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 1whb_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGKCE TKEKGAITAK ELYTMMTDKN ISLIIMDARR MQDYQDSCIL DATA SEQUENCE HSLSVPEEAI SPGVTASWIE AHLPDDSKDT WKKRGNVEYV VLLDWFSSAK DATA SEQUENCE DLQIGTTLRS LKDALFKWES KTVLRNEPLV LEGGYENWLL CYPQYTTNAK DATA SEQUENCE VSGPSSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N 0.243 115.943 115.700 -0.001 0.000 2.748 2 S HA 0.070 4.540 4.470 -0.001 0.000 0.241 2 S C 0.667 175.266 174.600 -0.001 0.000 1.064 2 S CA 0.510 58.709 58.200 -0.001 0.000 0.892 2 S CB 0.667 63.867 63.200 -0.001 0.000 0.810 2 S HN 0.611 8.920 8.310 -0.001 0.000 0.555 3 S N 0.863 116.562 115.700 -0.001 0.000 3.171 3 S HA 0.149 4.618 4.470 -0.001 0.000 0.258 3 S C -0.157 174.443 174.600 -0.002 0.000 1.083 3 S CA 0.697 58.897 58.200 -0.001 0.000 0.801 3 S CB 1.562 64.761 63.200 -0.002 0.000 0.831 3 S HN -0.023 8.286 8.310 -0.001 0.000 0.462 4 G N 3.112 111.911 108.800 -0.002 0.000 2.486 4 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.220 4 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.220 4 G C -1.412 173.487 174.900 -0.002 0.000 1.313 4 G CA -0.643 44.456 45.100 -0.002 0.000 1.187 4 G HN -0.192 8.097 8.290 -0.001 0.000 0.599 5 S N 3.311 119.010 115.700 -0.001 0.000 2.593 5 S HA 0.105 4.574 4.470 -0.001 0.000 0.269 5 S C -0.101 174.498 174.600 -0.002 0.000 1.334 5 S CA -0.295 57.904 58.200 -0.001 0.000 1.015 5 S CB 0.902 64.101 63.200 -0.001 0.000 0.912 5 S HN -0.167 8.142 8.310 -0.001 0.000 0.541 6 S N 0.512 116.211 115.700 -0.002 0.000 2.641 6 S HA 0.025 4.494 4.470 -0.002 0.000 0.261 6 S C 0.436 175.035 174.600 -0.001 0.000 1.257 6 S CA -0.152 58.047 58.200 -0.002 0.000 0.983 6 S CB 0.415 63.614 63.200 -0.002 0.000 0.990 6 S HN 0.197 8.506 8.310 -0.002 0.000 0.572 7 G N -0.078 108.722 108.800 -0.001 0.000 3.400 7 G HA2 0.197 4.157 3.960 -0.001 0.000 0.167 7 G HA3 0.197 4.157 3.960 -0.001 0.000 0.167 7 G C -1.133 173.766 174.900 -0.001 0.000 1.196 7 G CA 0.049 45.149 45.100 -0.001 0.000 1.174 7 G HN 0.211 8.500 8.290 -0.001 0.000 0.681 8 K N -1.122 119.277 120.400 -0.001 0.000 2.770 8 K HA 0.212 4.532 4.320 -0.001 0.000 0.195 8 K C -0.492 176.108 176.600 -0.000 0.000 1.515 8 K CA -0.232 56.055 56.287 -0.001 0.000 1.199 8 K CB 1.859 34.359 32.500 -0.000 0.000 1.681 8 K HN 0.292 8.542 8.250 -0.001 0.000 0.586 9 C N -1.049 118.251 119.300 -0.000 0.000 0.168 9 C HA -0.166 4.293 4.460 -0.000 0.000 0.017 9 C C -0.103 174.887 174.990 0.000 0.000 0.171 9 C CA 0.497 59.515 59.018 -0.000 0.000 0.499 9 C CB 0.537 28.277 27.740 -0.001 0.000 3.212 9 C HN 0.058 8.288 8.230 -0.001 0.000 1.118 10 E N 3.264 123.465 120.200 0.001 0.000 3.100 10 E HA 0.087 4.439 4.350 0.002 0.000 0.191 10 E C -0.454 176.147 176.600 0.003 0.000 1.097 10 E CA 0.449 56.850 56.400 0.002 0.000 1.339 10 E CB 0.485 30.186 29.700 0.001 0.000 1.330 10 E HN 0.180 8.541 8.360 0.001 0.000 0.511 11 T N 4.774 119.329 114.554 0.002 0.000 2.743 11 T HA -0.027 4.325 4.350 0.005 0.000 0.290 11 T C -0.578 174.124 174.700 0.003 0.000 0.908 11 T CA 0.860 62.962 62.100 0.003 0.000 1.092 11 T CB 0.096 68.966 68.868 0.003 0.000 0.882 11 T HN -0.179 8.062 8.240 0.002 0.000 0.531 12 K N 6.743 127.145 120.400 0.004 0.000 3.098 12 K HA 0.169 4.490 4.320 0.002 0.000 0.170 12 K C -1.036 175.566 176.600 0.004 0.000 1.106 12 K CA -0.333 55.956 56.287 0.002 0.000 0.864 12 K CB 0.247 32.748 32.500 0.001 0.000 1.047 12 K HN 0.249 8.502 8.250 0.005 0.000 0.609 13 E N 1.771 121.974 120.200 0.005 0.000 2.360 13 E HA -0.060 4.295 4.350 0.009 0.000 0.269 13 E C -0.670 175.932 176.600 0.003 0.000 1.022 13 E CA 0.284 56.688 56.400 0.007 0.000 0.887 13 E CB 0.715 30.422 29.700 0.010 0.000 0.990 13 E HN -0.080 8.284 8.360 0.005 0.000 0.426 14 K N 4.170 124.571 120.400 0.002 0.000 2.613 14 K HA 0.176 4.492 4.320 -0.006 0.000 0.248 14 K C -0.634 175.963 176.600 -0.006 0.000 0.959 14 K CA -0.351 55.933 56.287 -0.005 0.000 0.855 14 K CB 0.253 32.748 32.500 -0.009 0.000 1.143 14 K HN 0.142 8.395 8.250 0.005 0.000 0.437 15 G N 1.035 109.831 108.800 -0.007 0.000 2.295 15 G HA2 -0.374 3.580 3.960 -0.010 0.000 0.287 15 G HA3 -0.374 3.574 3.960 -0.019 0.000 0.287 15 G C -1.711 173.192 174.900 0.005 0.000 1.055 15 G CA 0.011 45.105 45.100 -0.009 0.000 0.922 15 G HN 0.525 8.811 8.290 -0.007 0.000 0.503 16 A N -2.141 120.687 122.820 0.014 0.000 2.515 16 A HA 0.367 4.699 4.320 0.020 0.000 0.298 16 A C -2.012 175.586 177.584 0.024 0.000 1.059 16 A CA -0.999 51.050 52.037 0.020 0.000 0.698 16 A CB 3.166 22.179 19.000 0.021 0.000 1.289 16 A HN -0.663 7.495 8.150 0.014 0.000 0.404 17 I N 1.148 121.733 120.570 0.025 0.000 2.608 17 I HA 0.434 4.617 4.170 0.021 0.000 0.295 17 I C -1.879 174.261 176.117 0.037 0.000 1.049 17 I CA -1.821 59.494 61.300 0.024 0.000 1.063 17 I CB 4.381 42.391 38.000 0.016 0.000 1.248 17 I HN 0.210 8.435 8.210 0.025 0.000 0.424 18 T N 3.003 117.585 114.554 0.047 0.000 2.934 18 T HA 0.232 4.629 4.350 0.077 0.000 0.283 18 T C 0.641 175.420 174.700 0.130 0.000 1.005 18 T CA -1.928 60.217 62.100 0.075 0.000 1.041 18 T CB 2.563 71.467 68.868 0.059 0.000 1.042 18 T HN -0.003 8.257 8.240 0.035 0.000 0.505 19 A N 1.427 124.368 122.820 0.202 0.000 1.972 19 A HA -0.292 4.325 4.320 0.494 0.000 0.219 19 A C 1.724 179.539 177.584 0.386 0.000 1.169 19 A CA 2.960 55.244 52.037 0.412 0.000 0.635 19 A CB -0.720 18.540 19.000 0.433 0.000 0.810 19 A HN 0.520 8.766 8.150 0.161 0.000 0.446 20 K N -1.763 118.773 120.400 0.227 0.000 2.057 20 K HA -0.295 4.184 4.320 0.265 0.000 0.207 20 K C 2.226 178.927 176.600 0.168 0.000 1.049 20 K CA 2.817 59.221 56.287 0.195 0.000 0.931 20 K CB -0.610 31.948 32.500 0.098 0.000 0.714 20 K HN 0.199 8.527 8.250 0.158 0.017 0.440 21 E N -1.045 119.220 120.200 0.109 0.000 2.152 21 E HA -0.257 4.112 4.350 0.032 0.000 0.192 21 E C 2.554 179.176 176.600 0.038 0.000 0.983 21 E CA 2.598 59.025 56.400 0.045 0.000 0.818 21 E CB -0.177 29.523 29.700 -0.000 0.000 0.758 21 E HN -0.764 7.574 8.360 0.104 0.085 0.467 22 L N -0.139 121.137 121.223 0.087 0.000 2.093 22 L HA -0.329 3.990 4.340 -0.036 0.000 0.208 22 L C 1.355 178.252 176.870 0.046 0.000 1.085 22 L CA 3.096 57.956 54.840 0.033 0.000 0.755 22 L CB 0.034 42.093 42.059 0.001 0.000 0.904 22 L HN -0.457 7.740 8.230 0.140 0.117 0.435 23 Y N -0.655 119.653 120.300 0.014 0.000 2.163 23 Y HA -0.475 3.988 4.550 -0.145 0.000 0.288 23 Y C 1.594 177.454 175.900 -0.067 0.000 1.136 23 Y CA 4.390 62.439 58.100 -0.085 0.000 1.147 23 Y CB 0.001 38.358 38.460 -0.170 0.000 0.987 23 Y HN -0.310 8.148 8.280 0.319 0.014 0.509 24 T N -0.380 114.238 114.554 0.106 0.000 2.803 24 T HA -0.396 3.985 4.350 0.051 0.000 0.269 24 T C 1.263 175.928 174.700 -0.058 0.000 1.052 24 T CA 3.483 65.600 62.100 0.029 0.000 1.136 24 T CB -0.482 68.409 68.868 0.038 0.000 0.864 24 T HN -0.511 7.833 8.240 0.173 0.000 0.467 25 M N -2.235 117.318 119.600 -0.078 0.000 2.466 25 M HA -0.051 4.377 4.480 -0.087 0.000 0.265 25 M C 1.852 178.092 176.300 -0.099 0.000 1.122 25 M CA 2.379 57.622 55.300 -0.094 0.000 1.157 25 M CB 0.854 33.385 32.600 -0.115 0.000 1.352 25 M HN -0.825 7.313 8.290 -0.055 0.119 0.464 26 M N -1.787 117.729 119.600 -0.141 0.000 2.213 26 M HA -0.246 4.179 4.480 -0.092 0.000 0.263 26 M C 1.451 177.668 176.300 -0.139 0.000 1.062 26 M CA 3.427 58.637 55.300 -0.151 0.000 1.105 26 M CB 0.335 32.786 32.600 -0.248 0.000 1.385 26 M HN 0.157 8.163 8.290 -0.144 0.198 0.417 27 T N -1.558 112.871 114.554 -0.208 0.000 3.258 27 T HA 0.070 4.363 4.350 -0.095 0.000 0.263 27 T C -1.437 173.211 174.700 -0.086 0.000 0.983 27 T CA -0.729 61.279 62.100 -0.154 0.000 0.907 27 T CB 0.496 69.218 68.868 -0.244 0.000 1.096 27 T HN -0.596 7.469 8.240 -0.261 0.019 0.556 28 D N 2.841 123.201 120.400 -0.067 0.000 2.381 28 D HA 0.177 4.796 4.640 -0.035 0.000 0.235 28 D C -0.414 175.871 176.300 -0.024 0.000 1.068 28 D CA -0.968 53.008 54.000 -0.040 0.000 0.832 28 D CB 1.754 42.529 40.800 -0.041 0.000 1.101 28 D HN -0.530 7.626 8.370 -0.074 0.170 0.515 29 K N 3.965 124.355 120.400 -0.017 0.000 2.186 29 K HA -0.059 4.253 4.320 -0.012 0.000 0.202 29 K C 1.278 177.875 176.600 -0.004 0.000 1.052 29 K CA 1.208 57.489 56.287 -0.011 0.000 0.965 29 K CB 0.084 32.578 32.500 -0.009 0.000 0.746 29 K HN 0.379 8.619 8.250 -0.017 0.000 0.457 30 N N -1.871 116.828 118.700 -0.001 0.000 2.300 30 N HA -0.076 4.668 4.740 0.006 0.000 0.179 30 N C -0.304 175.216 175.510 0.017 0.000 1.016 30 N CA 1.831 54.885 53.050 0.007 0.000 0.876 30 N CB 0.889 39.380 38.487 0.007 0.000 0.979 30 N HN -0.471 8.057 8.380 -0.005 -0.151 0.432 31 I N -0.407 120.172 120.570 0.015 0.000 2.328 31 I HA 0.064 4.272 4.170 0.063 0.000 0.287 31 I C -0.798 175.339 176.117 0.032 0.000 1.012 31 I CA -0.668 60.654 61.300 0.036 0.000 1.195 31 I CB 0.665 38.675 38.000 0.016 0.000 1.350 31 I HN -0.596 7.899 8.210 0.001 -0.285 0.464 32 S N 7.088 122.818 115.700 0.051 0.000 2.603 32 S HA 0.070 4.549 4.470 0.016 0.000 0.268 32 S C -1.226 173.409 174.600 0.058 0.000 1.317 32 S CA 0.393 58.614 58.200 0.036 0.000 1.012 32 S CB 1.209 64.423 63.200 0.023 0.000 0.926 32 S HN -0.237 8.277 8.310 0.064 -0.166 0.539 33 L N 1.015 122.256 121.223 0.029 0.000 2.666 33 L HA 0.387 5.005 4.340 0.063 -0.240 0.259 33 L C -1.808 175.064 176.870 0.003 0.000 0.919 33 L CA 0.253 55.111 54.840 0.031 0.000 0.927 33 L CB 3.468 45.534 42.059 0.012 0.000 1.423 33 L HN 0.062 8.300 8.230 0.013 0.000 0.426 34 I N 4.544 125.113 120.570 -0.002 0.000 2.530 34 I HA 0.295 4.462 4.170 -0.005 0.000 0.297 34 I C -1.583 174.518 176.117 -0.026 0.000 1.011 34 I CA -1.315 59.978 61.300 -0.012 0.000 1.107 34 I CB 3.382 41.372 38.000 -0.017 0.000 1.285 34 I HN -0.276 7.939 8.210 0.008 0.000 0.436 35 I N 4.396 124.946 120.570 -0.034 0.000 2.474 35 I HA 0.502 4.850 4.170 -0.070 -0.220 0.294 35 I C -0.954 175.143 176.117 -0.033 0.000 1.005 35 I CA -1.409 59.852 61.300 -0.065 0.000 1.113 35 I CB 2.447 40.363 38.000 -0.141 0.000 1.289 35 I HN 0.396 8.597 8.210 -0.016 0.000 0.436 36 M N 4.989 124.571 119.600 -0.031 0.000 2.464 36 M HA 0.481 5.154 4.480 -0.015 -0.202 0.308 36 M C -2.206 174.069 176.300 -0.042 0.000 1.127 36 M CA -1.196 54.099 55.300 -0.009 0.000 0.913 36 M CB 4.548 37.185 32.600 0.063 0.000 1.689 36 M HN 0.075 8.339 8.290 -0.044 0.000 0.445 37 D N -0.689 119.669 120.400 -0.069 0.000 2.472 37 D HA 0.261 4.851 4.640 -0.082 0.000 0.234 37 D C -0.468 175.793 176.300 -0.066 0.000 1.088 37 D CA -1.723 52.227 54.000 -0.084 0.000 0.882 37 D CB -0.294 40.448 40.800 -0.096 0.000 1.037 37 D HN 0.047 8.360 8.370 -0.095 0.000 0.520 38 A N 4.205 127.006 122.820 -0.031 0.000 2.981 38 A HA 0.144 4.612 4.320 -0.007 -0.152 0.280 38 A C -1.271 176.322 177.584 0.015 0.000 1.743 38 A CA -0.020 52.015 52.037 -0.003 0.000 1.430 38 A CB -0.800 18.211 19.000 0.018 0.000 1.085 38 A HN 0.027 8.158 8.150 -0.031 0.000 0.597 39 R N -1.119 119.393 120.500 0.020 0.000 2.906 39 R HA 0.218 4.619 4.340 0.103 0.000 0.258 39 R C -0.963 175.387 176.300 0.083 0.000 1.156 39 R CA -1.805 54.345 56.100 0.083 0.000 0.996 39 R CB 2.708 33.083 30.300 0.125 0.000 1.259 39 R HN -0.359 7.869 8.270 -0.007 0.038 0.462 40 R N -0.276 120.294 120.500 0.117 0.000 2.784 40 R HA -0.179 4.204 4.340 0.072 0.000 0.266 40 R C 1.622 177.983 176.300 0.101 0.000 1.044 40 R CA 1.295 57.451 56.100 0.094 0.000 1.151 40 R CB 0.726 31.079 30.300 0.089 0.000 1.037 40 R HN 0.034 8.549 8.270 0.157 -0.151 0.478 41 M N 2.162 121.813 119.600 0.085 0.000 2.213 41 M HA -0.396 4.152 4.480 0.114 0.000 0.263 41 M C 1.794 178.167 176.300 0.121 0.000 1.062 41 M CA 4.291 59.653 55.300 0.102 0.000 1.105 41 M CB 0.010 32.656 32.600 0.076 0.000 1.385 41 M HN 0.581 8.913 8.290 0.070 0.000 0.417 42 Q N -1.483 118.372 119.800 0.092 0.000 2.172 42 Q HA -0.361 4.018 4.340 0.064 0.000 0.200 42 Q C 1.835 177.892 176.000 0.095 0.000 0.964 42 Q CA 3.435 59.283 55.803 0.075 0.000 0.855 42 Q CB -0.414 28.354 28.738 0.049 0.000 0.918 42 Q HN 0.372 8.668 8.270 0.081 0.023 0.444 43 D N 0.092 120.577 120.400 0.140 0.000 2.097 43 D HA -0.281 4.478 4.640 0.199 0.000 0.195 43 D C 2.003 178.399 176.300 0.160 0.000 0.989 43 D CA 3.368 57.491 54.000 0.205 0.000 0.827 43 D CB -0.507 40.490 40.800 0.329 0.000 0.966 43 D HN -0.771 7.553 8.370 0.138 0.129 0.456 44 Y N -0.503 119.803 120.300 0.010 0.000 2.224 44 Y HA -0.202 4.446 4.550 -0.081 -0.147 0.289 44 Y C 1.215 177.108 175.900 -0.012 0.000 1.146 44 Y CA 2.437 60.520 58.100 -0.028 0.000 1.182 44 Y CB -0.021 38.431 38.460 -0.012 0.000 0.983 44 Y HN -0.831 7.604 8.280 0.259 0.000 0.524 45 Q N -2.960 116.810 119.800 -0.049 0.000 2.046 45 Q HA -0.220 3.972 4.340 -0.247 0.000 0.200 45 Q C 1.215 177.156 176.000 -0.098 0.000 0.975 45 Q CA 2.017 57.745 55.803 -0.124 0.000 0.836 45 Q CB 0.011 28.732 28.738 -0.028 0.000 0.896 45 Q HN -0.658 7.568 8.270 0.083 0.095 0.428 46 D N -0.557 119.827 120.400 -0.026 0.000 2.084 46 D HA -0.191 4.448 4.640 -0.001 0.000 0.196 46 D C 0.302 176.597 176.300 -0.007 0.000 0.985 46 D CA 2.630 56.631 54.000 0.003 0.000 0.826 46 D CB 0.980 41.808 40.800 0.046 0.000 0.978 46 D HN -0.323 8.053 8.370 0.009 0.000 0.456 47 S N -2.946 112.724 115.700 -0.049 0.000 2.548 47 S HA 0.249 4.703 4.470 -0.027 0.000 0.286 47 S C -1.925 172.510 174.600 -0.274 0.000 1.098 47 S CA -0.650 57.457 58.200 -0.155 0.000 0.930 47 S CB 2.106 65.120 63.200 -0.310 0.000 1.070 47 S HN 0.290 8.584 8.310 -0.027 0.000 0.480 48 C N -0.627 118.612 119.300 -0.101 0.000 3.146 48 C HA 0.383 4.885 4.460 0.070 0.000 0.405 48 C C -1.495 173.679 174.990 0.305 0.000 1.012 48 C CA -1.499 57.563 59.018 0.074 0.000 1.217 48 C CB 2.433 30.097 27.740 -0.127 0.000 1.599 48 C HN 0.040 8.313 8.230 0.071 0.000 0.567 49 I N 2.364 123.178 120.570 0.407 0.000 2.634 49 I HA -0.090 4.312 4.170 0.387 0.000 0.284 49 I C 0.050 176.294 176.117 0.212 0.000 1.124 49 I CA 0.189 61.679 61.300 0.318 0.000 1.417 49 I CB 0.304 38.376 38.000 0.120 0.000 1.396 49 I HN 0.477 8.916 8.210 0.382 0.000 0.571 50 L N 7.318 128.637 121.223 0.160 0.000 2.426 50 L HA -0.118 4.269 4.340 0.078 0.000 0.271 50 L C -0.300 176.595 176.870 0.041 0.000 1.169 50 L CA 1.265 56.104 54.840 -0.002 0.000 0.836 50 L CB 0.314 42.192 42.059 -0.302 0.000 1.112 50 L HN -0.406 7.957 8.230 0.222 0.000 0.465 51 H N -3.087 116.062 119.070 0.133 0.000 2.791 51 H HA -0.165 4.443 4.556 0.086 0.000 0.302 51 H C -0.713 174.667 175.328 0.086 0.000 1.198 51 H CA 0.447 56.558 56.048 0.106 0.000 1.145 51 H CB -2.253 27.578 29.762 0.115 0.000 1.385 51 H HN 0.285 8.806 8.280 0.402 0.000 0.409 52 S N -2.214 113.604 115.700 0.197 0.000 2.634 52 S HA 0.109 4.625 4.470 0.078 0.000 0.296 52 S C -1.242 173.422 174.600 0.106 0.000 1.104 52 S CA -1.146 57.120 58.200 0.111 0.000 0.920 52 S CB 3.185 66.425 63.200 0.067 0.000 1.111 52 S HN -0.692 7.736 8.310 0.223 0.016 0.493 53 L N 0.037 121.289 121.223 0.048 0.000 2.387 53 L HA 0.291 4.652 4.340 0.034 0.000 0.266 53 L C -0.748 176.052 176.870 -0.118 0.000 1.059 53 L CA -0.936 53.913 54.840 0.015 0.000 0.801 53 L CB 3.284 45.385 42.059 0.070 0.000 1.223 53 L HN 0.680 8.818 8.230 0.028 0.109 0.456 54 S N 0.548 116.089 115.700 -0.266 0.000 2.548 54 S HA 0.201 4.734 4.470 -0.438 -0.325 0.286 54 S C -2.032 172.382 174.600 -0.309 0.000 1.098 54 S CA -0.857 57.016 58.200 -0.545 0.000 0.930 54 S CB 2.821 65.069 63.200 -1.587 0.000 1.070 54 S HN -0.164 8.041 8.310 -0.174 0.000 0.480 55 V N 1.098 120.868 119.914 -0.240 0.000 2.752 55 V HA 0.553 4.557 4.120 -0.192 0.000 0.302 55 V C -2.804 173.229 176.094 -0.101 0.000 1.133 55 V CA -3.694 58.513 62.300 -0.154 0.000 0.919 55 V CB 3.777 35.555 31.823 -0.075 0.000 1.026 55 V HN -0.243 7.975 8.190 -0.253 -0.180 0.429 56 P HA 0.113 4.622 4.420 -0.002 -0.090 0.270 56 P C -0.830 176.468 177.300 -0.003 0.000 1.221 56 P CA -0.039 63.052 63.100 -0.016 0.000 0.788 56 P CB 0.683 32.391 31.700 0.013 0.000 0.904 57 E N 0.105 120.317 120.200 0.019 0.000 2.251 57 E HA -0.204 4.153 4.350 0.012 0.000 0.194 57 E C 0.579 177.185 176.600 0.011 0.000 0.964 57 E CA 1.935 58.347 56.400 0.020 0.000 0.868 57 E CB 0.373 30.098 29.700 0.041 0.000 0.828 57 E HN 0.335 8.714 8.360 0.031 0.000 0.481 58 E N -1.087 119.128 120.200 0.024 0.000 2.158 58 E HA -0.163 4.195 4.350 0.013 0.000 0.191 58 E C 0.950 177.563 176.600 0.022 0.000 0.982 58 E CA 1.992 58.407 56.400 0.025 0.000 0.823 58 E CB -0.460 29.268 29.700 0.046 0.000 0.766 58 E HN 0.185 8.566 8.360 0.035 0.000 0.468 59 A N -2.464 120.377 122.820 0.034 0.000 1.972 59 A HA -0.106 4.230 4.320 0.027 0.000 0.219 59 A C -0.494 177.083 177.584 -0.012 0.000 1.169 59 A CA 1.261 53.325 52.037 0.045 0.000 0.635 59 A CB -0.000 19.052 19.000 0.087 0.000 0.810 59 A HN 0.127 8.301 8.150 0.040 0.000 0.446 60 I N -2.436 118.089 120.570 -0.075 0.000 2.308 60 I HA -0.090 3.934 4.170 -0.243 0.000 0.293 60 I C -1.164 174.804 176.117 -0.248 0.000 1.078 60 I CA -0.293 60.907 61.300 -0.167 0.000 1.292 60 I CB -0.759 37.199 38.000 -0.070 0.000 1.423 60 I HN -0.397 7.768 8.210 -0.038 0.023 0.493 61 S N 7.635 123.032 115.700 -0.506 0.000 2.593 61 S HA 0.345 4.647 4.470 -0.279 0.000 0.297 61 S C -2.496 171.865 174.600 -0.398 0.000 1.112 61 S CA -2.628 55.288 58.200 -0.475 0.000 1.043 61 S CB 1.772 64.540 63.200 -0.721 0.000 1.054 61 S HN -0.058 7.779 8.310 -0.789 0.000 0.516 62 P HA -0.106 4.255 4.420 -0.097 0.000 0.269 62 P C -0.218 176.962 177.300 -0.199 0.000 1.263 62 P CA 0.210 63.218 63.100 -0.153 0.000 0.813 62 P CB -0.669 30.981 31.700 -0.084 0.000 0.868 63 G N 4.448 113.131 108.800 -0.194 0.000 2.309 63 G HA2 -0.312 3.488 3.960 -0.268 0.000 0.183 63 G HA3 -0.312 3.463 3.960 -0.309 0.000 0.183 63 G C -1.507 173.022 174.900 -0.617 0.000 1.063 63 G CA -0.085 44.801 45.100 -0.356 0.000 0.768 63 G HN 0.122 8.345 8.290 -0.111 0.000 0.490 64 V N -4.165 115.426 119.914 -0.538 0.000 3.234 64 V HA 0.753 4.609 4.120 -0.439 0.000 0.317 64 V C -1.496 174.468 176.094 -0.216 0.000 1.147 64 V CA -3.166 58.846 62.300 -0.481 0.000 1.037 64 V CB 2.471 33.821 31.823 -0.787 0.000 1.148 64 V HN -0.519 7.456 8.190 -0.359 0.000 0.455 65 T N -8.493 106.082 114.554 0.034 0.000 2.841 65 T HA 0.326 4.801 4.350 0.208 0.000 0.276 65 T C 0.753 175.607 174.700 0.256 0.000 1.003 65 T CA -2.890 59.310 62.100 0.166 0.000 0.995 65 T CB 3.140 72.100 68.868 0.153 0.000 1.260 65 T HN -0.503 7.834 8.240 0.161 0.000 0.581 66 A N -0.666 122.308 122.820 0.258 0.000 1.930 66 A HA -0.203 4.378 4.320 0.434 0.000 0.217 66 A C 2.022 179.813 177.584 0.345 0.000 1.175 66 A CA 3.213 55.448 52.037 0.330 0.000 0.627 66 A CB -0.369 18.767 19.000 0.226 0.000 0.815 66 A HN 0.755 9.037 8.150 0.220 0.000 0.443 67 S N -1.513 114.335 115.700 0.246 0.000 2.399 67 S HA -0.309 4.269 4.470 0.179 0.000 0.231 67 S C 1.463 176.180 174.600 0.196 0.000 1.022 67 S CA 3.224 61.536 58.200 0.187 0.000 0.983 67 S CB -0.133 63.138 63.200 0.119 0.000 0.803 67 S HN -0.154 8.284 8.310 0.212 0.000 0.480 68 W N 2.596 123.924 121.300 0.046 0.000 2.380 68 W HA -0.295 4.358 4.660 -0.011 0.000 0.317 68 W C 1.251 177.758 176.519 -0.020 0.000 1.196 68 W CA 3.458 60.800 57.345 -0.005 0.000 1.307 68 W CB -0.200 29.234 29.460 -0.044 0.000 1.157 68 W HN -0.933 7.351 8.180 0.381 0.125 0.483 69 I N -2.094 118.697 120.570 0.368 0.000 2.179 69 I HA -0.618 3.621 4.170 0.115 0.000 0.242 69 I C 2.831 178.823 176.117 -0.209 0.000 1.088 69 I CA 3.926 65.268 61.300 0.071 0.000 1.357 69 I CB -0.187 37.831 38.000 0.030 0.000 1.051 69 I HN -0.784 7.663 8.210 0.396 0.000 0.409 70 E N -0.121 120.015 120.200 -0.106 0.000 2.219 70 E HA -0.369 3.534 4.350 -0.745 0.000 0.198 70 E C 0.838 177.368 176.600 -0.117 0.000 0.998 70 E CA 2.746 59.021 56.400 -0.208 0.000 0.818 70 E CB -0.104 29.719 29.700 0.206 0.000 0.741 70 E HN 0.052 8.526 8.360 0.191 0.000 0.477 71 A N -3.862 118.960 122.820 0.004 0.000 2.014 71 A HA -0.094 4.207 4.320 -0.032 0.000 0.218 71 A C 0.370 177.959 177.584 0.009 0.000 1.163 71 A CA 1.444 53.497 52.037 0.026 0.000 0.652 71 A CB 0.230 19.274 19.000 0.073 0.000 0.808 71 A HN -0.809 7.235 8.150 0.063 0.144 0.449 72 H N -1.335 117.658 119.070 -0.128 0.000 2.645 72 H HA 0.213 4.707 4.556 -0.102 0.000 0.257 72 H C -2.108 173.106 175.328 -0.190 0.000 1.269 72 H CA -0.896 55.084 56.048 -0.112 0.000 1.409 72 H CB -0.626 29.118 29.762 -0.029 0.000 1.434 72 H HN -0.272 7.949 8.280 0.144 0.146 0.505 73 L N 1.738 122.869 121.223 -0.153 0.000 2.582 73 L HA 0.319 4.547 4.340 -0.187 0.000 0.257 73 L C -2.667 174.119 176.870 -0.139 0.000 0.974 73 L CA -3.158 51.555 54.840 -0.212 0.000 0.851 73 L CB 3.740 45.553 42.059 -0.410 0.000 1.424 73 L HN -0.102 8.032 8.230 -0.160 0.000 0.412 74 P HA -0.110 4.293 4.420 -0.029 0.000 0.272 74 P C -0.738 176.541 177.300 -0.034 0.000 1.243 74 P CA -0.131 62.943 63.100 -0.044 0.000 0.803 74 P CB 0.715 32.406 31.700 -0.015 0.000 0.974 75 D N -2.190 118.208 120.400 -0.005 0.000 2.183 75 D HA -0.219 4.414 4.640 -0.013 0.000 0.205 75 D C 0.945 177.257 176.300 0.021 0.000 0.962 75 D CA 2.471 56.471 54.000 0.001 0.000 0.849 75 D CB 0.111 40.914 40.800 0.005 0.000 0.978 75 D HN 0.366 8.742 8.370 0.010 0.000 0.488 76 D N -1.174 119.250 120.400 0.039 0.000 2.249 76 D HA -0.025 4.644 4.640 0.049 0.000 0.205 76 D C 1.349 177.687 176.300 0.062 0.000 0.962 76 D CA 2.373 56.407 54.000 0.056 0.000 0.860 76 D CB 0.056 40.903 40.800 0.077 0.000 0.955 76 D HN 0.173 8.570 8.370 0.045 0.000 0.505 77 S N -0.244 115.483 115.700 0.047 0.000 2.428 77 S HA -0.233 4.281 4.470 0.074 0.000 0.230 77 S C 1.468 176.123 174.600 0.092 0.000 1.014 77 S CA 1.959 60.189 58.200 0.050 0.000 0.957 77 S CB -0.343 62.842 63.200 -0.026 0.000 0.784 77 S HN 0.175 8.504 8.310 0.032 0.000 0.499 78 K N 0.772 121.202 120.400 0.049 0.000 2.211 78 K HA -0.355 4.006 4.320 0.068 0.000 0.204 78 K C 2.056 178.750 176.600 0.155 0.000 1.047 78 K CA 2.939 59.273 56.287 0.078 0.000 0.935 78 K CB -0.238 32.274 32.500 0.019 0.000 0.728 78 K HN -0.657 7.577 8.250 0.018 0.026 0.452 79 D N -0.947 119.520 120.400 0.111 0.000 2.075 79 D HA -0.134 4.559 4.640 0.088 0.000 0.196 79 D C 1.975 178.343 176.300 0.113 0.000 0.985 79 D CA 3.109 57.167 54.000 0.096 0.000 0.834 79 D CB -0.078 40.761 40.800 0.064 0.000 0.987 79 D HN -0.687 7.705 8.370 0.086 0.029 0.452 80 T N 1.716 116.338 114.554 0.114 0.000 2.849 80 T HA -0.368 4.018 4.350 0.059 0.000 0.270 80 T C 1.363 176.140 174.700 0.127 0.000 1.066 80 T CA 4.260 66.419 62.100 0.098 0.000 1.130 80 T CB -0.191 68.732 68.868 0.092 0.000 0.864 80 T HN -0.536 7.768 8.240 0.108 0.000 0.481 81 W N 1.170 122.468 121.300 -0.002 0.000 2.338 81 W HA -0.459 4.199 4.660 -0.003 0.000 0.304 81 W C 1.360 177.880 176.519 0.001 0.000 1.212 81 W CA 3.183 60.528 57.345 -0.001 0.000 1.264 81 W CB -0.078 29.385 29.460 0.004 0.000 1.142 81 W HN 0.130 8.477 8.180 0.331 0.032 0.512 82 K N -2.460 118.004 120.400 0.107 0.000 2.288 82 K HA -0.251 4.033 4.320 -0.060 0.000 0.201 82 K C 2.209 178.768 176.600 -0.069 0.000 1.048 82 K CA 2.732 59.019 56.287 0.000 0.000 0.956 82 K CB -0.131 32.412 32.500 0.071 0.000 0.746 82 K HN -0.611 7.771 8.250 0.221 0.000 0.461 83 K N -1.966 118.406 120.400 -0.046 0.000 2.486 83 K HA -0.112 4.180 4.320 -0.047 0.000 0.194 83 K C 1.270 177.810 176.600 -0.100 0.000 1.033 83 K CA 1.369 57.624 56.287 -0.054 0.000 1.004 83 K CB -0.410 32.078 32.500 -0.020 0.000 0.798 83 K HN -0.631 7.467 8.250 -0.002 0.150 0.495 84 R N -1.915 118.476 120.500 -0.182 0.000 2.117 84 R HA -0.311 3.926 4.340 -0.172 0.000 0.243 84 R C 1.643 177.834 176.300 -0.181 0.000 1.143 84 R CA 2.525 58.487 56.100 -0.229 0.000 0.968 84 R CB -1.190 28.848 30.300 -0.436 0.000 0.863 84 R HN -0.547 7.404 8.270 -0.220 0.187 0.444 85 G N -3.593 105.103 108.800 -0.174 0.000 2.511 85 G HA2 -0.042 3.825 3.960 -0.156 0.000 0.217 85 G HA3 -0.042 3.835 3.960 -0.139 0.000 0.217 85 G C 0.116 174.958 174.900 -0.098 0.000 1.133 85 G CA 0.303 45.318 45.100 -0.141 0.000 0.792 85 G HN -0.475 7.689 8.290 -0.185 0.015 0.539 86 N N -0.506 118.146 118.700 -0.080 0.000 2.250 86 N HA -0.022 4.688 4.740 -0.050 0.000 0.181 86 N C 0.790 176.274 175.510 -0.044 0.000 1.017 86 N CA 1.412 54.430 53.050 -0.053 0.000 0.866 86 N CB 1.076 39.539 38.487 -0.040 0.000 0.985 86 N HN -0.564 7.606 8.380 -0.088 0.158 0.429 87 V N -1.943 117.943 119.914 -0.046 0.000 3.441 87 V HA 0.003 4.116 4.120 -0.012 0.000 0.300 87 V C -0.311 175.767 176.094 -0.025 0.000 1.091 87 V CA -0.686 61.599 62.300 -0.025 0.000 1.099 87 V CB 0.007 31.818 31.823 -0.021 0.000 1.138 87 V HN -0.328 7.825 8.190 -0.061 0.000 0.471 88 E N -0.423 119.784 120.200 0.012 0.000 2.062 88 E HA 0.032 4.349 4.350 -0.055 0.000 0.196 88 E C 0.424 176.991 176.600 -0.054 0.000 0.949 88 E CA 1.972 58.369 56.400 -0.006 0.000 0.889 88 E CB 0.771 30.526 29.700 0.093 0.000 0.928 88 E HN 0.027 8.411 8.360 0.041 0.000 0.476 89 Y N -3.367 116.923 120.300 -0.017 0.000 2.334 89 Y HA 0.048 4.595 4.550 -0.005 0.000 0.325 89 Y C -0.416 175.468 175.900 -0.027 0.000 1.308 89 Y CA 1.417 59.508 58.100 -0.016 0.000 1.389 89 Y CB 1.410 39.860 38.460 -0.017 0.000 1.328 89 Y HN -0.625 7.857 8.280 0.338 0.000 0.532 90 V N -2.916 117.086 119.914 0.146 0.000 3.087 90 V HA 0.363 4.610 4.120 0.038 -0.105 0.306 90 V C -1.289 174.835 176.094 0.050 0.000 1.187 90 V CA -1.092 61.242 62.300 0.056 0.000 0.999 90 V CB 4.043 35.869 31.823 0.006 0.000 1.049 90 V HN 0.148 8.461 8.190 0.204 0.000 0.431 91 V N 0.621 120.539 119.914 0.007 0.000 3.147 91 V HA 0.887 5.238 4.120 0.004 -0.228 0.306 91 V C -1.450 174.624 176.094 -0.032 0.000 1.209 91 V CA -1.605 60.686 62.300 -0.014 0.000 1.023 91 V CB 4.223 36.019 31.823 -0.045 0.000 1.059 91 V HN 0.431 8.617 8.190 -0.007 0.000 0.435 92 L N -0.413 120.789 121.223 -0.035 0.000 2.230 92 L HA 0.867 5.392 4.340 -0.037 -0.207 0.255 92 L C -1.015 175.814 176.870 -0.067 0.000 1.039 92 L CA -1.521 53.298 54.840 -0.036 0.000 0.846 92 L CB 2.834 44.890 42.059 -0.004 0.000 1.419 92 L HN -0.053 8.160 8.230 -0.028 0.000 0.435 93 L N -3.358 117.824 121.223 -0.067 0.000 2.250 93 L HA 0.509 4.794 4.340 -0.092 0.000 0.252 93 L C -2.058 174.763 176.870 -0.082 0.000 1.054 93 L CA -1.279 53.506 54.840 -0.093 0.000 0.856 93 L CB 3.201 45.188 42.059 -0.120 0.000 1.443 93 L HN 0.234 8.434 8.230 -0.050 0.000 0.427 94 D N -6.370 113.953 120.400 -0.128 0.000 2.808 94 D HA 0.135 4.704 4.640 -0.118 0.000 0.294 94 D C -1.325 174.846 176.300 -0.216 0.000 1.278 94 D CA -0.239 53.694 54.000 -0.112 0.000 0.756 94 D CB 0.957 41.764 40.800 0.011 0.000 1.271 94 D HN -0.271 8.089 8.370 -0.152 -0.082 0.425 95 W N -1.330 119.922 121.300 -0.081 0.000 2.644 95 W HA 0.137 4.612 4.660 -0.309 0.000 0.279 95 W C -0.369 175.790 176.519 -0.600 0.000 1.164 95 W CA 0.792 57.943 57.345 -0.325 0.000 1.457 95 W CB 1.982 31.273 29.460 -0.282 0.000 1.087 95 W HN 0.286 8.560 8.180 0.156 0.000 0.573 96 F N -2.964 117.173 119.950 0.312 0.000 2.599 96 F HA 0.162 4.797 4.527 0.180 0.000 0.367 96 F C -1.302 174.577 175.800 0.132 0.000 1.517 96 F CA -0.797 57.320 58.000 0.195 0.000 1.090 96 F CB 0.648 39.750 39.000 0.169 0.000 1.758 96 F HN -0.725 7.755 8.300 0.301 0.000 0.550 97 S N 1.290 117.142 115.700 0.253 0.000 2.609 97 S HA 0.133 4.701 4.470 0.164 0.000 0.250 97 S C -1.388 173.282 174.600 0.117 0.000 1.112 97 S CA -0.294 58.005 58.200 0.166 0.000 1.102 97 S CB 1.072 64.354 63.200 0.138 0.000 1.124 97 S HN -0.264 8.461 8.310 0.214 -0.287 0.460 98 S N 5.791 121.555 115.700 0.105 0.000 2.738 98 S HA 0.220 4.733 4.470 0.072 0.000 0.284 98 S C 1.340 175.974 174.600 0.056 0.000 1.146 98 S CA -0.790 57.456 58.200 0.077 0.000 0.997 98 S CB 1.799 65.046 63.200 0.078 0.000 1.081 98 S HN -0.392 7.986 8.310 0.114 0.000 0.553 99 A N 1.786 124.632 122.820 0.043 0.000 2.024 99 A HA -0.285 4.053 4.320 0.029 0.000 0.220 99 A C 1.889 179.490 177.584 0.028 0.000 1.164 99 A CA 3.316 55.371 52.037 0.030 0.000 0.643 99 A CB -0.520 18.493 19.000 0.022 0.000 0.806 99 A HN 0.812 8.988 8.150 0.043 0.000 0.451 100 K N -3.245 117.175 120.400 0.033 0.000 2.243 100 K HA -0.121 4.212 4.320 0.021 0.000 0.201 100 K C 0.275 176.895 176.600 0.033 0.000 1.051 100 K CA 1.627 57.932 56.287 0.029 0.000 0.970 100 K CB -0.471 32.046 32.500 0.028 0.000 0.755 100 K HN 0.182 8.419 8.250 0.039 0.036 0.465 101 D N -0.818 119.609 120.400 0.045 0.000 2.395 101 D HA 0.118 4.782 4.640 0.041 0.000 0.226 101 D C -1.361 174.968 176.300 0.048 0.000 1.146 101 D CA -0.074 53.955 54.000 0.049 0.000 0.830 101 D CB 0.008 40.849 40.800 0.069 0.000 0.958 101 D HN -0.407 7.847 8.370 0.051 0.147 0.501 102 L N -1.119 120.128 121.223 0.039 0.000 2.350 102 L HA -0.105 4.260 4.340 0.042 0.000 0.275 102 L C -0.034 176.854 176.870 0.029 0.000 1.099 102 L CA 0.296 55.158 54.840 0.036 0.000 0.808 102 L CB 0.412 42.489 42.059 0.029 0.000 1.149 102 L HN -0.827 7.326 8.230 0.035 0.098 0.442 103 Q N 1.059 120.877 119.800 0.030 0.000 2.615 103 Q HA 0.293 4.646 4.340 0.022 0.000 0.298 103 Q C -1.062 174.953 176.000 0.025 0.000 1.023 103 Q CA -2.050 53.768 55.803 0.025 0.000 0.768 103 Q CB 4.432 33.185 28.738 0.025 0.000 1.500 103 Q HN 0.093 8.382 8.270 0.033 0.000 0.441 104 I N -2.958 117.626 120.570 0.023 0.000 2.455 104 I HA -0.125 4.064 4.170 0.031 0.000 0.303 104 I C -0.196 175.931 176.117 0.017 0.000 1.180 104 I CA 1.041 62.356 61.300 0.025 0.000 1.469 104 I CB -1.787 36.229 38.000 0.026 0.000 1.480 104 I HN 0.314 8.536 8.210 0.021 0.000 0.669 105 G N 7.273 116.081 108.800 0.014 0.000 3.468 105 G HA2 -0.114 3.839 3.960 -0.013 0.000 0.219 105 G HA3 -0.114 3.848 3.960 0.003 0.000 0.219 105 G C -0.658 174.244 174.900 0.003 0.000 0.968 105 G CA 0.102 45.203 45.100 0.001 0.000 0.851 105 G HN 0.095 8.378 8.290 0.019 0.018 0.524 106 T N 0.629 115.194 114.554 0.018 0.000 2.932 106 T HA -0.005 4.362 4.350 0.029 0.000 0.312 106 T C 1.542 176.253 174.700 0.019 0.000 1.071 106 T CA 0.068 62.184 62.100 0.026 0.000 1.128 106 T CB 1.147 70.038 68.868 0.038 0.000 0.984 106 T HN -0.627 7.626 8.240 0.022 0.000 0.549 107 T N 3.753 118.321 114.554 0.022 0.000 2.720 107 T HA -0.297 4.050 4.350 -0.005 0.000 0.268 107 T C 1.895 176.611 174.700 0.026 0.000 1.037 107 T CA 4.225 66.334 62.100 0.015 0.000 1.144 107 T CB 0.002 68.884 68.868 0.023 0.000 0.864 107 T HN 0.594 8.854 8.240 0.033 0.000 0.444 108 L N 0.000 121.245 121.223 0.035 0.000 2.046 108 L HA -0.423 3.940 4.340 0.039 0.000 0.208 108 L C 1.891 178.784 176.870 0.039 0.000 1.077 108 L CA 4.197 59.059 54.840 0.038 0.000 0.747 108 L CB -0.676 41.406 42.059 0.038 0.000 0.896 108 L HN -0.104 8.150 8.230 0.039 0.000 0.432 109 R N -1.345 119.177 120.500 0.037 0.000 2.070 109 R HA -0.331 4.030 4.340 0.035 0.000 0.233 109 R C 2.376 178.708 176.300 0.054 0.000 1.137 109 R CA 3.180 59.303 56.100 0.039 0.000 0.945 109 R CB -0.788 29.533 30.300 0.035 0.000 0.845 109 R HN -0.119 8.171 8.270 0.035 0.000 0.430 110 S N -1.061 114.664 115.700 0.042 0.000 2.399 110 S HA -0.217 4.626 4.470 0.084 -0.322 0.231 110 S C 2.455 177.097 174.600 0.070 0.000 1.022 110 S CA 3.281 61.506 58.200 0.043 0.000 0.983 110 S CB -0.344 62.835 63.200 -0.036 0.000 0.803 110 S HN 0.106 8.431 8.310 0.026 0.000 0.480 111 L N 1.022 122.283 121.223 0.064 0.000 2.209 111 L HA -0.137 4.275 4.340 0.120 0.000 0.207 111 L C 0.289 177.223 176.870 0.107 0.000 1.094 111 L CA 1.599 56.499 54.840 0.099 0.000 0.790 111 L CB -0.126 41.989 42.059 0.094 0.000 0.932 111 L HN -0.165 7.986 8.230 0.047 0.107 0.447 112 K N -3.029 117.419 120.400 0.079 0.000 2.217 112 K HA -0.196 4.161 4.320 0.061 0.000 0.202 112 K C 1.365 178.005 176.600 0.068 0.000 1.051 112 K CA 2.687 59.011 56.287 0.061 0.000 0.952 112 K CB 0.418 32.939 32.500 0.034 0.000 0.736 112 K HN 0.156 8.242 8.250 0.067 0.204 0.453 113 D N -3.445 117.009 120.400 0.090 0.000 2.327 113 D HA -0.031 4.601 4.640 -0.015 0.000 0.205 113 D C 0.797 177.218 176.300 0.200 0.000 0.989 113 D CA 1.677 55.716 54.000 0.065 0.000 0.873 113 D CB 0.047 40.888 40.800 0.068 0.000 0.955 113 D HN -0.098 8.312 8.370 0.105 0.023 0.515 114 A N -2.309 120.693 122.820 0.304 0.000 2.302 114 A HA 0.153 4.854 4.320 0.635 0.000 0.219 114 A C -1.164 176.565 177.584 0.242 0.000 1.243 114 A CA 0.724 52.988 52.037 0.377 0.000 0.856 114 A CB -0.489 18.660 19.000 0.248 0.000 0.893 114 A HN -0.502 7.680 8.150 0.221 0.101 0.491 115 L N -5.791 115.531 121.223 0.165 0.000 2.717 115 L HA -0.005 4.361 4.340 0.043 0.000 0.239 115 L C -0.518 176.386 176.870 0.058 0.000 1.086 115 L CA 0.895 55.780 54.840 0.076 0.000 0.897 115 L CB 1.351 43.433 42.059 0.039 0.000 1.214 115 L HN -0.626 7.606 8.230 0.163 0.095 0.508 116 F N -4.112 115.816 119.950 -0.037 0.000 2.334 116 F HA 0.027 4.516 4.527 -0.064 0.000 0.269 116 F C 0.968 176.696 175.800 -0.119 0.000 0.879 116 F CA 0.910 58.864 58.000 -0.076 0.000 1.102 116 F CB 2.580 41.523 39.000 -0.095 0.000 1.032 116 F HN -0.645 7.767 8.300 0.186 0.000 0.782 117 K N 0.637 121.087 120.400 0.084 0.000 2.063 117 K HA -0.304 3.926 4.320 -0.150 0.000 0.208 117 K C 1.640 178.006 176.600 -0.390 0.000 1.048 117 K CA 3.067 59.188 56.287 -0.275 0.000 0.928 117 K CB 0.080 32.221 32.500 -0.598 0.000 0.713 117 K HN 0.034 8.334 8.250 0.082 0.000 0.442 118 W N -0.990 120.352 121.300 0.069 0.000 2.564 118 W HA 0.130 4.815 4.660 0.041 0.000 0.414 118 W C -1.696 174.836 176.519 0.022 0.000 0.700 118 W CA -1.572 55.799 57.345 0.043 0.000 2.430 118 W CB -0.626 28.859 29.460 0.042 0.000 1.529 118 W HN -0.397 7.783 8.180 0.010 0.006 0.795 119 E N -1.053 119.224 120.200 0.128 0.000 2.248 119 E HA 0.230 4.610 4.350 0.050 0.000 0.272 119 E C -0.685 175.934 176.600 0.031 0.000 1.008 119 E CA -0.574 55.838 56.400 0.021 0.000 0.856 119 E CB 2.011 31.611 29.700 -0.167 0.000 1.120 119 E HN -0.831 7.491 8.360 0.067 0.078 0.397 120 S N 2.602 118.310 115.700 0.013 0.000 3.171 120 S HA 0.102 4.585 4.470 0.022 0.000 0.258 120 S C 0.454 175.046 174.600 -0.014 0.000 1.083 120 S CA 1.239 59.449 58.200 0.018 0.000 0.801 120 S CB 0.812 64.041 63.200 0.049 0.000 0.831 120 S HN 0.415 8.724 8.310 -0.001 0.000 0.462 121 K N 0.760 121.146 120.400 -0.023 0.000 2.323 121 K HA 0.209 4.510 4.320 -0.032 0.000 0.232 121 K C 0.188 176.743 176.600 -0.074 0.000 1.068 121 K CA 0.292 56.557 56.287 -0.036 0.000 0.892 121 K CB 0.310 32.800 32.500 -0.016 0.000 1.207 121 K HN 0.239 8.482 8.250 -0.012 0.000 0.456 122 T N 2.629 117.132 114.554 -0.085 0.000 2.926 122 T HA -0.099 4.182 4.350 -0.115 0.000 0.307 122 T C -1.590 172.987 174.700 -0.205 0.000 1.059 122 T CA 0.993 63.015 62.100 -0.129 0.000 1.122 122 T CB 0.702 69.491 68.868 -0.132 0.000 0.972 122 T HN 0.052 8.256 8.240 -0.060 0.000 0.545 123 V N 2.761 122.531 119.914 -0.239 0.000 2.851 123 V HA 0.202 4.000 4.120 -0.537 0.000 0.307 123 V C -0.824 175.079 176.094 -0.318 0.000 1.129 123 V CA -1.159 60.910 62.300 -0.385 0.000 0.932 123 V CB 2.543 34.150 31.823 -0.360 0.000 1.024 123 V HN 0.080 8.157 8.190 -0.187 0.000 0.426 124 L N 2.916 123.904 121.223 -0.391 0.000 2.472 124 L HA 0.242 4.502 4.340 -0.133 0.000 0.256 124 L C 0.825 177.699 176.870 0.006 0.000 1.111 124 L CA -0.813 53.944 54.840 -0.137 0.000 0.800 124 L CB 0.769 42.813 42.059 -0.024 0.000 1.286 124 L HN 0.023 7.824 8.230 -0.716 0.000 0.479 125 R N -1.155 119.340 120.500 -0.009 0.000 2.140 125 R HA -0.013 4.334 4.340 0.012 0.000 0.213 125 R C 0.454 176.739 176.300 -0.025 0.000 1.059 125 R CA 1.142 57.222 56.100 -0.033 0.000 1.000 125 R CB 0.667 30.878 30.300 -0.148 0.000 0.910 125 R HN 0.649 8.878 8.270 -0.069 0.000 0.455 126 N N -0.932 117.721 118.700 -0.079 0.000 3.091 126 N HA 0.124 4.756 4.740 -0.179 0.000 0.329 126 N C -2.324 173.120 175.510 -0.110 0.000 1.430 126 N CA -1.184 51.766 53.050 -0.167 0.000 0.755 126 N CB 2.044 40.324 38.487 -0.345 0.000 1.626 126 N HN -0.271 8.056 8.380 -0.089 0.000 0.614 127 E N 0.731 120.801 120.200 -0.216 0.000 2.216 127 E HA 0.191 4.428 4.350 -0.188 0.000 0.279 127 E C -1.810 174.759 176.600 -0.052 0.000 0.997 127 E CA -2.694 53.585 56.400 -0.202 0.000 0.817 127 E CB 0.721 30.244 29.700 -0.296 0.000 1.096 127 E HN 0.120 8.357 8.360 -0.206 0.000 0.393 128 P HA -0.162 4.276 4.420 0.029 0.000 0.262 128 P C -1.110 176.197 177.300 0.011 0.000 1.182 128 P CA 0.393 63.505 63.100 0.020 0.000 0.761 128 P CB 0.082 31.801 31.700 0.031 0.000 0.795 129 L N 2.929 124.167 121.223 0.025 0.000 2.330 129 L HA 0.243 4.590 4.340 0.012 0.000 0.271 129 L C -0.815 176.063 176.870 0.014 0.000 1.013 129 L CA -1.343 53.510 54.840 0.022 0.000 0.816 129 L CB 3.208 45.290 42.059 0.038 0.000 1.287 129 L HN -0.311 7.941 8.230 0.037 0.000 0.435 130 V N 0.108 120.030 119.914 0.014 0.000 2.427 130 V HA 0.274 4.394 4.120 0.000 0.000 0.286 130 V C -1.687 174.414 176.094 0.011 0.000 1.034 130 V CA -2.721 59.585 62.300 0.010 0.000 0.893 130 V CB 2.667 34.502 31.823 0.019 0.000 0.982 130 V HN 0.168 8.367 8.190 0.016 0.000 0.452 131 L N 8.228 129.448 121.223 -0.005 0.000 2.483 131 L HA 0.035 4.583 4.340 0.015 -0.199 0.275 131 L C -0.277 176.616 176.870 0.039 0.000 1.220 131 L CA 0.341 55.185 54.840 0.007 0.000 0.833 131 L CB 1.041 43.081 42.059 -0.032 0.000 1.102 131 L HN -0.256 7.960 8.230 -0.023 0.000 0.490 132 E N 3.117 123.355 120.200 0.062 0.000 2.081 132 E HA -0.170 4.218 4.350 0.064 0.000 0.270 132 E C 0.188 176.842 176.600 0.088 0.000 1.180 132 E CA 1.190 57.633 56.400 0.071 0.000 0.926 132 E CB -0.544 29.198 29.700 0.069 0.000 1.035 132 E HN -0.286 8.117 8.360 0.071 0.000 0.418 133 G N 4.111 112.968 108.800 0.095 0.000 2.358 133 G HA2 -0.321 3.736 3.960 0.162 0.000 0.224 133 G HA3 -0.321 3.715 3.960 0.127 0.000 0.224 133 G C -1.566 173.381 174.900 0.079 0.000 1.073 133 G CA 0.196 45.368 45.100 0.121 0.000 0.635 133 G HN -0.007 8.336 8.290 0.088 0.000 0.509 134 G N 0.594 109.422 108.800 0.047 0.000 2.475 134 G HA2 -0.360 3.578 3.960 -0.035 0.000 0.223 134 G HA3 -0.360 3.831 3.960 -0.052 -0.263 0.223 134 G C -0.524 174.364 174.900 -0.019 0.000 1.201 134 G CA -0.200 44.889 45.100 -0.019 0.000 0.962 134 G HN -0.969 7.264 8.290 0.066 0.096 0.586 135 Y N 3.568 123.694 120.300 -0.290 0.000 2.314 135 Y HA -0.271 4.236 4.550 -0.072 0.000 0.293 135 Y C 1.251 177.041 175.900 -0.184 0.000 1.129 135 Y CA 3.500 61.419 58.100 -0.301 0.000 1.201 135 Y CB 0.497 38.536 38.460 -0.701 0.000 0.999 135 Y HN 0.462 8.515 8.280 -0.197 0.109 0.541 136 E N -0.707 119.457 120.200 -0.060 0.000 2.118 136 E HA -0.448 4.081 4.350 0.298 0.000 0.195 136 E C 1.674 178.340 176.600 0.109 0.000 0.992 136 E CA 3.012 59.488 56.400 0.125 0.000 0.804 136 E CB -0.611 29.111 29.700 0.037 0.000 0.741 136 E HN -0.611 7.641 8.360 -0.181 0.000 0.458 137 N N -1.589 117.163 118.700 0.087 0.000 2.395 137 N HA -0.167 4.619 4.740 0.076 0.000 0.175 137 N C 1.483 177.027 175.510 0.055 0.000 1.029 137 N CA 1.909 55.009 53.050 0.083 0.000 0.897 137 N CB 0.205 38.753 38.487 0.102 0.000 0.991 137 N HN -0.206 8.203 8.380 0.070 0.013 0.441 138 W N 1.431 122.637 121.300 -0.157 0.000 2.350 138 W HA -0.299 4.298 4.660 -0.104 0.000 0.289 138 W C 1.641 178.043 176.519 -0.196 0.000 1.215 138 W CA 3.539 60.768 57.345 -0.193 0.000 1.236 138 W CB 0.275 29.541 29.460 -0.323 0.000 1.130 138 W HN -0.164 8.023 8.180 0.161 0.090 0.541 139 L N -4.340 116.773 121.223 -0.184 0.000 2.093 139 L HA -0.331 3.859 4.340 -0.249 0.000 0.208 139 L C 1.446 178.210 176.870 -0.176 0.000 1.085 139 L CA 2.309 57.037 54.840 -0.186 0.000 0.755 139 L CB -0.292 41.745 42.059 -0.036 0.000 0.904 139 L HN -0.665 7.486 8.230 -0.102 0.018 0.435 140 L N -3.570 117.573 121.223 -0.134 0.000 2.156 140 L HA -0.238 4.036 4.340 -0.111 0.000 0.208 140 L C 1.235 177.945 176.870 -0.268 0.000 1.095 140 L CA 2.194 56.951 54.840 -0.139 0.000 0.770 140 L CB -0.035 41.985 42.059 -0.065 0.000 0.914 140 L HN -0.916 7.172 8.230 -0.085 0.092 0.439 141 C N -1.187 117.884 119.300 -0.381 0.000 2.522 141 C HA -0.219 3.885 4.460 -0.594 0.000 0.280 141 C C -0.272 174.069 174.990 -1.082 0.000 1.303 141 C CA 2.152 60.769 59.018 -0.668 0.000 1.709 141 C CB 1.790 29.189 27.740 -0.569 0.000 2.071 141 C HN -0.278 7.654 8.230 -0.313 0.110 0.492 142 Y N -2.253 117.630 120.300 -0.694 0.000 2.520 142 Y HA 0.293 4.590 4.550 -0.422 0.000 0.339 142 Y C -2.176 173.409 175.900 -0.525 0.000 1.113 142 Y CA -2.779 54.922 58.100 -0.664 0.000 1.255 142 Y CB 0.404 38.290 38.460 -0.956 0.000 1.099 142 Y HN 0.320 8.015 8.280 -0.773 0.121 0.628 143 P HA -0.008 4.346 4.420 -0.111 0.000 0.233 143 P C -0.143 177.156 177.300 -0.002 0.000 1.167 143 P CA 0.868 63.913 63.100 -0.091 0.000 0.770 143 P CB 0.517 32.179 31.700 -0.063 0.000 0.837 144 Q N -5.863 113.955 119.800 0.030 0.000 2.217 144 Q HA 0.001 4.357 4.340 0.027 0.000 0.226 144 Q C -0.977 175.067 176.000 0.072 0.000 0.875 144 Q CA 0.402 56.233 55.803 0.046 0.000 0.974 144 Q CB -1.422 27.338 28.738 0.037 0.000 1.079 144 Q HN 0.071 8.297 8.270 0.029 0.061 0.463 145 Y N -0.082 120.239 120.300 0.034 0.000 2.712 145 Y HA 0.242 4.837 4.550 0.076 0.000 0.250 145 Y C -1.969 174.061 175.900 0.216 0.000 1.101 145 Y CA -0.878 57.299 58.100 0.129 0.000 1.118 145 Y CB 1.916 40.513 38.460 0.228 0.000 1.203 145 Y HN -0.517 7.761 8.280 0.166 0.102 0.587 146 T N -5.025 109.675 114.554 0.242 0.000 2.900 146 T HA 0.474 4.999 4.350 0.293 0.000 0.303 146 T C -0.269 174.525 174.700 0.156 0.000 1.142 146 T CA -1.956 60.300 62.100 0.260 0.000 1.007 146 T CB 3.229 72.293 68.868 0.326 0.000 1.156 146 T HN -0.703 7.625 8.240 0.147 0.000 0.490 147 T N -2.103 112.541 114.554 0.149 0.000 2.904 147 T HA -0.239 4.141 4.350 0.051 0.000 0.267 147 T C 0.873 175.627 174.700 0.090 0.000 1.059 147 T CA 2.509 64.658 62.100 0.082 0.000 1.137 147 T CB 0.398 69.293 68.868 0.044 0.000 0.879 147 T HN 0.319 8.674 8.240 0.191 0.000 0.467 148 N N 1.413 120.202 118.700 0.148 0.000 2.491 148 N HA 0.125 4.926 4.740 0.102 0.000 0.274 148 N C -1.500 174.139 175.510 0.215 0.000 1.023 148 N CA -0.077 53.058 53.050 0.143 0.000 0.902 148 N CB 1.837 40.389 38.487 0.108 0.000 1.267 148 N HN -0.674 7.818 8.380 0.213 0.016 0.503 149 A N 4.265 127.179 122.820 0.157 0.000 2.014 149 A HA 0.131 4.573 4.320 0.204 0.000 0.210 149 A C 0.047 177.719 177.584 0.148 0.000 1.188 149 A CA 1.140 53.271 52.037 0.156 0.000 0.731 149 A CB 0.974 20.030 19.000 0.093 0.000 0.858 149 A HN 0.381 8.600 8.150 0.115 0.000 0.464 150 K N -0.954 119.515 120.400 0.116 0.000 2.715 150 K HA -0.009 4.365 4.320 0.091 0.000 0.248 150 K C -0.957 175.713 176.600 0.116 0.000 1.276 150 K CA -0.375 55.970 56.287 0.097 0.000 1.209 150 K CB -2.492 30.047 32.500 0.066 0.000 1.509 150 K HN -0.163 8.148 8.250 0.102 0.000 0.261 151 V N -2.490 117.524 119.914 0.167 0.000 2.482 151 V HA 0.332 4.526 4.120 0.124 0.000 0.295 151 V C -1.170 175.032 176.094 0.181 0.000 1.026 151 V CA -1.131 61.282 62.300 0.188 0.000 0.856 151 V CB 1.385 33.391 31.823 0.306 0.000 1.001 151 V HN -0.054 8.180 8.190 0.187 0.068 0.424 152 S N 5.916 121.668 115.700 0.087 0.000 2.462 152 S HA 0.208 4.743 4.470 0.109 0.000 0.294 152 S C 0.076 174.648 174.600 -0.046 0.000 1.144 152 S CA -0.210 58.025 58.200 0.057 0.000 1.088 152 S CB 0.786 64.011 63.200 0.042 0.000 1.009 152 S HN 0.205 8.549 8.310 0.057 0.000 0.484 153 G N 5.204 113.975 108.800 -0.047 0.000 4.782 153 G HA2 0.332 4.118 3.960 -0.290 0.000 0.327 153 G HA3 0.332 4.111 3.960 -0.469 -0.100 0.327 153 G C -2.388 172.548 174.900 0.059 0.000 1.466 153 G CA -1.467 43.511 45.100 -0.204 0.000 1.017 153 G HN 0.136 8.468 8.290 0.071 0.000 0.543 154 P HA -0.002 4.481 4.420 0.106 0.000 0.273 154 P C -0.898 176.460 177.300 0.098 0.000 1.252 154 P CA -0.608 62.540 63.100 0.080 0.000 0.809 154 P CB 1.040 32.755 31.700 0.024 0.000 1.017 155 S N -0.996 114.717 115.700 0.021 0.000 2.686 155 S HA 0.016 4.464 4.470 -0.037 0.000 0.270 155 S C 0.767 175.355 174.600 -0.019 0.000 1.194 155 S CA -0.148 58.028 58.200 -0.040 0.000 0.990 155 S CB 0.620 63.751 63.200 -0.116 0.000 1.029 155 S HN -0.156 8.158 8.310 0.006 0.000 0.560 156 S N -0.812 114.871 115.700 -0.029 0.000 2.402 156 S HA -0.052 4.412 4.470 -0.009 0.000 0.229 156 S C -0.033 174.556 174.600 -0.019 0.000 1.021 156 S CA 1.197 59.387 58.200 -0.016 0.000 0.974 156 S CB 0.109 63.301 63.200 -0.013 0.000 0.800 156 S HN 0.092 8.371 8.310 -0.052 0.000 0.484 157 G N 0.000 108.784 108.800 -0.027 0.000 5.446 157 G HA2 0.000 nan 3.960 nan 0.000 0.244 157 G HA3 0.000 3.947 3.960 -0.021 0.000 0.244 157 G CA 0.000 45.087 45.100 -0.022 0.000 0.502 157 G HN 0.000 8.247 8.290 -0.039 0.020 0.925