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 2yro_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPKS GTPQLSLPFA ARLNTPMGPG RTVVVKGEVN ANAKSFNVDL DATA SEQUENCE LAGKSKDIAL HLNPRLNIKA FVRNSFLQES WGEEERNITS FPFSPGMYFE DATA SEQUENCE MIIYCDVREF KVAVNGVHSL EYKHRFKELS SIDTLEINGD IHLLEVRSWS DATA SEQUENCE GPSSG 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 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.103 45.100 0.005 0.000 0.502 2 S N 0.881 116.585 115.700 0.007 0.000 2.652 2 S HA 0.650 5.127 4.470 0.011 0.000 0.273 2 S C -0.537 174.068 174.600 0.008 0.000 1.172 2 S CA -0.638 57.567 58.200 0.009 0.000 1.009 2 S CB 1.710 64.915 63.200 0.008 0.000 1.094 2 S HN 0.645 8.958 8.310 0.005 0.000 0.471 3 S N 3.554 119.260 115.700 0.010 0.000 2.709 3 S HA 0.321 4.796 4.470 0.008 0.000 0.302 3 S C -0.441 174.165 174.600 0.011 0.000 1.127 3 S CA -0.911 57.295 58.200 0.009 0.000 0.905 3 S CB 1.733 64.937 63.200 0.008 0.000 1.151 3 S HN 0.064 8.381 8.310 0.012 0.000 0.510 4 G N -0.402 108.404 108.800 0.010 0.000 2.461 4 G HA2 0.288 4.256 3.960 0.014 0.000 0.323 4 G HA3 0.288 4.254 3.960 0.010 0.000 0.323 4 G C -0.483 174.423 174.900 0.009 0.000 1.229 4 G CA -0.095 45.011 45.100 0.011 0.000 0.941 4 G HN 0.165 8.460 8.290 0.008 0.000 0.477 5 S N 0.828 116.535 115.700 0.011 0.000 2.506 5 S HA -0.072 4.403 4.470 0.008 0.000 0.230 5 S C 0.645 175.249 174.600 0.007 0.000 1.066 5 S CA 0.418 58.623 58.200 0.009 0.000 0.940 5 S CB 0.808 64.015 63.200 0.011 0.000 0.818 5 S HN 0.343 8.661 8.310 0.013 0.000 0.518 6 S N 2.403 118.108 115.700 0.008 0.000 2.632 6 S HA 0.147 4.619 4.470 0.003 0.000 0.271 6 S C -0.414 174.187 174.600 0.002 0.000 1.260 6 S CA -0.128 58.075 58.200 0.005 0.000 1.010 6 S CB 1.429 64.633 63.200 0.007 0.000 0.965 6 S HN -0.536 7.781 8.310 0.011 0.000 0.534 7 G N -0.536 108.262 108.800 -0.003 0.000 2.513 7 G HA2 0.236 4.194 3.960 -0.002 0.000 0.317 7 G HA3 0.236 4.193 3.960 -0.005 0.000 0.317 7 G C -1.908 172.985 174.900 -0.012 0.000 1.277 7 G CA -1.895 43.202 45.100 -0.005 0.000 0.955 7 G HN 0.037 8.324 8.290 -0.005 0.000 0.484 8 P HA 0.101 4.505 4.420 -0.027 0.000 0.271 8 P C -1.168 176.121 177.300 -0.019 0.000 1.216 8 P CA -0.557 62.533 63.100 -0.016 0.000 0.771 8 P CB 1.133 32.830 31.700 -0.005 0.000 0.864 9 K N 2.157 122.537 120.400 -0.034 0.000 2.502 9 K HA 0.198 4.508 4.320 -0.016 0.000 0.254 9 K C -0.986 175.599 176.600 -0.025 0.000 0.947 9 K CA -0.516 55.754 56.287 -0.030 0.000 0.834 9 K CB 1.678 34.153 32.500 -0.041 0.000 1.112 9 K HN 0.158 8.376 8.250 -0.053 0.000 0.427 10 S N 3.965 119.666 115.700 0.002 0.000 2.707 10 S HA 0.155 4.651 4.470 0.043 0.000 0.312 10 S C -0.319 174.295 174.600 0.023 0.000 1.116 10 S CA 0.267 58.483 58.200 0.028 0.000 1.078 10 S CB 0.470 63.693 63.200 0.038 0.000 0.997 10 S HN 0.307 8.618 8.310 0.001 0.000 0.477 11 G N 5.429 114.246 108.800 0.029 0.000 4.890 11 G HA2 0.035 4.008 3.960 0.021 0.000 0.225 11 G HA3 0.035 4.003 3.960 0.013 0.000 0.225 11 G C -1.973 172.941 174.900 0.024 0.000 2.100 11 G CA 0.462 45.574 45.100 0.021 0.000 0.773 11 G HN 0.299 8.614 8.290 0.042 0.000 0.279 12 T N -1.228 113.351 114.554 0.041 0.000 2.952 12 T HA 0.384 4.749 4.350 0.026 0.000 0.305 12 T C -1.893 172.830 174.700 0.040 0.000 1.064 12 T CA -2.983 59.140 62.100 0.040 0.000 1.008 12 T CB 1.534 70.432 68.868 0.049 0.000 1.078 12 T HN -0.700 7.574 8.240 0.057 0.000 0.459 13 P HA 0.157 4.582 4.420 0.010 0.000 0.267 13 P C -1.275 176.029 177.300 0.006 0.000 1.328 13 P CA -0.010 63.097 63.100 0.013 0.000 0.990 13 P CB -0.234 31.472 31.700 0.010 0.000 1.168 14 Q N 0.478 120.272 119.800 -0.009 0.000 2.693 14 Q HA 0.178 4.496 4.340 -0.037 0.000 0.306 14 Q C -0.498 175.446 176.000 -0.092 0.000 0.969 14 Q CA -1.157 54.619 55.803 -0.045 0.000 0.757 14 Q CB 3.915 32.633 28.738 -0.033 0.000 1.494 14 Q HN -0.226 8.039 8.270 -0.009 0.000 0.459 15 L N 0.474 121.607 121.223 -0.150 0.000 2.461 15 L HA -0.033 4.256 4.340 -0.085 0.000 0.259 15 L C -0.603 176.155 176.870 -0.188 0.000 1.248 15 L CA 0.917 55.657 54.840 -0.168 0.000 0.823 15 L CB 0.565 42.438 42.059 -0.311 0.000 1.111 15 L HN 0.396 8.529 8.230 -0.162 0.000 0.516 16 S N -2.070 113.568 115.700 -0.104 0.000 2.570 16 S HA 0.224 4.594 4.470 -0.167 0.000 0.270 16 S C -1.822 172.784 174.600 0.010 0.000 1.149 16 S CA -0.453 57.697 58.200 -0.084 0.000 0.837 16 S CB 3.132 66.304 63.200 -0.046 0.000 1.124 16 S HN -0.189 8.103 8.310 -0.031 0.000 0.465 17 L N 1.355 122.580 121.223 0.003 0.000 2.360 17 L HA 0.546 5.074 4.340 0.118 -0.117 0.271 17 L C -1.629 175.265 176.870 0.039 0.000 1.057 17 L CA -2.070 52.803 54.840 0.055 0.000 0.803 17 L CB 0.521 42.605 42.059 0.042 0.000 1.207 17 L HN 0.382 8.591 8.230 -0.036 0.000 0.445 18 P HA 0.063 4.702 4.420 0.079 -0.172 0.271 18 P C -1.989 175.378 177.300 0.112 0.000 1.216 18 P CA -0.297 62.842 63.100 0.065 0.000 0.771 18 P CB 0.407 32.122 31.700 0.025 0.000 0.864 19 F N 6.181 126.121 119.950 -0.016 0.000 2.350 19 F HA 0.177 4.691 4.527 -0.021 0.000 0.365 19 F C -2.269 173.526 175.800 -0.008 0.000 1.122 19 F CA -1.601 56.389 58.000 -0.017 0.000 1.139 19 F CB 1.258 40.245 39.000 -0.022 0.000 1.220 19 F HN 0.710 9.149 8.300 0.230 0.000 0.499 20 A N 7.970 130.482 122.820 -0.513 0.000 2.431 20 A HA 0.519 4.641 4.320 -0.564 -0.140 0.318 20 A C -1.919 175.334 177.584 -0.551 0.000 1.330 20 A CA -0.959 50.771 52.037 -0.510 0.000 0.804 20 A CB 0.700 19.566 19.000 -0.224 0.000 1.135 20 A HN 0.329 8.315 8.150 -0.274 0.000 0.483 21 A N 3.953 126.321 122.820 -0.754 0.000 2.515 21 A HA 0.546 4.719 4.320 -0.244 0.000 0.296 21 A C -2.797 174.650 177.584 -0.228 0.000 1.094 21 A CA -0.988 50.808 52.037 -0.401 0.000 0.718 21 A CB 3.198 22.021 19.000 -0.295 0.000 1.307 21 A HN 0.174 7.730 8.150 -0.990 0.000 0.408 22 R N 0.025 120.467 120.500 -0.096 0.000 2.732 22 R HA 0.731 5.176 4.340 -0.054 -0.137 0.278 22 R C -0.658 175.646 176.300 0.007 0.000 0.976 22 R CA -1.354 54.720 56.100 -0.043 0.000 0.963 22 R CB 1.864 32.145 30.300 -0.033 0.000 1.150 22 R HN 0.129 8.354 8.270 -0.074 0.000 0.478 23 L N 1.239 122.475 121.223 0.022 0.000 2.350 23 L HA 0.146 4.521 4.340 0.058 0.000 0.275 23 L C 0.233 177.125 176.870 0.037 0.000 1.099 23 L CA -0.881 53.985 54.840 0.044 0.000 0.808 23 L CB 0.955 43.045 42.059 0.052 0.000 1.149 23 L HN 0.348 8.479 8.230 0.013 0.106 0.442 24 N N -0.339 118.386 118.700 0.043 0.000 2.133 24 N HA -0.232 4.527 4.740 0.031 0.000 0.193 24 N C -0.067 175.463 175.510 0.033 0.000 1.012 24 N CA 2.028 55.100 53.050 0.037 0.000 0.871 24 N CB 0.069 38.581 38.487 0.041 0.000 1.011 24 N HN 0.259 8.670 8.380 0.051 0.000 0.435 25 T N -3.471 111.106 114.554 0.038 0.000 2.906 25 T HA 0.367 4.735 4.350 0.031 0.000 0.295 25 T C -2.591 172.132 174.700 0.038 0.000 1.061 25 T CA -3.153 58.968 62.100 0.036 0.000 1.000 25 T CB 1.368 70.258 68.868 0.038 0.000 1.103 25 T HN -0.727 7.524 8.240 0.044 0.015 0.486 26 P HA 0.051 4.622 4.420 0.043 -0.125 0.271 26 P C 0.011 177.339 177.300 0.046 0.000 1.233 26 P CA -0.307 62.819 63.100 0.042 0.000 0.764 26 P CB 0.002 31.727 31.700 0.041 0.000 0.825 27 M N 3.793 123.426 119.600 0.054 0.000 1.878 27 M HA 0.122 4.632 4.480 0.049 0.000 0.236 27 M C -1.197 175.140 176.300 0.061 0.000 1.315 27 M CA 1.253 56.587 55.300 0.057 0.000 0.986 27 M CB 1.063 33.702 32.600 0.064 0.000 1.324 27 M HN 0.238 8.561 8.290 0.055 0.000 0.474 28 G N -4.166 104.667 108.800 0.054 0.000 2.512 28 G HA2 0.007 4.091 3.960 0.053 0.000 0.181 28 G HA3 0.007 3.967 3.960 0.000 0.000 0.181 28 G C -2.863 172.019 174.900 -0.030 0.000 1.173 28 G CA 0.076 45.189 45.100 0.022 0.000 0.988 28 G HN 0.150 8.471 8.290 0.053 0.000 0.485 29 P HA -0.214 4.090 4.420 -0.194 0.000 0.271 29 P C -0.360 176.900 177.300 -0.066 0.000 1.218 29 P CA 0.372 63.395 63.100 -0.129 0.000 0.780 29 P CB 0.190 31.811 31.700 -0.130 0.000 0.901 30 G N 4.048 112.794 108.800 -0.090 0.000 2.347 30 G HA2 -0.438 3.619 3.960 0.162 0.000 0.247 30 G HA3 -0.438 3.565 3.960 0.071 0.000 0.247 30 G C 0.044 175.016 174.900 0.119 0.000 1.037 30 G CA 0.216 45.354 45.100 0.063 0.000 0.622 30 G HN 0.784 8.817 8.290 -0.234 0.117 0.521 31 R N 2.562 123.090 120.500 0.046 0.000 2.582 31 R HA 0.144 4.523 4.340 0.065 0.000 0.271 31 R C -1.084 175.246 176.300 0.051 0.000 1.078 31 R CA -0.778 55.352 56.100 0.050 0.000 1.127 31 R CB 0.639 30.959 30.300 0.033 0.000 1.038 31 R HN -0.674 7.467 8.270 0.002 0.130 0.500 32 T N 3.392 117.909 114.554 -0.062 0.000 2.906 32 T HA 0.555 5.112 4.350 0.001 -0.207 0.302 32 T C -1.483 173.019 174.700 -0.330 0.000 1.002 32 T CA -0.350 61.643 62.100 -0.177 0.000 0.988 32 T CB 1.645 70.281 68.868 -0.386 0.000 0.972 32 T HN -0.193 7.985 8.240 -0.103 0.000 0.447 33 V N 8.842 128.662 119.914 -0.156 0.000 2.333 33 V HA 0.327 4.473 4.120 -0.170 -0.128 0.274 33 V C -0.687 175.340 176.094 -0.110 0.000 1.028 33 V CA -0.968 61.258 62.300 -0.124 0.000 0.851 33 V CB 0.033 31.848 31.823 -0.013 0.000 1.000 33 V HN 0.778 8.937 8.190 -0.052 0.000 0.456 34 V N 5.376 125.192 119.914 -0.163 0.000 2.732 34 V HA 1.028 5.368 4.120 -0.007 -0.225 0.310 34 V C -1.150 174.956 176.094 0.020 0.000 1.053 34 V CA -2.946 59.322 62.300 -0.054 0.000 0.957 34 V CB 2.708 34.503 31.823 -0.048 0.000 1.018 34 V HN 0.402 8.452 8.190 -0.232 0.000 0.452 35 V N 3.473 123.413 119.914 0.044 0.000 2.357 35 V HA 0.211 4.317 4.120 -0.022 0.000 0.281 35 V C -1.180 174.834 176.094 -0.133 0.000 1.015 35 V CA -0.618 61.678 62.300 -0.007 0.000 0.827 35 V CB 1.320 33.181 31.823 0.065 0.000 1.018 35 V HN 0.537 8.771 8.190 0.074 0.000 0.432 36 K N 7.582 127.894 120.400 -0.147 0.000 2.248 36 K HA 0.326 4.447 4.320 -0.332 0.000 0.281 36 K C -0.795 175.524 176.600 -0.469 0.000 1.054 36 K CA -0.468 55.667 56.287 -0.253 0.000 0.903 36 K CB 1.209 33.713 32.500 0.006 0.000 1.077 36 K HN -0.245 7.957 8.250 -0.079 0.000 0.474 37 G N 2.688 110.946 108.800 -0.903 0.000 2.731 37 G HA2 0.657 4.345 3.960 -0.454 0.000 0.309 37 G HA3 0.657 4.266 3.960 -0.669 -0.050 0.309 37 G C -2.647 171.677 174.900 -0.961 0.000 1.273 37 G CA 0.074 44.711 45.100 -0.770 0.000 0.798 37 G HN -0.343 7.223 8.290 -1.207 0.000 0.509 38 E N -2.065 117.843 120.200 -0.486 0.000 2.321 38 E HA 0.572 4.877 4.350 -0.332 -0.154 0.281 38 E C -1.249 175.300 176.600 -0.086 0.000 0.910 38 E CA -0.739 55.486 56.400 -0.292 0.000 0.770 38 E CB 5.290 34.848 29.700 -0.237 0.000 1.225 38 E HN 0.278 8.471 8.360 -0.278 0.000 0.417 39 V N 3.540 123.452 119.914 -0.004 0.000 2.881 39 V HA -0.078 3.982 4.120 -0.100 0.000 0.303 39 V C -0.877 175.202 176.094 -0.025 0.000 1.070 39 V CA 0.198 62.470 62.300 -0.046 0.000 1.074 39 V CB 0.708 32.490 31.823 -0.069 0.000 1.012 39 V HN 0.136 8.360 8.190 0.057 0.000 0.482 40 N N 4.057 122.744 118.700 -0.021 0.000 2.530 40 N HA 0.042 4.776 4.740 -0.010 0.000 0.277 40 N C 1.098 176.611 175.510 0.005 0.000 1.168 40 N CA -0.561 52.486 53.050 -0.005 0.000 0.979 40 N CB 0.832 39.321 38.487 0.004 0.000 1.141 40 N HN -0.068 8.291 8.380 -0.035 0.000 0.459 41 A N 1.663 124.487 122.820 0.006 0.000 1.908 41 A HA -0.280 4.051 4.320 0.019 0.000 0.218 41 A C 0.124 177.718 177.584 0.017 0.000 1.181 41 A CA 2.780 54.825 52.037 0.013 0.000 0.627 41 A CB -0.024 18.982 19.000 0.009 0.000 0.818 41 A HN 0.416 8.567 8.150 0.001 0.000 0.445 42 N N -3.044 115.664 118.700 0.013 0.000 2.458 42 N HA 0.043 4.793 4.740 0.017 0.000 0.274 42 N C -1.598 173.921 175.510 0.015 0.000 1.242 42 N CA -0.627 52.432 53.050 0.014 0.000 0.904 42 N CB -0.513 37.979 38.487 0.010 0.000 1.206 42 N HN -0.219 8.158 8.380 0.010 0.009 0.510 43 A N -0.165 122.666 122.820 0.019 0.000 2.409 43 A HA 0.080 4.411 4.320 0.018 0.000 0.267 43 A C -0.270 177.333 177.584 0.031 0.000 1.127 43 A CA -0.194 51.857 52.037 0.022 0.000 0.795 43 A CB 0.571 19.579 19.000 0.015 0.000 1.061 43 A HN -0.560 7.435 8.150 0.020 0.167 0.502 44 K N 3.380 123.794 120.400 0.023 0.000 1.991 44 K HA -0.167 4.158 4.320 0.008 0.000 0.207 44 K C -0.526 176.083 176.600 0.015 0.000 1.045 44 K CA 1.944 58.237 56.287 0.010 0.000 0.937 44 K CB 0.742 33.238 32.500 -0.007 0.000 0.720 44 K HN 0.438 8.700 8.250 0.019 0.000 0.438 45 S N -7.489 108.227 115.700 0.027 0.000 2.614 45 S HA 0.057 4.578 4.470 0.085 0.000 0.280 45 S C -2.000 172.631 174.600 0.051 0.000 1.111 45 S CA -0.404 57.801 58.200 0.009 0.000 0.847 45 S CB 1.942 65.070 63.200 -0.118 0.000 1.079 45 S HN -0.733 7.595 8.310 0.031 0.000 0.452 46 F N -0.749 119.064 119.950 -0.228 0.000 2.631 46 F HA 0.364 4.811 4.527 -0.132 0.000 0.350 46 F C -2.286 173.385 175.800 -0.215 0.000 1.080 46 F CA -1.823 56.054 58.000 -0.205 0.000 1.026 46 F CB 2.433 41.290 39.000 -0.238 0.000 1.347 46 F HN -0.034 8.108 8.300 -0.264 0.000 0.501 47 N N -4.503 114.146 118.700 -0.086 0.000 2.745 47 N HA 0.161 4.794 4.740 -0.374 -0.118 0.256 47 N C -2.372 173.165 175.510 0.045 0.000 1.268 47 N CA 0.052 53.016 53.050 -0.144 0.000 0.887 47 N CB 4.132 42.590 38.487 -0.048 0.000 1.575 47 N HN 0.375 8.839 8.380 0.140 0.000 0.496 48 V N 0.367 120.309 119.914 0.047 0.000 2.380 48 V HA 0.187 4.387 4.120 0.134 0.000 0.286 48 V C -2.071 174.106 176.094 0.139 0.000 1.015 48 V CA -0.873 61.495 62.300 0.114 0.000 0.834 48 V CB 2.307 34.206 31.823 0.126 0.000 1.009 48 V HN 0.168 8.336 8.190 -0.037 0.000 0.428 49 D N 7.712 128.192 120.400 0.134 0.000 2.359 49 D HA 0.200 4.961 4.640 0.202 0.000 0.230 49 D C -1.889 174.435 176.300 0.040 0.000 1.118 49 D CA -0.561 53.510 54.000 0.118 0.000 0.844 49 D CB 0.741 41.578 40.800 0.062 0.000 1.059 49 D HN -0.086 8.350 8.370 0.110 0.000 0.493 50 L N 6.199 127.430 121.223 0.012 0.000 2.277 50 L HA 0.279 4.598 4.340 -0.034 0.000 0.284 50 L C -2.541 174.275 176.870 -0.090 0.000 1.028 50 L CA -0.707 54.105 54.840 -0.047 0.000 0.835 50 L CB 0.919 42.921 42.059 -0.094 0.000 1.215 50 L HN -0.052 8.200 8.230 0.036 0.000 0.425 51 L N 2.025 123.193 121.223 -0.092 0.000 2.256 51 L HA 0.854 5.209 4.340 -0.209 -0.141 0.261 51 L C -1.731 175.068 176.870 -0.119 0.000 1.022 51 L CA -2.939 51.818 54.840 -0.139 0.000 0.828 51 L CB 2.972 44.964 42.059 -0.111 0.000 1.374 51 L HN -0.567 7.620 8.230 -0.071 0.000 0.436 52 A N -2.112 120.623 122.820 -0.142 0.000 2.322 52 A HA 0.403 4.787 4.320 -0.027 -0.080 0.327 52 A C 0.346 177.911 177.584 -0.031 0.000 1.394 52 A CA -1.692 50.312 52.037 -0.055 0.000 0.921 52 A CB 0.278 19.279 19.000 0.002 0.000 1.153 52 A HN -0.144 7.780 8.150 -0.210 0.100 0.523 53 G N 3.863 112.648 108.800 -0.026 0.000 2.606 53 G HA2 -0.439 3.501 3.960 -0.034 0.000 0.223 53 G HA3 -0.439 3.685 3.960 -0.020 -0.176 0.223 53 G C 1.186 176.082 174.900 -0.006 0.000 1.106 53 G CA 2.164 47.251 45.100 -0.022 0.000 0.745 53 G HN 0.849 9.218 8.290 -0.027 -0.095 0.597 54 K N 1.243 121.651 120.400 0.013 0.000 2.000 54 K HA -0.203 4.128 4.320 0.019 0.000 0.218 54 K C 1.100 177.713 176.600 0.021 0.000 1.053 54 K CA 2.374 58.677 56.287 0.026 0.000 0.946 54 K CB 0.134 32.667 32.500 0.055 0.000 0.723 54 K HN -0.498 7.877 8.250 0.020 -0.113 0.446 55 S N -4.019 111.697 115.700 0.027 0.000 2.741 55 S HA 0.099 4.574 4.470 0.008 0.000 0.247 55 S C -1.820 172.768 174.600 -0.020 0.000 1.050 55 S CA -0.989 57.221 58.200 0.015 0.000 1.025 55 S CB 0.423 63.654 63.200 0.052 0.000 0.897 55 S HN -0.447 7.886 8.310 0.038 0.000 0.508 56 K N -0.811 119.570 120.400 -0.033 0.000 3.264 56 K HA -0.414 3.901 4.320 -0.058 -0.030 0.267 56 K C -1.368 175.182 176.600 -0.082 0.000 0.886 56 K CA 1.170 57.425 56.287 -0.052 0.000 0.665 56 K CB -1.925 30.554 32.500 -0.035 0.000 1.447 56 K HN -0.374 7.672 8.250 -0.022 0.191 0.464 57 D N -1.665 118.652 120.400 -0.137 0.000 2.303 57 D HA 0.192 4.727 4.640 -0.175 0.000 0.236 57 D C -0.236 175.866 176.300 -0.330 0.000 1.068 57 D CA -0.656 53.208 54.000 -0.227 0.000 0.830 57 D CB 1.908 42.563 40.800 -0.241 0.000 1.109 57 D HN -0.838 7.446 8.370 -0.129 0.008 0.496 58 I N 4.820 125.257 120.570 -0.221 0.000 2.483 58 I HA -0.204 4.006 4.170 -0.170 -0.142 0.291 58 I C -0.098 175.885 176.117 -0.223 0.000 1.112 58 I CA 0.824 62.021 61.300 -0.171 0.000 1.350 58 I CB -0.894 37.076 38.000 -0.050 0.000 1.419 58 I HN -0.078 8.037 8.210 -0.158 0.000 0.523 59 A N 9.003 131.636 122.820 -0.311 0.000 1.897 59 A HA -0.029 4.140 4.320 -0.253 0.000 0.215 59 A C -0.650 176.960 177.584 0.045 0.000 1.181 59 A CA 1.906 53.821 52.037 -0.203 0.000 0.620 59 A CB 1.100 20.004 19.000 -0.159 0.000 0.821 59 A HN 0.467 8.427 8.150 -0.317 0.000 0.443 60 L N -2.964 118.226 121.223 -0.056 0.000 2.464 60 L HA 0.256 4.658 4.340 0.104 0.000 0.266 60 L C -2.881 174.018 176.870 0.049 0.000 0.965 60 L CA 0.355 55.177 54.840 -0.031 0.000 0.833 60 L CB 3.941 45.812 42.059 -0.312 0.000 1.296 60 L HN -0.692 7.470 8.230 -0.114 0.000 0.405 61 H N 7.730 126.797 119.070 -0.005 0.000 2.953 61 H HA 0.545 5.274 4.556 0.018 -0.162 0.290 61 H C -2.003 173.314 175.328 -0.018 0.000 1.113 61 H CA -1.994 54.077 56.048 0.038 0.000 1.454 61 H CB 1.005 30.897 29.762 0.216 0.000 1.525 61 H HN 0.699 9.033 8.280 0.090 0.000 0.505 62 L N 8.420 129.478 121.223 -0.275 0.000 2.264 62 L HA 0.412 4.751 4.340 -0.264 -0.157 0.287 62 L C -1.573 175.060 176.870 -0.396 0.000 1.039 62 L CA -0.997 53.700 54.840 -0.237 0.000 0.829 62 L CB 0.683 42.786 42.059 0.074 0.000 1.211 62 L HN -0.321 7.854 8.230 -0.092 0.000 0.427 63 N N 4.471 122.815 118.700 -0.593 0.000 2.626 63 N HA 0.386 4.785 4.740 -0.568 0.000 0.242 63 N C -2.374 172.726 175.510 -0.682 0.000 1.005 63 N CA -3.086 49.617 53.050 -0.578 0.000 0.905 63 N CB 2.847 41.088 38.487 -0.411 0.000 1.128 63 N HN -0.068 7.948 8.380 -0.608 0.000 0.512 64 P HA 0.040 3.811 4.420 -1.081 0.000 0.274 64 P C -1.554 175.365 177.300 -0.636 0.000 1.260 64 P CA -0.266 62.208 63.100 -1.044 0.000 0.793 64 P CB 1.154 32.007 31.700 -1.411 0.000 1.048 65 R N -4.492 115.799 120.500 -0.348 0.000 2.548 65 R HA 0.242 4.431 4.340 -0.251 0.000 0.280 65 R C -0.030 176.102 176.300 -0.280 0.000 1.061 65 R CA -0.776 55.139 56.100 -0.308 0.000 0.915 65 R CB 3.066 33.163 30.300 -0.338 0.000 1.210 65 R HN -0.092 8.069 8.270 -0.182 0.000 0.442 66 L N 3.206 124.413 121.223 -0.027 0.000 2.269 66 L HA 0.016 4.516 4.340 0.267 0.000 0.200 66 L C 0.493 177.346 176.870 -0.028 0.000 1.069 66 L CA 1.354 56.262 54.840 0.114 0.000 0.804 66 L CB 0.556 42.737 42.059 0.203 0.000 0.987 66 L HN 0.031 8.239 8.230 -0.037 0.000 0.468 67 N N -0.788 117.885 118.700 -0.045 0.000 2.053 67 N HA -0.321 4.405 4.740 -0.022 0.000 0.200 67 N C 1.684 177.146 175.510 -0.080 0.000 1.041 67 N CA 2.869 55.888 53.050 -0.052 0.000 0.882 67 N CB 0.112 38.562 38.487 -0.061 0.000 1.080 67 N HN -0.561 7.795 8.380 -0.039 0.000 0.481 68 I N -5.953 114.539 120.570 -0.130 0.000 3.419 68 I HA 0.018 4.130 4.170 -0.097 0.000 0.286 68 I C -0.794 175.194 176.117 -0.215 0.000 1.268 68 I CA 0.104 61.321 61.300 -0.139 0.000 1.414 68 I CB -0.119 37.803 38.000 -0.132 0.000 1.074 68 I HN -0.214 7.908 8.210 -0.146 0.000 0.457 69 K N -4.120 116.061 120.400 -0.366 0.000 3.239 69 K HA -0.425 3.378 4.320 -1.255 -0.236 0.270 69 K C -1.925 174.220 176.600 -0.758 0.000 1.083 69 K CA 0.790 56.641 56.287 -0.728 0.000 0.782 69 K CB -2.747 29.563 32.500 -0.317 0.000 1.290 69 K HN -0.131 7.781 8.250 -0.326 0.142 0.474 70 A N -1.896 120.534 122.820 -0.650 0.000 2.319 70 A HA 0.235 4.398 4.320 -0.261 0.000 0.310 70 A C -1.619 175.803 177.584 -0.269 0.000 1.152 70 A CA -1.549 50.278 52.037 -0.351 0.000 0.783 70 A CB 1.857 20.736 19.000 -0.202 0.000 1.184 70 A HN -0.375 7.399 8.150 -0.626 0.000 0.474 71 F N 4.442 124.290 119.950 -0.170 0.000 2.420 71 F HA 0.010 4.538 4.527 0.002 0.000 0.352 71 F C -1.729 174.018 175.800 -0.089 0.000 1.108 71 F CA -0.855 57.132 58.000 -0.022 0.000 1.162 71 F CB 1.660 40.739 39.000 0.133 0.000 1.118 71 F HN 0.330 8.700 8.300 0.117 0.000 0.510 72 V N 7.846 127.888 119.914 0.213 0.000 2.459 72 V HA 0.379 4.706 4.120 0.065 -0.168 0.295 72 V C -1.472 174.650 176.094 0.047 0.000 1.029 72 V CA -1.822 60.512 62.300 0.057 0.000 0.874 72 V CB 1.786 33.534 31.823 -0.124 0.000 0.985 72 V HN -0.254 7.900 8.190 -0.059 0.000 0.438 73 R N 5.409 125.877 120.500 -0.053 0.000 2.500 73 R HA 0.596 4.915 4.340 -0.279 -0.147 0.299 73 R C -1.789 174.297 176.300 -0.357 0.000 1.038 73 R CA -2.195 53.742 56.100 -0.272 0.000 0.903 73 R CB 1.550 31.625 30.300 -0.375 0.000 1.177 73 R HN 0.306 8.560 8.270 -0.025 0.000 0.455 74 N N 2.688 121.244 118.700 -0.241 0.000 2.853 74 N HA 0.486 5.283 4.740 0.095 0.000 0.258 74 N C -2.083 173.603 175.510 0.293 0.000 1.444 74 N CA -0.820 52.286 53.050 0.094 0.000 0.837 74 N CB 4.464 43.132 38.487 0.302 0.000 1.489 74 N HN 0.267 8.499 8.380 -0.246 0.000 0.529 75 S N -2.103 113.879 115.700 0.470 0.000 2.570 75 S HA 0.196 4.890 4.470 0.374 0.000 0.286 75 S C -2.436 172.339 174.600 0.292 0.000 1.099 75 S CA -0.753 57.683 58.200 0.392 0.000 0.913 75 S CB 1.608 65.027 63.200 0.366 0.000 1.085 75 S HN 0.374 8.983 8.310 0.499 0.000 0.480 76 F N 6.340 126.138 119.950 -0.252 0.000 2.366 76 F HA 0.703 5.013 4.527 -0.712 -0.211 0.366 76 F C -2.437 173.123 175.800 -0.400 0.000 1.096 76 F CA -1.895 55.679 58.000 -0.710 0.000 1.060 76 F CB 2.312 40.408 39.000 -1.506 0.000 1.282 76 F HN -0.421 7.917 8.300 0.064 0.000 0.450 77 L N 3.989 124.880 121.223 -0.554 0.000 2.365 77 L HA 0.370 4.497 4.340 -0.355 0.000 0.273 77 L C -0.472 176.100 176.870 -0.496 0.000 1.000 77 L CA -1.047 53.559 54.840 -0.389 0.000 0.819 77 L CB 2.166 44.163 42.059 -0.104 0.000 1.284 77 L HN 0.040 7.967 8.230 -0.505 0.000 0.418 78 Q N 2.148 121.717 119.800 -0.385 0.000 2.468 78 Q HA -0.377 3.825 4.340 -0.229 0.000 0.289 78 Q C -1.242 174.479 176.000 -0.465 0.000 1.299 78 Q CA 1.039 56.653 55.803 -0.315 0.000 0.838 78 Q CB -1.397 27.226 28.738 -0.192 0.000 1.195 78 Q HN 0.819 8.911 8.270 -0.297 0.000 0.456 79 E N -5.023 114.704 120.200 -0.788 0.000 2.389 79 E HA -0.340 3.265 4.350 -1.242 0.000 0.243 79 E C -1.769 174.312 176.600 -0.866 0.000 1.154 79 E CA 1.041 56.924 56.400 -0.862 0.000 0.723 79 E CB -0.522 29.045 29.700 -0.223 0.000 1.261 79 E HN 0.235 8.089 8.360 -0.829 0.009 0.390 80 S N -2.438 112.442 115.700 -1.367 0.000 2.548 80 S HA 0.277 4.703 4.470 -0.073 0.000 0.276 80 S C -2.104 172.313 174.600 -0.304 0.000 1.129 80 S CA -0.771 57.144 58.200 -0.475 0.000 0.931 80 S CB 2.333 65.397 63.200 -0.225 0.000 1.068 80 S HN -0.844 6.234 8.310 -1.892 0.097 0.480 81 W N 4.699 126.221 121.300 0.370 0.000 2.390 81 W HA 0.348 5.484 4.660 0.541 -0.152 0.312 81 W C 0.805 177.446 176.519 0.202 0.000 1.123 81 W CA -0.610 56.970 57.345 0.392 0.000 1.202 81 W CB 1.392 31.029 29.460 0.296 0.000 1.251 81 W HN 0.150 8.642 8.180 0.519 0.000 0.511 82 G N 3.559 112.632 108.800 0.455 0.000 2.679 82 G HA2 0.033 4.129 3.960 0.227 0.000 0.158 82 G HA3 0.033 4.248 3.960 0.307 -0.070 0.158 82 G C -0.812 174.252 174.900 0.273 0.000 1.702 82 G CA -0.120 45.163 45.100 0.306 0.000 1.041 82 G HN -0.099 8.514 8.290 0.539 0.000 0.507 83 E N 1.100 121.441 120.200 0.236 0.000 2.145 83 E HA 0.124 4.567 4.350 0.155 0.000 0.262 83 E C -1.297 175.404 176.600 0.169 0.000 0.883 83 E CA -0.783 55.722 56.400 0.175 0.000 0.748 83 E CB 1.323 31.104 29.700 0.136 0.000 1.140 83 E HN -0.065 8.481 8.360 0.258 -0.031 0.417 84 E N 5.966 126.237 120.200 0.118 0.000 2.257 84 E HA -0.071 4.332 4.350 0.088 0.000 0.278 84 E C -0.151 176.483 176.600 0.056 0.000 1.049 84 E CA 0.122 56.565 56.400 0.071 0.000 0.876 84 E CB 0.661 30.364 29.700 0.006 0.000 1.035 84 E HN 0.272 8.694 8.360 0.103 0.000 0.419 85 E N 3.087 123.325 120.200 0.064 0.000 2.259 85 E HA 0.255 4.633 4.350 0.046 0.000 0.257 85 E C -1.194 175.428 176.600 0.036 0.000 0.998 85 E CA -1.354 55.079 56.400 0.055 0.000 0.866 85 E CB 1.827 31.576 29.700 0.081 0.000 1.220 85 E HN 0.196 8.599 8.360 0.071 0.000 0.415 86 R N -0.939 119.579 120.500 0.030 0.000 2.585 86 R HA 0.428 4.959 4.340 0.043 -0.165 0.288 86 R C -0.933 175.381 176.300 0.023 0.000 1.194 86 R CA -0.098 56.016 56.100 0.024 0.000 1.006 86 R CB 1.029 31.327 30.300 -0.004 0.000 1.229 86 R HN 0.284 8.573 8.270 0.031 0.000 0.412 87 N N 4.003 122.723 118.700 0.034 0.000 3.429 87 N HA 0.090 4.845 4.740 0.025 0.000 0.221 87 N C -1.920 173.613 175.510 0.038 0.000 1.195 87 N CA 1.168 54.236 53.050 0.030 0.000 0.938 87 N CB 1.347 39.850 38.487 0.025 0.000 1.609 87 N HN 0.348 8.756 8.380 0.047 0.000 0.704 88 I N 1.670 122.273 120.570 0.055 0.000 2.619 88 I HA 0.514 4.713 4.170 0.048 0.000 0.292 88 I C -0.770 175.390 176.117 0.072 0.000 1.100 88 I CA -0.887 60.458 61.300 0.074 0.000 1.043 88 I CB 3.393 41.486 38.000 0.155 0.000 1.239 88 I HN -0.090 8.149 8.210 0.049 0.000 0.420 89 T N 3.903 118.493 114.554 0.061 0.000 2.881 89 T HA -0.089 4.288 4.350 0.046 0.000 0.270 89 T C 0.075 174.817 174.700 0.069 0.000 1.068 89 T CA 1.624 63.757 62.100 0.054 0.000 1.131 89 T CB 0.033 68.927 68.868 0.044 0.000 0.871 89 T HN 0.234 8.506 8.240 0.053 0.000 0.479 90 S N -2.659 113.101 115.700 0.099 0.000 2.586 90 S HA 0.035 4.584 4.470 0.131 0.000 0.277 90 S C -2.815 171.911 174.600 0.211 0.000 1.131 90 S CA -0.455 57.821 58.200 0.126 0.000 0.848 90 S CB 1.182 64.429 63.200 0.078 0.000 1.091 90 S HN -0.779 7.561 8.310 0.106 0.033 0.453 91 F N 3.817 123.787 119.950 0.033 0.000 2.308 91 F HA 0.424 4.978 4.527 0.046 0.000 0.370 91 F C -1.001 174.807 175.800 0.015 0.000 1.100 91 F CA -3.352 54.673 58.000 0.042 0.000 1.108 91 F CB 1.386 40.430 39.000 0.073 0.000 1.293 91 F HN 0.157 8.626 8.300 0.282 0.000 0.478 92 P HA -0.173 4.162 4.420 -0.141 0.000 0.215 92 P C -0.892 176.200 177.300 -0.347 0.000 1.157 92 P CA 0.187 63.096 63.100 -0.319 0.000 0.859 92 P CB 0.155 31.625 31.700 -0.383 0.000 0.786 93 F N -0.658 118.922 119.950 -0.616 0.000 2.604 93 F HA -0.213 4.126 4.527 -0.313 0.000 0.390 93 F C -0.403 175.267 175.800 -0.217 0.000 1.053 93 F CA 0.887 58.586 58.000 -0.502 0.000 1.256 93 F CB 0.041 38.583 39.000 -0.764 0.000 0.996 93 F HN -0.093 7.402 8.300 -1.341 0.000 0.564 94 S N 2.503 118.285 115.700 0.137 0.000 2.540 94 S HA 0.218 4.777 4.470 0.147 0.000 0.275 94 S C -2.541 172.117 174.600 0.096 0.000 1.123 94 S CA -2.872 55.400 58.200 0.120 0.000 0.907 94 S CB 2.722 65.978 63.200 0.093 0.000 1.081 94 S HN -0.170 8.241 8.310 0.169 0.000 0.476 95 P HA 0.075 4.581 4.420 0.037 -0.064 0.270 95 P C -0.318 177.008 177.300 0.044 0.000 1.242 95 P CA 0.000 63.133 63.100 0.054 0.000 0.768 95 P CB 0.177 31.910 31.700 0.054 0.000 0.820 96 G N 3.486 112.305 108.800 0.031 0.000 2.204 96 G HA2 -0.271 3.850 3.960 0.008 0.000 0.244 96 G HA3 -0.271 3.703 3.960 0.023 0.000 0.244 96 G C -1.312 173.615 174.900 0.045 0.000 1.062 96 G CA 0.084 45.198 45.100 0.025 0.000 0.798 96 G HN 0.141 8.317 8.290 0.021 0.127 0.496 97 M N -3.698 115.943 119.600 0.069 0.000 2.704 97 M HA 0.371 4.913 4.480 0.103 0.000 0.284 97 M C -3.069 173.317 176.300 0.143 0.000 1.275 97 M CA -2.356 53.012 55.300 0.112 0.000 0.811 97 M CB 2.582 35.258 32.600 0.127 0.000 1.741 97 M HN -0.796 7.533 8.290 0.065 0.000 0.458 98 Y N 2.447 122.779 120.300 0.052 0.000 2.434 98 Y HA 0.295 4.956 4.550 -0.039 -0.135 0.341 98 Y C -1.575 174.373 175.900 0.080 0.000 0.965 98 Y CA -1.139 56.967 58.100 0.011 0.000 1.205 98 Y CB 1.050 39.494 38.460 -0.027 0.000 1.121 98 Y HN -0.091 8.342 8.280 0.255 0.000 0.507 99 F N 5.255 125.179 119.950 -0.044 0.000 2.480 99 F HA 0.518 5.343 4.527 0.153 -0.206 0.329 99 F C -2.255 173.573 175.800 0.046 0.000 1.091 99 F CA -2.866 55.182 58.000 0.081 0.000 0.972 99 F CB 3.688 42.799 39.000 0.185 0.000 1.150 99 F HN -0.310 7.788 8.300 -0.338 0.000 0.467 100 E N 5.458 125.794 120.200 0.226 0.000 2.216 100 E HA 0.462 4.939 4.350 -0.107 -0.190 0.260 100 E C -1.713 175.057 176.600 0.284 0.000 0.880 100 E CA -2.069 54.412 56.400 0.134 0.000 0.765 100 E CB 3.767 33.583 29.700 0.193 0.000 1.174 100 E HN 0.152 8.934 8.360 0.348 -0.213 0.417 101 M N 8.457 128.242 119.600 0.309 0.000 2.080 101 M HA 0.480 5.344 4.480 0.310 -0.198 0.350 101 M C -1.809 174.602 176.300 0.184 0.000 1.173 101 M CA -0.302 55.189 55.300 0.318 0.000 1.052 101 M CB 2.161 35.023 32.600 0.436 0.000 1.577 101 M HN -0.122 8.298 8.290 0.216 0.000 0.455 102 I N 7.614 128.275 120.570 0.151 0.000 2.330 102 I HA 0.161 4.363 4.170 0.054 0.000 0.289 102 I C -1.605 174.579 176.117 0.112 0.000 1.001 102 I CA -0.748 60.611 61.300 0.099 0.000 1.193 102 I CB 0.682 38.744 38.000 0.104 0.000 1.345 102 I HN 0.640 8.946 8.210 0.158 0.000 0.461 103 I N 8.635 129.258 120.570 0.088 0.000 2.337 103 I HA 0.357 4.830 4.170 0.167 -0.202 0.285 103 I C -1.600 174.627 176.117 0.183 0.000 1.041 103 I CA -1.215 60.167 61.300 0.136 0.000 1.199 103 I CB 0.744 38.801 38.000 0.096 0.000 1.370 103 I HN 0.504 8.623 8.210 0.033 0.111 0.470 104 Y N 9.510 129.875 120.300 0.109 0.000 2.387 104 Y HA 0.559 5.291 4.550 0.055 -0.149 0.336 104 Y C -1.954 174.060 175.900 0.190 0.000 1.067 104 Y CA -1.852 56.310 58.100 0.104 0.000 1.114 104 Y CB 3.517 42.024 38.460 0.078 0.000 1.208 104 Y HN -0.312 8.160 8.280 0.320 0.000 0.458 105 C N 6.522 125.441 119.300 -0.634 0.000 2.281 105 C HA 0.335 4.702 4.460 -0.154 0.000 0.323 105 C C -0.940 173.541 174.990 -0.849 0.000 1.270 105 C CA -1.587 57.154 59.018 -0.462 0.000 1.559 105 C CB 1.532 29.173 27.740 -0.166 0.000 2.239 105 C HN 0.115 7.994 8.230 -0.585 0.000 0.488 106 D N 5.034 125.147 120.400 -0.479 0.000 2.424 106 D HA 0.168 4.634 4.640 -0.290 0.000 0.220 106 D C -0.512 175.756 176.300 -0.055 0.000 1.150 106 D CA -1.287 52.569 54.000 -0.240 0.000 0.831 106 D CB 0.684 41.489 40.800 0.008 0.000 0.981 106 D HN 0.427 8.670 8.370 -0.211 0.000 0.500 107 V N -5.006 114.882 119.914 -0.043 0.000 4.112 107 V HA -0.449 3.538 4.120 -0.221 0.000 0.233 107 V C -0.288 175.848 176.094 0.069 0.000 0.458 107 V CA 1.726 63.989 62.300 -0.062 0.000 0.909 107 V CB -1.902 29.877 31.823 -0.075 0.000 0.963 107 V HN -0.014 8.052 8.190 -0.075 0.079 1.260 108 R N -3.596 117.002 120.500 0.163 0.000 2.561 108 R HA 0.278 4.649 4.340 0.052 0.000 0.213 108 R C -1.042 175.149 176.300 -0.183 0.000 0.885 108 R CA 0.206 56.328 56.100 0.037 0.000 1.002 108 R CB 2.405 32.694 30.300 -0.017 0.000 1.432 108 R HN -0.128 8.215 8.270 0.186 0.039 0.651 109 E N -4.962 114.780 120.200 -0.763 0.000 2.403 109 E HA 0.098 3.684 4.350 -1.478 -0.122 0.280 109 E C -2.263 173.495 176.600 -1.404 0.000 1.101 109 E CA -0.855 54.794 56.400 -1.251 0.000 0.856 109 E CB 1.672 31.133 29.700 -0.399 0.000 1.303 109 E HN -0.574 7.479 8.360 -0.512 0.000 0.441 110 F N 0.826 120.392 119.950 -0.640 0.000 2.375 110 F HA 0.153 4.697 4.527 0.028 0.000 0.362 110 F C -0.208 175.594 175.800 0.003 0.000 1.129 110 F CA -0.467 57.480 58.000 -0.088 0.000 1.154 110 F CB 0.547 39.643 39.000 0.160 0.000 1.205 110 F HN 0.719 8.687 8.300 -0.390 0.098 0.513 111 K N 4.613 125.159 120.400 0.243 0.000 2.143 111 K HA 0.248 4.650 4.320 0.136 0.000 0.272 111 K C -1.990 174.700 176.600 0.149 0.000 1.001 111 K CA -0.394 56.004 56.287 0.186 0.000 0.915 111 K CB 2.037 34.689 32.500 0.254 0.000 1.047 111 K HN -0.190 8.212 8.250 0.254 0.000 0.458 112 V N 3.142 123.064 119.914 0.014 0.000 2.577 112 V HA 0.576 4.955 4.120 0.083 -0.210 0.294 112 V C -2.947 173.089 176.094 -0.097 0.000 1.052 112 V CA -1.961 60.346 62.300 0.011 0.000 0.891 112 V CB 2.424 34.268 31.823 0.035 0.000 1.017 112 V HN 0.010 8.141 8.190 -0.099 0.000 0.436 113 A N 7.567 130.380 122.820 -0.013 0.000 2.355 113 A HA 0.519 4.759 4.320 -0.134 0.000 0.324 113 A C -2.464 175.149 177.584 0.048 0.000 1.117 113 A CA -2.115 49.903 52.037 -0.032 0.000 0.785 113 A CB 3.555 22.570 19.000 0.025 0.000 1.254 113 A HN -0.059 8.127 8.150 0.059 0.000 0.453 114 V N 1.327 121.242 119.914 0.002 0.000 2.417 114 V HA 0.526 4.961 4.120 0.153 -0.224 0.291 114 V C 0.369 176.490 176.094 0.045 0.000 1.024 114 V CA -1.415 60.904 62.300 0.032 0.000 0.861 114 V CB 1.901 33.602 31.823 -0.203 0.000 0.985 114 V HN -0.313 7.845 8.190 -0.055 0.000 0.436 115 N N 7.213 125.986 118.700 0.122 0.000 2.708 115 N HA -0.376 4.449 4.740 0.142 0.000 0.249 115 N C 0.187 175.745 175.510 0.079 0.000 1.097 115 N CA 1.167 54.284 53.050 0.111 0.000 0.710 115 N CB -1.249 37.294 38.487 0.093 0.000 1.032 115 N HN 1.029 9.410 8.380 0.182 0.107 0.551 116 G N -4.499 104.352 108.800 0.085 0.000 2.221 116 G HA2 -0.460 3.553 3.960 0.088 0.000 0.265 116 G HA3 -0.460 3.544 3.960 0.072 0.000 0.265 116 G C -1.078 173.860 174.900 0.063 0.000 1.041 116 G CA 0.486 45.632 45.100 0.077 0.000 0.807 116 G HN 0.409 8.740 8.290 0.101 0.019 0.502 117 V N -0.061 119.883 119.914 0.051 0.000 2.380 117 V HA 0.067 4.225 4.120 0.064 0.000 0.268 117 V C -1.028 175.097 176.094 0.052 0.000 1.008 117 V CA -1.299 61.029 62.300 0.046 0.000 0.823 117 V CB 0.741 32.571 31.823 0.011 0.000 1.053 117 V HN -0.635 7.459 8.190 0.042 0.122 0.446 118 H N 6.213 125.284 119.070 0.002 0.000 3.193 118 H HA -0.376 4.183 4.556 0.006 0.000 0.306 118 H C -0.866 174.445 175.328 -0.028 0.000 0.960 118 H CA 2.078 58.124 56.048 -0.003 0.000 1.375 118 H CB 0.558 30.323 29.762 0.006 0.000 1.321 118 H HN 0.450 8.845 8.280 0.192 0.000 0.578 119 S N 5.933 121.479 115.700 -0.255 0.000 3.142 119 S HA 0.116 4.559 4.470 -0.044 0.000 0.223 119 S C -1.298 173.199 174.600 -0.172 0.000 0.939 119 S CA 0.743 58.845 58.200 -0.162 0.000 0.826 119 S CB 2.061 65.131 63.200 -0.216 0.000 0.823 119 S HN 0.491 8.461 8.310 -0.566 0.000 0.612 120 L N -2.514 118.498 121.223 -0.351 0.000 2.409 120 L HA 0.511 4.812 4.340 -0.065 0.000 0.255 120 L C -2.661 174.092 176.870 -0.194 0.000 1.027 120 L CA -0.843 53.858 54.840 -0.230 0.000 0.834 120 L CB 1.441 43.300 42.059 -0.334 0.000 1.426 120 L HN -0.568 7.382 8.230 -0.466 0.000 0.411 121 E N -2.183 118.021 120.200 0.006 0.000 2.320 121 E HA 0.273 4.653 4.350 0.049 0.000 0.264 121 E C -1.390 175.322 176.600 0.187 0.000 0.923 121 E CA -1.418 55.037 56.400 0.091 0.000 0.796 121 E CB 2.797 32.593 29.700 0.158 0.000 1.262 121 E HN -0.045 8.338 8.360 0.039 0.000 0.428 122 Y N 1.252 121.566 120.300 0.022 0.000 2.301 122 Y HA 0.146 4.719 4.550 0.039 0.000 0.325 122 Y C -1.332 174.596 175.900 0.047 0.000 1.103 122 Y CA -0.746 57.388 58.100 0.056 0.000 1.182 122 Y CB 2.906 41.426 38.460 0.099 0.000 1.139 122 Y HN 0.085 8.483 8.280 0.196 0.000 0.443 123 K N 6.440 126.695 120.400 -0.241 0.000 2.580 123 K HA -0.259 3.909 4.320 -0.253 0.000 0.278 123 K C -0.360 176.146 176.600 -0.157 0.000 0.960 123 K CA 1.328 57.471 56.287 -0.239 0.000 0.988 123 K CB 0.366 32.735 32.500 -0.218 0.000 0.887 123 K HN 0.323 8.394 8.250 -0.298 0.000 0.509 124 H N 4.243 123.238 119.070 -0.125 0.000 3.356 124 H HA -0.088 4.359 4.556 -0.182 0.000 0.260 124 H C 0.033 175.366 175.328 0.008 0.000 1.570 124 H CA 0.519 56.464 56.048 -0.171 0.000 1.547 124 H CB -1.904 27.646 29.762 -0.354 0.000 1.774 124 H HN 0.235 8.364 8.280 -0.251 0.000 0.542 125 R N 1.734 122.397 120.500 0.272 0.000 2.091 125 R HA -0.327 4.079 4.340 0.110 0.000 0.238 125 R C 0.423 176.904 176.300 0.302 0.000 1.136 125 R CA 3.055 59.295 56.100 0.233 0.000 0.959 125 R CB 0.360 30.839 30.300 0.298 0.000 0.856 125 R HN -0.485 7.993 8.270 0.382 0.021 0.437 126 F N -1.803 118.273 119.950 0.209 0.000 2.445 126 F HA 0.006 4.586 4.527 0.089 0.000 0.359 126 F C -0.241 175.583 175.800 0.040 0.000 1.101 126 F CA -0.766 57.315 58.000 0.134 0.000 1.177 126 F CB 0.704 39.826 39.000 0.203 0.000 1.110 126 F HN -0.285 8.385 8.300 0.630 0.009 0.522 127 K N 4.739 124.907 120.400 -0.386 0.000 1.984 127 K HA -0.204 3.992 4.320 -0.206 0.000 0.209 127 K C 0.084 176.432 176.600 -0.420 0.000 1.046 127 K CA 1.682 57.762 56.287 -0.345 0.000 0.934 127 K CB 0.091 32.408 32.500 -0.304 0.000 0.717 127 K HN 0.169 8.130 8.250 -0.482 0.000 0.438 128 E N -0.218 119.555 120.200 -0.712 0.000 1.985 128 E HA -0.067 4.121 4.350 -0.269 0.000 0.268 128 E C 0.665 177.175 176.600 -0.150 0.000 1.219 128 E CA -0.240 55.901 56.400 -0.431 0.000 0.942 128 E CB -1.236 28.214 29.700 -0.417 0.000 1.045 128 E HN -0.045 7.640 8.360 -1.125 0.000 0.413 129 L N 5.526 126.697 121.223 -0.087 0.000 2.270 129 L HA -0.108 4.328 4.340 0.160 0.000 0.210 129 L C 0.774 177.681 176.870 0.061 0.000 1.104 129 L CA 1.649 56.494 54.840 0.009 0.000 0.804 129 L CB 0.220 42.175 42.059 -0.173 0.000 0.937 129 L HN -0.302 7.838 8.230 -0.150 0.000 0.450 130 S N -2.515 113.196 115.700 0.017 0.000 2.803 130 S HA -0.033 4.683 4.470 0.037 -0.224 0.228 130 S C 0.000 174.639 174.600 0.064 0.000 0.953 130 S CA 1.018 59.237 58.200 0.031 0.000 0.983 130 S CB -0.531 62.669 63.200 0.001 0.000 0.784 130 S HN -0.142 8.151 8.310 -0.027 0.000 0.498 131 S N 1.201 116.979 115.700 0.130 0.000 2.545 131 S HA 0.039 4.573 4.470 0.107 0.000 0.232 131 S C -0.343 174.343 174.600 0.144 0.000 1.070 131 S CA 0.936 59.236 58.200 0.166 0.000 0.923 131 S CB 1.451 64.838 63.200 0.311 0.000 0.806 131 S HN -0.548 7.731 8.310 0.168 0.132 0.506 132 I N 2.216 122.883 120.570 0.163 0.000 2.845 132 I HA -0.286 3.910 4.170 0.043 0.000 0.290 132 I C -0.901 175.250 176.117 0.056 0.000 1.202 132 I CA 1.746 63.098 61.300 0.087 0.000 1.406 132 I CB 0.210 38.272 38.000 0.102 0.000 1.383 132 I HN -0.802 7.544 8.210 0.227 0.000 0.549 133 D N 3.402 123.818 120.400 0.027 0.000 2.331 133 D HA 0.105 4.762 4.640 0.030 0.000 0.300 133 D C -0.024 176.274 176.300 -0.004 0.000 1.090 133 D CA 0.298 54.310 54.000 0.019 0.000 0.905 133 D CB 1.930 42.741 40.800 0.019 0.000 1.600 133 D HN -0.033 8.344 8.370 0.012 0.000 0.511 134 T N 3.186 117.725 114.554 -0.026 0.000 2.806 134 T HA 0.253 4.678 4.350 -0.067 -0.115 0.290 134 T C -1.598 173.062 174.700 -0.066 0.000 0.966 134 T CA 1.492 63.556 62.100 -0.059 0.000 1.060 134 T CB 1.095 69.920 68.868 -0.072 0.000 0.927 134 T HN -0.657 7.636 8.240 -0.023 -0.066 0.485 135 L N 6.598 127.762 121.223 -0.099 0.000 2.318 135 L HA 0.430 4.749 4.340 -0.034 0.000 0.277 135 L C -2.550 174.222 176.870 -0.163 0.000 1.008 135 L CA -0.748 54.051 54.840 -0.068 0.000 0.846 135 L CB 2.378 44.461 42.059 0.039 0.000 1.220 135 L HN 0.973 9.118 8.230 -0.142 0.000 0.423 136 E N 7.384 127.531 120.200 -0.088 0.000 2.175 136 E HA 0.728 5.155 4.350 -0.198 -0.196 0.278 136 E C -1.161 175.463 176.600 0.040 0.000 0.969 136 E CA -1.250 55.099 56.400 -0.085 0.000 0.796 136 E CB 2.491 32.152 29.700 -0.065 0.000 1.104 136 E HN -0.068 8.262 8.360 -0.049 0.000 0.395 137 I N 3.742 124.373 120.570 0.101 0.000 2.571 137 I HA 0.212 4.470 4.170 0.147 0.000 0.289 137 I C -2.327 173.879 176.117 0.149 0.000 1.115 137 I CA -0.725 60.683 61.300 0.180 0.000 1.045 137 I CB 3.268 41.449 38.000 0.301 0.000 1.238 137 I HN 0.753 8.892 8.210 0.050 0.101 0.424 138 N N 5.191 123.959 118.700 0.114 0.000 2.571 138 N HA 0.362 5.153 4.740 0.086 0.000 0.273 138 N C -1.148 174.419 175.510 0.093 0.000 1.340 138 N CA -1.263 51.837 53.050 0.084 0.000 0.789 138 N CB 4.032 42.545 38.487 0.045 0.000 1.514 138 N HN -0.058 8.391 8.380 0.115 0.000 0.499 139 G N -1.804 107.038 108.800 0.071 0.000 2.340 139 G HA2 -0.157 3.835 3.960 0.053 0.000 0.282 139 G HA3 -0.157 3.896 3.960 0.154 0.000 0.282 139 G C -2.012 172.925 174.900 0.062 0.000 1.312 139 G CA 0.037 45.188 45.100 0.085 0.000 0.942 139 G HN -0.059 8.261 8.290 0.051 0.000 0.495 140 D N 1.610 122.051 120.400 0.068 0.000 2.895 140 D HA 0.337 4.992 4.640 0.026 0.000 0.258 140 D C -0.841 175.467 176.300 0.013 0.000 1.311 140 D CA 0.071 54.092 54.000 0.035 0.000 0.843 140 D CB 0.761 41.579 40.800 0.029 0.000 1.055 140 D HN -0.124 8.311 8.370 0.108 0.000 0.486 141 I N -7.098 113.469 120.570 -0.004 0.000 3.023 141 I HA 0.235 4.378 4.170 -0.046 0.000 0.312 141 I C -2.197 173.916 176.117 -0.007 0.000 1.056 141 I CA -2.718 58.551 61.300 -0.051 0.000 1.033 141 I CB 3.546 41.431 38.000 -0.192 0.000 1.233 141 I HN -1.042 7.100 8.210 0.021 0.080 0.462 142 H N 1.583 120.584 119.070 -0.114 0.000 2.556 142 H HA 0.295 4.799 4.556 -0.087 0.000 0.310 142 H C -1.474 173.748 175.328 -0.176 0.000 1.057 142 H CA -1.376 54.602 56.048 -0.117 0.000 1.264 142 H CB 2.076 31.775 29.762 -0.105 0.000 1.404 142 H HN 0.370 8.678 8.280 0.047 0.000 0.462 143 L N 7.383 128.354 121.223 -0.420 0.000 2.278 143 L HA -0.006 4.172 4.340 -0.269 0.000 0.287 143 L C -1.552 175.093 176.870 -0.374 0.000 1.072 143 L CA -0.448 54.182 54.840 -0.349 0.000 0.819 143 L CB 0.711 42.564 42.059 -0.343 0.000 1.176 143 L HN 0.455 8.389 8.230 -0.493 0.000 0.435 144 L N 5.700 126.821 121.223 -0.171 0.000 2.071 144 L HA 0.162 4.528 4.340 0.044 0.000 0.201 144 L C 0.261 177.065 176.870 -0.110 0.000 1.076 144 L CA 1.372 56.182 54.840 -0.050 0.000 0.755 144 L CB 1.147 43.209 42.059 0.005 0.000 0.915 144 L HN -0.244 7.867 8.230 -0.198 0.000 0.445 145 E N -4.039 116.081 120.200 -0.132 0.000 2.388 145 E HA 0.104 4.348 4.350 -0.176 0.000 0.282 145 E C -2.693 173.845 176.600 -0.103 0.000 1.026 145 E CA -0.249 56.080 56.400 -0.118 0.000 0.820 145 E CB 4.448 34.126 29.700 -0.036 0.000 1.226 145 E HN -0.529 7.744 8.360 -0.145 0.000 0.432 146 V N 3.261 123.115 119.914 -0.099 0.000 2.384 146 V HA 0.200 4.306 4.120 -0.023 0.000 0.287 146 V C -0.544 175.584 176.094 0.057 0.000 1.020 146 V CA -1.005 61.276 62.300 -0.032 0.000 0.850 146 V CB 1.196 32.991 31.823 -0.046 0.000 0.987 146 V HN 0.411 8.528 8.190 -0.122 0.000 0.436 147 R N 6.931 127.500 120.500 0.115 0.000 2.732 147 R HA 0.433 4.892 4.340 0.199 0.000 0.278 147 R C -1.334 175.039 176.300 0.122 0.000 0.976 147 R CA -1.669 54.564 56.100 0.222 0.000 0.963 147 R CB 3.268 33.856 30.300 0.480 0.000 1.150 147 R HN -0.313 8.017 8.270 0.100 0.000 0.478 148 S N 0.422 116.232 115.700 0.184 0.000 2.680 148 S HA 0.843 5.420 4.470 -0.204 -0.230 0.262 148 S C -0.974 173.731 174.600 0.175 0.000 1.138 148 S CA -1.035 57.181 58.200 0.027 0.000 1.072 148 S CB 1.812 65.038 63.200 0.043 0.000 1.097 148 S HN 0.125 8.614 8.310 0.298 0.000 0.468 149 W N 3.475 124.824 121.300 0.082 0.000 2.950 149 W HA 0.469 5.169 4.660 0.067 0.000 0.340 149 W C -0.135 176.440 176.519 0.093 0.000 1.139 149 W CA -1.200 56.190 57.345 0.075 0.000 1.188 149 W CB 1.263 30.759 29.460 0.060 0.000 1.426 149 W HN -0.322 7.489 8.180 -0.615 0.000 0.531 150 S N 2.404 118.283 115.700 0.298 0.000 2.359 150 S HA -0.411 4.145 4.470 0.143 0.000 0.222 150 S C 0.369 175.128 174.600 0.264 0.000 1.038 150 S CA 2.145 60.474 58.200 0.216 0.000 1.051 150 S CB 0.084 63.401 63.200 0.194 0.000 0.944 150 S HN 0.264 8.769 8.310 0.324 0.000 0.433 151 G N -0.893 108.192 108.800 0.474 0.000 3.081 151 G HA2 -0.149 4.202 3.960 0.651 0.000 0.603 151 G HA3 -0.149 4.017 3.960 0.342 0.000 0.603 151 G C -2.405 172.629 174.900 0.224 0.000 1.106 151 G CA -0.878 44.492 45.100 0.449 0.000 1.001 151 G HN -0.406 8.198 8.290 0.523 0.000 0.445 152 P HA 0.097 4.575 4.420 0.097 0.000 0.282 152 P C -0.892 176.445 177.300 0.062 0.000 1.286 152 P CA -0.742 62.416 63.100 0.097 0.000 0.777 152 P CB 1.037 32.778 31.700 0.068 0.000 1.184 153 S N -1.630 114.095 115.700 0.041 0.000 2.622 153 S HA 0.180 4.656 4.470 0.010 0.000 0.283 153 S C -0.736 173.874 174.600 0.017 0.000 1.197 153 S CA -0.659 57.553 58.200 0.021 0.000 1.146 153 S CB -0.012 63.200 63.200 0.021 0.000 1.007 153 S HN -0.075 8.261 8.310 0.044 0.000 0.478 154 S N 5.380 121.087 115.700 0.012 0.000 2.498 154 S HA 0.356 4.831 4.470 0.008 0.000 0.317 154 S C -0.250 174.352 174.600 0.004 0.000 1.090 154 S CA -0.220 57.985 58.200 0.008 0.000 1.089 154 S CB 0.300 63.503 63.200 0.005 0.000 0.997 154 S HN 0.418 8.735 8.310 0.012 0.000 0.470 155 G N 0.000 108.802 108.800 0.003 0.000 5.446 155 G HA2 0.000 nan 3.960 nan 0.000 0.244 155 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 155 G CA 0.000 45.101 45.100 0.002 0.000 0.502 155 G HN 0.000 8.293 8.290 0.005 0.000 0.925