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 2nuk_1_A DATA FIRST_RESID 47 DATA SEQUENCE LASIFVDVSS VEPGVQLTVK FLGKPIFIRR RTEADIELGR SVQLGQLVDT DATA SEQUENCE NARNANIDAG AEATDQNRTL DEAGEWLVMW GVCTHLGcVP IGGVSGDFGG DATA SEQUENCE WFCPcHGSHY DSAGRIRKGP APENLPIPLA KFIDETTIQL G 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 47 L HA 0.000 4.376 4.340 0.059 0.000 0.249 47 L C 0.000 176.925 176.870 0.092 0.000 1.165 47 L CA 0.000 54.885 54.840 0.075 0.000 0.813 47 L CB 0.000 42.110 42.059 0.085 0.000 0.961 48 A N -1.413 121.461 122.820 0.090 0.000 2.015 48 A HA -0.032 4.355 4.320 0.111 0.000 0.219 48 A C 0.048 177.756 177.584 0.206 0.000 1.163 48 A CA 0.876 52.989 52.037 0.127 0.000 0.646 48 A CB 0.288 19.345 19.000 0.095 0.000 0.806 48 A HN 0.296 8.493 8.150 0.077 0.000 0.448 49 S N -1.088 114.671 115.700 0.099 0.000 2.558 49 S HA 0.007 4.586 4.470 -0.115 -0.178 0.291 49 S C -0.331 174.092 174.600 -0.295 0.000 1.306 49 S CA 0.832 58.953 58.200 -0.131 0.000 1.056 49 S CB 0.553 63.600 63.200 -0.255 0.000 0.836 49 S HN -0.550 7.812 8.310 0.086 0.000 0.504 50 I N -1.292 118.889 120.570 -0.649 0.000 3.002 50 I HA 0.455 4.448 4.170 -0.295 0.000 0.310 50 I C -2.398 173.102 176.117 -1.029 0.000 1.087 50 I CA -1.916 59.041 61.300 -0.572 0.000 1.017 50 I CB 3.380 41.215 38.000 -0.275 0.000 1.226 50 I HN 0.073 7.808 8.210 -0.791 0.000 0.443 51 F N 0.539 120.390 119.950 -0.165 0.000 2.553 51 F HA 0.451 4.999 4.527 -0.205 -0.144 0.335 51 F C -0.496 175.209 175.800 -0.158 0.000 1.148 51 F CA -1.238 56.662 58.000 -0.166 0.000 0.963 51 F CB 1.886 40.817 39.000 -0.114 0.000 1.217 51 F HN -0.078 8.210 8.300 -0.020 0.000 0.441 52 V N 6.023 125.868 119.914 -0.113 0.000 2.370 52 V HA 0.104 4.180 4.120 -0.075 0.000 0.283 52 V C -1.294 174.736 176.094 -0.106 0.000 1.023 52 V CA -1.080 61.148 62.300 -0.121 0.000 0.857 52 V CB 1.545 33.250 31.823 -0.196 0.000 0.985 52 V HN 0.629 8.704 8.190 -0.192 0.000 0.443 53 D N 7.422 127.793 120.400 -0.047 0.000 2.338 53 D HA 0.043 4.809 4.640 -0.037 -0.149 0.255 53 D C 0.764 177.051 176.300 -0.022 0.000 1.237 53 D CA -0.278 53.704 54.000 -0.029 0.000 0.883 53 D CB -0.276 40.524 40.800 0.001 0.000 1.087 53 D HN 0.415 8.768 8.370 -0.027 0.000 0.485 54 V N 2.102 121.992 119.914 -0.040 0.000 3.376 54 V HA 0.404 4.569 4.120 0.075 0.000 0.313 54 V C 0.647 176.822 176.094 0.135 0.000 1.393 54 V CA -1.116 61.202 62.300 0.029 0.000 1.125 54 V CB -1.007 30.738 31.823 -0.129 0.000 1.037 54 V HN 0.367 8.515 8.190 -0.071 0.000 0.440 55 S N 2.005 117.760 115.700 0.092 0.000 2.440 55 S HA -0.308 4.242 4.470 0.134 0.000 0.238 55 S C 0.855 175.530 174.600 0.125 0.000 1.010 55 S CA 2.833 61.099 58.200 0.111 0.000 0.972 55 S CB -0.026 63.215 63.200 0.068 0.000 0.774 55 S HN -0.184 8.425 8.310 0.057 -0.264 0.501 56 S N -2.006 113.763 115.700 0.115 0.000 2.539 56 S HA 0.098 4.622 4.470 0.090 0.000 0.221 56 S C -0.318 174.352 174.600 0.116 0.000 0.987 56 S CA -0.628 57.631 58.200 0.098 0.000 0.929 56 S CB 0.547 63.786 63.200 0.066 0.000 0.832 56 S HN -0.360 7.988 8.310 0.107 0.027 0.492 57 V N 5.375 125.399 119.914 0.183 0.000 2.439 57 V HA -0.124 4.071 4.120 0.125 0.000 0.271 57 V C -0.751 175.418 176.094 0.124 0.000 1.040 57 V CA 0.940 63.349 62.300 0.182 0.000 1.002 57 V CB -0.458 31.553 31.823 0.313 0.000 1.000 57 V HN -0.711 7.620 8.190 0.235 0.000 0.477 58 E N 8.078 128.306 120.200 0.047 0.000 2.280 58 E HA 0.313 4.668 4.350 0.009 0.000 0.264 58 E C -2.076 174.488 176.600 -0.061 0.000 1.064 58 E CA -3.059 53.341 56.400 0.000 0.000 0.900 58 E CB 0.228 29.930 29.700 0.002 0.000 1.123 58 E HN 0.262 8.647 8.360 0.042 0.000 0.418 59 P HA -0.416 3.902 4.420 -0.171 0.000 0.265 59 P C 0.199 177.446 177.300 -0.088 0.000 1.193 59 P CA 1.251 64.280 63.100 -0.117 0.000 0.765 59 P CB -0.003 31.640 31.700 -0.096 0.000 0.823 60 G N 3.144 111.885 108.800 -0.098 0.000 2.143 60 G HA2 -0.452 3.455 3.960 -0.088 0.000 0.249 60 G HA3 -0.452 3.463 3.960 -0.075 0.000 0.249 60 G C -1.157 173.701 174.900 -0.069 0.000 0.981 60 G CA 0.267 45.318 45.100 -0.082 0.000 0.665 60 G HN 0.497 8.716 8.290 -0.119 0.000 0.528 61 V N 1.688 121.569 119.914 -0.055 0.000 2.513 61 V HA 0.138 4.239 4.120 -0.033 0.000 0.299 61 V C -1.942 174.153 176.094 0.003 0.000 1.035 61 V CA -1.027 61.258 62.300 -0.025 0.000 0.889 61 V CB 2.049 33.871 31.823 -0.003 0.000 0.988 61 V HN -0.621 7.488 8.190 -0.066 0.042 0.440 62 Q N 5.569 125.374 119.800 0.008 0.000 2.322 62 Q HA 0.435 5.013 4.340 0.089 -0.185 0.265 62 Q C -1.283 174.744 176.000 0.046 0.000 0.985 62 Q CA -1.361 54.469 55.803 0.045 0.000 0.849 62 Q CB 1.966 30.711 28.738 0.012 0.000 1.274 62 Q HN 0.245 8.506 8.270 -0.015 0.000 0.449 63 L N 7.836 129.114 121.223 0.091 0.000 2.295 63 L HA 0.399 4.777 4.340 0.064 0.000 0.285 63 L C -1.982 174.947 176.870 0.099 0.000 1.035 63 L CA -1.200 53.691 54.840 0.084 0.000 0.806 63 L CB 2.579 44.697 42.059 0.098 0.000 1.214 63 L HN 0.799 9.104 8.230 0.126 0.000 0.426 64 T N 8.208 122.819 114.554 0.096 0.000 2.779 64 T HA 0.662 5.548 4.350 0.226 -0.400 0.280 64 T C -1.545 173.222 174.700 0.113 0.000 0.987 64 T CA -0.620 61.577 62.100 0.160 0.000 0.966 64 T CB 1.182 70.160 68.868 0.184 0.000 0.933 64 T HN 0.082 8.367 8.240 0.075 0.000 0.442 65 V N 1.623 121.594 119.914 0.095 0.000 2.656 65 V HA 0.591 4.747 4.120 0.060 0.000 0.307 65 V C -2.286 173.854 176.094 0.077 0.000 1.051 65 V CA -2.832 59.500 62.300 0.053 0.000 0.893 65 V CB 3.317 35.130 31.823 -0.017 0.000 0.999 65 V HN 0.669 8.921 8.190 0.103 0.000 0.426 66 K N 6.737 127.197 120.400 0.099 0.000 2.234 66 K HA 0.316 4.905 4.320 0.155 -0.176 0.282 66 K C -1.592 175.140 176.600 0.220 0.000 1.039 66 K CA -0.444 55.928 56.287 0.142 0.000 0.928 66 K CB 1.350 33.917 32.500 0.111 0.000 1.039 66 K HN 0.254 8.555 8.250 0.085 0.000 0.470 67 F N 6.986 126.971 119.950 0.059 0.000 2.588 67 F HA 0.242 4.788 4.527 0.032 0.000 0.314 67 F C -1.609 174.318 175.800 0.211 0.000 1.134 67 F CA -0.643 57.396 58.000 0.065 0.000 0.961 67 F CB 3.247 42.206 39.000 -0.067 0.000 1.239 67 F HN 0.331 8.822 8.300 0.318 0.000 0.448 68 L N 5.444 126.471 121.223 -0.328 0.000 3.737 68 L HA -0.442 3.726 4.340 -0.287 0.000 0.418 68 L C 0.259 177.065 176.870 -0.106 0.000 1.216 68 L CA 0.707 55.365 54.840 -0.302 0.000 0.915 68 L CB -1.613 40.185 42.059 -0.435 0.000 1.834 68 L HN 0.803 8.828 8.230 -0.342 0.000 0.943 69 G N -5.687 103.101 108.800 -0.019 0.000 2.184 69 G HA2 -0.356 3.613 3.960 0.015 0.000 0.264 69 G HA3 -0.356 3.585 3.960 -0.032 0.000 0.264 69 G C -1.177 173.745 174.900 0.037 0.000 0.975 69 G CA -0.124 44.976 45.100 0.001 0.000 0.642 69 G HN 0.201 8.478 8.290 0.004 0.015 0.536 70 K N -0.345 120.126 120.400 0.118 0.000 2.482 70 K HA 0.477 4.850 4.320 0.089 0.000 0.257 70 K C -2.835 173.910 176.600 0.241 0.000 0.969 70 K CA -3.396 52.983 56.287 0.152 0.000 0.842 70 K CB 2.190 34.752 32.500 0.103 0.000 1.359 70 K HN -0.532 7.679 8.250 0.181 0.147 0.441 71 P HA 0.263 5.043 4.420 0.149 -0.270 0.276 71 P C -1.230 176.087 177.300 0.028 0.000 1.230 71 P CA -0.371 62.807 63.100 0.130 0.000 0.776 71 P CB 0.618 32.409 31.700 0.152 0.000 0.888 72 I N 2.161 122.718 120.570 -0.021 0.000 2.354 72 I HA 0.324 4.415 4.170 -0.361 -0.138 0.292 72 I C -1.039 175.126 176.117 0.079 0.000 0.989 72 I CA -1.670 59.509 61.300 -0.201 0.000 1.188 72 I CB 1.781 39.587 38.000 -0.323 0.000 1.342 72 I HN 0.754 8.989 8.210 0.043 0.000 0.457 73 F N 6.878 126.757 119.950 -0.117 0.000 2.410 73 F HA 0.363 5.010 4.527 0.012 -0.112 0.349 73 F C -0.620 175.158 175.800 -0.036 0.000 1.117 73 F CA -3.264 54.711 58.000 -0.043 0.000 1.104 73 F CB 0.815 39.776 39.000 -0.066 0.000 1.122 73 F HN 0.628 8.854 8.300 -0.123 0.000 0.483 74 I N 3.413 124.110 120.570 0.212 0.000 2.428 74 I HA 0.311 4.747 4.170 0.184 -0.155 0.279 74 I C -1.816 174.446 176.117 0.243 0.000 1.040 74 I CA -0.918 60.498 61.300 0.195 0.000 1.171 74 I CB 1.586 39.672 38.000 0.143 0.000 1.312 74 I HN 0.867 9.202 8.210 0.209 0.000 0.470 75 R N 7.679 128.330 120.500 0.252 0.000 2.294 75 R HA 0.498 5.088 4.340 0.147 -0.161 0.319 75 R C -1.841 174.492 176.300 0.055 0.000 0.984 75 R CA -1.834 54.379 56.100 0.188 0.000 0.861 75 R CB 3.137 33.613 30.300 0.293 0.000 1.104 75 R HN 0.559 8.984 8.270 0.259 0.000 0.451 76 R N 8.124 128.547 120.500 -0.128 0.000 2.220 76 R HA 0.461 4.543 4.340 -0.771 -0.204 0.340 76 R C -0.734 175.402 176.300 -0.273 0.000 1.076 76 R CA -0.750 55.050 56.100 -0.501 0.000 0.920 76 R CB 0.746 30.643 30.300 -0.672 0.000 1.062 76 R HN 0.079 8.308 8.270 -0.069 0.000 0.469 77 R N 7.520 127.883 120.500 -0.228 0.000 2.594 77 R HA 0.068 4.478 4.340 -0.067 -0.111 0.272 77 R C 0.569 176.794 176.300 -0.125 0.000 1.074 77 R CA 0.524 56.559 56.100 -0.109 0.000 1.105 77 R CB 0.832 31.109 30.300 -0.039 0.000 1.008 77 R HN 0.291 8.397 8.270 -0.274 0.000 0.472 78 T N 1.638 116.142 114.554 -0.084 0.000 2.788 78 T HA 0.068 4.367 4.350 -0.085 0.000 0.287 78 T C 1.162 175.830 174.700 -0.054 0.000 1.007 78 T CA -1.315 60.741 62.100 -0.073 0.000 1.005 78 T CB 1.771 70.603 68.868 -0.061 0.000 1.012 78 T HN 0.163 8.672 8.240 -0.070 -0.311 0.530 79 E N 1.356 121.528 120.200 -0.046 0.000 2.153 79 E HA -0.376 3.956 4.350 -0.031 0.000 0.194 79 E C 2.539 179.128 176.600 -0.018 0.000 0.988 79 E CA 3.761 60.142 56.400 -0.031 0.000 0.811 79 E CB -0.738 28.946 29.700 -0.027 0.000 0.746 79 E HN 0.594 8.925 8.360 -0.048 0.000 0.466 80 A N 0.596 123.403 122.820 -0.021 0.000 1.873 80 A HA -0.262 4.054 4.320 -0.007 0.000 0.215 80 A C 1.678 179.262 177.584 -0.000 0.000 1.186 80 A CA 3.074 55.103 52.037 -0.012 0.000 0.616 80 A CB -0.751 18.237 19.000 -0.020 0.000 0.823 80 A HN -0.229 7.905 8.150 -0.028 0.000 0.442 81 D N -0.643 119.753 120.400 -0.005 0.000 2.104 81 D HA -0.281 4.375 4.640 0.028 0.000 0.194 81 D C 2.639 178.962 176.300 0.038 0.000 0.994 81 D CA 3.692 57.703 54.000 0.018 0.000 0.830 81 D CB -0.303 40.503 40.800 0.011 0.000 0.959 81 D HN -0.502 7.857 8.370 -0.019 0.000 0.452 82 I N -0.334 120.248 120.570 0.020 0.000 2.163 82 I HA -0.516 3.678 4.170 0.040 0.000 0.240 82 I C 1.645 177.781 176.117 0.031 0.000 1.081 82 I CA 4.259 65.574 61.300 0.026 0.000 1.353 82 I CB 0.077 38.080 38.000 0.005 0.000 1.054 82 I HN -0.355 7.857 8.210 0.003 0.000 0.407 83 E N 0.446 120.658 120.200 0.021 0.000 2.058 83 E HA -0.378 3.986 4.350 0.023 0.000 0.194 83 E C 2.632 179.253 176.600 0.035 0.000 0.997 83 E CA 3.344 59.758 56.400 0.023 0.000 0.801 83 E CB 0.013 29.721 29.700 0.013 0.000 0.746 83 E HN -0.622 7.746 8.360 0.012 0.000 0.450 84 L N -2.565 118.682 121.223 0.040 0.000 2.046 84 L HA -0.276 4.094 4.340 0.050 0.000 0.208 84 L C 3.006 179.922 176.870 0.076 0.000 1.077 84 L CA 2.238 57.112 54.840 0.056 0.000 0.747 84 L CB -0.245 41.849 42.059 0.058 0.000 0.896 84 L HN -0.182 8.069 8.230 0.035 0.000 0.432 85 G N -1.496 107.353 108.800 0.082 0.000 2.422 85 G HA2 -0.323 3.703 3.960 0.111 0.000 0.218 85 G HA3 -0.323 3.878 3.960 0.098 -0.182 0.218 85 G C 1.017 175.962 174.900 0.075 0.000 1.146 85 G CA 1.714 46.871 45.100 0.094 0.000 0.769 85 G HN -0.153 8.184 8.290 0.077 0.000 0.547 86 R N -2.746 117.789 120.500 0.059 0.000 2.307 86 R HA -0.088 4.281 4.340 0.050 0.000 0.199 86 R C 0.577 176.903 176.300 0.044 0.000 1.000 86 R CA 1.185 57.314 56.100 0.048 0.000 1.023 86 R CB 0.067 30.391 30.300 0.039 0.000 0.908 86 R HN -0.515 7.788 8.270 0.055 0.000 0.473 87 S N -2.853 112.876 115.700 0.049 0.000 2.548 87 S HA -0.037 4.456 4.470 0.038 0.000 0.215 87 S C -0.235 174.396 174.600 0.052 0.000 0.976 87 S CA 0.261 58.488 58.200 0.045 0.000 0.908 87 S CB 0.946 64.172 63.200 0.043 0.000 0.781 87 S HN -0.615 7.554 8.310 0.055 0.174 0.519 88 V N 3.098 123.048 119.914 0.061 0.000 2.498 88 V HA -0.082 4.217 4.120 0.067 -0.138 0.279 88 V C -0.383 175.740 176.094 0.048 0.000 1.048 88 V CA -0.264 62.074 62.300 0.063 0.000 0.967 88 V CB 0.066 31.934 31.823 0.076 0.000 0.988 88 V HN -0.963 7.219 8.190 0.063 0.046 0.473 89 Q N 5.811 125.637 119.800 0.042 0.000 2.299 89 Q HA 0.157 4.516 4.340 0.032 0.000 0.246 89 Q C 1.594 177.612 176.000 0.029 0.000 0.935 89 Q CA -1.034 54.788 55.803 0.033 0.000 0.887 89 Q CB 1.335 30.091 28.738 0.029 0.000 1.223 89 Q HN 0.129 8.785 8.270 0.045 -0.358 0.439 90 L N 3.556 124.794 121.223 0.025 0.000 2.081 90 L HA -0.332 4.021 4.340 0.023 0.000 0.212 90 L C 2.287 179.167 176.870 0.016 0.000 1.080 90 L CA 2.857 57.709 54.840 0.021 0.000 0.754 90 L CB -0.700 41.371 42.059 0.020 0.000 0.893 90 L HN 0.544 8.789 8.230 0.025 0.000 0.433 91 G N -3.930 104.880 108.800 0.016 0.000 2.498 91 G HA2 -0.214 3.752 3.960 0.010 0.000 0.219 91 G HA3 -0.214 3.755 3.960 0.014 0.000 0.219 91 G C 0.666 175.574 174.900 0.012 0.000 1.119 91 G CA 0.912 46.020 45.100 0.013 0.000 0.766 91 G HN 0.030 8.322 8.290 0.018 0.008 0.552 92 Q N -1.757 118.053 119.800 0.016 0.000 2.424 92 Q HA -0.025 4.325 4.340 0.017 0.000 0.204 92 Q C 0.133 176.130 176.000 -0.005 0.000 0.933 92 Q CA 0.080 55.893 55.803 0.017 0.000 0.929 92 Q CB 0.644 29.404 28.738 0.036 0.000 1.037 92 Q HN -0.546 7.585 8.270 0.020 0.150 0.511 93 L N -1.164 120.054 121.223 -0.008 0.000 2.371 93 L HA -0.151 4.159 4.340 -0.050 0.000 0.272 93 L C 0.369 177.218 176.870 -0.035 0.000 1.124 93 L CA -0.026 54.797 54.840 -0.028 0.000 0.816 93 L CB 0.373 42.427 42.059 -0.008 0.000 1.129 93 L HN -0.724 7.363 8.230 0.001 0.144 0.448 94 V N 0.552 120.430 119.914 -0.061 0.000 2.358 94 V HA -0.277 3.815 4.120 -0.046 0.000 0.246 94 V C 0.192 176.268 176.094 -0.029 0.000 1.047 94 V CA 2.427 64.695 62.300 -0.054 0.000 1.035 94 V CB 0.354 32.126 31.823 -0.085 0.000 0.658 94 V HN 0.262 8.401 8.190 -0.087 0.000 0.452 95 D N -1.517 118.872 120.400 -0.019 0.000 2.471 95 D HA 0.126 4.765 4.640 -0.001 0.000 0.245 95 D C 0.081 176.386 176.300 0.009 0.000 1.116 95 D CA -0.945 53.055 54.000 0.000 0.000 0.853 95 D CB 0.921 41.729 40.800 0.013 0.000 1.123 95 D HN -0.231 8.126 8.370 -0.023 0.000 0.540 96 T N 0.621 115.181 114.554 0.009 0.000 3.129 96 T HA -0.109 4.250 4.350 0.016 0.000 0.251 96 T C -0.269 174.442 174.700 0.019 0.000 1.117 96 T CA -0.054 62.054 62.100 0.014 0.000 1.034 96 T CB 0.091 68.966 68.868 0.011 0.000 0.968 96 T HN 0.077 8.321 8.240 0.006 0.000 0.526 97 N N 2.382 121.094 118.700 0.019 0.000 2.479 97 N HA 0.004 4.904 4.740 0.020 -0.147 0.285 97 N C -0.279 175.248 175.510 0.028 0.000 1.075 97 N CA -0.159 52.904 53.050 0.021 0.000 0.967 97 N CB 1.823 40.321 38.487 0.018 0.000 1.137 97 N HN -0.692 7.950 8.380 0.018 -0.251 0.472 98 A N 4.086 126.924 122.820 0.029 0.000 2.070 98 A HA -0.178 4.165 4.320 0.037 0.000 0.220 98 A C 0.141 177.746 177.584 0.036 0.000 1.159 98 A CA 1.690 53.747 52.037 0.034 0.000 0.656 98 A CB 0.521 19.541 19.000 0.033 0.000 0.800 98 A HN 0.535 8.701 8.150 0.027 0.000 0.453 99 R N -6.777 113.743 120.500 0.033 0.000 3.416 99 R HA -0.431 3.928 4.340 0.032 0.000 0.263 99 R C -2.081 174.246 176.300 0.046 0.000 1.053 99 R CA 0.072 56.194 56.100 0.037 0.000 0.705 99 R CB -3.415 26.908 30.300 0.038 0.000 1.124 99 R HN 0.002 8.611 8.270 0.030 -0.321 0.444 100 N N -2.703 116.022 118.700 0.041 0.000 2.483 100 N HA 0.251 5.019 4.740 0.047 0.000 0.267 100 N C 0.194 175.730 175.510 0.043 0.000 0.998 100 N CA -1.378 51.698 53.050 0.042 0.000 0.918 100 N CB 2.047 40.555 38.487 0.035 0.000 1.215 100 N HN -0.439 7.962 8.380 0.036 0.000 0.500 101 A N 6.893 129.746 122.820 0.055 0.000 2.125 101 A HA -0.129 4.221 4.320 0.051 0.000 0.219 101 A C 0.366 177.972 177.584 0.037 0.000 1.156 101 A CA 2.234 54.303 52.037 0.055 0.000 0.671 101 A CB -0.140 18.910 19.000 0.083 0.000 0.794 101 A HN 0.262 8.452 8.150 0.067 0.000 0.459 102 N N -3.309 115.408 118.700 0.028 0.000 2.422 102 N HA -0.025 4.726 4.740 0.019 0.000 0.181 102 N C -0.257 175.267 175.510 0.024 0.000 1.080 102 N CA 1.218 54.281 53.050 0.021 0.000 0.893 102 N CB 1.209 39.706 38.487 0.016 0.000 0.973 102 N HN -0.265 8.407 8.380 0.028 -0.275 0.456 103 I N -4.680 115.906 120.570 0.026 0.000 3.322 103 I HA 0.423 4.607 4.170 0.023 0.000 0.313 103 I C -1.762 174.368 176.117 0.023 0.000 1.129 103 I CA -2.012 59.303 61.300 0.025 0.000 0.963 103 I CB 2.059 40.075 38.000 0.027 0.000 1.273 103 I HN -0.690 7.496 8.210 0.028 0.041 0.473 104 D N -0.124 120.288 120.400 0.021 0.000 2.525 104 D HA -0.126 4.524 4.640 0.017 0.000 0.235 104 D C 0.959 177.271 176.300 0.019 0.000 1.137 104 D CA 0.571 54.582 54.000 0.018 0.000 0.868 104 D CB 1.436 42.246 40.800 0.017 0.000 1.180 104 D HN -0.078 8.304 8.370 0.021 0.000 0.465 105 A N 5.714 128.544 122.820 0.017 0.000 2.172 105 A HA -0.123 4.208 4.320 0.019 0.000 0.216 105 A C 0.523 178.115 177.584 0.015 0.000 1.154 105 A CA 1.624 53.671 52.037 0.016 0.000 0.701 105 A CB 0.076 19.084 19.000 0.013 0.000 0.789 105 A HN 0.347 8.506 8.150 0.015 0.000 0.465 106 G N -3.471 105.337 108.800 0.014 0.000 3.189 106 G HA2 0.170 4.137 3.960 0.012 0.000 0.225 106 G HA3 0.170 4.137 3.960 0.012 0.000 0.225 106 G C -0.597 174.313 174.900 0.016 0.000 1.159 106 G CA -1.056 44.052 45.100 0.013 0.000 0.763 106 G HN -0.445 8.145 8.290 0.014 -0.291 0.549 107 A N 1.338 124.169 122.820 0.019 0.000 2.483 107 A HA -0.044 4.288 4.320 0.020 0.000 0.238 107 A C -0.661 176.937 177.584 0.022 0.000 1.070 107 A CA 0.135 52.185 52.037 0.021 0.000 0.770 107 A CB 0.721 19.735 19.000 0.024 0.000 1.008 107 A HN -0.595 7.416 8.150 0.019 0.150 0.497 108 E N 1.064 121.278 120.200 0.023 0.000 2.366 108 E HA 0.112 4.652 4.350 0.022 -0.177 0.266 108 E C 0.801 177.418 176.600 0.029 0.000 1.051 108 E CA 0.024 56.438 56.400 0.024 0.000 0.884 108 E CB 0.898 30.611 29.700 0.022 0.000 1.006 108 E HN 0.314 8.687 8.360 0.022 0.000 0.417 109 A N 6.506 129.344 122.820 0.030 0.000 2.810 109 A HA 0.106 4.450 4.320 0.039 0.000 0.247 109 A C -0.868 176.740 177.584 0.041 0.000 1.576 109 A CA -0.868 51.191 52.037 0.037 0.000 1.294 109 A CB -1.400 17.623 19.000 0.038 0.000 0.976 109 A HN 0.526 8.596 8.150 0.027 0.096 0.631 110 T N -1.831 112.747 114.554 0.039 0.000 2.856 110 T HA -0.106 4.269 4.350 0.042 0.000 0.306 110 T C 1.105 175.836 174.700 0.051 0.000 1.062 110 T CA -0.388 61.737 62.100 0.042 0.000 1.083 110 T CB 1.401 70.292 68.868 0.037 0.000 0.984 110 T HN -0.665 7.511 8.240 0.036 0.085 0.542 111 D N 1.872 122.305 120.400 0.056 0.000 2.123 111 D HA -0.382 4.302 4.640 0.073 0.000 0.196 111 D C 2.268 178.606 176.300 0.063 0.000 0.992 111 D CA 4.247 58.286 54.000 0.065 0.000 0.833 111 D CB 0.015 40.854 40.800 0.065 0.000 0.954 111 D HN 0.639 9.041 8.370 0.053 0.000 0.455 112 Q N -2.789 117.044 119.800 0.054 0.000 2.170 112 Q HA -0.253 4.122 4.340 0.058 0.000 0.203 112 Q C 2.089 178.122 176.000 0.055 0.000 0.976 112 Q CA 3.048 58.882 55.803 0.053 0.000 0.858 112 Q CB -0.181 28.583 28.738 0.044 0.000 0.907 112 Q HN 0.208 8.500 8.270 0.049 0.008 0.433 113 N N -2.915 115.815 118.700 0.050 0.000 2.383 113 N HA -0.005 4.763 4.740 0.047 0.000 0.192 113 N C 0.201 175.742 175.510 0.051 0.000 1.141 113 N CA 1.170 54.248 53.050 0.047 0.000 0.851 113 N CB -0.358 38.153 38.487 0.040 0.000 0.976 113 N HN -0.651 7.647 8.380 0.048 0.111 0.465 114 R N -3.957 116.579 120.500 0.060 0.000 2.404 114 R HA 0.336 4.707 4.340 0.051 0.000 0.237 114 R C -0.903 175.442 176.300 0.074 0.000 0.907 114 R CA -1.046 55.091 56.100 0.061 0.000 1.063 114 R CB 1.608 31.949 30.300 0.067 0.000 1.134 114 R HN -0.297 7.833 8.270 0.064 0.177 0.529 115 T N -4.088 110.520 114.554 0.090 0.000 2.932 115 T HA 0.387 4.911 4.350 0.136 -0.093 0.289 115 T C -0.148 174.635 174.700 0.137 0.000 1.039 115 T CA -2.055 60.121 62.100 0.127 0.000 1.024 115 T CB 3.147 72.100 68.868 0.141 0.000 1.090 115 T HN -0.909 7.382 8.240 0.085 0.000 0.496 116 L N -1.185 120.156 121.223 0.197 0.000 2.217 116 L HA -0.079 4.341 4.340 0.133 0.000 0.211 116 L C 0.019 177.005 176.870 0.194 0.000 1.107 116 L CA 1.782 56.738 54.840 0.194 0.000 0.783 116 L CB 0.208 42.419 42.059 0.252 0.000 0.919 116 L HN 0.106 8.487 8.230 0.251 0.000 0.442 117 D N -4.299 116.234 120.400 0.221 0.000 2.269 117 D HA 0.124 4.833 4.640 0.115 0.000 0.244 117 D C 0.490 176.856 176.300 0.110 0.000 0.992 117 D CA -1.535 52.559 54.000 0.157 0.000 0.894 117 D CB 1.655 42.579 40.800 0.205 0.000 1.248 117 D HN -0.605 7.921 8.370 0.261 0.000 0.468 118 E N 1.187 121.429 120.200 0.070 0.000 2.153 118 E HA -0.402 3.981 4.350 0.055 0.000 0.194 118 E C 1.518 178.148 176.600 0.049 0.000 0.988 118 E CA 2.934 59.365 56.400 0.052 0.000 0.811 118 E CB -0.054 29.667 29.700 0.035 0.000 0.746 118 E HN 0.477 8.871 8.360 0.057 0.000 0.466 119 A N -3.058 119.792 122.820 0.050 0.000 2.119 119 A HA -0.063 4.272 4.320 0.026 0.000 0.217 119 A C 0.574 178.178 177.584 0.034 0.000 1.153 119 A CA 0.724 52.782 52.037 0.035 0.000 0.692 119 A CB -0.555 18.461 19.000 0.028 0.000 0.799 119 A HN -0.066 8.105 8.150 0.056 0.013 0.458 120 G N -2.113 106.724 108.800 0.061 0.000 2.148 120 G HA2 -0.340 3.670 3.960 0.083 0.000 0.254 120 G HA3 -0.340 3.646 3.960 0.043 0.000 0.254 120 G C 1.070 175.980 174.900 0.016 0.000 0.981 120 G CA 0.853 45.986 45.100 0.056 0.000 0.670 120 G HN -0.501 7.817 8.290 0.087 0.024 0.528 121 E N 0.406 120.583 120.200 -0.038 0.000 2.285 121 E HA -0.185 4.023 4.350 -0.235 0.000 0.194 121 E C -0.699 175.664 176.600 -0.394 0.000 0.997 121 E CA 1.900 58.133 56.400 -0.279 0.000 0.845 121 E CB 0.663 30.076 29.700 -0.478 0.000 0.782 121 E HN -0.263 8.381 8.360 0.009 -0.279 0.491 122 W N -1.595 119.774 121.300 0.115 0.000 2.299 122 W HA 0.227 5.100 4.660 0.146 -0.125 0.319 122 W C -1.722 174.866 176.519 0.114 0.000 1.008 122 W CA -1.336 56.100 57.345 0.153 0.000 1.384 122 W CB 0.978 30.610 29.460 0.286 0.000 1.220 122 W HN -0.134 8.527 8.180 0.264 -0.323 0.402 123 L N 5.540 126.925 121.223 0.271 0.000 2.262 123 L HA 0.514 4.952 4.340 0.163 0.000 0.288 123 L C -2.224 174.742 176.870 0.160 0.000 1.035 123 L CA -1.562 53.391 54.840 0.188 0.000 0.820 123 L CB 2.625 44.794 42.059 0.182 0.000 1.204 123 L HN 0.393 8.764 8.230 0.235 0.000 0.424 124 V N 8.025 127.985 119.914 0.077 0.000 2.444 124 V HA 0.778 5.124 4.120 0.005 -0.223 0.294 124 V C -1.089 174.934 176.094 -0.119 0.000 1.022 124 V CA -0.867 61.420 62.300 -0.021 0.000 0.850 124 V CB 1.314 33.091 31.823 -0.077 0.000 0.992 124 V HN 0.315 8.545 8.190 0.067 0.000 0.426 125 M N 2.950 122.437 119.600 -0.187 0.000 2.578 125 M HA 0.405 4.836 4.480 -0.242 -0.096 0.276 125 M C -1.890 174.177 176.300 -0.389 0.000 1.245 125 M CA -0.588 54.555 55.300 -0.262 0.000 0.871 125 M CB 4.597 37.045 32.600 -0.253 0.000 1.722 125 M HN 0.333 8.530 8.290 -0.155 0.000 0.473 126 W N -0.033 121.095 121.300 -0.286 0.000 2.251 126 W HA 0.013 4.590 4.660 -0.322 -0.110 0.327 126 W C 1.601 177.718 176.519 -0.670 0.000 1.361 126 W CA 0.352 57.477 57.345 -0.365 0.000 1.234 126 W CB 0.365 29.677 29.460 -0.246 0.000 1.212 126 W HN 0.469 8.603 8.180 -0.076 0.000 0.557 127 G N 4.867 113.213 108.800 -0.756 0.000 3.541 127 G HA2 0.024 2.917 3.960 -1.778 0.000 0.253 127 G HA3 0.024 2.643 3.960 -2.236 0.000 0.253 127 G C -1.895 172.686 174.900 -0.532 0.000 1.017 127 G CA -0.183 44.043 45.100 -1.457 0.000 1.832 127 G HN 0.808 8.646 8.290 -0.577 0.106 0.649 128 V N 1.649 121.368 119.914 -0.325 0.000 2.398 128 V HA 0.206 4.247 4.120 -0.130 0.000 0.282 128 V C -1.337 174.672 176.094 -0.142 0.000 1.014 128 V CA -1.702 60.497 62.300 -0.168 0.000 0.838 128 V CB 1.358 33.092 31.823 -0.148 0.000 1.018 128 V HN -0.624 7.303 8.190 -0.344 0.056 0.432 129 C N 8.984 128.242 119.300 -0.070 0.000 2.538 129 C HA -0.157 4.319 4.460 0.026 0.000 0.408 129 C C 1.933 176.971 174.990 0.080 0.000 1.421 129 C CA 0.590 59.639 59.018 0.051 0.000 1.642 129 C CB 0.474 28.308 27.740 0.157 0.000 2.553 129 C HN 0.510 8.712 8.230 -0.047 0.000 0.604 130 T N 8.533 123.182 114.554 0.158 0.000 3.160 130 T HA -0.106 4.262 4.350 0.031 0.000 0.257 130 T C 0.058 174.831 174.700 0.123 0.000 1.147 130 T CA 1.716 63.877 62.100 0.102 0.000 1.064 130 T CB -0.525 68.410 68.868 0.112 0.000 0.949 130 T HN 0.183 8.586 8.240 0.272 0.000 0.526 131 H N 2.279 121.382 119.070 0.055 0.000 2.281 131 H HA -0.098 4.452 4.556 -0.010 0.000 0.310 131 H C 0.034 175.357 175.328 -0.008 0.000 1.052 131 H CA 2.563 58.618 56.048 0.012 0.000 1.331 131 H CB 0.794 30.572 29.762 0.026 0.000 1.419 131 H HN -0.592 7.814 8.280 0.289 0.048 0.518 132 L N -1.752 119.335 121.223 -0.226 0.000 3.229 132 L HA 0.206 4.398 4.340 -0.247 0.000 0.286 132 L C -0.432 176.392 176.870 -0.076 0.000 1.239 132 L CA -0.463 54.228 54.840 -0.247 0.000 1.035 132 L CB 1.949 43.782 42.059 -0.376 0.000 1.408 132 L HN -0.100 8.115 8.230 -0.025 0.000 0.593 133 G N -0.582 108.202 108.800 -0.027 0.000 2.157 133 G HA2 -0.385 3.650 3.960 -0.048 0.000 0.248 133 G HA3 -0.385 3.540 3.960 -0.057 0.000 0.248 133 G C 0.046 174.941 174.900 -0.009 0.000 0.979 133 G CA 0.348 45.426 45.100 -0.035 0.000 0.650 133 G HN -0.361 7.931 8.290 0.004 0.000 0.529 134 c N -0.680 117.938 118.600 0.030 0.000 2.745 134 c HA -0.033 4.552 4.570 0.025 0.000 0.387 134 c C -0.158 173.957 174.090 0.041 0.000 1.312 134 c CA 0.383 56.733 56.329 0.034 0.000 2.204 134 c CB 0.487 43.018 42.510 0.035 0.000 2.686 134 c HN -0.046 8.218 8.230 0.056 0.000 0.705 135 V N 2.710 122.666 119.914 0.071 0.000 2.408 135 V HA 0.406 4.771 4.120 0.100 -0.185 0.267 135 V C -1.274 174.945 176.094 0.207 0.000 1.047 135 V CA -1.689 60.694 62.300 0.140 0.000 0.937 135 V CB 0.149 32.083 31.823 0.186 0.000 0.999 135 V HN 0.453 8.684 8.190 0.069 0.000 0.472 136 P HA -0.042 4.520 4.420 0.238 0.000 0.271 136 P C -1.344 176.241 177.300 0.475 0.000 1.216 136 P CA -0.431 62.870 63.100 0.335 0.000 0.776 136 P CB 0.453 32.319 31.700 0.277 0.000 0.881 137 I N 3.703 124.495 120.570 0.370 0.000 2.342 137 I HA 0.115 4.410 4.170 0.208 0.000 0.291 137 I C 0.324 176.555 176.117 0.190 0.000 1.010 137 I CA -1.246 60.209 61.300 0.259 0.000 1.308 137 I CB -0.266 37.858 38.000 0.208 0.000 1.400 137 I HN 0.452 8.756 8.210 0.324 0.101 0.488 138 G N 4.259 113.031 108.800 -0.046 0.000 2.849 138 G HA2 0.160 3.610 3.960 -1.088 0.000 0.174 138 G HA3 0.160 3.739 3.960 -0.634 0.000 0.174 138 G C -0.966 173.690 174.900 -0.408 0.000 1.370 138 G CA -1.837 42.911 45.100 -0.588 0.000 1.040 138 G HN 0.231 8.503 8.290 -0.029 0.000 0.582 139 G N -0.910 107.627 108.800 -0.438 0.000 2.246 139 G HA2 -0.316 3.490 3.960 -0.255 0.000 0.273 139 G HA3 -0.316 3.523 3.960 -0.200 0.000 0.273 139 G C 0.099 174.837 174.900 -0.271 0.000 1.055 139 G CA 0.258 45.190 45.100 -0.279 0.000 0.851 139 G HN 0.176 8.163 8.290 -0.505 0.000 0.500 140 V N -3.442 116.238 119.914 -0.389 0.000 6.125 140 V HA -0.463 3.549 4.120 -0.321 -0.085 0.281 140 V C -0.956 175.037 176.094 -0.167 0.000 0.591 140 V CA 0.964 63.102 62.300 -0.271 0.000 0.617 140 V CB -2.328 29.390 31.823 -0.175 0.000 0.336 140 V HN -0.221 7.625 8.190 -0.574 0.000 0.650 141 S N 2.646 118.253 115.700 -0.155 0.000 2.621 141 S HA 0.185 4.624 4.470 -0.052 0.000 0.302 141 S C -0.849 173.810 174.600 0.098 0.000 1.093 141 S CA -0.306 57.876 58.200 -0.031 0.000 1.017 141 S CB 2.592 65.803 63.200 0.020 0.000 1.077 141 S HN -0.119 7.956 8.310 -0.241 0.090 0.517 142 G N 2.535 111.373 108.800 0.064 0.000 2.698 142 G HA2 -0.321 3.669 3.960 0.050 0.000 0.225 142 G HA3 -0.321 3.900 3.960 0.436 0.000 0.225 142 G C -0.199 174.846 174.900 0.242 0.000 1.345 142 G CA -0.065 45.173 45.100 0.231 0.000 0.871 142 G HN 0.189 8.445 8.290 -0.058 0.000 0.540 143 D N 0.662 121.311 120.400 0.415 0.000 2.340 143 D HA 0.131 4.698 4.640 -0.121 0.000 0.220 143 D C 0.063 176.139 176.300 -0.374 0.000 1.039 143 D CA 1.853 55.802 54.000 -0.084 0.000 0.866 143 D CB 0.307 40.907 40.800 -0.333 0.000 0.913 143 D HN 0.423 9.339 8.370 0.910 0.000 0.523 144 F N -1.686 118.348 119.950 0.139 0.000 2.805 144 F HA 0.289 4.859 4.527 0.073 0.000 0.317 144 F C 0.177 176.043 175.800 0.109 0.000 1.146 144 F CA -0.915 57.153 58.000 0.114 0.000 1.265 144 F CB -0.014 39.070 39.000 0.140 0.000 0.992 144 F HN -0.640 7.893 8.300 0.469 0.049 0.511 145 G N -0.246 108.647 108.800 0.155 0.000 2.249 145 G HA2 -0.482 3.483 3.960 0.009 0.000 0.273 145 G HA3 -0.482 3.512 3.960 0.057 0.000 0.273 145 G C -0.725 174.201 174.900 0.043 0.000 1.036 145 G CA 0.717 45.856 45.100 0.066 0.000 0.824 145 G HN -0.030 8.324 8.290 0.107 0.000 0.504 146 G N -2.411 106.446 108.800 0.096 0.000 2.673 146 G HA2 0.482 4.258 3.960 -0.307 0.000 0.185 146 G HA3 0.482 4.912 3.960 0.417 -0.219 0.185 146 G C -1.757 173.001 174.900 -0.238 0.000 1.731 146 G CA -0.176 44.933 45.100 0.015 0.000 0.788 146 G HN -0.697 7.701 8.290 0.180 0.000 0.793 147 W N -0.922 120.553 121.300 0.291 0.000 2.950 147 W HA 0.842 5.832 4.660 0.229 -0.192 0.340 147 W C -1.975 174.785 176.519 0.402 0.000 1.139 147 W CA -1.074 56.447 57.345 0.294 0.000 1.188 147 W CB 5.074 34.687 29.460 0.255 0.000 1.426 147 W HN -0.033 8.630 8.180 0.805 0.000 0.531 148 F N 2.565 122.714 119.950 0.332 0.000 2.518 148 F HA 0.648 5.386 4.527 0.078 -0.163 0.323 148 F C -2.020 173.889 175.800 0.182 0.000 1.129 148 F CA -1.878 56.204 58.000 0.136 0.000 0.920 148 F CB 3.100 42.084 39.000 -0.027 0.000 1.160 148 F HN 0.566 9.178 8.300 0.520 0.000 0.440 149 C N 9.116 128.138 119.300 -0.462 0.000 2.246 149 C HA 0.553 4.923 4.460 -0.151 0.000 0.329 149 C C -1.341 173.133 174.990 -0.860 0.000 1.221 149 C CA -4.000 54.800 59.018 -0.363 0.000 1.697 149 C CB 0.880 28.606 27.740 -0.024 0.000 2.312 149 C HN 0.822 8.789 8.230 -0.437 0.000 0.509 150 P HA 0.106 4.176 4.420 -0.584 0.000 0.236 150 P C -0.263 176.894 177.300 -0.239 0.000 1.177 150 P CA 1.213 64.084 63.100 -0.382 0.000 0.773 150 P CB -0.254 31.450 31.700 0.007 0.000 0.878 151 c N -1.754 116.691 118.600 -0.258 0.000 2.432 151 c HA -0.187 4.166 4.570 -0.363 0.000 0.277 151 c C 0.893 174.550 174.090 -0.722 0.000 1.249 151 c CA 1.993 58.062 56.329 -0.432 0.000 1.725 151 c CB -0.678 41.615 42.510 -0.361 0.000 2.028 151 c HN -0.244 7.819 8.230 -0.217 0.037 0.477 152 H N -3.428 115.633 119.070 -0.015 0.000 3.007 152 H HA 0.048 4.614 4.556 0.018 0.000 0.251 152 H C -0.386 174.904 175.328 -0.064 0.000 1.188 152 H CA -1.163 54.880 56.048 -0.009 0.000 1.017 152 H CB -0.145 29.633 29.762 0.027 0.000 1.805 152 H HN -0.335 7.879 8.280 -0.109 0.000 0.659 153 G N 0.225 108.960 108.800 -0.109 0.000 2.291 153 G HA2 -0.439 3.371 3.960 -0.342 0.000 0.271 153 G HA3 -0.439 3.614 3.960 0.156 0.000 0.271 153 G C -0.688 174.196 174.900 -0.027 0.000 1.099 153 G CA 0.372 45.424 45.100 -0.080 0.000 0.919 153 G HN -0.310 7.823 8.290 -0.262 0.000 0.496 154 S N 0.369 115.948 115.700 -0.201 0.000 2.525 154 S HA 0.461 5.118 4.470 -0.005 -0.191 0.278 154 S C -1.003 173.517 174.600 -0.133 0.000 1.234 154 S CA 0.156 58.287 58.200 -0.115 0.000 1.058 154 S CB 2.315 65.426 63.200 -0.149 0.000 0.983 154 S HN -0.763 7.370 8.310 -0.294 0.000 0.495 155 H N 5.322 124.352 119.070 -0.066 0.000 2.505 155 H HA 0.667 5.603 4.556 0.380 -0.152 0.338 155 H C -0.790 174.478 175.328 -0.100 0.000 1.057 155 H CA -1.189 54.957 56.048 0.164 0.000 1.202 155 H CB 1.577 31.564 29.762 0.374 0.000 1.466 155 H HN 0.554 8.923 8.280 0.148 0.000 0.499 156 Y N 2.882 123.403 120.300 0.369 0.000 2.446 156 Y HA 0.616 5.467 4.550 0.169 -0.199 0.338 156 Y C 0.070 176.208 175.900 0.397 0.000 1.055 156 Y CA -1.599 56.679 58.100 0.297 0.000 1.101 156 Y CB 2.761 41.402 38.460 0.302 0.000 1.221 156 Y HN 0.660 9.341 8.280 0.669 0.000 0.460 157 D N 0.260 120.924 120.400 0.439 0.000 2.440 157 D HA 0.381 5.482 4.640 0.448 -0.192 0.269 157 D C 1.859 178.444 176.300 0.475 0.000 1.249 157 D CA -2.126 52.119 54.000 0.408 0.000 1.055 157 D CB 1.044 42.006 40.800 0.271 0.000 1.104 157 D HN 0.253 8.830 8.370 0.345 0.000 0.561 158 S N -3.105 112.802 115.700 0.345 0.000 2.603 158 S HA -0.182 4.523 4.470 0.391 0.000 0.229 158 S C 0.759 175.575 174.600 0.360 0.000 0.972 158 S CA 1.987 60.387 58.200 0.333 0.000 0.935 158 S CB -0.394 62.912 63.200 0.176 0.000 0.769 158 S HN 0.345 8.824 8.310 0.282 0.000 0.536 159 A N -1.098 121.900 122.820 0.297 0.000 2.503 159 A HA 0.269 4.713 4.320 0.206 0.000 0.263 159 A C -0.813 176.872 177.584 0.168 0.000 1.258 159 A CA -1.129 51.034 52.037 0.211 0.000 0.936 159 A CB 0.165 19.252 19.000 0.145 0.000 1.070 159 A HN -0.187 8.386 8.150 0.278 -0.256 0.522 160 G N -2.252 106.689 108.800 0.236 0.000 2.153 160 G HA2 -0.505 3.491 3.960 0.061 0.000 0.252 160 G HA3 -0.505 3.372 3.960 -0.138 0.000 0.252 160 G C -1.203 173.820 174.900 0.205 0.000 0.994 160 G CA 0.467 45.604 45.100 0.062 0.000 0.698 160 G HN 0.057 8.436 8.290 0.415 0.160 0.521 161 R N -1.058 119.592 120.500 0.250 0.000 2.349 161 R HA 0.285 4.740 4.340 0.192 0.000 0.299 161 R C -1.135 175.278 176.300 0.188 0.000 1.027 161 R CA -1.293 54.926 56.100 0.198 0.000 0.958 161 R CB 1.784 32.146 30.300 0.104 0.000 1.047 161 R HN -0.409 8.296 8.270 0.245 -0.287 0.468 162 I N 2.450 123.079 120.570 0.097 0.000 2.598 162 I HA -0.261 3.623 4.170 -0.477 0.000 0.284 162 I C -0.502 175.461 176.117 -0.257 0.000 1.140 162 I CA 0.348 61.515 61.300 -0.222 0.000 1.420 162 I CB 1.037 38.907 38.000 -0.217 0.000 1.387 162 I HN 0.568 8.859 8.210 0.136 0.000 0.553 163 R N 7.599 127.852 120.500 -0.411 0.000 2.435 163 R HA 0.247 4.306 4.340 -0.468 0.000 0.221 163 R C 0.070 176.079 176.300 -0.485 0.000 0.885 163 R CA -0.973 54.756 56.100 -0.617 0.000 1.018 163 R CB 2.031 31.462 30.300 -1.447 0.000 1.259 163 R HN 0.549 8.558 8.270 -0.434 0.000 0.597 164 K N -1.718 118.513 120.400 -0.281 0.000 2.572 164 K HA 0.159 4.425 4.320 -0.090 0.000 0.263 164 K C -2.211 174.392 176.600 0.005 0.000 0.932 164 K CA -0.243 55.991 56.287 -0.088 0.000 0.838 164 K CB 2.815 35.303 32.500 -0.020 0.000 1.366 164 K HN -0.661 7.429 8.250 -0.267 0.000 0.425 165 G N 3.576 112.380 108.800 0.007 0.000 2.566 165 G HA2 -0.238 3.735 3.960 0.021 0.000 0.599 165 G HA3 -0.238 3.863 3.960 0.020 -0.129 0.599 165 G C -2.514 172.322 174.900 -0.107 0.000 1.292 165 G CA -0.602 44.494 45.100 -0.006 0.000 0.922 165 G HN 0.002 8.289 8.290 -0.006 0.000 0.514 166 P HA -0.050 4.245 4.420 -0.207 0.000 0.229 166 P C -0.834 176.323 177.300 -0.238 0.000 1.160 166 P CA 0.350 63.265 63.100 -0.309 0.000 0.777 166 P CB 0.604 31.904 31.700 -0.667 0.000 0.814 167 A N 1.817 124.543 122.820 -0.157 0.000 2.520 167 A HA -0.006 4.376 4.320 0.103 0.000 0.245 167 A C -0.857 176.718 177.584 -0.015 0.000 1.072 167 A CA -1.492 50.547 52.037 0.003 0.000 0.761 167 A CB -0.684 18.351 19.000 0.058 0.000 1.004 167 A HN -0.723 7.324 8.150 -0.172 0.000 0.499 168 P HA 0.088 4.502 4.420 -0.009 0.000 0.230 168 P C -0.980 176.332 177.300 0.020 0.000 1.168 168 P CA 0.312 63.420 63.100 0.012 0.000 0.793 168 P CB 1.092 32.805 31.700 0.022 0.000 0.851 169 E N -2.704 117.529 120.200 0.056 0.000 2.369 169 E HA 0.232 4.761 4.350 0.047 -0.150 0.270 169 E C -0.945 175.743 176.600 0.145 0.000 0.909 169 E CA -1.837 54.605 56.400 0.070 0.000 0.775 169 E CB 4.146 33.877 29.700 0.052 0.000 1.270 169 E HN -0.558 7.851 8.360 0.082 0.000 0.445 170 N N 1.520 120.293 118.700 0.122 0.000 2.441 170 N HA -0.264 4.634 4.740 0.264 0.000 0.251 170 N C 0.189 175.765 175.510 0.109 0.000 1.242 170 N CA 1.613 54.761 53.050 0.163 0.000 0.898 170 N CB 0.638 39.182 38.487 0.094 0.000 1.100 170 N HN 0.235 8.987 8.380 0.082 -0.323 0.443 171 L N 1.602 122.838 121.223 0.022 0.000 2.540 171 L HA 0.010 4.281 4.340 -0.115 0.000 0.276 171 L C -0.914 175.933 176.870 -0.038 0.000 1.212 171 L CA -0.474 54.288 54.840 -0.130 0.000 0.893 171 L CB -1.032 40.795 42.059 -0.386 0.000 1.138 171 L HN -0.159 8.090 8.230 0.032 0.000 0.491 172 P HA 0.285 4.891 4.420 0.073 -0.143 0.274 172 P C -1.001 176.396 177.300 0.161 0.000 1.231 172 P CA -0.859 62.309 63.100 0.112 0.000 0.790 172 P CB 0.976 32.755 31.700 0.132 0.000 0.951 173 I N 0.970 121.604 120.570 0.107 0.000 2.339 173 I HA 0.593 4.726 4.170 -0.062 0.000 0.290 173 I C -1.685 174.460 176.117 0.046 0.000 0.994 173 I CA -2.896 58.413 61.300 0.016 0.000 1.191 173 I CB 2.612 40.611 38.000 -0.000 0.000 1.343 173 I HN 0.388 8.657 8.210 0.098 0.000 0.458 174 P HA 0.032 4.602 4.420 0.249 0.000 0.274 174 P C -1.536 175.744 177.300 -0.034 0.000 1.256 174 P CA -1.147 61.934 63.100 -0.032 0.000 0.795 174 P CB 0.621 32.054 31.700 -0.443 0.000 1.038 175 L N -2.360 118.882 121.223 0.031 0.000 2.584 175 L HA -0.260 4.269 4.340 -0.011 -0.195 0.272 175 L C -0.231 176.567 176.870 -0.121 0.000 1.195 175 L CA 0.699 55.529 54.840 -0.016 0.000 0.920 175 L CB -0.644 41.431 42.059 0.026 0.000 1.173 175 L HN 0.115 8.413 8.230 0.113 0.000 0.489 176 A N 4.085 126.827 122.820 -0.130 0.000 2.555 176 A HA 1.052 5.469 4.320 -0.267 -0.257 0.297 176 A C -2.280 175.214 177.584 -0.150 0.000 1.060 176 A CA -0.508 51.405 52.037 -0.206 0.000 0.710 176 A CB 3.597 22.454 19.000 -0.239 0.000 1.282 176 A HN 0.215 8.601 8.150 -0.087 -0.287 0.399 177 K N 0.188 120.473 120.400 -0.190 0.000 2.568 177 K HA 0.342 4.635 4.320 -0.045 0.000 0.273 177 K C -2.426 174.071 176.600 -0.173 0.000 0.951 177 K CA -1.450 54.776 56.287 -0.101 0.000 0.854 177 K CB 2.991 35.475 32.500 -0.025 0.000 1.424 177 K HN 0.032 8.132 8.250 -0.251 0.000 0.427 178 F N 1.746 121.619 119.950 -0.129 0.000 2.484 178 F HA 0.227 4.847 4.527 -0.170 -0.194 0.360 178 F C 1.230 176.984 175.800 -0.076 0.000 1.101 178 F CA 1.007 58.922 58.000 -0.141 0.000 1.251 178 F CB 0.838 39.734 39.000 -0.174 0.000 1.132 178 F HN 0.386 8.842 8.300 0.260 0.000 0.570 179 I N -0.203 120.424 120.570 0.095 0.000 4.018 179 I HA 0.222 4.435 4.170 0.072 0.000 0.337 179 I C -0.765 175.393 176.117 0.068 0.000 1.327 179 I CA 0.065 61.410 61.300 0.076 0.000 1.100 179 I CB 0.211 38.258 38.000 0.077 0.000 1.025 179 I HN 0.321 8.563 8.210 0.054 0.000 0.396 180 D N -0.316 120.145 120.400 0.102 0.000 3.024 180 D HA -0.029 4.636 4.640 0.041 0.000 0.354 180 D C -0.521 175.833 176.300 0.090 0.000 1.431 180 D CA -0.457 53.581 54.000 0.063 0.000 0.842 180 D CB -0.202 40.617 40.800 0.032 0.000 1.437 180 D HN -0.710 7.712 8.370 0.165 0.048 0.507 181 E N -3.098 117.123 120.200 0.034 0.000 2.274 181 E HA -0.115 4.187 4.350 -0.080 0.000 0.194 181 E C 0.703 177.341 176.600 0.064 0.000 0.996 181 E CA 2.369 58.768 56.400 -0.003 0.000 0.840 181 E CB 0.009 29.703 29.700 -0.009 0.000 0.772 181 E HN 0.396 8.770 8.360 0.022 0.000 0.491 182 T N -6.907 107.705 114.554 0.097 0.000 3.043 182 T HA 0.205 4.610 4.350 0.092 0.000 0.272 182 T C -0.653 174.062 174.700 0.024 0.000 0.990 182 T CA -0.395 61.751 62.100 0.077 0.000 0.897 182 T CB 1.910 70.804 68.868 0.043 0.000 1.111 182 T HN -0.455 8.042 8.240 0.082 -0.208 0.529 183 T N 4.500 119.063 114.554 0.014 0.000 2.881 183 T HA 0.658 5.140 4.350 -0.145 -0.218 0.290 183 T C -2.357 172.153 174.700 -0.318 0.000 1.000 183 T CA 0.074 62.107 62.100 -0.112 0.000 0.978 183 T CB 2.834 71.695 68.868 -0.012 0.000 0.997 183 T HN -0.553 7.872 8.240 0.101 -0.125 0.443 184 I N 5.857 126.120 120.570 -0.511 0.000 2.321 184 I HA 0.246 4.127 4.170 -0.755 -0.164 0.291 184 I C -1.599 174.269 176.117 -0.415 0.000 0.998 184 I CA -0.931 59.971 61.300 -0.665 0.000 1.227 184 I CB 1.595 39.090 38.000 -0.843 0.000 1.368 184 I HN 0.564 8.510 8.210 -0.441 0.000 0.466 185 Q N 8.176 127.767 119.800 -0.348 0.000 2.288 185 Q HA 0.457 4.573 4.340 -0.670 -0.178 0.258 185 Q C -1.451 174.231 176.000 -0.530 0.000 0.957 185 Q CA -1.040 54.477 55.803 -0.476 0.000 0.919 185 Q CB 1.772 30.342 28.738 -0.280 0.000 1.185 185 Q HN 0.412 8.506 8.270 -0.293 0.000 0.408 186 L N 6.714 127.506 121.223 -0.718 0.000 2.296 186 L HA 0.615 4.778 4.340 -0.582 -0.172 0.286 186 L C -0.056 176.398 176.870 -0.694 0.000 1.023 186 L CA -1.110 53.264 54.840 -0.777 0.000 0.812 186 L CB 0.743 42.096 42.059 -1.176 0.000 1.223 186 L HN 0.137 7.859 8.230 -0.848 0.000 0.421 187 G N 0.000 108.623 108.800 -0.295 0.000 5.446 187 G HA2 0.000 nan 3.960 nan 0.000 0.244 187 G HA3 0.000 4.079 3.960 0.199 0.000 0.244 187 G CA 0.000 45.108 45.100 0.014 0.000 0.502 187 G HN 0.000 8.149 8.290 -0.235 0.000 0.925