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 1v6f_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSES LVVCDVAEDL VEKLRKFRFR KETHNAAIIM KIDKDERLVV DATA SEQUENCE LDEELEGVSP DELKDELPER QPRFIVYSYK YQHDDGRVSY PLCFIFSSPV DATA SEQUENCE GCKPEQQMMY AGSKNKLVQT AELTKVFEIR NTEDLTEEWL REKLGSGPSS DATA SEQUENCE 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.901 174.900 0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N 4.184 119.884 115.700 0.002 0.000 3.170 2 S HA 0.130 4.601 4.470 0.002 0.000 0.257 2 S C -0.440 174.162 174.600 0.003 0.000 1.284 2 S CA -0.461 57.741 58.200 0.002 0.000 0.973 2 S CB 0.240 63.442 63.200 0.002 0.000 1.330 2 S HN 0.071 8.381 8.310 0.001 0.000 0.493 3 S N 2.850 118.552 115.700 0.003 0.000 2.482 3 S HA 0.173 4.645 4.470 0.004 0.000 0.303 3 S C 0.423 175.026 174.600 0.005 0.000 1.091 3 S CA -0.142 58.060 58.200 0.004 0.000 1.057 3 S CB 1.024 64.227 63.200 0.004 0.000 1.031 3 S HN -0.137 8.175 8.310 0.003 0.000 0.485 4 G N 4.588 113.391 108.800 0.005 0.000 4.190 4 G HA2 0.200 4.164 3.960 0.007 0.000 0.328 4 G HA3 0.200 4.164 3.960 0.006 0.000 0.328 4 G C -0.514 174.390 174.900 0.007 0.000 1.364 4 G CA -0.503 44.601 45.100 0.006 0.000 1.259 4 G HN 0.417 8.710 8.290 0.005 0.000 0.525 5 S N 1.457 117.161 115.700 0.008 0.000 2.572 5 S HA 0.088 4.563 4.470 0.008 0.000 0.279 5 S C 0.389 174.995 174.600 0.010 0.000 1.341 5 S CA 0.162 58.367 58.200 0.009 0.000 1.043 5 S CB 1.060 64.266 63.200 0.010 0.000 0.887 5 S HN -0.019 8.296 8.310 0.008 0.000 0.516 6 S N 4.221 119.928 115.700 0.011 0.000 2.527 6 S HA 0.101 4.578 4.470 0.011 0.000 0.225 6 S C -0.604 174.004 174.600 0.013 0.000 1.046 6 S CA 0.184 58.391 58.200 0.011 0.000 0.929 6 S CB 0.198 63.404 63.200 0.010 0.000 0.851 6 S HN 0.486 8.802 8.310 0.010 0.000 0.565 7 G N 0.959 109.767 108.800 0.014 0.000 2.699 7 G HA2 -0.262 3.708 3.960 0.017 0.000 0.686 7 G HA3 -0.262 3.709 3.960 0.018 0.000 0.686 7 G C -1.277 173.632 174.900 0.016 0.000 1.301 7 G CA -0.543 44.567 45.100 0.017 0.000 0.816 7 G HN -0.122 8.176 8.290 0.013 0.000 0.595 8 S N 0.498 116.209 115.700 0.018 0.000 2.565 8 S HA 0.082 4.560 4.470 0.014 0.000 0.290 8 S C -0.458 174.152 174.600 0.017 0.000 1.150 8 S CA -0.213 57.997 58.200 0.016 0.000 1.058 8 S CB 1.154 64.364 63.200 0.016 0.000 1.032 8 S HN 0.149 8.471 8.310 0.020 0.000 0.510 9 E N 4.969 125.178 120.200 0.014 0.000 1.998 9 E HA 0.126 4.485 4.350 0.016 0.000 0.257 9 E C -1.037 175.571 176.600 0.013 0.000 1.038 9 E CA 0.026 56.434 56.400 0.014 0.000 0.869 9 E CB -0.852 28.854 29.700 0.011 0.000 1.135 9 E HN 0.268 8.635 8.360 0.012 0.000 0.430 10 S N 4.733 120.442 115.700 0.015 0.000 2.590 10 S HA 0.070 4.546 4.470 0.010 0.000 0.286 10 S C -1.778 172.833 174.600 0.017 0.000 1.147 10 S CA 0.300 58.508 58.200 0.014 0.000 0.963 10 S CB 1.106 64.313 63.200 0.013 0.000 1.124 10 S HN -0.004 8.317 8.310 0.019 0.000 0.458 11 L N 4.658 125.889 121.223 0.013 0.000 2.334 11 L HA 0.272 4.626 4.340 0.024 0.000 0.272 11 L C -0.849 176.026 176.870 0.009 0.000 1.020 11 L CA -0.430 54.419 54.840 0.015 0.000 0.812 11 L CB 1.528 43.593 42.059 0.010 0.000 1.264 11 L HN 0.053 8.288 8.230 0.009 0.000 0.439 12 V N 3.652 123.573 119.914 0.010 0.000 2.284 12 V HA 0.216 4.334 4.120 -0.003 0.000 0.274 12 V C -1.534 174.553 176.094 -0.012 0.000 1.023 12 V CA -0.577 61.723 62.300 -0.001 0.000 0.808 12 V CB 0.317 32.139 31.823 -0.001 0.000 1.035 12 V HN 0.377 8.578 8.190 0.020 0.000 0.445 13 V N 7.727 127.631 119.914 -0.016 0.000 2.713 13 V HA 0.336 4.439 4.120 -0.028 0.000 0.307 13 V C -1.042 175.036 176.094 -0.026 0.000 1.052 13 V CA -1.696 60.589 62.300 -0.025 0.000 0.967 13 V CB 1.845 33.651 31.823 -0.029 0.000 1.019 13 V HN 0.122 8.304 8.190 -0.013 0.000 0.459 14 C N 5.580 124.863 119.300 -0.029 0.000 3.307 14 C HA 0.205 4.653 4.460 -0.019 0.000 0.350 14 C C -1.791 173.187 174.990 -0.021 0.000 1.549 14 C CA -1.883 57.122 59.018 -0.022 0.000 1.396 14 C CB 3.544 31.271 27.740 -0.022 0.000 1.970 14 C HN 0.113 8.323 8.230 -0.034 0.000 0.441 15 D N -0.682 119.712 120.400 -0.011 0.000 2.326 15 D HA 0.316 4.945 4.640 -0.019 0.000 0.248 15 D C -1.330 174.971 176.300 0.003 0.000 1.001 15 D CA -0.804 53.191 54.000 -0.009 0.000 0.961 15 D CB 2.898 43.695 40.800 -0.005 0.000 1.183 15 D HN 0.360 8.726 8.370 -0.007 0.000 0.502 16 V N -3.695 116.222 119.914 0.004 0.000 2.432 16 V HA 0.143 4.283 4.120 0.032 0.000 0.275 16 V C -0.994 175.117 176.094 0.027 0.000 1.043 16 V CA -2.109 60.204 62.300 0.021 0.000 0.925 16 V CB 0.005 31.838 31.823 0.017 0.000 0.985 16 V HN 0.302 8.490 8.190 -0.004 0.000 0.466 17 A N 7.512 130.354 122.820 0.038 0.000 2.488 17 A HA 0.019 4.356 4.320 0.028 0.000 0.249 17 A C 0.794 178.401 177.584 0.039 0.000 1.083 17 A CA -0.109 51.950 52.037 0.036 0.000 0.768 17 A CB 1.252 20.276 19.000 0.040 0.000 1.017 17 A HN 0.608 8.684 8.150 0.047 0.102 0.496 18 E N 4.548 124.768 120.200 0.033 0.000 2.130 18 E HA -0.488 3.884 4.350 0.037 0.000 0.196 18 E C 1.330 177.955 176.600 0.041 0.000 0.998 18 E CA 3.160 59.581 56.400 0.035 0.000 0.806 18 E CB -0.646 29.070 29.700 0.028 0.000 0.738 18 E HN 0.693 9.070 8.360 0.028 0.000 0.459 19 D N -1.254 119.170 120.400 0.040 0.000 2.221 19 D HA -0.235 4.429 4.640 0.039 0.000 0.204 19 D C 1.695 178.027 176.300 0.053 0.000 0.982 19 D CA 3.832 57.858 54.000 0.042 0.000 0.857 19 D CB -0.359 40.464 40.800 0.039 0.000 0.934 19 D HN 0.341 8.716 8.370 0.036 0.017 0.475 20 L N -0.995 120.264 121.223 0.061 0.000 2.189 20 L HA 0.065 4.452 4.340 0.079 0.000 0.199 20 L C 1.013 177.932 176.870 0.082 0.000 1.074 20 L CA 2.953 57.839 54.840 0.077 0.000 0.783 20 L CB 0.235 42.346 42.059 0.086 0.000 0.955 20 L HN -0.304 7.801 8.230 0.056 0.158 0.460 21 V N 0.447 120.404 119.914 0.071 0.000 2.250 21 V HA -0.694 3.471 4.120 0.075 0.000 0.253 21 V C 1.643 177.788 176.094 0.085 0.000 1.065 21 V CA 5.031 67.374 62.300 0.072 0.000 1.039 21 V CB -0.932 30.924 31.823 0.055 0.000 0.647 21 V HN 0.291 8.519 8.190 0.062 0.000 0.446 22 E N -1.610 118.635 120.200 0.075 0.000 2.108 22 E HA -0.475 3.924 4.350 0.083 0.000 0.203 22 E C 2.084 178.741 176.600 0.096 0.000 1.022 22 E CA 3.415 59.862 56.400 0.079 0.000 0.823 22 E CB -0.841 28.895 29.700 0.060 0.000 0.744 22 E HN -0.143 8.256 8.360 0.064 0.000 0.456 23 K N -0.889 119.568 120.400 0.094 0.000 2.026 23 K HA -0.273 4.095 4.320 0.080 0.000 0.208 23 K C 2.634 179.330 176.600 0.161 0.000 1.048 23 K CA 2.774 59.123 56.287 0.104 0.000 0.929 23 K CB -0.245 32.313 32.500 0.097 0.000 0.713 23 K HN -0.516 7.688 8.250 0.085 0.097 0.439 24 L N -1.197 120.129 121.223 0.172 0.000 2.012 24 L HA -0.472 4.045 4.340 0.296 0.000 0.210 24 L C 1.868 178.843 176.870 0.176 0.000 1.073 24 L CA 3.486 58.444 54.840 0.196 0.000 0.748 24 L CB -0.416 41.715 42.059 0.121 0.000 0.891 24 L HN -0.493 7.749 8.230 0.139 0.072 0.431 25 R N -2.333 118.262 120.500 0.158 0.000 2.096 25 R HA -0.461 3.982 4.340 0.172 0.000 0.240 25 R C 2.727 179.192 176.300 0.276 0.000 1.139 25 R CA 3.728 59.954 56.100 0.210 0.000 0.952 25 R CB -0.350 30.084 30.300 0.223 0.000 0.854 25 R HN 0.150 8.504 8.270 0.141 0.000 0.436 26 K N -2.506 118.031 120.400 0.229 0.000 2.057 26 K HA -0.238 4.253 4.320 0.286 0.000 0.207 26 K C 1.714 178.426 176.600 0.187 0.000 1.049 26 K CA 2.034 58.448 56.287 0.210 0.000 0.931 26 K CB -0.396 32.174 32.500 0.116 0.000 0.714 26 K HN -0.680 7.680 8.250 0.185 0.000 0.440 27 F N -0.291 119.674 119.950 0.025 0.000 2.045 27 F HA -0.384 4.144 4.527 0.001 0.000 0.297 27 F C 2.273 178.027 175.800 -0.077 0.000 1.114 27 F CA 2.496 60.487 58.000 -0.015 0.000 1.207 27 F CB 0.085 39.075 39.000 -0.017 0.000 0.964 27 F HN -0.251 8.133 8.300 0.274 0.081 0.486 28 R N -3.240 117.305 120.500 0.075 0.000 2.073 28 R HA -0.280 3.983 4.340 -0.128 0.000 0.234 28 R C 1.787 177.903 176.300 -0.305 0.000 1.134 28 R CA 2.455 58.399 56.100 -0.261 0.000 0.952 28 R CB 0.014 29.927 30.300 -0.645 0.000 0.850 28 R HN -0.680 7.627 8.270 0.061 0.000 0.433 29 F N -3.042 116.962 119.950 0.089 0.000 2.777 29 F HA 0.098 4.646 4.527 0.035 0.000 0.291 29 F C -0.787 175.038 175.800 0.041 0.000 1.187 29 F CA -0.662 57.368 58.000 0.049 0.000 1.406 29 F CB -1.323 37.697 39.000 0.034 0.000 0.982 29 F HN -0.707 7.436 8.300 -0.164 0.059 0.509 30 R N 1.416 122.004 120.500 0.147 0.000 2.537 30 R HA -0.060 4.325 4.340 0.071 -0.002 0.280 30 R C 0.088 176.422 176.300 0.058 0.000 1.058 30 R CA 0.355 56.501 56.100 0.078 0.000 1.057 30 R CB 0.406 30.720 30.300 0.024 0.000 0.973 30 R HN -0.757 7.400 8.270 0.119 0.185 0.438 31 K N 2.572 122.991 120.400 0.031 0.000 2.493 31 K HA 0.117 4.455 4.320 0.029 0.000 0.207 31 K C -0.867 175.726 176.600 -0.011 0.000 1.033 31 K CA -0.275 56.024 56.287 0.020 0.000 1.161 31 K CB -0.891 31.625 32.500 0.026 0.000 0.873 31 K HN 0.252 8.516 8.250 0.024 0.000 0.491 32 E N 1.414 121.575 120.200 -0.064 0.000 2.302 32 E HA 0.137 4.414 4.350 -0.121 0.000 0.255 32 E C -0.709 175.818 176.600 -0.123 0.000 1.099 32 E CA -0.892 55.392 56.400 -0.193 0.000 0.929 32 E CB 0.871 30.271 29.700 -0.499 0.000 1.203 32 E HN -0.395 7.839 8.360 -0.055 0.093 0.459 33 T N -1.129 113.291 114.554 -0.223 0.000 3.019 33 T HA 0.109 4.624 4.350 0.276 0.000 0.247 33 T C -0.381 174.204 174.700 -0.192 0.000 0.992 33 T CA 0.647 62.750 62.100 0.004 0.000 1.036 33 T CB 1.161 70.075 68.868 0.078 0.000 1.063 33 T HN 0.210 8.197 8.240 -0.421 0.000 0.476 34 H N 1.291 120.315 119.070 -0.076 0.000 2.654 34 H HA 0.052 4.500 4.556 -0.180 0.000 0.376 34 H C -0.667 174.536 175.328 -0.209 0.000 1.503 34 H CA -0.502 55.460 56.048 -0.143 0.000 1.464 34 H CB 0.242 29.959 29.762 -0.075 0.000 1.565 34 H HN -0.498 7.406 8.280 -0.627 0.000 0.614 35 N N -1.907 116.777 118.700 -0.027 0.000 2.408 35 N HA 0.030 4.620 4.740 -0.249 0.000 0.276 35 N C -1.105 174.409 175.510 0.006 0.000 1.258 35 N CA 0.636 53.625 53.050 -0.103 0.000 0.975 35 N CB 1.442 39.913 38.487 -0.026 0.000 1.188 35 N HN 0.086 8.510 8.380 0.074 0.000 0.577 36 A N -3.501 119.314 122.820 -0.008 0.000 2.608 36 A HA 0.334 4.811 4.320 0.050 -0.127 0.292 36 A C -2.556 175.202 177.584 0.289 0.000 1.066 36 A CA -0.381 51.661 52.037 0.007 0.000 0.676 36 A CB 3.648 22.385 19.000 -0.438 0.000 1.277 36 A HN 0.317 8.398 8.150 -0.115 0.000 0.413 37 A N -0.582 122.395 122.820 0.262 0.000 2.466 37 A HA 0.762 5.661 4.320 0.566 -0.239 0.284 37 A C -2.337 175.418 177.584 0.285 0.000 1.049 37 A CA -0.569 51.706 52.037 0.396 0.000 0.760 37 A CB 2.793 22.002 19.000 0.348 0.000 1.274 37 A HN 0.039 8.250 8.150 0.102 0.000 0.412 38 I N 5.342 126.138 120.570 0.376 0.000 2.355 38 I HA 0.513 4.935 4.170 0.181 -0.144 0.288 38 I C -0.916 175.304 176.117 0.170 0.000 0.999 38 I CA -1.085 60.367 61.300 0.253 0.000 1.163 38 I CB 2.036 40.235 38.000 0.332 0.000 1.316 38 I HN -0.010 8.503 8.210 0.504 0.000 0.454 39 I N 7.795 128.448 120.570 0.139 0.000 2.498 39 I HA 0.668 5.143 4.170 0.131 -0.226 0.301 39 I C -0.737 175.478 176.117 0.163 0.000 0.984 39 I CA -1.302 60.077 61.300 0.133 0.000 1.204 39 I CB 2.221 40.280 38.000 0.099 0.000 1.362 39 I HN 0.400 8.687 8.210 0.128 0.000 0.471 40 M N 3.048 122.786 119.600 0.230 0.000 2.531 40 M HA 0.672 5.391 4.480 0.198 -0.120 0.286 40 M C -1.930 174.534 176.300 0.273 0.000 1.232 40 M CA -0.697 54.768 55.300 0.275 0.000 0.877 40 M CB 4.663 37.489 32.600 0.376 0.000 1.726 40 M HN 0.432 8.875 8.290 0.256 0.000 0.463 41 K N -2.050 118.474 120.400 0.205 0.000 2.509 41 K HA 0.508 4.936 4.320 0.181 0.000 0.266 41 K C -2.381 174.262 176.600 0.072 0.000 0.987 41 K CA -1.571 54.805 56.287 0.149 0.000 0.868 41 K CB 3.033 35.606 32.500 0.123 0.000 1.421 41 K HN -0.078 8.281 8.250 0.181 0.000 0.444 42 I N -0.250 120.295 120.570 -0.043 0.000 2.474 42 I HA 0.238 4.393 4.170 -0.025 0.000 0.294 42 I C -0.810 175.281 176.117 -0.043 0.000 1.005 42 I CA -0.942 60.305 61.300 -0.089 0.000 1.113 42 I CB 2.215 40.062 38.000 -0.255 0.000 1.289 42 I HN -0.017 8.163 8.210 -0.049 0.000 0.436 43 D N 4.865 125.254 120.400 -0.019 0.000 2.387 43 D HA 0.287 4.931 4.640 0.007 0.000 0.255 43 D C 0.369 176.663 176.300 -0.010 0.000 1.081 43 D CA -1.141 52.858 54.000 -0.003 0.000 0.994 43 D CB 3.504 44.309 40.800 0.009 0.000 1.127 43 D HN 0.261 8.622 8.370 -0.015 0.000 0.513 44 K N -0.355 120.045 120.400 -0.000 0.000 2.211 44 K HA -0.092 4.225 4.320 -0.006 0.000 0.201 44 K C 0.258 176.858 176.600 0.000 0.000 1.052 44 K CA 1.685 57.972 56.287 -0.000 0.000 0.973 44 K CB 0.184 32.688 32.500 0.007 0.000 0.766 44 K HN 0.217 8.471 8.250 0.007 0.000 0.466 45 D N 1.009 121.410 120.400 0.003 0.000 2.338 45 D HA 0.026 4.668 4.640 0.003 0.000 0.224 45 D C 0.912 177.214 176.300 0.003 0.000 0.967 45 D CA 1.357 55.360 54.000 0.004 0.000 0.896 45 D CB 0.390 41.193 40.800 0.006 0.000 1.028 45 D HN -0.441 8.156 8.370 0.005 -0.225 0.493 46 E N -1.090 119.113 120.200 0.004 0.000 2.274 46 E HA -0.158 4.196 4.350 0.007 0.000 0.194 46 E C -0.556 176.045 176.600 0.001 0.000 0.996 46 E CA 0.579 56.983 56.400 0.006 0.000 0.840 46 E CB -0.052 29.654 29.700 0.011 0.000 0.772 46 E HN -0.082 8.282 8.360 0.005 0.000 0.491 47 R N -5.164 115.332 120.500 -0.005 0.000 3.424 47 R HA -0.402 4.031 4.340 -0.023 -0.106 0.247 47 R C -1.981 174.313 176.300 -0.009 0.000 1.000 47 R CA 0.199 56.292 56.100 -0.013 0.000 0.672 47 R CB -2.634 27.660 30.300 -0.010 0.000 1.042 47 R HN -0.476 7.751 8.270 -0.006 0.040 0.470 48 L N -3.547 117.675 121.223 -0.002 0.000 2.482 48 L HA 0.278 4.620 4.340 0.004 0.000 0.263 48 L C -1.349 175.535 176.870 0.024 0.000 0.957 48 L CA -1.289 53.556 54.840 0.008 0.000 0.836 48 L CB 3.890 45.957 42.059 0.013 0.000 1.324 48 L HN -0.758 7.443 8.230 -0.002 0.028 0.406 49 V N 5.549 125.487 119.914 0.040 0.000 2.450 49 V HA -0.036 4.312 4.120 0.091 -0.173 0.281 49 V C -0.615 175.529 176.094 0.082 0.000 1.019 49 V CA 1.233 63.584 62.300 0.084 0.000 1.062 49 V CB -0.263 31.631 31.823 0.118 0.000 0.979 49 V HN 0.466 8.674 8.190 0.031 0.000 0.477 50 V N 3.661 123.629 119.914 0.089 0.000 3.046 50 V HA 0.469 4.632 4.120 0.072 0.000 0.316 50 V C -1.927 174.226 176.094 0.098 0.000 1.104 50 V CA -2.996 59.352 62.300 0.079 0.000 1.006 50 V CB 3.027 34.885 31.823 0.058 0.000 1.058 50 V HN 0.163 8.410 8.190 0.094 0.000 0.440 51 L N 0.769 122.044 121.223 0.086 0.000 2.462 51 L HA -0.049 4.358 4.340 0.112 0.000 0.272 51 L C -0.696 176.224 176.870 0.083 0.000 1.166 51 L CA 1.408 56.303 54.840 0.091 0.000 0.880 51 L CB -0.760 41.345 42.059 0.077 0.000 1.142 51 L HN 0.166 8.440 8.230 0.073 0.000 0.473 52 D N 7.067 127.523 120.400 0.094 0.000 2.269 52 D HA 0.061 4.742 4.640 0.069 0.000 0.220 52 D C -0.559 175.779 176.300 0.064 0.000 0.962 52 D CA 1.377 55.424 54.000 0.078 0.000 0.884 52 D CB 2.437 43.290 40.800 0.089 0.000 1.023 52 D HN 0.411 8.849 8.370 0.112 0.000 0.484 53 E N -4.234 116.008 120.200 0.070 0.000 2.389 53 E HA 0.117 4.496 4.350 0.048 0.000 0.281 53 E C -2.676 173.963 176.600 0.065 0.000 1.111 53 E CA -0.652 55.782 56.400 0.057 0.000 0.869 53 E CB 1.554 31.282 29.700 0.047 0.000 1.259 53 E HN -0.752 7.659 8.360 0.086 0.000 0.434 54 E N 0.332 120.561 120.200 0.049 0.000 2.224 54 E HA 0.552 5.077 4.350 0.063 -0.138 0.265 54 E C -1.084 175.536 176.600 0.033 0.000 0.878 54 E CA -1.272 55.154 56.400 0.042 0.000 0.759 54 E CB 2.337 32.048 29.700 0.019 0.000 1.164 54 E HN 0.207 8.591 8.360 0.039 0.000 0.414 55 L N 4.041 125.293 121.223 0.048 0.000 2.344 55 L HA 0.355 4.716 4.340 0.035 0.000 0.272 55 L C -0.860 176.033 176.870 0.038 0.000 1.035 55 L CA -1.399 53.472 54.840 0.051 0.000 0.807 55 L CB 2.346 44.458 42.059 0.088 0.000 1.237 55 L HN 1.021 9.183 8.230 0.068 0.109 0.442 56 E N 0.082 120.302 120.200 0.033 0.000 2.293 56 E HA 0.235 4.630 4.350 0.075 0.000 0.270 56 E C -0.448 176.168 176.600 0.027 0.000 0.879 56 E CA -1.041 55.381 56.400 0.037 0.000 0.756 56 E CB 3.453 33.143 29.700 -0.016 0.000 1.208 56 E HN 0.080 8.455 8.360 0.025 0.000 0.428 57 G N 4.008 112.857 108.800 0.080 0.000 2.412 57 G HA2 -0.335 3.693 3.960 0.114 0.000 0.297 57 G HA3 -0.335 3.588 3.960 -0.061 0.000 0.297 57 G C -0.767 174.172 174.900 0.065 0.000 0.965 57 G CA 1.403 46.531 45.100 0.046 0.000 1.134 57 G HN 0.217 8.643 8.290 0.227 0.000 0.511 58 V N -6.553 113.445 119.914 0.139 0.000 3.177 58 V HA 0.301 4.471 4.120 0.083 0.000 0.319 58 V C -1.167 175.052 176.094 0.209 0.000 1.125 58 V CA -3.363 59.024 62.300 0.144 0.000 1.029 58 V CB 3.011 34.922 31.823 0.146 0.000 1.119 58 V HN -0.801 7.498 8.190 0.182 0.000 0.452 59 S N -0.839 114.924 115.700 0.106 0.000 2.607 59 S HA 0.707 5.286 4.470 0.181 0.000 0.303 59 S C -0.961 173.548 174.600 -0.151 0.000 1.086 59 S CA -3.100 55.136 58.200 0.060 0.000 0.995 59 S CB 1.293 64.517 63.200 0.040 0.000 1.084 59 S HN 0.278 8.623 8.310 0.057 0.000 0.507 60 P HA 0.031 4.037 4.420 -0.691 0.000 0.230 60 P C -0.935 176.243 177.300 -0.204 0.000 1.158 60 P CA 1.771 64.626 63.100 -0.408 0.000 0.769 60 P CB 0.236 31.785 31.700 -0.252 0.000 0.807 61 D N -5.484 114.847 120.400 -0.116 0.000 2.301 61 D HA -0.022 4.705 4.640 -0.105 -0.150 0.206 61 D C 0.547 176.798 176.300 -0.082 0.000 0.979 61 D CA 0.797 54.745 54.000 -0.087 0.000 0.874 61 D CB -1.098 39.675 40.800 -0.046 0.000 0.968 61 D HN 0.315 8.575 8.370 -0.085 0.060 0.510 62 E N -1.417 118.741 120.200 -0.070 0.000 2.276 62 E HA -0.030 4.290 4.350 -0.049 0.000 0.193 62 E C 1.176 177.741 176.600 -0.058 0.000 0.983 62 E CA 1.423 57.793 56.400 -0.051 0.000 0.861 62 E CB 0.546 30.232 29.700 -0.024 0.000 0.817 62 E HN -0.813 7.398 8.360 -0.071 0.105 0.485 63 L N -0.260 120.913 121.223 -0.083 0.000 1.989 63 L HA -0.322 4.002 4.340 -0.027 0.000 0.211 63 L C 1.187 178.009 176.870 -0.080 0.000 1.071 63 L CA 3.430 58.226 54.840 -0.072 0.000 0.749 63 L CB -0.043 41.941 42.059 -0.124 0.000 0.890 63 L HN 0.225 8.387 8.230 -0.113 0.000 0.431 64 K N -3.034 117.294 120.400 -0.120 0.000 2.228 64 K HA -0.439 3.805 4.320 -0.126 0.000 0.205 64 K C 2.177 178.721 176.600 -0.093 0.000 1.045 64 K CA 3.163 59.375 56.287 -0.126 0.000 0.931 64 K CB -1.088 31.313 32.500 -0.165 0.000 0.727 64 K HN -0.213 7.949 8.250 -0.148 0.000 0.458 65 D N -0.403 119.952 120.400 -0.075 0.000 2.144 65 D HA -0.192 4.411 4.640 -0.063 0.000 0.199 65 D C 0.708 176.981 176.300 -0.045 0.000 0.984 65 D CA 2.307 56.273 54.000 -0.057 0.000 0.834 65 D CB -0.162 40.611 40.800 -0.046 0.000 0.955 65 D HN -0.478 7.698 8.370 -0.077 0.148 0.465 66 E N -3.236 116.943 120.200 -0.035 0.000 2.463 66 E HA -0.018 4.321 4.350 -0.019 0.000 0.191 66 E C -0.197 176.388 176.600 -0.024 0.000 1.083 66 E CA -1.019 55.369 56.400 -0.020 0.000 0.872 66 E CB -0.915 28.783 29.700 -0.003 0.000 0.966 66 E HN 0.012 8.229 8.360 -0.038 0.120 0.491 67 L N -1.116 120.081 121.223 -0.044 0.000 2.333 67 L HA 0.353 4.670 4.340 -0.038 0.000 0.269 67 L C -2.307 174.522 176.870 -0.068 0.000 1.010 67 L CA -3.388 51.420 54.840 -0.054 0.000 0.818 67 L CB 0.601 42.618 42.059 -0.070 0.000 1.306 67 L HN -0.709 7.260 8.230 -0.054 0.229 0.430 68 P HA 0.128 4.507 4.420 -0.068 0.000 0.271 68 P C -0.749 176.488 177.300 -0.105 0.000 1.216 68 P CA -0.558 62.491 63.100 -0.084 0.000 0.776 68 P CB 0.991 32.635 31.700 -0.093 0.000 0.881 69 E N 0.015 120.160 120.200 -0.092 0.000 2.499 69 E HA 0.015 4.294 4.350 -0.118 0.000 0.199 69 E C -0.229 176.314 176.600 -0.095 0.000 1.016 69 E CA 0.003 56.343 56.400 -0.100 0.000 0.933 69 E CB -0.305 29.343 29.700 -0.085 0.000 1.050 69 E HN 0.182 8.496 8.360 -0.077 0.000 0.462 70 R N -2.705 117.737 120.500 -0.096 0.000 2.551 70 R HA 0.013 4.305 4.340 -0.081 0.000 0.202 70 R C -1.294 174.945 176.300 -0.102 0.000 0.861 70 R CA 0.468 56.517 56.100 -0.084 0.000 1.018 70 R CB 2.011 32.274 30.300 -0.061 0.000 1.435 70 R HN -0.174 7.957 8.270 -0.100 0.080 0.659 71 Q N -2.014 117.710 119.800 -0.127 0.000 2.345 71 Q HA 0.351 4.598 4.340 -0.153 0.000 0.268 71 Q C -2.580 173.245 176.000 -0.292 0.000 1.054 71 Q CA -3.117 52.582 55.803 -0.173 0.000 0.835 71 Q CB 1.150 29.812 28.738 -0.127 0.000 1.339 71 Q HN -0.423 7.776 8.270 -0.119 0.000 0.447 72 P HA 0.392 4.790 4.420 -0.429 -0.235 0.271 72 P C -1.679 175.079 177.300 -0.902 0.000 1.220 72 P CA -0.559 62.187 63.100 -0.589 0.000 0.768 72 P CB 0.660 32.054 31.700 -0.511 0.000 0.848 73 R N 1.531 121.766 120.500 -0.442 0.000 2.808 73 R HA 0.270 4.312 4.340 -0.497 0.000 0.272 73 R C -1.782 174.525 176.300 0.013 0.000 0.995 73 R CA -1.780 54.135 56.100 -0.309 0.000 0.917 73 R CB 4.019 34.237 30.300 -0.135 0.000 1.217 73 R HN 0.459 8.574 8.270 -0.259 0.000 0.471 74 F N -0.145 119.954 119.950 0.249 0.000 2.404 74 F HA 0.162 4.822 4.527 0.221 0.000 0.339 74 F C -0.572 175.197 175.800 -0.051 0.000 1.105 74 F CA -2.008 56.089 58.000 0.161 0.000 1.087 74 F CB 1.338 40.500 39.000 0.269 0.000 1.143 74 F HN -0.359 7.959 8.300 0.029 0.000 0.491 75 I N 1.387 121.904 120.570 -0.087 0.000 2.610 75 I HA 0.278 4.666 4.170 0.005 -0.215 0.289 75 I C -1.725 174.231 176.117 -0.269 0.000 1.163 75 I CA -0.525 60.720 61.300 -0.092 0.000 1.044 75 I CB 3.728 41.730 38.000 0.005 0.000 1.251 75 I HN 0.053 8.063 8.210 -0.334 0.000 0.424 76 V N 7.125 126.965 119.914 -0.125 0.000 2.277 76 V HA 0.357 4.305 4.120 -0.286 0.000 0.269 76 V C -1.156 174.951 176.094 0.022 0.000 1.036 76 V CA -1.736 60.456 62.300 -0.180 0.000 0.821 76 V CB -0.373 31.293 31.823 -0.261 0.000 1.052 76 V HN 0.652 8.734 8.190 0.015 0.118 0.462 77 Y N 9.517 129.796 120.300 -0.035 0.000 2.453 77 Y HA 0.671 5.601 4.550 0.284 -0.209 0.326 77 Y C -1.886 174.071 175.900 0.095 0.000 1.186 77 Y CA -1.849 56.331 58.100 0.134 0.000 1.200 77 Y CB 4.028 42.590 38.460 0.171 0.000 1.247 77 Y HN -0.334 8.038 8.280 0.153 0.000 0.482 78 S N 3.044 118.350 115.700 -0.657 0.000 2.664 78 S HA 0.257 4.793 4.470 -0.111 -0.133 0.262 78 S C -1.583 172.727 174.600 -0.484 0.000 1.229 78 S CA -1.900 56.102 58.200 -0.330 0.000 1.151 78 S CB 0.545 63.777 63.200 0.053 0.000 1.054 78 S HN -0.124 7.373 8.310 -1.356 0.000 0.483 79 Y N 7.738 127.929 120.300 -0.181 0.000 2.335 79 Y HA -0.121 4.483 4.550 0.090 0.000 0.348 79 Y C -1.909 174.031 175.900 0.066 0.000 1.280 79 Y CA 0.045 58.188 58.100 0.071 0.000 1.504 79 Y CB 1.879 40.507 38.460 0.279 0.000 1.366 79 Y HN -0.328 8.101 8.280 0.249 0.000 0.621 80 K N 3.340 123.103 120.400 -1.063 0.000 2.414 80 K HA 0.039 4.326 4.320 -0.054 0.000 0.251 80 K C -1.657 174.560 176.600 -0.638 0.000 1.037 80 K CA -0.901 55.016 56.287 -0.616 0.000 0.980 80 K CB 0.502 32.657 32.500 -0.575 0.000 1.280 80 K HN 0.062 7.000 8.250 -2.186 0.000 0.451 81 Y N 8.393 128.602 120.300 -0.152 0.000 2.595 81 Y HA -0.056 4.524 4.550 0.050 0.000 0.347 81 Y C -1.826 173.946 175.900 -0.214 0.000 1.025 81 Y CA -1.012 57.056 58.100 -0.054 0.000 1.295 81 Y CB 0.376 38.863 38.460 0.045 0.000 1.147 81 Y HN 0.461 8.884 8.280 0.240 0.000 0.515 82 Q N 6.789 126.552 119.800 -0.062 0.000 2.293 82 Q HA -0.003 4.364 4.340 0.046 0.000 0.251 82 Q C -1.055 174.885 176.000 -0.100 0.000 0.930 82 Q CA -0.765 55.018 55.803 -0.033 0.000 0.893 82 Q CB 1.286 30.017 28.738 -0.012 0.000 1.215 82 Q HN 0.062 8.237 8.270 -0.160 0.000 0.425 83 H N 5.508 124.675 119.070 0.161 0.000 2.459 83 H HA 0.184 4.855 4.556 0.192 0.000 0.332 83 H C 0.178 175.559 175.328 0.088 0.000 1.094 83 H CA -0.504 55.628 56.048 0.141 0.000 1.224 83 H CB 2.111 31.934 29.762 0.102 0.000 1.449 83 H HN 0.780 9.088 8.280 0.216 0.101 0.484 84 D N 4.994 125.502 120.400 0.180 0.000 2.204 84 D HA -0.428 4.264 4.640 0.086 0.000 0.189 84 D C 1.090 177.451 176.300 0.101 0.000 1.006 84 D CA 3.144 57.212 54.000 0.112 0.000 0.855 84 D CB -0.142 40.714 40.800 0.093 0.000 0.946 84 D HN 0.558 9.043 8.370 0.192 0.000 0.448 85 D N -2.910 117.554 120.400 0.106 0.000 2.200 85 D HA -0.284 4.387 4.640 0.053 0.000 0.192 85 D C 0.949 177.289 176.300 0.067 0.000 1.008 85 D CA 1.696 55.738 54.000 0.070 0.000 0.872 85 D CB 0.326 41.156 40.800 0.050 0.000 0.923 85 D HN 0.036 8.483 8.370 0.127 0.000 0.447 86 G N -3.230 105.627 108.800 0.096 0.000 2.901 86 G HA2 -0.238 3.767 3.960 0.076 0.000 0.194 86 G HA3 -0.238 3.756 3.960 0.058 0.000 0.194 86 G C -1.242 173.717 174.900 0.097 0.000 1.020 86 G CA -0.521 44.627 45.100 0.080 0.000 0.787 86 G HN -0.144 8.104 8.290 0.140 0.126 0.477 87 R N 0.731 121.298 120.500 0.112 0.000 2.539 87 R HA 0.139 4.528 4.340 0.080 0.000 0.275 87 R C -1.653 174.803 176.300 0.261 0.000 1.077 87 R CA 0.187 56.358 56.100 0.119 0.000 1.097 87 R CB 1.152 31.472 30.300 0.033 0.000 1.018 87 R HN -0.265 8.065 8.270 0.099 0.000 0.483 88 V N 2.988 123.023 119.914 0.201 0.000 2.668 88 V HA 0.357 4.819 4.120 0.340 -0.137 0.304 88 V C -1.874 174.278 176.094 0.097 0.000 1.071 88 V CA -2.181 60.255 62.300 0.227 0.000 0.894 88 V CB 3.002 34.934 31.823 0.181 0.000 1.008 88 V HN 0.122 8.378 8.190 0.110 0.000 0.425 89 S N 8.155 123.935 115.700 0.134 0.000 2.566 89 S HA 0.412 4.612 4.470 -0.451 0.000 0.298 89 S C -1.462 173.214 174.600 0.126 0.000 1.083 89 S CA -1.795 56.355 58.200 -0.083 0.000 0.978 89 S CB 2.763 65.969 63.200 0.010 0.000 1.073 89 S HN 0.020 8.480 8.310 0.251 0.000 0.491 90 Y N 0.146 120.468 120.300 0.036 0.000 2.717 90 Y HA 0.593 5.327 4.550 0.015 -0.175 0.329 90 Y C -1.524 174.399 175.900 0.039 0.000 1.017 90 Y CA -5.312 52.797 58.100 0.017 0.000 1.275 90 Y CB -0.908 37.537 38.460 -0.026 0.000 1.109 90 Y HN 0.206 8.177 8.280 -0.515 0.000 0.511 91 P HA -0.007 4.458 4.420 0.075 0.000 0.271 91 P C -1.264 176.101 177.300 0.108 0.000 1.233 91 P CA -0.339 62.845 63.100 0.140 0.000 0.764 91 P CB 0.515 32.324 31.700 0.181 0.000 0.825 92 L N 3.837 125.063 121.223 0.004 0.000 2.360 92 L HA -0.011 4.251 4.340 -0.129 0.000 0.276 92 L C -0.037 176.798 176.870 -0.059 0.000 1.121 92 L CA 0.375 55.152 54.840 -0.105 0.000 0.845 92 L CB 0.016 41.934 42.059 -0.235 0.000 1.143 92 L HN 0.219 8.441 8.230 -0.014 0.000 0.452 93 C N 1.603 120.893 119.300 -0.016 0.000 2.802 93 C HA 0.351 4.893 4.460 -0.065 -0.120 0.307 93 C C -2.073 172.947 174.990 0.051 0.000 1.222 93 C CA -1.614 57.416 59.018 0.019 0.000 1.580 93 C CB 4.098 31.959 27.740 0.201 0.000 2.119 93 C HN 0.099 8.313 8.230 -0.028 0.000 0.479 94 F N 2.813 122.691 119.950 -0.120 0.000 2.388 94 F HA 0.339 4.874 4.527 0.014 0.000 0.358 94 F C -2.024 173.843 175.800 0.110 0.000 1.122 94 F CA -1.692 56.292 58.000 -0.027 0.000 1.056 94 F CB 2.270 41.208 39.000 -0.103 0.000 1.155 94 F HN 0.780 8.960 8.300 -0.014 0.111 0.461 95 I N 9.287 129.963 120.570 0.176 0.000 2.307 95 I HA 0.313 5.048 4.170 0.570 -0.223 0.287 95 I C -1.027 175.333 176.117 0.405 0.000 1.054 95 I CA -1.092 60.435 61.300 0.378 0.000 1.218 95 I CB 0.408 38.581 38.000 0.288 0.000 1.398 95 I HN 0.295 8.413 8.210 -0.153 0.000 0.475 96 F N 10.218 130.455 119.950 0.478 0.000 2.600 96 F HA 0.147 5.075 4.527 0.667 0.000 0.345 96 F C -1.201 174.736 175.800 0.228 0.000 1.271 96 F CA -3.005 55.295 58.000 0.499 0.000 1.138 96 F CB -0.760 38.534 39.000 0.490 0.000 1.449 96 F HN 0.931 9.601 8.300 0.785 0.100 0.645 97 S N 8.003 123.792 115.700 0.148 0.000 2.465 97 S HA -0.104 4.254 4.470 -0.186 0.000 0.307 97 S C -1.025 173.336 174.600 -0.398 0.000 1.187 97 S CA 0.474 58.585 58.200 -0.149 0.000 1.141 97 S CB -0.399 62.743 63.200 -0.096 0.000 1.108 97 S HN -0.159 8.342 8.310 0.317 0.000 0.525 98 S N 7.751 123.114 115.700 -0.561 0.000 2.667 98 S HA 0.593 4.743 4.470 -0.532 0.000 0.304 98 S C -2.539 171.862 174.600 -0.331 0.000 1.135 98 S CA -3.345 54.499 58.200 -0.593 0.000 1.125 98 S CB 1.144 63.791 63.200 -0.921 0.000 0.996 98 S HN 0.144 8.177 8.310 -0.462 0.000 0.474 99 P HA 0.085 4.567 4.420 -0.167 -0.162 0.271 99 P C 0.653 177.871 177.300 -0.137 0.000 1.226 99 P CA -0.624 62.372 63.100 -0.174 0.000 0.765 99 P CB 0.712 32.322 31.700 -0.151 0.000 0.835 100 V N 2.695 122.542 119.914 -0.110 0.000 2.546 100 V HA -0.369 3.705 4.120 -0.076 0.000 0.254 100 V C 1.084 177.140 176.094 -0.064 0.000 1.076 100 V CA 2.012 64.266 62.300 -0.078 0.000 1.087 100 V CB -0.859 30.927 31.823 -0.061 0.000 0.674 100 V HN 0.466 8.588 8.190 -0.113 0.000 0.470 101 G N -4.020 104.738 108.800 -0.069 0.000 3.279 101 G HA2 -0.072 3.862 3.960 -0.043 0.000 0.230 101 G HA3 -0.072 3.855 3.960 -0.055 0.000 0.230 101 G C -0.623 174.245 174.900 -0.054 0.000 1.230 101 G CA -0.753 44.314 45.100 -0.055 0.000 0.891 101 G HN -0.132 8.068 8.290 -0.081 0.042 0.518 102 C N -1.681 117.581 119.300 -0.063 0.000 2.351 102 C HA 0.338 4.859 4.460 -0.052 -0.092 0.359 102 C C -0.924 174.051 174.990 -0.025 0.000 1.193 102 C CA -1.700 57.285 59.018 -0.056 0.000 2.270 102 C CB 2.876 30.562 27.740 -0.089 0.000 2.369 102 C HN -0.458 7.602 8.230 -0.070 0.128 0.553 103 K N 0.326 120.722 120.400 -0.006 0.000 2.087 103 K HA 0.313 4.637 4.320 0.008 0.000 0.255 103 K C -0.812 175.808 176.600 0.034 0.000 0.988 103 K CA -1.642 54.653 56.287 0.013 0.000 0.915 103 K CB 0.046 32.557 32.500 0.019 0.000 1.043 103 K HN -0.044 8.201 8.250 -0.008 0.000 0.457 104 P HA -0.131 4.327 4.420 0.064 0.000 0.216 104 P C 1.117 178.458 177.300 0.069 0.000 1.153 104 P CA 2.223 65.356 63.100 0.054 0.000 0.844 104 P CB 0.029 31.755 31.700 0.042 0.000 0.787 105 E N -2.641 117.593 120.200 0.057 0.000 2.233 105 E HA -0.349 4.033 4.350 0.054 0.000 0.199 105 E C 1.675 178.326 176.600 0.085 0.000 1.004 105 E CA 2.875 59.310 56.400 0.059 0.000 0.819 105 E CB -1.154 28.573 29.700 0.045 0.000 0.738 105 E HN 0.597 8.984 8.360 0.045 0.000 0.478 106 Q N -2.860 117.006 119.800 0.110 0.000 2.226 106 Q HA -0.016 4.429 4.340 0.176 0.000 0.199 106 Q C 2.003 178.163 176.000 0.266 0.000 0.945 106 Q CA 1.959 57.873 55.803 0.185 0.000 0.861 106 Q CB 0.291 29.135 28.738 0.176 0.000 0.953 106 Q HN -0.720 7.560 8.270 0.090 0.044 0.490 107 Q N 0.789 120.711 119.800 0.205 0.000 2.152 107 Q HA -0.333 4.217 4.340 0.350 0.000 0.206 107 Q C 2.747 178.899 176.000 0.253 0.000 0.985 107 Q CA 3.150 59.107 55.803 0.257 0.000 0.863 107 Q CB -0.160 28.683 28.738 0.174 0.000 0.904 107 Q HN -0.543 7.737 8.270 0.141 0.075 0.422 108 M N -2.035 117.666 119.600 0.167 0.000 2.117 108 M HA -0.362 4.186 4.480 0.114 0.000 0.262 108 M C 2.028 178.393 176.300 0.109 0.000 1.065 108 M CA 3.692 59.063 55.300 0.119 0.000 1.114 108 M CB -0.477 32.170 32.600 0.078 0.000 1.361 108 M HN -0.125 8.235 8.290 0.143 0.016 0.408 109 M N 0.863 120.532 119.600 0.115 0.000 2.059 109 M HA -0.298 4.417 4.480 0.010 -0.230 0.259 109 M C 2.560 178.884 176.300 0.040 0.000 1.072 109 M CA 3.738 59.059 55.300 0.035 0.000 1.117 109 M CB 0.122 32.703 32.600 -0.031 0.000 1.320 109 M HN -0.488 7.791 8.290 0.141 0.096 0.408 110 Y N -2.715 117.656 120.300 0.118 0.000 2.293 110 Y HA -0.419 4.340 4.550 0.347 0.000 0.291 110 Y C 1.940 177.904 175.900 0.107 0.000 1.137 110 Y CA 3.640 61.855 58.100 0.191 0.000 1.202 110 Y CB -0.725 37.793 38.460 0.097 0.000 0.990 110 Y HN -0.244 8.278 8.280 0.403 0.000 0.537 111 A N -0.459 122.484 122.820 0.204 0.000 1.835 111 A HA -0.352 3.918 4.320 -0.085 0.000 0.215 111 A C 2.067 179.632 177.584 -0.032 0.000 1.199 111 A CA 3.355 55.424 52.037 0.052 0.000 0.615 111 A CB -1.115 17.971 19.000 0.142 0.000 0.838 111 A HN 0.474 8.668 8.150 0.287 0.127 0.444 112 G N -3.670 105.133 108.800 0.005 0.000 2.432 112 G HA2 -0.319 3.612 3.960 -0.048 0.000 0.219 112 G HA3 -0.319 3.632 3.960 -0.016 0.000 0.219 112 G C 1.584 176.442 174.900 -0.069 0.000 1.135 112 G CA 1.790 46.870 45.100 -0.033 0.000 0.767 112 G HN -0.112 8.205 8.290 0.045 0.000 0.550 113 S N 1.726 117.404 115.700 -0.036 0.000 2.371 113 S HA -0.259 4.168 4.470 -0.072 0.000 0.224 113 S C 1.411 175.873 174.600 -0.231 0.000 1.029 113 S CA 3.686 61.851 58.200 -0.057 0.000 0.978 113 S CB -0.034 63.202 63.200 0.059 0.000 0.833 113 S HN -0.357 7.944 8.310 0.017 0.019 0.466 114 K N 2.381 122.583 120.400 -0.331 0.000 2.000 114 K HA -0.547 3.011 4.320 -1.269 0.000 0.218 114 K C 1.512 177.728 176.600 -0.640 0.000 1.053 114 K CA 3.656 59.473 56.287 -0.784 0.000 0.946 114 K CB -0.206 31.819 32.500 -0.792 0.000 0.723 114 K HN 0.142 8.208 8.250 -0.118 0.114 0.446 115 N N -1.360 117.086 118.700 -0.423 0.000 2.103 115 N HA -0.423 4.106 4.740 -0.351 0.000 0.200 115 N C 1.821 177.157 175.510 -0.289 0.000 1.016 115 N CA 3.355 56.213 53.050 -0.320 0.000 0.890 115 N CB -0.038 38.331 38.487 -0.196 0.000 1.075 115 N HN -0.725 7.445 8.380 -0.348 0.000 0.506 116 K N -0.451 119.814 120.400 -0.226 0.000 2.034 116 K HA -0.333 3.905 4.320 -0.136 0.000 0.214 116 K C 2.450 178.935 176.600 -0.192 0.000 1.051 116 K CA 3.131 59.316 56.287 -0.170 0.000 0.931 116 K CB -0.290 32.134 32.500 -0.126 0.000 0.715 116 K HN -0.717 7.410 8.250 -0.206 0.000 0.446 117 L N -1.763 119.299 121.223 -0.269 0.000 1.978 117 L HA -0.403 3.859 4.340 -0.129 0.000 0.218 117 L C 2.160 178.911 176.870 -0.199 0.000 1.075 117 L CA 2.798 57.501 54.840 -0.229 0.000 0.767 117 L CB -0.701 41.160 42.059 -0.330 0.000 0.890 117 L HN -0.643 7.320 8.230 -0.332 0.068 0.434 118 V N -4.164 115.539 119.914 -0.352 0.000 2.636 118 V HA -0.513 3.489 4.120 -0.197 0.000 0.258 118 V C 2.202 178.204 176.094 -0.155 0.000 1.092 118 V CA 3.600 65.736 62.300 -0.273 0.000 1.110 118 V CB -1.307 30.300 31.823 -0.361 0.000 0.685 118 V HN -0.219 7.651 8.190 -0.532 0.000 0.481 119 Q N -3.029 116.687 119.800 -0.140 0.000 2.204 119 Q HA -0.098 4.192 4.340 -0.084 0.000 0.198 119 Q C 1.976 177.942 176.000 -0.056 0.000 0.946 119 Q CA 2.347 58.096 55.803 -0.090 0.000 0.859 119 Q CB 0.051 28.738 28.738 -0.085 0.000 0.946 119 Q HN 0.066 8.042 8.270 -0.170 0.192 0.474 120 T N 2.181 116.703 114.554 -0.053 0.000 2.737 120 T HA -0.233 4.112 4.350 -0.008 0.000 0.265 120 T C 0.750 175.449 174.700 -0.000 0.000 1.038 120 T CA 3.109 65.198 62.100 -0.017 0.000 1.144 120 T CB 0.035 68.897 68.868 -0.011 0.000 0.866 120 T HN -0.249 7.834 8.240 -0.079 0.109 0.434 121 A N -2.361 120.455 122.820 -0.007 0.000 2.235 121 A HA -0.016 4.311 4.320 0.011 0.000 0.208 121 A C -0.855 176.698 177.584 -0.051 0.000 1.172 121 A CA -0.066 51.965 52.037 -0.010 0.000 0.786 121 A CB 0.242 19.244 19.000 0.003 0.000 0.804 121 A HN -0.403 7.737 8.150 -0.017 0.000 0.479 122 E N -5.051 115.119 120.200 -0.051 0.000 2.320 122 E HA -0.458 3.858 4.350 -0.057 0.000 0.234 122 E C -1.510 175.038 176.600 -0.087 0.000 1.183 122 E CA 0.655 57.017 56.400 -0.064 0.000 0.713 122 E CB -2.549 27.116 29.700 -0.058 0.000 1.226 122 E HN 0.081 8.216 8.360 -0.043 0.199 0.382 123 L N -2.229 118.944 121.223 -0.084 0.000 2.292 123 L HA 0.053 4.332 4.340 -0.100 0.000 0.284 123 L C 0.394 177.204 176.870 -0.101 0.000 1.065 123 L CA 0.146 54.933 54.840 -0.088 0.000 0.806 123 L CB 0.615 42.649 42.059 -0.041 0.000 1.175 123 L HN -0.256 7.928 8.230 -0.077 0.000 0.431 124 T N -0.291 114.204 114.554 -0.098 0.000 2.983 124 T HA -0.055 4.240 4.350 -0.092 0.000 0.250 124 T C 0.744 175.363 174.700 -0.135 0.000 1.037 124 T CA 1.069 63.112 62.100 -0.095 0.000 1.142 124 T CB 0.927 69.756 68.868 -0.064 0.000 0.876 124 T HN 0.339 8.524 8.240 -0.092 0.000 0.455 125 K N 2.697 122.990 120.400 -0.179 0.000 2.227 125 K HA 0.189 4.312 4.320 -0.329 0.000 0.280 125 K C -2.103 174.141 176.600 -0.593 0.000 1.041 125 K CA -0.183 55.870 56.287 -0.390 0.000 0.905 125 K CB 0.743 33.052 32.500 -0.317 0.000 1.068 125 K HN -0.211 7.959 8.250 -0.134 0.000 0.470 126 V N 4.585 124.085 119.914 -0.691 0.000 2.419 126 V HA 0.420 4.543 4.120 -0.275 -0.168 0.287 126 V C -1.046 174.842 176.094 -0.344 0.000 1.017 126 V CA -1.111 60.936 62.300 -0.422 0.000 0.844 126 V CB 1.025 32.713 31.823 -0.224 0.000 1.011 126 V HN 0.333 8.160 8.190 -0.605 0.000 0.429 127 F N 7.162 127.288 119.950 0.294 0.000 2.507 127 F HA 0.359 5.030 4.527 0.239 0.000 0.327 127 F C -1.187 174.870 175.800 0.428 0.000 1.068 127 F CA -2.289 55.906 58.000 0.324 0.000 0.965 127 F CB 3.250 42.447 39.000 0.329 0.000 1.192 127 F HN 0.737 8.964 8.300 -0.123 0.000 0.476 128 E N 1.229 121.767 120.200 0.563 0.000 2.266 128 E HA 0.258 4.967 4.350 0.400 -0.119 0.268 128 E C -1.724 175.027 176.600 0.252 0.000 0.879 128 E CA -1.690 54.939 56.400 0.381 0.000 0.762 128 E CB 3.671 33.562 29.700 0.318 0.000 1.199 128 E HN 0.112 8.802 8.360 0.549 0.000 0.422 129 I N -0.618 119.971 120.570 0.032 0.000 2.474 129 I HA 0.571 4.739 4.170 -0.003 0.000 0.294 129 I C -0.503 175.519 176.117 -0.158 0.000 1.005 129 I CA -1.546 59.693 61.300 -0.102 0.000 1.113 129 I CB 2.995 40.786 38.000 -0.348 0.000 1.289 129 I HN -0.173 8.021 8.210 -0.028 0.000 0.436 130 R N 1.951 122.382 120.500 -0.116 0.000 2.276 130 R HA -0.051 4.409 4.340 -0.142 -0.206 0.203 130 R C -1.607 174.607 176.300 -0.145 0.000 1.017 130 R CA 1.754 57.782 56.100 -0.120 0.000 1.010 130 R CB 0.323 30.583 30.300 -0.067 0.000 0.900 130 R HN 0.571 8.796 8.270 -0.074 0.000 0.469 131 N N -3.692 114.904 118.700 -0.174 0.000 2.452 131 N HA 0.180 4.822 4.740 -0.162 0.000 0.277 131 N C 0.674 176.053 175.510 -0.219 0.000 1.078 131 N CA -1.396 51.551 53.050 -0.173 0.000 0.947 131 N CB 1.745 40.151 38.487 -0.135 0.000 1.655 131 N HN -0.661 7.537 8.380 -0.196 0.064 0.490 132 T N -1.078 113.357 114.554 -0.199 0.000 2.778 132 T HA -0.438 3.766 4.350 -0.243 0.000 0.269 132 T C 1.651 176.217 174.700 -0.224 0.000 1.050 132 T CA 3.553 65.527 62.100 -0.210 0.000 1.137 132 T CB -0.158 68.615 68.868 -0.159 0.000 0.860 132 T HN 0.342 8.478 8.240 -0.173 0.000 0.468 133 E N -0.043 120.046 120.200 -0.185 0.000 2.085 133 E HA -0.358 3.903 4.350 -0.148 0.000 0.194 133 E C 1.769 178.239 176.600 -0.216 0.000 0.994 133 E CA 3.151 59.452 56.400 -0.166 0.000 0.801 133 E CB -0.566 29.062 29.700 -0.121 0.000 0.743 133 E HN 0.062 8.296 8.360 -0.163 0.029 0.453 134 D N -1.658 118.577 120.400 -0.276 0.000 2.133 134 D HA -0.256 4.242 4.640 -0.237 0.000 0.195 134 D C 0.537 176.470 176.300 -0.611 0.000 0.997 134 D CA 2.214 55.985 54.000 -0.381 0.000 0.840 134 D CB 0.204 40.746 40.800 -0.430 0.000 0.947 134 D HN -0.406 7.707 8.370 -0.251 0.107 0.452 135 L N -0.247 120.562 121.223 -0.689 0.000 2.774 135 L HA -0.122 3.470 4.340 -1.247 0.000 0.279 135 L C -1.374 175.297 176.870 -0.331 0.000 1.137 135 L CA 0.708 55.116 54.840 -0.720 0.000 1.021 135 L CB -0.533 41.208 42.059 -0.530 0.000 1.366 135 L HN -0.843 6.950 8.230 -0.561 0.101 0.471 136 T N -0.410 114.052 114.554 -0.153 0.000 2.838 136 T HA 0.309 4.723 4.350 -0.080 -0.112 0.292 136 T C -0.144 174.594 174.700 0.063 0.000 1.113 136 T CA -2.475 59.605 62.100 -0.034 0.000 1.008 136 T CB 3.086 71.943 68.868 -0.019 0.000 1.259 136 T HN -0.618 7.567 8.240 -0.091 0.000 0.520 137 E N 0.870 121.085 120.200 0.025 0.000 2.033 137 E HA -0.519 3.851 4.350 0.032 0.000 0.199 137 E C 1.724 178.315 176.600 -0.015 0.000 1.011 137 E CA 4.425 60.839 56.400 0.024 0.000 0.815 137 E CB -0.255 29.468 29.700 0.039 0.000 0.755 137 E HN 0.539 8.901 8.360 0.004 0.000 0.451 138 E N -0.684 119.518 120.200 0.005 0.000 2.033 138 E HA -0.296 4.012 4.350 -0.071 0.000 0.199 138 E C 1.915 178.498 176.600 -0.029 0.000 1.011 138 E CA 2.747 59.132 56.400 -0.025 0.000 0.815 138 E CB -0.677 29.024 29.700 0.002 0.000 0.755 138 E HN 0.107 8.477 8.360 0.018 0.000 0.451 139 W N 0.295 121.509 121.300 -0.144 0.000 2.341 139 W HA -0.337 4.234 4.660 -0.148 0.000 0.283 139 W C 1.975 178.363 176.519 -0.218 0.000 1.215 139 W CA 2.779 60.030 57.345 -0.157 0.000 1.211 139 W CB 0.027 29.413 29.460 -0.123 0.000 1.131 139 W HN -0.744 7.566 8.180 0.216 0.000 0.552 140 L N -0.700 120.552 121.223 0.048 0.000 1.961 140 L HA -0.442 3.808 4.340 -0.151 0.000 0.210 140 L C 2.244 178.777 176.870 -0.561 0.000 1.072 140 L CA 2.865 57.580 54.840 -0.208 0.000 0.749 140 L CB -1.008 40.957 42.059 -0.157 0.000 0.889 140 L HN -0.208 7.970 8.230 0.160 0.148 0.432 141 R N -3.047 117.106 120.500 -0.579 0.000 2.200 141 R HA -0.438 3.573 4.340 -0.549 0.000 0.234 141 R C 2.575 178.647 176.300 -0.381 0.000 1.127 141 R CA 3.387 59.180 56.100 -0.512 0.000 0.989 141 R CB -0.546 29.497 30.300 -0.427 0.000 0.869 141 R HN -0.546 7.417 8.270 -0.511 0.000 0.459 142 E N -0.700 119.221 120.200 -0.465 0.000 2.072 142 E HA -0.296 3.869 4.350 -0.307 0.000 0.191 142 E C 1.876 178.121 176.600 -0.592 0.000 0.985 142 E CA 2.840 58.961 56.400 -0.464 0.000 0.801 142 E CB -0.710 28.689 29.700 -0.501 0.000 0.750 142 E HN -0.285 7.625 8.360 -0.484 0.159 0.452 143 K N -2.023 117.789 120.400 -0.981 0.000 2.057 143 K HA -0.200 3.485 4.320 -1.058 0.000 0.206 143 K C 1.534 177.717 176.600 -0.695 0.000 1.050 143 K CA 1.667 57.175 56.287 -1.300 0.000 0.935 143 K CB -0.597 30.280 32.500 -2.705 0.000 0.715 143 K HN -0.613 6.945 8.250 -1.153 0.000 0.439 144 L N -4.969 116.025 121.223 -0.381 0.000 2.201 144 L HA -0.178 4.247 4.340 0.143 0.000 0.212 144 L C 2.275 179.181 176.870 0.061 0.000 1.105 144 L CA 1.507 56.361 54.840 0.024 0.000 0.775 144 L CB -0.323 41.870 42.059 0.225 0.000 0.913 144 L HN -0.724 7.217 8.230 -0.483 0.000 0.440 145 G N -2.687 106.100 108.800 -0.022 0.000 2.404 145 G HA2 -0.108 3.919 3.960 0.111 0.000 0.213 145 G HA3 -0.108 3.844 3.960 -0.014 0.000 0.213 145 G C -0.065 174.820 174.900 -0.026 0.000 1.189 145 G CA 0.326 45.437 45.100 0.018 0.000 0.796 145 G HN -0.483 7.592 8.290 -0.148 0.126 0.532 146 S N 1.909 117.555 115.700 -0.091 0.000 2.532 146 S HA 0.210 4.663 4.470 -0.027 0.000 0.256 146 S C -0.517 174.043 174.600 -0.067 0.000 1.298 146 S CA -1.202 56.959 58.200 -0.065 0.000 1.166 146 S CB -0.195 62.962 63.200 -0.072 0.000 1.022 146 S HN -0.296 7.915 8.310 -0.165 0.000 0.480 147 G N 6.103 114.910 108.800 0.012 0.000 2.773 147 G HA2 0.466 4.491 3.960 0.108 0.000 0.186 147 G HA3 0.466 4.539 3.960 0.187 0.000 0.186 147 G C -2.189 172.762 174.900 0.086 0.000 1.411 147 G CA -1.001 44.162 45.100 0.106 0.000 1.054 147 G HN 0.074 8.378 8.290 0.022 0.000 0.579 148 P HA 0.146 4.604 4.420 0.064 0.000 0.273 148 P C -1.322 176.001 177.300 0.039 0.000 1.250 148 P CA -0.225 62.914 63.100 0.066 0.000 0.793 148 P CB 0.787 32.522 31.700 0.058 0.000 1.011 149 S N -1.418 114.299 115.700 0.028 0.000 2.564 149 S HA 0.198 4.677 4.470 0.016 0.000 0.274 149 S C -1.199 173.408 174.600 0.013 0.000 1.124 149 S CA -0.645 57.566 58.200 0.018 0.000 0.869 149 S CB 1.381 64.590 63.200 0.015 0.000 1.105 149 S HN -0.352 7.975 8.310 0.029 0.000 0.472 150 S N 1.363 117.068 115.700 0.008 0.000 2.549 150 S HA 0.438 4.911 4.470 0.006 0.000 0.297 150 S C -0.291 174.312 174.600 0.005 0.000 1.115 150 S CA -0.342 57.861 58.200 0.005 0.000 1.059 150 S CB 0.395 63.596 63.200 0.002 0.000 1.046 150 S HN 0.316 8.630 8.310 0.007 0.000 0.506 151 G N 0.000 108.802 108.800 0.004 0.000 5.446 151 G HA2 0.000 nan 3.960 nan 0.000 0.244 151 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 151 G CA 0.000 45.102 45.100 0.004 0.000 0.502 151 G HN 0.000 8.292 8.290 0.004 0.000 0.925