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 2kvo_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAEIQFSKGV AETVVPEVRL SKSKNGQSGM AKFYFLEPTI LAKESTDDIT DATA SEQUENCE GMYLIDDEGE IITREVKGKF INGRPTAIEA TVILNSQPEW DRFMRFMERY DATA SEQUENCE GAENGLGFSK SELEHHHHHH 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 4.564 4.480 0.140 0.000 0.227 1 M C 0.000 176.376 176.300 0.127 0.000 1.140 1 M CA 0.000 55.369 55.300 0.116 0.000 0.988 1 M CB 0.000 32.659 32.600 0.098 0.000 1.302 2 A N 0.877 123.784 122.820 0.146 0.000 2.477 2 A HA 0.075 4.731 4.320 0.216 -0.206 0.246 2 A C -0.403 177.346 177.584 0.275 0.000 1.078 2 A CA 0.045 52.224 52.037 0.237 0.000 0.770 2 A CB 0.955 20.128 19.000 0.290 0.000 1.011 2 A HN -0.367 7.898 8.150 0.120 -0.044 0.494 3 E N 0.994 121.359 120.200 0.277 0.000 2.423 3 E HA 0.401 4.943 4.350 0.321 0.000 0.280 3 E C -2.303 174.389 176.600 0.153 0.000 1.030 3 E CA -1.325 55.221 56.400 0.242 0.000 0.812 3 E CB 3.681 33.477 29.700 0.159 0.000 1.313 3 E HN -0.121 8.378 8.360 0.232 0.000 0.456 4 I N 0.429 121.076 120.570 0.129 0.000 2.377 4 I HA 0.208 4.285 4.170 -0.155 0.000 0.293 4 I C -1.501 174.590 176.117 -0.043 0.000 0.987 4 I CA -0.582 60.696 61.300 -0.037 0.000 1.185 4 I CB 1.439 39.440 38.000 0.001 0.000 1.341 4 I HN 0.635 8.963 8.210 0.198 0.000 0.455 5 Q N 2.841 122.552 119.800 -0.148 0.000 2.356 5 Q HA 0.531 5.071 4.340 0.070 -0.158 0.270 5 Q C -0.443 175.466 176.000 -0.152 0.000 1.058 5 Q CA -1.732 54.044 55.803 -0.046 0.000 0.802 5 Q CB 3.875 32.613 28.738 -0.000 0.000 1.303 5 Q HN 0.095 8.236 8.270 -0.214 0.000 0.444 6 F N 2.351 122.294 119.950 -0.010 0.000 2.746 6 F HA 0.095 4.605 4.527 -0.028 0.000 0.297 6 F C -0.251 175.596 175.800 0.080 0.000 1.113 6 F CA 1.674 59.665 58.000 -0.015 0.000 1.367 6 F CB 1.239 40.170 39.000 -0.114 0.000 1.111 6 F HN 0.754 9.262 8.300 0.347 0.000 0.590 7 S N -3.633 112.181 115.700 0.190 0.000 3.088 7 S HA 0.074 4.610 4.470 0.110 0.000 0.249 7 S C -1.418 173.118 174.600 -0.106 0.000 0.877 7 S CA -0.432 57.809 58.200 0.067 0.000 1.184 7 S CB 1.244 64.481 63.200 0.063 0.000 1.170 7 S HN -0.016 8.338 8.310 0.154 0.048 0.603 8 K N -0.688 119.621 120.400 -0.152 0.000 7.156 8 K HA -0.286 4.161 4.320 -0.174 -0.230 0.723 8 K C 0.586 177.126 176.600 -0.101 0.000 2.501 8 K CA 1.187 57.340 56.287 -0.223 0.000 1.807 8 K CB -0.424 31.807 32.500 -0.449 0.000 1.947 8 K HN -0.385 7.843 8.250 -0.037 0.000 0.300 9 G N 0.565 109.336 108.800 -0.049 0.000 2.234 9 G HA2 -0.337 3.624 3.960 0.003 0.000 0.235 9 G HA3 -0.337 3.612 3.960 -0.017 0.000 0.235 9 G C -0.639 174.273 174.900 0.019 0.000 0.997 9 G CA -0.150 44.944 45.100 -0.010 0.000 0.623 9 G HN 0.284 8.769 8.290 -0.046 -0.224 0.514 10 V N 2.690 122.622 119.914 0.030 0.000 2.304 10 V HA 0.016 4.165 4.120 0.049 0.000 0.262 10 V C -1.387 174.759 176.094 0.086 0.000 1.061 10 V CA -1.375 60.960 62.300 0.059 0.000 0.872 10 V CB -1.055 30.812 31.823 0.073 0.000 1.077 10 V HN -0.293 7.820 8.190 0.019 0.089 0.480 11 A N 8.118 130.986 122.820 0.080 0.000 2.450 11 A HA 0.039 4.424 4.320 0.107 0.000 0.255 11 A C -0.383 177.274 177.584 0.121 0.000 1.096 11 A CA -0.098 51.999 52.037 0.100 0.000 0.778 11 A CB 0.797 19.850 19.000 0.089 0.000 1.031 11 A HN 0.215 8.405 8.150 0.066 0.000 0.494 12 E N 2.989 123.289 120.200 0.166 0.000 2.145 12 E HA 0.286 4.726 4.350 0.150 0.000 0.270 12 E C -0.720 175.996 176.600 0.194 0.000 0.906 12 E CA -0.834 55.683 56.400 0.195 0.000 0.761 12 E CB 1.109 30.991 29.700 0.305 0.000 1.116 12 E HN -0.145 8.321 8.360 0.175 0.000 0.408 13 T N 3.407 118.048 114.554 0.145 0.000 3.107 13 T HA 0.022 4.452 4.350 0.133 0.000 0.249 13 T C 0.327 175.112 174.700 0.142 0.000 1.096 13 T CA -0.710 61.465 62.100 0.124 0.000 1.012 13 T CB 0.391 69.301 68.868 0.070 0.000 0.977 13 T HN 0.454 8.765 8.240 0.119 0.000 0.527 14 V N 2.076 122.095 119.914 0.175 0.000 3.209 14 V HA -0.309 3.883 4.120 0.120 0.000 0.305 14 V C -0.778 175.425 176.094 0.182 0.000 1.127 14 V CA 2.082 64.485 62.300 0.173 0.000 1.235 14 V CB 0.515 32.483 31.823 0.241 0.000 0.987 14 V HN -0.487 7.750 8.190 0.189 0.066 0.499 15 V N 3.492 123.482 119.914 0.126 0.000 2.235 15 V HA 0.307 4.549 4.120 0.203 0.000 0.266 15 V C -1.692 174.442 176.094 0.067 0.000 1.055 15 V CA -2.904 59.471 62.300 0.126 0.000 0.844 15 V CB -0.236 31.634 31.823 0.080 0.000 1.097 15 V HN 0.334 8.583 8.190 0.099 0.000 0.453 16 P HA 0.213 4.601 4.420 -0.167 -0.069 0.277 16 P C -1.265 176.017 177.300 -0.030 0.000 1.240 16 P CA -1.049 61.915 63.100 -0.227 0.000 0.798 16 P CB 0.990 32.110 31.700 -0.966 0.000 0.979 17 E N 1.242 121.464 120.200 0.037 0.000 2.319 17 E HA 0.154 4.545 4.350 0.068 0.000 0.268 17 E C -1.362 175.244 176.600 0.011 0.000 1.050 17 E CA -0.787 55.647 56.400 0.057 0.000 0.878 17 E CB 1.935 31.670 29.700 0.058 0.000 1.066 17 E HN -0.228 8.190 8.360 0.096 0.000 0.406 18 V N 2.704 122.607 119.914 -0.018 0.000 2.495 18 V HA 0.443 4.473 4.120 -0.367 -0.130 0.298 18 V C -0.370 175.652 176.094 -0.119 0.000 1.031 18 V CA -1.014 61.192 62.300 -0.156 0.000 0.871 18 V CB 1.314 33.099 31.823 -0.064 0.000 0.988 18 V HN 0.248 8.449 8.190 0.018 0.000 0.432 19 R N 6.217 126.602 120.500 -0.191 0.000 2.744 19 R HA 0.396 4.711 4.340 -0.041 0.000 0.279 19 R C -1.770 174.478 176.300 -0.086 0.000 0.977 19 R CA -1.667 54.377 56.100 -0.092 0.000 0.906 19 R CB 3.767 34.020 30.300 -0.078 0.000 1.197 19 R HN 0.232 8.288 8.270 -0.357 0.000 0.463 20 L N 2.155 123.368 121.223 -0.017 0.000 2.322 20 L HA 0.262 4.580 4.340 -0.036 0.000 0.279 20 L C -0.027 176.838 176.870 -0.007 0.000 1.036 20 L CA -0.337 54.504 54.840 0.001 0.000 0.807 20 L CB 1.102 43.204 42.059 0.070 0.000 1.226 20 L HN 0.339 8.570 8.230 0.001 0.000 0.433 21 S N 1.754 117.446 115.700 -0.014 0.000 2.625 21 S HA 0.388 4.860 4.470 0.002 0.000 0.271 21 S C -2.183 172.420 174.600 0.006 0.000 1.161 21 S CA -0.560 57.637 58.200 -0.005 0.000 0.820 21 S CB 2.905 66.097 63.200 -0.014 0.000 1.137 21 S HN 0.092 8.383 8.310 -0.031 0.000 0.470 22 K N -0.801 119.605 120.400 0.010 0.000 2.211 22 K HA 0.271 4.608 4.320 0.029 0.000 0.237 22 K C -0.227 176.378 176.600 0.009 0.000 1.002 22 K CA -1.333 54.964 56.287 0.017 0.000 0.885 22 K CB 1.360 33.871 32.500 0.018 0.000 1.136 22 K HN -0.060 8.194 8.250 0.007 0.000 0.448 23 S N -0.533 115.173 115.700 0.010 0.000 2.606 23 S HA 0.013 4.485 4.470 0.002 0.000 0.257 23 S C 1.526 176.130 174.600 0.007 0.000 1.327 23 S CA -0.366 57.837 58.200 0.006 0.000 0.984 23 S CB 1.223 64.426 63.200 0.006 0.000 0.941 23 S HN -0.185 8.135 8.310 0.017 0.000 0.576 24 K N 0.078 120.482 120.400 0.006 0.000 2.097 24 K HA -0.243 4.081 4.320 0.007 0.000 0.206 24 K C 0.774 177.378 176.600 0.006 0.000 1.049 24 K CA 2.418 58.709 56.287 0.007 0.000 0.933 24 K CB -0.391 32.113 32.500 0.007 0.000 0.717 24 K HN 0.476 8.730 8.250 0.005 0.000 0.442 25 N N -4.501 114.203 118.700 0.006 0.000 2.398 25 N HA 0.031 4.774 4.740 0.005 0.000 0.188 25 N C -0.397 175.117 175.510 0.006 0.000 1.122 25 N CA -0.371 52.682 53.050 0.006 0.000 0.866 25 N CB -0.141 38.349 38.487 0.005 0.000 0.970 25 N HN -0.285 8.091 8.380 0.006 0.007 0.462 26 G N -0.990 107.815 108.800 0.008 0.000 2.153 26 G HA2 -0.370 3.597 3.960 0.012 0.000 0.252 26 G HA3 -0.370 3.594 3.960 0.007 0.000 0.252 26 G C -0.332 174.575 174.900 0.013 0.000 0.994 26 G CA 1.218 46.324 45.100 0.010 0.000 0.698 26 G HN -0.420 7.653 8.290 0.008 0.221 0.521 27 Q N 0.286 120.094 119.800 0.014 0.000 1.808 27 Q HA -0.086 4.263 4.340 0.015 0.000 0.286 27 Q C 0.082 176.098 176.000 0.028 0.000 0.955 27 Q CA 0.746 56.559 55.803 0.017 0.000 0.877 27 Q CB 0.803 29.549 28.738 0.012 0.000 0.917 27 Q HN -0.035 8.193 8.270 0.011 0.049 0.436 28 S N -0.051 115.665 115.700 0.027 0.000 2.580 28 S HA 0.001 4.508 4.470 0.063 0.000 0.274 28 S C -0.421 174.208 174.600 0.048 0.000 1.329 28 S CA 0.170 58.394 58.200 0.041 0.000 1.036 28 S CB 0.961 64.171 63.200 0.017 0.000 0.919 28 S HN -0.216 8.104 8.310 0.017 0.000 0.515 29 G N -0.545 108.314 108.800 0.098 0.000 2.537 29 G HA2 0.589 4.604 3.960 0.092 0.000 0.273 29 G HA3 0.589 4.726 3.960 0.296 0.000 0.273 29 G C -2.202 172.672 174.900 -0.043 0.000 1.189 29 G CA -0.727 44.443 45.100 0.116 0.000 0.881 29 G HN 0.234 8.612 8.290 0.147 0.000 0.535 30 M N -4.400 115.148 119.600 -0.086 0.000 2.880 30 M HA 0.877 5.306 4.480 -0.273 -0.113 0.269 30 M C -2.632 173.554 176.300 -0.191 0.000 1.248 30 M CA -0.524 54.673 55.300 -0.172 0.000 0.821 30 M CB 4.729 37.282 32.600 -0.078 0.000 1.650 30 M HN -0.188 8.090 8.290 -0.020 0.000 0.479 31 A N -2.861 119.862 122.820 -0.161 0.000 2.475 31 A HA 0.643 4.945 4.320 -0.157 -0.076 0.301 31 A C -2.191 175.315 177.584 -0.129 0.000 1.059 31 A CA -1.192 50.749 52.037 -0.161 0.000 0.710 31 A CB 3.620 22.540 19.000 -0.134 0.000 1.288 31 A HN 0.228 8.318 8.150 -0.099 0.000 0.408 32 K N 0.268 120.521 120.400 -0.245 0.000 2.156 32 K HA 0.978 5.501 4.320 0.059 -0.167 0.254 32 K C -1.136 175.222 176.600 -0.403 0.000 0.950 32 K CA -1.816 54.391 56.287 -0.134 0.000 0.849 32 K CB 3.333 35.811 32.500 -0.036 0.000 1.100 32 K HN 0.304 8.402 8.250 -0.254 0.000 0.434 33 F N -0.261 119.769 119.950 0.134 0.000 2.540 33 F HA 0.539 5.252 4.527 0.044 -0.160 0.317 33 F C -1.320 174.571 175.800 0.153 0.000 1.104 33 F CA -1.592 56.470 58.000 0.103 0.000 0.913 33 F CB 4.142 43.238 39.000 0.159 0.000 1.170 33 F HN 0.255 8.772 8.300 0.362 0.000 0.450 34 Y N 3.310 123.623 120.300 0.021 0.000 2.328 34 Y HA 0.320 4.961 4.550 0.152 0.000 0.337 34 Y C -2.362 173.448 175.900 -0.150 0.000 0.966 34 Y CA -1.572 56.541 58.100 0.022 0.000 1.136 34 Y CB 2.893 41.347 38.460 -0.011 0.000 1.170 34 Y HN 0.239 8.596 8.280 0.128 0.000 0.470 35 F N 7.996 127.655 119.950 -0.485 0.000 2.426 35 F HA 0.228 4.686 4.527 -0.115 0.000 0.348 35 F C -1.684 173.784 175.800 -0.553 0.000 1.124 35 F CA -1.209 56.599 58.000 -0.320 0.000 1.008 35 F CB 2.589 41.499 39.000 -0.152 0.000 1.139 35 F HN 0.368 8.488 8.300 -0.300 0.000 0.452 36 L N 3.785 124.903 121.223 -0.175 0.000 2.272 36 L HA 0.180 4.397 4.340 -0.205 0.000 0.289 36 L C -0.560 176.297 176.870 -0.022 0.000 1.032 36 L CA -0.602 54.176 54.840 -0.103 0.000 0.810 36 L CB 1.595 43.694 42.059 0.066 0.000 1.205 36 L HN 0.415 8.605 8.230 -0.066 0.000 0.422 37 E N 1.555 121.731 120.200 -0.040 0.000 2.199 37 E HA -0.329 4.080 4.350 -0.043 -0.085 0.208 37 E C -2.233 174.352 176.600 -0.025 0.000 1.310 37 E CA 0.334 56.718 56.400 -0.028 0.000 0.709 37 E CB -2.248 27.450 29.700 -0.003 0.000 1.127 37 E HN -0.054 8.267 8.360 -0.064 0.000 0.354 38 P HA -0.033 4.397 4.420 0.017 0.000 0.271 38 P C 0.755 177.995 177.300 -0.100 0.000 1.218 38 P CA -0.157 62.905 63.100 -0.063 0.000 0.780 38 P CB 0.756 32.346 31.700 -0.184 0.000 0.901 39 T N -0.833 113.675 114.554 -0.077 0.000 3.035 39 T HA -0.248 4.070 4.350 -0.053 0.000 0.268 39 T C 1.567 176.198 174.700 -0.116 0.000 1.109 39 T CA 2.630 64.689 62.100 -0.068 0.000 1.119 39 T CB -0.248 68.603 68.868 -0.028 0.000 0.900 39 T HN 0.390 8.605 8.240 -0.042 0.000 0.503 40 I N 0.783 121.226 120.570 -0.213 0.000 3.102 40 I HA -0.233 3.833 4.170 -0.172 0.000 0.278 40 I C -0.475 175.522 176.117 -0.199 0.000 1.316 40 I CA 0.353 61.496 61.300 -0.260 0.000 1.425 40 I CB -0.589 37.076 38.000 -0.559 0.000 1.073 40 I HN 0.092 8.107 8.210 -0.262 0.038 0.503 41 L N -3.627 117.503 121.223 -0.156 0.000 2.567 41 L HA 0.039 4.318 4.340 -0.100 0.000 0.225 41 L C 0.794 177.630 176.870 -0.058 0.000 1.119 41 L CA 0.551 55.331 54.840 -0.100 0.000 0.871 41 L CB -0.052 41.954 42.059 -0.087 0.000 1.036 41 L HN -0.876 7.135 8.230 -0.151 0.128 0.459 42 A N -2.683 120.103 122.820 -0.056 0.000 2.140 42 A HA 0.070 4.375 4.320 -0.025 0.000 0.209 42 A C 0.603 178.170 177.584 -0.029 0.000 1.181 42 A CA 1.502 53.520 52.037 -0.033 0.000 0.824 42 A CB 0.625 19.608 19.000 -0.027 0.000 0.879 42 A HN 0.375 8.314 8.150 -0.072 0.168 0.480 43 K N -1.658 118.719 120.400 -0.039 0.000 2.107 43 K HA -0.026 4.283 4.320 -0.018 0.000 0.211 43 K C 0.305 176.889 176.600 -0.026 0.000 1.024 43 K CA 0.727 56.998 56.287 -0.027 0.000 0.953 43 K CB 0.791 33.276 32.500 -0.026 0.000 0.831 43 K HN -0.427 7.790 8.250 -0.055 0.000 0.454 44 E N -0.900 119.277 120.200 -0.038 0.000 2.214 44 E HA 0.185 4.526 4.350 -0.015 0.000 0.274 44 E C -0.883 175.696 176.600 -0.035 0.000 0.977 44 E CA -1.450 54.934 56.400 -0.028 0.000 0.827 44 E CB 1.627 31.315 29.700 -0.020 0.000 1.130 44 E HN -0.232 8.094 8.360 -0.056 0.000 0.394 45 S N 1.790 117.482 115.700 -0.013 0.000 2.593 45 S HA 0.036 4.507 4.470 0.001 0.000 0.269 45 S C 1.547 176.152 174.600 0.008 0.000 1.334 45 S CA 0.260 58.462 58.200 0.002 0.000 1.015 45 S CB 0.983 64.191 63.200 0.013 0.000 0.912 45 S HN -0.046 8.406 8.310 -0.006 -0.145 0.541 46 T N 1.711 116.292 114.554 0.046 0.000 2.867 46 T HA -0.244 4.092 4.350 -0.022 0.000 0.268 46 T C 0.748 175.508 174.700 0.100 0.000 1.057 46 T CA 3.557 65.698 62.100 0.068 0.000 1.136 46 T CB -0.148 68.843 68.868 0.205 0.000 0.874 46 T HN 0.447 8.732 8.240 0.074 0.000 0.466 47 D N -0.768 119.690 120.400 0.097 0.000 2.363 47 D HA -0.113 4.580 4.640 0.090 0.000 0.220 47 D C 0.484 176.809 176.300 0.042 0.000 0.994 47 D CA 1.256 55.297 54.000 0.068 0.000 0.890 47 D CB -1.475 39.346 40.800 0.034 0.000 0.906 47 D HN 0.287 8.694 8.370 0.090 0.017 0.530 48 D N -1.203 119.217 120.400 0.034 0.000 2.339 48 D HA 0.097 4.753 4.640 0.026 0.000 0.217 48 D C -1.005 175.317 176.300 0.037 0.000 1.050 48 D CA 0.439 54.456 54.000 0.028 0.000 0.856 48 D CB 0.672 41.483 40.800 0.019 0.000 0.922 48 D HN -0.447 7.742 8.370 0.033 0.202 0.518 49 I N 0.653 121.247 120.570 0.040 0.000 2.315 49 I HA -0.011 4.203 4.170 0.073 0.000 0.291 49 I C -0.368 175.776 176.117 0.046 0.000 1.006 49 I CA 0.507 61.840 61.300 0.056 0.000 1.265 49 I CB 0.247 38.279 38.000 0.053 0.000 1.387 49 I HN -0.717 7.341 8.210 0.038 0.175 0.475 50 T N 5.018 119.595 114.554 0.038 0.000 3.043 50 T HA 0.259 4.617 4.350 0.014 0.000 0.272 50 T C -1.134 173.547 174.700 -0.032 0.000 0.990 50 T CA -0.159 61.947 62.100 0.011 0.000 0.897 50 T CB 1.704 70.580 68.868 0.014 0.000 1.111 50 T HN 0.379 8.651 8.240 0.054 0.000 0.529 51 G N -0.141 108.628 108.800 -0.052 0.000 2.506 51 G HA2 0.386 4.295 3.960 -0.169 0.000 0.292 51 G HA3 0.386 4.192 3.960 -0.262 -0.003 0.292 51 G C -2.481 172.261 174.900 -0.263 0.000 1.425 51 G CA 0.362 45.350 45.100 -0.188 0.000 0.788 51 G HN -0.782 7.509 8.290 0.003 0.000 0.490 52 M N -0.270 119.057 119.600 -0.455 0.000 2.464 52 M HA 0.228 4.450 4.480 -0.429 0.000 0.308 52 M C -2.121 173.773 176.300 -0.677 0.000 1.127 52 M CA -0.238 54.735 55.300 -0.546 0.000 0.913 52 M CB 5.083 37.300 32.600 -0.637 0.000 1.689 52 M HN 0.649 8.553 8.290 -0.460 0.110 0.445 53 Y N 0.390 120.484 120.300 -0.344 0.000 2.417 53 Y HA 0.263 4.673 4.550 -0.234 0.000 0.336 53 Y C -0.883 174.828 175.900 -0.315 0.000 0.961 53 Y CA -1.330 56.611 58.100 -0.265 0.000 1.215 53 Y CB 0.586 38.935 38.460 -0.185 0.000 1.120 53 Y HN 0.947 9.142 8.280 -0.142 0.000 0.499 54 L N 4.134 125.202 121.223 -0.259 0.000 2.261 54 L HA 0.189 4.301 4.340 -0.380 0.000 0.289 54 L C -0.976 175.752 176.870 -0.237 0.000 1.059 54 L CA -0.485 54.134 54.840 -0.368 0.000 0.816 54 L CB 0.353 42.067 42.059 -0.574 0.000 1.191 54 L HN 0.115 8.176 8.230 -0.281 0.000 0.431 55 I N 6.544 127.027 120.570 -0.146 0.000 2.297 55 I HA 0.108 4.232 4.170 -0.077 0.000 0.291 55 I C -1.395 174.719 176.117 -0.006 0.000 1.033 55 I CA -0.907 60.352 61.300 -0.068 0.000 1.253 55 I CB -0.244 37.730 38.000 -0.042 0.000 1.396 55 I HN 0.002 8.135 8.210 -0.129 0.000 0.476 56 D N 8.100 128.498 120.400 -0.003 0.000 2.466 56 D HA 0.068 4.844 4.640 0.227 0.000 0.262 56 D C -0.893 175.455 176.300 0.079 0.000 1.177 56 D CA -0.860 53.200 54.000 0.100 0.000 1.035 56 D CB 1.240 42.087 40.800 0.079 0.000 1.105 56 D HN -0.007 8.338 8.370 -0.042 0.000 0.551 57 D N -1.016 119.444 120.400 0.100 0.000 2.144 57 D HA -0.169 4.509 4.640 0.063 0.000 0.199 57 D C 0.701 177.027 176.300 0.044 0.000 0.984 57 D CA 2.687 56.728 54.000 0.068 0.000 0.834 57 D CB 0.122 40.964 40.800 0.070 0.000 0.955 57 D HN 0.091 8.542 8.370 0.136 0.000 0.465 58 E N -1.075 119.151 120.200 0.044 0.000 2.033 58 E HA -0.010 4.357 4.350 0.028 0.000 0.194 58 E C -0.091 176.515 176.600 0.011 0.000 0.960 58 E CA 0.918 57.336 56.400 0.030 0.000 0.842 58 E CB 0.156 29.879 29.700 0.037 0.000 0.816 58 E HN 0.026 8.412 8.360 0.058 0.008 0.468 59 G N -2.029 106.775 108.800 0.007 0.000 3.008 59 G HA2 0.200 4.149 3.960 -0.020 0.000 0.181 59 G HA3 0.200 4.155 3.960 -0.009 0.000 0.181 59 G C -2.328 172.553 174.900 -0.030 0.000 1.309 59 G CA -0.749 44.343 45.100 -0.013 0.000 1.009 59 G HN -0.340 7.961 8.290 0.018 0.000 0.584 60 E N -1.941 118.234 120.200 -0.041 0.000 2.383 60 E HA 0.640 5.061 4.350 -0.085 -0.122 0.275 60 E C -1.493 175.061 176.600 -0.076 0.000 0.918 60 E CA -1.741 54.620 56.400 -0.064 0.000 0.764 60 E CB 3.252 32.925 29.700 -0.046 0.000 1.252 60 E HN -0.106 8.234 8.360 -0.033 0.000 0.449 61 I N 0.855 121.350 120.570 -0.126 0.000 2.474 61 I HA 0.208 4.314 4.170 -0.107 0.000 0.294 61 I C -1.998 174.006 176.117 -0.188 0.000 1.005 61 I CA -0.919 60.295 61.300 -0.144 0.000 1.113 61 I CB 2.901 40.797 38.000 -0.173 0.000 1.289 61 I HN 0.464 8.577 8.210 -0.162 0.000 0.436 62 I N 6.027 126.489 120.570 -0.181 0.000 2.336 62 I HA 0.369 4.286 4.170 -0.421 0.000 0.292 62 I C -0.251 175.698 176.117 -0.280 0.000 0.991 62 I CA -1.973 59.157 61.300 -0.283 0.000 1.227 62 I CB -0.371 37.508 38.000 -0.202 0.000 1.366 62 I HN 0.470 8.598 8.210 -0.136 0.000 0.466 63 T N 8.750 123.086 114.554 -0.363 0.000 2.812 63 T HA 0.299 4.531 4.350 -0.196 0.000 0.282 63 T C -0.153 174.393 174.700 -0.257 0.000 0.990 63 T CA -0.797 61.145 62.100 -0.264 0.000 0.960 63 T CB 1.736 70.450 68.868 -0.257 0.000 0.948 63 T HN 0.243 8.178 8.240 -0.509 0.000 0.438 64 R N 3.657 124.055 120.500 -0.169 0.000 2.365 64 R HA 0.334 4.718 4.340 -0.153 -0.136 0.223 64 R C -0.099 176.155 176.300 -0.077 0.000 0.899 64 R CA -0.557 55.466 56.100 -0.128 0.000 1.059 64 R CB 0.975 31.217 30.300 -0.096 0.000 1.086 64 R HN 0.517 8.703 8.270 -0.140 0.000 0.522 65 E N 1.447 121.607 120.200 -0.067 0.000 1.892 65 E HA 0.129 4.469 4.350 -0.017 0.000 0.271 65 E C -1.978 174.618 176.600 -0.008 0.000 1.146 65 E CA -0.919 55.465 56.400 -0.026 0.000 1.096 65 E CB -1.191 28.500 29.700 -0.015 0.000 1.155 65 E HN 0.104 8.362 8.360 -0.086 0.050 0.458 66 V N 2.326 122.237 119.914 -0.005 0.000 2.540 66 V HA 0.159 4.302 4.120 0.039 0.000 0.302 66 V C -0.901 175.215 176.094 0.036 0.000 1.035 66 V CA -1.083 61.228 62.300 0.019 0.000 0.873 66 V CB 2.228 34.052 31.823 0.001 0.000 0.992 66 V HN -0.387 7.764 8.190 -0.012 0.032 0.428 67 K N 5.166 125.596 120.400 0.049 0.000 2.422 67 K HA 0.387 4.742 4.320 0.058 0.000 0.251 67 K C -1.170 175.427 176.600 -0.005 0.000 0.933 67 K CA -1.756 54.559 56.287 0.046 0.000 0.798 67 K CB 4.387 36.923 32.500 0.062 0.000 1.238 67 K HN 0.562 8.851 8.250 0.065 0.000 0.428 68 G N -0.021 108.752 108.800 -0.046 0.000 2.377 68 G HA2 0.263 4.038 3.960 -0.309 0.000 0.299 68 G HA3 0.263 3.929 3.960 -0.491 0.000 0.299 68 G C -1.019 173.591 174.900 -0.484 0.000 1.150 68 G CA -0.926 43.968 45.100 -0.344 0.000 0.847 68 G HN 0.207 8.532 8.290 0.059 0.000 0.501 69 K N 3.964 124.038 120.400 -0.543 0.000 2.334 69 K HA 0.360 4.595 4.320 -0.142 0.000 0.265 69 K C -1.431 174.892 176.600 -0.462 0.000 1.039 69 K CA -1.733 54.364 56.287 -0.315 0.000 0.920 69 K CB 0.750 33.193 32.500 -0.095 0.000 1.160 69 K HN 0.109 7.960 8.250 -0.516 0.089 0.451 70 F N 2.819 122.787 119.950 0.029 0.000 2.422 70 F HA 0.111 4.644 4.527 0.011 0.000 0.333 70 F C 0.074 175.891 175.800 0.028 0.000 1.095 70 F CA -0.778 57.234 58.000 0.019 0.000 1.038 70 F CB 1.710 40.717 39.000 0.011 0.000 1.156 70 F HN 0.163 8.528 8.300 0.107 0.000 0.483 71 I N 2.608 123.296 120.570 0.197 0.000 2.359 71 I HA 0.062 4.301 4.170 0.116 0.000 0.284 71 I C -0.436 175.747 176.117 0.109 0.000 1.018 71 I CA -0.690 60.685 61.300 0.124 0.000 1.173 71 I CB 0.668 38.720 38.000 0.086 0.000 1.326 71 I HN -0.154 8.075 8.210 0.205 0.104 0.462 72 N N 7.973 126.728 118.700 0.091 0.000 2.721 72 N HA -0.338 4.432 4.740 0.049 0.000 0.249 72 N C -0.435 175.107 175.510 0.053 0.000 1.072 72 N CA 0.366 53.452 53.050 0.059 0.000 0.710 72 N CB -1.043 37.471 38.487 0.045 0.000 0.993 72 N HN 0.934 9.371 8.380 0.094 0.000 0.547 73 G N -6.576 102.266 108.800 0.070 0.000 2.143 73 G HA2 -0.349 3.590 3.960 -0.035 0.000 0.248 73 G HA3 -0.349 3.605 3.960 -0.010 0.000 0.248 73 G C -1.396 173.544 174.900 0.066 0.000 0.991 73 G CA -0.170 44.943 45.100 0.021 0.000 0.689 73 G HN 0.017 8.356 8.290 0.109 0.016 0.522 74 R N 0.705 121.281 120.500 0.127 0.000 2.352 74 R HA 0.447 4.846 4.340 0.098 0.000 0.304 74 R C -2.333 174.073 176.300 0.177 0.000 1.104 74 R CA -3.617 52.555 56.100 0.120 0.000 0.991 74 R CB 0.883 31.227 30.300 0.074 0.000 1.140 74 R HN -0.302 7.868 8.270 0.144 0.186 0.540 75 P HA -0.114 4.413 4.420 0.178 0.000 0.262 75 P C -0.851 176.465 177.300 0.027 0.000 1.182 75 P CA 0.775 63.985 63.100 0.182 0.000 0.761 75 P CB 0.195 32.018 31.700 0.204 0.000 0.795 76 T N 1.992 116.514 114.554 -0.054 0.000 3.200 76 T HA 0.120 4.446 4.350 -0.040 0.000 0.259 76 T C -1.710 172.926 174.700 -0.107 0.000 0.855 76 T CA 0.718 62.788 62.100 -0.050 0.000 0.865 76 T CB 1.824 70.691 68.868 -0.001 0.000 1.270 76 T HN 0.089 8.252 8.240 -0.128 0.000 0.563 77 A N 0.034 122.752 122.820 -0.171 0.000 2.498 77 A HA 0.870 5.187 4.320 -0.245 -0.145 0.298 77 A C -2.727 174.684 177.584 -0.289 0.000 1.075 77 A CA -1.939 49.952 52.037 -0.242 0.000 0.714 77 A CB 3.273 22.135 19.000 -0.229 0.000 1.299 77 A HN -0.593 7.443 8.150 -0.189 0.000 0.407 78 I N -0.901 119.527 120.570 -0.236 0.000 2.647 78 I HA 0.195 4.302 4.170 -0.245 -0.084 0.295 78 I C -2.426 173.719 176.117 0.047 0.000 1.078 78 I CA -0.524 60.672 61.300 -0.174 0.000 1.048 78 I CB 4.559 42.395 38.000 -0.272 0.000 1.239 78 I HN 0.041 8.119 8.210 -0.221 0.000 0.421 79 E N 4.544 124.794 120.200 0.083 0.000 2.244 79 E HA 0.974 5.749 4.350 0.355 -0.211 0.266 79 E C -2.261 174.480 176.600 0.236 0.000 0.914 79 E CA -3.327 53.211 56.400 0.230 0.000 0.794 79 E CB 4.639 34.447 29.700 0.179 0.000 1.210 79 E HN 0.647 9.006 8.360 -0.001 0.000 0.414 80 A N 3.557 126.581 122.820 0.340 0.000 2.475 80 A HA 0.562 4.974 4.320 0.153 0.000 0.301 80 A C -2.253 175.523 177.584 0.319 0.000 1.059 80 A CA -1.083 51.112 52.037 0.262 0.000 0.710 80 A CB 3.564 22.692 19.000 0.213 0.000 1.288 80 A HN 0.155 8.569 8.150 0.440 0.000 0.408 81 T N 3.731 118.398 114.554 0.188 0.000 2.848 81 T HA 0.810 5.514 4.350 0.230 -0.216 0.285 81 T C -0.906 173.860 174.700 0.110 0.000 0.995 81 T CA -0.805 61.394 62.100 0.165 0.000 0.970 81 T CB 2.215 71.133 68.868 0.082 0.000 0.976 81 T HN 0.258 8.564 8.240 0.109 0.000 0.441 82 V N 7.277 127.274 119.914 0.138 0.000 2.459 82 V HA 0.165 4.275 4.120 -0.018 0.000 0.295 82 V C -1.375 174.681 176.094 -0.062 0.000 1.029 82 V CA -1.907 60.416 62.300 0.038 0.000 0.874 82 V CB 2.403 34.308 31.823 0.136 0.000 0.985 82 V HN 0.514 8.819 8.190 0.192 0.000 0.438 83 I N 6.285 126.799 120.570 -0.092 0.000 2.342 83 I HA 0.093 4.195 4.170 -0.114 0.000 0.291 83 I C 0.240 176.248 176.117 -0.181 0.000 1.010 83 I CA -2.213 59.017 61.300 -0.116 0.000 1.308 83 I CB -0.271 37.683 38.000 -0.077 0.000 1.400 83 I HN 0.403 8.562 8.210 -0.085 0.000 0.488 84 L N 8.225 129.302 121.223 -0.244 0.000 2.956 84 L HA 0.321 4.460 4.340 -0.335 0.000 0.232 84 L C -0.313 176.478 176.870 -0.131 0.000 1.291 84 L CA -1.247 53.386 54.840 -0.344 0.000 1.122 84 L CB -2.278 39.300 42.059 -0.801 0.000 1.461 84 L HN 0.355 8.460 8.230 -0.208 0.000 0.470 85 N N 0.512 119.166 118.700 -0.076 0.000 2.120 85 N HA -0.226 4.520 4.740 0.009 0.000 0.188 85 N C 0.358 175.877 175.510 0.015 0.000 1.024 85 N CA 2.319 55.361 53.050 -0.013 0.000 0.852 85 N CB 0.417 38.892 38.487 -0.020 0.000 1.003 85 N HN -0.461 7.799 8.380 -0.094 0.063 0.424 86 S N -1.355 114.343 115.700 -0.004 0.000 2.601 86 S HA 0.157 4.650 4.470 0.039 0.000 0.271 86 S C -0.015 174.637 174.600 0.086 0.000 1.305 86 S CA -0.063 58.155 58.200 0.029 0.000 1.022 86 S CB 1.220 64.425 63.200 0.009 0.000 0.940 86 S HN -0.093 8.193 8.310 -0.039 0.000 0.525 87 Q N 2.181 122.051 119.800 0.118 0.000 1.994 87 Q HA -0.022 4.514 4.340 0.326 0.000 0.198 87 Q C -0.015 176.104 176.000 0.198 0.000 0.976 87 Q CA 3.928 59.850 55.803 0.198 0.000 0.828 87 Q CB -1.952 26.862 28.738 0.126 0.000 0.894 87 Q HN 0.585 8.905 8.270 0.084 0.000 0.432 88 P HA -0.184 4.310 4.420 0.124 0.000 0.221 88 P C 1.065 178.431 177.300 0.110 0.000 1.141 88 P CA 1.965 65.131 63.100 0.110 0.000 0.794 88 P CB -0.402 31.338 31.700 0.068 0.000 0.764 89 E N -1.260 118.984 120.200 0.073 0.000 2.110 89 E HA -0.224 4.130 4.350 0.005 0.000 0.193 89 E C 1.963 178.580 176.600 0.029 0.000 0.988 89 E CA 3.006 59.402 56.400 -0.006 0.000 0.804 89 E CB -0.757 28.869 29.700 -0.123 0.000 0.745 89 E HN 0.358 8.688 8.360 0.072 0.074 0.458 90 W N -1.969 119.373 121.300 0.070 0.000 2.363 90 W HA -0.319 4.413 4.660 0.120 0.000 0.296 90 W C 1.749 178.368 176.519 0.165 0.000 1.212 90 W CA 3.942 61.349 57.345 0.104 0.000 1.260 90 W CB -0.294 29.190 29.460 0.041 0.000 1.131 90 W HN 0.376 8.592 8.180 0.251 0.115 0.530 91 D N -1.831 118.772 120.400 0.338 0.000 2.104 91 D HA -0.310 4.478 4.640 0.247 0.000 0.194 91 D C 2.651 179.084 176.300 0.221 0.000 0.994 91 D CA 4.360 58.505 54.000 0.241 0.000 0.830 91 D CB -1.047 39.850 40.800 0.162 0.000 0.959 91 D HN -0.441 8.005 8.370 0.302 0.105 0.452 92 R N -0.797 119.814 120.500 0.186 0.000 2.092 92 R HA -0.213 4.211 4.340 0.140 0.000 0.231 92 R C 2.367 178.793 176.300 0.210 0.000 1.119 92 R CA 2.838 59.031 56.100 0.154 0.000 0.970 92 R CB -0.118 30.232 30.300 0.083 0.000 0.864 92 R HN -0.723 7.646 8.270 0.165 0.000 0.440 93 F N 2.364 122.369 119.950 0.091 0.000 2.102 93 F HA -0.398 4.204 4.527 0.124 0.000 0.298 93 F C 1.249 177.195 175.800 0.243 0.000 1.105 93 F CA 3.908 61.980 58.000 0.120 0.000 1.239 93 F CB 0.225 39.194 39.000 -0.053 0.000 0.991 93 F HN -0.062 8.361 8.300 0.319 0.069 0.474 94 M N -1.742 118.160 119.600 0.502 0.000 2.117 94 M HA -0.459 4.263 4.480 0.404 0.000 0.262 94 M C 2.171 178.578 176.300 0.179 0.000 1.065 94 M CA 2.231 57.750 55.300 0.364 0.000 1.114 94 M CB -1.378 31.437 32.600 0.357 0.000 1.361 94 M HN 0.452 9.088 8.290 0.576 0.000 0.408 95 R N -0.201 120.403 120.500 0.174 0.000 2.075 95 R HA -0.327 4.069 4.340 0.093 0.000 0.232 95 R C 2.183 178.543 176.300 0.100 0.000 1.126 95 R CA 3.550 59.722 56.100 0.120 0.000 0.963 95 R CB -0.105 30.271 30.300 0.126 0.000 0.858 95 R HN -0.363 8.035 8.270 0.213 0.000 0.435 96 F N 1.457 121.387 119.950 -0.032 0.000 2.102 96 F HA -0.355 4.168 4.527 -0.006 0.000 0.298 96 F C 1.709 177.477 175.800 -0.054 0.000 1.105 96 F CA 3.615 61.575 58.000 -0.065 0.000 1.239 96 F CB 0.068 38.970 39.000 -0.162 0.000 0.991 96 F HN 0.308 8.639 8.300 0.237 0.111 0.474 97 M N -0.497 119.006 119.600 -0.161 0.000 2.132 97 M HA -0.389 3.933 4.480 -0.264 0.000 0.263 97 M C 1.812 178.059 176.300 -0.088 0.000 1.065 97 M CA 2.588 57.775 55.300 -0.187 0.000 1.122 97 M CB -0.599 31.911 32.600 -0.151 0.000 1.365 97 M HN 0.145 8.395 8.290 -0.067 0.000 0.411 98 E N -0.009 120.170 120.200 -0.036 0.000 2.031 98 E HA -0.400 3.951 4.350 0.002 0.000 0.193 98 E C 1.996 178.565 176.600 -0.051 0.000 0.994 98 E CA 3.412 59.805 56.400 -0.012 0.000 0.800 98 E CB -0.143 29.571 29.700 0.023 0.000 0.752 98 E HN 0.233 8.482 8.360 -0.008 0.106 0.447 99 R N -1.075 119.383 120.500 -0.070 0.000 2.075 99 R HA -0.281 4.020 4.340 -0.066 0.000 0.232 99 R C 2.245 178.453 176.300 -0.153 0.000 1.126 99 R CA 3.201 59.249 56.100 -0.087 0.000 0.963 99 R CB 0.100 30.368 30.300 -0.054 0.000 0.858 99 R HN -0.087 8.149 8.270 -0.057 0.000 0.435 100 Y N -0.315 119.740 120.300 -0.409 0.000 2.145 100 Y HA -0.287 4.041 4.550 -0.371 0.000 0.286 100 Y C 1.748 177.495 175.900 -0.255 0.000 1.145 100 Y CA 2.935 60.753 58.100 -0.470 0.000 1.148 100 Y CB -0.066 37.809 38.460 -0.975 0.000 0.981 100 Y HN 0.485 8.480 8.280 -0.287 0.113 0.507 101 G N -2.895 105.846 108.800 -0.098 0.000 2.422 101 G HA2 -0.476 3.564 3.960 -0.074 0.000 0.218 101 G HA3 -0.476 3.519 3.960 -0.007 -0.039 0.218 101 G C 0.315 175.130 174.900 -0.143 0.000 1.146 101 G CA 1.640 46.691 45.100 -0.081 0.000 0.769 101 G HN 0.277 8.427 8.290 -0.037 0.118 0.547 102 A N 0.368 123.106 122.820 -0.136 0.000 1.902 102 A HA -0.168 4.092 4.320 -0.100 0.000 0.217 102 A C 1.372 178.851 177.584 -0.176 0.000 1.181 102 A CA 2.283 54.245 52.037 -0.125 0.000 0.623 102 A CB -0.759 18.184 19.000 -0.095 0.000 0.818 102 A HN -0.564 7.418 8.150 -0.123 0.095 0.443 103 E N -3.359 116.701 120.200 -0.233 0.000 2.072 103 E HA -0.205 4.027 4.350 -0.198 0.000 0.191 103 E C -0.032 176.405 176.600 -0.272 0.000 0.985 103 E CA 1.928 58.179 56.400 -0.249 0.000 0.801 103 E CB 0.832 30.369 29.700 -0.272 0.000 0.750 103 E HN -0.527 7.681 8.360 -0.254 0.000 0.452 104 N N -2.306 116.176 118.700 -0.363 0.000 2.354 104 N HA 0.158 4.860 4.740 -0.063 0.000 0.287 104 N C -0.128 175.327 175.510 -0.091 0.000 1.016 104 N CA -0.732 52.186 53.050 -0.220 0.000 0.871 104 N CB 1.488 39.747 38.487 -0.380 0.000 1.299 104 N HN -0.094 7.985 8.380 -0.501 0.000 0.482 105 G N 1.680 110.550 108.800 0.117 0.000 3.709 105 G HA2 0.039 4.032 3.960 0.056 0.000 0.272 105 G HA3 0.039 4.144 3.960 0.242 0.000 0.272 105 G C -0.694 174.281 174.900 0.124 0.000 1.259 105 G CA -0.375 44.812 45.100 0.144 0.000 1.512 105 G HN 0.445 8.911 8.290 0.294 0.000 0.625 106 L N -4.163 117.109 121.223 0.081 0.000 4.914 106 L HA -0.389 4.013 4.340 0.103 0.000 0.443 106 L C 0.328 177.218 176.870 0.033 0.000 1.095 106 L CA 1.467 56.352 54.840 0.075 0.000 0.975 106 L CB -1.581 40.516 42.059 0.065 0.000 1.914 106 L HN -0.530 7.633 8.230 0.049 0.096 0.837 107 G N -4.131 104.674 108.800 0.010 0.000 2.626 107 G HA2 -0.124 3.769 3.960 -0.111 0.000 0.193 107 G HA3 -0.124 3.692 3.960 -0.240 0.000 0.193 107 G C -0.954 173.779 174.900 -0.278 0.000 1.195 107 G CA -0.459 44.548 45.100 -0.154 0.000 0.864 107 G HN 0.022 8.243 8.290 0.094 0.125 0.790 108 F N -0.537 119.388 119.950 -0.042 0.000 2.394 108 F HA 0.142 4.645 4.527 -0.041 0.000 0.340 108 F C -0.422 175.341 175.800 -0.061 0.000 1.105 108 F CA -0.900 57.068 58.000 -0.055 0.000 1.124 108 F CB 1.152 40.107 39.000 -0.076 0.000 1.145 108 F HN -0.516 7.915 8.300 0.218 0.000 0.505 109 S N 0.641 116.409 115.700 0.114 0.000 2.580 109 S HA -0.021 4.481 4.470 0.054 0.000 0.274 109 S C 0.349 174.969 174.600 0.034 0.000 1.329 109 S CA 0.649 58.884 58.200 0.059 0.000 1.036 109 S CB 1.216 64.439 63.200 0.039 0.000 0.919 109 S HN 0.078 8.458 8.310 0.117 0.000 0.515 110 K N 5.027 125.435 120.400 0.014 0.000 2.097 110 K HA -0.286 4.132 4.320 -0.082 -0.147 0.206 110 K C 0.515 177.100 176.600 -0.025 0.000 1.049 110 K CA 2.485 58.758 56.287 -0.024 0.000 0.933 110 K CB 0.494 33.012 32.500 0.030 0.000 0.717 110 K HN -0.217 8.060 8.250 0.046 0.000 0.442 111 S N -3.122 112.574 115.700 -0.006 0.000 2.598 111 S HA -0.169 4.275 4.470 -0.043 0.000 0.256 111 S C 0.989 175.548 174.600 -0.068 0.000 1.350 111 S CA 1.381 59.560 58.200 -0.035 0.000 0.984 111 S CB 0.820 64.008 63.200 -0.020 0.000 0.930 111 S HN -0.188 8.119 8.310 0.018 0.014 0.577 112 E N -0.106 120.031 120.200 -0.105 0.000 4.429 112 E HA -0.468 3.802 4.350 -0.133 0.000 0.185 112 E C 0.243 176.717 176.600 -0.210 0.000 1.272 112 E CA 2.632 58.956 56.400 -0.126 0.000 2.340 112 E CB -1.287 28.375 29.700 -0.062 0.000 1.837 112 E HN 0.523 8.817 8.360 -0.111 0.000 0.389 113 L N -1.999 119.125 121.223 -0.165 0.000 2.046 113 L HA -0.231 3.981 4.340 -0.213 0.000 0.208 113 L C 0.920 177.609 176.870 -0.302 0.000 1.077 113 L CA 1.864 56.579 54.840 -0.208 0.000 0.747 113 L CB 0.555 42.527 42.059 -0.145 0.000 0.896 113 L HN 0.135 8.238 8.230 -0.103 0.066 0.432 114 E N -3.255 116.807 120.200 -0.229 0.000 2.146 114 E HA 0.006 4.264 4.350 -0.154 0.000 0.282 114 E C -0.845 175.624 176.600 -0.217 0.000 0.989 114 E CA -0.988 55.308 56.400 -0.174 0.000 0.799 114 E CB 0.254 29.924 29.700 -0.051 0.000 1.088 114 E HN -0.646 7.614 8.360 -0.166 0.000 0.397 115 H N 3.643 122.712 119.070 -0.001 0.000 2.732 115 H HA 0.057 4.581 4.556 -0.052 0.000 0.351 115 H C -0.251 174.960 175.328 -0.196 0.000 1.090 115 H CA 0.288 56.293 56.048 -0.071 0.000 1.431 115 H CB 0.968 30.688 29.762 -0.069 0.000 1.447 115 H HN 0.117 8.352 8.280 -0.074 0.000 0.582 116 H N 1.338 120.249 119.070 -0.265 0.000 2.547 116 H HA 0.164 4.612 4.556 -0.182 0.000 0.362 116 H C -0.932 174.025 175.328 -0.620 0.000 1.181 116 H CA -0.674 55.190 56.048 -0.307 0.000 1.376 116 H CB 1.065 30.722 29.762 -0.176 0.000 1.488 116 H HN 0.041 8.512 8.280 0.318 0.000 0.583 117 H N -0.631 118.350 119.070 -0.149 0.000 2.851 117 H HA 0.230 4.584 4.556 -0.337 0.000 0.372 117 H C -0.852 174.336 175.328 -0.234 0.000 1.158 117 H CA -0.419 55.501 56.048 -0.213 0.000 1.159 117 H CB 2.129 31.893 29.762 0.002 0.000 1.757 117 H HN 0.182 8.431 8.280 -0.052 0.000 0.546 118 H N 0.630 119.713 119.070 0.020 0.000 2.357 118 H HA -0.199 4.344 4.556 -0.022 0.000 0.301 118 H C -0.237 175.131 175.328 0.067 0.000 1.082 118 H CA 1.326 57.380 56.048 0.011 0.000 1.342 118 H CB 0.726 30.486 29.762 -0.003 0.000 1.389 118 H HN 0.156 8.476 8.280 0.067 0.000 0.511 119 H N 0.075 119.202 119.070 0.095 0.000 2.848 119 H HA -0.169 4.302 4.556 -0.142 0.000 0.317 119 H C -0.398 174.930 175.328 0.001 0.000 1.046 119 H CA -0.226 55.790 56.048 -0.053 0.000 1.470 119 H CB 0.334 30.061 29.762 -0.060 0.000 1.483 119 H HN -0.205 8.273 8.280 0.331 0.000 0.548 120 H N 0.000 118.873 119.070 -0.328 0.000 2.539 120 H HA 0.000 4.431 4.556 -0.209 0.000 0.296 120 H CA 0.000 55.898 56.048 -0.250 0.000 1.023 120 H CB 0.000 29.553 29.762 -0.349 0.000 1.292 120 H HN 0.000 7.781 8.280 -0.832 0.000 0.496