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 2dmh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMLR VIVESASNIP KTKFGKPDPI VSVIFKDEKK KTKKVDNELN DATA SEQUENCE PVWNEILEFD LRGIPLDFSS SLGIIVKDFE TIGQNKLIGT ATVALKDLTG DATA SEQUENCE DQSRSLPYKL ISLLNEKGQD TGATIDLVIG YDPPSGPSSG 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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.898 174.900 -0.004 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 2 S N 2.429 118.127 115.700 -0.003 0.000 2.580 2 S HA 0.070 4.538 4.470 -0.003 0.000 0.274 2 S C 0.396 174.994 174.600 -0.004 0.000 1.329 2 S CA -0.306 57.892 58.200 -0.003 0.000 1.036 2 S CB 1.334 64.533 63.200 -0.001 0.000 0.919 2 S HN -0.160 8.149 8.310 -0.002 0.000 0.515 3 S N 3.133 118.830 115.700 -0.005 0.000 2.405 3 S HA 0.100 4.565 4.470 -0.008 0.000 0.291 3 S C -0.522 174.074 174.600 -0.007 0.000 1.137 3 S CA 0.383 58.579 58.200 -0.006 0.000 1.061 3 S CB 0.115 63.312 63.200 -0.007 0.000 1.001 3 S HN 0.183 8.490 8.310 -0.004 0.000 0.507 4 G N 2.032 110.828 108.800 -0.008 0.000 2.380 4 G HA2 0.045 3.999 3.960 -0.011 0.000 0.305 4 G HA3 0.045 4.002 3.960 -0.005 0.000 0.305 4 G C -2.017 172.877 174.900 -0.010 0.000 1.672 4 G CA 0.187 45.282 45.100 -0.008 0.000 0.904 4 G HN -0.200 8.084 8.290 -0.009 0.000 0.686 5 S N 1.835 117.526 115.700 -0.015 0.000 2.508 5 S HA 0.289 4.750 4.470 -0.015 0.000 0.284 5 S C -0.078 174.518 174.600 -0.008 0.000 1.192 5 S CA -0.252 57.937 58.200 -0.018 0.000 1.070 5 S CB 1.917 65.095 63.200 -0.037 0.000 1.004 5 S HN -0.011 8.289 8.310 -0.017 0.000 0.493 6 S N 6.330 122.032 115.700 0.003 0.000 2.457 6 S HA 0.156 4.636 4.470 0.018 0.000 0.237 6 S C -0.528 174.093 174.600 0.036 0.000 1.213 6 S CA -0.889 57.322 58.200 0.019 0.000 1.218 6 S CB 0.208 63.422 63.200 0.023 0.000 0.922 6 S HN 0.509 8.819 8.310 0.002 0.000 0.488 7 G N 0.873 109.688 108.800 0.025 0.000 3.347 7 G HA2 -0.380 3.829 3.960 0.015 0.000 0.597 7 G HA3 -0.380 3.639 3.960 0.100 0.000 0.597 7 G C -2.316 172.627 174.900 0.073 0.000 0.831 7 G CA -0.004 45.129 45.100 0.055 0.000 0.778 7 G HN 0.088 8.313 8.290 -0.001 0.064 0.459 8 M N 5.758 125.390 119.600 0.053 0.000 2.322 8 M HA 0.858 5.628 4.480 0.115 -0.221 0.286 8 M C -2.621 173.722 176.300 0.071 0.000 1.111 8 M CA -0.498 54.844 55.300 0.071 0.000 0.941 8 M CB 4.498 37.115 32.600 0.029 0.000 1.671 8 M HN -0.379 7.914 8.290 0.006 0.000 0.470 9 L N 6.119 127.404 121.223 0.104 0.000 2.298 9 L HA 0.561 5.097 4.340 0.043 -0.169 0.284 9 L C -1.726 175.214 176.870 0.116 0.000 1.013 9 L CA -1.359 53.508 54.840 0.045 0.000 0.824 9 L CB 2.554 44.490 42.059 -0.205 0.000 1.221 9 L HN 0.669 8.892 8.230 0.164 0.105 0.418 10 R N 6.540 127.078 120.500 0.065 0.000 2.265 10 R HA 0.430 5.011 4.340 0.071 -0.198 0.319 10 R C -1.235 175.109 176.300 0.074 0.000 1.006 10 R CA -1.237 54.901 56.100 0.063 0.000 0.880 10 R CB 1.723 32.038 30.300 0.025 0.000 1.077 10 R HN 0.136 8.430 8.270 0.041 0.000 0.454 11 V N 6.205 126.182 119.914 0.105 0.000 2.305 11 V HA 0.229 4.388 4.120 0.065 0.000 0.275 11 V C -0.887 175.244 176.094 0.062 0.000 1.020 11 V CA -0.865 61.490 62.300 0.092 0.000 0.811 11 V CB 0.424 32.336 31.823 0.147 0.000 1.031 11 V HN 0.563 8.693 8.190 0.107 0.124 0.439 12 I N 8.601 129.204 120.570 0.054 0.000 2.474 12 I HA 0.045 4.368 4.170 0.041 -0.129 0.287 12 I C -0.641 175.513 176.117 0.061 0.000 1.048 12 I CA 0.329 61.660 61.300 0.051 0.000 1.383 12 I CB 1.273 39.304 38.000 0.051 0.000 1.412 12 I HN 0.197 8.442 8.210 0.059 0.000 0.531 13 V N 8.058 128.013 119.914 0.068 0.000 2.304 13 V HA 0.259 4.433 4.120 0.089 0.000 0.278 13 V C -0.525 175.684 176.094 0.192 0.000 1.018 13 V CA -0.875 61.485 62.300 0.100 0.000 0.814 13 V CB 0.442 32.273 31.823 0.015 0.000 1.021 13 V HN 0.703 8.932 8.190 0.065 0.000 0.440 14 E N 7.946 128.253 120.200 0.178 0.000 1.999 14 E HA -0.133 4.298 4.350 0.135 0.000 0.194 14 E C -0.338 176.398 176.600 0.226 0.000 0.995 14 E CA 2.261 58.759 56.400 0.164 0.000 0.825 14 E CB 0.787 30.555 29.700 0.114 0.000 0.777 14 E HN -0.108 8.342 8.360 0.149 0.000 0.459 15 S N -6.439 109.412 115.700 0.252 0.000 2.656 15 S HA 0.289 5.014 4.470 0.339 -0.052 0.265 15 S C -2.489 172.254 174.600 0.240 0.000 1.110 15 S CA -0.533 57.795 58.200 0.213 0.000 0.821 15 S CB 2.451 65.652 63.200 0.002 0.000 1.099 15 S HN -0.717 7.726 8.310 0.222 0.000 0.471 16 A N -1.258 121.651 122.820 0.148 0.000 2.386 16 A HA 0.906 5.440 4.320 0.182 -0.106 0.308 16 A C -1.537 176.077 177.584 0.050 0.000 1.128 16 A CA -2.014 50.124 52.037 0.170 0.000 0.789 16 A CB 3.056 22.246 19.000 0.316 0.000 1.325 16 A HN 0.293 8.394 8.150 -0.083 0.000 0.437 17 S N -1.902 113.835 115.700 0.062 0.000 2.588 17 S HA 0.308 5.017 4.470 0.012 -0.231 0.269 17 S C -1.248 173.376 174.600 0.041 0.000 1.157 17 S CA -0.320 57.899 58.200 0.031 0.000 0.824 17 S CB 3.522 66.735 63.200 0.022 0.000 1.126 17 S HN 0.471 8.834 8.310 0.088 0.000 0.464 18 N N -1.589 117.129 118.700 0.029 0.000 2.780 18 N HA -0.420 4.334 4.740 0.024 0.000 0.248 18 N C -0.887 174.646 175.510 0.038 0.000 1.102 18 N CA 1.739 54.807 53.050 0.031 0.000 0.697 18 N CB -1.591 36.916 38.487 0.032 0.000 1.028 18 N HN 0.139 8.696 8.380 0.019 -0.167 0.554 19 I N -0.353 120.241 120.570 0.040 0.000 2.474 19 I HA 0.149 4.353 4.170 0.058 0.000 0.287 19 I C -2.030 174.113 176.117 0.043 0.000 1.048 19 I CA -1.904 59.426 61.300 0.051 0.000 1.383 19 I CB 0.294 38.330 38.000 0.060 0.000 1.412 19 I HN -0.579 7.650 8.210 0.033 0.000 0.531 20 P HA 0.043 4.484 4.420 0.034 0.000 0.268 20 P C -0.755 176.571 177.300 0.044 0.000 1.282 20 P CA -0.527 62.597 63.100 0.040 0.000 0.880 20 P CB -1.021 30.702 31.700 0.039 0.000 0.971 21 K N 4.033 124.457 120.400 0.040 0.000 2.168 21 K HA -0.098 4.254 4.320 0.053 0.000 0.244 21 K C -0.443 176.189 176.600 0.053 0.000 1.065 21 K CA 0.150 56.466 56.287 0.047 0.000 0.808 21 K CB 0.106 32.630 32.500 0.040 0.000 1.080 21 K HN -0.017 8.254 8.250 0.034 0.000 0.526 22 T N -5.223 109.372 114.554 0.069 0.000 2.916 22 T HA 0.249 4.630 4.350 0.051 0.000 0.292 22 T C -0.455 174.281 174.700 0.060 0.000 1.064 22 T CA -2.366 59.778 62.100 0.074 0.000 1.011 22 T CB 2.911 71.852 68.868 0.121 0.000 1.152 22 T HN -0.388 7.898 8.240 0.077 0.000 0.510 23 K N -0.002 120.400 120.400 0.002 0.000 2.071 23 K HA -0.402 3.887 4.320 -0.051 0.000 0.217 23 K C 1.932 178.500 176.600 -0.052 0.000 1.054 23 K CA 2.343 58.585 56.287 -0.075 0.000 0.937 23 K CB -0.573 31.812 32.500 -0.192 0.000 0.719 23 K HN 0.245 8.494 8.250 -0.003 0.000 0.454 24 F N -0.206 119.752 119.950 0.013 0.000 2.025 24 F HA -0.313 4.221 4.527 0.011 0.000 0.297 24 F C 1.080 176.887 175.800 0.012 0.000 1.132 24 F CA 1.565 59.572 58.000 0.013 0.000 1.191 24 F CB 0.111 39.121 39.000 0.016 0.000 0.963 24 F HN -0.325 7.999 8.300 0.035 -0.003 0.481 25 G N -4.807 104.130 108.800 0.230 0.000 4.166 25 G HA2 -0.051 3.966 3.960 0.095 0.000 0.115 25 G HA3 -0.051 3.978 3.960 0.116 0.000 0.115 25 G C -2.383 172.572 174.900 0.091 0.000 1.297 25 G CA 0.336 45.510 45.100 0.125 0.000 1.045 25 G HN -0.806 7.640 8.290 0.260 0.000 0.346 26 K N 1.870 122.320 120.400 0.082 0.000 2.578 26 K HA 0.471 4.828 4.320 0.061 0.000 0.250 26 K C -2.459 174.178 176.600 0.061 0.000 0.955 26 K CA -2.996 53.326 56.287 0.059 0.000 0.825 26 K CB 2.132 34.651 32.500 0.031 0.000 1.151 26 K HN -0.151 8.150 8.250 0.085 0.000 0.432 27 P HA 0.068 4.538 4.420 0.083 0.000 0.275 27 P C -1.347 176.001 177.300 0.080 0.000 1.270 27 P CA -0.737 62.413 63.100 0.084 0.000 0.791 27 P CB 1.061 32.819 31.700 0.096 0.000 1.089 28 D N -2.053 118.412 120.400 0.108 0.000 2.485 28 D HA 0.756 5.565 4.640 0.085 -0.117 0.229 28 D C -1.493 174.915 176.300 0.180 0.000 1.101 28 D CA -2.250 51.826 54.000 0.126 0.000 0.906 28 D CB -0.012 40.880 40.800 0.154 0.000 1.019 28 D HN -0.310 8.395 8.370 0.119 -0.264 0.516 29 P HA 0.298 5.035 4.420 0.228 -0.180 0.271 29 P C -1.361 176.183 177.300 0.406 0.000 1.218 29 P CA -0.427 62.834 63.100 0.267 0.000 0.780 29 P CB 1.407 33.268 31.700 0.267 0.000 0.901 30 I N -0.008 120.772 120.570 0.349 0.000 2.685 30 I HA 0.255 4.677 4.170 0.419 0.000 0.289 30 I C -2.578 173.501 176.117 -0.064 0.000 1.292 30 I CA -0.801 60.639 61.300 0.234 0.000 1.050 30 I CB 3.607 41.728 38.000 0.202 0.000 1.301 30 I HN -0.480 7.886 8.210 0.260 0.000 0.425 31 V N 9.016 128.627 119.914 -0.505 0.000 2.614 31 V HA 0.026 3.953 4.120 -0.322 0.000 0.291 31 V C -1.046 174.892 176.094 -0.259 0.000 1.049 31 V CA 0.426 62.425 62.300 -0.501 0.000 1.038 31 V CB 0.623 31.925 31.823 -0.868 0.000 0.980 31 V HN -0.131 7.525 8.190 -0.890 0.000 0.481 32 S N 7.326 122.942 115.700 -0.140 0.000 2.745 32 S HA 0.309 4.748 4.470 -0.052 0.000 0.283 32 S C -1.363 173.216 174.600 -0.034 0.000 1.170 32 S CA -0.754 57.411 58.200 -0.058 0.000 1.119 32 S CB 0.781 63.971 63.200 -0.016 0.000 1.035 32 S HN -0.101 8.128 8.310 -0.134 0.000 0.483 33 V N 6.763 126.679 119.914 0.004 0.000 2.539 33 V HA 0.733 5.074 4.120 -0.019 -0.232 0.292 33 V C -0.943 175.179 176.094 0.047 0.000 1.045 33 V CA -1.986 60.331 62.300 0.028 0.000 0.945 33 V CB 1.198 33.081 31.823 0.100 0.000 0.993 33 V HN 1.006 9.112 8.190 0.016 0.094 0.464 34 I N 5.466 126.018 120.570 -0.031 0.000 2.500 34 I HA 0.513 4.910 4.170 0.006 -0.224 0.286 34 I C -1.763 174.296 176.117 -0.097 0.000 1.063 34 I CA -0.583 60.691 61.300 -0.043 0.000 1.062 34 I CB 2.728 40.711 38.000 -0.027 0.000 1.223 34 I HN -0.230 7.949 8.210 -0.052 0.000 0.435 35 F N 7.574 127.279 119.950 -0.409 0.000 2.622 35 F HA 0.263 4.614 4.527 -0.293 0.000 0.318 35 F C -1.357 174.280 175.800 -0.272 0.000 1.135 35 F CA -0.228 57.504 58.000 -0.447 0.000 1.015 35 F CB 3.694 42.227 39.000 -0.778 0.000 1.275 35 F HN 0.017 8.226 8.300 -0.151 0.000 0.457 36 K N 5.765 125.783 120.400 -0.635 0.000 3.150 36 K HA -0.413 3.667 4.320 -0.400 0.000 0.267 36 K C -0.985 175.557 176.600 -0.098 0.000 1.028 36 K CA 1.213 57.310 56.287 -0.316 0.000 0.753 36 K CB -1.264 31.200 32.500 -0.060 0.000 1.288 36 K HN 0.773 8.379 8.250 -1.074 0.000 0.473 37 D N -4.656 115.675 120.400 -0.114 0.000 2.837 37 D HA -0.346 4.265 4.640 -0.048 0.000 0.230 37 D C -1.422 174.900 176.300 0.037 0.000 1.152 37 D CA 1.398 55.376 54.000 -0.037 0.000 0.736 37 D CB -0.315 40.466 40.800 -0.031 0.000 1.084 37 D HN 0.084 8.341 8.370 -0.190 0.000 0.429 38 E N -1.480 118.772 120.200 0.086 0.000 2.267 38 E HA 0.158 4.606 4.350 0.162 0.000 0.248 38 E C -1.723 175.025 176.600 0.248 0.000 0.899 38 E CA -1.205 55.327 56.400 0.220 0.000 0.764 38 E CB 1.919 31.894 29.700 0.458 0.000 1.227 38 E HN -0.747 7.507 8.360 0.029 0.123 0.421 39 K N 8.243 128.739 120.400 0.160 0.000 2.263 39 K HA 0.221 4.778 4.320 0.128 -0.159 0.282 39 K C -0.517 176.173 176.600 0.149 0.000 1.089 39 K CA -0.127 56.239 56.287 0.131 0.000 0.907 39 K CB 0.395 32.937 32.500 0.070 0.000 1.148 39 K HN 0.473 8.795 8.250 0.120 0.000 0.470 40 K N 7.314 127.835 120.400 0.201 0.000 2.413 40 K HA 0.293 4.656 4.320 0.072 0.000 0.257 40 K C -1.629 175.013 176.600 0.069 0.000 0.946 40 K CA -0.995 55.370 56.287 0.129 0.000 0.823 40 K CB 2.870 35.444 32.500 0.125 0.000 1.109 40 K HN 0.873 9.274 8.250 0.251 0.000 0.427 41 K N 3.166 123.573 120.400 0.012 0.000 2.281 41 K HA 0.677 5.055 4.320 -0.077 -0.105 0.242 41 K C -0.263 176.281 176.600 -0.094 0.000 0.971 41 K CA -1.856 54.403 56.287 -0.047 0.000 0.834 41 K CB 2.760 35.254 32.500 -0.009 0.000 1.181 41 K HN 0.255 8.515 8.250 0.016 0.000 0.435 42 T N -2.757 111.666 114.554 -0.218 0.000 2.874 42 T HA 0.064 4.602 4.350 -0.116 -0.257 0.281 42 T C 0.888 175.556 174.700 -0.053 0.000 0.994 42 T CA -0.942 61.021 62.100 -0.228 0.000 1.015 42 T CB 2.177 70.650 68.868 -0.658 0.000 1.028 42 T HN 0.111 8.165 8.240 -0.310 0.000 0.523 43 K N 0.829 121.292 120.400 0.106 0.000 2.437 43 K HA -0.152 4.183 4.320 0.025 0.000 0.277 43 K C -0.065 176.672 176.600 0.228 0.000 1.073 43 K CA 0.607 56.970 56.287 0.127 0.000 1.105 43 K CB -0.283 32.291 32.500 0.123 0.000 0.881 43 K HN -0.060 8.412 8.250 0.122 -0.148 0.475 44 K N 3.508 123.926 120.400 0.030 0.000 2.524 44 K HA -0.223 4.219 4.320 0.204 0.000 0.279 44 K C -0.481 176.143 176.600 0.041 0.000 0.993 44 K CA 0.702 56.997 56.287 0.013 0.000 1.030 44 K CB 0.273 32.518 32.500 -0.425 0.000 0.891 44 K HN -0.066 8.126 8.250 -0.097 0.000 0.488 45 V N 5.140 125.115 119.914 0.101 0.000 2.427 45 V HA 0.132 4.207 4.120 -0.075 0.000 0.286 45 V C -0.749 175.325 176.094 -0.034 0.000 1.034 45 V CA -0.719 61.555 62.300 -0.043 0.000 0.893 45 V CB 2.146 33.844 31.823 -0.207 0.000 0.982 45 V HN -0.256 8.069 8.190 0.226 0.000 0.452 46 D N 4.038 124.405 120.400 -0.055 0.000 2.349 46 D HA -0.229 4.399 4.640 -0.019 0.000 0.239 46 D C -0.025 176.259 176.300 -0.026 0.000 1.315 46 D CA 1.245 55.224 54.000 -0.035 0.000 0.937 46 D CB 1.045 41.820 40.800 -0.042 0.000 1.133 46 D HN 0.177 8.504 8.370 -0.073 0.000 0.489 47 N N -1.257 117.434 118.700 -0.014 0.000 2.206 47 N HA -0.394 4.672 4.740 0.010 -0.320 0.283 47 N C -1.314 174.184 175.510 -0.020 0.000 1.385 47 N CA 1.511 54.557 53.050 -0.006 0.000 1.002 47 N CB -0.269 38.214 38.487 -0.007 0.000 1.423 47 N HN 0.228 8.600 8.380 -0.014 0.000 0.488 48 E N 1.135 121.320 120.200 -0.024 0.000 2.343 48 E HA -0.012 4.315 4.350 -0.038 0.000 0.286 48 E C -1.534 175.042 176.600 -0.040 0.000 0.915 48 E CA -1.390 54.981 56.400 -0.048 0.000 0.784 48 E CB 2.064 31.706 29.700 -0.097 0.000 1.251 48 E HN -0.822 7.533 8.360 -0.008 0.000 0.407 49 L N 2.419 123.625 121.223 -0.028 0.000 2.027 49 L HA -0.057 4.290 4.340 0.010 0.000 0.206 49 L C 0.043 176.894 176.870 -0.032 0.000 1.074 49 L CA 1.476 56.310 54.840 -0.011 0.000 0.745 49 L CB 0.020 42.078 42.059 -0.001 0.000 0.898 49 L HN 0.250 8.464 8.230 -0.026 0.000 0.433 50 N N -3.177 115.483 118.700 -0.067 0.000 2.955 50 N HA 0.311 5.119 4.740 -0.074 -0.113 0.242 50 N C -2.514 172.868 175.510 -0.214 0.000 1.123 50 N CA -2.607 50.383 53.050 -0.099 0.000 0.949 50 N CB 0.247 38.695 38.487 -0.065 0.000 1.214 50 N HN -0.200 8.142 8.380 -0.064 0.000 0.504 51 P HA -0.067 4.255 4.420 -0.517 -0.212 0.271 51 P C -1.654 175.116 177.300 -0.885 0.000 1.216 51 P CA -0.543 62.132 63.100 -0.708 0.000 0.771 51 P CB 1.118 32.202 31.700 -1.027 0.000 0.864 52 V N 1.453 120.948 119.914 -0.698 0.000 2.304 52 V HA 0.148 4.067 4.120 -0.334 0.000 0.278 52 V C -0.624 175.250 176.094 -0.367 0.000 1.018 52 V CA -0.547 61.499 62.300 -0.424 0.000 0.814 52 V CB 0.963 32.664 31.823 -0.203 0.000 1.021 52 V HN 0.020 7.855 8.190 -0.592 0.000 0.440 53 W N 4.129 125.429 121.300 0.000 0.000 2.525 53 W HA 0.020 4.674 4.660 -0.010 0.000 0.288 53 W C -0.188 176.330 176.519 -0.002 0.000 1.200 53 W CA 0.759 58.102 57.345 -0.003 0.000 1.349 53 W CB 0.921 30.382 29.460 0.002 0.000 1.102 53 W HN 0.142 8.345 8.180 0.038 0.000 0.558 54 N N -3.665 115.181 118.700 0.243 0.000 2.707 54 N HA -0.478 4.417 4.740 0.134 -0.075 0.253 54 N C -1.276 174.304 175.510 0.118 0.000 0.998 54 N CA 0.674 53.807 53.050 0.138 0.000 0.751 54 N CB -1.757 36.773 38.487 0.072 0.000 0.920 54 N HN -0.029 8.422 8.380 0.294 0.106 0.539 55 E N -3.128 117.156 120.200 0.140 0.000 2.281 55 E HA 0.248 4.637 4.350 0.065 0.000 0.257 55 E C -2.129 174.500 176.600 0.048 0.000 0.971 55 E CA -2.099 54.351 56.400 0.083 0.000 0.839 55 E CB 3.836 33.586 29.700 0.084 0.000 1.238 55 E HN -0.389 8.083 8.360 0.193 0.004 0.412 56 I N -0.077 120.503 120.570 0.016 0.000 2.498 56 I HA 0.085 4.263 4.170 0.013 0.000 0.290 56 I C -0.934 175.160 176.117 -0.039 0.000 1.032 56 I CA -1.272 60.027 61.300 -0.001 0.000 1.073 56 I CB 1.742 39.740 38.000 -0.003 0.000 1.251 56 I HN 0.048 8.264 8.210 0.010 0.000 0.426 57 L N 6.139 127.334 121.223 -0.046 0.000 2.330 57 L HA 0.436 4.666 4.340 -0.183 0.000 0.271 57 L C -1.155 175.607 176.870 -0.180 0.000 1.013 57 L CA -1.272 53.485 54.840 -0.139 0.000 0.816 57 L CB 2.663 44.671 42.059 -0.085 0.000 1.287 57 L HN 0.036 8.157 8.230 -0.008 0.105 0.435 58 E N -1.171 118.789 120.200 -0.401 0.000 2.340 58 E HA 0.419 4.848 4.350 -0.107 -0.144 0.273 58 E C -1.475 174.766 176.600 -0.598 0.000 0.891 58 E CA -1.450 54.769 56.400 -0.302 0.000 0.757 58 E CB 3.903 33.505 29.700 -0.163 0.000 1.231 58 E HN 0.123 8.165 8.360 -0.531 0.000 0.439 59 F N -0.710 119.243 119.950 0.004 0.000 2.557 59 F HA 0.228 4.789 4.527 0.057 0.000 0.316 59 F C -1.507 174.332 175.800 0.065 0.000 1.141 59 F CA -0.853 57.177 58.000 0.050 0.000 0.922 59 F CB 3.664 42.715 39.000 0.086 0.000 1.194 59 F HN 0.003 8.379 8.300 0.126 0.000 0.443 60 D N 4.650 125.183 120.400 0.221 0.000 2.277 60 D HA 0.160 4.876 4.640 0.126 0.000 0.249 60 D C -0.218 176.196 176.300 0.189 0.000 1.134 60 D CA -0.095 53.997 54.000 0.154 0.000 0.863 60 D CB 0.414 41.269 40.800 0.092 0.000 1.143 60 D HN 0.231 8.723 8.370 0.203 0.000 0.458 61 L N 3.090 124.414 121.223 0.168 0.000 2.463 61 L HA 0.126 4.583 4.340 0.195 0.000 0.219 61 L C 0.238 177.171 176.870 0.106 0.000 1.088 61 L CA 0.295 55.237 54.840 0.169 0.000 0.849 61 L CB 0.824 43.002 42.059 0.198 0.000 1.012 61 L HN 0.475 8.693 8.230 0.142 0.096 0.468 62 R N -5.052 115.498 120.500 0.083 0.000 3.261 62 R HA -0.345 4.024 4.340 0.048 0.000 0.257 62 R C -0.473 175.858 176.300 0.050 0.000 1.014 62 R CA 0.578 56.712 56.100 0.056 0.000 0.681 62 R CB -3.592 26.737 30.300 0.048 0.000 1.155 62 R HN -0.271 8.288 8.270 0.086 -0.237 0.424 63 G N -4.846 103.987 108.800 0.055 0.000 2.184 63 G HA2 -0.344 3.643 3.960 0.046 0.000 0.264 63 G HA3 -0.344 3.638 3.960 0.038 0.000 0.264 63 G C -0.051 174.886 174.900 0.061 0.000 0.975 63 G CA 0.308 45.437 45.100 0.049 0.000 0.642 63 G HN 0.171 8.350 8.290 0.059 0.147 0.536 64 I N 1.503 122.119 120.570 0.077 0.000 2.291 64 I HA 0.199 4.403 4.170 0.056 0.000 0.292 64 I C -1.213 174.976 176.117 0.120 0.000 1.064 64 I CA -4.263 57.084 61.300 0.078 0.000 1.269 64 I CB -1.161 36.877 38.000 0.063 0.000 1.418 64 I HN -0.947 7.108 8.210 0.083 0.205 0.485 65 P HA 0.041 4.644 4.420 0.305 0.000 0.282 65 P C -1.495 175.821 177.300 0.027 0.000 1.286 65 P CA -0.814 62.374 63.100 0.147 0.000 0.777 65 P CB 1.021 32.783 31.700 0.103 0.000 1.184 66 L N -3.701 117.417 121.223 -0.175 0.000 2.365 66 L HA 0.178 4.446 4.340 -0.120 0.000 0.267 66 L C -0.501 176.186 176.870 -0.305 0.000 1.033 66 L CA -0.958 53.706 54.840 -0.293 0.000 0.802 66 L CB 2.059 43.734 42.059 -0.640 0.000 1.267 66 L HN -0.153 7.937 8.230 -0.233 0.000 0.457 67 D N -2.825 117.403 120.400 -0.288 0.000 2.643 67 D HA 0.153 4.423 4.640 -0.616 0.000 0.283 67 D C 0.155 176.256 176.300 -0.332 0.000 1.242 67 D CA -1.429 52.340 54.000 -0.386 0.000 0.863 67 D CB 1.713 42.397 40.800 -0.193 0.000 1.382 67 D HN -0.140 8.104 8.370 -0.209 0.000 0.444 68 F N -2.705 117.222 119.950 -0.038 0.000 2.583 68 F HA -0.124 4.384 4.527 -0.031 0.000 0.297 68 F C 0.737 176.521 175.800 -0.028 0.000 1.131 68 F CA 1.824 59.806 58.000 -0.030 0.000 1.467 68 F CB -0.157 38.831 39.000 -0.021 0.000 1.097 68 F HN 0.151 8.021 8.300 -0.716 0.000 0.586 69 S N -2.818 112.935 115.700 0.088 0.000 2.492 69 S HA -0.002 4.502 4.470 0.057 0.000 0.218 69 S C -0.228 174.370 174.600 -0.003 0.000 1.016 69 S CA 0.226 58.450 58.200 0.041 0.000 0.916 69 S CB 0.549 63.763 63.200 0.022 0.000 0.791 69 S HN -0.389 7.971 8.310 0.032 -0.031 0.513 70 S N 1.621 117.310 115.700 -0.018 0.000 2.564 70 S HA -0.013 4.439 4.470 -0.031 0.000 0.278 70 S C -1.548 173.087 174.600 0.058 0.000 1.333 70 S CA 1.665 59.874 58.200 0.014 0.000 1.048 70 S CB 0.478 63.708 63.200 0.051 0.000 0.900 70 S HN -0.401 7.751 8.310 -0.040 0.134 0.505 71 S N -0.208 115.563 115.700 0.119 0.000 2.588 71 S HA 0.187 4.833 4.470 0.032 -0.157 0.269 71 S C -2.162 172.523 174.600 0.142 0.000 1.157 71 S CA -0.941 57.302 58.200 0.073 0.000 0.824 71 S CB 2.984 66.185 63.200 0.002 0.000 1.126 71 S HN -0.200 8.185 8.310 0.125 0.000 0.464 72 L N 0.562 121.793 121.223 0.014 0.000 2.317 72 L HA 0.249 4.660 4.340 0.119 0.000 0.281 72 L C -1.242 175.601 176.870 -0.046 0.000 1.024 72 L CA -1.049 53.785 54.840 -0.010 0.000 0.810 72 L CB 3.724 45.698 42.059 -0.141 0.000 1.240 72 L HN 0.701 8.782 8.230 -0.063 0.112 0.427 73 G N 4.673 113.451 108.800 -0.036 0.000 2.384 73 G HA2 0.562 4.495 3.960 -0.045 0.000 0.316 73 G HA3 0.562 4.500 3.960 -0.037 0.000 0.316 73 G C -2.048 172.823 174.900 -0.048 0.000 1.160 73 G CA -0.866 44.208 45.100 -0.043 0.000 0.936 73 G HN -0.089 8.186 8.290 -0.023 0.000 0.455 74 I N 6.868 127.408 120.570 -0.050 0.000 2.354 74 I HA 0.402 4.672 4.170 -0.055 -0.133 0.286 74 I C -1.778 174.319 176.117 -0.034 0.000 1.007 74 I CA -2.906 58.364 61.300 -0.050 0.000 1.167 74 I CB 0.387 38.354 38.000 -0.055 0.000 1.320 74 I HN 0.563 8.743 8.210 -0.049 0.000 0.458 75 I N 7.596 128.146 120.570 -0.033 0.000 2.418 75 I HA 0.260 4.426 4.170 -0.007 0.000 0.287 75 I C -1.461 174.649 176.117 -0.012 0.000 1.008 75 I CA -0.919 60.373 61.300 -0.015 0.000 1.104 75 I CB 2.305 40.300 38.000 -0.008 0.000 1.264 75 I HN -0.032 8.153 8.210 -0.042 0.000 0.438 76 V N 8.221 128.142 119.914 0.012 0.000 2.409 76 V HA 0.575 4.923 4.120 0.024 -0.215 0.291 76 V C -1.308 174.824 176.094 0.064 0.000 1.020 76 V CA -1.131 61.193 62.300 0.040 0.000 0.848 76 V CB 1.798 33.663 31.823 0.070 0.000 0.990 76 V HN 0.955 9.155 8.190 0.017 0.000 0.430 77 K N 5.459 125.908 120.400 0.083 0.000 2.399 77 K HA 0.522 4.888 4.320 0.077 0.000 0.260 77 K C -2.590 174.084 176.600 0.124 0.000 1.049 77 K CA -2.447 53.891 56.287 0.085 0.000 0.890 77 K CB 4.078 36.613 32.500 0.059 0.000 1.430 77 K HN -0.466 7.838 8.250 0.090 0.000 0.459 78 D N -0.429 120.036 120.400 0.109 0.000 2.313 78 D HA 0.287 5.163 4.640 0.170 -0.134 0.239 78 D C 1.661 178.051 176.300 0.149 0.000 1.142 78 D CA -1.527 52.555 54.000 0.137 0.000 0.847 78 D CB 0.585 41.449 40.800 0.105 0.000 1.082 78 D HN 0.362 8.780 8.370 0.081 0.000 0.480 79 F N 9.368 129.352 119.950 0.057 0.000 2.043 79 F HA -0.379 4.173 4.527 0.041 0.000 0.297 79 F C 1.117 176.936 175.800 0.032 0.000 1.118 79 F CA 3.779 61.805 58.000 0.045 0.000 1.202 79 F CB 0.547 39.578 39.000 0.052 0.000 0.965 79 F HN 0.925 9.338 8.300 0.350 0.097 0.482 80 E N -4.040 116.259 120.200 0.164 0.000 2.279 80 E HA -0.327 4.057 4.350 0.057 0.000 0.205 80 E C -0.163 176.406 176.600 -0.052 0.000 1.028 80 E CA 2.250 58.678 56.400 0.048 0.000 0.830 80 E CB 0.221 29.961 29.700 0.067 0.000 0.736 80 E HN -0.208 8.435 8.360 0.284 -0.113 0.478 81 T N -3.364 111.163 114.554 -0.045 0.000 2.772 81 T HA 0.191 4.508 4.350 -0.056 0.000 0.288 81 T C -1.106 173.534 174.700 -0.100 0.000 0.994 81 T CA -0.885 61.184 62.100 -0.052 0.000 0.951 81 T CB 0.626 69.495 68.868 0.002 0.000 0.933 81 T HN -0.275 7.851 8.240 -0.001 0.114 0.447 82 I N 5.220 125.713 120.570 -0.128 0.000 3.196 82 I HA -0.048 4.041 4.170 -0.136 0.000 0.248 82 I C 1.330 177.403 176.117 -0.073 0.000 1.105 82 I CA 0.498 61.717 61.300 -0.134 0.000 1.482 82 I CB 0.591 38.477 38.000 -0.189 0.000 1.400 82 I HN 0.085 8.225 8.210 -0.116 0.000 0.464 83 G N -0.940 107.824 108.800 -0.061 0.000 2.414 83 G HA2 -0.240 3.699 3.960 -0.035 0.000 0.215 83 G HA3 -0.240 3.700 3.960 -0.034 0.000 0.215 83 G C -0.376 174.510 174.900 -0.024 0.000 1.188 83 G CA 0.074 45.152 45.100 -0.037 0.000 0.783 83 G HN 0.121 8.368 8.290 -0.072 0.000 0.537 84 Q N -0.398 119.391 119.800 -0.019 0.000 2.410 84 Q HA -0.259 4.078 4.340 -0.004 0.000 0.329 84 Q C -0.406 175.591 176.000 -0.004 0.000 1.211 84 Q CA 0.245 56.044 55.803 -0.007 0.000 1.015 84 Q CB 0.542 29.281 28.738 0.002 0.000 1.276 84 Q HN 0.041 8.296 8.270 -0.024 0.000 0.436 85 N N -1.920 116.781 118.700 0.001 0.000 2.410 85 N HA -0.152 4.588 4.740 0.000 0.000 0.231 85 N C -0.645 174.871 175.510 0.010 0.000 1.172 85 N CA 0.060 53.112 53.050 0.003 0.000 0.849 85 N CB -0.213 38.276 38.487 0.003 0.000 1.116 85 N HN 0.096 8.478 8.380 0.003 0.000 0.485 86 K N 0.926 121.334 120.400 0.013 0.000 2.338 86 K HA -0.065 4.269 4.320 0.024 0.000 0.290 86 K C -1.538 175.078 176.600 0.026 0.000 1.069 86 K CA 0.158 56.459 56.287 0.023 0.000 0.941 86 K CB 0.072 32.591 32.500 0.031 0.000 1.023 86 K HN -0.365 7.767 8.250 0.009 0.123 0.477 87 L N 4.312 125.551 121.223 0.027 0.000 2.381 87 L HA 0.314 4.674 4.340 0.033 0.000 0.274 87 L C -1.082 175.810 176.870 0.037 0.000 0.988 87 L CA -0.619 54.239 54.840 0.030 0.000 0.824 87 L CB 2.314 44.385 42.059 0.021 0.000 1.263 87 L HN 0.171 8.417 8.230 0.026 0.000 0.410 88 I N 4.045 124.644 120.570 0.048 0.000 2.339 88 I HA -0.057 4.143 4.170 0.051 0.000 0.245 88 I C 0.255 176.400 176.117 0.047 0.000 1.096 88 I CA 1.331 62.664 61.300 0.054 0.000 1.408 88 I CB 0.886 38.930 38.000 0.074 0.000 1.092 88 I HN -0.131 8.110 8.210 0.051 0.000 0.423 89 G N -4.917 103.909 108.800 0.043 0.000 2.338 89 G HA2 0.211 4.256 3.960 0.028 0.000 0.295 89 G HA3 0.211 4.195 3.960 0.040 0.000 0.295 89 G C -3.065 171.851 174.900 0.026 0.000 1.461 89 G CA 0.210 45.330 45.100 0.034 0.000 0.817 89 G HN -0.434 7.882 8.290 0.044 0.000 0.556 90 T N -3.447 111.118 114.554 0.018 0.000 2.778 90 T HA 0.971 5.442 4.350 0.004 -0.118 0.293 90 T C -2.067 172.634 174.700 0.002 0.000 1.144 90 T CA -2.505 59.599 62.100 0.006 0.000 1.010 90 T CB 3.426 72.294 68.868 0.000 0.000 1.325 90 T HN 0.285 8.537 8.240 0.018 -0.001 0.515 91 A N -1.614 121.200 122.820 -0.011 0.000 2.573 91 A HA 0.361 4.674 4.320 -0.013 0.000 0.299 91 A C -2.519 175.041 177.584 -0.040 0.000 1.060 91 A CA 0.724 52.749 52.037 -0.018 0.000 0.736 91 A CB 2.511 21.504 19.000 -0.011 0.000 1.280 91 A HN 0.545 8.685 8.150 -0.017 0.000 0.401 92 T N 4.477 119.004 114.554 -0.045 0.000 2.779 92 T HA 0.609 5.090 4.350 -0.067 -0.171 0.280 92 T C -0.657 173.981 174.700 -0.102 0.000 0.987 92 T CA -0.529 61.533 62.100 -0.063 0.000 0.966 92 T CB 1.564 70.406 68.868 -0.043 0.000 0.933 92 T HN -0.020 8.199 8.240 -0.034 0.000 0.442 93 V N 8.118 127.935 119.914 -0.161 0.000 2.318 93 V HA 0.089 4.030 4.120 -0.297 0.000 0.271 93 V C -1.448 174.514 176.094 -0.219 0.000 1.030 93 V CA -2.365 59.759 62.300 -0.294 0.000 0.844 93 V CB -0.191 31.333 31.823 -0.498 0.000 1.015 93 V HN 0.679 8.785 8.190 -0.140 0.000 0.460 94 A N 8.908 131.640 122.820 -0.146 0.000 2.444 94 A HA 0.108 4.402 4.320 -0.043 0.000 0.287 94 A C 0.485 178.038 177.584 -0.052 0.000 1.195 94 A CA -0.063 51.938 52.037 -0.059 0.000 0.858 94 A CB -0.394 18.606 19.000 -0.000 0.000 1.117 94 A HN 0.700 8.770 8.150 -0.134 0.000 0.521 95 L N 4.497 125.687 121.223 -0.056 0.000 2.610 95 L HA -0.208 4.112 4.340 -0.034 0.000 0.232 95 L C 1.359 178.196 176.870 -0.055 0.000 1.149 95 L CA 0.829 55.633 54.840 -0.060 0.000 0.872 95 L CB -1.012 40.986 42.059 -0.102 0.000 0.992 95 L HN -0.154 8.050 8.230 -0.044 0.000 0.447 96 K N -1.746 118.650 120.400 -0.006 0.000 2.286 96 K HA -0.381 3.886 4.320 -0.087 0.000 0.203 96 K C 1.040 177.675 176.600 0.058 0.000 1.045 96 K CA 2.702 59.009 56.287 0.033 0.000 0.935 96 K CB -1.021 31.592 32.500 0.188 0.000 0.737 96 K HN 0.063 8.229 8.250 0.013 0.092 0.460 97 D N -2.009 118.437 120.400 0.076 0.000 2.213 97 D HA -0.086 4.616 4.640 0.104 0.000 0.205 97 D C 0.862 177.202 176.300 0.067 0.000 0.961 97 D CA 1.627 55.685 54.000 0.097 0.000 0.853 97 D CB 0.210 41.094 40.800 0.140 0.000 0.967 97 D HN -0.784 7.582 8.370 0.079 0.051 0.496 98 L N -3.799 117.453 121.223 0.048 0.000 2.313 98 L HA -0.061 4.340 4.340 0.103 0.000 0.214 98 L C 0.759 177.605 176.870 -0.040 0.000 1.119 98 L CA 0.685 55.557 54.840 0.053 0.000 0.809 98 L CB 0.071 42.178 42.059 0.079 0.000 0.933 98 L HN -0.476 7.667 8.230 0.044 0.114 0.449 99 T N -2.659 111.770 114.554 -0.207 0.000 2.854 99 T HA -0.226 3.700 4.350 -0.706 0.000 0.336 99 T C -0.247 174.400 174.700 -0.089 0.000 1.095 99 T CA 1.040 62.929 62.100 -0.351 0.000 1.118 99 T CB 0.766 69.382 68.868 -0.420 0.000 1.025 99 T HN -0.498 7.604 8.240 -0.167 0.038 0.549 100 G N 0.091 108.882 108.800 -0.015 0.000 2.350 100 G HA2 -0.149 3.835 3.960 0.040 0.000 0.282 100 G HA3 -0.149 3.885 3.960 0.123 0.000 0.282 100 G C -2.434 172.583 174.900 0.194 0.000 1.314 100 G CA -0.499 44.662 45.100 0.101 0.000 0.915 100 G HN -0.455 7.768 8.290 -0.112 0.000 0.499 101 D N -0.417 120.058 120.400 0.124 0.000 2.440 101 D HA 0.178 4.886 4.640 0.113 0.000 0.216 101 D C -0.846 175.480 176.300 0.044 0.000 1.150 101 D CA 0.341 54.394 54.000 0.088 0.000 0.832 101 D CB 0.856 41.688 40.800 0.053 0.000 0.992 101 D HN 0.125 8.551 8.370 0.094 0.000 0.502 102 Q N -1.489 118.342 119.800 0.052 0.000 2.271 102 Q HA 0.186 4.502 4.340 -0.039 0.000 0.268 102 Q C -1.137 174.849 176.000 -0.024 0.000 1.021 102 Q CA -1.159 54.641 55.803 -0.004 0.000 0.802 102 Q CB 2.787 31.532 28.738 0.011 0.000 1.282 102 Q HN -0.442 7.827 8.270 0.113 0.068 0.431 103 S N 4.227 119.856 115.700 -0.118 0.000 2.711 103 S HA -0.342 4.129 4.470 -0.294 -0.178 0.320 103 S C 0.040 174.630 174.600 -0.017 0.000 1.240 103 S CA 1.285 59.399 58.200 -0.143 0.000 1.034 103 S CB 0.435 63.558 63.200 -0.129 0.000 0.741 103 S HN 0.272 8.504 8.310 -0.131 0.000 0.496 104 R N 6.863 127.389 120.500 0.043 0.000 2.518 104 R HA 0.209 4.573 4.340 0.039 0.000 0.287 104 R C -2.321 174.029 176.300 0.084 0.000 1.135 104 R CA -0.040 56.106 56.100 0.076 0.000 0.967 104 R CB 3.279 33.650 30.300 0.119 0.000 1.212 104 R HN -0.204 8.091 8.270 0.040 0.000 0.422 105 S N 4.655 120.380 115.700 0.042 0.000 2.594 105 S HA 0.597 5.289 4.470 0.076 -0.176 0.322 105 S C -0.509 174.090 174.600 -0.001 0.000 1.085 105 S CA -0.882 57.343 58.200 0.040 0.000 1.116 105 S CB 0.720 63.935 63.200 0.025 0.000 0.979 105 S HN 0.285 8.608 8.310 0.022 0.000 0.465 106 L N 4.642 125.851 121.223 -0.024 0.000 2.272 106 L HA 0.462 4.710 4.340 -0.153 0.000 0.289 106 L C -1.857 174.837 176.870 -0.293 0.000 1.032 106 L CA -3.207 51.514 54.840 -0.199 0.000 0.810 106 L CB 1.253 43.107 42.059 -0.341 0.000 1.205 106 L HN -0.202 8.060 8.230 0.055 0.000 0.422 107 P HA -0.006 4.400 4.420 -0.022 0.000 0.269 107 P C -1.424 175.751 177.300 -0.207 0.000 1.263 107 P CA -0.495 62.529 63.100 -0.127 0.000 0.813 107 P CB -0.265 31.393 31.700 -0.070 0.000 0.868 108 Y N 6.541 126.852 120.300 0.018 0.000 2.518 108 Y HA 0.025 4.585 4.550 0.017 0.000 0.344 108 Y C -1.033 174.882 175.900 0.024 0.000 0.982 108 Y CA -0.527 57.584 58.100 0.018 0.000 1.234 108 Y CB -0.343 38.125 38.460 0.013 0.000 1.114 108 Y HN 0.679 9.078 8.280 0.198 0.000 0.515 109 K N 1.559 122.033 120.400 0.123 0.000 2.395 109 K HA 0.450 4.836 4.320 0.109 0.000 0.245 109 K C -0.675 175.976 176.600 0.084 0.000 1.017 109 K CA -2.002 54.341 56.287 0.094 0.000 0.852 109 K CB 3.055 35.590 32.500 0.057 0.000 1.311 109 K HN -0.064 8.230 8.250 0.074 0.000 0.452 110 L N -3.563 117.703 121.223 0.071 0.000 3.898 110 L HA -0.427 3.946 4.340 0.055 0.000 0.407 110 L C -0.908 176.001 176.870 0.066 0.000 1.207 110 L CA 0.758 55.634 54.840 0.060 0.000 0.931 110 L CB -2.037 40.050 42.059 0.047 0.000 2.014 110 L HN 0.150 8.598 8.230 0.071 -0.175 0.858 111 I N -0.327 120.289 120.570 0.077 0.000 2.452 111 I HA -0.109 4.103 4.170 0.071 0.000 0.287 111 I C -0.118 176.031 176.117 0.053 0.000 1.079 111 I CA 0.279 61.620 61.300 0.068 0.000 1.387 111 I CB 0.444 38.485 38.000 0.067 0.000 1.404 111 I HN -0.804 7.434 8.210 0.084 0.022 0.522 112 S N 6.805 122.532 115.700 0.044 0.000 2.474 112 S HA 0.143 4.770 4.470 0.040 -0.133 0.276 112 S C -0.581 174.039 174.600 0.032 0.000 1.227 112 S CA 0.492 58.714 58.200 0.037 0.000 1.050 112 S CB 0.522 63.741 63.200 0.032 0.000 0.939 112 S HN 0.256 8.592 8.310 0.044 0.000 0.490 113 L N 6.797 128.041 121.223 0.035 0.000 2.326 113 L HA 0.214 4.804 4.340 0.026 -0.234 0.278 113 L C -0.525 176.361 176.870 0.027 0.000 1.092 113 L CA -0.679 54.180 54.840 0.032 0.000 0.810 113 L CB 0.864 42.948 42.059 0.042 0.000 1.153 113 L HN 0.157 8.412 8.230 0.040 0.000 0.439 114 L N 0.750 121.985 121.223 0.020 0.000 2.346 114 L HA 0.584 5.123 4.340 0.019 -0.187 0.274 114 L C 0.192 177.072 176.870 0.017 0.000 1.007 114 L CA -2.048 52.802 54.840 0.017 0.000 0.818 114 L CB 1.669 43.735 42.059 0.012 0.000 1.284 114 L HN 0.242 8.523 8.230 0.017 -0.041 0.424 115 N N 1.753 120.463 118.700 0.017 0.000 2.285 115 N HA -0.053 4.698 4.740 0.020 0.000 0.262 115 N C 1.462 176.979 175.510 0.012 0.000 1.299 115 N CA -0.983 52.077 53.050 0.017 0.000 0.930 115 N CB 0.314 38.811 38.487 0.017 0.000 1.157 115 N HN -0.285 8.106 8.380 0.017 0.000 0.532 116 E N -2.295 117.911 120.200 0.011 0.000 2.401 116 E HA -0.244 4.109 4.350 0.005 0.000 0.199 116 E C 0.345 176.948 176.600 0.005 0.000 1.023 116 E CA 2.555 58.959 56.400 0.007 0.000 0.859 116 E CB -0.889 28.815 29.700 0.006 0.000 0.780 116 E HN 0.461 8.829 8.360 0.013 0.000 0.523 117 K N -2.959 117.444 120.400 0.007 0.000 2.334 117 K HA 0.039 4.361 4.320 0.004 0.000 0.195 117 K C 0.285 176.888 176.600 0.005 0.000 1.045 117 K CA -0.458 55.833 56.287 0.005 0.000 1.004 117 K CB 0.409 32.913 32.500 0.006 0.000 0.837 117 K HN -0.641 7.680 8.250 0.009 -0.066 0.510 118 G N -0.392 108.412 108.800 0.007 0.000 2.131 118 G HA2 -0.362 3.602 3.960 0.007 0.000 0.201 118 G HA3 -0.362 3.601 3.960 0.005 0.000 0.201 118 G C -0.716 174.189 174.900 0.008 0.000 1.000 118 G CA -0.182 44.922 45.100 0.006 0.000 0.680 118 G HN -0.252 8.008 8.290 0.008 0.034 0.514 119 Q N 0.089 119.896 119.800 0.010 0.000 2.256 119 Q HA 0.237 4.584 4.340 0.010 0.000 0.257 119 Q C -0.436 175.573 176.000 0.015 0.000 0.936 119 Q CA -2.095 53.715 55.803 0.011 0.000 0.903 119 Q CB 1.649 30.393 28.738 0.011 0.000 1.263 119 Q HN -0.141 8.509 8.270 0.010 -0.374 0.440 120 D N 4.122 124.531 120.400 0.015 0.000 2.536 120 D HA -0.248 4.516 4.640 0.020 -0.112 0.260 120 D C 0.833 177.146 176.300 0.020 0.000 1.270 120 D CA 1.069 55.080 54.000 0.018 0.000 0.934 120 D CB -1.176 39.635 40.800 0.018 0.000 1.129 120 D HN 0.412 8.790 8.370 0.014 0.000 0.533 121 T N 0.042 114.611 114.554 0.024 0.000 2.995 121 T HA -0.212 4.152 4.350 0.024 0.000 0.269 121 T C 1.568 176.285 174.700 0.028 0.000 1.091 121 T CA 0.675 62.791 62.100 0.027 0.000 1.128 121 T CB 0.366 69.254 68.868 0.032 0.000 0.891 121 T HN 0.524 8.779 8.240 0.025 0.000 0.492 122 G N 0.425 109.242 108.800 0.029 0.000 2.141 122 G HA2 -0.399 3.577 3.960 0.027 0.000 0.231 122 G HA3 -0.399 3.577 3.960 0.026 0.000 0.231 122 G C -1.349 173.572 174.900 0.035 0.000 0.984 122 G CA -0.272 44.846 45.100 0.029 0.000 0.660 122 G HN 0.055 8.322 8.290 0.028 0.040 0.525 123 A N 0.061 122.906 122.820 0.041 0.000 2.324 123 A HA 0.502 5.026 4.320 0.049 -0.175 0.330 123 A C -1.687 175.931 177.584 0.056 0.000 1.165 123 A CA -1.102 50.966 52.037 0.051 0.000 0.813 123 A CB 2.446 21.483 19.000 0.062 0.000 1.197 123 A HN -0.785 7.341 8.150 0.040 0.049 0.484 124 T N -0.968 113.624 114.554 0.063 0.000 2.876 124 T HA 1.097 5.759 4.350 0.064 -0.273 0.289 124 T C -1.354 173.400 174.700 0.091 0.000 1.014 124 T CA -2.718 59.422 62.100 0.068 0.000 0.986 124 T CB 3.149 72.051 68.868 0.057 0.000 1.021 124 T HN 0.738 9.015 8.240 0.062 0.000 0.458 125 I N 2.661 123.289 120.570 0.098 0.000 2.619 125 I HA 0.478 4.861 4.170 0.151 -0.122 0.292 125 I C -2.663 173.524 176.117 0.116 0.000 1.100 125 I CA -1.825 59.553 61.300 0.129 0.000 1.043 125 I CB 3.597 41.681 38.000 0.140 0.000 1.239 125 I HN -0.204 8.057 8.210 0.084 0.000 0.420 126 D N 8.365 128.841 120.400 0.128 0.000 2.210 126 D HA 0.443 5.271 4.640 0.111 -0.121 0.249 126 D C -1.072 175.300 176.300 0.121 0.000 1.078 126 D CA -0.659 53.410 54.000 0.115 0.000 0.875 126 D CB 1.582 42.441 40.800 0.098 0.000 1.175 126 D HN -0.160 8.299 8.370 0.149 0.000 0.440 127 L N 0.310 121.608 121.223 0.126 0.000 2.472 127 L HA 0.497 5.049 4.340 0.102 -0.151 0.260 127 L C -1.991 174.973 176.870 0.155 0.000 0.963 127 L CA -0.797 54.115 54.840 0.119 0.000 0.829 127 L CB 4.789 46.900 42.059 0.086 0.000 1.348 127 L HN 0.915 9.120 8.230 0.142 0.110 0.408 128 V N 1.701 121.689 119.914 0.123 0.000 2.305 128 V HA 0.301 4.515 4.120 0.156 0.000 0.275 128 V C -0.995 175.171 176.094 0.120 0.000 1.020 128 V CA -0.513 61.860 62.300 0.123 0.000 0.811 128 V CB 0.516 32.382 31.823 0.071 0.000 1.031 128 V HN 0.135 8.383 8.190 0.097 0.000 0.439 129 I N 7.085 127.764 120.570 0.183 0.000 2.365 129 I HA 0.670 5.108 4.170 0.074 -0.223 0.291 129 I C -0.511 175.677 176.117 0.118 0.000 1.004 129 I CA -1.296 60.077 61.300 0.122 0.000 1.311 129 I CB 1.341 39.392 38.000 0.084 0.000 1.401 129 I HN -0.289 8.111 8.210 0.317 0.000 0.491 130 G N 5.089 113.935 108.800 0.076 0.000 2.626 130 G HA2 0.420 4.581 3.960 0.093 0.000 0.304 130 G HA3 0.420 4.408 3.960 0.047 0.000 0.304 130 G C -2.831 172.125 174.900 0.093 0.000 1.385 130 G CA -1.298 43.847 45.100 0.075 0.000 0.957 130 G HN 0.403 8.727 8.290 0.056 0.000 0.504 131 Y N 6.023 126.313 120.300 -0.016 0.000 2.352 131 Y HA 0.271 4.790 4.550 -0.051 0.000 0.326 131 Y C -2.345 173.546 175.900 -0.015 0.000 1.166 131 Y CA -1.394 56.688 58.100 -0.030 0.000 1.182 131 Y CB 3.020 41.462 38.460 -0.030 0.000 1.216 131 Y HN 0.171 8.571 8.280 0.200 0.000 0.474 132 D N 5.707 125.630 120.400 -0.795 0.000 2.686 132 D HA 0.468 4.700 4.640 -0.680 0.000 0.249 132 D C -2.531 173.268 176.300 -0.835 0.000 1.260 132 D CA -3.388 50.182 54.000 -0.718 0.000 0.910 132 D CB 3.444 44.080 40.800 -0.274 0.000 1.323 132 D HN -0.099 8.004 8.370 -0.445 0.000 0.561 133 P HA 0.164 4.495 4.420 -0.147 0.000 0.271 133 P C -1.603 175.620 177.300 -0.128 0.000 1.220 133 P CA -1.510 61.402 63.100 -0.314 0.000 0.768 133 P CB -0.474 31.128 31.700 -0.165 0.000 0.848 134 P HA -0.015 4.506 4.420 -0.020 -0.113 0.271 134 P C -1.418 175.878 177.300 -0.007 0.000 1.218 134 P CA -0.204 62.892 63.100 -0.007 0.000 0.780 134 P CB 0.541 32.259 31.700 0.031 0.000 0.901 135 S N 0.453 116.148 115.700 -0.009 0.000 2.570 135 S HA 0.172 4.642 4.470 0.001 0.000 0.286 135 S C -1.959 172.638 174.600 -0.005 0.000 1.143 135 S CA 0.202 58.398 58.200 -0.006 0.000 0.921 135 S CB 1.157 64.348 63.200 -0.014 0.000 1.108 135 S HN 0.555 8.754 8.310 -0.010 0.105 0.456 136 G N 5.033 113.832 108.800 -0.000 0.000 2.324 136 G HA2 -0.015 3.944 3.960 -0.002 0.000 0.293 136 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.293 136 G C -2.275 172.626 174.900 0.002 0.000 1.297 136 G CA -0.001 45.099 45.100 -0.000 0.000 0.853 136 G HN -0.168 8.123 8.290 0.002 0.000 0.535 137 P HA 0.042 4.464 4.420 0.003 0.000 0.216 137 P C 0.360 177.663 177.300 0.005 0.000 1.153 137 P CA 0.728 63.830 63.100 0.003 0.000 0.844 137 P CB 0.754 32.455 31.700 0.002 0.000 0.787 138 S N 0.187 115.890 115.700 0.005 0.000 2.498 138 S HA 0.009 4.483 4.470 0.006 0.000 0.314 138 S C -0.578 174.027 174.600 0.009 0.000 1.141 138 S CA -0.606 57.598 58.200 0.007 0.000 1.087 138 S CB -0.182 63.022 63.200 0.007 0.000 1.178 138 S HN -0.226 8.087 8.310 0.004 0.000 0.533 139 S N 5.148 120.853 115.700 0.010 0.000 2.499 139 S HA 0.209 4.687 4.470 0.014 0.000 0.279 139 S C -0.040 174.568 174.600 0.013 0.000 1.219 139 S CA -0.233 57.974 58.200 0.012 0.000 1.062 139 S CB 0.874 64.081 63.200 0.011 0.000 0.978 139 S HN -0.223 8.092 8.310 0.008 0.000 0.489 140 G N 0.000 108.810 108.800 0.016 0.000 5.446 140 G HA2 0.000 nan 3.960 nan 0.000 0.244 140 G HA3 0.000 3.970 3.960 0.017 0.000 0.244 140 G CA 0.000 45.110 45.100 0.016 0.000 0.502 140 G HN 0.000 8.301 8.290 0.019 0.000 0.925