54.747 56.287 0.087 0.000 0.819 59 K CB 1.996 34.515 32.500 0.032 0.000 1.109 59 K HN 0.526 8.857 8.250 0.135 0.000 0.429 60 E N 4.949 125.222 120.200 0.122 0.000 2.129 60 E HA -0.058 4.534 4.350 0.233 -0.102 0.283 60 E C -0.971 175.698 176.600 0.115 0.000 1.080 60 E CA -0.168 56.322 56.400 0.149 0.000 0.867 60 E CB 0.141 29.909 29.700 0.112 0.000 1.056 60 E HN 0.242 8.654 8.360 0.088 0.000 0.404 61 I N 4.445 125.090 120.570 0.126 0.000 2.440 61 I HA 0.061 4.272 4.170 0.069 0.000 0.294 61 I C -1.293 174.877 176.117 0.088 0.000 0.995 61 I CA -2.195 59.158 61.300 0.089 0.000 1.306 61 I CB 0.622 38.668 38.000 0.077 0.000 1.407 61 I HN -0.030 8.183 8.210 0.167 0.097 0.501 62 A N 5.662 128.520 122.820 0.064 0.000 2.337 62 A HA 0.297 4.646 4.320 0.048 0.000 0.329 62 A C -0.181 177.427 177.584 0.040 0.000 1.146 62 A CA -1.062 51.003 52.037 0.047 0.000 0.800 62 A CB 2.191 21.214 19.000 0.038 0.000 1.220 62 A HN 0.054 8.237 8.150 0.055 0.000 0.472 63 T N 3.764 118.331 114.554 0.022 0.000 5.978 63 T HA -0.179 4.202 4.350 0.051 0.000 0.355 63 T C 0.333 175.043 174.700 0.018 0.000 0.861 63 T CA 1.167 63.282 62.100 0.024 0.000 1.159 63 T CB 0.280 69.144 68.868 -0.007 0.000 1.192 63 T HN 0.084 8.326 8.240 0.003 0.000 0.306 64 N N 0.487 119.191 118.700 0.006 0.000 2.381 64 N HA -0.060 4.688 4.740 0.012 0.000 0.241 64 N C -0.889 174.624 175.510 0.004 0.000 1.279 64 N CA -0.764 52.289 53.050 0.005 0.000 0.896 64 N CB -0.041 38.445 38.487 -0.002 0.000 1.118 64 N HN 0.049 8.427 8.380 -0.003 0.000 0.438 65 P HA -0.010 4.415 4.420 0.009 0.000 0.219 65 P C 0.330 177.631 177.300 0.003 0.000 1.154 65 P CA 1.815 64.919 63.100 0.007 0.000 0.826 65 P CB 0.600 32.305 31.700 0.009 0.000 0.795 66 E N -1.373 118.827 120.200 -0.000 0.000 2.028 66 E HA -0.075 4.275 4.350 -0.001 0.000 0.190 66 E C 0.372 176.967 176.600 -0.008 0.000 0.984 66 E CA 1.068 57.466 56.400 -0.003 0.000 0.800 66 E CB 0.006 29.704 29.700 -0.003 0.000 0.758 66 E HN -0.110 8.251 8.360 0.000 0.000 0.448 67 E N -0.994 119.198 120.200 -0.014 0.000 2.508 67 E HA -0.143 4.191 4.350 -0.027 0.000 0.266 67 E C -1.673 174.911 176.600 -0.026 0.000 1.010 67 E CA 0.422 56.807 56.400 -0.026 0.000 0.955 67 E CB 0.720 30.397 29.700 -0.037 0.000 0.946 67 E HN -0.116 8.237 8.360 -0.012 0.000 0.454 68 A N 1.433 124.232 122.820 -0.035 0.000 2.422 68 A HA 0.231 4.540 4.320 -0.019 0.000 0.302 68 A C -0.495 177.059 177.584 -0.051 0.000 1.041 68 A CA -0.342 51.679 52.037 -0.027 0.000 0.708 68 A CB 1.453 20.447 19.000 -0.010 0.000 1.257 68 A HN 0.163 8.287 8.150 -0.042 0.000 0.414 69 G N 1.109 109.883 108.800 -0.044 0.000 2.884 69 G HA2 -0.287 3.692 3.960 0.031 0.000 0.261 69 G HA3 -0.287 3.632 3.960 -0.068 0.000 0.261 69 G C -2.038 172.682 174.900 -0.299 0.000 1.025 69 G CA 0.280 45.334 45.100 -0.077 0.000 1.228 69 G HN 0.173 8.454 8.290 -0.014 0.000 0.558 70 K N 2.292 122.546 120.400 -0.243 0.000 2.468 70 K HA 0.191 4.088 4.320 -0.704 0.000 0.252 70 K C -1.191 175.359 176.600 -0.084 0.000 0.932 70 K CA -1.567 54.501 56.287 -0.365 0.000 0.794 70 K CB 2.311 34.712 32.500 -0.166 0.000 1.241 70 K HN -0.447 7.778 8.250 -0.042 0.000 0.428 71 F N 4.322 124.273 119.950 0.001 0.000 2.334 71 F HA 0.281 4.841 4.527 0.054 0.000 0.343 71 F C -1.429 174.411 175.800 0.067 0.000 1.136 71 F CA -2.747 55.276 58.000 0.038 0.000 1.237 71 F CB -0.991 38.027 39.000 0.030 0.000 1.525 71 F HN 0.592 8.586 8.300 -0.511 0.000 0.528 72 V N 1.038 121.094 119.914 0.237 0.000 2.656 72 V HA 0.368 4.588 4.120 0.167 0.000 0.307 72 V C -1.538 174.735 176.094 0.298 0.000 1.051 72 V CA -1.360 61.055 62.300 0.192 0.000 0.893 72 V CB 3.123 35.002 31.823 0.095 0.000 0.999 72 V HN -0.179 8.143 8.190 0.220 0.000 0.426 73 F N 2.374 122.363 119.950 0.065 0.000 2.615 73 F HA 0.714 5.494 4.527 0.047 -0.225 0.312 73 F C -2.908 172.913 175.800 0.035 0.000 1.119 73 F CA -1.589 56.439 58.000 0.047 0.000 0.979 73 F CB 3.805 42.829 39.000 0.039 0.000 1.266 73 F HN 0.917 9.191 8.300 -0.044 0.000 0.444 74 E N 2.242 122.421 120.200 -0.035 0.000 2.207 74 E HA 0.773 5.138 4.350 -0.304 -0.197 0.270 74 E C -1.633 174.975 176.600 0.013 0.000 0.927 74 E CA -2.552 53.776 56.400 -0.122 0.000 0.799 74 E CB 3.971 33.616 29.700 -0.092 0.000 1.172 74 E HN 0.657 9.072 8.360 0.090 0.000 0.404 75 I N 2.711 123.292 120.570 0.019 0.000 2.336 75 I HA 0.244 4.624 4.170 0.087 -0.158 0.292 75 I C -0.715 175.387 176.117 -0.025 0.000 0.991 75 I CA -0.994 60.345 61.300 0.064 0.000 1.227 75 I CB 1.650 39.726 38.000 0.127 0.000 1.366 75 I HN 0.775 8.860 8.210 0.005 0.128 0.466 76 I N 7.834 128.360 120.570 -0.073 0.000 2.339 76 I HA 0.431 4.474 4.170 -0.212 0.000 0.290 76 I C -2.123 173.932 176.117 -0.104 0.000 0.994 76 I CA -2.690 58.508 61.300 -0.169 0.000 1.191 76 I CB 1.837 39.671 38.000 -0.278 0.000 1.343 76 I HN 0.454 8.519 8.210 -0.039 0.121 0.458 77 P HA 0.261 4.667 4.420 -0.025 0.000 0.276 77 P C -0.753 176.564 177.300 0.027 0.000 1.244 77 P CA -1.248 61.829 63.100 -0.037 0.000 0.801 77 P CB 0.661 32.328 31.700 -0.057 0.000 1.006 78 A N 2.105 124.963 122.820 0.063 0.000 2.429 78 A HA -0.142 4.236 4.320 0.095 0.000 0.242 78 A C -0.970 176.684 177.584 0.117 0.000 1.088 78 A CA 0.553 52.646 52.037 0.093 0.000 0.784 78 A CB 0.052 19.114 19.000 0.102 0.000 1.038 78 A HN -0.370 7.821 8.150 0.068 0.000 0.501 79 S N -1.315 114.464 115.700 0.131 0.000 3.441 79 S HA -0.170 4.370 4.470 0.117 0.000 0.521 79 S C -1.885 172.853 174.600 0.230 0.000 0.703 79 S CA 1.143 59.422 58.200 0.133 0.000 1.346 79 S CB 0.155 63.402 63.200 0.078 0.000 1.241 79 S HN -0.019 8.364 8.310 0.120 0.000 0.764 80 W N 6.384 127.687 121.300 0.005 0.000 2.533 80 W HA 0.190 4.851 4.660 0.001 0.000 0.293 80 W C -2.727 173.794 176.519 0.004 0.000 1.052 80 W CA 0.321 57.668 57.345 0.004 0.000 1.118 80 W CB 0.929 30.392 29.460 0.007 0.000 0.972 80 W HN -0.227 8.091 8.180 0.229 0.000 0.300 81 D N 1.168 121.332 120.400 -0.394 0.000 1.549 81 D HA 0.006 4.157 4.640 -0.816 0.000 0.673 81 D C -0.375 175.738 176.300 -0.312 0.000 0.858 81 D CA 1.211 54.930 54.000 -0.468 0.000 1.191 81 D CB 0.512 41.172 40.800 -0.233 0.000 1.664 81 D HN -0.427 7.797 8.370 -0.244 0.000 0.479 82 Q N -0.055 119.637 119.800 -0.180 0.000 2.375 82 Q HA 0.126 4.385 4.340 -0.135 0.000 0.316 82 Q C -1.372 174.570 176.000 -0.097 0.000 0.927 82 Q CA -0.117 55.613 55.803 -0.121 0.000 1.029 82 Q CB -0.119 28.575 28.738 -0.074 0.000 1.202 82 Q HN -0.024 8.167 8.270 -0.132 0.000 0.431 83 N N 1.063 119.685 118.700 -0.130 0.000 2.804 83 N HA 0.097 4.810 4.740 -0.045 0.000 0.251 83 N C -0.711 174.756 175.510 -0.072 0.000 1.250 83 N CA 0.327 53.335 53.050 -0.070 0.000 0.820 83 N CB 0.222 38.698 38.487 -0.019 0.000 1.156 83 N HN -0.177 7.992 8.380 -0.217 0.081 0.512 84 R N 4.484 124.948 120.500 -0.060 0.000 3.541 84 R HA 0.163 4.469 4.340 -0.056 0.000 0.277 84 R C -0.896 175.392 176.300 -0.021 0.000 1.539 84 R CA 0.532 56.603 56.100 -0.047 0.000 1.338 84 R CB -0.941 29.329 30.300 -0.051 0.000 1.343 84 R HN 0.564 8.801 8.270 -0.054 0.000 0.623 85 M N -2.178 117.418 119.600 -0.006 0.000 2.893 85 M HA 0.104 4.584 4.480 -0.000 0.000 0.201 85 M C -0.039 176.273 176.300 0.020 0.000 1.926 85 M CA 0.677 55.980 55.300 0.005 0.000 1.302 85 M CB 2.209 34.811 32.600 0.004 0.000 1.249 85 M HN -0.662 7.540 8.290 -0.002 0.087 0.599 86 G N 0.013 108.834 108.800 0.035 0.000 2.267 86 G HA2 0.088 4.081 3.960 0.055 0.000 0.285 86 G HA3 0.088 4.072 3.960 0.039 0.000 0.285 86 G C -2.247 172.699 174.900 0.078 0.000 1.323 86 G CA 0.688 45.818 45.100 0.051 0.000 1.306 86 G HN -0.507 7.804 8.290 0.034 0.000 0.617 87 Q N 2.279 122.153 119.800 0.124 0.000 4.056 87 Q HA 0.051 4.461 4.340 0.118 0.000 0.163 87 Q C -2.252 173.877 176.000 0.215 0.000 0.865 87 Q CA -0.270 55.636 55.803 0.172 0.000 0.779 87 Q CB 1.788 30.663 28.738 0.229 0.000 1.500 87 Q HN 0.143 8.492 8.270 0.133 0.000 0.462 88 D N 0.702 121.169 120.400 0.113 0.000 2.181 88 D HA 0.228 4.919 4.640 0.084 0.000 0.248 88 D C -0.218 176.078 176.300 -0.007 0.000 1.020 88 D CA -0.740 53.291 54.000 0.053 0.000 0.891 88 D CB 1.305 42.122 40.800 0.028 0.000 1.187 88 D HN -0.102 8.323 8.370 0.091 0.000 0.443 89 S N 0.412 116.042 115.700 -0.117 0.000 2.611 89 S HA -0.225 4.197 4.470 -0.124 -0.027 0.252 89 S C -0.474 174.167 174.600 0.069 0.000 1.369 89 S CA 0.648 58.785 58.200 -0.105 0.000 0.975 89 S CB 0.765 63.843 63.200 -0.205 0.000 0.937 89 S HN 0.177 8.377 8.310 -0.182 0.000 0.584 90 Y N 1.960 122.168 120.300 -0.154 0.000 2.700 90 Y HA 0.103 4.563 4.550 -0.149 0.000 0.333 90 Y C -0.792 174.973 175.900 -0.226 0.000 1.036 90 Y CA -1.519 56.488 58.100 -0.155 0.000 1.287 90 Y CB -0.077 38.322 38.460 -0.102 0.000 1.132 90 Y HN 0.821 9.026 8.280 0.109 0.141 0.510 91 V N 7.937 127.716 119.914 -0.224 0.000 2.390 91 V HA -0.180 3.809 4.120 -0.219 0.000 0.260 91 V C -1.535 174.385 176.094 -0.290 0.000 1.043 91 V CA 0.610 62.756 62.300 -0.255 0.000 1.047 91 V CB -0.943 30.708 31.823 -0.287 0.000 1.066 91 V HN 0.361 8.410 8.190 -0.236 0.000 0.481 92 L N 6.515 127.446 121.223 -0.488 0.000 2.334 92 L HA 0.829 5.137 4.340 -0.348 -0.177 0.273 92 L C -1.458 175.103 176.870 -0.516 0.000 1.013 92 L CA -1.859 52.596 54.840 -0.641 0.000 0.816 92 L CB 2.962 44.355 42.059 -1.109 0.000 1.278 92 L HN 0.557 8.286 8.230 -0.670 0.099 0.431 93 M N 1.561 121.005 119.600 -0.261 0.000 2.326 93 M HA 0.489 4.916 4.480 -0.088 0.000 0.292 93 M C -2.704 173.525 176.300 -0.119 0.000 1.081 93 M CA -0.843 54.323 55.300 -0.224 0.000 0.919 93 M CB 4.722 36.904 32.600 -0.697 0.000 1.634 93 M HN 0.609 8.764 8.290 -0.225 0.000 0.451 94 A N 4.687 127.548 122.820 0.067 0.000 2.320 94 A HA 0.464 4.833 4.320 0.082 0.000 0.334 94 A C -1.599 176.063 177.584 0.129 0.000 1.147 94 A CA -1.235 50.880 52.037 0.131 0.000 0.820 94 A CB 1.836 20.983 19.000 0.245 0.000 1.218 94 A HN -0.200 8.053 8.150 0.173 0.000 0.482 95 S N 0.276 116.051 115.700 0.125 0.000 2.338 95 S HA -0.151 4.346 4.470 0.045 0.000 0.218 95 S C 0.532 175.271 174.600 0.232 0.000 1.032 95 S CA 2.356 60.624 58.200 0.114 0.000 0.999 95 S CB 0.414 63.667 63.200 0.088 0.000 0.905 95 S HN 0.690 9.082 8.310 0.137 0.000 0.439 96 S N -1.252 114.571 115.700 0.204 0.000 2.681 96 S HA 0.307 4.984 4.470 0.345 0.000 0.299 96 S C -0.384 174.168 174.600 -0.080 0.000 1.113 96 S CA -1.121 57.181 58.200 0.170 0.000 1.013 96 S CB 1.884 65.127 63.200 0.073 0.000 1.076 96 S HN -0.213 8.193 8.310 0.159 0.000 0.534 97 Q N 2.877 122.294 119.800 -0.637 0.000 1.994 97 Q HA -0.199 3.392 4.340 -1.248 0.000 0.198 97 Q C 1.742 177.498 176.000 -0.407 0.000 0.976 97 Q CA 3.872 59.021 55.803 -1.089 0.000 0.828 97 Q CB -0.148 27.687 28.738 -1.506 0.000 0.894 97 Q HN 0.563 8.537 8.270 -0.494 0.000 0.432 98 A N -1.273 121.389 122.820 -0.264 0.000 2.054 98 A HA -0.307 3.926 4.320 -0.144 0.000 0.223 98 A C 2.074 179.614 177.584 -0.074 0.000 1.169 98 A CA 2.989 54.945 52.037 -0.136 0.000 0.655 98 A CB -1.101 17.848 19.000 -0.084 0.000 0.812 98 A HN 0.404 8.397 8.150 -0.262 0.000 0.462 99 E N -1.359 118.821 120.200 -0.034 0.000 2.051 99 E HA -0.183 4.200 4.350 0.056 0.000 0.189 99 E C 1.939 178.630 176.600 0.152 0.000 0.979 99 E CA 2.755 59.206 56.400 0.085 0.000 0.803 99 E CB -0.402 29.399 29.700 0.170 0.000 0.761 99 E HN 0.276 8.463 8.360 -0.062 0.135 0.451 100 M N -0.215 119.428 119.600 0.072 0.000 2.159 100 M HA -0.333 4.251 4.480 0.175 0.000 0.263 100 M C 2.058 178.304 176.300 -0.090 0.000 1.063 100 M CA 3.276 58.602 55.300 0.042 0.000 1.110 100 M CB -0.386 32.233 32.600 0.032 0.000 1.374 100 M HN -0.769 7.438 8.290 -0.015 0.075 0.411 101 E N -1.079 119.053 120.200 -0.113 0.000 2.051 101 E HA -0.329 3.933 4.350 -0.146 0.000 0.192 101 E C 2.506 179.059 176.600 -0.079 0.000 0.991 101 E CA 3.317 59.643 56.400 -0.123 0.000 0.799 101 E CB -0.624 28.994 29.700 -0.137 0.000 0.748 101 E HN 0.667 8.817 8.360 -0.141 0.125 0.449 102 E N 1.205 121.388 120.200 -0.029 0.000 2.017 102 E HA -0.248 4.078 4.350 -0.039 0.000 0.193 102 E C 2.127 178.828 176.600 0.169 0.000 0.997 102 E CA 3.037 59.456 56.400 0.032 0.000 0.804 102 E CB -0.373 29.344 29.700 0.028 0.000 0.757 102 E HN -0.727 7.616 8.360 -0.028 0.000 0.448 103 W N -0.848 120.504 121.300 0.087 0.000 2.298 103 W HA -0.465 4.295 4.660 0.166 0.000 0.328 103 W C 2.382 178.875 176.519 -0.044 0.000 1.259 103 W CA 3.477 60.858 57.345 0.060 0.000 1.251 103 W CB 0.018 29.481 29.460 0.005 0.000 1.161 103 W HN 0.020 8.310 8.180 0.183 0.000 0.466 104 V N -1.476 118.406 119.914 -0.053 0.000 2.252 104 V HA -0.764 3.202 4.120 -0.257 0.000 0.249 104 V C 1.681 177.746 176.094 -0.048 0.000 1.056 104 V CA 5.402 67.569 62.300 -0.222 0.000 1.022 104 V CB -0.291 31.282 31.823 -0.417 0.000 0.641 104 V HN 0.194 8.287 8.190 -0.162 0.000 0.445 105 K N -0.054 120.308 120.400 -0.064 0.000 2.015 105 K HA -0.440 3.807 4.320 -0.122 0.000 0.220 105 K C 2.338 178.882 176.600 -0.094 0.000 1.055 105 K CA 3.373 59.585 56.287 -0.124 0.000 0.951 105 K CB -0.377 31.991 32.500 -0.220 0.000 0.725 105 K HN -0.009 8.070 8.250 -0.076 0.126 0.449 106 F N -1.145 118.786 119.950 -0.032 0.000 2.069 106 F HA -0.371 4.141 4.527 -0.024 0.000 0.298 106 F C 2.284 178.107 175.800 0.039 0.000 1.113 106 F CA 4.065 62.061 58.000 -0.007 0.000 1.214 106 F CB -0.256 38.728 39.000 -0.026 0.000 0.978 106 F HN 0.259 8.543 8.300 0.152 0.107 0.474 107 L N -1.294 120.112 121.223 0.305 0.000 1.963 107 L HA -0.658 3.822 4.340 0.234 0.000 0.220 107 L C 2.170 179.105 176.870 0.107 0.000 1.076 107 L CA 4.119 59.090 54.840 0.219 0.000 0.772 107 L CB -0.694 41.509 42.059 0.240 0.000 0.892 107 L HN 0.853 9.187 8.230 0.369 0.117 0.435 108 R N -2.584 117.951 120.500 0.058 0.000 2.091 108 R HA -0.462 3.891 4.340 0.021 0.000 0.238 108 R C 2.296 178.598 176.300 0.002 0.000 1.136 108 R CA 3.717 59.826 56.100 0.015 0.000 0.959 108 R CB -0.256 30.034 30.300 -0.016 0.000 0.856 108 R HN 0.659 8.831 8.270 0.046 0.124 0.437 109 R N -0.663 119.834 120.500 -0.005 0.000 2.127 109 R HA -0.345 3.969 4.340 -0.043 0.000 0.228 109 R C 2.293 178.594 176.300 0.001 0.000 1.125 109 R CA 3.285 59.371 56.100 -0.024 0.000 0.904 109 R CB -0.500 29.764 30.300 -0.060 0.000 0.831 109 R HN 0.256 8.332 8.270 -0.005 0.191 0.431 110 V N -0.681 119.256 119.914 0.039 0.000 2.278 110 V HA -0.473 3.657 4.120 0.018 0.000 0.251 110 V C 2.567 178.646 176.094 -0.025 0.000 1.062 110 V CA 3.410 65.723 62.300 0.023 0.000 1.038 110 V CB -0.744 31.112 31.823 0.055 0.000 0.646 110 V HN 0.076 8.318 8.190 0.086 0.000 0.447 111 A N -1.441 121.367 122.820 -0.020 0.000 1.948 111 A HA -0.259 4.057 4.320 -0.094 -0.052 0.220 111 A C 2.705 180.263 177.584 -0.043 0.000 1.177 111 A CA 2.845 54.853 52.037 -0.047 0.000 0.636 111 A CB -0.809 18.181 19.000 -0.017 0.000 0.815 111 A HN 0.273 8.430 8.150 0.012 0.000 0.449 112 G N -2.083 106.701 108.800 -0.026 0.000 2.491 112 G HA2 -0.351 3.598 3.960 -0.020 0.000 0.218 112 G HA3 -0.351 3.630 3.960 -0.022 -0.034 0.218 112 G C -0.037 174.847 174.900 -0.027 0.000 1.180 112 G CA 0.787 45.873 45.100 -0.024 0.000 0.774 112 G HN 0.188 8.242 8.290 -0.018 0.225 0.562 113 S N 2.663 118.345 115.700 -0.030 0.000 2.509 113 S HA -0.197 4.261 4.470 -0.020 0.000 0.287 113 S C -0.555 174.019 174.600 -0.043 0.000 1.248 113 S CA 0.803 58.985 58.200 -0.029 0.000 1.089 113 S CB 0.001 63.187 63.200 -0.025 0.000 0.900 113 S HN -0.523 7.695 8.310 -0.028 0.075 0.496 114 G N 3.470 112.254 108.800 -0.026 0.000 2.749 114 G HA2 0.269 4.207 3.960 -0.035 0.000 0.300 114 G HA3 0.269 4.217 3.960 -0.020 0.000 0.300 114 G C -2.995 171.904 174.900 -0.001 0.000 1.352 114 G CA -0.954 44.133 45.100 -0.021 0.000 0.789 114 G HN -0.396 7.885 8.290 -0.016 0.000 0.509 115 P HA 0.289 4.720 4.420 0.017 0.000 0.256 115 P C -1.736 175.573 177.300 0.014 0.000 1.688 115 P CA -0.064 63.047 63.100 0.018 0.000 1.162 115 P CB -1.008 30.710 31.700 0.030 0.000 1.870 116 S N 2.903 118.608 115.700 0.009 0.000 2.599 116 S HA 0.193 4.669 4.470 0.010 0.000 0.269 116 S C -0.735 173.869 174.600 0.006 0.000 1.135 116 S CA 0.240 58.445 58.200 0.008 0.000 1.027 116 S CB 2.257 65.460 63.200 0.006 0.000 1.129 116 S HN -0.379 7.920 8.310 0.008 0.016 0.458 117 S N 2.015 117.719 115.700 0.006 0.000 2.607 117 S HA -0.007 4.466 4.470 0.005 0.000 0.224 117 S C 0.596 175.198 174.600 0.003 0.000 0.969 117 S CA 0.154 58.357 58.200 0.005 0.000 0.927 117 S CB 0.464 63.667 63.200 0.006 0.000 0.772 117 S HN 0.268 8.582 8.310 0.008 0.000 0.533 118 G N 0.000 108.802 108.800 0.003 0.000 5.446 118 G HA2 0.000 nan 3.960 nan 0.000 0.244 118 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 118 G CA 0.000 45.101 45.100 0.002 0.000 0.502 118 G HN 0.000 8.213 8.290 0.004 0.080 0.925