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 2dun_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSTR FPGVAIYLVE PRMGRSRRAF LTGLARSKGF RVLDACSSEA DATA SEQUENCE THVVMEETSA EEAVSWQERR MAAAPPGCTP PALLDISWLT ESLGAGQPVP DATA SEQUENCE VECRHRLEVA GPRKGPLSPA WMPAYACSGP SSG 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 3.948 3.960 -0.020 0.000 0.244 1 G C 0.000 174.888 174.900 -0.020 0.000 0.946 1 G CA 0.000 45.086 45.100 -0.023 0.000 0.502 2 S N 1.292 116.981 115.700 -0.019 0.000 2.412 2 S HA 0.192 4.652 4.470 -0.016 0.000 0.223 2 S C 1.015 175.605 174.600 -0.018 0.000 1.048 2 S CA 0.719 58.909 58.200 -0.017 0.000 0.954 2 S CB 0.717 63.909 63.200 -0.014 0.000 0.840 2 S HN -0.124 8.175 8.310 -0.019 0.000 0.503 3 S N 1.533 117.222 115.700 -0.019 0.000 2.617 3 S HA 0.023 4.482 4.470 -0.018 0.000 0.259 3 S C -0.152 174.434 174.600 -0.023 0.000 1.301 3 S CA 0.206 58.394 58.200 -0.020 0.000 0.984 3 S CB 1.046 64.234 63.200 -0.020 0.000 0.954 3 S HN -0.464 7.834 8.310 -0.020 0.000 0.572 4 G N 0.394 109.180 108.800 -0.023 0.000 4.566 4 G HA2 0.110 4.053 3.960 -0.029 0.000 0.276 4 G HA3 0.110 4.056 3.960 -0.024 0.000 0.276 4 G C -1.213 173.672 174.900 -0.026 0.000 1.248 4 G CA -0.127 44.958 45.100 -0.026 0.000 0.858 4 G HN 0.003 8.281 8.290 -0.021 0.000 0.549 5 S N 0.333 116.016 115.700 -0.028 0.000 2.621 5 S HA 0.432 4.887 4.470 -0.024 0.000 0.302 5 S C -1.140 173.439 174.600 -0.035 0.000 1.093 5 S CA -0.501 57.682 58.200 -0.028 0.000 1.017 5 S CB 1.212 64.397 63.200 -0.025 0.000 1.077 5 S HN -0.351 7.941 8.310 -0.030 0.000 0.517 6 S N 1.407 117.088 115.700 -0.032 0.000 2.533 6 S HA 0.123 4.564 4.470 -0.049 0.000 0.271 6 S C -0.613 173.968 174.600 -0.031 0.000 1.143 6 S CA 0.237 58.414 58.200 -0.039 0.000 0.891 6 S CB 0.264 63.440 63.200 -0.040 0.000 1.105 6 S HN -0.015 8.279 8.310 -0.026 0.000 0.468 7 G N 2.322 111.100 108.800 -0.036 0.000 2.625 7 G HA2 0.032 3.981 3.960 -0.019 0.000 0.215 7 G HA3 0.032 3.977 3.960 -0.024 0.000 0.215 7 G C -0.807 174.077 174.900 -0.027 0.000 1.465 7 G CA 0.639 45.724 45.100 -0.026 0.000 0.567 7 G HN 0.049 8.310 8.290 -0.048 0.000 1.088 8 S N 1.744 117.420 115.700 -0.040 0.000 2.640 8 S HA 0.211 4.666 4.470 -0.025 0.000 0.320 8 S C -0.770 173.784 174.600 -0.077 0.000 1.097 8 S CA -0.708 57.467 58.200 -0.041 0.000 1.092 8 S CB 0.848 64.028 63.200 -0.033 0.000 0.988 8 S HN -0.343 7.938 8.310 -0.048 0.000 0.470 9 T N 6.015 120.526 114.554 -0.072 0.000 2.898 9 T HA -0.198 4.058 4.350 -0.157 0.000 0.331 9 T C 0.972 175.530 174.700 -0.236 0.000 1.085 9 T CA 0.911 62.931 62.100 -0.133 0.000 1.129 9 T CB 0.724 69.556 68.868 -0.061 0.000 1.054 9 T HN 0.292 8.510 8.240 -0.037 0.000 0.540 10 R N 4.233 124.447 120.500 -0.476 0.000 2.091 10 R HA -0.239 3.812 4.340 -0.482 0.000 0.238 10 R C 0.108 175.971 176.300 -0.729 0.000 1.136 10 R CA 2.318 57.951 56.100 -0.778 0.000 0.959 10 R CB 0.461 29.939 30.300 -1.370 0.000 0.856 10 R HN 0.384 8.360 8.270 -0.489 0.000 0.437 11 F N -4.195 115.721 119.950 -0.057 0.000 2.564 11 F HA 0.417 4.956 4.527 0.020 0.000 0.361 11 F C -2.352 173.489 175.800 0.068 0.000 1.161 11 F CA -3.287 54.721 58.000 0.014 0.000 1.198 11 F CB -0.683 38.337 39.000 0.033 0.000 1.424 11 F HN -0.856 7.084 8.300 -0.587 0.008 0.517 12 P HA -0.123 4.372 4.420 0.126 0.000 0.217 12 P C 0.977 178.374 177.300 0.161 0.000 1.151 12 P CA 1.504 64.682 63.100 0.131 0.000 0.828 12 P CB 0.196 31.941 31.700 0.075 0.000 0.788 13 G N -1.896 107.006 108.800 0.169 0.000 2.475 13 G HA2 -0.217 3.812 3.960 0.116 0.000 0.220 13 G HA3 -0.217 3.833 3.960 0.151 0.000 0.220 13 G C -0.465 174.551 174.900 0.194 0.000 1.125 13 G CA 0.510 45.703 45.100 0.155 0.000 0.755 13 G HN 0.352 8.746 8.290 0.173 0.000 0.565 14 V N 1.502 121.585 119.914 0.281 0.000 2.333 14 V HA 0.141 4.483 4.120 0.369 0.000 0.274 14 V C -2.731 173.589 176.094 0.376 0.000 1.028 14 V CA -1.520 61.011 62.300 0.384 0.000 0.851 14 V CB 0.308 32.400 31.823 0.449 0.000 1.000 14 V HN -0.976 7.371 8.190 0.302 0.024 0.456 15 A N 9.291 132.302 122.820 0.318 0.000 2.267 15 A HA 0.630 5.250 4.320 0.290 -0.126 0.315 15 A C -1.449 176.318 177.584 0.305 0.000 1.297 15 A CA -2.148 50.054 52.037 0.274 0.000 0.865 15 A CB 1.998 21.106 19.000 0.179 0.000 1.165 15 A HN 0.502 8.808 8.150 0.259 0.000 0.513 16 I N 5.290 126.051 120.570 0.319 0.000 2.365 16 I HA 0.617 5.191 4.170 0.297 -0.226 0.291 16 I C -1.330 174.941 176.117 0.257 0.000 1.004 16 I CA -0.688 60.782 61.300 0.284 0.000 1.311 16 I CB 1.561 39.711 38.000 0.249 0.000 1.401 16 I HN -0.213 8.191 8.210 0.323 0.000 0.491 17 Y N 7.357 127.710 120.300 0.088 0.000 2.442 17 Y HA 0.437 5.030 4.550 0.071 0.000 0.344 17 Y C -2.573 173.326 175.900 -0.002 0.000 0.976 17 Y CA -1.421 56.715 58.100 0.060 0.000 1.040 17 Y CB 3.628 42.138 38.460 0.083 0.000 1.228 17 Y HN 0.517 8.959 8.280 0.270 0.000 0.451 18 L N 3.933 124.725 121.223 -0.718 0.000 2.365 18 L HA 0.621 4.921 4.340 -0.335 -0.161 0.267 18 L C -0.632 175.771 176.870 -0.778 0.000 1.033 18 L CA -1.560 52.947 54.840 -0.555 0.000 0.802 18 L CB 2.055 43.916 42.059 -0.330 0.000 1.267 18 L HN 0.060 7.789 8.230 -0.835 0.000 0.457 19 V N -2.559 117.117 119.914 -0.398 0.000 2.547 19 V HA 0.223 4.291 4.120 -0.087 0.000 0.299 19 V C 0.554 176.575 176.094 -0.122 0.000 1.040 19 V CA -2.950 59.216 62.300 -0.223 0.000 0.913 19 V CB 1.457 33.072 31.823 -0.347 0.000 0.992 19 V HN -0.020 7.974 8.190 -0.327 0.000 0.449 20 E N 6.095 126.294 120.200 -0.002 0.000 2.016 20 E HA -0.037 4.298 4.350 -0.024 0.000 0.190 20 E C -0.555 176.053 176.600 0.014 0.000 0.985 20 E CA 3.909 60.316 56.400 0.012 0.000 0.802 20 E CB -1.328 28.411 29.700 0.065 0.000 0.762 20 E HN 0.577 8.995 8.360 0.097 0.000 0.448 21 P HA -0.001 4.441 4.420 0.037 0.000 0.244 21 P C -0.485 176.819 177.300 0.006 0.000 1.211 21 P CA 1.059 64.187 63.100 0.046 0.000 0.760 21 P CB -0.243 31.518 31.700 0.101 0.000 0.961 22 R N -5.353 115.122 120.500 -0.042 0.000 2.383 22 R HA 0.135 4.441 4.340 -0.057 0.000 0.205 22 R C 0.195 176.443 176.300 -0.086 0.000 0.875 22 R CA 0.813 56.863 56.100 -0.082 0.000 1.039 22 R CB 1.497 31.698 30.300 -0.165 0.000 1.267 22 R HN -0.740 7.274 8.270 -0.046 0.228 0.635 23 M N -3.195 116.351 119.600 -0.090 0.000 2.838 23 M HA 0.057 4.486 4.480 -0.085 0.000 0.251 23 M C -1.124 175.142 176.300 -0.057 0.000 1.393 23 M CA 1.083 56.332 55.300 -0.085 0.000 1.196 23 M CB 3.503 36.036 32.600 -0.110 0.000 1.276 23 M HN 0.186 8.229 8.290 -0.089 0.194 0.541 24 G N -2.945 105.830 108.800 -0.042 0.000 2.423 24 G HA2 -0.250 3.761 3.960 -0.010 0.000 0.684 24 G HA3 -0.250 3.698 3.960 -0.020 0.000 0.684 24 G C -1.855 173.038 174.900 -0.013 0.000 1.309 24 G CA -0.602 44.486 45.100 -0.020 0.000 0.950 24 G HN -0.648 7.513 8.290 -0.048 0.100 0.587 25 R N -2.494 118.007 120.500 0.002 0.000 2.112 25 R HA -0.131 4.213 4.340 0.006 0.000 0.216 25 R C 1.360 177.668 176.300 0.015 0.000 1.080 25 R CA 1.882 57.988 56.100 0.009 0.000 0.996 25 R CB 0.311 30.621 30.300 0.016 0.000 0.902 25 R HN 0.291 8.563 8.270 0.004 0.000 0.449 26 S N 1.158 116.869 115.700 0.018 0.000 2.341 26 S HA -0.060 4.430 4.470 0.034 0.000 0.216 26 S C 1.698 176.329 174.600 0.053 0.000 1.034 26 S CA 2.651 60.871 58.200 0.033 0.000 0.964 26 S CB -0.463 62.755 63.200 0.031 0.000 0.882 26 S HN -0.062 8.256 8.310 0.012 0.000 0.469 27 R N 1.370 121.890 120.500 0.034 0.000 2.112 27 R HA -0.384 4.000 4.340 0.073 0.000 0.242 27 R C 1.540 177.878 176.300 0.064 0.000 1.137 27 R CA 3.122 59.243 56.100 0.035 0.000 0.944 27 R CB -0.142 30.135 30.300 -0.037 0.000 0.857 27 R HN 0.256 8.535 8.270 0.013 0.000 0.435 28 R N -2.021 118.488 120.500 0.015 0.000 2.159 28 R HA -0.371 3.953 4.340 -0.026 0.000 0.249 28 R C 1.576 177.901 176.300 0.042 0.000 1.136 28 R CA 3.231 59.328 56.100 -0.004 0.000 0.951 28 R CB -0.624 29.652 30.300 -0.041 0.000 0.876 28 R HN -0.273 7.994 8.270 -0.004 0.000 0.440 29 A N -1.736 121.116 122.820 0.052 0.000 1.903 29 A HA -0.340 3.998 4.320 0.030 0.000 0.219 29 A C 1.878 179.514 177.584 0.087 0.000 1.191 29 A CA 2.795 54.863 52.037 0.052 0.000 0.638 29 A CB -1.204 17.819 19.000 0.039 0.000 0.823 29 A HN -0.358 7.823 8.150 0.042 -0.005 0.451 30 F N -0.375 119.563 119.950 -0.020 0.000 2.037 30 F HA -0.498 4.022 4.527 -0.012 0.000 0.296 30 F C 1.504 177.294 175.800 -0.018 0.000 1.132 30 F CA 3.462 61.451 58.000 -0.018 0.000 1.211 30 F CB -0.123 38.863 39.000 -0.022 0.000 0.951 30 F HN -0.550 7.813 8.300 0.241 0.082 0.503 31 L N -3.477 117.979 121.223 0.388 0.000 2.027 31 L HA -0.482 4.029 4.340 0.285 0.000 0.206 31 L C 1.923 178.850 176.870 0.094 0.000 1.074 31 L CA 3.076 58.050 54.840 0.222 0.000 0.745 31 L CB -0.577 41.552 42.059 0.116 0.000 0.898 31 L HN -0.657 7.789 8.230 0.359 0.000 0.433 32 T N 2.064 116.657 114.554 0.064 0.000 2.620 32 T HA -0.537 3.837 4.350 0.040 0.000 0.267 32 T C 2.242 176.968 174.700 0.043 0.000 1.044 32 T CA 6.212 68.337 62.100 0.040 0.000 1.161 32 T CB -0.621 68.260 68.868 0.022 0.000 0.862 32 T HN 0.511 8.793 8.240 0.071 0.000 0.438 33 G N -0.344 108.465 108.800 0.013 0.000 2.396 33 G HA2 -0.147 3.817 3.960 0.007 0.000 0.214 33 G HA3 -0.147 3.786 3.960 -0.045 0.000 0.214 33 G C 0.552 175.447 174.900 -0.008 0.000 1.166 33 G CA 1.233 46.326 45.100 -0.010 0.000 0.793 33 G HN 0.120 8.418 8.290 0.007 -0.003 0.533 34 L N 2.262 123.467 121.223 -0.030 0.000 1.978 34 L HA -0.434 3.875 4.340 -0.051 0.000 0.218 34 L C 1.572 178.492 176.870 0.083 0.000 1.075 34 L CA 3.107 57.942 54.840 -0.009 0.000 0.767 34 L CB -0.283 41.783 42.059 0.013 0.000 0.890 34 L HN -0.418 7.781 8.230 -0.050 0.000 0.434 35 A N -2.586 120.313 122.820 0.132 0.000 1.859 35 A HA -0.454 4.107 4.320 0.402 0.000 0.217 35 A C 1.974 179.747 177.584 0.316 0.000 1.198 35 A CA 3.182 55.398 52.037 0.300 0.000 0.629 35 A CB -0.929 18.194 19.000 0.205 0.000 0.830 35 A HN 0.424 8.632 8.150 0.096 0.000 0.446 36 R N -2.364 118.242 120.500 0.178 0.000 2.140 36 R HA -0.363 4.291 4.340 0.119 -0.243 0.250 36 R C 3.021 179.342 176.300 0.036 0.000 1.150 36 R CA 2.947 59.107 56.100 0.100 0.000 0.966 36 R CB -0.151 30.183 30.300 0.058 0.000 0.869 36 R HN -0.525 7.831 8.270 0.144 0.000 0.445 37 S N -2.421 113.298 115.700 0.033 0.000 2.383 37 S HA -0.191 4.263 4.470 -0.026 0.000 0.227 37 S C 1.122 175.709 174.600 -0.023 0.000 1.026 37 S CA 2.758 60.955 58.200 -0.006 0.000 0.981 37 S CB -0.288 62.906 63.200 -0.009 0.000 0.818 37 S HN -0.305 7.937 8.310 0.049 0.098 0.472 38 K N -0.991 119.425 120.400 0.028 0.000 2.001 38 K HA -0.124 4.185 4.320 -0.018 0.000 0.208 38 K C 1.103 177.545 176.600 -0.264 0.000 1.048 38 K CA 0.975 57.250 56.287 -0.020 0.000 0.932 38 K CB 0.708 33.345 32.500 0.227 0.000 0.715 38 K HN -0.107 8.084 8.250 0.109 0.124 0.437 39 G N -3.460 105.085 108.800 -0.425 0.000 3.442 39 G HA2 -0.068 3.633 3.960 -0.431 0.000 0.224 39 G HA3 -0.068 3.416 3.960 -0.793 0.000 0.224 39 G C -2.157 172.334 174.900 -0.681 0.000 0.988 39 G CA -0.125 44.596 45.100 -0.631 0.000 1.133 39 G HN -0.009 8.158 8.290 -0.204 0.000 0.659 40 F N -1.117 118.887 119.950 0.090 0.000 2.532 40 F HA 0.351 5.024 4.527 0.244 0.000 0.321 40 F C -1.478 174.386 175.800 0.106 0.000 1.089 40 F CA -1.883 56.213 58.000 0.160 0.000 0.926 40 F CB 3.370 42.466 39.000 0.160 0.000 1.168 40 F HN -0.807 7.502 8.300 0.015 0.000 0.459 41 R N 2.831 123.512 120.500 0.300 0.000 2.202 41 R HA 0.270 4.701 4.340 0.150 0.000 0.334 41 R C -1.873 174.554 176.300 0.212 0.000 1.036 41 R CA -0.496 55.723 56.100 0.200 0.000 0.878 41 R CB 0.960 31.356 30.300 0.161 0.000 1.067 41 R HN 0.408 8.893 8.270 0.359 0.000 0.457 42 V N 6.729 126.746 119.914 0.170 0.000 2.407 42 V HA 0.464 4.933 4.120 0.182 -0.240 0.278 42 V C 0.027 176.216 176.094 0.159 0.000 1.037 42 V CA -1.501 60.893 62.300 0.158 0.000 0.900 42 V CB 0.761 32.650 31.823 0.111 0.000 0.983 42 V HN 0.270 8.547 8.190 0.145 0.000 0.459 43 L N 7.262 128.617 121.223 0.220 0.000 2.292 43 L HA 0.046 4.491 4.340 0.175 0.000 0.284 43 L C -0.144 176.908 176.870 0.303 0.000 1.065 43 L CA -0.410 54.579 54.840 0.248 0.000 0.806 43 L CB 0.185 42.405 42.059 0.268 0.000 1.175 43 L HN -0.405 7.980 8.230 0.257 0.000 0.431 44 D N 4.332 124.858 120.400 0.210 0.000 2.085 44 D HA -0.196 4.539 4.640 0.158 0.000 0.199 44 D C -0.662 175.819 176.300 0.301 0.000 0.981 44 D CA 2.247 56.364 54.000 0.194 0.000 0.834 44 D CB 0.528 41.400 40.800 0.120 0.000 0.992 44 D HN 0.447 8.913 8.370 0.160 0.000 0.457 45 A N -4.062 118.892 122.820 0.223 0.000 2.324 45 A HA 0.271 4.750 4.320 0.264 0.000 0.330 45 A C -1.137 176.463 177.584 0.027 0.000 1.165 45 A CA -1.252 50.889 52.037 0.174 0.000 0.813 45 A CB 1.820 20.874 19.000 0.091 0.000 1.197 45 A HN -0.133 8.114 8.150 0.161 0.000 0.484 46 C N 2.840 122.050 119.300 -0.150 0.000 2.409 46 C HA -0.297 3.722 4.460 -0.735 0.000 0.398 46 C C -1.079 173.806 174.990 -0.174 0.000 1.507 46 C CA 1.742 60.531 59.018 -0.381 0.000 1.460 46 C CB -0.166 27.387 27.740 -0.313 0.000 2.472 46 C HN 0.464 8.675 8.230 -0.031 0.000 0.614 47 S N 5.227 120.839 115.700 -0.148 0.000 2.570 47 S HA 0.183 4.614 4.470 -0.066 0.000 0.286 47 S C 0.830 175.394 174.600 -0.060 0.000 1.099 47 S CA -1.105 57.053 58.200 -0.069 0.000 0.913 47 S CB 3.447 66.635 63.200 -0.021 0.000 1.085 47 S HN -0.174 8.019 8.310 -0.196 0.000 0.480 48 S N 3.741 119.415 115.700 -0.044 0.000 2.400 48 S HA -0.331 4.110 4.470 -0.048 0.000 0.234 48 S C 0.874 175.459 174.600 -0.025 0.000 1.049 48 S CA 2.822 61.000 58.200 -0.037 0.000 1.039 48 S CB 0.084 63.267 63.200 -0.028 0.000 0.856 48 S HN 0.514 8.800 8.310 -0.040 0.000 0.465 49 E N -0.529 119.667 120.200 -0.008 0.000 2.097 49 E HA -0.233 4.124 4.350 0.011 0.000 0.196 49 E C -0.414 176.193 176.600 0.012 0.000 1.000 49 E CA 1.245 57.653 56.400 0.013 0.000 0.804 49 E CB -0.479 29.243 29.700 0.036 0.000 0.740 49 E HN -0.174 8.162 8.360 -0.007 0.020 0.454 50 A N -2.667 120.156 122.820 0.006 0.000 2.558 50 A HA -0.257 4.108 4.320 0.076 0.000 0.262 50 A C 0.086 177.648 177.584 -0.036 0.000 1.049 50 A CA 1.196 53.243 52.037 0.017 0.000 0.804 50 A CB -0.415 18.570 19.000 -0.024 0.000 0.957 50 A HN -0.235 7.787 8.150 -0.010 0.122 0.520 51 T N 0.838 115.344 114.554 -0.081 0.000 3.038 51 T HA 0.089 4.294 4.350 -0.243 0.000 0.244 51 T C -0.068 174.303 174.700 -0.548 0.000 1.016 51 T CA 0.137 62.041 62.100 -0.327 0.000 1.098 51 T CB 1.813 70.419 68.868 -0.437 0.000 0.954 51 T HN -0.050 8.193 8.240 0.005 0.000 0.469 52 H N 1.487 120.542 119.070 -0.024 0.000 2.589 52 H HA 0.625 5.261 4.556 -0.175 -0.185 0.351 52 H C -1.619 173.678 175.328 -0.053 0.000 1.074 52 H CA -1.200 54.766 56.048 -0.137 0.000 1.203 52 H CB 3.048 32.612 29.762 -0.330 0.000 1.558 52 H HN -0.396 7.883 8.280 -0.002 0.000 0.522 53 V N 4.219 124.143 119.914 0.017 0.000 2.435 53 V HA 0.483 4.855 4.120 0.106 -0.189 0.290 53 V C -1.282 174.767 176.094 -0.074 0.000 1.030 53 V CA -1.174 61.131 62.300 0.008 0.000 0.881 53 V CB 1.818 33.612 31.823 -0.049 0.000 0.983 53 V HN 0.232 8.399 8.190 -0.037 0.000 0.445 54 V N 8.072 127.946 119.914 -0.067 0.000 2.364 54 V HA 0.074 4.165 4.120 -0.048 0.000 0.272 54 V C -1.410 174.593 176.094 -0.152 0.000 1.036 54 V CA 0.176 62.432 62.300 -0.073 0.000 0.880 54 V CB 0.554 32.364 31.823 -0.023 0.000 0.991 54 V HN 0.636 8.801 8.190 -0.043 0.000 0.460 55 M N 7.992 127.509 119.600 -0.139 0.000 2.393 55 M HA 0.324 4.682 4.480 -0.204 0.000 0.316 55 M C -2.221 174.018 176.300 -0.101 0.000 1.087 55 M CA -0.565 54.636 55.300 -0.164 0.000 0.937 55 M CB 4.072 36.557 32.600 -0.190 0.000 1.668 55 M HN -0.203 8.027 8.290 -0.100 0.000 0.438 56 E N 2.663 122.803 120.200 -0.099 0.000 2.166 56 E HA 0.097 4.412 4.350 -0.059 0.000 0.275 56 E C -0.474 176.091 176.600 -0.059 0.000 0.941 56 E CA -0.944 55.413 56.400 -0.072 0.000 0.784 56 E CB 1.583 31.237 29.700 -0.078 0.000 1.115 56 E HN 0.258 8.546 8.360 -0.121 0.000 0.399 57 E N 1.846 122.021 120.200 -0.043 0.000 2.320 57 E HA -0.339 3.996 4.350 -0.025 0.000 0.234 57 E C -2.066 174.517 176.600 -0.028 0.000 1.183 57 E CA 0.991 57.371 56.400 -0.032 0.000 0.713 57 E CB -1.000 28.681 29.700 -0.032 0.000 1.226 57 E HN 0.459 8.796 8.360 -0.038 0.000 0.382 58 T N -0.234 114.302 114.554 -0.029 0.000 2.807 58 T HA 0.148 4.488 4.350 -0.016 0.000 0.279 58 T C -1.257 173.437 174.700 -0.009 0.000 0.993 58 T CA -0.691 61.395 62.100 -0.023 0.000 0.970 58 T CB 1.820 70.661 68.868 -0.045 0.000 0.950 58 T HN -0.423 7.799 8.240 -0.030 0.000 0.441 59 S N 5.663 121.363 115.700 0.001 0.000 2.592 59 S HA -0.006 4.466 4.470 0.003 0.000 0.271 59 S C 1.417 176.023 174.600 0.010 0.000 1.326 59 S CA -0.950 57.254 58.200 0.006 0.000 1.024 59 S CB 1.377 64.582 63.200 0.009 0.000 0.921 59 S HN 0.245 8.557 8.310 0.004 0.000 0.527 60 A N 5.702 128.528 122.820 0.010 0.000 1.940 60 A HA -0.322 4.004 4.320 0.011 0.000 0.221 60 A C 1.364 178.960 177.584 0.019 0.000 1.190 60 A CA 3.281 55.325 52.037 0.012 0.000 0.647 60 A CB -0.239 18.767 19.000 0.009 0.000 0.821 60 A HN 0.678 8.833 8.150 0.007 0.000 0.457 61 E N -4.051 116.161 120.200 0.020 0.000 2.051 61 E HA -0.319 4.048 4.350 0.027 0.000 0.189 61 E C 1.922 178.546 176.600 0.040 0.000 0.979 61 E CA 2.113 58.529 56.400 0.027 0.000 0.803 61 E CB -0.927 28.786 29.700 0.021 0.000 0.761 61 E HN -0.440 7.920 8.360 0.016 0.010 0.451 62 E N -0.261 119.962 120.200 0.038 0.000 2.113 62 E HA -0.376 4.009 4.350 0.058 0.000 0.210 62 E C 2.091 178.741 176.600 0.084 0.000 1.040 62 E CA 2.627 59.059 56.400 0.053 0.000 0.847 62 E CB -0.707 29.014 29.700 0.036 0.000 0.755 62 E HN 0.047 8.424 8.360 0.028 0.000 0.459 63 A N -1.421 121.437 122.820 0.063 0.000 1.884 63 A HA -0.291 4.074 4.320 0.075 0.000 0.219 63 A C 2.361 180.041 177.584 0.161 0.000 1.197 63 A CA 2.968 55.056 52.037 0.085 0.000 0.637 63 A CB -0.556 18.465 19.000 0.036 0.000 0.827 63 A HN -0.170 8.005 8.150 0.038 -0.002 0.450 64 V N -0.569 119.409 119.914 0.108 0.000 2.278 64 V HA -0.631 3.553 4.120 0.106 0.000 0.251 64 V C 2.018 178.180 176.094 0.115 0.000 1.062 64 V CA 4.510 66.870 62.300 0.100 0.000 1.038 64 V CB -0.686 31.170 31.823 0.056 0.000 0.646 64 V HN -0.466 7.769 8.190 0.075 0.000 0.447 65 S N -0.860 114.905 115.700 0.108 0.000 2.380 65 S HA -0.405 4.097 4.470 0.054 0.000 0.229 65 S C 2.188 176.864 174.600 0.126 0.000 1.043 65 S CA 3.607 61.864 58.200 0.095 0.000 1.038 65 S CB -0.305 62.950 63.200 0.092 0.000 0.872 65 S HN -0.607 7.761 8.310 0.096 0.000 0.456 66 W N 0.342 121.645 121.300 0.006 0.000 2.584 66 W HA -0.166 4.501 4.660 0.012 0.000 0.264 66 W C 0.819 177.341 176.519 0.005 0.000 1.264 66 W CA 2.229 59.581 57.345 0.012 0.000 1.306 66 W CB 0.336 29.811 29.460 0.024 0.000 1.110 66 W HN -0.553 7.739 8.180 0.341 0.092 0.606 67 Q N -0.224 119.745 119.800 0.283 0.000 2.172 67 Q HA -0.368 4.091 4.340 0.198 0.000 0.200 67 Q C 2.019 177.967 176.000 -0.087 0.000 0.964 67 Q CA 3.122 59.009 55.803 0.139 0.000 0.855 67 Q CB -0.433 28.408 28.738 0.172 0.000 0.918 67 Q HN -0.317 7.968 8.270 0.308 0.170 0.444 68 E N -0.398 119.759 120.200 -0.071 0.000 2.097 68 E HA -0.368 3.940 4.350 -0.070 0.000 0.196 68 E C 2.527 179.023 176.600 -0.172 0.000 1.000 68 E CA 3.217 59.561 56.400 -0.095 0.000 0.804 68 E CB -0.473 29.191 29.700 -0.060 0.000 0.740 68 E HN -0.201 8.152 8.360 -0.012 0.000 0.454 69 R N -3.002 117.333 120.500 -0.275 0.000 2.133 69 R HA -0.309 3.893 4.340 -0.230 0.000 0.247 69 R C 2.471 178.575 176.300 -0.327 0.000 1.151 69 R CA 2.409 58.309 56.100 -0.333 0.000 0.971 69 R CB -0.761 29.229 30.300 -0.516 0.000 0.866 69 R HN -0.524 7.568 8.270 -0.289 0.004 0.447 70 R N -0.962 119.309 120.500 -0.381 0.000 2.075 70 R HA -0.245 3.914 4.340 -0.301 0.000 0.230 70 R C 2.312 178.512 176.300 -0.168 0.000 1.140 70 R CA 2.393 58.324 56.100 -0.282 0.000 0.928 70 R CB -0.567 29.590 30.300 -0.238 0.000 0.834 70 R HN -0.432 7.445 8.270 -0.449 0.123 0.429 71 M N -3.285 116.238 119.600 -0.130 0.000 2.337 71 M HA -0.218 4.216 4.480 -0.077 0.000 0.261 71 M C 2.186 178.434 176.300 -0.086 0.000 1.067 71 M CA 1.606 56.853 55.300 -0.089 0.000 1.074 71 M CB -1.159 31.401 32.600 -0.067 0.000 1.395 71 M HN -0.737 7.473 8.290 -0.134 0.000 0.431 72 A N -1.541 121.215 122.820 -0.107 0.000 1.898 72 A HA -0.129 4.147 4.320 -0.073 0.000 0.214 72 A C 0.329 177.861 177.584 -0.087 0.000 1.183 72 A CA 1.607 53.588 52.037 -0.092 0.000 0.622 72 A CB -0.064 18.874 19.000 -0.104 0.000 0.824 72 A HN -0.401 7.499 8.150 -0.136 0.168 0.444 73 A N -2.120 120.636 122.820 -0.106 0.000 2.535 73 A HA 0.233 4.510 4.320 -0.073 0.000 0.273 73 A C -0.555 176.978 177.584 -0.085 0.000 1.267 73 A CA -0.481 51.502 52.037 -0.091 0.000 0.940 73 A CB 0.911 19.850 19.000 -0.101 0.000 1.101 73 A HN -0.553 7.429 8.150 -0.135 0.088 0.521 74 A N -0.032 122.737 122.820 -0.084 0.000 2.325 74 A HA 0.439 4.716 4.320 -0.071 0.000 0.333 74 A C -2.502 175.050 177.584 -0.054 0.000 1.155 74 A CA -2.369 49.624 52.037 -0.072 0.000 0.814 74 A CB 0.478 19.430 19.000 -0.080 0.000 1.206 74 A HN -0.597 7.316 8.150 -0.087 0.184 0.482 75 P HA 0.253 4.654 4.420 -0.032 0.000 0.272 75 P C -1.922 175.359 177.300 -0.032 0.000 1.230 75 P CA -1.410 61.670 63.100 -0.034 0.000 0.788 75 P CB -0.315 31.367 31.700 -0.029 0.000 0.949 76 P HA 0.022 4.426 4.420 -0.025 0.000 0.271 76 P C 0.842 178.130 177.300 -0.021 0.000 1.218 76 P CA 0.419 63.505 63.100 -0.023 0.000 0.780 76 P CB 0.014 31.702 31.700 -0.020 0.000 0.901 77 G N 2.471 111.259 108.800 -0.020 0.000 2.347 77 G HA2 -0.436 3.515 3.960 -0.016 0.000 0.247 77 G HA3 -0.436 3.515 3.960 -0.015 0.000 0.247 77 G C -0.031 174.857 174.900 -0.019 0.000 1.037 77 G CA -0.108 44.982 45.100 -0.017 0.000 0.622 77 G HN 0.443 8.720 8.290 -0.020 0.000 0.521 78 C N 2.987 122.273 119.300 -0.023 0.000 2.638 78 C HA -0.151 4.295 4.460 -0.023 0.000 0.410 78 C C -0.278 174.694 174.990 -0.030 0.000 1.404 78 C CA 0.869 59.871 59.018 -0.027 0.000 1.651 78 C CB 0.778 28.499 27.740 -0.031 0.000 2.495 78 C HN -0.331 7.757 8.230 -0.024 0.128 0.606 79 T N 10.644 125.180 114.554 -0.029 0.000 2.884 79 T HA 0.158 4.491 4.350 -0.028 0.000 0.298 79 T C -1.490 173.187 174.700 -0.039 0.000 0.998 79 T CA -0.973 61.108 62.100 -0.032 0.000 1.124 79 T CB 0.334 69.183 68.868 -0.032 0.000 0.931 79 T HN -0.061 8.162 8.240 -0.027 0.000 0.531 80 P HA 0.154 4.556 4.420 -0.029 0.000 0.271 80 P C -2.219 175.058 177.300 -0.038 0.000 1.216 80 P CA -1.538 61.545 63.100 -0.028 0.000 0.776 80 P CB -0.396 31.295 31.700 -0.016 0.000 0.881 81 P HA -0.102 4.327 4.420 -0.142 -0.094 0.271 81 P C -1.154 176.112 177.300 -0.056 0.000 1.216 81 P CA -0.788 62.270 63.100 -0.069 0.000 0.776 81 P CB 0.742 32.433 31.700 -0.015 0.000 0.881 82 A N 3.329 126.073 122.820 -0.126 0.000 2.476 82 A HA 0.050 4.339 4.320 -0.052 0.000 0.275 82 A C -0.845 176.694 177.584 -0.075 0.000 1.133 82 A CA -0.411 51.575 52.037 -0.084 0.000 0.797 82 A CB 0.213 19.165 19.000 -0.082 0.000 1.081 82 A HN 0.647 8.657 8.150 -0.233 0.000 0.510 83 L N 5.307 126.507 121.223 -0.038 0.000 2.361 83 L HA -0.039 4.268 4.340 -0.055 0.000 0.278 83 L C -0.636 176.184 176.870 -0.082 0.000 1.113 83 L CA 0.182 54.996 54.840 -0.043 0.000 0.849 83 L CB -0.666 41.398 42.059 0.009 0.000 1.155 83 L HN 0.382 8.603 8.230 -0.015 0.000 0.452 84 L N -0.474 120.671 121.223 -0.129 0.000 2.230 84 L HA 0.461 4.968 4.340 -0.076 -0.212 0.255 84 L C -0.802 176.030 176.870 -0.063 0.000 1.039 84 L CA -2.333 52.426 54.840 -0.134 0.000 0.846 84 L CB 2.950 44.791 42.059 -0.363 0.000 1.419 84 L HN 0.177 8.326 8.230 -0.135 0.000 0.435 85 D N -2.218 118.184 120.400 0.003 0.000 2.494 85 D HA 0.543 5.347 4.640 -0.015 -0.173 0.259 85 D C 1.083 177.413 176.300 0.049 0.000 1.109 85 D CA -0.899 53.114 54.000 0.022 0.000 1.040 85 D CB 2.444 43.274 40.800 0.050 0.000 1.175 85 D HN -0.214 8.176 8.370 0.033 0.000 0.584 86 I N 2.158 122.739 120.570 0.017 0.000 2.361 86 I HA -0.382 3.791 4.170 0.006 0.000 0.251 86 I C 0.530 176.655 176.117 0.014 0.000 1.133 86 I CA 1.237 62.539 61.300 0.004 0.000 1.413 86 I CB 0.427 38.407 38.000 -0.033 0.000 1.073 86 I HN -0.136 8.074 8.210 -0.001 0.000 0.424 87 S N -0.064 115.661 115.700 0.043 0.000 2.372 87 S HA -0.453 4.027 4.470 0.017 0.000 0.227 87 S C 1.641 176.256 174.600 0.025 0.000 1.044 87 S CA 3.823 62.056 58.200 0.055 0.000 1.050 87 S CB -0.286 62.991 63.200 0.127 0.000 0.901 87 S HN -0.035 8.286 8.310 0.051 0.019 0.447 88 W N 1.513 122.681 121.300 -0.220 0.000 2.332 88 W HA -0.337 3.996 4.660 -0.545 0.000 0.321 88 W C 1.482 177.816 176.519 -0.308 0.000 1.219 88 W CA 3.824 60.889 57.345 -0.466 0.000 1.277 88 W CB -0.258 28.784 29.460 -0.697 0.000 1.161 88 W HN -0.738 7.533 8.180 0.152 0.000 0.476 89 L N -0.642 120.477 121.223 -0.175 0.000 1.956 89 L HA -0.538 3.271 4.340 -0.885 0.000 0.216 89 L C 1.864 178.484 176.870 -0.416 0.000 1.073 89 L CA 3.505 58.088 54.840 -0.428 0.000 0.762 89 L CB -0.578 41.399 42.059 -0.136 0.000 0.889 89 L HN -0.745 7.582 8.230 0.162 0.000 0.433 90 T N -1.954 112.469 114.554 -0.217 0.000 2.620 90 T HA -0.617 3.658 4.350 -0.126 0.000 0.267 90 T C 2.316 176.905 174.700 -0.184 0.000 1.044 90 T CA 4.630 66.638 62.100 -0.154 0.000 1.161 90 T CB -0.966 67.849 68.868 -0.089 0.000 0.862 90 T HN -0.041 8.111 8.240 -0.146 0.000 0.438 91 E N 0.753 120.823 120.200 -0.217 0.000 2.118 91 E HA -0.365 3.912 4.350 -0.123 0.000 0.195 91 E C 2.593 179.028 176.600 -0.274 0.000 0.992 91 E CA 2.654 58.933 56.400 -0.202 0.000 0.804 91 E CB -0.367 29.230 29.700 -0.172 0.000 0.741 91 E HN -0.190 8.048 8.360 -0.209 -0.003 0.458 92 S N -0.035 115.373 115.700 -0.487 0.000 2.345 92 S HA -0.223 4.149 4.470 -0.368 -0.123 0.220 92 S C 1.899 176.402 174.600 -0.162 0.000 1.031 92 S CA 3.429 61.342 58.200 -0.478 0.000 0.996 92 S CB -0.121 62.468 63.200 -1.017 0.000 0.882 92 S HN -0.166 7.634 8.310 -0.625 0.135 0.445 93 L N 0.988 122.098 121.223 -0.187 0.000 2.013 93 L HA -0.448 4.006 4.340 0.189 0.000 0.212 93 L C 2.331 179.217 176.870 0.027 0.000 1.073 93 L CA 3.190 58.035 54.840 0.009 0.000 0.753 93 L CB -0.370 41.674 42.059 -0.026 0.000 0.890 93 L HN 0.121 8.152 8.230 -0.331 0.000 0.432 94 G N -4.631 104.153 108.800 -0.027 0.000 2.471 94 G HA2 -0.246 3.716 3.960 0.004 0.000 0.219 94 G HA3 -0.246 3.698 3.960 -0.026 0.000 0.219 94 G C -0.226 174.670 174.900 -0.007 0.000 1.125 94 G CA 1.333 46.425 45.100 -0.013 0.000 0.775 94 G HN -0.153 8.095 8.290 -0.071 0.000 0.548 95 A N -0.528 122.283 122.820 -0.015 0.000 2.220 95 A HA 0.176 4.492 4.320 -0.006 0.000 0.211 95 A C 0.346 177.950 177.584 0.034 0.000 1.176 95 A CA -0.254 51.779 52.037 -0.006 0.000 0.834 95 A CB 0.721 19.696 19.000 -0.042 0.000 0.868 95 A HN -0.449 7.504 8.150 -0.037 0.175 0.488 96 G N -1.161 107.689 108.800 0.083 0.000 2.245 96 G HA2 -0.410 3.627 3.960 0.127 0.000 0.264 96 G HA3 -0.410 3.589 3.960 0.065 0.000 0.264 96 G C -1.354 173.633 174.900 0.146 0.000 0.985 96 G CA 0.495 45.659 45.100 0.108 0.000 0.625 96 G HN 0.294 8.461 8.290 0.088 0.175 0.536 97 Q N -1.844 118.037 119.800 0.135 0.000 2.423 97 Q HA 0.543 4.885 4.340 0.003 0.000 0.278 97 Q C -3.133 172.878 176.000 0.018 0.000 1.097 97 Q CA -4.001 51.809 55.803 0.012 0.000 0.809 97 Q CB 1.386 30.062 28.738 -0.104 0.000 1.391 97 Q HN -0.834 7.368 8.270 0.086 0.119 0.428 98 P HA -0.031 4.214 4.420 -0.292 0.000 0.269 98 P C -0.478 176.736 177.300 -0.143 0.000 1.263 98 P CA -0.216 62.831 63.100 -0.087 0.000 0.813 98 P CB -0.339 31.392 31.700 0.052 0.000 0.868 99 V N 1.708 121.477 119.914 -0.242 0.000 2.963 99 V HA 0.159 4.252 4.120 -0.044 0.000 0.306 99 V C -0.701 175.519 176.094 0.210 0.000 1.077 99 V CA -3.030 59.234 62.300 -0.060 0.000 1.124 99 V CB -0.874 30.874 31.823 -0.124 0.000 0.987 99 V HN -0.416 7.457 8.190 -0.528 0.000 0.487 100 P HA 0.082 4.608 4.420 0.175 0.000 0.271 100 P C -0.812 176.665 177.300 0.295 0.000 1.233 100 P CA -0.233 62.985 63.100 0.198 0.000 0.764 100 P CB -0.198 31.571 31.700 0.116 0.000 0.825 101 V N 5.367 125.428 119.914 0.245 0.000 3.083 101 V HA -0.313 4.012 4.120 0.341 0.000 0.303 101 V C -0.085 176.161 176.094 0.253 0.000 1.151 101 V CA 1.362 63.795 62.300 0.222 0.000 1.275 101 V CB 0.670 32.484 31.823 -0.014 0.000 0.950 101 V HN 0.337 8.631 8.190 0.172 0.000 0.506 102 E N 2.271 122.639 120.200 0.280 0.000 2.408 102 E HA 0.296 4.661 4.350 0.025 0.000 0.275 102 E C -0.070 176.491 176.600 -0.064 0.000 0.935 102 E CA -1.766 54.633 56.400 -0.002 0.000 0.775 102 E CB 3.190 32.779 29.700 -0.184 0.000 1.277 102 E HN -0.257 8.416 8.360 0.523 0.000 0.455 103 C N 1.537 120.799 119.300 -0.063 0.000 2.349 103 C HA -0.365 4.081 4.460 -0.023 0.000 0.274 103 C C 1.968 176.920 174.990 -0.064 0.000 1.178 103 C CA 3.645 62.634 59.018 -0.048 0.000 1.769 103 C CB -0.779 26.936 27.740 -0.043 0.000 2.047 103 C HN 0.770 8.968 8.230 -0.053 0.000 0.448 104 R N -2.753 117.669 120.500 -0.131 0.000 2.119 104 R HA -0.232 4.070 4.340 -0.063 0.000 0.246 104 R C 1.008 177.281 176.300 -0.046 0.000 1.146 104 R CA 2.190 58.218 56.100 -0.119 0.000 0.962 104 R CB -0.982 29.207 30.300 -0.185 0.000 0.863 104 R HN 0.211 8.384 8.270 -0.161 0.000 0.442 105 H N -2.861 116.215 119.070 0.010 0.000 2.299 105 H HA -0.212 4.353 4.556 0.015 0.000 0.302 105 H C 1.326 176.625 175.328 -0.049 0.000 1.078 105 H CA 1.817 57.859 56.048 -0.010 0.000 1.323 105 H CB 0.324 30.069 29.762 -0.027 0.000 1.381 105 H HN -0.311 7.674 8.280 -0.310 0.109 0.498 106 R N -0.685 119.858 120.500 0.072 0.000 2.494 106 R HA -0.324 4.145 4.340 -0.006 -0.132 0.291 106 R C -0.035 176.272 176.300 0.013 0.000 0.953 106 R CA 1.326 57.435 56.100 0.016 0.000 1.098 106 R CB -0.321 29.982 30.300 0.005 0.000 0.911 106 R HN -0.296 8.017 8.270 0.072 0.000 0.407 107 L N 5.920 127.145 121.223 0.005 0.000 2.297 107 L HA 0.134 4.481 4.340 0.011 0.000 0.277 107 L C -1.771 175.107 176.870 0.014 0.000 1.040 107 L CA -0.462 54.384 54.840 0.009 0.000 0.867 107 L CB -0.731 41.331 42.059 0.005 0.000 1.244 107 L HN -0.087 8.140 8.230 -0.005 0.000 0.433 108 E N 2.028 122.235 120.200 0.011 0.000 2.433 108 E HA 0.145 4.506 4.350 0.018 0.000 0.278 108 E C -2.271 174.335 176.600 0.010 0.000 0.976 108 E CA -1.267 55.141 56.400 0.013 0.000 0.793 108 E CB 3.624 33.329 29.700 0.009 0.000 1.311 108 E HN -0.349 8.017 8.360 0.009 0.000 0.460 109 V N 0.818 120.739 119.914 0.011 0.000 3.160 109 V HA 0.478 4.602 4.120 0.006 0.000 0.310 109 V C -2.085 174.013 176.094 0.007 0.000 1.181 109 V CA -1.281 61.024 62.300 0.009 0.000 1.047 109 V CB 2.392 34.221 31.823 0.011 0.000 1.068 109 V HN -0.060 8.138 8.190 0.013 0.000 0.441 110 A N 3.204 126.027 122.820 0.005 0.000 2.580 110 A HA 0.067 4.389 4.320 0.004 0.000 0.301 110 A C -1.226 176.360 177.584 0.003 0.000 1.054 110 A CA -0.115 51.924 52.037 0.004 0.000 0.751 110 A CB 1.051 20.053 19.000 0.002 0.000 1.275 110 A HN 0.243 8.396 8.150 0.005 0.000 0.403 111 G N 2.135 110.936 108.800 0.003 0.000 2.352 111 G HA2 -0.191 3.771 3.960 0.003 0.000 0.283 111 G HA3 -0.191 3.771 3.960 0.002 0.000 0.283 111 G C -1.417 173.485 174.900 0.003 0.000 0.946 111 G CA -0.467 44.634 45.100 0.003 0.000 1.317 111 G HN 0.190 8.482 8.290 0.003 0.000 0.478 112 P HA 0.151 4.573 4.420 0.004 0.000 0.272 112 P C -0.556 176.746 177.300 0.003 0.000 1.240 112 P CA -0.613 62.489 63.100 0.004 0.000 0.791 112 P CB 0.674 32.377 31.700 0.005 0.000 0.978 113 R N -0.439 120.063 120.500 0.003 0.000 2.758 113 R HA 0.657 4.999 4.340 0.003 0.000 0.265 113 R C -0.751 175.551 176.300 0.004 0.000 1.016 113 R CA -0.939 55.163 56.100 0.003 0.000 1.040 113 R CB 2.072 32.373 30.300 0.003 0.000 1.152 113 R HN 0.227 8.499 8.270 0.003 0.000 0.503 114 K N -0.430 119.972 120.400 0.004 0.000 2.495 114 K HA 0.570 4.893 4.320 0.004 0.000 0.268 114 K C -1.745 174.858 176.600 0.005 0.000 1.008 114 K CA -0.160 56.130 56.287 0.005 0.000 0.882 114 K CB 2.452 34.954 32.500 0.005 0.000 1.443 114 K HN 0.754 9.006 8.250 0.004 0.000 0.447 115 G N 0.691 109.494 108.800 0.005 0.000 2.619 115 G HA2 -0.174 3.790 3.960 0.006 0.000 0.686 115 G HA3 -0.174 3.790 3.960 0.007 0.000 0.686 115 G C -2.306 172.597 174.900 0.006 0.000 1.256 115 G CA -0.993 44.111 45.100 0.006 0.000 0.826 115 G HN 0.154 8.447 8.290 0.005 0.000 0.619 116 P HA 0.161 4.585 4.420 0.006 0.000 0.274 116 P C -0.771 176.533 177.300 0.007 0.000 1.260 116 P CA -0.686 62.419 63.100 0.007 0.000 0.793 116 P CB 0.695 32.400 31.700 0.009 0.000 1.048 117 L N -3.434 117.792 121.223 0.006 0.000 2.313 117 L HA 0.474 4.816 4.340 0.005 0.000 0.283 117 L C -0.466 176.409 176.870 0.008 0.000 1.013 117 L CA -0.183 54.659 54.840 0.004 0.000 0.816 117 L CB 0.698 42.756 42.059 -0.001 0.000 1.236 117 L HN -0.116 8.118 8.230 0.006 0.000 0.419 118 S N 2.444 118.151 115.700 0.012 0.000 2.547 118 S HA 0.326 4.806 4.470 0.017 0.000 0.270 118 S C -1.392 173.225 174.600 0.029 0.000 1.150 118 S CA -1.214 57.000 58.200 0.022 0.000 0.850 118 S CB 1.962 65.181 63.200 0.031 0.000 1.118 118 S HN 0.248 8.565 8.310 0.011 0.000 0.461 119 P HA 0.032 4.455 4.420 0.006 0.000 0.214 119 P C -0.738 176.652 177.300 0.150 0.000 1.162 119 P CA 0.606 63.741 63.100 0.057 0.000 0.874 119 P CB 0.393 32.118 31.700 0.043 0.000 0.784 120 A N -3.157 119.763 122.820 0.167 0.000 2.744 120 A HA -0.196 4.199 4.320 0.125 0.000 0.300 120 A C -0.440 177.265 177.584 0.201 0.000 1.512 120 A CA 0.549 52.674 52.037 0.146 0.000 0.851 120 A CB -1.583 17.467 19.000 0.084 0.000 0.987 120 A HN -0.195 8.044 8.150 0.148 0.000 0.507 121 W N -2.626 118.669 121.300 -0.008 0.000 2.225 121 W HA 0.139 4.789 4.660 -0.016 0.000 0.377 121 W C -1.889 174.616 176.519 -0.023 0.000 1.418 121 W CA -0.734 56.603 57.345 -0.014 0.000 1.562 121 W CB 0.723 30.178 29.460 -0.008 0.000 1.297 121 W HN -0.260 8.236 8.180 0.585 0.035 0.686 122 M N 2.315 121.512 119.600 -0.671 0.000 2.436 122 M HA 0.385 4.430 4.480 -0.725 0.000 0.331 122 M C -1.784 173.555 176.300 -1.601 0.000 1.135 122 M CA -3.742 51.020 55.300 -0.897 0.000 0.987 122 M CB 0.231 32.547 32.600 -0.475 0.000 1.687 122 M HN -0.217 7.895 8.290 -0.297 0.000 0.445 123 P HA 0.093 3.930 4.420 -0.972 0.000 0.296 123 P C -0.744 176.263 177.300 -0.488 0.000 1.295 123 P CA -0.506 62.130 63.100 -0.773 0.000 0.754 123 P CB 0.616 32.178 31.700 -0.231 0.000 1.311 124 A N -2.875 119.866 122.820 -0.132 0.000 1.930 124 A HA -0.172 4.104 4.320 -0.073 0.000 0.215 124 A C 0.092 177.671 177.584 -0.008 0.000 1.176 124 A CA 2.017 54.035 52.037 -0.030 0.000 0.632 124 A CB -0.280 18.764 19.000 0.073 0.000 0.819 124 A HN 0.234 8.388 8.150 0.006 0.000 0.445 125 Y N -5.705 114.536 120.300 -0.100 0.000 2.740 125 Y HA -0.089 4.425 4.550 -0.060 0.000 0.356 125 Y C -1.196 174.646 175.900 -0.097 0.000 1.101 125 Y CA -2.649 55.405 58.100 -0.077 0.000 1.477 125 Y CB -1.778 36.647 38.460 -0.058 0.000 1.296 125 Y HN -0.341 8.146 8.280 0.346 0.000 0.507 126 A N -0.463 122.096 122.820 -0.434 0.000 2.911 126 A HA 0.100 4.096 4.320 -0.541 0.000 0.304 126 A C -0.930 176.509 177.584 -0.241 0.000 1.144 126 A CA -0.152 51.611 52.037 -0.456 0.000 0.988 126 A CB -0.408 18.285 19.000 -0.512 0.000 1.141 126 A HN -0.516 7.335 8.150 -0.292 0.124 0.552 127 C N -1.285 117.923 119.300 -0.153 0.000 2.535 127 C HA 0.309 4.711 4.460 -0.097 0.000 0.319 127 C C -0.870 174.086 174.990 -0.057 0.000 1.171 127 C CA -0.407 58.557 59.018 -0.091 0.000 1.394 127 C CB 2.126 29.828 27.740 -0.063 0.000 1.990 127 C HN -0.284 7.794 8.230 -0.137 0.069 0.466 128 S N 3.870 119.541 115.700 -0.048 0.000 2.656 128 S HA 0.305 4.763 4.470 -0.021 0.000 0.273 128 S C -1.004 173.581 174.600 -0.025 0.000 1.168 128 S CA 0.010 58.191 58.200 -0.030 0.000 0.817 128 S CB 1.456 64.638 63.200 -0.031 0.000 1.146 128 S HN 0.239 8.517 8.310 -0.054 0.000 0.475 129 G N 0.644 109.434 108.800 -0.017 0.000 2.368 129 G HA2 0.352 4.303 3.960 -0.015 0.000 0.301 129 G HA3 0.352 4.303 3.960 -0.014 0.000 0.301 129 G C -3.149 171.746 174.900 -0.009 0.000 1.640 129 G CA -0.924 44.168 45.100 -0.014 0.000 0.941 129 G HN 0.508 8.790 8.290 -0.014 0.000 0.695 130 P HA 0.619 5.036 4.420 -0.005 0.000 0.274 130 P C -0.993 176.304 177.300 -0.005 0.000 1.260 130 P CA -0.116 62.980 63.100 -0.006 0.000 0.793 130 P CB 1.586 33.282 31.700 -0.006 0.000 1.048 131 S N -1.322 114.376 115.700 -0.003 0.000 2.611 131 S HA 0.408 4.876 4.470 -0.003 0.000 0.268 131 S C -1.712 172.887 174.600 -0.002 0.000 1.156 131 S CA -0.260 57.939 58.200 -0.003 0.000 0.817 131 S CB 1.550 64.749 63.200 -0.002 0.000 1.122 131 S HN 0.471 8.779 8.310 -0.003 0.000 0.466 132 S N -0.103 115.596 115.700 -0.001 0.000 2.596 132 S HA 0.865 5.335 4.470 -0.001 0.000 0.270 132 S C -0.607 173.993 174.600 -0.001 0.000 1.155 132 S CA -0.526 57.673 58.200 -0.001 0.000 0.827 132 S CB 2.256 65.455 63.200 -0.001 0.000 1.130 132 S HN 0.645 8.954 8.310 -0.001 0.000 0.467 133 G N 0.000 108.800 108.800 -0.001 0.000 5.446 133 G HA2 0.000 nan 3.960 nan 0.000 0.244 133 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 133 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 133 G HN 0.000 8.290 8.290 -0.001 0.000 0.925