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 1sgo_1_A DATA FIRST_RESID 1 DATA SEQUENCE METDCNPMEL SSMSGFEEGS ELNGFEGTDM KDMRLEAEAV VNDVLFAVNN DATA SEQUENCE MFVSKSLRCA DDVAYINVET KERNRYCLEL TEAGLKVVGY AFDQVDDHLQ DATA SEQUENCE TPYHETVYSL LDTLSPAYRE AFGNALLQRL EALKRDGQS 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 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 E N -0.026 120.173 120.200 -0.002 0.000 2.440 2 E HA 0.785 5.134 4.350 -0.002 0.000 0.263 2 E C -0.944 175.655 176.600 -0.002 0.000 0.938 2 E CA -0.628 55.770 56.400 -0.002 0.000 0.831 2 E CB 2.490 32.188 29.700 -0.003 0.000 1.456 2 E HN 0.134 8.492 8.360 -0.002 0.000 0.427 3 T N -1.190 113.363 114.554 -0.002 0.000 2.696 3 T HA 0.272 4.622 4.350 -0.001 0.000 0.291 3 T C -1.772 172.927 174.700 -0.001 0.000 1.095 3 T CA -0.947 61.153 62.100 -0.001 0.000 1.026 3 T CB 0.988 69.856 68.868 -0.000 0.000 1.390 3 T HN -0.236 8.003 8.240 -0.002 0.000 0.513 4 D N 2.803 123.203 120.400 0.000 0.000 2.295 4 D HA 0.249 4.888 4.640 -0.002 0.000 0.248 4 D C -0.170 176.130 176.300 0.001 0.000 1.154 4 D CA 0.063 54.063 54.000 0.000 0.000 0.857 4 D CB 0.518 41.319 40.800 0.002 0.000 1.117 4 D HN 0.110 8.481 8.370 0.001 0.000 0.468 5 C N 3.152 122.452 119.300 -0.000 0.000 2.694 5 C HA 0.200 4.661 4.460 0.001 0.000 0.324 5 C C -0.035 174.956 174.990 0.002 0.000 1.813 5 C CA -1.250 57.768 59.018 0.001 0.000 2.009 5 C CB 2.218 29.958 27.740 -0.000 0.000 1.939 5 C HN 0.335 8.565 8.230 -0.001 0.000 0.551 6 N N 1.232 119.933 118.700 0.002 0.000 2.699 6 N HA 0.203 4.946 4.740 0.004 0.000 0.232 6 N C -1.945 173.567 175.510 0.003 0.000 1.027 6 N CA -0.240 52.812 53.050 0.003 0.000 0.920 6 N CB 0.661 39.151 38.487 0.004 0.000 1.148 6 N HN 0.502 8.883 8.380 0.002 0.000 0.509 7 P HA 0.193 4.614 4.420 0.002 0.000 0.344 7 P C -1.862 175.441 177.300 0.005 0.000 1.282 7 P CA -0.565 62.537 63.100 0.003 0.000 0.769 7 P CB 0.895 32.596 31.700 0.001 0.000 1.561 8 M N -0.969 118.634 119.600 0.005 0.000 2.528 8 M HA 0.277 4.762 4.480 0.008 0.000 0.321 8 M C -1.011 175.294 176.300 0.007 0.000 1.153 8 M CA -1.147 54.157 55.300 0.007 0.000 0.951 8 M CB 1.727 34.331 32.600 0.007 0.000 1.705 8 M HN -0.328 7.964 8.290 0.003 0.000 0.451 9 E N 2.966 123.172 120.200 0.010 0.000 2.199 9 E HA 0.196 4.552 4.350 0.010 0.000 0.265 9 E C -1.404 175.204 176.600 0.013 0.000 0.882 9 E CA -0.395 56.012 56.400 0.011 0.000 0.759 9 E CB 0.530 30.238 29.700 0.014 0.000 1.148 9 E HN 0.176 8.542 8.360 0.010 0.000 0.412 10 L N 2.152 123.383 121.223 0.013 0.000 2.629 10 L HA 0.149 4.497 4.340 0.013 0.000 0.230 10 L C -0.239 176.641 176.870 0.017 0.000 1.151 10 L CA 0.161 55.009 54.840 0.014 0.000 0.924 10 L CB 0.173 42.239 42.059 0.013 0.000 1.137 10 L HN 0.336 8.573 8.230 0.012 0.000 0.457 11 S N -1.119 114.592 115.700 0.019 0.000 2.740 11 S HA 0.166 4.649 4.470 0.021 0.000 0.300 11 S C -0.454 174.158 174.600 0.020 0.000 1.147 11 S CA -0.770 57.443 58.200 0.022 0.000 0.871 11 S CB 2.696 65.914 63.200 0.029 0.000 1.173 11 S HN -0.731 7.476 8.310 0.018 0.114 0.510 12 S N 0.261 115.974 115.700 0.021 0.000 2.343 12 S HA -0.168 4.311 4.470 0.016 0.000 0.219 12 S C 0.121 174.733 174.600 0.019 0.000 1.033 12 S CA 2.505 60.716 58.200 0.018 0.000 1.014 12 S CB 0.224 63.434 63.200 0.017 0.000 0.915 12 S HN 0.203 8.526 8.310 0.022 0.000 0.435 13 M N 0.049 119.663 119.600 0.024 0.000 2.520 13 M HA 0.086 4.580 4.480 0.023 0.000 0.280 13 M C -1.854 174.468 176.300 0.036 0.000 1.232 13 M CA 0.180 55.496 55.300 0.026 0.000 0.892 13 M CB 2.448 35.062 32.600 0.023 0.000 1.728 13 M HN -0.704 7.601 8.290 0.026 0.000 0.475 14 S N 4.084 119.806 115.700 0.037 0.000 2.686 14 S HA 0.024 4.529 4.470 0.059 0.000 0.324 14 S C 0.164 174.806 174.600 0.069 0.000 1.172 14 S CA 0.950 59.181 58.200 0.051 0.000 1.127 14 S CB -0.657 62.566 63.200 0.037 0.000 1.338 14 S HN 0.403 8.731 8.310 0.030 0.000 0.547 15 G N 4.083 112.935 108.800 0.087 0.000 3.164 15 G HA2 0.280 4.294 3.960 0.090 0.000 0.312 15 G HA3 0.280 4.274 3.960 0.056 0.000 0.312 15 G C -1.305 173.674 174.900 0.132 0.000 1.530 15 G CA 0.233 45.387 45.100 0.089 0.000 1.079 15 G HN -0.028 8.314 8.290 0.086 0.000 0.527 16 F N 4.106 124.059 119.950 0.004 0.000 2.374 16 F HA 0.019 4.548 4.527 0.003 0.000 0.291 16 F C -0.153 175.649 175.800 0.003 0.000 1.084 16 F CA 0.210 58.212 58.000 0.003 0.000 1.413 16 F CB 0.826 39.828 39.000 0.003 0.000 1.099 16 F HN 0.037 8.492 8.300 0.258 0.000 0.534 17 E N 0.924 121.154 120.200 0.050 0.000 2.227 17 E HA 0.079 4.337 4.350 -0.152 0.000 0.282 17 E C -0.538 176.036 176.600 -0.044 0.000 1.015 17 E CA -0.184 56.194 56.400 -0.037 0.000 0.823 17 E CB 0.380 30.111 29.700 0.051 0.000 1.081 17 E HN -0.120 8.339 8.360 0.165 0.000 0.396 18 E N 1.651 121.804 120.200 -0.077 0.000 2.340 18 E HA 0.065 4.396 4.350 -0.031 0.000 0.273 18 E C -0.545 176.029 176.600 -0.045 0.000 0.891 18 E CA -0.177 56.191 56.400 -0.053 0.000 0.757 18 E CB 1.286 30.946 29.700 -0.067 0.000 1.231 18 E HN 0.038 8.332 8.360 -0.110 0.000 0.439 19 G N 3.891 112.674 108.800 -0.028 0.000 4.366 19 G HA2 -0.114 3.830 3.960 -0.026 0.000 0.194 19 G HA3 -0.114 3.833 3.960 -0.022 0.000 0.194 19 G C -0.719 174.173 174.900 -0.014 0.000 1.275 19 G CA -0.378 44.708 45.100 -0.023 0.000 0.847 19 G HN 0.354 8.631 8.290 -0.022 0.000 0.299 20 S N 3.316 119.012 115.700 -0.007 0.000 2.579 20 S HA 0.053 4.522 4.470 -0.003 0.000 0.275 20 S C -0.279 174.319 174.600 -0.003 0.000 1.345 20 S CA 0.201 58.400 58.200 -0.002 0.000 1.031 20 S CB 0.609 63.812 63.200 0.006 0.000 0.892 20 S HN -0.101 8.205 8.310 -0.006 0.000 0.529 21 E N 2.024 122.222 120.200 -0.004 0.000 2.331 21 E HA 0.143 4.488 4.350 -0.009 0.000 0.272 21 E C -0.758 175.841 176.600 -0.002 0.000 1.036 21 E CA -0.427 55.968 56.400 -0.008 0.000 0.864 21 E CB 0.536 30.227 29.700 -0.016 0.000 1.035 21 E HN 0.088 8.446 8.360 -0.003 0.000 0.408 22 L N 2.723 123.944 121.223 -0.003 0.000 2.221 22 L HA 0.047 4.395 4.340 0.014 0.000 0.202 22 L C 0.040 176.912 176.870 0.002 0.000 1.074 22 L CA 0.101 54.944 54.840 0.006 0.000 0.795 22 L CB 0.538 42.601 42.059 0.006 0.000 0.960 22 L HN 0.148 8.374 8.230 -0.007 0.000 0.458 23 N N -0.517 118.176 118.700 -0.012 0.000 2.414 23 N HA -0.132 4.598 4.740 -0.015 0.000 0.268 23 N C -0.214 175.265 175.510 -0.051 0.000 1.286 23 N CA 0.387 53.422 53.050 -0.026 0.000 0.896 23 N CB -0.006 38.460 38.487 -0.035 0.000 1.093 23 N HN -0.360 8.012 8.380 -0.014 0.000 0.480 24 G N 3.237 112.005 108.800 -0.053 0.000 3.481 24 G HA2 0.167 3.990 3.960 -0.228 0.000 0.180 24 G HA3 0.167 4.105 3.960 -0.035 0.000 0.180 24 G C -0.940 173.839 174.900 -0.201 0.000 1.345 24 G CA 0.420 45.439 45.100 -0.135 0.000 1.104 24 G HN 0.263 8.540 8.290 -0.021 0.000 0.749 25 F N 0.472 120.420 119.950 -0.004 0.000 2.473 25 F HA 0.099 4.624 4.527 -0.004 0.000 0.294 25 F C 0.004 175.801 175.800 -0.005 0.000 1.103 25 F CA 0.575 58.573 58.000 -0.004 0.000 1.442 25 F CB 0.823 39.821 39.000 -0.004 0.000 1.097 25 F HN -0.188 8.290 8.300 0.297 0.000 0.547 26 E N 0.973 121.271 120.200 0.163 0.000 2.186 26 E HA 0.166 4.566 4.350 0.083 0.000 0.255 26 E C -0.182 176.446 176.600 0.047 0.000 0.881 26 E CA -0.469 55.985 56.400 0.091 0.000 0.752 26 E CB 0.578 30.327 29.700 0.082 0.000 1.176 26 E HN -0.396 8.065 8.360 0.167 0.000 0.421 27 G N 6.641 115.457 108.800 0.027 0.000 3.963 27 G HA2 0.330 4.295 3.960 0.009 0.000 0.315 27 G HA3 0.330 4.290 3.960 0.001 0.000 0.315 27 G C -0.961 173.943 174.900 0.007 0.000 1.254 27 G CA -0.601 44.505 45.100 0.010 0.000 1.395 27 G HN 0.323 8.631 8.290 0.029 0.000 0.538 28 T N 3.470 118.030 114.554 0.010 0.000 2.761 28 T HA -0.053 4.298 4.350 0.002 0.000 0.296 28 T C 0.314 175.014 174.700 0.001 0.000 0.934 28 T CA 1.089 63.192 62.100 0.005 0.000 1.091 28 T CB 0.684 69.556 68.868 0.007 0.000 0.896 28 T HN -0.419 7.831 8.240 0.015 0.000 0.515 29 D N 6.897 127.295 120.400 -0.004 0.000 2.218 29 D HA -0.133 4.504 4.640 -0.004 0.000 0.204 29 D C -0.140 176.158 176.300 -0.004 0.000 0.976 29 D CA 1.420 55.417 54.000 -0.005 0.000 0.853 29 D CB 0.232 41.026 40.800 -0.009 0.000 0.939 29 D HN 0.438 8.805 8.370 -0.006 0.000 0.481 30 M N -2.578 117.019 119.600 -0.004 0.000 2.939 30 M HA -0.223 4.255 4.480 -0.004 0.000 0.202 30 M C -1.741 174.555 176.300 -0.006 0.000 0.592 30 M CA 0.067 55.365 55.300 -0.003 0.000 0.749 30 M CB -0.262 32.339 32.600 0.001 0.000 2.692 30 M HN -0.430 7.820 8.290 -0.005 0.036 0.382 31 K N 0.198 120.592 120.400 -0.010 0.000 2.378 31 K HA -0.111 4.204 4.320 -0.008 0.000 0.288 31 K C -0.879 175.711 176.600 -0.018 0.000 1.057 31 K CA 0.122 56.402 56.287 -0.012 0.000 0.971 31 K CB 0.072 32.563 32.500 -0.015 0.000 0.975 31 K HN -0.465 7.719 8.250 -0.010 0.059 0.475 32 D N 5.847 126.237 120.400 -0.016 0.000 2.249 32 D HA 0.053 4.678 4.640 -0.025 0.000 0.246 32 D C 0.253 176.535 176.300 -0.029 0.000 1.114 32 D CA -0.392 53.595 54.000 -0.022 0.000 0.854 32 D CB 1.583 42.373 40.800 -0.016 0.000 1.132 32 D HN 0.141 8.504 8.370 -0.011 0.000 0.461 33 M N 7.140 126.714 119.600 -0.043 0.000 2.254 33 M HA -0.224 4.226 4.480 -0.050 0.000 0.265 33 M C 1.368 177.635 176.300 -0.056 0.000 1.066 33 M CA 1.473 56.739 55.300 -0.056 0.000 1.123 33 M CB 0.375 32.926 32.600 -0.081 0.000 1.388 33 M HN 0.340 8.500 8.290 -0.044 0.104 0.425 34 R N -0.773 119.696 120.500 -0.051 0.000 2.075 34 R HA -0.298 4.003 4.340 -0.066 0.000 0.232 34 R C 1.641 177.919 176.300 -0.037 0.000 1.126 34 R CA 3.272 59.341 56.100 -0.051 0.000 0.963 34 R CB -0.291 29.982 30.300 -0.045 0.000 0.858 34 R HN -0.691 7.737 8.270 -0.047 -0.187 0.435 35 L N 0.044 121.252 121.223 -0.024 0.000 1.971 35 L HA -0.374 3.963 4.340 -0.006 0.000 0.215 35 L C 1.809 178.675 176.870 -0.007 0.000 1.072 35 L CA 3.454 58.288 54.840 -0.011 0.000 0.758 35 L CB -0.313 41.743 42.059 -0.006 0.000 0.889 35 L HN -0.176 8.310 8.230 -0.024 -0.271 0.433 36 E N -2.767 117.426 120.200 -0.011 0.000 2.153 36 E HA -0.427 3.928 4.350 0.008 0.000 0.194 36 E C 2.356 178.950 176.600 -0.010 0.000 0.988 36 E CA 2.893 59.291 56.400 -0.004 0.000 0.811 36 E CB -0.673 29.022 29.700 -0.009 0.000 0.746 36 E HN -0.437 7.913 8.360 -0.017 0.000 0.466 37 A N 0.602 123.406 122.820 -0.028 0.000 1.858 37 A HA -0.393 3.904 4.320 -0.037 0.000 0.216 37 A C 1.842 179.409 177.584 -0.028 0.000 1.190 37 A CA 3.583 55.596 52.037 -0.040 0.000 0.617 37 A CB -0.714 18.247 19.000 -0.065 0.000 0.827 37 A HN 0.105 8.115 8.150 -0.034 0.119 0.443 38 E N -1.855 118.330 120.200 -0.026 0.000 2.204 38 E HA -0.354 3.988 4.350 -0.014 0.000 0.194 38 E C 2.459 179.073 176.600 0.024 0.000 0.989 38 E CA 2.658 59.054 56.400 -0.006 0.000 0.824 38 E CB -0.116 29.581 29.700 -0.004 0.000 0.756 38 E HN 0.120 8.460 8.360 -0.032 0.000 0.477 39 A N -0.117 122.716 122.820 0.022 0.000 1.897 39 A HA -0.172 4.177 4.320 0.047 0.000 0.215 39 A C 2.144 179.757 177.584 0.047 0.000 1.181 39 A CA 3.002 55.062 52.037 0.039 0.000 0.620 39 A CB -0.532 18.491 19.000 0.037 0.000 0.821 39 A HN -0.453 7.589 8.150 0.011 0.114 0.443 40 V N -0.090 119.841 119.914 0.029 0.000 2.295 40 V HA -0.457 3.681 4.120 0.030 0.000 0.246 40 V C 1.871 177.977 176.094 0.020 0.000 1.049 40 V CA 4.398 66.707 62.300 0.016 0.000 1.024 40 V CB -0.225 31.589 31.823 -0.015 0.000 0.648 40 V HN -0.181 7.944 8.190 0.016 0.075 0.447 41 V N -0.914 119.014 119.914 0.023 0.000 2.324 41 V HA -0.480 3.658 4.120 0.030 0.000 0.250 41 V C 1.904 178.049 176.094 0.084 0.000 1.060 41 V CA 3.775 66.103 62.300 0.047 0.000 1.042 41 V CB -0.883 30.974 31.823 0.058 0.000 0.650 41 V HN 0.057 8.255 8.190 0.013 0.000 0.450 42 N N -2.167 116.588 118.700 0.091 0.000 2.188 42 N HA -0.320 4.493 4.740 0.121 0.000 0.184 42 N C 1.651 177.249 175.510 0.145 0.000 1.018 42 N CA 2.964 56.082 53.050 0.112 0.000 0.858 42 N CB 0.123 38.666 38.487 0.094 0.000 0.989 42 N HN -0.680 7.733 8.380 0.074 0.011 0.426 43 D N -0.165 120.321 120.400 0.142 0.000 2.162 43 D HA -0.094 4.660 4.640 0.191 0.000 0.203 43 D C 1.541 178.040 176.300 0.332 0.000 0.967 43 D CA 2.567 56.686 54.000 0.199 0.000 0.840 43 D CB 0.591 41.490 40.800 0.165 0.000 0.972 43 D HN -0.570 7.745 8.370 0.108 0.120 0.482 44 V N -4.392 115.645 119.914 0.206 0.000 3.483 44 V HA 0.221 4.502 4.120 0.267 0.000 0.301 44 V C 0.942 177.043 176.094 0.011 0.000 1.389 44 V CA 0.383 62.759 62.300 0.127 0.000 1.101 44 V CB 0.059 31.858 31.823 -0.040 0.000 0.971 44 V HN -0.536 7.725 8.190 0.119 0.000 0.434 45 L N 2.775 124.085 121.223 0.145 0.000 2.191 45 L HA -0.255 4.118 4.340 0.055 0.000 0.212 45 L C 0.657 177.587 176.870 0.100 0.000 1.103 45 L CA 3.085 57.990 54.840 0.109 0.000 0.769 45 L CB -0.390 41.758 42.059 0.148 0.000 0.908 45 L HN -0.484 7.804 8.230 0.215 0.072 0.438 46 F N -5.426 114.574 119.950 0.083 0.000 2.407 46 F HA -0.165 4.397 4.527 0.059 0.000 0.299 46 F C 0.245 176.099 175.800 0.090 0.000 1.097 46 F CA 0.638 58.682 58.000 0.074 0.000 1.422 46 F CB -1.083 37.956 39.000 0.064 0.000 1.067 46 F HN -0.477 8.101 8.300 0.532 0.041 0.539 47 A N -0.786 121.619 122.820 -0.691 0.000 2.345 47 A HA 0.156 4.277 4.320 -0.331 0.000 0.225 47 A C -0.797 176.715 177.584 -0.120 0.000 1.243 47 A CA -0.221 51.539 52.037 -0.463 0.000 0.875 47 A CB 0.704 19.390 19.000 -0.523 0.000 0.929 47 A HN -0.426 7.222 8.150 -0.753 0.050 0.502 48 V N -7.397 112.471 119.914 -0.076 0.000 3.103 48 V HA 0.299 4.420 4.120 0.001 0.000 0.311 48 V C -1.498 174.600 176.094 0.006 0.000 1.322 48 V CA -2.751 59.541 62.300 -0.015 0.000 1.063 48 V CB 2.170 33.986 31.823 -0.012 0.000 1.090 48 V HN -0.871 7.184 8.190 -0.087 0.084 0.462 49 N N 0.406 119.112 118.700 0.010 0.000 2.182 49 N HA -0.209 4.536 4.740 0.010 0.000 0.186 49 N C -0.255 175.258 175.510 0.005 0.000 1.036 49 N CA 2.140 55.193 53.050 0.005 0.000 0.850 49 N CB 1.849 40.331 38.487 -0.009 0.000 1.010 49 N HN 0.250 8.541 8.380 0.012 0.096 0.432 50 N N -2.673 116.031 118.700 0.008 0.000 2.371 50 N HA 0.118 4.875 4.740 0.029 0.000 0.280 50 N C -2.814 172.734 175.510 0.064 0.000 1.084 50 N CA 0.019 53.080 53.050 0.019 0.000 0.892 50 N CB 2.507 40.975 38.487 -0.031 0.000 1.653 50 N HN -0.159 8.226 8.380 0.009 0.000 0.480 51 M N 4.319 123.986 119.600 0.112 0.000 2.386 51 M HA 0.320 5.024 4.480 0.170 -0.122 0.293 51 M C -2.705 173.769 176.300 0.290 0.000 1.120 51 M CA -0.374 55.023 55.300 0.162 0.000 0.909 51 M CB 2.925 35.583 32.600 0.097 0.000 1.661 51 M HN 0.188 8.543 8.290 0.108 0.000 0.452 52 F N 4.433 124.445 119.950 0.103 0.000 2.719 52 F HA 0.365 4.939 4.527 0.078 0.000 0.309 52 F C -2.839 173.026 175.800 0.109 0.000 1.138 52 F CA -0.989 57.076 58.000 0.107 0.000 0.943 52 F CB 4.273 43.352 39.000 0.133 0.000 1.304 52 F HN 0.551 9.030 8.300 0.299 0.000 0.445 53 V N 3.375 122.826 119.914 -0.772 0.000 2.637 53 V HA -0.024 3.951 4.120 -0.242 0.000 0.296 53 V C -1.192 174.674 176.094 -0.380 0.000 1.046 53 V CA 0.153 62.141 62.300 -0.520 0.000 1.066 53 V CB 1.381 32.884 31.823 -0.534 0.000 0.968 53 V HN 0.148 7.457 8.190 -1.467 0.000 0.483 54 S N 8.559 124.170 115.700 -0.149 0.000 2.481 54 S HA -0.090 4.294 4.470 -0.143 0.000 0.282 54 S C 0.061 174.602 174.600 -0.098 0.000 1.243 54 S CA 1.530 59.655 58.200 -0.126 0.000 1.078 54 S CB 0.160 63.291 63.200 -0.115 0.000 0.916 54 S HN 0.177 8.317 8.310 -0.095 0.114 0.495 55 K N 5.194 125.565 120.400 -0.047 0.000 2.374 55 K HA 0.034 4.345 4.320 -0.015 0.000 0.196 55 K C 0.212 176.797 176.600 -0.025 0.000 1.023 55 K CA 0.038 56.328 56.287 0.006 0.000 1.103 55 K CB -0.019 32.562 32.500 0.134 0.000 0.848 55 K HN 0.351 8.591 8.250 -0.017 0.000 0.528 56 S N -1.102 114.540 115.700 -0.097 0.000 2.572 56 S HA 0.064 4.496 4.470 -0.063 0.000 0.228 56 S C -0.620 173.902 174.600 -0.130 0.000 0.963 56 S CA 0.962 59.096 58.200 -0.110 0.000 0.939 56 S CB 0.110 63.210 63.200 -0.167 0.000 0.804 56 S HN 0.056 8.198 8.310 -0.147 0.080 0.480 57 L N -0.442 120.710 121.223 -0.119 0.000 3.944 57 L HA 0.183 4.435 4.340 -0.147 0.000 0.198 57 L C -1.320 175.529 176.870 -0.036 0.000 1.162 57 L CA 0.095 54.852 54.840 -0.138 0.000 1.054 57 L CB 1.409 43.278 42.059 -0.316 0.000 1.673 57 L HN -0.445 7.656 8.230 -0.086 0.077 0.737 58 R N -4.665 115.867 120.500 0.054 0.000 2.825 58 R HA 0.146 4.512 4.340 0.043 0.000 0.274 58 R C -2.899 173.487 176.300 0.143 0.000 1.026 58 R CA -0.273 55.882 56.100 0.091 0.000 0.867 58 R CB 1.326 31.679 30.300 0.089 0.000 1.268 58 R HN -0.149 8.180 8.270 0.098 0.000 0.491 59 C N -0.749 118.586 119.300 0.057 0.000 2.928 59 C HA 0.633 5.252 4.460 -0.010 -0.165 0.396 59 C C -1.187 173.796 174.990 -0.012 0.000 1.052 59 C CA -1.287 57.735 59.018 0.007 0.000 1.251 59 C CB 2.051 29.781 27.740 -0.016 0.000 1.684 59 C HN 0.224 8.476 8.230 0.037 0.000 0.501 60 A N 6.400 129.205 122.820 -0.025 0.000 2.855 60 A HA 0.258 4.567 4.320 -0.018 0.000 0.313 60 A C -0.981 176.583 177.584 -0.033 0.000 1.173 60 A CA -0.108 51.916 52.037 -0.021 0.000 0.753 60 A CB 1.446 20.441 19.000 -0.008 0.000 1.200 60 A HN 0.617 8.743 8.150 -0.041 0.000 0.442 61 D N 3.622 124.001 120.400 -0.035 0.000 4.365 61 D HA -0.542 4.251 4.640 -0.031 -0.172 0.211 61 D C 0.663 176.934 176.300 -0.048 0.000 1.059 61 D CA 3.528 57.507 54.000 -0.034 0.000 2.239 61 D CB -1.600 39.185 40.800 -0.024 0.000 1.164 61 D HN 0.523 8.873 8.370 -0.034 0.000 0.406 62 D N 1.478 121.847 120.400 -0.052 0.000 2.249 62 D HA -0.053 4.551 4.640 -0.059 0.000 0.205 62 D C -1.396 174.846 176.300 -0.096 0.000 0.962 62 D CA 2.017 55.978 54.000 -0.064 0.000 0.860 62 D CB 1.556 42.323 40.800 -0.055 0.000 0.955 62 D HN 0.054 8.345 8.370 -0.044 0.052 0.505 63 V N -1.542 118.303 119.914 -0.114 0.000 2.760 63 V HA 0.816 5.025 4.120 -0.208 -0.214 0.309 63 V C -2.993 172.974 176.094 -0.212 0.000 1.077 63 V CA -2.783 59.401 62.300 -0.192 0.000 0.910 63 V CB 2.716 34.409 31.823 -0.215 0.000 1.008 63 V HN -0.935 7.169 8.190 -0.089 0.033 0.424 64 A N 6.950 129.595 122.820 -0.291 0.000 2.459 64 A HA 0.443 4.663 4.320 -0.166 0.000 0.296 64 A C -2.369 175.022 177.584 -0.322 0.000 1.039 64 A CA -0.915 50.983 52.037 -0.232 0.000 0.698 64 A CB 3.503 22.424 19.000 -0.132 0.000 1.261 64 A HN 0.354 8.309 8.150 -0.325 0.000 0.405 65 Y N 1.999 122.255 120.300 -0.073 0.000 2.327 65 Y HA 0.697 5.408 4.550 -0.059 -0.196 0.336 65 Y C -0.033 175.810 175.900 -0.096 0.000 1.035 65 Y CA -0.563 57.491 58.100 -0.077 0.000 1.165 65 Y CB 1.071 39.480 38.460 -0.085 0.000 1.181 65 Y HN -0.303 8.005 8.280 0.046 0.000 0.494 66 I N 2.312 122.921 120.570 0.065 0.000 2.797 66 I HA 0.152 4.305 4.170 -0.028 0.000 0.307 66 I C -1.925 174.228 176.117 0.059 0.000 1.033 66 I CA -1.271 60.038 61.300 0.016 0.000 1.071 66 I CB 3.586 41.579 38.000 -0.011 0.000 1.255 66 I HN 1.039 9.190 8.210 0.084 0.110 0.445 67 N N 2.218 120.971 118.700 0.088 0.000 2.258 67 N HA 0.713 5.704 4.740 0.139 -0.168 0.299 67 N C -2.285 173.338 175.510 0.189 0.000 1.047 67 N CA -0.577 52.572 53.050 0.165 0.000 0.814 67 N CB 4.140 42.782 38.487 0.258 0.000 1.413 67 N HN 0.678 9.105 8.380 0.079 0.000 0.478 68 V N 2.969 122.990 119.914 0.178 0.000 2.588 68 V HA 0.352 4.550 4.120 0.130 0.000 0.304 68 V C -3.034 173.147 176.094 0.145 0.000 1.042 68 V CA -1.879 60.507 62.300 0.144 0.000 0.877 68 V CB 4.421 36.300 31.823 0.094 0.000 0.996 68 V HN 0.855 9.160 8.190 0.192 0.000 0.425 69 E N 9.978 130.235 120.200 0.094 0.000 2.186 69 E HA 0.796 5.376 4.350 0.036 -0.209 0.255 69 E C -0.245 176.377 176.600 0.038 0.000 0.881 69 E CA -2.516 53.911 56.400 0.045 0.000 0.752 69 E CB 2.953 32.651 29.700 -0.002 0.000 1.176 69 E HN 0.696 9.107 8.360 0.085 0.000 0.421 70 T N 6.070 120.657 114.554 0.055 0.000 2.689 70 T HA 0.110 4.487 4.350 0.044 0.000 0.308 70 T C 1.584 176.302 174.700 0.029 0.000 1.021 70 T CA -0.949 61.185 62.100 0.056 0.000 0.973 70 T CB 1.084 70.016 68.868 0.107 0.000 1.113 70 T HN 0.775 8.947 8.240 0.059 0.103 0.522 71 K N -0.793 119.627 120.400 0.032 0.000 2.211 71 K HA -0.147 4.183 4.320 0.016 0.000 0.203 71 K C 0.874 177.484 176.600 0.017 0.000 1.050 71 K CA 2.485 58.785 56.287 0.023 0.000 0.945 71 K CB -0.301 32.216 32.500 0.029 0.000 0.732 71 K HN 0.498 8.774 8.250 0.043 0.000 0.451 72 E N -2.883 117.330 120.200 0.022 0.000 2.403 72 E HA 0.103 4.458 4.350 0.009 0.000 0.188 72 E C -0.827 175.771 176.600 -0.004 0.000 1.056 72 E CA -1.180 55.228 56.400 0.012 0.000 0.892 72 E CB -0.780 28.933 29.700 0.021 0.000 1.049 72 E HN -0.534 7.819 8.360 0.035 0.028 0.465 73 R N -3.609 116.885 120.500 -0.010 0.000 3.954 73 R HA -0.431 3.940 4.340 -0.032 -0.050 0.422 73 R C -1.289 174.980 176.300 -0.051 0.000 1.091 73 R CA 1.012 57.094 56.100 -0.030 0.000 1.168 73 R CB -2.210 28.070 30.300 -0.033 0.000 1.752 73 R HN -0.179 7.878 8.270 -0.000 0.213 0.547 74 N N -0.691 117.975 118.700 -0.057 0.000 2.497 74 N HA -0.138 4.506 4.740 -0.160 0.000 0.268 74 N C -1.278 174.087 175.510 -0.242 0.000 1.171 74 N CA 1.548 54.504 53.050 -0.157 0.000 0.948 74 N CB 0.767 39.172 38.487 -0.136 0.000 1.069 74 N HN -0.608 7.685 8.380 -0.021 0.075 0.460 75 R N 1.862 122.158 120.500 -0.341 0.000 2.514 75 R HA 0.942 5.465 4.340 -0.093 -0.239 0.301 75 R C -1.122 174.924 176.300 -0.423 0.000 0.962 75 R CA -1.171 54.795 56.100 -0.222 0.000 0.882 75 R CB 2.858 33.141 30.300 -0.029 0.000 1.143 75 R HN 0.509 8.582 8.270 -0.328 0.000 0.452 76 Y N 1.424 121.771 120.300 0.078 0.000 2.391 76 Y HA 0.327 5.083 4.550 0.090 -0.152 0.341 76 Y C -1.163 174.769 175.900 0.053 0.000 0.965 76 Y CA -1.378 56.760 58.100 0.064 0.000 1.067 76 Y CB 3.721 42.195 38.460 0.023 0.000 1.199 76 Y HN 0.958 9.323 8.280 0.141 0.000 0.450 77 C N 2.894 122.300 119.300 0.176 0.000 2.295 77 C HA 0.599 5.284 4.460 0.112 -0.157 0.331 77 C C -1.679 173.390 174.990 0.132 0.000 1.280 77 C CA -2.699 56.386 59.018 0.113 0.000 1.746 77 C CB 1.292 29.048 27.740 0.027 0.000 2.328 77 C HN 0.885 9.100 8.230 0.171 0.118 0.521 78 L N 7.362 128.657 121.223 0.120 0.000 2.333 78 L HA 0.412 4.951 4.340 0.091 -0.145 0.280 78 L C -1.714 175.199 176.870 0.072 0.000 1.004 78 L CA -1.267 53.623 54.840 0.084 0.000 0.820 78 L CB 2.508 44.583 42.059 0.027 0.000 1.247 78 L HN 1.152 9.335 8.230 0.112 0.115 0.416 79 E N 4.483 124.706 120.200 0.038 0.000 1.963 79 E HA 0.165 4.270 4.350 -0.409 0.000 0.274 79 E C -1.369 175.128 176.600 -0.170 0.000 1.061 79 E CA -1.153 55.146 56.400 -0.168 0.000 0.847 79 E CB 1.260 30.913 29.700 -0.079 0.000 1.083 79 E HN 0.772 9.070 8.360 0.077 0.108 0.402 80 L N 10.030 131.128 121.223 -0.208 0.000 2.313 80 L HA 0.325 4.763 4.340 -0.100 -0.158 0.282 80 L C -1.566 175.203 176.870 -0.169 0.000 1.092 80 L CA -0.201 54.552 54.840 -0.145 0.000 0.831 80 L CB 0.808 42.797 42.059 -0.117 0.000 1.159 80 L HN 0.540 8.610 8.230 -0.266 0.000 0.442 81 T N 1.643 116.115 114.554 -0.136 0.000 2.654 81 T HA 0.686 5.148 4.350 -0.135 -0.192 0.289 81 T C 1.080 175.709 174.700 -0.118 0.000 1.062 81 T CA -2.658 59.359 62.100 -0.138 0.000 1.041 81 T CB 2.888 71.662 68.868 -0.156 0.000 1.417 81 T HN 0.300 8.472 8.240 -0.114 0.000 0.510 82 E N 0.039 120.170 120.200 -0.116 0.000 2.409 82 E HA -0.201 4.102 4.350 -0.080 0.000 0.198 82 E C 0.419 176.939 176.600 -0.133 0.000 1.024 82 E CA 2.392 58.732 56.400 -0.101 0.000 0.861 82 E CB -1.201 28.449 29.700 -0.084 0.000 0.788 82 E HN 0.596 8.886 8.360 -0.115 0.000 0.521 83 A N -2.573 120.124 122.820 -0.206 0.000 2.251 83 A HA 0.035 4.191 4.320 -0.274 0.000 0.209 83 A C -0.041 177.389 177.584 -0.256 0.000 1.187 83 A CA -0.312 51.525 52.037 -0.334 0.000 0.823 83 A CB -0.196 18.420 19.000 -0.639 0.000 0.846 83 A HN -0.157 7.816 8.150 -0.205 0.054 0.486 84 G N -1.831 106.887 108.800 -0.136 0.000 2.418 84 G HA2 -0.241 3.703 3.960 -0.028 0.000 0.206 84 G HA3 -0.241 3.905 3.960 -0.000 -0.186 0.206 84 G C -2.073 172.815 174.900 -0.020 0.000 1.202 84 G CA -0.573 44.502 45.100 -0.043 0.000 1.061 84 G HN -0.578 7.434 8.290 -0.134 0.197 0.563 85 L N 1.257 122.508 121.223 0.045 0.000 2.262 85 L HA 0.245 4.585 4.340 -0.001 0.000 0.288 85 L C -1.332 175.605 176.870 0.111 0.000 1.035 85 L CA -0.461 54.402 54.840 0.037 0.000 0.820 85 L CB 0.537 42.596 42.059 -0.001 0.000 1.204 85 L HN -0.196 8.086 8.230 0.087 0.000 0.424 86 K N 5.166 125.629 120.400 0.106 0.000 2.367 86 K HA 0.313 4.784 4.320 0.251 0.000 0.263 86 K C -1.931 174.743 176.600 0.123 0.000 1.000 86 K CA -1.708 54.689 56.287 0.183 0.000 0.891 86 K CB 2.510 35.149 32.500 0.232 0.000 1.117 86 K HN -0.067 8.210 8.250 0.045 0.000 0.443 87 V N 8.748 128.726 119.914 0.107 0.000 2.485 87 V HA -0.038 4.321 4.120 0.107 -0.175 0.287 87 V C -0.781 175.392 176.094 0.132 0.000 1.022 87 V CA 0.763 63.129 62.300 0.110 0.000 1.067 87 V CB 0.808 32.691 31.823 0.100 0.000 0.967 87 V HN 0.660 8.913 8.190 0.105 0.000 0.479 88 V N 3.058 123.050 119.914 0.130 0.000 3.477 88 V HA 0.722 4.907 4.120 0.109 0.000 0.297 88 V C -1.101 175.007 176.094 0.024 0.000 1.433 88 V CA -1.778 60.585 62.300 0.105 0.000 1.052 88 V CB 0.544 32.460 31.823 0.155 0.000 0.895 88 V HN 0.949 9.111 8.190 0.132 0.107 0.438 89 G N -0.998 107.815 108.800 0.022 0.000 2.489 89 G HA2 0.149 3.889 3.960 -0.366 0.000 0.291 89 G HA3 0.149 4.207 3.960 -0.207 -0.222 0.291 89 G C -3.005 171.866 174.900 -0.049 0.000 1.487 89 G CA 0.826 45.824 45.100 -0.170 0.000 0.795 89 G HN -0.809 7.490 8.290 0.105 0.054 0.513 90 Y N -5.135 115.178 120.300 0.022 0.000 2.716 90 Y HA 0.567 5.187 4.550 -0.084 -0.120 0.260 90 Y C -1.914 173.930 175.900 -0.092 0.000 1.141 90 Y CA -2.336 55.729 58.100 -0.058 0.000 1.168 90 Y CB -0.273 38.156 38.460 -0.051 0.000 1.189 90 Y HN 0.251 7.845 8.280 -1.143 0.000 0.549 91 A N -1.384 121.385 122.820 -0.084 0.000 2.593 91 A HA 0.225 4.561 4.320 0.026 0.000 0.290 91 A C -2.326 175.286 177.584 0.046 0.000 1.126 91 A CA -1.236 50.794 52.037 -0.012 0.000 0.695 91 A CB 2.833 21.808 19.000 -0.041 0.000 1.290 91 A HN -0.673 7.314 8.150 -0.148 0.074 0.414 92 F N 1.083 121.000 119.950 -0.055 0.000 2.533 92 F HA -0.094 4.718 4.527 -0.016 -0.295 0.378 92 F C 0.280 176.055 175.800 -0.041 0.000 1.070 92 F CA 0.581 58.563 58.000 -0.030 0.000 1.172 92 F CB 0.129 39.121 39.000 -0.012 0.000 1.085 92 F HN 0.059 8.492 8.300 0.222 0.000 0.552 93 D N 2.915 123.013 120.400 -0.504 0.000 2.907 93 D HA -0.393 3.989 4.640 -0.430 0.000 0.226 93 D C -1.252 174.881 176.300 -0.278 0.000 1.141 93 D CA 1.857 55.579 54.000 -0.462 0.000 0.779 93 D CB -1.391 39.077 40.800 -0.553 0.000 1.095 93 D HN 0.105 8.388 8.370 -0.424 -0.167 0.430 94 Q N -0.237 119.436 119.800 -0.212 0.000 2.360 94 Q HA 0.259 4.479 4.340 -0.201 0.000 0.254 94 Q C -1.799 174.076 176.000 -0.208 0.000 0.975 94 Q CA -0.622 55.055 55.803 -0.210 0.000 0.912 94 Q CB 1.029 29.623 28.738 -0.239 0.000 1.212 94 Q HN -0.560 7.577 8.270 -0.179 0.026 0.452 95 V N 9.451 129.238 119.914 -0.210 0.000 2.482 95 V HA 0.467 4.767 4.120 -0.115 -0.249 0.295 95 V C -1.423 174.600 176.094 -0.118 0.000 1.026 95 V CA -1.355 60.842 62.300 -0.171 0.000 0.856 95 V CB 2.158 33.800 31.823 -0.301 0.000 1.001 95 V HN 0.347 8.409 8.190 -0.213 0.000 0.424 96 D N 6.981 127.342 120.400 -0.064 0.000 2.192 96 D HA 0.221 4.845 4.640 -0.027 0.000 0.246 96 D C -0.193 176.138 176.300 0.052 0.000 1.042 96 D CA -0.792 53.200 54.000 -0.013 0.000 0.847 96 D CB 3.142 43.936 40.800 -0.009 0.000 1.186 96 D HN 0.175 8.511 8.370 -0.056 0.000 0.461 97 D N 5.092 125.545 120.400 0.088 0.000 2.347 97 D HA -0.049 4.640 4.640 0.081 0.000 0.213 97 D C -0.023 176.355 176.300 0.131 0.000 0.985 97 D CA 0.720 54.786 54.000 0.111 0.000 0.879 97 D CB 0.209 41.080 40.800 0.118 0.000 0.919 97 D HN 0.470 8.888 8.370 0.080 0.000 0.526 98 H N -2.586 116.497 119.070 0.022 0.000 2.586 98 H HA 0.075 4.648 4.556 0.029 0.000 0.273 98 H C -0.363 174.988 175.328 0.039 0.000 0.997 98 H CA -0.218 55.847 56.048 0.028 0.000 1.177 98 H CB 1.030 30.806 29.762 0.023 0.000 1.471 98 H HN -0.376 8.262 8.280 0.248 -0.209 0.538 99 L N 1.420 122.724 121.223 0.133 0.000 2.385 99 L HA -0.172 4.241 4.340 0.121 0.000 0.281 99 L C -0.164 176.751 176.870 0.075 0.000 1.106 99 L CA 0.129 55.035 54.840 0.110 0.000 0.856 99 L CB -0.006 42.121 42.059 0.112 0.000 1.186 99 L HN -0.921 7.364 8.230 0.127 0.022 0.453 100 Q N 3.182 123.016 119.800 0.055 0.000 2.244 100 Q HA 0.072 4.423 4.340 0.019 0.000 0.239 100 Q C 0.245 176.244 176.000 -0.001 0.000 0.890 100 Q CA -1.267 54.547 55.803 0.019 0.000 0.964 100 Q CB -0.756 27.983 28.738 0.002 0.000 1.076 100 Q HN 0.156 8.466 8.270 0.066 0.000 0.447 101 T N 0.834 115.408 114.554 0.033 0.000 2.888 101 T HA 0.050 4.411 4.350 0.019 0.000 0.301 101 T C -0.922 173.757 174.700 -0.035 0.000 1.001 101 T CA -2.150 59.967 62.100 0.028 0.000 1.147 101 T CB -0.119 68.803 68.868 0.089 0.000 0.931 101 T HN -0.315 7.844 8.240 0.064 0.119 0.541 102 P HA -0.012 4.109 4.420 -0.499 0.000 0.268 102 P C -1.275 175.989 177.300 -0.059 0.000 1.204 102 P CA -0.417 62.547 63.100 -0.226 0.000 0.768 102 P CB 0.362 31.973 31.700 -0.147 0.000 0.842 103 Y N -1.964 118.396 120.300 0.100 0.000 2.310 103 Y HA 0.338 5.108 4.550 0.159 -0.125 0.326 103 Y C -0.457 175.533 175.900 0.150 0.000 1.151 103 Y CA -2.878 55.298 58.100 0.128 0.000 1.195 103 Y CB 1.047 39.539 38.460 0.053 0.000 1.210 103 Y HN 0.123 7.658 8.280 -1.241 0.000 0.483 104 H N 2.075 121.244 119.070 0.166 0.000 2.615 104 H HA 0.102 4.716 4.556 0.097 0.000 0.346 104 H C -0.268 175.113 175.328 0.089 0.000 1.200 104 H CA -1.323 54.782 56.048 0.095 0.000 1.264 104 H CB 2.860 32.638 29.762 0.027 0.000 1.699 104 H HN 0.458 8.988 8.280 0.416 0.000 0.567 105 E N 0.467 120.769 120.200 0.170 0.000 2.006 105 E HA -0.222 4.175 4.350 0.079 0.000 0.192 105 E C -0.258 176.402 176.600 0.099 0.000 0.993 105 E CA 2.578 59.039 56.400 0.101 0.000 0.808 105 E CB 0.331 30.072 29.700 0.068 0.000 0.764 105 E HN 0.367 8.817 8.360 0.150 0.000 0.449 106 T N -7.435 107.192 114.554 0.123 0.000 2.905 106 T HA 0.066 4.475 4.350 0.097 0.000 0.283 106 T C 0.508 175.263 174.700 0.092 0.000 1.031 106 T CA -2.065 60.111 62.100 0.127 0.000 1.002 106 T CB 2.312 71.302 68.868 0.203 0.000 1.200 106 T HN -0.872 7.453 8.240 0.142 0.000 0.560 107 V N 0.103 120.044 119.914 0.045 0.000 2.667 107 V HA -0.198 3.845 4.120 -0.129 0.000 0.252 107 V C 0.856 176.845 176.094 -0.176 0.000 1.065 107 V CA 1.921 64.152 62.300 -0.116 0.000 1.083 107 V CB -0.038 31.668 31.823 -0.196 0.000 0.692 107 V HN 0.162 8.406 8.190 0.090 0.000 0.468 108 Y N -0.703 119.586 120.300 -0.018 0.000 2.109 108 Y HA -0.261 4.344 4.550 0.092 0.000 0.285 108 Y C 2.478 178.380 175.900 0.003 0.000 1.131 108 Y CA 3.565 61.684 58.100 0.031 0.000 1.121 108 Y CB -0.247 38.239 38.460 0.042 0.000 0.987 108 Y HN -0.193 8.236 8.280 0.297 0.030 0.495 109 S N -2.202 113.615 115.700 0.194 0.000 2.595 109 S HA -0.213 4.335 4.470 0.131 0.000 0.235 109 S C 1.718 176.399 174.600 0.135 0.000 0.974 109 S CA 2.887 61.182 58.200 0.158 0.000 0.942 109 S CB -0.476 62.827 63.200 0.172 0.000 0.766 109 S HN -0.589 7.863 8.310 0.237 0.000 0.536 110 L N 2.957 124.144 121.223 -0.059 0.000 2.276 110 L HA 0.082 3.979 4.340 -0.738 0.000 0.194 110 L C 1.753 178.386 176.870 -0.395 0.000 1.099 110 L CA 2.378 56.989 54.840 -0.383 0.000 0.800 110 L CB 0.212 42.063 42.059 -0.346 0.000 0.994 110 L HN -0.773 7.233 8.230 -0.036 0.202 0.475 111 L N -0.476 120.497 121.223 -0.416 0.000 2.275 111 L HA -0.286 3.744 4.340 -0.517 0.000 0.215 111 L C 1.422 178.059 176.870 -0.388 0.000 1.119 111 L CA 2.296 56.798 54.840 -0.564 0.000 0.790 111 L CB -0.200 41.297 42.059 -0.936 0.000 0.919 111 L HN 0.423 8.312 8.230 -0.383 0.111 0.443 112 D N -2.514 117.805 120.400 -0.134 0.000 2.219 112 D HA -0.224 4.668 4.640 0.419 0.000 0.205 112 D C 1.115 177.433 176.300 0.031 0.000 0.970 112 D CA 2.927 57.012 54.000 0.142 0.000 0.851 112 D CB 0.328 41.218 40.800 0.151 0.000 0.943 112 D HN -0.363 7.871 8.370 -0.146 0.048 0.488 113 T N -0.735 113.778 114.554 -0.069 0.000 3.037 113 T HA -0.050 4.290 4.350 -0.016 0.000 0.251 113 T C 0.838 175.454 174.700 -0.140 0.000 1.079 113 T CA 2.145 64.202 62.100 -0.071 0.000 1.067 113 T CB 0.298 69.137 68.868 -0.049 0.000 0.948 113 T HN -0.563 7.444 8.240 -0.133 0.153 0.496 114 L N -1.251 119.814 121.223 -0.263 0.000 2.270 114 L HA -0.055 4.034 4.340 -0.418 0.000 0.210 114 L C -0.943 175.857 176.870 -0.117 0.000 1.104 114 L CA 1.592 56.186 54.840 -0.410 0.000 0.804 114 L CB 0.956 42.516 42.059 -0.831 0.000 0.937 114 L HN -0.588 7.292 8.230 -0.280 0.182 0.450 115 S N -4.011 111.659 115.700 -0.049 0.000 2.720 115 S HA 0.411 4.930 4.470 0.082 0.000 0.278 115 S C -2.488 172.168 174.600 0.092 0.000 1.172 115 S CA -2.983 55.252 58.200 0.058 0.000 1.019 115 S CB 1.443 64.689 63.200 0.078 0.000 1.049 115 S HN -0.322 7.934 8.310 -0.089 0.000 0.483 116 P HA -0.034 4.432 4.420 0.078 0.000 0.220 116 P C 0.086 177.437 177.300 0.085 0.000 1.148 116 P CA 1.552 64.697 63.100 0.076 0.000 0.803 116 P CB 0.540 32.273 31.700 0.056 0.000 0.782 117 A N -2.733 120.139 122.820 0.087 0.000 1.969 117 A HA -0.213 4.143 4.320 0.061 0.000 0.218 117 A C 1.511 179.149 177.584 0.090 0.000 1.169 117 A CA 2.646 54.729 52.037 0.077 0.000 0.635 117 A CB -0.919 18.120 19.000 0.066 0.000 0.810 117 A HN -0.301 7.866 8.150 0.086 0.034 0.445 118 Y N -0.564 119.725 120.300 -0.018 0.000 2.224 118 Y HA -0.405 4.091 4.550 -0.091 0.000 0.289 118 Y C 1.649 177.571 175.900 0.036 0.000 1.146 118 Y CA 3.416 61.489 58.100 -0.045 0.000 1.182 118 Y CB -0.035 38.373 38.460 -0.087 0.000 0.983 118 Y HN -0.695 7.591 8.280 0.211 0.120 0.524 119 R N -2.084 118.430 120.500 0.024 0.000 2.075 119 R HA -0.367 3.912 4.340 -0.102 0.000 0.232 119 R C 2.330 178.663 176.300 0.056 0.000 1.126 119 R CA 3.389 59.488 56.100 -0.002 0.000 0.963 119 R CB -0.363 29.972 30.300 0.059 0.000 0.858 119 R HN -0.625 7.618 8.270 0.139 0.111 0.435 120 E N 0.141 120.372 120.200 0.051 0.000 2.106 120 E HA -0.267 4.123 4.350 0.067 0.000 0.192 120 E C 2.088 178.722 176.600 0.056 0.000 0.984 120 E CA 2.686 59.120 56.400 0.057 0.000 0.806 120 E CB -0.109 29.621 29.700 0.049 0.000 0.750 120 E HN -0.433 7.879 8.360 0.052 0.080 0.458 121 A N -0.794 122.050 122.820 0.039 0.000 1.933 121 A HA -0.242 4.135 4.320 0.095 0.000 0.218 121 A C 1.822 179.478 177.584 0.119 0.000 1.175 121 A CA 2.972 55.054 52.037 0.075 0.000 0.628 121 A CB -0.873 18.139 19.000 0.021 0.000 0.814 121 A HN 0.222 8.382 8.150 0.015 0.000 0.444 122 F N -0.492 119.391 119.950 -0.111 0.000 2.134 122 F HA -0.406 4.130 4.527 0.014 0.000 0.299 122 F C 1.729 177.522 175.800 -0.012 0.000 1.097 122 F CA 2.902 60.858 58.000 -0.073 0.000 1.264 122 F CB 0.107 38.995 39.000 -0.188 0.000 1.001 122 F HN -0.185 8.057 8.300 0.035 0.078 0.479 123 G N -2.414 106.426 108.800 0.066 0.000 2.422 123 G HA2 -0.551 3.383 3.960 -0.043 0.000 0.218 123 G HA3 -0.551 3.438 3.960 0.047 0.000 0.218 123 G C 0.702 175.560 174.900 -0.070 0.000 1.146 123 G CA 2.068 47.162 45.100 -0.010 0.000 0.769 123 G HN 0.092 8.400 8.290 0.163 0.080 0.547 124 N N 1.858 120.540 118.700 -0.031 0.000 2.084 124 N HA -0.335 4.390 4.740 -0.025 0.000 0.190 124 N C 1.913 177.377 175.510 -0.076 0.000 1.030 124 N CA 3.216 56.250 53.050 -0.028 0.000 0.849 124 N CB -0.035 38.464 38.487 0.020 0.000 1.012 124 N HN -0.321 7.962 8.380 0.009 0.102 0.423 125 A N -1.235 121.517 122.820 -0.112 0.000 2.015 125 A HA -0.175 4.237 4.320 -0.128 -0.169 0.219 125 A C 2.013 179.451 177.584 -0.242 0.000 1.163 125 A CA 2.442 54.377 52.037 -0.170 0.000 0.646 125 A CB -0.480 18.414 19.000 -0.177 0.000 0.806 125 A HN -0.379 7.724 8.150 -0.079 0.000 0.448 126 L N -1.122 119.905 121.223 -0.328 0.000 2.068 126 L HA -0.206 3.931 4.340 -0.338 0.000 0.204 126 L C 1.710 178.485 176.870 -0.159 0.000 1.076 126 L CA 2.934 57.585 54.840 -0.316 0.000 0.753 126 L CB 0.152 41.983 42.059 -0.381 0.000 0.910 126 L HN -0.334 7.552 8.230 -0.336 0.142 0.439 127 L N -4.648 116.507 121.223 -0.114 0.000 2.362 127 L HA -0.264 4.041 4.340 -0.058 0.000 0.219 127 L C 1.838 178.671 176.870 -0.062 0.000 1.134 127 L CA 2.772 57.572 54.840 -0.067 0.000 0.807 127 L CB -1.388 40.645 42.059 -0.044 0.000 0.927 127 L HN 0.128 8.286 8.230 -0.120 0.000 0.447 128 Q N -0.337 119.417 119.800 -0.077 0.000 2.124 128 Q HA -0.377 3.932 4.340 -0.051 0.000 0.202 128 Q C 2.657 178.621 176.000 -0.061 0.000 0.977 128 Q CA 3.200 58.963 55.803 -0.066 0.000 0.850 128 Q CB -0.483 28.209 28.738 -0.077 0.000 0.901 128 Q HN -0.270 7.813 8.270 -0.097 0.129 0.429 129 R N -0.858 119.598 120.500 -0.073 0.000 2.090 129 R HA -0.226 4.083 4.340 -0.052 0.000 0.228 129 R C 2.282 178.555 176.300 -0.044 0.000 1.110 129 R CA 2.129 58.194 56.100 -0.059 0.000 0.973 129 R CB -0.821 29.438 30.300 -0.068 0.000 0.869 129 R HN -0.487 7.610 8.270 -0.094 0.117 0.440 130 L N 0.444 121.640 121.223 -0.044 0.000 1.994 130 L HA -0.310 4.014 4.340 -0.027 0.000 0.208 130 L C 1.945 178.799 176.870 -0.025 0.000 1.071 130 L CA 3.518 58.340 54.840 -0.031 0.000 0.745 130 L CB -0.235 41.807 42.059 -0.029 0.000 0.892 130 L HN -0.659 7.423 8.230 -0.055 0.115 0.431 131 E N -1.783 118.401 120.200 -0.027 0.000 2.274 131 E HA -0.271 4.068 4.350 -0.018 0.000 0.194 131 E C 2.284 178.871 176.600 -0.022 0.000 0.996 131 E CA 2.349 58.736 56.400 -0.022 0.000 0.840 131 E CB -0.752 28.935 29.700 -0.022 0.000 0.772 131 E HN -0.107 8.234 8.360 -0.032 0.000 0.491 132 A N 0.277 123.081 122.820 -0.026 0.000 1.902 132 A HA -0.224 4.082 4.320 -0.023 0.000 0.217 132 A C 1.637 179.210 177.584 -0.020 0.000 1.181 132 A CA 3.259 55.282 52.037 -0.025 0.000 0.623 132 A CB -0.494 18.488 19.000 -0.030 0.000 0.818 132 A HN -0.289 7.733 8.150 -0.031 0.109 0.443 133 L N -3.685 117.526 121.223 -0.020 0.000 2.341 133 L HA -0.057 4.456 4.340 -0.014 -0.182 0.214 133 L C 2.123 178.986 176.870 -0.013 0.000 1.115 133 L CA 1.320 56.150 54.840 -0.015 0.000 0.820 133 L CB -0.339 41.711 42.059 -0.015 0.000 0.944 133 L HN -0.392 7.737 8.230 -0.022 0.088 0.452 134 K N -0.235 120.157 120.400 -0.013 0.000 2.062 134 K HA -0.290 4.024 4.320 -0.009 0.000 0.205 134 K C 2.433 179.027 176.600 -0.010 0.000 1.051 134 K CA 3.027 59.308 56.287 -0.011 0.000 0.941 134 K CB -0.058 32.435 32.500 -0.011 0.000 0.719 134 K HN -0.433 7.673 8.250 -0.016 0.134 0.440 135 R N -2.316 118.177 120.500 -0.011 0.000 2.055 135 R HA -0.123 4.212 4.340 -0.009 0.000 0.226 135 R C 0.915 177.209 176.300 -0.010 0.000 1.135 135 R CA 1.481 57.575 56.100 -0.010 0.000 0.959 135 R CB 0.675 30.968 30.300 -0.011 0.000 0.854 135 R HN -0.348 7.914 8.270 -0.013 0.000 0.431 136 D N -1.415 118.979 120.400 -0.011 0.000 2.329 136 D HA 0.182 4.816 4.640 -0.009 0.000 0.232 136 D C -0.688 175.607 176.300 -0.010 0.000 1.088 136 D CA 0.244 54.239 54.000 -0.010 0.000 0.835 136 D CB 1.020 41.813 40.800 -0.011 0.000 1.078 136 D HN -0.416 7.947 8.370 -0.012 0.000 0.495 137 G N 3.212 112.007 108.800 -0.008 0.000 4.077 137 G HA2 -0.212 3.743 3.960 -0.007 0.000 0.199 137 G HA3 -0.212 3.867 3.960 -0.008 -0.124 0.199 137 G C -0.253 174.644 174.900 -0.006 0.000 1.302 137 G CA 1.050 46.146 45.100 -0.007 0.000 0.918 137 G HN 0.260 8.546 8.290 -0.007 0.000 0.369 138 Q N -0.279 119.517 119.800 -0.006 0.000 2.319 138 Q HA 0.170 4.507 4.340 -0.005 0.000 0.202 138 Q C 0.334 176.331 176.000 -0.005 0.000 0.896 138 Q CA 0.195 55.995 55.803 -0.005 0.000 0.942 138 Q CB 0.488 29.223 28.738 -0.005 0.000 1.083 138 Q HN 0.072 8.338 8.270 -0.007 0.000 0.510 139 S N 0.000 115.697 115.700 -0.005 0.000 2.498 139 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 139 S CA 0.000 58.197 58.200 -0.005 0.000 1.107 139 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 139 S HN 0.000 8.325 8.310 -0.006 -0.018 0.517