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 2dhz_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDEI FCRVYMPDHS YVTIRSRLSA SVQDILGSVT EKLQYSEEPA DATA SEQUENCE GREDSLILVA VSSSGEKVLL QPTEDCVFTA LGINSHLFAC TRDSYEALVP DATA SEQUENCE LPEEIQVSPG DTEISGPSSG 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 3.962 3.960 0.004 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N -1.662 114.041 115.700 0.004 0.000 2.680 2 S HA 0.270 4.743 4.470 0.005 0.000 0.284 2 S C -0.526 174.077 174.600 0.005 0.000 1.055 2 S CA -0.155 58.048 58.200 0.004 0.000 0.849 2 S CB 1.225 64.427 63.200 0.003 0.000 1.068 2 S HN -0.045 8.268 8.310 0.004 0.000 0.453 3 S N 1.835 117.538 115.700 0.005 0.000 2.438 3 S HA 0.129 4.603 4.470 0.007 0.000 0.220 3 S C -0.478 174.125 174.600 0.004 0.000 1.045 3 S CA 0.269 58.473 58.200 0.006 0.000 0.940 3 S CB 0.317 63.523 63.200 0.009 0.000 0.863 3 S HN 0.385 8.698 8.310 0.006 0.000 0.539 4 G N 0.363 109.166 108.800 0.004 0.000 2.554 4 G HA2 0.202 4.163 3.960 0.001 0.000 0.306 4 G HA3 0.202 4.163 3.960 0.001 0.000 0.306 4 G C -1.578 173.323 174.900 0.003 0.000 1.320 4 G CA -0.228 44.873 45.100 0.002 0.000 0.800 4 G HN -0.507 7.786 8.290 0.005 0.000 0.481 5 S N -1.366 114.335 115.700 0.002 0.000 3.730 5 S HA 0.037 4.509 4.470 0.003 0.000 0.218 5 S C 0.554 175.156 174.600 0.003 0.000 1.053 5 S CA 0.975 59.176 58.200 0.002 0.000 0.878 5 S CB 0.735 63.935 63.200 0.001 0.000 1.064 5 S HN 0.040 8.350 8.310 -0.000 0.000 0.583 6 S N 2.370 118.071 115.700 0.001 0.000 2.370 6 S HA 0.062 4.534 4.470 0.003 0.000 0.214 6 S C 0.570 175.170 174.600 0.000 0.000 1.033 6 S CA 0.721 58.922 58.200 0.002 0.000 0.941 6 S CB 0.549 63.749 63.200 0.001 0.000 0.886 6 S HN 0.028 8.338 8.310 -0.000 0.000 0.521 7 G N 2.067 110.864 108.800 -0.004 0.000 3.313 7 G HA2 -0.080 3.870 3.960 -0.016 0.000 0.563 7 G HA3 -0.080 3.874 3.960 -0.010 0.000 0.563 7 G C -0.904 173.988 174.900 -0.014 0.000 1.037 7 G CA -0.029 45.064 45.100 -0.011 0.000 0.848 7 G HN -0.120 8.167 8.290 -0.005 0.000 0.416 8 D N 0.669 121.059 120.400 -0.017 0.000 2.441 8 D HA -0.054 4.584 4.640 -0.004 0.000 0.210 8 D C 0.118 176.405 176.300 -0.021 0.000 1.102 8 D CA -0.484 53.511 54.000 -0.009 0.000 0.840 8 D CB 1.193 41.994 40.800 0.002 0.000 0.990 8 D HN 0.082 8.441 8.370 -0.018 0.000 0.505 9 E N 0.542 120.708 120.200 -0.056 0.000 2.492 9 E HA -0.238 4.163 4.350 -0.049 -0.081 0.266 9 E C -0.832 175.645 176.600 -0.205 0.000 1.047 9 E CA 1.507 57.840 56.400 -0.111 0.000 0.968 9 E CB 0.654 30.260 29.700 -0.156 0.000 0.960 9 E HN -0.377 7.915 8.360 -0.052 0.038 0.452 10 I N -3.670 116.742 120.570 -0.263 0.000 3.354 10 I HA 0.447 4.334 4.170 -0.472 0.000 0.316 10 I C -2.233 173.545 176.117 -0.563 0.000 1.182 10 I CA -1.847 59.228 61.300 -0.375 0.000 0.942 10 I CB 4.107 42.024 38.000 -0.137 0.000 1.299 10 I HN 0.833 8.827 8.210 -0.167 0.116 0.473 11 F N 0.558 120.436 119.950 -0.120 0.000 2.325 11 F HA 0.688 5.355 4.527 -0.082 -0.189 0.369 11 F C -0.208 175.449 175.800 -0.239 0.000 1.095 11 F CA -1.166 56.759 58.000 -0.124 0.000 1.082 11 F CB -0.032 38.928 39.000 -0.066 0.000 1.289 11 F HN -0.053 8.230 8.300 -0.028 0.000 0.462 12 C N 4.619 123.803 119.300 -0.192 0.000 2.604 12 C HA 0.019 4.188 4.460 -0.486 0.000 0.396 12 C C -1.656 173.298 174.990 -0.061 0.000 1.282 12 C CA -0.603 58.225 59.018 -0.317 0.000 2.292 12 C CB 2.189 29.706 27.740 -0.372 0.000 2.633 12 C HN 0.585 8.734 8.230 -0.135 0.000 0.620 13 R N 4.478 124.948 120.500 -0.051 0.000 2.502 13 R HA 0.430 4.978 4.340 0.046 -0.181 0.300 13 R C -1.236 175.071 176.300 0.013 0.000 0.984 13 R CA -1.148 54.941 56.100 -0.017 0.000 0.882 13 R CB 2.690 32.876 30.300 -0.191 0.000 1.180 13 R HN 0.007 8.234 8.270 -0.073 0.000 0.444 14 V N 5.292 125.215 119.914 0.015 0.000 2.320 14 V HA 0.045 4.341 4.120 0.101 -0.116 0.265 14 V C -0.623 175.410 176.094 -0.101 0.000 1.048 14 V CA -1.034 61.280 62.300 0.024 0.000 0.865 14 V CB -0.364 31.485 31.823 0.044 0.000 1.043 14 V HN 0.459 8.663 8.190 0.024 0.000 0.474 15 Y N 8.423 128.537 120.300 -0.310 0.000 2.544 15 Y HA -0.201 4.208 4.550 -0.235 0.000 0.330 15 Y C -0.561 174.731 175.900 -1.014 0.000 1.136 15 Y CA 1.321 59.034 58.100 -0.644 0.000 1.417 15 Y CB 0.589 38.469 38.460 -0.968 0.000 1.229 15 Y HN 0.972 9.306 8.280 0.219 0.078 0.532 16 M N 3.480 122.860 119.600 -0.366 0.000 2.197 16 M HA 0.192 4.597 4.480 -0.125 0.000 0.305 16 M C -0.376 175.966 176.300 0.069 0.000 1.162 16 M CA -2.740 52.471 55.300 -0.147 0.000 1.099 16 M CB -1.007 31.580 32.600 -0.022 0.000 1.430 16 M HN 0.375 8.438 8.290 -0.192 0.112 0.481 17 P HA 0.118 4.923 4.420 0.641 0.000 0.236 17 P C -0.951 176.446 177.300 0.162 0.000 1.177 17 P CA 1.770 65.087 63.100 0.362 0.000 0.773 17 P CB 0.019 31.860 31.700 0.235 0.000 0.878 18 D N -2.776 117.689 120.400 0.108 0.000 2.368 18 D HA 0.067 4.673 4.640 -0.057 0.000 0.218 18 D C -1.321 175.039 176.300 0.101 0.000 1.112 18 D CA -0.304 53.710 54.000 0.023 0.000 0.834 18 D CB 0.222 41.035 40.800 0.023 0.000 0.953 18 D HN -0.255 8.138 8.370 0.114 0.046 0.505 19 H N -2.017 117.125 119.070 0.119 0.000 3.101 19 H HA -0.367 4.291 4.556 0.170 0.000 0.350 19 H C -1.500 173.855 175.328 0.044 0.000 1.157 19 H CA 0.597 56.715 56.048 0.116 0.000 1.141 19 H CB -2.006 27.824 29.762 0.113 0.000 1.595 19 H HN -0.405 7.893 8.280 0.329 0.179 0.406 20 S N -0.124 115.640 115.700 0.106 0.000 2.486 20 S HA 0.038 4.468 4.470 -0.067 0.000 0.184 20 S C -1.086 173.428 174.600 -0.143 0.000 0.774 20 S CA -0.554 57.619 58.200 -0.045 0.000 0.995 20 S CB 1.016 64.183 63.200 -0.053 0.000 1.427 20 S HN 0.107 8.471 8.310 0.090 0.000 0.398 21 Y N 2.305 122.412 120.300 -0.322 0.000 2.344 21 Y HA 0.413 4.979 4.550 -0.355 -0.229 0.330 21 Y C -1.104 174.628 175.900 -0.279 0.000 1.330 21 Y CA -1.317 56.525 58.100 -0.430 0.000 1.479 21 Y CB 1.240 39.152 38.460 -0.914 0.000 1.428 21 Y HN -0.348 7.905 8.280 -0.046 0.000 0.544 22 V N -6.574 113.247 119.914 -0.155 0.000 3.141 22 V HA 0.580 4.464 4.120 -0.392 0.000 0.312 22 V C -1.711 174.397 176.094 0.023 0.000 1.157 22 V CA -3.063 59.128 62.300 -0.180 0.000 1.041 22 V CB 3.650 35.412 31.823 -0.101 0.000 1.071 22 V HN -0.247 7.963 8.190 0.034 0.000 0.441 23 T N 3.547 118.091 114.554 -0.018 0.000 2.788 23 T HA 0.413 4.828 4.350 0.108 0.000 0.296 23 T C -1.288 173.462 174.700 0.083 0.000 1.009 23 T CA -0.018 62.113 62.100 0.052 0.000 0.949 23 T CB -0.014 68.845 68.868 -0.015 0.000 0.946 23 T HN -0.031 8.163 8.240 -0.078 0.000 0.453 24 I N 1.963 122.609 120.570 0.126 0.000 2.509 24 I HA 0.492 4.738 4.170 0.126 0.000 0.293 24 I C -2.390 173.833 176.117 0.178 0.000 1.020 24 I CA -2.270 59.110 61.300 0.132 0.000 1.088 24 I CB 3.470 41.526 38.000 0.093 0.000 1.267 24 I HN 0.708 8.990 8.210 0.120 0.000 0.430 25 R N 6.580 127.179 120.500 0.165 0.000 2.196 25 R HA 0.183 4.648 4.340 -0.048 -0.154 0.340 25 R C -0.761 175.549 176.300 0.016 0.000 1.043 25 R CA 0.255 56.378 56.100 0.039 0.000 0.883 25 R CB 0.507 30.827 30.300 0.033 0.000 1.078 25 R HN 0.393 8.752 8.270 0.150 0.000 0.462 26 S N 4.545 120.257 115.700 0.020 0.000 2.667 26 S HA 0.326 4.852 4.470 0.094 0.000 0.292 26 S C -2.136 172.569 174.600 0.175 0.000 1.126 26 S CA -1.825 56.469 58.200 0.157 0.000 0.881 26 S CB 2.072 65.503 63.200 0.385 0.000 1.132 26 S HN 0.866 9.039 8.310 -0.060 0.102 0.492 27 R N 0.173 120.761 120.500 0.148 0.000 2.549 27 R HA 0.467 4.846 4.340 0.065 0.000 0.259 27 R C 0.786 177.141 176.300 0.091 0.000 1.095 27 R CA -0.866 55.284 56.100 0.084 0.000 1.148 27 R CB 1.486 31.789 30.300 0.005 0.000 1.181 27 R HN 0.524 8.855 8.270 0.100 0.000 0.571 28 L N 0.349 121.596 121.223 0.040 0.000 2.737 28 L HA 0.050 4.376 4.340 -0.023 0.000 0.236 28 L C -0.935 175.859 176.870 -0.125 0.000 1.219 28 L CA 0.495 55.329 54.840 -0.010 0.000 1.021 28 L CB -0.320 41.779 42.059 0.067 0.000 1.291 28 L HN -0.126 8.298 8.230 0.029 -0.176 0.470 29 S N -2.724 112.882 115.700 -0.156 0.000 3.053 29 S HA 0.138 4.522 4.470 -0.144 0.000 0.255 29 S C -0.545 173.960 174.600 -0.158 0.000 0.976 29 S CA -0.789 57.329 58.200 -0.137 0.000 1.159 29 S CB -0.003 63.153 63.200 -0.074 0.000 1.110 29 S HN -0.079 8.041 8.310 -0.142 0.105 0.633 30 A N 2.371 125.042 122.820 -0.247 0.000 2.445 30 A HA 0.141 4.391 4.320 -0.117 0.000 0.270 30 A C -2.099 175.358 177.584 -0.211 0.000 1.495 30 A CA -0.083 51.834 52.037 -0.200 0.000 0.840 30 A CB 1.495 20.386 19.000 -0.181 0.000 1.472 30 A HN -0.840 7.090 8.150 -0.368 0.000 0.541 31 S N -4.882 110.732 115.700 -0.143 0.000 2.638 31 S HA 0.125 4.514 4.470 -0.135 0.000 0.274 31 S C 0.220 174.793 174.600 -0.044 0.000 1.157 31 S CA -0.921 57.219 58.200 -0.099 0.000 0.826 31 S CB 3.595 66.761 63.200 -0.057 0.000 1.139 31 S HN -0.461 7.790 8.310 -0.098 0.000 0.474 32 V N 2.563 122.469 119.914 -0.013 0.000 2.282 32 V HA -0.482 3.676 4.120 0.063 0.000 0.249 32 V C 1.366 177.484 176.094 0.040 0.000 1.057 32 V CA 4.716 67.037 62.300 0.035 0.000 1.032 32 V CB -0.280 31.569 31.823 0.044 0.000 0.645 32 V HN 0.927 9.104 8.190 -0.021 0.000 0.447 33 Q N -2.075 117.738 119.800 0.021 0.000 2.061 33 Q HA -0.446 3.910 4.340 0.027 0.000 0.204 33 Q C 1.755 177.768 176.000 0.022 0.000 0.984 33 Q CA 3.142 58.957 55.803 0.020 0.000 0.846 33 Q CB -0.766 27.977 28.738 0.009 0.000 0.902 33 Q HN 0.118 8.394 8.270 0.010 0.000 0.421 34 D N 0.936 121.344 120.400 0.013 0.000 2.108 34 D HA -0.314 4.335 4.640 0.014 0.000 0.190 34 D C 2.273 178.603 176.300 0.049 0.000 0.995 34 D CA 2.923 56.934 54.000 0.019 0.000 0.834 34 D CB -0.116 40.684 40.800 -0.001 0.000 0.967 34 D HN -0.824 7.479 8.370 -0.001 0.067 0.446 35 I N -0.096 120.520 120.570 0.076 0.000 2.091 35 I HA -0.624 3.633 4.170 0.144 0.000 0.239 35 I C 1.950 178.122 176.117 0.092 0.000 1.061 35 I CA 4.253 65.630 61.300 0.127 0.000 1.317 35 I CB -0.002 38.120 38.000 0.203 0.000 1.031 35 I HN 0.005 8.251 8.210 0.060 0.000 0.401 36 L N -0.965 120.305 121.223 0.077 0.000 2.011 36 L HA -0.606 3.776 4.340 0.069 0.000 0.225 36 L C 2.402 179.296 176.870 0.041 0.000 1.084 36 L CA 3.641 58.516 54.840 0.059 0.000 0.791 36 L CB -0.903 41.185 42.059 0.048 0.000 0.898 36 L HN 0.411 8.688 8.230 0.078 0.000 0.440 37 G N -3.143 105.675 108.800 0.030 0.000 2.513 37 G HA2 -0.489 3.473 3.960 0.003 0.000 0.219 37 G HA3 -0.489 3.481 3.960 0.016 0.000 0.219 37 G C 1.490 176.408 174.900 0.029 0.000 1.160 37 G CA 2.485 47.596 45.100 0.018 0.000 0.767 37 G HN 0.399 8.707 8.290 0.031 0.000 0.571 38 S N 2.973 118.701 115.700 0.046 0.000 2.344 38 S HA -0.268 4.229 4.470 0.045 0.000 0.217 38 S C 2.222 176.854 174.600 0.055 0.000 1.033 38 S CA 3.730 61.962 58.200 0.054 0.000 1.017 38 S CB -0.275 62.969 63.200 0.072 0.000 0.941 38 S HN -0.368 7.888 8.310 0.053 0.086 0.430 39 V N 2.646 122.598 119.914 0.063 0.000 2.252 39 V HA -0.588 3.564 4.120 0.054 0.000 0.249 39 V C 1.836 177.966 176.094 0.060 0.000 1.056 39 V CA 4.857 67.193 62.300 0.059 0.000 1.022 39 V CB -0.075 31.787 31.823 0.065 0.000 0.641 39 V HN 0.525 8.649 8.190 0.073 0.109 0.445 40 T N -0.381 114.203 114.554 0.049 0.000 2.714 40 T HA -0.486 3.901 4.350 0.062 0.000 0.268 40 T C 1.204 175.946 174.700 0.070 0.000 1.036 40 T CA 4.704 66.826 62.100 0.037 0.000 1.148 40 T CB -0.364 68.489 68.868 -0.025 0.000 0.856 40 T HN 0.702 8.838 8.240 0.042 0.129 0.462 41 E N -2.279 117.953 120.200 0.053 0.000 2.110 41 E HA -0.279 4.109 4.350 0.063 0.000 0.193 41 E C 1.185 177.828 176.600 0.072 0.000 0.988 41 E CA 2.394 58.830 56.400 0.060 0.000 0.804 41 E CB 0.131 29.857 29.700 0.042 0.000 0.745 41 E HN -0.454 7.812 8.360 0.042 0.119 0.458 42 K N -3.251 117.185 120.400 0.060 0.000 2.097 42 K HA -0.215 4.121 4.320 0.026 0.000 0.206 42 K C 1.343 177.974 176.600 0.052 0.000 1.049 42 K CA 0.367 56.677 56.287 0.039 0.000 0.933 42 K CB 0.185 32.695 32.500 0.017 0.000 0.717 42 K HN -0.190 7.979 8.250 0.056 0.115 0.442 43 L N -0.130 121.161 121.223 0.114 0.000 2.514 43 L HA -0.102 4.273 4.340 0.060 0.000 0.280 43 L C 0.567 177.515 176.870 0.130 0.000 1.223 43 L CA 0.077 55.014 54.840 0.162 0.000 0.864 43 L CB -0.272 42.012 42.059 0.375 0.000 1.118 43 L HN -0.554 7.648 8.230 0.126 0.103 0.494 44 Q N 2.747 122.495 119.800 -0.086 0.000 2.388 44 Q HA -0.162 4.148 4.340 -0.050 0.000 0.246 44 Q C -0.868 174.924 176.000 -0.347 0.000 1.246 44 Q CA 1.457 57.165 55.803 -0.159 0.000 0.895 44 Q CB -0.565 28.064 28.738 -0.182 0.000 1.510 44 Q HN 0.469 8.661 8.270 -0.130 0.000 0.503 45 Y N 1.893 122.191 120.300 -0.004 0.000 3.006 45 Y HA 0.142 4.692 4.550 0.000 0.000 0.236 45 Y C -0.125 175.775 175.900 0.000 0.000 1.088 45 Y CA 0.194 58.294 58.100 0.000 0.000 1.307 45 Y CB 2.598 41.060 38.460 0.004 0.000 1.445 45 Y HN 0.116 8.478 8.280 0.137 0.000 0.433 46 S N -3.200 112.605 115.700 0.176 0.000 2.636 46 S HA 0.128 4.639 4.470 0.067 0.000 0.266 46 S C -1.556 173.086 174.600 0.070 0.000 1.116 46 S CA -0.079 58.178 58.200 0.094 0.000 0.893 46 S CB 0.432 63.683 63.200 0.086 0.000 1.171 46 S HN -0.394 8.034 8.310 0.196 0.000 0.482 47 E N -0.474 119.753 120.200 0.046 0.000 2.434 47 E HA 0.225 4.598 4.350 0.037 0.000 0.243 47 E C -1.358 175.259 176.600 0.028 0.000 1.250 47 E CA -0.412 56.008 56.400 0.034 0.000 1.568 47 E CB -0.157 29.557 29.700 0.024 0.000 1.435 47 E HN 0.126 8.510 8.360 0.040 0.000 0.432 48 E N -0.206 120.013 120.200 0.031 0.000 2.416 48 E HA 0.258 4.618 4.350 0.016 0.000 0.273 48 E C -2.099 174.508 176.600 0.012 0.000 0.935 48 E CA -3.180 53.231 56.400 0.018 0.000 0.784 48 E CB 2.305 32.014 29.700 0.014 0.000 1.301 48 E HN -0.791 7.521 8.360 0.043 0.073 0.454 49 P HA 0.010 4.432 4.420 0.003 0.000 0.245 49 P C -2.125 175.162 177.300 -0.022 0.000 1.212 49 P CA 0.506 63.604 63.100 -0.002 0.000 0.774 49 P CB 0.523 32.223 31.700 0.001 0.000 0.999 50 A N -4.043 118.759 122.820 -0.030 0.000 3.422 50 A HA 0.193 4.553 4.320 -0.088 -0.094 0.271 50 A C -0.068 177.475 177.584 -0.069 0.000 1.104 50 A CA -0.346 51.654 52.037 -0.060 0.000 0.899 50 A CB 0.255 19.230 19.000 -0.043 0.000 1.309 50 A HN -0.529 7.524 8.150 -0.017 0.087 0.580 51 G N 0.395 109.139 108.800 -0.094 0.000 3.455 51 G HA2 -0.094 3.870 3.960 0.007 0.000 0.250 51 G HA3 -0.094 3.889 3.960 0.039 0.000 0.250 51 G C -1.312 173.498 174.900 -0.150 0.000 1.071 51 G CA -0.762 44.310 45.100 -0.046 0.000 1.812 51 G HN 0.250 8.493 8.290 -0.111 -0.019 0.643 52 R N -1.081 119.339 120.500 -0.134 0.000 1.470 52 R HA -0.337 3.951 4.340 -0.086 0.000 0.398 52 R C -1.883 174.232 176.300 -0.307 0.000 1.311 52 R CA 0.979 57.003 56.100 -0.127 0.000 1.214 52 R CB -0.123 30.176 30.300 -0.001 0.000 3.485 52 R HN -0.305 7.825 8.270 -0.094 0.084 0.483 53 E N 4.265 124.341 120.200 -0.207 0.000 2.367 53 E HA 0.181 4.350 4.350 -0.302 0.000 0.273 53 E C -0.921 175.635 176.600 -0.072 0.000 0.903 53 E CA -1.051 55.221 56.400 -0.213 0.000 0.764 53 E CB 2.977 32.543 29.700 -0.223 0.000 1.252 53 E HN -0.112 8.173 8.360 -0.125 0.000 0.446 54 D N 2.370 122.754 120.400 -0.027 0.000 3.088 54 D HA 0.225 4.868 4.640 0.004 0.000 0.310 54 D C -0.940 175.370 176.300 0.017 0.000 1.351 54 D CA -0.629 53.378 54.000 0.011 0.000 0.921 54 D CB -1.070 39.755 40.800 0.040 0.000 1.045 54 D HN 0.307 8.665 8.370 -0.021 0.000 0.504 55 S N -1.842 113.860 115.700 0.003 0.000 3.312 55 S HA -0.403 4.071 4.470 0.007 0.000 0.667 55 S C -1.460 173.161 174.600 0.035 0.000 0.777 55 S CA 0.489 58.699 58.200 0.016 0.000 1.365 55 S CB 0.340 63.554 63.200 0.024 0.000 1.146 55 S HN -0.045 8.207 8.310 -0.014 0.050 0.726 56 L N 1.312 122.555 121.223 0.033 0.000 2.325 56 L HA 0.158 4.543 4.340 0.075 0.000 0.281 56 L C -0.768 176.146 176.870 0.073 0.000 1.004 56 L CA -1.006 53.868 54.840 0.057 0.000 0.823 56 L CB 0.576 42.661 42.059 0.043 0.000 1.236 56 L HN -0.057 8.184 8.230 0.018 0.000 0.415 57 I N -0.405 120.227 120.570 0.104 0.000 2.493 57 I HA 0.404 4.632 4.170 0.097 0.000 0.298 57 I C -1.837 174.368 176.117 0.145 0.000 0.998 57 I CA -1.742 59.631 61.300 0.121 0.000 1.137 57 I CB 2.966 41.050 38.000 0.139 0.000 1.310 57 I HN 0.700 8.868 8.210 0.120 0.114 0.445 58 L N 4.164 125.469 121.223 0.136 0.000 2.399 58 L HA 0.618 5.230 4.340 0.161 -0.175 0.266 58 L C -0.962 176.001 176.870 0.155 0.000 1.114 58 L CA -0.254 54.675 54.840 0.148 0.000 0.804 58 L CB 1.711 43.849 42.059 0.132 0.000 1.146 58 L HN 0.297 8.598 8.230 0.119 0.000 0.451 59 V N 2.236 122.242 119.914 0.153 0.000 2.924 59 V HA 0.151 4.469 4.120 0.097 -0.141 0.300 59 V C -2.211 173.942 176.094 0.099 0.000 1.227 59 V CA -1.190 61.159 62.300 0.080 0.000 0.954 59 V CB 4.538 36.297 31.823 -0.106 0.000 1.055 59 V HN 0.026 8.259 8.190 0.195 0.073 0.429 60 A N 6.663 129.510 122.820 0.046 0.000 2.276 60 A HA 0.586 5.134 4.320 0.097 -0.170 0.300 60 A C -1.553 175.991 177.584 -0.067 0.000 1.235 60 A CA -1.294 50.761 52.037 0.029 0.000 0.867 60 A CB 0.993 20.004 19.000 0.018 0.000 1.137 60 A HN 0.136 8.307 8.150 0.036 0.000 0.527 61 V N 5.471 125.337 119.914 -0.081 0.000 2.495 61 V HA 0.378 4.552 4.120 -0.194 -0.169 0.298 61 V C -0.579 175.314 176.094 -0.335 0.000 1.031 61 V CA -1.159 61.030 62.300 -0.186 0.000 0.871 61 V CB 2.860 34.482 31.823 -0.335 0.000 0.988 61 V HN 1.292 9.373 8.190 0.036 0.131 0.432 62 S N 5.638 121.172 115.700 -0.276 0.000 2.704 62 S HA 0.597 4.782 4.470 -0.716 -0.144 0.305 62 S C 0.103 174.635 174.600 -0.113 0.000 1.107 62 S CA -1.643 56.353 58.200 -0.341 0.000 0.993 62 S CB 2.426 65.499 63.200 -0.211 0.000 1.110 62 S HN -0.050 8.152 8.310 -0.181 0.000 0.534 63 S N 3.588 119.251 115.700 -0.061 0.000 3.944 63 S HA -0.150 4.382 4.470 0.103 0.000 0.215 63 S C -0.728 173.869 174.600 -0.005 0.000 1.220 63 S CA 2.078 60.297 58.200 0.032 0.000 0.950 63 S CB -0.860 62.360 63.200 0.034 0.000 1.615 63 S HN 0.220 8.453 8.310 -0.129 0.000 0.466 64 S N 1.581 117.273 115.700 -0.013 0.000 1.962 64 S HA 0.070 4.534 4.470 -0.010 0.000 0.193 64 S C -0.347 174.236 174.600 -0.027 0.000 0.756 64 S CA 1.097 59.285 58.200 -0.020 0.000 1.439 64 S CB 0.917 64.100 63.200 -0.028 0.000 0.887 64 S HN 0.450 8.714 8.310 -0.011 0.039 0.347 65 G N 2.003 110.774 108.800 -0.047 0.000 2.164 65 G HA2 -0.265 3.641 3.960 -0.091 0.000 0.154 65 G HA3 -0.265 3.668 3.960 -0.046 0.000 0.154 65 G C -1.925 172.934 174.900 -0.068 0.000 1.014 65 G CA -0.044 45.018 45.100 -0.064 0.000 0.683 65 G HN -0.510 7.745 8.290 -0.058 0.000 0.500 66 E N 1.130 121.289 120.200 -0.068 0.000 1.944 66 E HA -0.074 4.257 4.350 -0.030 0.000 0.272 66 E C -0.572 175.985 176.600 -0.073 0.000 1.195 66 E CA -0.824 55.544 56.400 -0.053 0.000 0.926 66 E CB -0.381 29.291 29.700 -0.047 0.000 1.051 66 E HN 0.046 8.363 8.360 -0.071 0.000 0.404 67 K N 5.817 126.182 120.400 -0.059 0.000 2.174 67 K HA 0.527 5.020 4.320 -0.146 -0.260 0.275 67 K C -0.470 176.148 176.600 0.031 0.000 1.015 67 K CA -1.192 55.042 56.287 -0.089 0.000 0.933 67 K CB 1.509 33.878 32.500 -0.218 0.000 1.025 67 K HN -0.254 7.981 8.250 -0.026 0.000 0.463 68 V N 3.313 123.245 119.914 0.030 0.000 2.380 68 V HA 0.155 4.341 4.120 0.110 0.000 0.272 68 V C -1.170 175.002 176.094 0.131 0.000 1.011 68 V CA -1.031 61.319 62.300 0.083 0.000 0.826 68 V CB 0.901 32.747 31.823 0.039 0.000 1.040 68 V HN 0.097 8.274 8.190 -0.023 0.000 0.441 69 L N 7.764 129.135 121.223 0.247 0.000 2.700 69 L HA -0.175 4.358 4.340 0.322 0.000 0.272 69 L C -0.471 176.484 176.870 0.142 0.000 1.176 69 L CA 0.777 55.782 54.840 0.275 0.000 0.961 69 L CB -0.362 41.868 42.059 0.286 0.000 1.249 69 L HN 0.420 8.832 8.230 0.303 0.000 0.487 70 L N 6.936 128.234 121.223 0.125 0.000 2.543 70 L HA 0.029 4.412 4.340 0.071 0.000 0.231 70 L C -0.191 176.723 176.870 0.073 0.000 1.194 70 L CA -0.107 54.784 54.840 0.086 0.000 0.823 70 L CB 0.905 43.014 42.059 0.085 0.000 1.374 70 L HN 0.041 8.356 8.230 0.141 0.000 0.507 71 Q N -2.479 117.352 119.800 0.051 0.000 2.451 71 Q HA 0.391 4.758 4.340 0.045 0.000 0.281 71 Q C -1.772 174.245 176.000 0.029 0.000 1.099 71 Q CA -2.590 53.236 55.803 0.038 0.000 0.806 71 Q CB 2.498 31.251 28.738 0.025 0.000 1.419 71 Q HN -0.017 8.279 8.270 0.044 0.000 0.427 72 P HA -0.002 4.428 4.420 0.018 0.000 0.245 72 P C -0.728 176.574 177.300 0.002 0.000 1.212 72 P CA 1.107 64.216 63.100 0.015 0.000 0.774 72 P CB 0.071 31.780 31.700 0.016 0.000 0.999 73 T N -5.211 109.344 114.554 0.002 0.000 3.316 73 T HA 0.098 4.442 4.350 -0.011 0.000 0.253 73 T C -0.592 174.101 174.700 -0.011 0.000 0.995 73 T CA -1.563 60.533 62.100 -0.006 0.000 1.031 73 T CB -0.402 68.464 68.868 -0.003 0.000 1.125 73 T HN -0.349 7.821 8.240 0.007 0.074 0.539 74 E N 1.631 121.821 120.200 -0.017 0.000 2.602 74 E HA 0.092 4.433 4.350 -0.015 0.000 0.255 74 E C -1.089 175.485 176.600 -0.044 0.000 1.268 74 E CA -0.706 55.679 56.400 -0.024 0.000 1.007 74 E CB 1.676 31.363 29.700 -0.022 0.000 1.208 74 E HN -0.154 8.138 8.360 -0.017 0.058 0.584 75 D N -1.622 118.747 120.400 -0.052 0.000 3.093 75 D HA -0.031 4.567 4.640 -0.070 0.000 0.206 75 D C -0.732 175.510 176.300 -0.096 0.000 1.512 75 D CA 0.839 54.800 54.000 -0.065 0.000 1.420 75 D CB 1.164 41.938 40.800 -0.043 0.000 1.166 75 D HN 0.256 8.599 8.370 -0.044 0.000 0.285 76 C N 2.213 121.471 119.300 -0.069 0.000 2.206 76 C HA 0.336 4.725 4.460 -0.119 0.000 0.324 76 C C 0.132 175.093 174.990 -0.048 0.000 1.120 76 C CA -1.348 57.627 59.018 -0.072 0.000 1.546 76 C CB -0.911 26.809 27.740 -0.033 0.000 2.023 76 C HN 0.242 8.445 8.230 -0.045 0.000 0.448 77 V N 6.723 126.579 119.914 -0.096 0.000 2.543 77 V HA -0.077 4.063 4.120 0.032 0.000 0.232 77 V C 1.387 177.585 176.094 0.173 0.000 1.087 77 V CA 1.072 63.378 62.300 0.010 0.000 1.113 77 V CB 0.369 32.180 31.823 -0.020 0.000 0.779 77 V HN 0.110 8.160 8.190 -0.234 0.000 0.495 78 F N -3.957 116.005 119.950 0.018 0.000 2.167 78 F HA -0.270 4.275 4.527 0.029 0.000 0.301 78 F C 0.953 176.761 175.800 0.012 0.000 1.066 78 F CA 2.092 60.103 58.000 0.020 0.000 1.285 78 F CB -2.061 36.947 39.000 0.013 0.000 1.032 78 F HN 0.261 8.506 8.300 -0.093 0.000 0.495 79 T N -3.969 110.697 114.554 0.186 0.000 2.901 79 T HA -0.168 4.242 4.350 0.100 0.000 0.252 79 T C 0.442 175.182 174.700 0.067 0.000 1.035 79 T CA 2.454 64.614 62.100 0.099 0.000 1.142 79 T CB 0.384 69.288 68.868 0.060 0.000 0.869 79 T HN -0.496 7.800 8.240 0.137 0.026 0.442 80 A N 0.808 123.662 122.820 0.056 0.000 1.884 80 A HA -0.208 4.127 4.320 0.025 0.000 0.219 80 A C 0.667 178.272 177.584 0.036 0.000 1.197 80 A CA 1.673 53.732 52.037 0.037 0.000 0.637 80 A CB -0.379 18.640 19.000 0.032 0.000 0.827 80 A HN -0.735 7.280 8.150 0.054 0.167 0.450 81 L N -0.669 120.589 121.223 0.058 0.000 2.628 81 L HA -0.260 4.087 4.340 0.013 0.000 0.274 81 L C 0.801 177.677 176.870 0.010 0.000 1.209 81 L CA 0.849 55.710 54.840 0.034 0.000 0.930 81 L CB -0.389 41.708 42.059 0.063 0.000 1.183 81 L HN -0.269 8.017 8.230 0.093 0.000 0.492 82 G N 4.395 113.182 108.800 -0.022 0.000 2.311 82 G HA2 -0.196 3.757 3.960 -0.013 0.000 0.274 82 G HA3 -0.196 3.738 3.960 -0.043 0.000 0.274 82 G C 0.266 175.148 174.900 -0.031 0.000 1.511 82 G CA 0.577 45.660 45.100 -0.028 0.000 1.041 82 G HN 0.224 8.492 8.290 -0.037 0.000 0.527 83 I N -1.152 119.392 120.570 -0.042 0.000 2.900 83 I HA -0.044 4.114 4.170 -0.021 0.000 0.251 83 I C 0.992 177.072 176.117 -0.060 0.000 1.102 83 I CA 1.308 62.587 61.300 -0.035 0.000 1.457 83 I CB 0.254 38.241 38.000 -0.021 0.000 1.285 83 I HN -0.139 8.042 8.210 -0.047 0.000 0.459 84 N N 1.885 120.534 118.700 -0.084 0.000 3.091 84 N HA -0.014 4.690 4.740 -0.060 0.000 0.301 84 N C -1.650 173.659 175.510 -0.334 0.000 1.325 84 N CA 0.022 53.002 53.050 -0.117 0.000 1.143 84 N CB -1.459 36.986 38.487 -0.069 0.000 1.450 84 N HN 0.121 8.457 8.380 -0.073 0.000 0.542 85 S N -1.480 113.991 115.700 -0.381 0.000 2.536 85 S HA 0.451 4.553 4.470 -0.835 -0.133 0.298 85 S C -1.365 172.885 174.600 -0.584 0.000 1.083 85 S CA -1.538 56.320 58.200 -0.570 0.000 0.995 85 S CB 3.067 66.121 63.200 -0.244 0.000 1.058 85 S HN -0.477 7.621 8.310 -0.215 0.082 0.488 86 H N -1.324 117.663 119.070 -0.139 0.000 2.771 86 H HA 0.419 4.885 4.556 -0.149 0.000 0.361 86 H C -1.864 173.557 175.328 0.153 0.000 1.108 86 H CA -1.869 54.055 56.048 -0.206 0.000 1.201 86 H CB 2.174 31.373 29.762 -0.939 0.000 1.681 86 H HN 0.941 8.700 8.280 -0.656 0.128 0.534 87 L N 1.546 122.981 121.223 0.354 0.000 2.326 87 L HA 0.406 5.107 4.340 0.301 -0.180 0.278 87 L C -1.676 175.423 176.870 0.382 0.000 1.092 87 L CA -0.425 54.617 54.840 0.336 0.000 0.810 87 L CB 1.259 43.462 42.059 0.241 0.000 1.153 87 L HN 0.600 9.065 8.230 0.392 0.000 0.439 88 F N 2.067 122.099 119.950 0.137 0.000 2.507 88 F HA 0.656 5.546 4.527 0.192 -0.248 0.328 88 F C -1.090 174.768 175.800 0.096 0.000 1.136 88 F CA -1.887 56.191 58.000 0.129 0.000 0.930 88 F CB 3.916 42.954 39.000 0.063 0.000 1.166 88 F HN 1.110 9.534 8.300 0.422 0.130 0.436 89 A N 5.288 128.219 122.820 0.185 0.000 2.267 89 A HA 0.854 5.534 4.320 0.165 -0.261 0.315 89 A C -1.351 176.325 177.584 0.153 0.000 1.297 89 A CA -1.798 50.330 52.037 0.153 0.000 0.865 89 A CB 0.945 20.011 19.000 0.110 0.000 1.165 89 A HN 0.366 8.574 8.150 0.096 0.000 0.513 90 C N 3.083 122.480 119.300 0.162 0.000 3.295 90 C HA 0.417 4.958 4.460 0.135 0.000 0.341 90 C C -0.685 174.392 174.990 0.145 0.000 1.418 90 C CA -2.411 56.698 59.018 0.153 0.000 1.240 90 C CB 2.968 30.813 27.740 0.174 0.000 1.562 90 C HN 0.617 8.948 8.230 0.167 0.000 0.457 91 T N -2.907 111.724 114.554 0.127 0.000 2.652 91 T HA -0.048 4.555 4.350 0.098 -0.194 0.345 91 T C 1.485 176.270 174.700 0.142 0.000 1.051 91 T CA 0.225 62.392 62.100 0.112 0.000 1.021 91 T CB 1.213 70.135 68.868 0.090 0.000 1.141 91 T HN -0.006 8.307 8.240 0.121 0.000 0.518 92 R N -1.152 119.413 120.500 0.109 0.000 2.127 92 R HA -0.119 4.312 4.340 0.152 0.000 0.217 92 R C 1.431 177.793 176.300 0.103 0.000 1.074 92 R CA 3.566 59.726 56.100 0.101 0.000 0.991 92 R CB -0.299 30.021 30.300 0.035 0.000 0.895 92 R HN 0.423 8.741 8.270 0.080 0.000 0.450 93 D N -4.476 115.975 120.400 0.086 0.000 2.347 93 D HA -0.067 4.610 4.640 0.062 0.000 0.213 93 D C 0.905 177.268 176.300 0.104 0.000 0.985 93 D CA 1.646 55.692 54.000 0.077 0.000 0.879 93 D CB -0.556 40.277 40.800 0.054 0.000 0.919 93 D HN 0.213 8.630 8.370 0.077 0.000 0.526 94 S N -0.744 115.035 115.700 0.132 0.000 2.492 94 S HA 0.024 4.557 4.470 0.105 0.000 0.218 94 S C 0.656 175.357 174.600 0.168 0.000 1.016 94 S CA 1.146 59.425 58.200 0.132 0.000 0.916 94 S CB 0.788 64.062 63.200 0.124 0.000 0.791 94 S HN -0.607 7.615 8.310 0.139 0.171 0.513 95 Y N 2.328 122.660 120.300 0.055 0.000 2.139 95 Y HA -0.386 4.206 4.550 0.070 0.000 0.282 95 Y C 1.580 177.487 175.900 0.011 0.000 1.179 95 Y CA 3.302 61.429 58.100 0.045 0.000 1.161 95 Y CB -0.162 38.319 38.460 0.035 0.000 0.970 95 Y HN -0.635 7.710 8.280 0.302 0.116 0.511 96 E N -2.185 118.226 120.200 0.352 0.000 2.112 96 E HA -0.323 4.176 4.350 0.249 0.000 0.190 96 E C 1.079 177.714 176.600 0.058 0.000 0.979 96 E CA 2.440 58.967 56.400 0.211 0.000 0.814 96 E CB 0.022 29.826 29.700 0.173 0.000 0.762 96 E HN 0.179 8.733 8.360 0.328 0.003 0.460 97 A N -1.208 121.649 122.820 0.063 0.000 2.131 97 A HA -0.171 4.161 4.320 0.021 0.000 0.220 97 A C 0.762 178.343 177.584 -0.004 0.000 1.158 97 A CA 0.971 53.026 52.037 0.031 0.000 0.665 97 A CB -0.356 18.674 19.000 0.052 0.000 0.795 97 A HN -0.307 7.811 8.150 0.098 0.091 0.460 98 L N -1.607 119.586 121.223 -0.051 0.000 2.514 98 L HA -0.140 4.190 4.340 -0.016 0.000 0.280 98 L C -1.073 175.650 176.870 -0.245 0.000 1.223 98 L CA 0.749 55.482 54.840 -0.178 0.000 0.864 98 L CB 0.368 42.199 42.059 -0.381 0.000 1.118 98 L HN -0.729 7.297 8.230 -0.043 0.178 0.494 99 V N 0.286 120.042 119.914 -0.263 0.000 2.789 99 V HA 0.321 4.352 4.120 -0.149 0.000 0.311 99 V C -2.686 173.330 176.094 -0.130 0.000 1.073 99 V CA -3.546 58.676 62.300 -0.130 0.000 0.921 99 V CB 3.209 35.027 31.823 -0.008 0.000 1.009 99 V HN 0.118 8.179 8.190 -0.216 0.000 0.426 100 P HA 0.057 4.467 4.420 -0.016 0.000 0.276 100 P C -1.008 176.310 177.300 0.029 0.000 1.243 100 P CA -0.825 62.275 63.100 0.000 0.000 0.768 100 P CB 0.226 31.938 31.700 0.020 0.000 0.856 101 L N 3.496 124.587 121.223 -0.220 0.000 2.489 101 L HA -0.085 3.949 4.340 -0.511 0.000 0.285 101 L C -0.188 176.556 176.870 -0.209 0.000 1.259 101 L CA 0.271 54.849 54.840 -0.438 0.000 0.828 101 L CB -1.504 40.046 42.059 -0.848 0.000 1.094 101 L HN -0.160 7.798 8.230 -0.453 0.000 0.524 102 P HA 0.050 4.452 4.420 -0.030 0.000 0.312 102 P C -1.542 175.728 177.300 -0.049 0.000 1.307 102 P CA -0.430 62.628 63.100 -0.070 0.000 0.738 102 P CB 0.618 32.288 31.700 -0.050 0.000 1.422 103 E N -2.728 117.460 120.200 -0.020 0.000 2.923 103 E HA 0.179 4.525 4.350 -0.007 0.000 0.266 103 E C -1.052 175.545 176.600 -0.004 0.000 1.157 103 E CA -0.556 55.840 56.400 -0.006 0.000 0.795 103 E CB 0.138 29.841 29.700 0.004 0.000 1.454 103 E HN -0.037 8.315 8.360 -0.013 0.000 0.386 104 E N 1.607 121.803 120.200 -0.007 0.000 2.449 104 E HA 0.305 4.655 4.350 0.000 0.000 0.254 104 E C -1.203 175.397 176.600 0.000 0.000 0.907 104 E CA -1.461 54.938 56.400 -0.002 0.000 0.840 104 E CB 2.923 32.622 29.700 -0.001 0.000 1.459 104 E HN 0.194 8.546 8.360 -0.013 0.000 0.407 105 I N 0.378 120.949 120.570 0.002 0.000 3.832 105 I HA 0.072 4.244 4.170 0.003 0.000 0.324 105 I C -0.324 175.795 176.117 0.005 0.000 1.447 105 I CA 0.532 61.834 61.300 0.003 0.000 1.242 105 I CB -0.673 37.328 38.000 0.003 0.000 1.212 105 I HN 0.246 8.458 8.210 0.002 0.000 0.415 106 Q N 0.325 120.128 119.800 0.006 0.000 2.823 106 Q HA 0.196 4.543 4.340 0.011 0.000 0.230 106 Q C -0.736 175.274 176.000 0.018 0.000 1.026 106 Q CA -1.535 54.275 55.803 0.012 0.000 0.940 106 Q CB 2.512 31.259 28.738 0.014 0.000 1.382 106 Q HN -0.632 7.541 8.270 0.003 0.099 0.502 107 V N -0.685 119.252 119.914 0.038 0.000 2.486 107 V HA -0.123 4.016 4.120 0.032 0.000 0.290 107 V C -0.430 175.671 176.094 0.010 0.000 0.991 107 V CA 0.869 63.199 62.300 0.050 0.000 1.142 107 V CB -1.341 30.579 31.823 0.162 0.000 0.926 107 V HN -0.008 8.210 8.190 0.046 0.000 0.472 108 S N 7.995 123.685 115.700 -0.017 0.000 2.615 108 S HA 0.506 4.998 4.470 0.037 0.000 0.269 108 S C -1.554 173.045 174.600 -0.000 0.000 1.161 108 S CA -1.722 56.481 58.200 0.005 0.000 0.817 108 S CB 1.873 65.080 63.200 0.012 0.000 1.131 108 S HN -0.043 8.255 8.310 -0.019 0.000 0.467 109 P HA 0.037 4.462 4.420 0.009 0.000 0.215 109 P C 0.817 178.126 177.300 0.014 0.000 1.157 109 P CA 0.933 64.052 63.100 0.031 0.000 0.856 109 P CB 0.505 32.243 31.700 0.062 0.000 0.786 110 G N -0.592 108.218 108.800 0.016 0.000 2.505 110 G HA2 -0.255 3.708 3.960 0.005 0.000 0.214 110 G HA3 -0.255 3.709 3.960 0.007 0.000 0.214 110 G C -0.802 174.102 174.900 0.006 0.000 1.237 110 G CA 0.163 45.268 45.100 0.008 0.000 0.802 110 G HN 0.130 8.436 8.290 0.026 0.000 0.549 111 D N -2.089 118.314 120.400 0.006 0.000 10.822 111 D HA -0.302 4.340 4.640 0.004 0.000 0.356 111 D C -0.711 175.591 176.300 0.004 0.000 3.123 111 D CA 1.152 55.155 54.000 0.004 0.000 2.621 111 D CB -0.175 40.626 40.800 0.002 0.000 1.197 111 D HN -0.437 7.938 8.370 0.009 0.000 0.942 112 T N -5.144 109.412 114.554 0.003 0.000 3.708 112 T HA -0.339 4.012 4.350 0.002 0.000 0.375 112 T C -0.270 174.432 174.700 0.003 0.000 0.763 112 T CA 1.491 63.592 62.100 0.003 0.000 1.915 112 T CB -1.075 67.795 68.868 0.003 0.000 1.783 112 T HN 0.411 8.652 8.240 0.003 0.000 0.734 113 E N 0.890 121.091 120.200 0.003 0.000 2.340 113 E HA -0.092 4.259 4.350 0.002 0.000 0.194 113 E C 0.239 176.840 176.600 0.002 0.000 0.996 113 E CA 0.017 56.419 56.400 0.002 0.000 0.869 113 E CB 0.579 30.281 29.700 0.003 0.000 0.835 113 E HN 0.044 8.413 8.360 0.003 -0.008 0.493 114 I N -3.925 116.646 120.570 0.002 0.000 6.390 114 I HA -0.321 3.850 4.170 0.002 0.000 0.126 114 I C -0.685 175.433 176.117 0.002 0.000 1.533 114 I CA 0.245 61.546 61.300 0.002 0.000 2.474 114 I CB -1.668 36.333 38.000 0.002 0.000 2.913 114 I HN -0.501 7.710 8.210 0.002 0.000 0.284 115 S N 2.972 118.674 115.700 0.002 0.000 2.363 115 S HA -0.140 4.331 4.470 0.002 0.000 0.218 115 S C 0.775 175.376 174.600 0.002 0.000 1.035 115 S CA 1.791 59.992 58.200 0.002 0.000 1.043 115 S CB 0.334 63.535 63.200 0.002 0.000 0.986 115 S HN -0.022 8.289 8.310 0.002 0.000 0.423 116 G N -1.742 107.059 108.800 0.002 0.000 2.369 116 G HA2 -0.073 3.888 3.960 0.002 0.000 0.307 116 G HA3 -0.073 3.888 3.960 0.002 0.000 0.307 116 G C -2.700 172.202 174.900 0.003 0.000 1.327 116 G CA -0.556 44.546 45.100 0.002 0.000 0.963 116 G HN -0.623 7.668 8.290 0.002 0.000 0.590 117 P HA 0.090 4.512 4.420 0.003 0.000 0.232 117 P C -1.751 175.551 177.300 0.003 0.000 1.738 117 P CA -0.296 62.806 63.100 0.003 0.000 0.948 117 P CB -1.391 30.311 31.700 0.002 0.000 1.943 118 S N 1.833 117.535 115.700 0.004 0.000 2.269 118 S HA 0.103 4.575 4.470 0.004 0.000 0.194 118 S C -0.224 174.379 174.600 0.005 0.000 1.547 118 S CA -0.925 57.278 58.200 0.004 0.000 1.186 118 S CB 0.335 63.537 63.200 0.004 0.000 1.069 118 S HN -0.062 8.175 8.310 0.003 0.076 0.473 119 S N 5.390 121.093 115.700 0.006 0.000 2.416 119 S HA -0.001 4.474 4.470 0.007 0.000 0.302 119 S C 0.367 174.972 174.600 0.008 0.000 1.120 119 S CA 0.529 58.733 58.200 0.007 0.000 1.067 119 S CB -0.098 63.106 63.200 0.007 0.000 1.057 119 S HN 0.301 8.614 8.310 0.005 0.000 0.518 120 G N 0.000 108.806 108.800 0.009 0.000 5.446 120 G HA2 0.000 nan 3.960 nan 0.000 0.244 120 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 120 G CA 0.000 45.106 45.100 0.011 0.000 0.502 120 G HN 0.000 8.296 8.290 0.009 0.000 0.925