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 2kwp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNKEILAVVE AVSNEKALPR EKIFEALESA LATATKKKYE QEIDVRVQID DATA SEQUENCE RKSGDFDTFR RWLVVDEVTQ PTKEITLEAA RYEDESLNLG DYVEDQIESV DATA SEQUENCE TFDRITTQTA KQVIVQKVRE AERAMLVPR 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 M HA 0.000 4.449 4.480 -0.051 0.000 0.227 1 M C 0.000 176.281 176.300 -0.031 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 N N 4.036 122.711 118.700 -0.041 0.000 2.420 2 N HA 0.164 4.908 4.740 0.007 0.000 0.249 2 N C 0.223 175.708 175.510 -0.041 0.000 1.033 2 N CA -0.259 52.776 53.050 -0.025 0.000 0.944 2 N CB 1.669 40.135 38.487 -0.036 0.000 1.113 2 N HN 0.610 8.834 8.380 -0.059 0.121 0.502 3 K N 4.913 125.305 120.400 -0.014 0.000 2.217 3 K HA -0.302 4.010 4.320 -0.012 0.000 0.202 3 K C 1.429 178.014 176.600 -0.026 0.000 1.051 3 K CA 3.609 59.889 56.287 -0.012 0.000 0.952 3 K CB 0.125 32.628 32.500 0.005 0.000 0.736 3 K HN 0.460 8.713 8.250 0.005 0.000 0.453 4 E N -0.378 119.809 120.200 -0.021 0.000 2.110 4 E HA -0.291 4.069 4.350 0.016 0.000 0.193 4 E C 2.238 178.732 176.600 -0.177 0.000 0.988 4 E CA 2.675 59.065 56.400 -0.017 0.000 0.804 4 E CB -0.623 29.160 29.700 0.138 0.000 0.745 4 E HN 0.076 8.421 8.360 0.009 0.021 0.458 5 I N -0.922 119.413 120.570 -0.391 0.000 2.226 5 I HA -0.439 3.311 4.170 -0.699 0.000 0.245 5 I C 1.890 177.934 176.117 -0.121 0.000 1.100 5 I CA 3.542 64.558 61.300 -0.473 0.000 1.374 5 I CB -0.147 37.593 38.000 -0.433 0.000 1.057 5 I HN -0.704 7.450 8.210 -0.348 -0.153 0.413 6 L N -2.342 118.866 121.223 -0.025 0.000 2.156 6 L HA -0.307 4.143 4.340 0.184 0.000 0.208 6 L C 1.962 178.840 176.870 0.012 0.000 1.095 6 L CA 2.611 57.492 54.840 0.068 0.000 0.770 6 L CB -0.763 41.334 42.059 0.064 0.000 0.914 6 L HN -0.854 7.266 8.230 -0.055 0.077 0.439 7 A N -0.561 122.249 122.820 -0.017 0.000 1.929 7 A HA -0.241 4.078 4.320 -0.002 0.000 0.216 7 A C 1.825 179.393 177.584 -0.027 0.000 1.176 7 A CA 2.840 54.870 52.037 -0.011 0.000 0.628 7 A CB -0.579 18.421 19.000 0.000 0.000 0.816 7 A HN 0.010 8.026 8.150 -0.031 0.115 0.444 8 V N -1.337 118.549 119.914 -0.047 0.000 2.515 8 V HA -0.430 3.676 4.120 -0.023 0.000 0.250 8 V C 1.339 177.371 176.094 -0.104 0.000 1.058 8 V CA 3.213 65.483 62.300 -0.051 0.000 1.064 8 V CB 0.181 31.983 31.823 -0.035 0.000 0.675 8 V HN -0.042 8.110 8.190 -0.063 0.000 0.461 9 V N -0.259 119.563 119.914 -0.155 0.000 2.515 9 V HA -0.534 3.393 4.120 -0.322 0.000 0.250 9 V C 1.825 177.841 176.094 -0.130 0.000 1.058 9 V CA 4.183 66.333 62.300 -0.251 0.000 1.064 9 V CB -0.535 31.060 31.823 -0.380 0.000 0.675 9 V HN -0.684 7.317 8.190 -0.126 0.113 0.461 10 E N -0.581 119.581 120.200 -0.063 0.000 2.152 10 E HA -0.389 3.945 4.350 -0.027 0.000 0.192 10 E C 2.072 178.652 176.600 -0.035 0.000 0.983 10 E CA 3.105 59.486 56.400 -0.032 0.000 0.818 10 E CB -0.464 29.230 29.700 -0.009 0.000 0.758 10 E HN -0.635 7.586 8.360 -0.051 0.109 0.467 11 A N -0.840 121.957 122.820 -0.038 0.000 1.970 11 A HA -0.194 4.114 4.320 -0.021 0.000 0.216 11 A C 1.738 179.299 177.584 -0.039 0.000 1.170 11 A CA 3.059 55.079 52.037 -0.029 0.000 0.645 11 A CB -0.400 18.588 19.000 -0.020 0.000 0.816 11 A HN -0.584 7.429 8.150 -0.044 0.110 0.447 12 V N -1.507 118.370 119.914 -0.062 0.000 2.649 12 V HA -0.287 3.803 4.120 -0.050 0.000 0.248 12 V C 2.177 178.232 176.094 -0.066 0.000 1.054 12 V CA 2.771 65.030 62.300 -0.068 0.000 1.073 12 V CB -1.074 30.689 31.823 -0.100 0.000 0.699 12 V HN -0.136 8.007 8.190 -0.077 0.000 0.463 13 S N 1.031 116.688 115.700 -0.071 0.000 2.355 13 S HA -0.282 4.262 4.470 -0.056 -0.107 0.222 13 S C 1.852 176.433 174.600 -0.031 0.000 1.031 13 S CA 4.117 62.285 58.200 -0.052 0.000 0.993 13 S CB -0.243 62.930 63.200 -0.045 0.000 0.859 13 S HN 0.187 8.448 8.310 -0.081 0.000 0.453 14 N N 0.365 119.049 118.700 -0.026 0.000 2.216 14 N HA -0.187 4.544 4.740 -0.014 0.000 0.183 14 N C 1.491 176.990 175.510 -0.017 0.000 1.017 14 N CA 2.538 55.577 53.050 -0.017 0.000 0.861 14 N CB 0.427 38.906 38.487 -0.013 0.000 0.986 14 N HN -0.669 7.693 8.380 -0.030 0.000 0.428 15 E N -0.613 119.575 120.200 -0.021 0.000 2.107 15 E HA -0.151 4.190 4.350 -0.014 0.000 0.191 15 E C 1.387 177.975 176.600 -0.020 0.000 0.982 15 E CA 2.129 58.518 56.400 -0.018 0.000 0.809 15 E CB 0.229 29.917 29.700 -0.020 0.000 0.756 15 E HN -0.460 7.885 8.360 -0.025 0.000 0.459 16 K N -4.451 115.933 120.400 -0.026 0.000 2.367 16 K HA 0.077 4.384 4.320 -0.021 0.000 0.194 16 K C -0.554 176.033 176.600 -0.021 0.000 1.027 16 K CA -1.202 55.070 56.287 -0.025 0.000 1.075 16 K CB 0.350 32.830 32.500 -0.034 0.000 0.845 16 K HN -0.070 8.043 8.250 -0.031 0.118 0.529 17 A N -2.394 120.415 122.820 -0.019 0.000 2.816 17 A HA -0.310 4.043 4.320 -0.013 -0.040 0.270 17 A C -0.570 177.006 177.584 -0.014 0.000 1.413 17 A CA 1.247 53.276 52.037 -0.014 0.000 0.866 17 A CB -2.105 16.889 19.000 -0.010 0.000 1.032 17 A HN -0.095 7.803 8.150 -0.021 0.240 0.642 18 L N -4.074 117.137 121.223 -0.020 0.000 2.358 18 L HA 0.415 4.748 4.340 -0.011 0.000 0.268 18 L C -1.766 175.094 176.870 -0.016 0.000 1.032 18 L CA -3.711 51.118 54.840 -0.018 0.000 0.805 18 L CB 0.268 42.312 42.059 -0.025 0.000 1.253 18 L HN -0.787 7.377 8.230 -0.027 0.049 0.452 19 P HA 0.121 4.551 4.420 0.016 0.000 0.271 19 P C -0.034 177.275 177.300 0.014 0.000 1.216 19 P CA -0.394 62.714 63.100 0.014 0.000 0.776 19 P CB 0.819 32.534 31.700 0.025 0.000 0.881 20 R N 3.242 123.766 120.500 0.040 0.000 2.103 20 R HA -0.401 3.868 4.340 -0.118 0.000 0.242 20 R C 2.366 178.766 176.300 0.168 0.000 1.142 20 R CA 4.347 60.469 56.100 0.038 0.000 0.960 20 R CB -0.241 30.176 30.300 0.195 0.000 0.858 20 R HN 0.480 8.781 8.270 0.051 0.000 0.439 21 E N -1.000 119.358 120.200 0.265 0.000 2.070 21 E HA -0.352 4.331 4.350 0.555 0.000 0.197 21 E C 1.895 178.618 176.600 0.204 0.000 1.004 21 E CA 3.399 59.989 56.400 0.318 0.000 0.805 21 E CB -0.589 29.198 29.700 0.145 0.000 0.744 21 E HN 0.364 8.830 8.360 0.185 0.005 0.451 22 K N -1.582 118.868 120.400 0.083 0.000 2.063 22 K HA -0.274 4.069 4.320 0.039 0.000 0.208 22 K C 2.405 178.996 176.600 -0.014 0.000 1.048 22 K CA 3.389 59.693 56.287 0.028 0.000 0.928 22 K CB -0.375 32.126 32.500 0.001 0.000 0.713 22 K HN -0.689 7.602 8.250 0.068 0.000 0.442 23 I N -1.678 118.830 120.570 -0.103 0.000 2.127 23 I HA -0.508 3.570 4.170 -0.154 0.000 0.241 23 I C 2.041 178.023 176.117 -0.225 0.000 1.075 23 I CA 3.489 64.651 61.300 -0.231 0.000 1.334 23 I CB -0.198 37.548 38.000 -0.423 0.000 1.040 23 I HN -0.905 7.167 8.210 -0.098 0.078 0.405 24 F N -1.863 118.076 119.950 -0.019 0.000 2.192 24 F HA -0.503 4.007 4.527 -0.029 0.000 0.301 24 F C 2.264 178.046 175.800 -0.030 0.000 1.079 24 F CA 3.829 61.816 58.000 -0.022 0.000 1.303 24 F CB -1.226 37.769 39.000 -0.008 0.000 1.024 24 F HN -0.385 7.679 8.300 -0.394 0.000 0.494 25 E N -1.443 118.841 120.200 0.140 0.000 2.058 25 E HA -0.395 3.997 4.350 0.070 0.000 0.194 25 E C 2.356 178.967 176.600 0.019 0.000 0.997 25 E CA 2.983 59.422 56.400 0.065 0.000 0.801 25 E CB -0.985 28.740 29.700 0.041 0.000 0.746 25 E HN -0.281 8.049 8.360 0.145 0.116 0.450 26 A N -0.484 122.333 122.820 -0.006 0.000 1.898 26 A HA -0.202 4.107 4.320 -0.019 0.000 0.216 26 A C 2.193 179.758 177.584 -0.031 0.000 1.181 26 A CA 2.877 54.899 52.037 -0.024 0.000 0.620 26 A CB -0.693 18.285 19.000 -0.037 0.000 0.819 26 A HN -0.509 7.553 8.150 -0.013 0.081 0.442 27 L N -2.372 118.830 121.223 -0.035 0.000 2.042 27 L HA -0.543 3.773 4.340 -0.040 0.000 0.210 27 L C 2.389 179.201 176.870 -0.097 0.000 1.076 27 L CA 3.312 58.123 54.840 -0.048 0.000 0.749 27 L CB -0.620 41.424 42.059 -0.025 0.000 0.893 27 L HN -0.002 8.205 8.230 -0.038 0.000 0.432 28 E N -0.871 119.290 120.200 -0.064 0.000 2.077 28 E HA -0.503 3.730 4.350 -0.195 0.000 0.193 28 E C 2.500 179.058 176.600 -0.070 0.000 0.989 28 E CA 3.572 59.918 56.400 -0.091 0.000 0.800 28 E CB -0.272 29.422 29.700 -0.010 0.000 0.746 28 E HN 0.432 8.790 8.360 -0.003 0.000 0.452 29 S N -0.524 115.152 115.700 -0.041 0.000 2.399 29 S HA -0.371 4.084 4.470 -0.025 0.000 0.231 29 S C 1.357 175.935 174.600 -0.036 0.000 1.022 29 S CA 3.742 61.923 58.200 -0.030 0.000 0.983 29 S CB -0.523 62.664 63.200 -0.021 0.000 0.803 29 S HN -0.355 7.864 8.310 -0.029 0.074 0.480 30 A N 0.936 123.727 122.820 -0.048 0.000 1.898 30 A HA -0.181 4.122 4.320 -0.028 0.000 0.214 30 A C 2.066 179.615 177.584 -0.057 0.000 1.183 30 A CA 2.904 54.915 52.037 -0.043 0.000 0.622 30 A CB -0.773 18.204 19.000 -0.037 0.000 0.824 30 A HN -0.335 7.665 8.150 -0.054 0.117 0.444 31 L N -1.101 120.055 121.223 -0.112 0.000 1.994 31 L HA -0.468 3.820 4.340 -0.088 0.000 0.208 31 L C 2.252 179.093 176.870 -0.049 0.000 1.071 31 L CA 3.312 58.073 54.840 -0.132 0.000 0.745 31 L CB -0.457 41.381 42.059 -0.368 0.000 0.892 31 L HN 0.156 8.299 8.230 -0.144 0.000 0.431 32 A N -1.703 121.091 122.820 -0.043 0.000 1.883 32 A HA -0.436 3.900 4.320 0.026 0.000 0.217 32 A C 1.849 179.443 177.584 0.018 0.000 1.186 32 A CA 3.510 55.550 52.037 0.004 0.000 0.624 32 A CB -1.054 17.945 19.000 -0.001 0.000 0.822 32 A HN 0.476 8.583 8.150 -0.071 0.000 0.444 33 T N 1.409 115.965 114.554 0.004 0.000 2.665 33 T HA -0.520 3.842 4.350 0.021 0.000 0.268 33 T C 1.828 176.543 174.700 0.025 0.000 1.035 33 T CA 4.907 67.016 62.100 0.014 0.000 1.151 33 T CB -0.190 68.679 68.868 0.002 0.000 0.862 33 T HN -0.510 7.723 8.240 -0.012 0.000 0.438 34 A N -0.144 122.685 122.820 0.015 0.000 2.014 34 A HA -0.110 4.221 4.320 0.018 0.000 0.218 34 A C 1.863 179.471 177.584 0.040 0.000 1.163 34 A CA 2.737 54.785 52.037 0.018 0.000 0.652 34 A CB -0.658 18.344 19.000 0.003 0.000 0.808 34 A HN -0.226 7.925 8.150 0.001 0.000 0.449 35 T N 0.817 115.406 114.554 0.058 0.000 2.674 35 T HA -0.358 4.039 4.350 0.080 0.000 0.265 35 T C 2.381 177.199 174.700 0.196 0.000 1.039 35 T CA 4.057 66.222 62.100 0.108 0.000 1.150 35 T CB -0.487 68.453 68.868 0.121 0.000 0.864 35 T HN 0.351 8.386 8.240 0.042 0.230 0.427 36 K N 0.445 120.960 120.400 0.191 0.000 2.280 36 K HA -0.293 4.318 4.320 0.485 0.000 0.202 36 K C 1.635 178.366 176.600 0.218 0.000 1.047 36 K CA 3.092 59.540 56.287 0.269 0.000 0.942 36 K CB -0.762 31.819 32.500 0.135 0.000 0.739 36 K HN 0.188 8.511 8.250 0.122 0.000 0.457 37 K N -0.865 119.603 120.400 0.114 0.000 2.103 37 K HA -0.254 4.107 4.320 0.069 0.000 0.207 37 K C 1.857 178.476 176.600 0.031 0.000 1.048 37 K CA 2.707 59.032 56.287 0.063 0.000 0.930 37 K CB -0.547 31.971 32.500 0.029 0.000 0.716 37 K HN -0.601 7.560 8.250 0.094 0.146 0.444 38 K N -1.193 119.191 120.400 -0.027 0.000 2.057 38 K HA -0.253 3.997 4.320 -0.118 0.000 0.207 38 K C 1.661 178.137 176.600 -0.206 0.000 1.049 38 K CA 2.799 58.983 56.287 -0.172 0.000 0.931 38 K CB 0.052 32.353 32.500 -0.331 0.000 0.714 38 K HN -0.521 7.719 8.250 0.000 0.010 0.440 39 Y N -4.027 116.292 120.300 0.033 0.000 2.220 39 Y HA -0.192 4.384 4.550 0.043 0.000 0.291 39 Y C 0.479 176.403 175.900 0.041 0.000 1.129 39 Y CA 1.326 59.453 58.100 0.044 0.000 1.161 39 Y CB 0.418 38.916 38.460 0.063 0.000 0.997 39 Y HN -0.878 7.360 8.280 0.072 0.085 0.522 40 E N -3.542 116.773 120.200 0.192 0.000 3.496 40 E HA -0.385 4.023 4.350 0.097 0.000 0.300 40 E C -0.534 176.139 176.600 0.122 0.000 0.877 40 E CA 1.291 57.761 56.400 0.117 0.000 1.050 40 E CB -1.802 27.942 29.700 0.074 0.000 1.532 40 E HN -0.042 8.445 8.360 0.213 0.000 0.447 41 Q N -2.588 117.310 119.800 0.164 0.000 2.201 41 Q HA 0.037 4.436 4.340 0.098 0.000 0.217 41 Q C -1.211 174.852 176.000 0.105 0.000 0.860 41 Q CA -1.207 54.671 55.803 0.124 0.000 0.984 41 Q CB 0.277 29.098 28.738 0.137 0.000 1.095 41 Q HN -0.011 8.336 8.270 0.235 0.064 0.477 42 E N -4.309 115.952 120.200 0.101 0.000 2.228 42 E HA -0.411 3.986 4.350 0.078 0.000 0.213 42 E C -1.487 175.166 176.600 0.089 0.000 1.282 42 E CA 0.479 56.929 56.400 0.083 0.000 0.707 42 E CB -2.192 27.549 29.700 0.068 0.000 1.150 42 E HN 0.337 8.678 8.360 0.109 0.084 0.362 43 I N -8.367 112.254 120.570 0.085 0.000 2.488 43 I HA 0.323 4.679 4.170 0.142 -0.100 0.299 43 I C -0.937 175.194 176.117 0.024 0.000 0.984 43 I CA -1.735 59.611 61.300 0.077 0.000 1.250 43 I CB 2.634 40.636 38.000 0.004 0.000 1.389 43 I HN -0.803 7.463 8.210 0.094 0.000 0.488 44 D N 4.984 125.393 120.400 0.014 0.000 2.325 44 D HA 0.140 4.775 4.640 -0.008 0.000 0.251 44 D C -1.767 174.465 176.300 -0.115 0.000 1.196 44 D CA -0.196 53.784 54.000 -0.033 0.000 0.866 44 D CB 0.418 41.211 40.800 -0.013 0.000 1.101 44 D HN 0.257 8.671 8.370 0.074 0.000 0.476 45 V N 4.035 123.908 119.914 -0.069 0.000 2.604 45 V HA 0.294 4.432 4.120 -0.127 -0.095 0.305 45 V C -1.540 174.543 176.094 -0.017 0.000 1.043 45 V CA -1.751 60.508 62.300 -0.067 0.000 0.888 45 V CB 2.995 34.805 31.823 -0.022 0.000 0.995 45 V HN 0.013 8.184 8.190 -0.031 0.000 0.429 46 R N 6.529 127.041 120.500 0.019 0.000 2.534 46 R HA 0.293 4.648 4.340 0.026 0.000 0.301 46 R C -2.199 174.206 176.300 0.175 0.000 0.961 46 R CA -1.743 54.392 56.100 0.058 0.000 0.871 46 R CB 3.174 33.487 30.300 0.022 0.000 1.170 46 R HN 1.127 9.280 8.270 0.024 0.131 0.446 47 V N 5.647 125.644 119.914 0.138 0.000 2.513 47 V HA 0.484 4.984 4.120 0.356 -0.166 0.299 47 V C -0.650 175.582 176.094 0.230 0.000 1.035 47 V CA -2.309 60.122 62.300 0.218 0.000 0.889 47 V CB 1.990 33.843 31.823 0.050 0.000 0.988 47 V HN 0.359 8.589 8.190 0.066 0.000 0.440 48 Q N 4.776 124.807 119.800 0.386 0.000 2.312 48 Q HA 0.466 5.142 4.340 0.139 -0.253 0.263 48 Q C -0.839 175.328 176.000 0.278 0.000 0.995 48 Q CA -1.466 54.483 55.803 0.244 0.000 0.853 48 Q CB 3.401 32.240 28.738 0.169 0.000 1.300 48 Q HN 0.229 8.863 8.270 0.606 0.000 0.448 49 I N 2.501 123.166 120.570 0.160 0.000 2.562 49 I HA 0.141 4.633 4.170 0.333 -0.122 0.301 49 I C -1.007 175.057 176.117 -0.088 0.000 1.003 49 I CA -1.455 59.937 61.300 0.153 0.000 1.127 49 I CB 1.940 40.052 38.000 0.186 0.000 1.304 49 I HN 0.489 9.039 8.210 0.086 -0.289 0.446 50 D N 5.156 125.505 120.400 -0.086 0.000 2.414 50 D HA 0.336 4.854 4.640 -0.204 0.000 0.232 50 D C -0.495 175.656 176.300 -0.247 0.000 1.070 50 D CA -0.990 52.911 54.000 -0.165 0.000 0.839 50 D CB 1.099 41.856 40.800 -0.072 0.000 1.079 50 D HN 0.745 8.981 8.370 0.007 0.138 0.521 51 R N 5.822 126.079 120.500 -0.405 0.000 2.066 51 R HA -0.404 3.762 4.340 -0.290 0.000 0.232 51 R C 0.481 176.709 176.300 -0.121 0.000 1.131 51 R CA 3.132 59.039 56.100 -0.321 0.000 0.955 51 R CB 0.081 30.172 30.300 -0.347 0.000 0.851 51 R HN 0.321 8.315 8.270 -0.460 0.000 0.432 52 K N -2.841 117.495 120.400 -0.107 0.000 1.987 52 K HA -0.243 4.053 4.320 -0.040 0.000 0.216 52 K C 1.738 178.310 176.600 -0.046 0.000 1.051 52 K CA 2.321 58.574 56.287 -0.058 0.000 0.942 52 K CB -1.151 31.317 32.500 -0.053 0.000 0.722 52 K HN 0.068 8.236 8.250 -0.137 0.000 0.444 53 S N -2.679 112.990 115.700 -0.052 0.000 2.371 53 S HA -0.189 4.262 4.470 -0.032 0.000 0.224 53 S C 1.116 175.692 174.600 -0.040 0.000 1.029 53 S CA 1.385 59.561 58.200 -0.041 0.000 0.978 53 S CB 0.919 64.095 63.200 -0.041 0.000 0.833 53 S HN -0.262 8.010 8.310 -0.064 0.000 0.466 54 G N 2.908 111.678 108.800 -0.050 0.000 2.207 54 G HA2 -0.355 3.623 3.960 -0.015 0.000 0.216 54 G HA3 -0.355 3.590 3.960 -0.025 0.000 0.216 54 G C -2.405 172.472 174.900 -0.038 0.000 1.053 54 G CA 0.023 45.105 45.100 -0.030 0.000 0.764 54 G HN 0.411 8.537 8.290 -0.070 0.122 0.495 55 D N -0.872 119.502 120.400 -0.042 0.000 2.602 55 D HA 0.383 4.934 4.640 -0.147 0.000 0.236 55 D C -2.751 173.535 176.300 -0.023 0.000 1.209 55 D CA -1.477 52.460 54.000 -0.105 0.000 0.831 55 D CB 3.475 44.188 40.800 -0.145 0.000 1.478 55 D HN -0.603 7.741 8.370 -0.044 0.000 0.438 56 F N -2.015 117.955 119.950 0.033 0.000 2.551 56 F HA 1.015 5.701 4.527 0.058 -0.124 0.316 56 F C -2.389 173.434 175.800 0.038 0.000 1.089 56 F CA -2.752 55.282 58.000 0.057 0.000 0.915 56 F CB 3.849 42.900 39.000 0.085 0.000 1.186 56 F HN 0.096 7.866 8.300 -0.883 0.000 0.456 57 D N 0.545 121.110 120.400 0.275 0.000 2.192 57 D HA 0.334 4.898 4.640 -0.128 0.000 0.246 57 D C -0.644 175.534 176.300 -0.205 0.000 1.042 57 D CA -1.421 52.544 54.000 -0.060 0.000 0.847 57 D CB 3.902 44.581 40.800 -0.201 0.000 1.186 57 D HN 0.428 9.040 8.370 0.402 0.000 0.461 58 T N 6.558 120.953 114.554 -0.265 0.000 2.851 58 T HA -0.040 4.325 4.350 0.025 0.000 0.298 58 T C -0.626 173.722 174.700 -0.586 0.000 0.977 58 T CA 2.039 64.024 62.100 -0.191 0.000 1.126 58 T CB 0.642 69.498 68.868 -0.020 0.000 0.916 58 T HN 0.339 8.455 8.240 -0.207 0.000 0.529 59 F N 5.358 125.316 119.950 0.013 0.000 2.577 59 F HA 0.491 5.064 4.527 -0.053 -0.079 0.318 59 F C -1.516 174.201 175.800 -0.140 0.000 1.065 59 F CA -1.146 56.821 58.000 -0.056 0.000 0.929 59 F CB 4.825 43.793 39.000 -0.053 0.000 1.237 59 F HN 1.013 9.282 8.300 0.142 0.116 0.468 60 R N 0.767 121.230 120.500 -0.062 0.000 2.740 60 R HA 0.649 4.945 4.340 -0.270 -0.118 0.282 60 R C -2.260 173.756 176.300 -0.474 0.000 0.969 60 R CA -1.556 54.333 56.100 -0.351 0.000 0.918 60 R CB 4.334 34.279 30.300 -0.592 0.000 1.175 60 R HN 1.285 9.420 8.270 -0.009 0.130 0.464 61 R N 2.165 122.351 120.500 -0.522 0.000 2.854 61 R HA 1.028 5.371 4.340 -0.318 -0.194 0.271 61 R C -1.976 174.070 176.300 -0.424 0.000 0.994 61 R CA -1.840 54.040 56.100 -0.368 0.000 0.945 61 R CB 3.489 33.711 30.300 -0.130 0.000 1.194 61 R HN 0.165 8.152 8.270 -0.472 0.000 0.476 62 W N -2.413 118.955 121.300 0.112 0.000 3.031 62 W HA 0.274 4.989 4.660 0.093 0.000 0.337 62 W C -2.175 174.424 176.519 0.135 0.000 1.187 62 W CA -1.675 55.730 57.345 0.099 0.000 1.166 62 W CB 4.264 33.753 29.460 0.048 0.000 1.437 62 W HN 0.421 8.654 8.180 0.155 0.040 0.551 63 L N 1.342 122.768 121.223 0.339 0.000 2.309 63 L HA 0.671 5.119 4.340 -0.107 -0.173 0.282 63 L C -0.442 176.417 176.870 -0.019 0.000 1.036 63 L CA -1.823 53.048 54.840 0.053 0.000 0.806 63 L CB 3.213 45.297 42.059 0.041 0.000 1.220 63 L HN 0.061 8.511 8.230 0.367 0.000 0.429 64 V N 6.286 126.124 119.914 -0.127 0.000 2.485 64 V HA 0.007 4.264 4.120 -0.046 -0.164 0.287 64 V C -0.173 175.870 176.094 -0.085 0.000 1.022 64 V CA 1.591 63.839 62.300 -0.088 0.000 1.067 64 V CB -1.029 30.728 31.823 -0.110 0.000 0.967 64 V HN 0.696 8.622 8.190 -0.259 0.109 0.479 65 V N 3.106 122.982 119.914 -0.062 0.000 2.588 65 V HA 0.374 4.460 4.120 -0.056 0.000 0.304 65 V C -0.993 175.068 176.094 -0.054 0.000 1.042 65 V CA -2.643 59.624 62.300 -0.055 0.000 0.877 65 V CB 2.620 34.417 31.823 -0.043 0.000 0.996 65 V HN 1.017 9.063 8.190 -0.058 0.109 0.425 66 D N 6.090 126.461 120.400 -0.048 0.000 2.269 66 D HA -0.216 4.394 4.640 -0.050 0.000 0.208 66 D C 0.253 176.529 176.300 -0.040 0.000 0.963 66 D CA 2.335 56.308 54.000 -0.045 0.000 0.864 66 D CB 0.445 41.222 40.800 -0.039 0.000 0.936 66 D HN 0.444 8.787 8.370 -0.046 0.000 0.505 67 E N -1.516 118.663 120.200 -0.036 0.000 4.230 67 E HA 0.117 4.446 4.350 -0.034 0.000 0.216 67 E C -1.802 174.777 176.600 -0.034 0.000 1.132 67 E CA -1.965 54.416 56.400 -0.032 0.000 1.404 67 E CB -0.218 29.468 29.700 -0.024 0.000 1.183 67 E HN -0.337 7.968 8.360 -0.036 0.033 0.431 68 V N 2.215 122.102 119.914 -0.045 0.000 2.795 68 V HA -0.321 3.913 4.120 -0.042 -0.139 0.298 68 V C 1.266 177.336 176.094 -0.041 0.000 1.107 68 V CA 1.575 63.845 62.300 -0.050 0.000 1.270 68 V CB 0.603 32.377 31.823 -0.082 0.000 0.831 68 V HN -0.098 8.062 8.190 -0.050 0.000 0.473 69 T N 6.881 121.419 114.554 -0.027 0.000 3.057 69 T HA 0.025 4.363 4.350 -0.021 0.000 0.254 69 T C -0.035 174.654 174.700 -0.020 0.000 1.094 69 T CA 0.483 62.572 62.100 -0.019 0.000 1.088 69 T CB 0.763 69.627 68.868 -0.008 0.000 0.934 69 T HN 0.150 8.582 8.240 -0.021 -0.205 0.497 70 Q N 0.380 120.165 119.800 -0.025 0.000 2.526 70 Q HA 0.539 4.863 4.340 -0.026 0.000 0.238 70 Q C -2.217 173.750 176.000 -0.056 0.000 0.866 70 Q CA -2.876 52.913 55.803 -0.023 0.000 0.801 70 Q CB 0.368 29.110 28.738 0.007 0.000 1.380 70 Q HN -0.718 7.643 8.270 -0.029 -0.108 0.446 71 P HA 0.190 4.698 4.420 -0.324 -0.282 0.239 71 P C -0.348 176.816 177.300 -0.228 0.000 1.184 71 P CA 0.915 63.867 63.100 -0.246 0.000 0.760 71 P CB 0.140 31.692 31.700 -0.247 0.000 0.884 72 T N -8.469 106.065 114.554 -0.034 0.000 2.995 72 T HA -0.166 4.262 4.350 0.129 0.000 0.269 72 T C 0.086 174.960 174.700 0.290 0.000 1.091 72 T CA 1.881 64.047 62.100 0.110 0.000 1.128 72 T CB 0.164 69.086 68.868 0.091 0.000 0.891 72 T HN -0.344 7.791 8.240 -0.023 0.092 0.492 73 K N -0.290 120.250 120.400 0.233 0.000 2.625 73 K HA 0.297 4.982 4.320 0.609 0.000 0.190 73 K C -1.935 174.876 176.600 0.352 0.000 1.174 73 K CA -0.312 56.205 56.287 0.384 0.000 1.103 73 K CB 1.727 34.351 32.500 0.207 0.000 0.900 73 K HN -0.600 7.671 8.250 0.095 0.036 0.540 74 E N -1.883 118.394 120.200 0.128 0.000 2.308 74 E HA 0.274 4.873 4.350 0.158 -0.154 0.275 74 E C -2.644 173.857 176.600 -0.164 0.000 0.890 74 E CA -0.892 55.534 56.400 0.044 0.000 0.754 74 E CB 4.687 34.391 29.700 0.007 0.000 1.207 74 E HN -0.594 7.630 8.360 -0.039 0.113 0.426 75 I N 2.296 122.826 120.570 -0.066 0.000 2.441 75 I HA 0.499 4.474 4.170 -0.325 0.000 0.295 75 I C -1.943 174.121 176.117 -0.089 0.000 0.994 75 I CA -2.717 58.495 61.300 -0.146 0.000 1.144 75 I CB 3.691 41.704 38.000 0.021 0.000 1.314 75 I HN 1.018 9.128 8.210 0.049 0.129 0.445 76 T N 5.360 119.850 114.554 -0.107 0.000 2.856 76 T HA 0.184 4.720 4.350 -0.073 -0.230 0.306 76 T C 1.166 175.822 174.700 -0.074 0.000 1.062 76 T CA -0.038 62.014 62.100 -0.079 0.000 1.083 76 T CB 1.055 69.879 68.868 -0.072 0.000 0.984 76 T HN 0.163 8.316 8.240 -0.145 0.000 0.542 77 L N 2.644 123.820 121.223 -0.079 0.000 1.994 77 L HA -0.333 3.957 4.340 -0.084 0.000 0.208 77 L C 1.340 178.124 176.870 -0.143 0.000 1.071 77 L CA 3.918 58.702 54.840 -0.094 0.000 0.745 77 L CB -0.212 41.794 42.059 -0.087 0.000 0.892 77 L HN -0.135 8.052 8.230 -0.072 0.000 0.431 78 E N -1.157 118.946 120.200 -0.162 0.000 2.049 78 E HA -0.484 3.633 4.350 -0.388 0.000 0.198 78 E C 1.560 177.920 176.600 -0.400 0.000 1.007 78 E CA 3.297 59.514 56.400 -0.306 0.000 0.809 78 E CB -0.866 28.729 29.700 -0.175 0.000 0.749 78 E HN 0.166 8.456 8.360 -0.116 0.000 0.450 79 A N -1.437 121.314 122.820 -0.115 0.000 1.883 79 A HA -0.304 4.218 4.320 0.337 0.000 0.217 79 A C 2.054 179.648 177.584 0.018 0.000 1.186 79 A CA 2.981 55.056 52.037 0.062 0.000 0.624 79 A CB -0.985 18.033 19.000 0.031 0.000 0.822 79 A HN -0.690 7.415 8.150 -0.075 0.000 0.444 80 A N -1.599 121.200 122.820 -0.035 0.000 1.883 80 A HA -0.370 3.988 4.320 0.063 0.000 0.217 80 A C 2.110 179.668 177.584 -0.044 0.000 1.186 80 A CA 3.037 55.072 52.037 -0.003 0.000 0.624 80 A CB -0.767 18.220 19.000 -0.022 0.000 0.822 80 A HN 0.122 8.166 8.150 -0.060 0.070 0.444 81 R N -1.120 119.281 120.500 -0.163 0.000 2.103 81 R HA -0.340 4.067 4.340 -0.105 -0.130 0.242 81 R C 2.541 178.772 176.300 -0.116 0.000 1.142 81 R CA 2.992 58.977 56.100 -0.192 0.000 0.960 81 R CB -0.577 29.520 30.300 -0.338 0.000 0.858 81 R HN 0.025 8.099 8.270 -0.211 0.070 0.439 82 Y N -3.138 117.172 120.300 0.016 0.000 2.181 82 Y HA -0.369 4.191 4.550 0.017 0.000 0.288 82 Y C 2.365 178.285 175.900 0.033 0.000 1.146 82 Y CA 1.774 59.886 58.100 0.021 0.000 1.164 82 Y CB -0.684 37.787 38.460 0.018 0.000 0.982 82 Y HN -0.444 7.498 8.280 -0.419 0.086 0.515 83 E N -3.160 117.160 120.200 0.199 0.000 2.152 83 E HA -0.156 4.282 4.350 0.147 0.000 0.192 83 E C -0.038 176.621 176.600 0.098 0.000 0.983 83 E CA 1.591 58.079 56.400 0.146 0.000 0.818 83 E CB 1.108 30.901 29.700 0.154 0.000 0.758 83 E HN -0.532 7.866 8.360 0.184 0.072 0.467 84 D N -1.568 118.874 120.400 0.070 0.000 2.266 84 D HA 0.199 4.867 4.640 0.046 0.000 0.218 84 D C -0.796 175.512 176.300 0.013 0.000 1.311 84 D CA 0.078 54.103 54.000 0.043 0.000 0.918 84 D CB 0.914 41.739 40.800 0.042 0.000 1.530 84 D HN 0.217 8.407 8.370 0.061 0.215 0.514 85 E N 4.141 124.344 120.200 0.006 0.000 2.273 85 E HA -0.514 3.806 4.350 -0.050 0.000 0.198 85 E C -0.143 176.446 176.600 -0.019 0.000 1.002 85 E CA 3.188 59.575 56.400 -0.021 0.000 0.828 85 E CB 0.191 29.885 29.700 -0.011 0.000 0.747 85 E HN 0.166 8.540 8.360 0.023 0.000 0.491 86 S N -4.215 111.482 115.700 -0.005 0.000 2.547 86 S HA -0.151 4.314 4.470 -0.008 0.000 0.235 86 S C 0.676 175.271 174.600 -0.009 0.000 0.980 86 S CA 0.983 59.180 58.200 -0.005 0.000 0.941 86 S CB -0.305 62.897 63.200 0.004 0.000 0.763 86 S HN -0.273 7.997 8.310 0.005 0.043 0.532 87 L N 2.257 123.473 121.223 -0.012 0.000 2.371 87 L HA 0.000 4.474 4.340 -0.013 -0.141 0.272 87 L C -1.091 175.755 176.870 -0.040 0.000 1.124 87 L CA -0.162 54.667 54.840 -0.019 0.000 0.816 87 L CB 0.337 42.392 42.059 -0.007 0.000 1.129 87 L HN -0.027 7.984 8.230 -0.011 0.212 0.448 88 N N 0.323 118.993 118.700 -0.051 0.000 3.229 88 N HA 0.082 4.786 4.740 -0.060 0.000 0.315 88 N C -1.567 173.896 175.510 -0.079 0.000 1.520 88 N CA -1.615 51.400 53.050 -0.059 0.000 0.769 88 N CB 1.240 39.699 38.487 -0.048 0.000 1.766 88 N HN 0.511 9.197 8.380 -0.053 -0.337 0.618 89 L N -0.381 120.798 121.223 -0.074 0.000 2.462 89 L HA -0.286 3.998 4.340 -0.093 0.000 0.272 89 L C 0.959 177.763 176.870 -0.110 0.000 1.166 89 L CA 2.056 56.844 54.840 -0.086 0.000 0.880 89 L CB -1.339 40.681 42.059 -0.064 0.000 1.142 89 L HN 0.106 8.299 8.230 -0.062 0.000 0.473 90 G N 4.775 113.475 108.800 -0.167 0.000 2.176 90 G HA2 -0.386 3.424 3.960 -0.251 0.000 0.232 90 G HA3 -0.386 3.486 3.960 -0.148 0.000 0.232 90 G C -0.439 174.221 174.900 -0.399 0.000 0.986 90 G CA -0.310 44.651 45.100 -0.231 0.000 0.643 90 G HN 0.117 8.305 8.290 -0.170 0.000 0.522 91 D N 0.882 121.081 120.400 -0.335 0.000 2.423 91 D HA 0.307 4.802 4.640 -0.242 0.000 0.255 91 D C -1.387 174.599 176.300 -0.522 0.000 1.174 91 D CA -0.927 52.887 54.000 -0.309 0.000 1.008 91 D CB 1.513 42.248 40.800 -0.108 0.000 1.101 91 D HN -0.551 7.614 8.370 -0.233 0.065 0.516 92 Y N -3.394 116.926 120.300 0.033 0.000 2.376 92 Y HA 0.704 5.497 4.550 0.073 -0.200 0.340 92 Y C 0.136 176.066 175.900 0.051 0.000 0.965 92 Y CA -1.131 56.998 58.100 0.047 0.000 1.078 92 Y CB 3.307 41.780 38.460 0.022 0.000 1.193 92 Y HN 0.039 8.379 8.280 0.100 0.000 0.452 93 V N 1.585 121.637 119.914 0.230 0.000 2.716 93 V HA 0.180 4.381 4.120 0.136 0.000 0.304 93 V C -0.845 175.310 176.094 0.101 0.000 1.053 93 V CA -1.229 61.177 62.300 0.177 0.000 0.984 93 V CB 2.208 34.188 31.823 0.261 0.000 1.021 93 V HN 1.032 9.257 8.190 0.279 0.133 0.467 94 E N 4.502 124.735 120.200 0.056 0.000 2.212 94 E HA 0.289 4.716 4.350 -0.066 -0.116 0.268 94 E C -1.779 174.819 176.600 -0.003 0.000 0.902 94 E CA -1.543 54.847 56.400 -0.017 0.000 0.779 94 E CB 3.008 32.687 29.700 -0.036 0.000 1.172 94 E HN 0.162 8.568 8.360 0.076 0.000 0.409 95 D N 2.994 123.374 120.400 -0.034 0.000 2.736 95 D HA 0.319 5.007 4.640 0.080 0.000 0.223 95 D C -2.498 173.879 176.300 0.127 0.000 1.231 95 D CA -0.808 53.202 54.000 0.017 0.000 0.818 95 D CB 3.861 44.596 40.800 -0.108 0.000 1.587 95 D HN 0.534 8.865 8.370 -0.064 0.000 0.463 96 Q N 2.941 122.841 119.800 0.166 0.000 2.257 96 Q HA 0.148 4.548 4.340 0.099 0.000 0.255 96 Q C -0.952 175.015 176.000 -0.055 0.000 0.920 96 Q CA -0.456 55.398 55.803 0.085 0.000 0.927 96 Q CB 1.533 30.335 28.738 0.107 0.000 1.229 96 Q HN 0.246 8.598 8.270 0.136 0.000 0.433 97 I N 0.519 121.002 120.570 -0.144 0.000 2.957 97 I HA 0.518 4.694 4.170 0.011 0.000 0.310 97 I C -1.268 174.822 176.117 -0.047 0.000 1.063 97 I CA -2.602 58.676 61.300 -0.036 0.000 1.033 97 I CB 3.109 41.117 38.000 0.013 0.000 1.230 97 I HN 0.210 8.253 8.210 -0.278 0.000 0.447 98 E N 0.165 120.384 120.200 0.033 0.000 2.537 98 E HA -0.250 4.081 4.350 -0.030 0.000 0.269 98 E C -1.097 175.498 176.600 -0.009 0.000 1.038 98 E CA 1.616 58.016 56.400 0.001 0.000 0.977 98 E CB 0.417 30.130 29.700 0.021 0.000 0.973 98 E HN 0.272 8.688 8.360 0.092 0.000 0.456 99 S N -0.258 115.424 115.700 -0.031 0.000 2.634 99 S HA 0.440 4.948 4.470 0.064 0.000 0.296 99 S C -0.923 173.696 174.600 0.031 0.000 1.104 99 S CA -1.566 56.642 58.200 0.014 0.000 0.920 99 S CB 3.056 66.229 63.200 -0.045 0.000 1.111 99 S HN -0.119 8.163 8.310 -0.047 0.000 0.493 100 V N 1.074 121.062 119.914 0.123 0.000 2.472 100 V HA 0.151 4.292 4.120 0.034 0.000 0.290 100 V C -0.816 175.330 176.094 0.086 0.000 1.037 100 V CA -1.449 60.909 62.300 0.097 0.000 0.908 100 V CB 1.178 33.075 31.823 0.125 0.000 0.985 100 V HN 0.220 8.559 8.190 0.250 0.000 0.454 101 T N 7.597 122.162 114.554 0.017 0.000 2.916 101 T HA 0.030 4.321 4.350 -0.099 0.000 0.303 101 T C 0.945 175.711 174.700 0.110 0.000 1.025 101 T CA 0.910 63.009 62.100 -0.003 0.000 1.142 101 T CB 0.844 69.707 68.868 -0.010 0.000 0.947 101 T HN 0.085 8.328 8.240 0.005 0.000 0.544 102 F N 7.523 127.488 119.950 0.025 0.000 2.171 102 F HA -0.384 4.306 4.527 0.273 0.000 0.300 102 F C 1.127 176.978 175.800 0.085 0.000 1.090 102 F CA 3.554 61.651 58.000 0.162 0.000 1.293 102 F CB 0.311 39.429 39.000 0.198 0.000 1.013 102 F HN 0.481 8.871 8.300 0.150 0.000 0.486 103 D N -1.242 119.237 120.400 0.132 0.000 2.182 103 D HA -0.269 4.405 4.640 0.057 0.000 0.201 103 D C 1.030 177.284 176.300 -0.077 0.000 0.986 103 D CA 2.147 56.166 54.000 0.032 0.000 0.847 103 D CB -0.451 40.386 40.800 0.062 0.000 0.942 103 D HN 0.211 8.688 8.370 0.200 0.013 0.467 104 R N -2.227 118.233 120.500 -0.067 0.000 2.117 104 R HA -0.273 4.036 4.340 -0.052 0.000 0.243 104 R C 0.656 176.880 176.300 -0.127 0.000 1.143 104 R CA 1.699 57.755 56.100 -0.073 0.000 0.968 104 R CB 0.475 30.749 30.300 -0.043 0.000 0.863 104 R HN -0.404 7.716 8.270 -0.027 0.134 0.444 105 I N -6.997 113.430 120.570 -0.238 0.000 2.797 105 I HA 0.338 4.403 4.170 -0.174 0.000 0.307 105 I C -1.402 174.478 176.117 -0.395 0.000 1.033 105 I CA -2.312 58.823 61.300 -0.275 0.000 1.071 105 I CB 2.912 40.748 38.000 -0.275 0.000 1.255 105 I HN -0.566 7.336 8.210 -0.307 0.124 0.445 106 T N -2.437 111.967 114.554 -0.250 0.000 2.847 106 T HA 0.293 4.545 4.350 -0.162 0.000 0.279 106 T C 1.604 176.205 174.700 -0.164 0.000 0.984 106 T CA -1.522 60.472 62.100 -0.175 0.000 0.988 106 T CB 1.483 70.309 68.868 -0.070 0.000 1.040 106 T HN 0.198 8.332 8.240 -0.177 0.000 0.528 107 T N -2.947 111.624 114.554 0.028 0.000 2.995 107 T HA -0.309 4.250 4.350 0.349 0.000 0.269 107 T C 1.983 176.734 174.700 0.085 0.000 1.091 107 T CA 2.929 65.147 62.100 0.197 0.000 1.128 107 T CB -0.259 68.768 68.868 0.265 0.000 0.891 107 T HN 0.219 8.499 8.240 0.068 0.000 0.492 108 Q N 1.453 121.272 119.800 0.032 0.000 2.135 108 Q HA -0.314 4.040 4.340 0.023 0.000 0.204 108 Q C 2.265 178.267 176.000 0.003 0.000 0.981 108 Q CA 3.150 58.962 55.803 0.015 0.000 0.856 108 Q CB -0.437 28.302 28.738 0.002 0.000 0.902 108 Q HN -0.122 8.125 8.270 0.020 0.035 0.425 109 T N 1.136 115.680 114.554 -0.018 0.000 2.746 109 T HA -0.353 3.984 4.350 -0.021 0.000 0.267 109 T C 1.217 175.915 174.700 -0.003 0.000 1.039 109 T CA 4.456 66.542 62.100 -0.024 0.000 1.142 109 T CB -0.186 68.647 68.868 -0.058 0.000 0.866 109 T HN -0.620 7.589 8.240 -0.036 0.010 0.444 110 A N 0.518 123.353 122.820 0.025 0.000 2.014 110 A HA -0.109 4.230 4.320 0.031 0.000 0.218 110 A C 1.358 178.960 177.584 0.030 0.000 1.163 110 A CA 2.341 54.410 52.037 0.052 0.000 0.652 110 A CB -0.890 18.199 19.000 0.148 0.000 0.808 110 A HN -0.578 7.506 8.150 0.030 0.084 0.449 111 K N -2.053 118.364 120.400 0.028 0.000 2.209 111 K HA -0.357 3.967 4.320 0.007 0.000 0.204 111 K C 2.094 178.694 176.600 0.001 0.000 1.048 111 K CA 3.249 59.543 56.287 0.012 0.000 0.940 111 K CB -0.169 32.339 32.500 0.013 0.000 0.729 111 K HN -0.234 7.901 8.250 0.037 0.138 0.451 112 Q N -1.693 118.107 119.800 -0.000 0.000 2.083 112 Q HA -0.246 4.091 4.340 -0.005 0.000 0.198 112 Q C 2.297 178.293 176.000 -0.007 0.000 0.969 112 Q CA 2.564 58.364 55.803 -0.005 0.000 0.838 112 Q CB -0.293 28.442 28.738 -0.006 0.000 0.900 112 Q HN -0.660 7.486 8.270 0.002 0.125 0.436 113 V N 0.762 120.671 119.914 -0.007 0.000 2.427 113 V HA -0.329 3.784 4.120 -0.011 0.000 0.248 113 V C 1.571 177.656 176.094 -0.016 0.000 1.051 113 V CA 2.800 65.093 62.300 -0.011 0.000 1.048 113 V CB -0.068 31.748 31.823 -0.012 0.000 0.666 113 V HN -0.906 7.282 8.190 -0.004 0.000 0.456 114 I N -0.285 120.275 120.570 -0.017 0.000 2.286 114 I HA -0.571 3.578 4.170 -0.034 0.000 0.248 114 I C 1.785 177.888 176.117 -0.023 0.000 1.115 114 I CA 4.490 65.773 61.300 -0.027 0.000 1.392 114 I CB -0.257 37.723 38.000 -0.032 0.000 1.065 114 I HN -0.221 7.970 8.210 -0.012 0.012 0.418 115 V N 0.092 119.996 119.914 -0.017 0.000 2.358 115 V HA -0.640 3.471 4.120 -0.016 0.000 0.246 115 V C 1.829 177.915 176.094 -0.013 0.000 1.047 115 V CA 4.701 66.993 62.300 -0.014 0.000 1.035 115 V CB -0.368 31.449 31.823 -0.010 0.000 0.658 115 V HN -0.572 7.602 8.190 -0.014 0.007 0.452 116 Q N -0.510 119.283 119.800 -0.012 0.000 2.096 116 Q HA -0.425 3.910 4.340 -0.009 0.000 0.204 116 Q C 2.405 178.398 176.000 -0.012 0.000 0.982 116 Q CA 3.574 59.371 55.803 -0.011 0.000 0.850 116 Q CB -0.349 28.383 28.738 -0.010 0.000 0.901 116 Q HN -0.477 7.785 8.270 -0.012 0.000 0.422 117 K N 0.277 120.668 120.400 -0.016 0.000 2.057 117 K HA -0.248 4.063 4.320 -0.014 0.000 0.207 117 K C 2.482 179.072 176.600 -0.016 0.000 1.049 117 K CA 2.450 58.727 56.287 -0.017 0.000 0.931 117 K CB -0.376 32.111 32.500 -0.022 0.000 0.714 117 K HN -0.449 7.791 8.250 -0.017 0.000 0.440 118 V N -0.435 119.468 119.914 -0.018 0.000 2.548 118 V HA -0.478 3.632 4.120 -0.017 0.000 0.249 118 V C 1.569 177.656 176.094 -0.013 0.000 1.055 118 V CA 4.400 66.690 62.300 -0.017 0.000 1.065 118 V CB -0.034 31.777 31.823 -0.019 0.000 0.681 118 V HN -0.319 7.859 8.190 -0.020 0.000 0.462 119 R N 0.249 120.743 120.500 -0.011 0.000 2.091 119 R HA -0.421 3.914 4.340 -0.008 0.000 0.238 119 R C 1.932 178.227 176.300 -0.008 0.000 1.136 119 R CA 3.583 59.677 56.100 -0.009 0.000 0.959 119 R CB -0.156 30.139 30.300 -0.008 0.000 0.856 119 R HN 0.393 8.464 8.270 -0.012 0.192 0.437 120 E N -1.633 118.562 120.200 -0.008 0.000 2.150 120 E HA -0.228 4.119 4.350 -0.006 0.000 0.193 120 E C 2.255 178.851 176.600 -0.007 0.000 0.985 120 E CA 2.494 58.890 56.400 -0.007 0.000 0.814 120 E CB -0.083 29.612 29.700 -0.007 0.000 0.752 120 E HN -0.521 7.833 8.360 -0.009 0.000 0.466 121 A N -0.296 122.519 122.820 -0.008 0.000 2.015 121 A HA -0.189 4.207 4.320 -0.007 -0.081 0.219 121 A C 1.802 179.382 177.584 -0.007 0.000 1.163 121 A CA 2.548 54.580 52.037 -0.008 0.000 0.646 121 A CB -0.628 18.366 19.000 -0.010 0.000 0.806 121 A HN -0.566 7.464 8.150 -0.010 0.114 0.448 122 E N -1.992 118.204 120.200 -0.007 0.000 2.118 122 E HA -0.376 3.971 4.350 -0.006 0.000 0.195 122 E C 1.983 178.580 176.600 -0.005 0.000 0.992 122 E CA 2.412 58.808 56.400 -0.006 0.000 0.804 122 E CB -0.186 29.510 29.700 -0.006 0.000 0.741 122 E HN -0.468 7.757 8.360 -0.008 0.131 0.458 123 R N -3.029 117.469 120.500 -0.005 0.000 2.105 123 R HA -0.233 4.105 4.340 -0.003 0.000 0.239 123 R C -0.090 176.208 176.300 -0.003 0.000 1.135 123 R CA 1.621 57.718 56.100 -0.004 0.000 0.967 123 R CB 0.545 30.843 30.300 -0.003 0.000 0.861 123 R HN -0.629 7.528 8.270 -0.005 0.110 0.442 124 A N -4.422 118.395 122.820 -0.004 0.000 2.599 124 A HA 0.191 4.509 4.320 -0.003 0.000 0.294 124 A C -2.593 174.989 177.584 -0.004 0.000 1.055 124 A CA -0.181 51.854 52.037 -0.004 0.000 0.683 124 A CB 2.562 21.560 19.000 -0.003 0.000 1.278 124 A HN -0.410 7.629 8.150 -0.004 0.108 0.412 125 M N -0.567 119.031 119.600 -0.004 0.000 2.464 125 M HA 0.266 4.743 4.480 -0.005 0.000 0.308 125 M C 0.161 176.459 176.300 -0.003 0.000 1.127 125 M CA -0.816 54.482 55.300 -0.004 0.000 0.913 125 M CB 2.870 35.467 32.600 -0.004 0.000 1.689 125 M HN 0.076 8.364 8.290 -0.003 0.000 0.445 126 L N 1.487 122.708 121.223 -0.003 0.000 2.083 126 L HA -0.161 4.177 4.340 -0.002 0.000 0.209 126 L C 0.371 177.240 176.870 -0.002 0.000 1.083 126 L CA 1.668 56.506 54.840 -0.002 0.000 0.752 126 L CB -0.064 41.994 42.059 -0.002 0.000 0.899 126 L HN 0.276 8.504 8.230 -0.004 0.000 0.433 127 V N -5.452 114.461 119.914 -0.002 0.000 2.320 127 V HA 0.402 4.521 4.120 -0.002 0.000 0.268 127 V C -2.235 173.857 176.094 -0.002 0.000 1.021 127 V CA -2.502 59.797 62.300 -0.002 0.000 0.813 127 V CB 0.233 32.055 31.823 -0.001 0.000 1.054 127 V HN -0.565 7.611 8.190 -0.003 0.012 0.444 128 P HA 0.069 4.488 4.420 -0.003 0.000 0.271 128 P C -0.032 177.267 177.300 -0.002 0.000 1.216 128 P CA -0.191 62.907 63.100 -0.002 0.000 0.776 128 P CB 0.690 32.389 31.700 -0.002 0.000 0.881 129 R N 0.000 120.499 120.500 -0.002 0.000 2.786 129 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 129 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 129 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 129 R HN 0.000 8.268 8.270 -0.003 0.000 0.535