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 1m4p_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVSESQLKKM VSKYKYRDLT VRETVNVITL YKDLKPVLDS YVFNDGSSRE DATA SEQUENCE LMNLTGTIPV PYRGNTYNIP ICLWLLDTYP YNPPICFVKP TSSMTIKTGK DATA SEQUENCE HVDANGKIYL PYLHEWKHPQ SDLLGLIQVM IVVFGDEPPV FSRP 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 2 A HA 0.000 4.327 4.320 0.011 0.000 0.244 2 A C 0.000 177.590 177.584 0.010 0.000 1.274 2 A CA 0.000 52.043 52.037 0.010 0.000 0.836 2 A CB 0.000 19.006 19.000 0.011 0.000 0.831 3 V N 0.635 120.555 119.914 0.009 0.000 3.307 3 V HA 0.062 4.187 4.120 0.008 0.000 0.253 3 V C 0.939 177.039 176.094 0.010 0.000 1.149 3 V CA 1.083 63.388 62.300 0.009 0.000 1.112 3 V CB 1.003 32.830 31.823 0.007 0.000 0.777 3 V HN 0.014 8.210 8.190 0.009 0.000 0.464 4 S N 1.550 117.256 115.700 0.010 0.000 2.428 4 S HA -0.146 4.330 4.470 0.010 0.000 0.230 4 S C 1.450 176.058 174.600 0.014 0.000 1.014 4 S CA 2.237 60.444 58.200 0.011 0.000 0.957 4 S CB -0.501 62.705 63.200 0.011 0.000 0.784 4 S HN 0.016 8.333 8.310 0.010 0.000 0.499 5 E N 0.993 121.202 120.200 0.015 0.000 2.136 5 E HA -0.311 4.052 4.350 0.021 0.000 0.202 5 E C 2.058 178.670 176.600 0.019 0.000 1.019 5 E CA 3.402 59.812 56.400 0.018 0.000 0.819 5 E CB -0.501 29.208 29.700 0.015 0.000 0.739 5 E HN 0.329 8.680 8.360 0.013 0.018 0.458 6 S N -1.565 114.145 115.700 0.016 0.000 2.356 6 S HA -0.267 4.213 4.470 0.018 0.000 0.223 6 S C 2.778 177.388 174.600 0.017 0.000 1.032 6 S CA 3.318 61.527 58.200 0.016 0.000 1.005 6 S CB -0.312 62.895 63.200 0.012 0.000 0.867 6 S HN -0.604 7.711 8.310 0.014 0.003 0.449 7 Q N 0.879 120.688 119.800 0.015 0.000 2.297 7 Q HA -0.161 4.186 4.340 0.012 0.000 0.204 7 Q C 2.288 178.298 176.000 0.016 0.000 0.962 7 Q CA 2.172 57.983 55.803 0.013 0.000 0.879 7 Q CB -0.182 28.562 28.738 0.010 0.000 0.947 7 Q HN -0.318 7.867 8.270 0.013 0.092 0.462 8 L N 2.189 123.425 121.223 0.021 0.000 1.961 8 L HA -0.251 4.103 4.340 0.025 0.000 0.210 8 L C 1.482 178.375 176.870 0.038 0.000 1.072 8 L CA 3.006 57.864 54.840 0.030 0.000 0.749 8 L CB -0.476 41.603 42.059 0.034 0.000 0.889 8 L HN 0.473 8.465 8.230 0.021 0.250 0.432 9 K N -3.088 117.337 120.400 0.043 0.000 2.293 9 K HA -0.458 3.907 4.320 0.074 0.000 0.204 9 K C 2.138 178.759 176.600 0.035 0.000 1.045 9 K CA 3.091 59.409 56.287 0.051 0.000 0.933 9 K CB -0.497 32.031 32.500 0.046 0.000 0.736 9 K HN -0.590 7.683 8.250 0.038 0.000 0.463 10 K N -2.507 117.906 120.400 0.023 0.000 2.137 10 K HA -0.159 4.168 4.320 0.011 0.000 0.202 10 K C 2.115 178.716 176.600 0.001 0.000 1.052 10 K CA 2.133 58.426 56.287 0.011 0.000 0.961 10 K CB -0.017 32.489 32.500 0.010 0.000 0.741 10 K HN -0.780 7.317 8.250 0.022 0.166 0.452 11 M N -1.483 118.120 119.600 0.004 0.000 2.539 11 M HA -0.306 4.169 4.480 -0.010 0.000 0.261 11 M C 0.741 177.021 176.300 -0.034 0.000 1.069 11 M CA 2.809 58.104 55.300 -0.008 0.000 1.081 11 M CB 0.264 32.865 32.600 0.001 0.000 1.412 11 M HN 0.100 8.179 8.290 0.012 0.219 0.482 12 V N -4.404 115.491 119.914 -0.031 0.000 3.949 12 V HA 0.203 4.218 4.120 -0.175 0.000 0.195 12 V C 0.765 176.815 176.094 -0.075 0.000 1.114 12 V CA -0.797 61.445 62.300 -0.097 0.000 1.384 12 V CB 0.194 31.994 31.823 -0.038 0.000 1.685 12 V HN -0.617 7.392 8.190 -0.001 0.180 0.492 13 S N -2.103 113.590 115.700 -0.012 0.000 3.477 13 S HA -0.339 4.149 4.470 0.031 0.000 0.357 13 S C -0.361 174.221 174.600 -0.029 0.000 1.083 13 S CA 1.627 59.827 58.200 -0.000 0.000 1.042 13 S CB -0.636 62.563 63.200 -0.002 0.000 0.911 13 S HN -0.085 8.245 8.310 0.033 0.000 0.490 14 K N -2.741 117.617 120.400 -0.069 0.000 2.485 14 K HA 0.012 4.294 4.320 -0.063 0.000 0.200 14 K C -0.325 176.243 176.600 -0.054 0.000 1.344 14 K CA -0.127 56.101 56.287 -0.098 0.000 0.948 14 K CB 0.812 33.212 32.500 -0.168 0.000 1.454 14 K HN -0.501 7.671 8.250 -0.091 0.023 0.502 15 Y N 1.198 121.472 120.300 -0.042 0.000 3.053 15 Y HA -0.253 4.255 4.550 -0.071 0.000 0.346 15 Y C 1.266 177.081 175.900 -0.142 0.000 1.279 15 Y CA -0.381 57.680 58.100 -0.065 0.000 1.513 15 Y CB -0.048 38.403 38.460 -0.016 0.000 1.295 15 Y HN -0.447 7.710 8.280 -0.205 0.000 0.642 16 K N 0.109 120.477 120.400 -0.054 0.000 2.044 16 K HA -0.265 3.839 4.320 -0.360 0.000 0.210 16 K C -0.144 176.078 176.600 -0.630 0.000 1.049 16 K CA 2.345 58.332 56.287 -0.501 0.000 0.927 16 K CB 0.128 32.143 32.500 -0.808 0.000 0.713 16 K HN 0.241 8.515 8.250 0.041 0.000 0.443 17 Y N -3.260 117.090 120.300 0.082 0.000 2.584 17 Y HA 0.218 4.800 4.550 0.054 0.000 0.358 17 Y C -0.808 175.131 175.900 0.064 0.000 1.028 17 Y CA -1.731 56.401 58.100 0.053 0.000 1.148 17 Y CB -1.742 36.730 38.460 0.020 0.000 1.126 17 Y HN -0.125 8.121 8.280 -0.056 0.000 0.658 18 R N 2.631 123.248 120.500 0.196 0.000 2.112 18 R HA -0.539 3.966 4.340 0.274 0.000 0.242 18 R C 1.313 177.696 176.300 0.139 0.000 1.137 18 R CA 5.013 61.229 56.100 0.194 0.000 0.944 18 R CB -0.658 29.730 30.300 0.147 0.000 0.857 18 R HN -0.307 8.054 8.270 0.152 0.000 0.435 19 D N -1.386 119.086 120.400 0.120 0.000 2.087 19 D HA -0.282 4.400 4.640 0.070 0.000 0.192 19 D C 2.146 178.488 176.300 0.071 0.000 0.993 19 D CA 2.782 56.832 54.000 0.084 0.000 0.828 19 D CB -0.541 40.303 40.800 0.074 0.000 0.968 19 D HN 0.146 8.592 8.370 0.127 0.000 0.448 20 L N -1.823 119.455 121.223 0.092 0.000 2.081 20 L HA -0.325 4.021 4.340 0.010 0.000 0.212 20 L C 2.217 179.106 176.870 0.032 0.000 1.080 20 L CA 2.825 57.693 54.840 0.045 0.000 0.754 20 L CB -0.098 41.972 42.059 0.018 0.000 0.893 20 L HN -0.190 8.126 8.230 0.143 0.000 0.433 21 T N 1.764 116.350 114.554 0.052 0.000 2.668 21 T HA -0.349 3.975 4.350 -0.044 0.000 0.262 21 T C 1.956 176.659 174.700 0.005 0.000 1.045 21 T CA 4.891 66.983 62.100 -0.013 0.000 1.152 21 T CB -0.340 68.480 68.868 -0.080 0.000 0.864 21 T HN 0.509 8.588 8.240 0.103 0.223 0.419 22 V N 2.174 122.113 119.914 0.042 0.000 2.453 22 V HA -0.595 3.549 4.120 0.040 0.000 0.252 22 V C 1.727 177.830 176.094 0.016 0.000 1.068 22 V CA 4.927 67.250 62.300 0.039 0.000 1.070 22 V CB -0.474 31.380 31.823 0.052 0.000 0.664 22 V HN 0.833 8.943 8.190 0.069 0.122 0.461 23 R N -1.559 118.948 120.500 0.012 0.000 2.115 23 R HA -0.344 3.994 4.340 -0.002 0.000 0.226 23 R C 2.235 178.525 176.300 -0.017 0.000 1.100 23 R CA 3.685 59.783 56.100 -0.003 0.000 0.980 23 R CB -0.187 30.110 30.300 -0.004 0.000 0.875 23 R HN 0.469 8.550 8.270 0.020 0.202 0.445 24 E N -0.943 119.246 120.200 -0.018 0.000 2.107 24 E HA -0.160 4.169 4.350 -0.035 0.000 0.191 24 E C 2.278 178.861 176.600 -0.028 0.000 0.982 24 E CA 2.641 59.023 56.400 -0.029 0.000 0.809 24 E CB -0.267 29.415 29.700 -0.030 0.000 0.756 24 E HN -0.149 8.079 8.360 -0.012 0.124 0.459 25 T N 2.855 117.399 114.554 -0.017 0.000 2.668 25 T HA -0.300 4.047 4.350 -0.006 0.000 0.262 25 T C 1.940 176.634 174.700 -0.011 0.000 1.045 25 T CA 5.351 67.447 62.100 -0.007 0.000 1.152 25 T CB 0.093 68.965 68.868 0.007 0.000 0.864 25 T HN 0.313 8.364 8.240 -0.012 0.183 0.419 26 V N -0.964 118.945 119.914 -0.009 0.000 2.324 26 V HA -0.600 3.517 4.120 -0.005 0.000 0.250 26 V C 1.659 177.731 176.094 -0.037 0.000 1.060 26 V CA 4.402 66.694 62.300 -0.013 0.000 1.042 26 V CB -0.606 31.213 31.823 -0.007 0.000 0.650 26 V HN 0.185 8.268 8.190 -0.003 0.106 0.450 27 N N -0.275 118.395 118.700 -0.050 0.000 2.061 27 N HA -0.325 4.371 4.740 -0.074 0.000 0.193 27 N C 2.271 177.697 175.510 -0.139 0.000 1.030 27 N CA 3.271 56.272 53.050 -0.082 0.000 0.856 27 N CB -0.747 37.694 38.487 -0.077 0.000 1.023 27 N HN -0.423 7.934 8.380 -0.039 -0.001 0.424 28 V N -0.460 119.376 119.914 -0.129 0.000 2.214 28 V HA -0.452 3.436 4.120 -0.385 0.000 0.245 28 V C 2.121 178.098 176.094 -0.195 0.000 1.047 28 V CA 4.151 66.327 62.300 -0.207 0.000 0.998 28 V CB -0.385 31.415 31.823 -0.039 0.000 0.633 28 V HN -0.785 7.273 8.190 -0.079 0.085 0.446 29 I N -4.670 115.886 120.570 -0.024 0.000 2.502 29 I HA -0.519 3.728 4.170 0.127 0.000 0.258 29 I C 1.644 177.754 176.117 -0.013 0.000 1.172 29 I CA 3.575 64.897 61.300 0.036 0.000 1.430 29 I CB -1.029 36.997 38.000 0.043 0.000 1.086 29 I HN -0.188 8.020 8.210 -0.004 0.000 0.440 30 T N 0.006 114.520 114.554 -0.066 0.000 3.055 30 T HA -0.248 4.082 4.350 -0.033 0.000 0.265 30 T C 0.819 175.457 174.700 -0.102 0.000 1.111 30 T CA 3.433 65.494 62.100 -0.065 0.000 1.118 30 T CB 0.193 69.024 68.868 -0.061 0.000 0.909 30 T HN 0.279 8.291 8.240 -0.082 0.179 0.501 31 L N -1.555 119.537 121.223 -0.217 0.000 2.253 31 L HA -0.044 4.194 4.340 -0.169 0.000 0.205 31 L C 0.598 177.358 176.870 -0.183 0.000 1.078 31 L CA 1.872 56.535 54.840 -0.295 0.000 0.805 31 L CB 1.010 42.758 42.059 -0.518 0.000 0.963 31 L HN -0.018 7.845 8.230 -0.286 0.196 0.459 32 Y N -2.495 117.804 120.300 -0.001 0.000 2.284 32 Y HA -0.098 4.455 4.550 0.006 0.000 0.293 32 Y C 0.769 176.672 175.900 0.005 0.000 1.140 32 Y CA 0.841 58.943 58.100 0.004 0.000 1.153 32 Y CB 0.448 38.911 38.460 0.004 0.000 1.114 32 Y HN 0.010 8.148 8.280 -0.237 0.000 0.521 33 K N -4.348 116.157 120.400 0.175 0.000 3.548 33 K HA -0.356 4.105 4.320 0.070 -0.099 0.296 33 K C -1.287 175.368 176.600 0.090 0.000 1.324 33 K CA 1.495 57.839 56.287 0.094 0.000 0.976 33 K CB -1.778 30.759 32.500 0.061 0.000 1.294 33 K HN -0.323 7.947 8.250 0.184 0.090 0.464 34 D N -4.042 116.430 120.400 0.120 0.000 2.423 34 D HA 0.037 4.708 4.640 0.051 0.000 0.212 34 D C -0.675 175.660 176.300 0.057 0.000 1.060 34 D CA 0.907 54.948 54.000 0.068 0.000 0.872 34 D CB 0.643 41.468 40.800 0.041 0.000 1.012 34 D HN 0.127 8.543 8.370 0.197 0.072 0.503 35 L N -0.919 120.362 121.223 0.096 0.000 2.456 35 L HA -0.116 4.332 4.340 0.037 -0.086 0.257 35 L C -0.876 176.030 176.870 0.060 0.000 1.162 35 L CA 0.326 55.212 54.840 0.076 0.000 0.808 35 L CB 1.551 43.689 42.059 0.133 0.000 1.136 35 L HN -0.550 7.782 8.230 0.170 0.000 0.466 36 K N -0.153 120.269 120.400 0.037 0.000 2.550 36 K HA 0.407 4.745 4.320 0.030 0.000 0.252 36 K C -2.780 173.825 176.600 0.009 0.000 0.943 36 K CA -2.848 53.453 56.287 0.024 0.000 0.806 36 K CB 3.285 35.795 32.500 0.018 0.000 1.289 36 K HN 0.821 8.980 8.250 0.027 0.107 0.435 37 P HA 0.151 4.704 4.420 -0.010 -0.139 0.282 37 P C -1.422 175.870 177.300 -0.012 0.000 1.262 37 P CA -0.425 62.675 63.100 -0.000 0.000 0.773 37 P CB 0.400 32.109 31.700 0.015 0.000 0.879 38 V N 2.700 122.590 119.914 -0.040 0.000 2.881 38 V HA 0.393 4.495 4.120 -0.029 0.000 0.316 38 V C -2.861 173.193 176.094 -0.067 0.000 1.070 38 V CA -2.722 59.546 62.300 -0.052 0.000 0.976 38 V CB 3.890 35.670 31.823 -0.072 0.000 1.038 38 V HN 1.151 9.188 8.190 -0.059 0.117 0.446 39 L N 2.812 124.004 121.223 -0.052 0.000 2.334 39 L HA 0.378 4.688 4.340 -0.050 0.000 0.276 39 L C -1.326 175.510 176.870 -0.056 0.000 1.014 39 L CA -1.848 52.965 54.840 -0.045 0.000 0.815 39 L CB 2.061 44.112 42.059 -0.013 0.000 1.268 39 L HN 0.085 8.292 8.230 -0.038 0.000 0.428 40 D N 3.235 123.604 120.400 -0.050 0.000 2.756 40 D HA 0.275 4.929 4.640 0.023 0.000 0.226 40 D C -2.550 173.829 176.300 0.131 0.000 1.186 40 D CA -0.566 53.437 54.000 0.005 0.000 0.845 40 D CB 3.108 43.818 40.800 -0.150 0.000 1.610 40 D HN 0.728 9.074 8.370 -0.039 0.000 0.465 41 S N 1.141 116.953 115.700 0.187 0.000 2.733 41 S HA 0.379 5.150 4.470 0.235 -0.160 0.307 41 S C -1.541 173.224 174.600 0.274 0.000 1.127 41 S CA -0.993 57.331 58.200 0.207 0.000 1.097 41 S CB 1.128 64.389 63.200 0.102 0.000 1.003 41 S HN 0.278 8.690 8.310 0.169 0.000 0.477 42 Y N 7.877 128.340 120.300 0.272 0.000 2.633 42 Y HA 0.311 4.911 4.550 0.083 0.000 0.339 42 Y C -2.024 173.925 175.900 0.081 0.000 1.045 42 Y CA -0.665 57.529 58.100 0.156 0.000 1.098 42 Y CB 4.432 43.010 38.460 0.197 0.000 1.296 42 Y HN -0.065 8.569 8.280 0.590 0.000 0.494 43 V N -3.366 116.548 119.914 0.000 0.000 2.785 43 V HA 0.098 4.448 4.120 0.119 -0.158 0.300 43 V C -1.729 174.227 176.094 -0.230 0.000 1.062 43 V CA -0.086 62.206 62.300 -0.012 0.000 1.029 43 V CB 1.062 32.827 31.823 -0.096 0.000 1.024 43 V HN 0.193 8.203 8.190 -0.299 0.000 0.477 44 F N 1.418 121.440 119.950 0.121 0.000 1.772 44 F HA 0.049 4.627 4.527 0.085 0.000 0.237 44 F C 0.627 176.451 175.800 0.041 0.000 1.224 44 F CA 1.701 59.750 58.000 0.082 0.000 1.315 44 F CB 1.115 40.160 39.000 0.075 0.000 1.872 44 F HN 0.083 8.500 8.300 0.230 0.021 0.307 45 N N 3.818 122.669 118.700 0.252 0.000 2.360 45 N HA -0.242 4.565 4.740 0.112 0.000 0.292 45 N C -0.101 175.458 175.510 0.081 0.000 1.330 45 N CA 1.645 54.771 53.050 0.126 0.000 1.009 45 N CB -0.690 37.850 38.487 0.088 0.000 1.419 45 N HN -0.184 8.377 8.380 0.302 0.000 0.487 46 D N 1.388 121.827 120.400 0.066 0.000 2.845 46 D HA -0.347 4.313 4.640 0.033 0.000 0.229 46 D C -0.278 176.039 176.300 0.028 0.000 1.170 46 D CA 0.632 54.654 54.000 0.037 0.000 0.717 46 D CB -0.776 40.038 40.800 0.024 0.000 1.073 46 D HN -0.011 8.403 8.370 0.074 0.000 0.424 47 G N -2.814 106.008 108.800 0.037 0.000 2.467 47 G HA2 -0.374 3.582 3.960 -0.006 0.000 0.242 47 G HA3 -0.374 3.584 3.960 -0.003 0.000 0.242 47 G C -1.668 173.243 174.900 0.019 0.000 1.127 47 G CA -0.148 44.959 45.100 0.011 0.000 0.924 47 G HN -0.500 7.646 8.290 0.065 0.183 0.499 48 S N -0.666 115.069 115.700 0.058 0.000 2.605 48 S HA 0.199 4.687 4.470 0.030 0.000 0.308 48 S C -0.262 174.398 174.600 0.101 0.000 1.113 48 S CA -0.953 57.283 58.200 0.060 0.000 1.049 48 S CB 1.852 65.087 63.200 0.059 0.000 1.001 48 S HN -0.508 7.910 8.310 0.098 -0.049 0.480 49 S N 5.604 121.343 115.700 0.065 0.000 2.599 49 S HA -0.313 4.258 4.470 0.099 -0.043 0.303 49 S C -0.500 174.187 174.600 0.145 0.000 1.267 49 S CA 1.113 59.367 58.200 0.091 0.000 1.055 49 S CB 0.356 63.581 63.200 0.042 0.000 0.790 49 S HN 0.508 8.836 8.310 0.030 0.000 0.500 50 R N 6.160 126.801 120.500 0.234 0.000 2.584 50 R HA 0.357 4.762 4.340 0.109 0.000 0.276 50 R C -2.044 174.372 176.300 0.192 0.000 1.046 50 R CA -1.108 55.114 56.100 0.202 0.000 0.906 50 R CB 4.228 34.678 30.300 0.250 0.000 1.215 50 R HN 0.799 9.140 8.270 0.297 0.106 0.449 51 E N 4.534 124.771 120.200 0.062 0.000 2.344 51 E HA 0.073 4.582 4.350 0.078 -0.113 0.270 51 E C -0.953 175.642 176.600 -0.008 0.000 1.021 51 E CA 1.252 57.663 56.400 0.019 0.000 0.887 51 E CB 0.254 29.914 29.700 -0.065 0.000 0.997 51 E HN 0.181 8.547 8.360 0.011 0.000 0.429 52 L N 4.860 126.127 121.223 0.074 0.000 2.464 52 L HA 0.273 4.639 4.340 0.043 0.000 0.266 52 L C -2.119 174.784 176.870 0.055 0.000 0.965 52 L CA -1.002 53.909 54.840 0.119 0.000 0.833 52 L CB 4.065 46.344 42.059 0.367 0.000 1.296 52 L HN 0.960 9.150 8.230 0.098 0.099 0.405 53 M N 2.936 122.617 119.600 0.135 0.000 2.371 53 M HA 0.565 5.150 4.480 -0.001 -0.106 0.301 53 M C -1.744 174.532 176.300 -0.040 0.000 1.173 53 M CA -0.882 54.467 55.300 0.083 0.000 1.020 53 M CB 3.061 35.817 32.600 0.259 0.000 1.490 53 M HN 0.245 8.716 8.290 0.302 0.000 0.485 54 N N -2.878 115.758 118.700 -0.107 0.000 3.171 54 N HA 0.323 5.056 4.740 -0.114 -0.062 0.239 54 N C -2.744 172.691 175.510 -0.125 0.000 1.275 54 N CA -0.203 52.733 53.050 -0.190 0.000 0.920 54 N CB 2.668 40.859 38.487 -0.493 0.000 1.554 54 N HN 0.151 8.491 8.380 -0.067 0.000 0.504 55 L N -0.472 120.689 121.223 -0.102 0.000 2.322 55 L HA 0.387 4.813 4.340 -0.039 -0.109 0.279 55 L C -0.820 176.006 176.870 -0.073 0.000 1.036 55 L CA -0.612 54.194 54.840 -0.058 0.000 0.807 55 L CB 1.383 43.432 42.059 -0.017 0.000 1.226 55 L HN 0.192 8.356 8.230 -0.110 0.000 0.433 56 T N 1.083 115.614 114.554 -0.038 0.000 2.889 56 T HA 1.001 5.611 4.350 -0.031 -0.279 0.315 56 T C -1.626 173.073 174.700 -0.002 0.000 1.291 56 T CA -1.792 60.292 62.100 -0.026 0.000 1.028 56 T CB 2.368 71.219 68.868 -0.028 0.000 1.235 56 T HN 0.679 8.798 8.240 -0.019 0.109 0.491 57 G N 3.365 112.168 108.800 0.005 0.000 2.359 57 G HA2 -0.086 3.883 3.960 0.017 0.000 0.314 57 G HA3 -0.086 4.010 3.960 0.012 -0.129 0.314 57 G C -2.904 172.001 174.900 0.008 0.000 1.364 57 G CA 0.431 45.537 45.100 0.011 0.000 0.978 57 G HN -0.419 7.877 8.290 0.010 0.000 0.615 58 T N -1.128 113.433 114.554 0.012 0.000 2.738 58 T HA 0.360 4.853 4.350 0.027 -0.127 0.298 58 T C 0.472 175.165 174.700 -0.012 0.000 0.962 58 T CA -1.730 60.379 62.100 0.016 0.000 0.972 58 T CB 0.459 69.345 68.868 0.029 0.000 0.928 58 T HN 0.009 8.258 8.240 0.014 0.000 0.474 59 I N 5.938 126.482 120.570 -0.043 0.000 2.519 59 I HA 0.239 4.317 4.170 -0.152 0.000 0.287 59 I C -1.368 174.730 176.117 -0.032 0.000 1.047 59 I CA -2.669 58.558 61.300 -0.123 0.000 1.381 59 I CB 0.734 38.571 38.000 -0.273 0.000 1.417 59 I HN 0.858 9.056 8.210 -0.020 0.000 0.540 60 P HA 0.311 5.001 4.420 0.052 -0.239 0.268 60 P C -0.981 176.356 177.300 0.062 0.000 1.541 60 P CA -1.083 62.037 63.100 0.034 0.000 1.093 60 P CB -0.515 31.208 31.700 0.040 0.000 1.551 61 V N 6.202 126.182 119.914 0.110 0.000 2.405 61 V HA 0.287 4.473 4.120 0.111 0.000 0.264 61 V C -1.637 174.576 176.094 0.199 0.000 1.048 61 V CA -2.407 59.983 62.300 0.149 0.000 0.966 61 V CB 1.378 33.311 31.823 0.184 0.000 1.015 61 V HN 0.090 8.276 8.190 0.127 0.081 0.477 62 P HA 0.307 4.997 4.420 0.199 -0.151 0.274 62 P C -1.795 175.661 177.300 0.260 0.000 1.237 62 P CA -1.029 62.180 63.100 0.182 0.000 0.793 62 P CB 1.052 32.818 31.700 0.111 0.000 0.977 63 Y N 0.290 120.630 120.300 0.067 0.000 3.048 63 Y HA 0.148 4.714 4.550 0.026 0.000 0.305 63 Y C 1.083 177.001 175.900 0.030 0.000 1.538 63 Y CA -1.580 56.547 58.100 0.045 0.000 1.082 63 Y CB 3.542 42.043 38.460 0.068 0.000 1.388 63 Y HN 0.490 8.859 8.280 0.288 0.084 0.557 64 R N -0.574 119.965 120.500 0.065 0.000 2.285 64 R HA -0.084 4.239 4.340 -0.029 0.000 0.213 64 R C -0.233 176.131 176.300 0.105 0.000 1.068 64 R CA 1.180 57.300 56.100 0.033 0.000 1.004 64 R CB 0.383 30.684 30.300 0.002 0.000 0.873 64 R HN 0.211 8.487 8.270 0.010 0.000 0.467 65 G N -3.368 105.543 108.800 0.184 0.000 5.005 65 G HA2 -0.014 4.004 3.960 0.097 0.000 0.222 65 G HA3 -0.014 4.011 3.960 0.109 0.000 0.222 65 G C -1.935 173.051 174.900 0.143 0.000 1.437 65 G CA -0.131 45.048 45.100 0.131 0.000 0.894 65 G HN -0.191 8.222 8.290 0.299 0.057 0.394 66 N N -1.307 117.510 118.700 0.195 0.000 3.308 66 N HA 0.286 5.085 4.740 0.099 0.000 0.276 66 N C -2.588 173.041 175.510 0.198 0.000 1.533 66 N CA -0.305 52.843 53.050 0.163 0.000 0.878 66 N CB 2.566 41.151 38.487 0.164 0.000 1.566 66 N HN -0.428 8.101 8.380 0.247 0.000 0.546 67 T N 0.448 115.095 114.554 0.155 0.000 3.578 67 T HA 0.443 5.159 4.350 0.238 -0.223 0.329 67 T C -1.106 173.661 174.700 0.110 0.000 0.913 67 T CA 0.127 62.324 62.100 0.161 0.000 1.029 67 T CB 1.091 70.014 68.868 0.093 0.000 1.045 67 T HN 0.213 8.499 8.240 0.076 0.000 0.460 68 Y N 6.218 126.525 120.300 0.012 0.000 2.453 68 Y HA 0.113 4.651 4.550 -0.021 0.000 0.344 68 Y C -1.005 174.903 175.900 0.013 0.000 1.323 68 Y CA -0.904 57.191 58.100 -0.009 0.000 1.526 68 Y CB 2.580 41.019 38.460 -0.035 0.000 1.603 68 Y HN 0.699 9.238 8.280 0.432 0.000 0.563 69 N N -0.573 118.236 118.700 0.182 0.000 2.442 69 N HA 0.302 5.318 4.740 0.088 -0.224 0.274 69 N C -1.314 174.268 175.510 0.121 0.000 1.002 69 N CA -0.649 52.464 53.050 0.105 0.000 0.910 69 N CB 1.656 40.171 38.487 0.046 0.000 1.244 69 N HN 0.077 8.597 8.380 0.232 0.000 0.492 70 I N 4.748 125.384 120.570 0.109 0.000 2.378 70 I HA 0.513 4.741 4.170 0.097 0.000 0.291 70 I C -2.436 173.740 176.117 0.099 0.000 0.992 70 I CA -3.728 57.639 61.300 0.112 0.000 1.154 70 I CB 3.871 41.959 38.000 0.146 0.000 1.315 70 I HN 0.711 8.978 8.210 0.096 0.000 0.448 71 P HA 0.311 4.969 4.420 0.063 -0.200 0.278 71 P C -1.049 176.324 177.300 0.121 0.000 1.238 71 P CA -0.899 62.252 63.100 0.084 0.000 0.794 71 P CB 0.538 32.283 31.700 0.076 0.000 0.955 72 I N -0.244 120.376 120.570 0.083 0.000 2.775 72 I HA 0.174 4.429 4.170 0.142 0.000 0.295 72 I C -2.223 173.892 176.117 -0.003 0.000 1.287 72 I CA -0.235 61.110 61.300 0.074 0.000 1.029 72 I CB 4.863 42.891 38.000 0.047 0.000 1.282 72 I HN -0.045 8.195 8.210 0.049 0.000 0.426 73 C N 5.514 124.767 119.300 -0.078 0.000 2.608 73 C HA 1.064 5.696 4.460 -0.142 -0.257 0.325 73 C C -2.374 172.274 174.990 -0.570 0.000 1.147 73 C CA -2.590 56.307 59.018 -0.203 0.000 1.359 73 C CB 3.119 30.842 27.740 -0.029 0.000 1.912 73 C HN 0.556 8.739 8.230 -0.078 0.000 0.466 74 L N 1.558 122.549 121.223 -0.386 0.000 2.445 74 L HA 0.767 4.818 4.340 -0.588 -0.064 0.262 74 L C -2.633 174.178 176.870 -0.099 0.000 0.974 74 L CA -1.924 52.722 54.840 -0.323 0.000 0.822 74 L CB 2.130 44.074 42.059 -0.191 0.000 1.339 74 L HN 0.267 8.346 8.230 -0.253 0.000 0.409 75 W N -0.117 121.104 121.300 -0.131 0.000 2.316 75 W HA 0.092 4.767 4.660 0.024 0.000 0.311 75 W C -0.351 176.175 176.519 0.012 0.000 1.217 75 W CA -0.048 57.298 57.345 0.002 0.000 1.199 75 W CB 0.640 30.144 29.460 0.074 0.000 1.202 75 W HN -0.035 8.367 8.180 0.370 0.000 0.528 76 L N 3.606 124.944 121.223 0.193 0.000 2.255 76 L HA 0.241 4.636 4.340 0.091 0.000 0.289 76 L C -0.448 176.527 176.870 0.174 0.000 1.046 76 L CA -1.132 53.780 54.840 0.120 0.000 0.816 76 L CB 1.199 43.278 42.059 0.035 0.000 1.197 76 L HN 0.361 8.574 8.230 0.148 0.105 0.427 77 L N 4.820 126.121 121.223 0.130 0.000 2.416 77 L HA -0.202 4.250 4.340 0.186 0.000 0.212 77 L C 0.714 177.653 176.870 0.116 0.000 1.200 77 L CA 0.853 55.779 54.840 0.144 0.000 0.841 77 L CB 0.771 42.901 42.059 0.117 0.000 1.299 77 L HN 0.446 8.738 8.230 0.103 0.000 0.538 78 D N -3.205 117.300 120.400 0.175 0.000 2.106 78 D HA -0.182 4.699 4.640 0.402 0.000 0.203 78 D C 0.395 176.704 176.300 0.015 0.000 0.977 78 D CA 2.368 56.488 54.000 0.200 0.000 0.844 78 D CB 0.257 41.174 40.800 0.196 0.000 1.002 78 D HN 0.336 8.796 8.370 0.152 0.000 0.461 79 T N -4.249 110.355 114.554 0.085 0.000 5.326 79 T HA 0.005 4.409 4.350 0.090 0.000 0.316 79 T C -2.191 172.604 174.700 0.159 0.000 0.909 79 T CA 0.055 62.225 62.100 0.117 0.000 0.520 79 T CB 0.001 68.969 68.868 0.167 0.000 0.562 79 T HN -0.379 7.937 8.240 0.126 0.000 0.254 80 Y N 0.764 121.041 120.300 -0.039 0.000 2.558 80 Y HA 0.211 4.682 4.550 -0.209 -0.046 0.333 80 Y C -2.954 172.887 175.900 -0.098 0.000 1.125 80 Y CA -2.412 55.614 58.100 -0.123 0.000 1.039 80 Y CB 1.789 40.179 38.460 -0.117 0.000 1.331 80 Y HN -0.666 7.717 8.280 0.172 0.000 0.456 81 P HA 0.036 3.264 4.420 -1.987 0.000 0.227 81 P C -1.863 174.773 177.300 -1.106 0.000 1.161 81 P CA 1.692 63.856 63.100 -1.560 0.000 0.788 81 P CB 0.610 31.406 31.700 -1.508 0.000 0.822 82 Y N -7.361 112.841 120.300 -0.164 0.000 2.594 82 Y HA -0.040 4.501 4.550 -0.015 0.000 0.282 82 Y C -1.559 174.338 175.900 -0.005 0.000 1.081 82 Y CA 0.022 58.093 58.100 -0.049 0.000 1.025 82 Y CB 1.335 39.765 38.460 -0.049 0.000 1.381 82 Y HN -0.556 7.595 8.280 -0.167 0.029 0.550 83 N N -1.267 117.524 118.700 0.152 0.000 2.610 83 N HA 0.263 5.061 4.740 0.097 0.000 0.264 83 N C -2.614 172.948 175.510 0.087 0.000 1.348 83 N CA -2.052 51.067 53.050 0.114 0.000 0.819 83 N CB 1.694 40.263 38.487 0.136 0.000 1.521 83 N HN -0.560 7.894 8.380 0.123 0.000 0.497 84 P HA 0.341 4.816 4.420 0.091 0.000 0.280 84 P C -1.983 175.374 177.300 0.094 0.000 1.300 84 P CA -1.793 61.361 63.100 0.090 0.000 0.785 84 P CB -0.483 31.273 31.700 0.093 0.000 0.874 85 P HA -0.030 4.448 4.420 0.096 0.000 0.231 85 P C -0.419 176.923 177.300 0.071 0.000 1.168 85 P CA 0.401 63.548 63.100 0.078 0.000 0.779 85 P CB 0.745 32.479 31.700 0.056 0.000 0.844 86 I N 0.724 121.350 120.570 0.094 0.000 2.260 86 I HA -0.088 4.177 4.170 0.159 0.000 0.297 86 I C -2.024 174.127 176.117 0.057 0.000 1.143 86 I CA 0.147 61.530 61.300 0.139 0.000 1.271 86 I CB -1.311 36.790 38.000 0.170 0.000 1.461 86 I HN -0.157 8.080 8.210 0.103 0.035 0.530 87 C N 5.680 124.995 119.300 0.024 0.000 2.654 87 C HA 0.254 4.556 4.460 -0.263 0.000 0.315 87 C C -1.695 173.287 174.990 -0.014 0.000 1.054 87 C CA -1.137 57.817 59.018 -0.107 0.000 1.419 87 C CB 0.950 28.656 27.740 -0.057 0.000 1.889 87 C HN 0.022 8.300 8.230 0.080 0.000 0.447 88 F N 1.889 121.903 119.950 0.108 0.000 2.593 88 F HA 0.536 5.144 4.527 0.136 0.000 0.320 88 F C -2.475 173.425 175.800 0.165 0.000 1.060 88 F CA -3.013 55.066 58.000 0.131 0.000 0.940 88 F CB 2.560 41.629 39.000 0.114 0.000 1.268 88 F HN 0.294 7.965 8.300 -1.047 0.000 0.475 89 V N 0.899 121.094 119.914 0.469 0.000 2.732 89 V HA 0.092 4.400 4.120 0.313 0.000 0.297 89 V C -1.388 174.925 176.094 0.365 0.000 1.060 89 V CA -1.927 60.600 62.300 0.378 0.000 1.038 89 V CB 2.400 34.440 31.823 0.363 0.000 1.003 89 V HN 0.700 9.166 8.190 0.461 0.000 0.481 90 K N 7.666 128.229 120.400 0.272 0.000 2.533 90 K HA 0.403 4.862 4.320 0.232 0.000 0.207 90 K C -1.881 174.796 176.600 0.129 0.000 1.052 90 K CA -3.091 53.331 56.287 0.225 0.000 1.030 90 K CB -0.819 31.831 32.500 0.251 0.000 1.522 90 K HN -0.484 7.898 8.250 0.220 0.000 0.543 91 P HA 0.135 4.583 4.420 0.046 0.000 0.274 91 P C -0.215 177.105 177.300 0.033 0.000 1.246 91 P CA -0.523 62.603 63.100 0.044 0.000 0.795 91 P CB 0.737 32.441 31.700 0.007 0.000 1.006 92 T N -1.013 113.550 114.554 0.015 0.000 3.225 92 T HA 0.006 4.369 4.350 0.022 0.000 0.347 92 T C 0.612 175.310 174.700 -0.004 0.000 1.254 92 T CA -0.600 61.506 62.100 0.011 0.000 0.950 92 T CB 0.558 69.431 68.868 0.009 0.000 1.873 92 T HN -0.084 8.160 8.240 0.007 0.000 0.563 93 S N -2.092 113.603 115.700 -0.008 0.000 2.520 93 S HA 0.204 4.662 4.470 -0.020 0.000 0.219 93 S C 0.428 175.011 174.600 -0.028 0.000 1.028 93 S CA 0.894 59.084 58.200 -0.016 0.000 0.921 93 S CB 0.719 63.914 63.200 -0.008 0.000 0.844 93 S HN -0.014 8.294 8.310 -0.004 0.000 0.495 94 S N 1.587 117.272 115.700 -0.027 0.000 2.605 94 S HA 0.077 4.527 4.470 -0.034 0.000 0.217 94 S C -0.381 174.185 174.600 -0.058 0.000 0.958 94 S CA 0.662 58.842 58.200 -0.033 0.000 0.919 94 S CB 0.456 63.645 63.200 -0.017 0.000 0.780 94 S HN -0.512 7.787 8.310 -0.018 0.000 0.507 95 M N -0.569 118.987 119.600 -0.074 0.000 2.474 95 M HA 0.056 4.458 4.480 -0.130 0.000 0.238 95 M C -1.311 174.871 176.300 -0.196 0.000 1.111 95 M CA 0.608 55.832 55.300 -0.127 0.000 1.025 95 M CB 2.589 35.129 32.600 -0.101 0.000 1.348 95 M HN -0.669 7.514 8.290 -0.058 0.072 0.579 96 T N 0.466 114.830 114.554 -0.317 0.000 3.313 96 T HA 0.178 4.374 4.350 -0.257 0.000 0.333 96 T C -1.601 172.854 174.700 -0.408 0.000 0.904 96 T CA -0.371 61.485 62.100 -0.407 0.000 1.079 96 T CB 1.246 69.738 68.868 -0.627 0.000 1.017 96 T HN 0.414 8.450 8.240 -0.340 0.000 0.471 97 I N 6.020 126.466 120.570 -0.207 0.000 2.710 97 I HA -0.264 3.827 4.170 -0.133 0.000 0.286 97 I C -0.958 175.112 176.117 -0.079 0.000 1.181 97 I CA 0.933 62.158 61.300 -0.125 0.000 1.430 97 I CB 0.955 38.918 38.000 -0.062 0.000 1.367 97 I HN 0.201 8.319 8.210 -0.155 0.000 0.577 98 K N 9.073 129.467 120.400 -0.011 0.000 2.307 98 K HA 0.266 4.638 4.320 0.087 0.000 0.263 98 K C -1.002 175.621 176.600 0.039 0.000 0.973 98 K CA -1.611 54.722 56.287 0.077 0.000 0.846 98 K CB 1.688 34.320 32.500 0.219 0.000 1.100 98 K HN -0.250 7.983 8.250 -0.027 0.000 0.438 99 T N 1.523 116.097 114.554 0.033 0.000 2.907 99 T HA -0.092 4.374 4.350 0.017 -0.106 0.298 99 T C -0.349 174.352 174.700 0.003 0.000 1.017 99 T CA -0.218 61.890 62.100 0.014 0.000 1.118 99 T CB 0.545 69.416 68.868 0.006 0.000 0.948 99 T HN 0.031 8.295 8.240 0.040 0.000 0.531 100 G N 4.846 113.634 108.800 -0.019 0.000 2.664 100 G HA2 0.244 4.185 3.960 -0.031 0.000 0.303 100 G HA3 0.244 4.215 3.960 0.018 0.000 0.303 100 G C -1.580 173.255 174.900 -0.107 0.000 1.243 100 G CA 0.084 45.169 45.100 -0.026 0.000 0.826 100 G HN 0.693 8.837 8.290 -0.030 0.128 0.498 101 K N -1.299 119.073 120.400 -0.047 0.000 2.305 101 K HA -0.139 3.970 4.320 -0.352 0.000 0.199 101 K C -0.030 176.499 176.600 -0.118 0.000 1.047 101 K CA 2.008 58.206 56.287 -0.148 0.000 0.976 101 K CB -0.118 32.365 32.500 -0.028 0.000 0.765 101 K HN 0.391 8.668 8.250 0.045 0.000 0.474 102 H N -2.884 116.191 119.070 0.008 0.000 2.451 102 H HA 0.034 4.707 4.556 0.194 0.000 0.294 102 H C -0.598 174.845 175.328 0.191 0.000 1.028 102 H CA 2.677 58.811 56.048 0.144 0.000 1.349 102 H CB 1.737 31.612 29.762 0.188 0.000 1.444 102 H HN -0.030 8.380 8.280 0.261 0.027 0.538 103 V N -4.204 115.839 119.914 0.214 0.000 2.715 103 V HA 0.160 4.624 4.120 0.268 -0.183 0.310 103 V C -1.006 175.145 176.094 0.094 0.000 1.054 103 V CA -1.616 60.794 62.300 0.182 0.000 0.928 103 V CB 3.248 35.138 31.823 0.112 0.000 1.007 103 V HN -0.675 7.608 8.190 0.155 0.000 0.437 104 D N 4.365 124.857 120.400 0.155 0.000 2.566 104 D HA 0.077 4.724 4.640 0.012 0.000 0.253 104 D C -0.203 176.135 176.300 0.064 0.000 0.992 104 D CA 1.250 55.315 54.000 0.109 0.000 0.940 104 D CB 1.438 42.386 40.800 0.247 0.000 1.095 104 D HN 0.612 9.104 8.370 0.203 0.000 0.480 105 A N -3.699 119.163 122.820 0.069 0.000 1.902 105 A HA 0.025 4.359 4.320 0.023 0.000 0.171 105 A C -0.549 177.051 177.584 0.027 0.000 2.094 105 A CA 1.160 53.217 52.037 0.034 0.000 1.626 105 A CB -0.232 18.783 19.000 0.025 0.000 1.568 105 A HN -0.009 8.197 8.150 0.093 0.000 0.280 106 N N -0.641 118.079 118.700 0.033 0.000 2.515 106 N HA -0.085 4.652 4.740 -0.006 0.000 0.185 106 N C 0.240 175.769 175.510 0.032 0.000 1.109 106 N CA 0.496 53.550 53.050 0.007 0.000 0.903 106 N CB -0.041 38.430 38.487 -0.026 0.000 0.969 106 N HN 0.072 8.482 8.380 0.050 0.000 0.450 107 G N -3.905 104.941 108.800 0.077 0.000 2.137 107 G HA2 -0.279 3.747 3.960 0.111 0.000 0.237 107 G HA3 -0.279 3.756 3.960 0.126 0.000 0.237 107 G C -2.069 172.962 174.900 0.218 0.000 1.002 107 G CA 0.109 45.286 45.100 0.129 0.000 0.702 107 G HN -0.141 8.214 8.290 0.079 -0.017 0.515 108 K N -1.887 118.622 120.400 0.181 0.000 2.248 108 K HA 0.102 4.611 4.320 0.315 0.000 0.281 108 K C -0.383 176.347 176.600 0.216 0.000 1.054 108 K CA -1.714 54.696 56.287 0.204 0.000 0.903 108 K CB 0.245 32.796 32.500 0.085 0.000 1.077 108 K HN -0.498 7.812 8.250 0.138 0.023 0.474 109 I N 5.695 126.387 120.570 0.205 0.000 2.683 109 I HA -0.226 4.293 4.170 0.259 -0.194 0.286 109 I C -0.033 176.096 176.117 0.020 0.000 1.175 109 I CA 1.494 62.873 61.300 0.132 0.000 1.429 109 I CB -0.294 37.698 38.000 -0.014 0.000 1.371 109 I HN -0.355 7.996 8.210 0.235 0.000 0.569 110 Y N 8.035 128.280 120.300 -0.092 0.000 2.488 110 Y HA 0.093 4.601 4.550 -0.069 0.000 0.385 110 Y C -0.246 175.528 175.900 -0.211 0.000 1.371 110 Y CA 0.733 58.762 58.100 -0.119 0.000 1.712 110 Y CB 1.991 40.398 38.460 -0.088 0.000 1.715 110 Y HN 0.301 8.610 8.280 0.250 0.121 0.607 111 L N -6.031 115.256 121.223 0.106 0.000 0.585 111 L HA -0.176 4.245 4.340 0.135 0.000 0.356 111 L C -1.482 175.437 176.870 0.081 0.000 0.995 111 L CA -0.386 54.508 54.840 0.089 0.000 1.223 111 L CB -1.148 40.968 42.059 0.096 0.000 0.010 111 L HN 0.284 8.726 8.230 0.352 0.000 0.091 112 P HA 0.012 4.516 4.420 0.140 0.000 0.215 112 P C -0.206 177.288 177.300 0.324 0.000 1.157 112 P CA 0.962 64.179 63.100 0.194 0.000 0.856 112 P CB 0.635 32.441 31.700 0.178 0.000 0.786 113 Y N -6.377 113.982 120.300 0.099 0.000 2.709 113 Y HA -0.470 4.154 4.550 0.124 0.000 0.481 113 Y C 1.948 177.944 175.900 0.160 0.000 1.059 113 Y CA 2.477 60.648 58.100 0.118 0.000 3.016 113 Y CB -1.854 36.657 38.460 0.086 0.000 1.024 113 Y HN -0.363 8.168 8.280 0.419 0.000 0.589 114 L N -1.074 120.351 121.223 0.336 0.000 2.127 114 L HA -0.288 4.191 4.340 0.232 0.000 0.211 114 L C -0.545 176.476 176.870 0.252 0.000 1.089 114 L CA 2.697 57.683 54.840 0.243 0.000 0.757 114 L CB 0.064 42.230 42.059 0.179 0.000 0.899 114 L HN -0.026 8.401 8.230 0.360 0.018 0.434 115 H N -3.405 115.742 119.070 0.127 0.000 2.537 115 H HA 0.065 4.665 4.556 0.072 0.000 0.295 115 H C -0.353 175.026 175.328 0.085 0.000 1.054 115 H CA -0.659 55.441 56.048 0.086 0.000 1.156 115 H CB 0.610 30.412 29.762 0.067 0.000 1.468 115 H HN -0.730 7.617 8.280 0.326 0.128 0.551 116 E N -0.206 120.112 120.200 0.197 0.000 2.941 116 E HA 0.012 4.396 4.350 0.056 0.000 0.180 116 E C -0.217 176.483 176.600 0.167 0.000 1.130 116 E CA 0.042 56.524 56.400 0.137 0.000 1.243 116 E CB 1.185 30.978 29.700 0.156 0.000 1.582 116 E HN 0.131 8.430 8.360 0.234 0.202 0.499 117 W N 1.035 122.321 121.300 -0.022 0.000 2.327 117 W HA -0.225 4.435 4.660 -0.001 0.000 0.320 117 W C -0.100 176.402 176.519 -0.028 0.000 1.161 117 W CA 1.711 59.045 57.345 -0.018 0.000 1.232 117 W CB 1.572 31.006 29.460 -0.045 0.000 1.203 117 W HN -0.262 8.104 8.180 0.310 0.000 0.453 118 K N -5.217 115.219 120.400 0.060 0.000 3.078 118 K HA -0.475 3.774 4.320 -0.119 0.000 0.261 118 K C -0.548 175.811 176.600 -0.401 0.000 0.947 118 K CA 1.222 57.415 56.287 -0.157 0.000 0.702 118 K CB -2.171 30.276 32.500 -0.087 0.000 1.318 118 K HN 0.034 8.453 8.250 0.282 0.000 0.473 119 H N -0.048 118.601 119.070 -0.701 0.000 2.319 119 H HA -0.196 3.884 4.556 -0.793 0.000 0.297 119 H C -0.245 174.815 175.328 -0.446 0.000 1.097 119 H CA 2.984 58.570 56.048 -0.770 0.000 1.285 119 H CB -1.059 28.100 29.762 -1.005 0.000 1.368 119 H HN 0.308 8.199 8.280 -0.645 0.002 0.495 120 P HA -0.045 4.122 4.420 -0.189 0.140 0.215 120 P C 0.675 178.020 177.300 0.076 0.000 1.157 120 P CA 0.874 63.885 63.100 -0.149 0.000 0.856 120 P CB 0.534 32.117 31.700 -0.195 0.000 0.786 121 Q N -3.603 116.229 119.800 0.052 0.000 1.970 121 Q HA -0.369 3.987 4.340 0.026 0.000 0.173 121 Q C -0.052 176.038 176.000 0.150 0.000 2.933 121 Q CA 1.992 57.848 55.803 0.087 0.000 0.186 121 Q CB -1.669 27.074 28.738 0.008 0.000 0.204 121 Q HN 0.201 8.464 8.270 -0.012 0.000 0.365 122 S N 0.648 116.544 115.700 0.327 0.000 2.563 122 S HA -0.125 4.398 4.470 0.088 0.000 0.269 122 S C -0.997 173.657 174.600 0.090 0.000 1.364 122 S CA 1.056 59.359 58.200 0.172 0.000 1.010 122 S CB 0.500 63.788 63.200 0.147 0.000 0.877 122 S HN 0.225 8.868 8.310 0.655 0.060 0.549 123 D N 1.076 121.498 120.400 0.037 0.000 2.531 123 D HA 0.206 4.868 4.640 0.038 0.000 0.244 123 D C -0.209 176.103 176.300 0.019 0.000 1.090 123 D CA -0.810 53.204 54.000 0.023 0.000 0.989 123 D CB 3.002 43.800 40.800 -0.003 0.000 1.433 123 D HN -0.240 8.136 8.370 0.010 0.000 0.492 124 L N 0.781 122.014 121.223 0.017 0.000 2.064 124 L HA -0.338 4.024 4.340 0.037 0.000 0.216 124 L C 1.175 178.059 176.870 0.024 0.000 1.077 124 L CA 3.539 58.391 54.840 0.021 0.000 0.766 124 L CB -0.204 41.858 42.059 0.006 0.000 0.890 124 L HN 0.608 8.845 8.230 0.012 0.000 0.435 125 L N -2.943 118.275 121.223 -0.007 0.000 2.027 125 L HA -0.280 4.064 4.340 0.008 0.000 0.206 125 L C 2.400 179.280 176.870 0.016 0.000 1.074 125 L CA 3.634 58.460 54.840 -0.023 0.000 0.745 125 L CB -0.869 41.121 42.059 -0.113 0.000 0.898 125 L HN -0.172 8.042 8.230 -0.024 0.001 0.433 126 G N -2.033 106.759 108.800 -0.014 0.000 2.442 126 G HA2 -0.427 3.628 3.960 -0.049 0.000 0.219 126 G HA3 -0.427 3.497 3.960 -0.061 0.000 0.219 126 G C 1.151 176.027 174.900 -0.041 0.000 1.141 126 G CA 1.686 46.761 45.100 -0.042 0.000 0.763 126 G HN -0.415 7.787 8.290 -0.020 0.076 0.554 127 L N 2.136 123.359 121.223 0.000 0.000 1.970 127 L HA -0.381 3.956 4.340 -0.006 0.000 0.212 127 L C 1.823 178.715 176.870 0.037 0.000 1.071 127 L CA 3.424 58.280 54.840 0.027 0.000 0.751 127 L CB 0.183 42.283 42.059 0.068 0.000 0.889 127 L HN 0.303 8.341 8.230 0.016 0.201 0.432 128 I N -3.701 116.903 120.570 0.058 0.000 2.756 128 I HA -0.396 3.754 4.170 -0.033 0.000 0.262 128 I C 2.432 178.568 176.117 0.032 0.000 1.225 128 I CA 3.171 64.496 61.300 0.041 0.000 1.472 128 I CB -0.527 37.553 38.000 0.133 0.000 1.094 128 I HN -0.545 7.713 8.210 0.079 0.000 0.454 129 Q N 0.467 120.305 119.800 0.062 0.000 2.096 129 Q HA -0.248 4.147 4.340 0.092 0.000 0.197 129 Q C 2.425 178.403 176.000 -0.037 0.000 0.964 129 Q CA 3.419 59.246 55.803 0.041 0.000 0.838 129 Q CB 0.186 28.939 28.738 0.026 0.000 0.906 129 Q HN -0.257 7.931 8.270 0.053 0.114 0.444 130 V N 0.723 120.595 119.914 -0.070 0.000 2.295 130 V HA -0.480 3.565 4.120 -0.125 0.000 0.246 130 V C 1.978 178.056 176.094 -0.027 0.000 1.049 130 V CA 3.879 66.121 62.300 -0.096 0.000 1.024 130 V CB -0.425 31.276 31.823 -0.203 0.000 0.648 130 V HN 0.289 8.256 8.190 -0.067 0.183 0.447 131 M N -2.174 117.399 119.600 -0.045 0.000 2.159 131 M HA -0.219 4.198 4.480 -0.104 0.000 0.263 131 M C 2.276 178.379 176.300 -0.327 0.000 1.063 131 M CA 3.798 58.940 55.300 -0.264 0.000 1.110 131 M CB -0.332 31.959 32.600 -0.515 0.000 1.374 131 M HN -0.659 7.616 8.290 -0.025 0.000 0.411 132 I N 0.486 120.949 120.570 -0.180 0.000 2.394 132 I HA -0.453 3.699 4.170 -0.029 0.000 0.251 132 I C 1.645 177.773 176.117 0.018 0.000 1.136 132 I CA 3.519 64.782 61.300 -0.061 0.000 1.425 132 I CB -0.512 37.452 38.000 -0.059 0.000 1.079 132 I HN -0.541 7.484 8.210 -0.141 0.100 0.425 133 V N -1.599 118.309 119.914 -0.009 0.000 2.453 133 V HA -0.366 3.755 4.120 0.001 0.000 0.247 133 V C 2.062 178.162 176.094 0.010 0.000 1.048 133 V CA 3.265 65.561 62.300 -0.005 0.000 1.049 133 V CB -0.870 30.931 31.823 -0.036 0.000 0.672 133 V HN -0.357 7.686 8.190 -0.036 0.126 0.457 134 V N 1.009 120.940 119.914 0.029 0.000 2.446 134 V HA -0.256 3.827 4.120 -0.061 0.000 0.244 134 V C 1.981 178.183 176.094 0.180 0.000 1.039 134 V CA 2.724 65.032 62.300 0.013 0.000 1.045 134 V CB -0.317 31.446 31.823 -0.100 0.000 0.681 134 V HN -0.441 7.658 8.190 0.019 0.102 0.459 135 F N -1.870 118.048 119.950 -0.053 0.000 2.699 135 F HA 0.237 4.838 4.527 -0.021 -0.087 0.298 135 F C 1.620 177.418 175.800 -0.004 0.000 1.154 135 F CA 0.750 58.739 58.000 -0.017 0.000 1.457 135 F CB -0.931 38.074 39.000 0.009 0.000 1.106 135 F HN 0.853 9.229 8.300 0.347 0.132 0.585 136 G N -1.904 106.987 108.800 0.153 0.000 2.608 136 G HA2 -0.073 3.954 3.960 0.113 0.000 0.210 136 G HA3 -0.073 3.980 3.960 0.060 -0.057 0.210 136 G C 0.083 174.962 174.900 -0.034 0.000 1.139 136 G CA 0.568 45.712 45.100 0.072 0.000 0.812 136 G HN -0.600 7.588 8.290 0.134 0.182 0.529 137 D N 0.623 120.998 120.400 -0.042 0.000 2.110 137 D HA -0.046 4.513 4.640 -0.135 0.000 0.202 137 D C 0.434 176.660 176.300 -0.124 0.000 0.975 137 D CA 2.244 56.184 54.000 -0.100 0.000 0.839 137 D CB 0.849 41.603 40.800 -0.076 0.000 0.996 137 D HN -0.646 7.626 8.370 -0.005 0.095 0.464 138 E N -1.617 118.534 120.200 -0.082 0.000 2.221 138 E HA 0.475 4.761 4.350 -0.106 0.000 0.268 138 E C -2.744 173.820 176.600 -0.060 0.000 0.933 138 E CA -3.231 53.118 56.400 -0.084 0.000 0.809 138 E CB 0.857 30.510 29.700 -0.079 0.000 1.190 138 E HN -0.455 7.871 8.360 -0.056 0.000 0.406 139 P HA 0.294 4.729 4.420 0.025 0.000 0.280 139 P C -1.699 175.580 177.300 -0.034 0.000 1.300 139 P CA -1.797 61.315 63.100 0.020 0.000 0.785 139 P CB 0.018 31.765 31.700 0.079 0.000 0.874 140 P HA -0.007 4.179 4.420 -0.391 0.000 0.224 140 P C -0.961 176.198 177.300 -0.235 0.000 1.157 140 P CA 0.538 63.362 63.100 -0.460 0.000 0.799 140 P CB 1.142 32.080 31.700 -1.270 0.000 0.809 141 V N -6.254 113.586 119.914 -0.123 0.000 5.311 141 V HA 0.068 4.248 4.120 -0.150 -0.149 0.681 141 V C -2.425 173.581 176.094 -0.146 0.000 1.990 141 V CA -1.674 60.546 62.300 -0.134 0.000 3.447 141 V CB 0.544 32.285 31.823 -0.137 0.000 0.511 141 V HN -0.767 7.359 8.190 -0.078 0.017 0.580 142 F N 1.385 121.270 119.950 -0.109 0.000 2.623 142 F HA 0.015 4.445 4.527 -0.161 0.000 0.383 142 F C -1.405 174.340 175.800 -0.091 0.000 1.077 142 F CA -0.172 57.755 58.000 -0.122 0.000 1.268 142 F CB -0.296 38.639 39.000 -0.108 0.000 1.053 142 F HN -0.302 8.251 8.300 0.423 0.000 0.571 143 S N 4.349 119.980 115.700 -0.115 0.000 2.655 143 S HA -0.016 4.299 4.470 -0.259 0.000 0.265 143 S C -0.345 174.236 174.600 -0.032 0.000 1.240 143 S CA -0.683 57.437 58.200 -0.134 0.000 0.986 143 S CB 1.268 64.444 63.200 -0.039 0.000 0.985 143 S HN -0.124 8.153 8.310 -0.055 0.000 0.562 144 R N 0.419 120.898 120.500 -0.035 0.000 2.720 144 R HA 0.559 4.950 4.340 0.085 0.000 0.272 144 R C -1.693 174.626 176.300 0.031 0.000 0.991 144 R CA -2.658 53.457 56.100 0.025 0.000 1.010 144 R CB 0.392 30.693 30.300 0.003 0.000 1.141 144 R HN 0.388 8.621 8.270 -0.062 0.000 0.494 145 P HA 0.000 4.445 4.420 0.042 0.000 0.216 145 P CA 0.000 63.122 63.100 0.036 0.000 0.800 145 P CB 0.000 31.722 31.700 0.036 0.000 0.726