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 2kmn_1_A DATA FIRST_RESID 1 DATA SEQUENCE SVLQVLHIPD ERLRKVAKPV EEVNAEIQRI VDDMFETMYA EEGIGLAATQ DATA SEQUENCE VDIHQRIIVI DVSENRDERL VLINPELLEK SGETGIEEGC LSIPEQRALV DATA SEQUENCE PRAEKVKIRA LDRDGKPFEL EADGLLAICI QHEMDHLVGK LFMDYLS 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 S HA 0.000 4.441 4.470 -0.047 0.000 0.327 1 S C 0.000 174.550 174.600 -0.083 0.000 1.055 1 S CA 0.000 58.164 58.200 -0.060 0.000 1.107 1 S CB 0.000 63.147 63.200 -0.088 0.000 0.593 2 V N -1.378 118.509 119.914 -0.045 0.000 2.530 2 V HA 0.290 4.373 4.120 -0.062 0.000 0.282 2 V C 0.061 176.129 176.094 -0.043 0.000 1.048 2 V CA -0.852 61.424 62.300 -0.040 0.000 0.997 2 V CB 0.679 32.501 31.823 -0.002 0.000 0.987 2 V HN -0.641 7.535 8.190 -0.024 0.000 0.477 3 L N 2.358 123.548 121.223 -0.055 0.000 2.867 3 L HA 0.314 4.627 4.340 -0.045 0.000 0.158 3 L C -0.241 176.609 176.870 -0.035 0.000 1.387 3 L CA -0.898 53.913 54.840 -0.048 0.000 1.696 3 L CB 0.203 42.227 42.059 -0.058 0.000 2.480 3 L HN 0.279 8.469 8.230 -0.067 0.000 0.522 4 Q N -0.107 119.670 119.800 -0.039 0.000 2.421 4 Q HA 0.038 4.356 4.340 -0.038 0.000 0.242 4 Q C -1.302 174.652 176.000 -0.076 0.000 1.024 4 Q CA -0.783 54.993 55.803 -0.046 0.000 0.891 4 Q CB 0.238 28.953 28.738 -0.039 0.000 1.222 4 Q HN 0.125 8.372 8.270 -0.039 0.000 0.483 5 V N 5.902 125.754 119.914 -0.103 0.000 2.461 5 V HA -0.098 4.082 4.120 -0.119 -0.132 0.275 5 V C -0.175 175.665 176.094 -0.423 0.000 1.047 5 V CA -0.860 61.337 62.300 -0.171 0.000 0.955 5 V CB 0.429 32.206 31.823 -0.078 0.000 0.988 5 V HN 0.106 8.255 8.190 -0.069 0.000 0.471 6 L N 7.240 128.274 121.223 -0.315 0.000 2.350 6 L HA 0.134 4.243 4.340 -0.385 0.000 0.275 6 L C -1.169 175.484 176.870 -0.360 0.000 1.099 6 L CA -0.646 53.997 54.840 -0.329 0.000 0.808 6 L CB 0.560 42.550 42.059 -0.115 0.000 1.149 6 L HN 0.752 8.768 8.230 -0.177 0.108 0.442 7 H N -0.289 118.801 119.070 0.034 0.000 2.572 7 H HA 0.219 4.807 4.556 0.056 0.002 0.359 7 H C -0.602 174.742 175.328 0.026 0.000 1.134 7 H CA -1.872 54.200 56.048 0.039 0.000 1.187 7 H CB 2.372 32.153 29.762 0.031 0.000 1.597 7 H HN -0.016 8.160 8.280 -0.173 0.000 0.524 8 I N 5.047 125.710 120.570 0.156 0.000 2.618 8 I HA -0.027 4.246 4.170 0.037 -0.080 0.284 8 I C -0.379 175.772 176.117 0.058 0.000 1.146 8 I CA -3.316 58.023 61.300 0.065 0.000 1.425 8 I CB -1.244 36.768 38.000 0.021 0.000 1.383 8 I HN -0.051 8.111 8.210 0.188 0.161 0.562 9 P HA 0.110 4.525 4.420 -0.008 0.000 0.279 9 P C -2.032 175.278 177.300 0.017 0.000 1.239 9 P CA -0.558 62.547 63.100 0.009 0.000 0.789 9 P CB 0.722 32.422 31.700 -0.001 0.000 0.933 10 D N 0.508 120.909 120.400 0.002 0.000 2.871 10 D HA -0.029 4.610 4.640 -0.003 0.000 0.209 10 D C 0.528 176.820 176.300 -0.014 0.000 1.292 10 D CA -0.454 53.545 54.000 -0.002 0.000 0.869 10 D CB 2.103 42.906 40.800 0.005 0.000 1.663 10 D HN -0.259 8.104 8.370 -0.012 0.000 0.557 11 E N 5.072 125.260 120.200 -0.020 0.000 2.058 11 E HA -0.257 4.077 4.350 -0.026 0.000 0.194 11 E C 0.962 177.550 176.600 -0.021 0.000 0.997 11 E CA 2.890 59.275 56.400 -0.025 0.000 0.801 11 E CB -0.301 29.381 29.700 -0.031 0.000 0.746 11 E HN 0.577 8.926 8.360 -0.019 0.000 0.450 12 R N -1.387 119.102 120.500 -0.018 0.000 2.159 12 R HA -0.193 4.147 4.340 -0.002 0.000 0.237 12 R C 2.239 178.554 176.300 0.024 0.000 1.131 12 R CA 2.174 58.274 56.100 0.000 0.000 0.982 12 R CB -0.277 30.024 30.300 0.001 0.000 0.868 12 R HN 0.138 8.445 8.270 -0.024 -0.051 0.453 13 L N -2.860 118.376 121.223 0.022 0.000 2.179 13 L HA -0.101 4.308 4.340 0.115 0.000 0.208 13 L C 1.237 178.098 176.870 -0.015 0.000 1.096 13 L CA 2.462 57.332 54.840 0.050 0.000 0.779 13 L CB -0.352 41.737 42.059 0.051 0.000 0.922 13 L HN -0.541 7.632 8.230 0.007 0.061 0.443 14 R N -4.827 115.652 120.500 -0.035 0.000 2.359 14 R HA 0.141 4.629 4.340 -0.085 -0.199 0.231 14 R C 0.065 176.348 176.300 -0.029 0.000 0.913 14 R CA -1.270 54.798 56.100 -0.055 0.000 1.075 14 R CB -0.681 29.585 30.300 -0.057 0.000 1.087 14 R HN -0.737 7.394 8.270 -0.024 0.124 0.515 15 K N 1.403 121.799 120.400 -0.007 0.000 2.118 15 K HA -0.036 4.280 4.320 -0.006 0.000 0.267 15 K C -1.963 174.647 176.600 0.017 0.000 0.991 15 K CA -0.670 55.620 56.287 0.005 0.000 0.916 15 K CB 1.384 33.893 32.500 0.014 0.000 1.041 15 K HN -0.828 7.275 8.250 0.002 0.148 0.455 16 V N 1.576 121.499 119.914 0.016 0.000 2.488 16 V HA -0.180 4.015 4.120 0.010 -0.068 0.277 16 V C -0.372 175.743 176.094 0.035 0.000 1.046 16 V CA -0.396 61.915 62.300 0.017 0.000 0.986 16 V CB 0.495 32.323 31.823 0.009 0.000 0.989 16 V HN 0.108 8.305 8.190 0.012 0.000 0.475 17 A N 7.984 130.819 122.820 0.027 0.000 2.304 17 A HA 0.038 4.384 4.320 0.044 0.000 0.301 17 A C -0.960 176.627 177.584 0.004 0.000 1.132 17 A CA -0.842 51.208 52.037 0.022 0.000 0.819 17 A CB 1.328 20.333 19.000 0.009 0.000 1.094 17 A HN -0.063 8.021 8.150 0.018 0.076 0.492 18 K N 1.446 121.841 120.400 -0.008 0.000 2.206 18 K HA 0.446 4.761 4.320 -0.009 0.000 0.264 18 K C -1.929 174.652 176.600 -0.033 0.000 0.967 18 K CA -4.175 52.102 56.287 -0.016 0.000 0.844 18 K CB 1.214 33.709 32.500 -0.009 0.000 1.099 18 K HN -0.044 8.195 8.250 -0.017 0.000 0.441 19 P HA 0.308 4.984 4.420 -0.042 -0.281 0.286 19 P C -0.902 176.376 177.300 -0.037 0.000 1.321 19 P CA -0.894 62.184 63.100 -0.036 0.000 0.790 19 P CB -0.145 31.535 31.700 -0.033 0.000 0.897 20 V N 5.054 124.942 119.914 -0.044 0.000 2.740 20 V HA -0.238 3.861 4.120 -0.036 0.000 0.303 20 V C 0.672 176.746 176.094 -0.034 0.000 1.054 20 V CA 0.783 63.059 62.300 -0.040 0.000 1.106 20 V CB 0.705 32.501 31.823 -0.045 0.000 0.957 20 V HN -0.008 8.367 8.190 -0.050 -0.215 0.486 21 E N 1.692 121.875 120.200 -0.027 0.000 2.265 21 E HA -0.212 4.124 4.350 -0.023 0.000 0.196 21 E C 0.138 176.725 176.600 -0.022 0.000 0.996 21 E CA 1.645 58.032 56.400 -0.022 0.000 0.832 21 E CB 0.289 29.979 29.700 -0.017 0.000 0.756 21 E HN 0.192 8.536 8.360 -0.026 0.000 0.491 22 E N -3.112 117.074 120.200 -0.024 0.000 2.363 22 E HA 0.065 4.403 4.350 -0.021 0.000 0.281 22 E C -2.155 174.432 176.600 -0.022 0.000 0.953 22 E CA -1.167 55.221 56.400 -0.021 0.000 0.778 22 E CB 2.242 31.933 29.700 -0.014 0.000 1.220 22 E HN -0.628 7.676 8.360 -0.026 0.041 0.431 23 V N 4.043 123.946 119.914 -0.019 0.000 2.397 23 V HA -0.068 4.039 4.120 -0.023 0.000 0.262 23 V C -0.149 175.938 176.094 -0.011 0.000 1.047 23 V CA -0.570 61.719 62.300 -0.017 0.000 1.003 23 V CB -1.218 30.597 31.823 -0.013 0.000 1.037 23 V HN 0.301 8.480 8.190 -0.018 0.000 0.480 24 N N 7.029 125.721 118.700 -0.014 0.000 2.508 24 N HA 0.040 4.776 4.740 -0.007 0.000 0.285 24 N C 0.870 176.376 175.510 -0.007 0.000 1.144 24 N CA -0.948 52.096 53.050 -0.011 0.000 0.978 24 N CB 2.238 40.716 38.487 -0.015 0.000 1.180 24 N HN -0.380 7.988 8.380 -0.020 0.000 0.484 25 A N 1.786 124.605 122.820 -0.003 0.000 2.084 25 A HA -0.279 4.290 4.320 0.005 -0.246 0.221 25 A C 1.647 179.229 177.584 -0.003 0.000 1.161 25 A CA 2.808 54.846 52.037 0.000 0.000 0.653 25 A CB -0.451 18.550 19.000 0.001 0.000 0.802 25 A HN 0.644 8.792 8.150 -0.003 0.000 0.457 26 E N -1.947 118.247 120.200 -0.009 0.000 2.076 26 E HA -0.236 4.106 4.350 -0.013 0.000 0.190 26 E C 1.862 178.450 176.600 -0.020 0.000 0.979 26 E CA 2.372 58.763 56.400 -0.015 0.000 0.807 26 E CB -0.761 28.929 29.700 -0.018 0.000 0.761 26 E HN 0.401 8.703 8.360 -0.010 0.051 0.454 27 I N 0.553 121.110 120.570 -0.021 0.000 2.315 27 I HA -0.360 3.789 4.170 -0.036 0.000 0.248 27 I C 1.987 178.099 176.117 -0.009 0.000 1.117 27 I CA 2.555 63.840 61.300 -0.025 0.000 1.404 27 I CB -0.427 37.556 38.000 -0.028 0.000 1.071 27 I HN -0.790 7.307 8.210 -0.020 0.101 0.419 28 Q N -0.953 118.848 119.800 0.003 0.000 2.079 28 Q HA -0.407 3.952 4.340 0.032 0.000 0.200 28 Q C 2.685 178.700 176.000 0.024 0.000 0.974 28 Q CA 3.546 59.362 55.803 0.023 0.000 0.840 28 Q CB -0.291 28.462 28.738 0.026 0.000 0.898 28 Q HN 0.445 8.511 8.270 -0.001 0.203 0.430 29 R N -0.860 119.642 120.500 0.003 0.000 2.096 29 R HA -0.316 4.019 4.340 -0.007 0.000 0.235 29 R C 2.551 178.831 176.300 -0.034 0.000 1.127 29 R CA 3.589 59.681 56.100 -0.013 0.000 0.968 29 R CB -0.281 30.008 30.300 -0.019 0.000 0.861 29 R HN -0.568 7.702 8.270 -0.001 0.000 0.440 30 I N -0.262 120.291 120.570 -0.028 0.000 2.163 30 I HA -0.429 3.712 4.170 -0.047 0.000 0.243 30 I C 1.705 177.803 176.117 -0.031 0.000 1.085 30 I CA 3.547 64.825 61.300 -0.036 0.000 1.347 30 I CB -0.474 37.505 38.000 -0.035 0.000 1.044 30 I HN -0.399 7.708 8.210 -0.021 0.091 0.408 31 V N -0.035 119.885 119.914 0.009 0.000 2.358 31 V HA -0.532 3.622 4.120 0.056 0.000 0.246 31 V C 1.945 178.092 176.094 0.088 0.000 1.047 31 V CA 3.841 66.181 62.300 0.067 0.000 1.035 31 V CB -0.851 31.036 31.823 0.108 0.000 0.658 31 V HN -0.457 7.741 8.190 0.014 0.000 0.452 32 D N 0.575 121.007 120.400 0.053 0.000 2.123 32 D HA -0.336 4.593 4.640 0.483 0.000 0.196 32 D C 2.439 178.225 176.300 -0.858 0.000 0.992 32 D CA 4.105 58.051 54.000 -0.090 0.000 0.833 32 D CB -0.444 40.386 40.800 0.049 0.000 0.954 32 D HN -0.081 8.324 8.370 0.058 0.000 0.455 33 D N -0.571 119.575 120.400 -0.424 0.000 2.194 33 D HA -0.029 4.306 4.640 -0.508 0.000 0.204 33 D C 2.118 178.225 176.300 -0.322 0.000 0.964 33 D CA 2.850 56.618 54.000 -0.387 0.000 0.846 33 D CB 0.082 40.765 40.800 -0.194 0.000 0.962 33 D HN -0.211 8.011 8.370 -0.225 0.014 0.490 34 M N 0.200 119.684 119.600 -0.193 0.000 2.117 34 M HA -0.432 4.018 4.480 -0.051 0.000 0.262 34 M C 1.729 178.049 176.300 0.034 0.000 1.065 34 M CA 4.408 59.677 55.300 -0.052 0.000 1.114 34 M CB -0.060 32.550 32.600 0.016 0.000 1.361 34 M HN -0.337 7.724 8.290 -0.161 0.133 0.408 35 F N -2.810 117.214 119.950 0.123 0.000 2.128 35 F HA -0.204 4.499 4.527 0.294 0.000 0.295 35 F C 1.374 177.361 175.800 0.312 0.000 1.100 35 F CA 2.003 60.167 58.000 0.273 0.000 1.260 35 F CB -1.660 37.504 39.000 0.273 0.000 1.009 35 F HN 0.023 8.308 8.300 -0.025 0.000 0.476 36 E N 0.480 120.355 120.200 -0.542 0.000 2.097 36 E HA -0.367 3.961 4.350 -0.036 0.000 0.196 36 E C 2.743 179.340 176.600 -0.004 0.000 1.000 36 E CA 3.296 59.530 56.400 -0.276 0.000 0.804 36 E CB -0.933 28.442 29.700 -0.541 0.000 0.740 36 E HN -0.413 6.963 8.360 -1.639 0.000 0.454 37 T N 2.092 116.626 114.554 -0.034 0.000 2.668 37 T HA -0.337 4.026 4.350 0.022 0.000 0.258 37 T C 1.450 176.213 174.700 0.104 0.000 1.051 37 T CA 4.884 67.000 62.100 0.027 0.000 1.155 37 T CB -0.041 68.823 68.868 -0.005 0.000 0.864 37 T HN 0.430 8.458 8.240 -0.136 0.131 0.413 38 M N 2.518 122.192 119.600 0.123 0.000 2.108 38 M HA -0.561 3.947 4.480 0.047 0.000 0.257 38 M C 1.385 177.734 176.300 0.082 0.000 1.071 38 M CA 4.038 59.389 55.300 0.085 0.000 1.093 38 M CB -0.234 32.408 32.600 0.071 0.000 1.345 38 M HN -0.130 8.217 8.290 0.094 0.000 0.403 39 Y N -2.540 117.814 120.300 0.089 0.000 2.220 39 Y HA -0.203 4.393 4.550 0.077 0.000 0.291 39 Y C 3.041 178.978 175.900 0.061 0.000 1.129 39 Y CA 3.178 61.331 58.100 0.088 0.000 1.161 39 Y CB -0.633 37.904 38.460 0.129 0.000 0.997 39 Y HN 0.567 9.059 8.280 0.542 0.113 0.522 40 A N -0.875 122.078 122.820 0.221 0.000 2.070 40 A HA -0.255 4.140 4.320 0.124 0.000 0.220 40 A C 1.369 179.007 177.584 0.090 0.000 1.159 40 A CA 2.631 54.743 52.037 0.126 0.000 0.656 40 A CB -0.790 18.262 19.000 0.087 0.000 0.800 40 A HN -0.392 7.816 8.150 0.244 0.089 0.453 41 E N -4.011 116.239 120.200 0.084 0.000 2.442 41 E HA -0.048 4.337 4.350 0.057 0.000 0.195 41 E C -0.766 175.859 176.600 0.042 0.000 1.030 41 E CA -0.378 56.058 56.400 0.059 0.000 0.869 41 E CB 0.424 30.157 29.700 0.055 0.000 0.857 41 E HN -0.289 7.966 8.360 0.100 0.165 0.505 42 E N -5.645 114.580 120.200 0.043 0.000 2.791 42 E HA -0.380 4.055 4.350 0.017 -0.074 0.271 42 E C -0.516 176.067 176.600 -0.030 0.000 1.044 42 E CA 1.047 57.455 56.400 0.013 0.000 0.814 42 E CB -2.879 26.837 29.700 0.026 0.000 1.400 42 E HN 0.079 8.321 8.360 0.073 0.162 0.423 43 G N -1.868 106.907 108.800 -0.042 0.000 2.415 43 G HA2 0.048 3.991 3.960 -0.028 0.000 0.269 43 G HA3 0.048 3.992 3.960 -0.027 0.000 0.269 43 G C -0.542 174.288 174.900 -0.117 0.000 1.209 43 G CA -0.959 44.111 45.100 -0.050 0.000 0.835 43 G HN 0.178 8.323 8.290 -0.023 0.131 0.534 44 I N -0.926 119.593 120.570 -0.085 0.000 3.444 44 I HA -0.057 4.346 4.170 -0.161 -0.330 0.287 44 I C -0.398 175.666 176.117 -0.088 0.000 1.302 44 I CA 0.672 61.909 61.300 -0.105 0.000 1.368 44 I CB -0.227 37.736 38.000 -0.062 0.000 1.048 44 I HN 0.219 8.398 8.210 -0.051 0.000 0.487 45 G N -3.232 105.531 108.800 -0.061 0.000 2.498 45 G HA2 0.074 4.099 3.960 -0.031 0.000 0.301 45 G HA3 0.074 4.041 3.960 0.011 0.000 0.301 45 G C -2.169 172.728 174.900 -0.005 0.000 1.577 45 G CA -0.225 44.863 45.100 -0.020 0.000 0.868 45 G HN -0.873 7.297 8.290 -0.057 0.086 0.599 46 L N 1.584 122.805 121.223 -0.004 0.000 2.386 46 L HA 0.555 5.008 4.340 -0.057 -0.148 0.271 46 L C -2.645 174.188 176.870 -0.061 0.000 0.993 46 L CA -1.703 53.117 54.840 -0.033 0.000 0.819 46 L CB 4.558 46.615 42.059 -0.003 0.000 1.294 46 L HN 0.307 8.546 8.230 0.015 0.000 0.414 47 A N 4.383 127.106 122.820 -0.161 0.000 2.292 47 A HA 0.537 4.809 4.320 -0.080 0.000 0.319 47 A C 0.188 177.705 177.584 -0.112 0.000 1.206 47 A CA -2.449 49.496 52.037 -0.152 0.000 0.835 47 A CB 1.840 20.689 19.000 -0.250 0.000 1.164 47 A HN 0.997 9.490 8.150 -0.254 -0.495 0.505 48 A N 4.695 127.483 122.820 -0.054 0.000 1.916 48 A HA -0.399 3.903 4.320 -0.031 0.000 0.224 48 A C 2.101 179.673 177.584 -0.020 0.000 1.366 48 A CA 3.643 55.660 52.037 -0.033 0.000 0.692 48 A CB -0.613 18.371 19.000 -0.027 0.000 0.841 48 A HN 0.860 8.985 8.150 -0.041 0.000 0.480 49 T N -3.279 111.277 114.554 0.004 0.000 2.778 49 T HA -0.450 4.023 4.350 0.050 -0.093 0.269 49 T C 2.449 177.165 174.700 0.027 0.000 1.050 49 T CA 2.979 65.106 62.100 0.044 0.000 1.137 49 T CB -0.844 68.085 68.868 0.102 0.000 0.860 49 T HN -0.006 8.237 8.240 0.005 0.000 0.468 50 Q N 0.940 120.725 119.800 -0.026 0.000 2.124 50 Q HA -0.199 4.157 4.340 0.026 0.000 0.202 50 Q C 1.666 177.636 176.000 -0.050 0.000 0.977 50 Q CA 2.864 58.639 55.803 -0.047 0.000 0.850 50 Q CB 0.302 28.939 28.738 -0.169 0.000 0.901 50 Q HN 0.446 8.535 8.270 -0.074 0.137 0.429 51 V N -8.760 111.125 119.914 -0.048 0.000 3.499 51 V HA 0.039 4.124 4.120 -0.059 0.000 0.308 51 V C -1.319 174.752 176.094 -0.037 0.000 1.319 51 V CA -1.452 60.820 62.300 -0.047 0.000 1.194 51 V CB -1.157 30.641 31.823 -0.042 0.000 1.072 51 V HN -0.586 7.465 8.190 -0.050 0.109 0.426 52 D N -3.464 116.922 120.400 -0.023 0.000 3.082 52 D HA -0.377 4.267 4.640 0.006 0.000 0.216 52 D C -1.730 174.600 176.300 0.050 0.000 1.114 52 D CA 1.561 55.562 54.000 0.002 0.000 0.886 52 D CB -0.739 40.051 40.800 -0.017 0.000 1.096 52 D HN -0.445 7.707 8.370 -0.023 0.204 0.431 53 I N -4.585 116.008 120.570 0.039 0.000 2.390 53 I HA 0.361 4.582 4.170 0.086 0.000 0.283 53 I C -0.888 175.248 176.117 0.032 0.000 1.016 53 I CA -1.626 59.692 61.300 0.030 0.000 1.151 53 I CB 1.184 39.160 38.000 -0.039 0.000 1.293 53 I HN -0.365 7.758 8.210 0.017 0.097 0.458 54 H N 7.196 126.256 119.070 -0.015 0.000 3.268 54 H HA 0.076 4.627 4.556 -0.009 0.000 0.213 54 H C -1.079 174.242 175.328 -0.012 0.000 1.858 54 H CA -1.498 54.543 56.048 -0.012 0.000 1.386 54 H CB -2.232 27.523 29.762 -0.012 0.000 1.734 54 H HN 0.683 9.226 8.280 0.437 0.000 0.612 55 Q N -0.075 119.657 119.800 -0.114 0.000 2.284 55 Q HA 0.268 4.731 4.340 -0.104 -0.185 0.269 55 Q C -0.945 175.021 176.000 -0.057 0.000 1.026 55 Q CA -0.937 54.795 55.803 -0.118 0.000 0.831 55 Q CB 4.418 33.055 28.738 -0.168 0.000 1.322 55 Q HN 0.243 8.389 8.270 -0.057 0.089 0.419 56 R N 4.524 125.000 120.500 -0.041 0.000 3.097 56 R HA -0.189 4.139 4.340 -0.019 0.000 0.212 56 R C -1.576 174.703 176.300 -0.035 0.000 1.651 56 R CA 1.326 57.409 56.100 -0.029 0.000 1.134 56 R CB -1.260 29.025 30.300 -0.025 0.000 1.241 56 R HN 0.087 8.270 8.270 -0.041 0.062 0.640 57 I N 1.525 122.075 120.570 -0.033 0.000 2.406 57 I HA 0.151 4.302 4.170 -0.031 0.000 0.290 57 I C -1.917 174.189 176.117 -0.017 0.000 0.999 57 I CA -1.196 60.087 61.300 -0.028 0.000 1.124 57 I CB 2.428 40.411 38.000 -0.028 0.000 1.289 57 I HN 0.325 8.479 8.210 -0.031 0.038 0.441 58 I N 3.307 123.872 120.570 -0.009 0.000 2.569 58 I HA 0.674 4.840 4.170 -0.007 0.000 0.296 58 I C -2.601 173.534 176.117 0.030 0.000 1.028 58 I CA -2.137 59.164 61.300 0.002 0.000 1.082 58 I CB 3.659 41.659 38.000 -0.000 0.000 1.264 58 I HN 0.529 8.730 8.210 -0.015 0.000 0.429 59 V N 3.583 123.524 119.914 0.046 0.000 2.588 59 V HA 0.383 4.560 4.120 0.095 0.000 0.304 59 V C -2.075 174.060 176.094 0.068 0.000 1.042 59 V CA -2.410 59.943 62.300 0.089 0.000 0.877 59 V CB 3.013 34.925 31.823 0.149 0.000 0.996 59 V HN 0.259 8.465 8.190 0.027 0.000 0.425 60 I N 7.040 127.652 120.570 0.070 0.000 2.648 60 I HA 0.265 4.448 4.170 0.022 0.000 0.304 60 I C -2.063 174.058 176.117 0.008 0.000 1.009 60 I CA -1.012 60.310 61.300 0.037 0.000 1.114 60 I CB 2.582 40.609 38.000 0.044 0.000 1.293 60 I HN 1.044 9.180 8.210 0.087 0.127 0.449 61 D N 1.898 122.266 120.400 -0.053 0.000 2.822 61 D HA 0.113 4.696 4.640 -0.095 0.000 0.327 61 D C -1.805 174.441 176.300 -0.089 0.000 1.577 61 D CA -0.781 53.136 54.000 -0.140 0.000 0.785 61 D CB 2.252 42.826 40.800 -0.376 0.000 1.199 61 D HN 0.556 8.854 8.370 -0.039 0.049 0.443 62 V N 1.485 121.379 119.914 -0.034 0.000 2.372 62 V HA -0.038 4.063 4.120 -0.032 0.000 0.261 62 V C -0.290 175.799 176.094 -0.009 0.000 1.055 62 V CA -0.351 61.936 62.300 -0.021 0.000 0.930 62 V CB 0.457 32.277 31.823 -0.005 0.000 1.031 62 V HN -0.337 7.844 8.190 -0.015 0.000 0.479 63 S N 7.330 123.023 115.700 -0.012 0.000 3.772 63 S HA -0.271 4.202 4.470 0.005 0.000 0.191 63 S C 0.137 174.737 174.600 0.001 0.000 1.060 63 S CA 1.195 59.394 58.200 -0.001 0.000 1.051 63 S CB -1.143 62.057 63.200 -0.001 0.000 1.578 63 S HN 0.627 8.924 8.310 -0.021 0.000 0.481 64 E N 2.069 122.271 120.200 0.003 0.000 2.512 64 E HA -0.119 4.232 4.350 0.002 0.000 0.195 64 E C -0.425 176.176 176.600 0.002 0.000 1.083 64 E CA 0.569 56.971 56.400 0.003 0.000 0.873 64 E CB 0.436 30.140 29.700 0.007 0.000 0.897 64 E HN 0.618 8.927 8.360 0.006 0.054 0.514 65 N N -3.418 115.283 118.700 0.002 0.000 3.710 65 N HA 0.020 4.760 4.740 -0.001 0.000 0.336 65 N C -0.548 174.964 175.510 0.003 0.000 1.321 65 N CA -0.530 52.520 53.050 0.001 0.000 0.636 65 N CB 0.491 38.977 38.487 -0.002 0.000 3.379 65 N HN -0.688 7.569 8.380 0.004 0.125 0.492 66 R N -0.948 119.554 120.500 0.003 0.000 2.052 66 R HA -0.014 4.329 4.340 0.005 0.000 0.226 66 R C -0.498 175.809 176.300 0.012 0.000 1.145 66 R CA 1.255 57.358 56.100 0.005 0.000 0.952 66 R CB -0.068 30.233 30.300 0.002 0.000 0.847 66 R HN 0.129 8.399 8.270 -0.000 0.000 0.431 67 D N -0.102 120.306 120.400 0.014 0.000 2.362 67 D HA 0.131 4.792 4.640 0.035 0.000 0.247 67 D C -1.126 175.197 176.300 0.039 0.000 1.050 67 D CA -0.371 53.646 54.000 0.027 0.000 0.839 67 D CB 1.486 42.298 40.800 0.019 0.000 1.283 67 D HN -0.301 8.073 8.370 0.008 0.000 0.477 68 E N 2.201 122.440 120.200 0.066 0.000 2.290 68 E HA -0.004 4.372 4.350 0.043 0.000 0.277 68 E C -0.313 176.373 176.600 0.143 0.000 1.035 68 E CA 0.647 57.092 56.400 0.075 0.000 0.873 68 E CB 0.638 30.360 29.700 0.038 0.000 1.029 68 E HN 0.353 8.760 8.360 0.078 0.000 0.419 69 R N 3.972 124.533 120.500 0.102 0.000 2.719 69 R HA 0.155 4.614 4.340 0.199 0.000 0.175 69 R C -1.859 174.473 176.300 0.054 0.000 1.355 69 R CA 0.162 56.319 56.100 0.096 0.000 1.082 69 R CB 0.367 30.673 30.300 0.010 0.000 1.468 69 R HN 0.326 8.634 8.270 0.064 0.000 0.682 70 L N 1.278 122.546 121.223 0.075 0.000 2.295 70 L HA 0.265 4.652 4.340 0.078 0.000 0.285 70 L C -2.190 174.736 176.870 0.094 0.000 1.035 70 L CA -0.622 54.265 54.840 0.078 0.000 0.806 70 L CB 2.604 44.705 42.059 0.070 0.000 1.214 70 L HN 0.117 8.397 8.230 0.084 0.000 0.426 71 V N 3.344 123.320 119.914 0.104 0.000 2.686 71 V HA 0.345 4.525 4.120 0.100 0.000 0.306 71 V C -2.554 173.588 176.094 0.079 0.000 1.065 71 V CA -1.846 60.514 62.300 0.099 0.000 0.894 71 V CB 3.027 34.908 31.823 0.098 0.000 1.004 71 V HN 0.347 8.610 8.190 0.123 0.000 0.424 72 L N 7.786 129.027 121.223 0.031 0.000 2.445 72 L HA 0.838 5.332 4.340 -0.112 -0.221 0.262 72 L C -1.610 175.226 176.870 -0.056 0.000 0.974 72 L CA -1.822 52.988 54.840 -0.050 0.000 0.822 72 L CB 3.879 45.908 42.059 -0.051 0.000 1.339 72 L HN 0.802 9.057 8.230 0.042 0.000 0.409 73 I N 1.096 121.605 120.570 -0.102 0.000 2.465 73 I HA 0.173 4.314 4.170 -0.049 0.000 0.291 73 I C -0.462 175.603 176.117 -0.088 0.000 1.014 73 I CA -1.799 59.456 61.300 -0.075 0.000 1.093 73 I CB 1.845 39.807 38.000 -0.063 0.000 1.267 73 I HN 0.925 9.022 8.210 -0.169 0.012 0.431 74 N N 1.171 119.833 118.700 -0.063 0.000 2.721 74 N HA -0.292 4.601 4.740 -0.047 -0.180 0.249 74 N C -2.312 173.160 175.510 -0.063 0.000 1.072 74 N CA 0.598 53.614 53.050 -0.058 0.000 0.710 74 N CB -2.317 36.135 38.487 -0.058 0.000 0.993 74 N HN 0.177 8.525 8.380 -0.052 0.000 0.547 75 P HA 0.251 4.830 4.420 -0.082 -0.209 0.267 75 P C -0.919 176.360 177.300 -0.035 0.000 1.200 75 P CA 0.670 63.736 63.100 -0.058 0.000 0.772 75 P CB 0.928 32.604 31.700 -0.041 0.000 0.855 76 E N 0.446 120.628 120.200 -0.029 0.000 2.314 76 E HA 0.234 4.576 4.350 -0.013 0.000 0.272 76 E C -1.907 174.689 176.600 -0.005 0.000 0.884 76 E CA -1.870 54.520 56.400 -0.016 0.000 0.753 76 E CB 3.120 32.809 29.700 -0.018 0.000 1.213 76 E HN 0.656 8.882 8.360 -0.036 0.112 0.432 77 L N 2.741 123.965 121.223 0.000 0.000 2.349 77 L HA -0.126 4.221 4.340 0.011 0.000 0.275 77 L C -1.320 175.554 176.870 0.007 0.000 1.115 77 L CA 1.101 55.945 54.840 0.007 0.000 0.820 77 L CB 0.602 42.666 42.059 0.009 0.000 1.135 77 L HN 0.456 8.685 8.230 -0.001 0.000 0.445 78 L N 4.256 125.486 121.223 0.012 0.000 2.547 78 L HA 0.221 4.566 4.340 0.008 0.000 0.218 78 L C -0.053 176.824 176.870 0.012 0.000 1.048 78 L CA 0.549 55.396 54.840 0.012 0.000 0.859 78 L CB 1.050 43.118 42.059 0.016 0.000 1.128 78 L HN 0.795 9.034 8.230 0.015 0.000 0.483 79 E N -2.166 118.043 120.200 0.014 0.000 2.380 79 E HA 0.205 4.560 4.350 0.010 0.000 0.281 79 E C -2.284 174.325 176.600 0.014 0.000 0.999 79 E CA -0.433 55.974 56.400 0.012 0.000 0.800 79 E CB 3.512 33.219 29.700 0.013 0.000 1.228 79 E HN -0.493 7.877 8.360 0.017 0.000 0.436 80 K N 1.684 122.091 120.400 0.011 0.000 2.469 80 K HA 0.911 5.446 4.320 0.015 -0.206 0.254 80 K C -1.562 175.043 176.600 0.009 0.000 0.939 80 K CA -1.754 54.540 56.287 0.012 0.000 0.812 80 K CB 3.558 36.064 32.500 0.011 0.000 1.301 80 K HN 0.099 8.354 8.250 0.009 0.000 0.433 81 S N -0.125 115.581 115.700 0.010 0.000 2.537 81 S HA 0.148 4.622 4.470 0.007 0.000 0.271 81 S C -1.524 173.081 174.600 0.009 0.000 1.148 81 S CA -0.694 57.511 58.200 0.008 0.000 0.868 81 S CB 2.993 66.198 63.200 0.008 0.000 1.115 81 S HN 0.795 9.112 8.310 0.012 0.000 0.461 82 G N -0.365 108.440 108.800 0.008 0.000 2.728 82 G HA2 -0.343 3.621 3.960 0.008 0.000 0.686 82 G HA3 -0.343 3.622 3.960 0.008 0.000 0.686 82 G C -1.691 173.215 174.900 0.009 0.000 1.337 82 G CA -0.349 44.755 45.100 0.008 0.000 0.861 82 G HN 0.005 8.299 8.290 0.007 0.000 0.597 83 E N 2.312 122.519 120.200 0.011 0.000 2.145 83 E HA 0.476 4.951 4.350 0.014 -0.117 0.262 83 E C -0.753 175.856 176.600 0.014 0.000 0.883 83 E CA -0.816 55.592 56.400 0.014 0.000 0.748 83 E CB 1.956 31.666 29.700 0.017 0.000 1.140 83 E HN 0.133 8.498 8.360 0.010 0.000 0.417 84 T N 2.662 117.225 114.554 0.014 0.000 2.950 84 T HA 0.362 4.716 4.350 0.007 0.000 0.288 84 T C -1.016 173.690 174.700 0.011 0.000 1.035 84 T CA -1.910 60.195 62.100 0.009 0.000 1.028 84 T CB 2.676 71.546 68.868 0.003 0.000 1.109 84 T HN 0.947 9.092 8.240 0.016 0.104 0.514 85 G N 0.521 109.320 108.800 -0.001 0.000 2.668 85 G HA2 0.419 4.640 3.960 -0.008 0.000 0.284 85 G HA3 0.419 4.380 3.960 0.001 0.000 0.284 85 G C -2.050 172.830 174.900 -0.034 0.000 1.456 85 G CA 0.153 45.247 45.100 -0.010 0.000 1.214 85 G HN -0.096 8.191 8.290 -0.006 0.000 0.568 86 I N 2.441 122.974 120.570 -0.063 0.000 2.692 86 I HA 0.167 4.299 4.170 -0.064 0.000 0.293 86 I C -0.743 175.297 176.117 -0.129 0.000 1.200 86 I CA -1.973 59.279 61.300 -0.079 0.000 1.036 86 I CB 4.537 42.496 38.000 -0.069 0.000 1.258 86 I HN -0.365 7.800 8.210 -0.074 0.000 0.421 87 E N 5.144 125.272 120.200 -0.121 0.000 2.360 87 E HA -0.124 4.307 4.350 -0.209 -0.207 0.269 87 E C -0.991 175.499 176.600 -0.182 0.000 1.022 87 E CA 0.613 56.917 56.400 -0.160 0.000 0.887 87 E CB 0.543 30.177 29.700 -0.111 0.000 0.990 87 E HN 0.365 8.671 8.360 -0.090 0.000 0.426 88 E N 1.467 121.506 120.200 -0.269 0.000 2.423 88 E HA 0.217 4.471 4.350 -0.160 0.000 0.280 88 E C -1.645 174.804 176.600 -0.252 0.000 1.030 88 E CA -1.338 54.911 56.400 -0.251 0.000 0.812 88 E CB 4.470 33.985 29.700 -0.309 0.000 1.313 88 E HN 0.122 8.229 8.360 -0.345 0.046 0.456 89 G N -1.143 107.601 108.800 -0.093 0.000 2.537 89 G HA2 0.408 4.411 3.960 0.071 0.000 0.308 89 G HA3 0.408 4.402 3.960 0.056 0.000 0.308 89 G C -1.716 173.293 174.900 0.181 0.000 1.237 89 G CA -1.748 43.381 45.100 0.049 0.000 0.968 89 G HN 0.091 8.337 8.290 -0.072 0.000 0.481 90 C N 0.431 119.926 119.300 0.325 0.000 2.417 90 C HA 0.252 4.937 4.460 0.375 0.000 0.324 90 C C 1.009 176.158 174.990 0.265 0.000 1.240 90 C CA -0.739 58.519 59.018 0.400 0.000 1.632 90 C CB 2.129 30.252 27.740 0.638 0.000 2.241 90 C HN 0.431 8.856 8.230 0.325 0.000 0.499 91 L N 3.269 124.612 121.223 0.200 0.000 2.197 91 L HA -0.321 4.104 4.340 0.142 0.000 0.215 91 L C 1.790 178.808 176.870 0.247 0.000 1.095 91 L CA 2.760 57.697 54.840 0.161 0.000 0.764 91 L CB -0.882 41.227 42.059 0.083 0.000 0.897 91 L HN 0.601 8.937 8.230 0.177 0.000 0.436 92 S N -2.889 112.973 115.700 0.270 0.000 2.395 92 S HA -0.085 4.794 4.470 0.365 -0.190 0.225 92 S C 0.869 175.615 174.600 0.242 0.000 1.027 92 S CA 2.526 60.901 58.200 0.292 0.000 0.965 92 S CB 0.585 63.933 63.200 0.246 0.000 0.812 92 S HN 0.009 8.452 8.310 0.293 0.043 0.482 93 I N 2.764 123.452 120.570 0.197 0.000 2.612 93 I HA 0.158 4.387 4.170 0.099 0.000 0.295 93 I C -1.193 174.976 176.117 0.087 0.000 1.011 93 I CA -3.345 58.036 61.300 0.134 0.000 1.326 93 I CB -1.083 37.025 38.000 0.179 0.000 1.427 93 I HN -0.318 7.923 8.210 0.242 0.114 0.537 94 P HA -0.024 4.369 4.420 -0.045 0.000 0.249 94 P C -0.911 176.402 177.300 0.021 0.000 1.686 94 P CA -0.207 62.889 63.100 -0.007 0.000 0.873 94 P CB -1.888 29.797 31.700 -0.025 0.000 1.828 95 E N -2.507 117.722 120.200 0.050 0.000 3.413 95 E HA -0.424 3.960 4.350 0.057 0.000 0.300 95 E C -1.131 175.498 176.600 0.049 0.000 0.891 95 E CA 1.158 57.586 56.400 0.046 0.000 1.050 95 E CB -0.897 28.816 29.700 0.023 0.000 1.534 95 E HN 0.330 8.631 8.360 0.072 0.102 0.436 96 Q N -1.532 118.312 119.800 0.074 0.000 2.513 96 Q HA -0.072 4.296 4.340 0.046 0.000 0.227 96 Q C -0.423 175.629 176.000 0.087 0.000 1.257 96 Q CA -0.403 55.446 55.803 0.076 0.000 0.915 96 Q CB -0.696 28.098 28.738 0.093 0.000 1.507 96 Q HN 0.061 8.335 8.270 0.089 0.050 0.543 97 R N 4.329 124.840 120.500 0.018 0.000 2.340 97 R HA 0.364 4.894 4.340 -0.091 -0.245 0.300 97 R C -0.732 175.512 176.300 -0.094 0.000 1.069 97 R CA -0.253 55.810 56.100 -0.061 0.000 0.984 97 R CB 1.104 31.360 30.300 -0.073 0.000 1.003 97 R HN -0.148 8.129 8.270 0.011 0.000 0.459 98 A N 4.229 126.918 122.820 -0.219 0.000 2.454 98 A HA 0.302 4.559 4.320 -0.104 0.000 0.302 98 A C -2.085 175.333 177.584 -0.277 0.000 1.079 98 A CA -1.674 50.252 52.037 -0.184 0.000 0.731 98 A CB 3.447 22.405 19.000 -0.070 0.000 1.299 98 A HN 0.865 8.778 8.150 -0.395 0.000 0.413 99 L N 1.984 123.112 121.223 -0.158 0.000 2.369 99 L HA -0.033 4.373 4.340 -0.170 -0.168 0.279 99 L C -1.086 175.713 176.870 -0.118 0.000 1.108 99 L CA 0.274 55.031 54.840 -0.138 0.000 0.852 99 L CB 0.425 42.439 42.059 -0.074 0.000 1.169 99 L HN 0.154 8.322 8.230 -0.104 0.000 0.452 100 V N 6.063 125.885 119.914 -0.154 0.000 2.513 100 V HA 0.375 4.522 4.120 0.046 0.000 0.299 100 V C -2.224 173.882 176.094 0.021 0.000 1.035 100 V CA -3.064 59.209 62.300 -0.044 0.000 0.889 100 V CB 1.962 33.726 31.823 -0.098 0.000 0.988 100 V HN -0.043 8.023 8.190 -0.205 0.000 0.440 101 P HA 0.799 5.478 4.420 0.055 -0.226 0.287 101 P C -1.062 176.278 177.300 0.067 0.000 1.281 101 P CA -1.304 61.850 63.100 0.090 0.000 0.781 101 P CB 0.326 32.118 31.700 0.154 0.000 0.903 102 R N 0.734 121.259 120.500 0.041 0.000 2.781 102 R HA 0.353 4.714 4.340 0.035 0.000 0.269 102 R C -2.060 174.255 176.300 0.025 0.000 1.025 102 R CA -3.255 52.868 56.100 0.038 0.000 0.914 102 R CB 1.590 31.923 30.300 0.055 0.000 1.236 102 R HN 0.648 8.821 8.270 0.032 0.116 0.465 103 A N -1.294 121.539 122.820 0.023 0.000 2.425 103 A HA 0.289 4.892 4.320 0.013 -0.275 0.242 103 A C -0.216 177.378 177.584 0.017 0.000 1.077 103 A CA -0.443 51.604 52.037 0.017 0.000 0.781 103 A CB 0.966 19.975 19.000 0.016 0.000 1.020 103 A HN -0.035 8.327 8.150 0.027 -0.196 0.494 104 E N 0.452 120.660 120.200 0.013 0.000 2.072 104 E HA -0.167 4.188 4.350 0.010 0.000 0.190 104 E C 0.149 176.757 176.600 0.013 0.000 0.982 104 E CA 2.064 58.471 56.400 0.011 0.000 0.803 104 E CB 1.231 30.936 29.700 0.008 0.000 0.755 104 E HN 0.113 8.250 8.360 0.012 0.229 0.453 105 K N -3.857 116.551 120.400 0.014 0.000 2.464 105 K HA 0.332 4.740 4.320 0.018 -0.077 0.253 105 K C -2.168 174.443 176.600 0.019 0.000 0.933 105 K CA -0.950 55.347 56.287 0.016 0.000 0.801 105 K CB 3.921 36.429 32.500 0.013 0.000 1.271 105 K HN 0.085 8.239 8.250 0.013 0.104 0.430 106 V N -2.349 117.578 119.914 0.023 0.000 2.891 106 V HA 0.895 5.143 4.120 0.021 -0.115 0.304 106 V C -1.969 174.142 176.094 0.029 0.000 1.171 106 V CA -2.790 59.525 62.300 0.025 0.000 0.943 106 V CB 3.606 35.446 31.823 0.027 0.000 1.037 106 V HN 1.214 9.310 8.190 0.024 0.108 0.427 107 K N 5.398 125.814 120.400 0.028 0.000 2.235 107 K HA 0.557 5.079 4.320 0.041 -0.178 0.266 107 K C -1.013 175.607 176.600 0.034 0.000 0.980 107 K CA -2.232 54.075 56.287 0.034 0.000 0.849 107 K CB 1.020 33.538 32.500 0.032 0.000 1.098 107 K HN 0.549 8.708 8.250 0.024 0.105 0.445 108 I N -0.885 119.710 120.570 0.042 0.000 2.969 108 I HA 0.696 4.938 4.170 0.022 -0.058 0.307 108 I C -2.156 173.980 176.117 0.030 0.000 1.149 108 I CA -2.267 59.051 61.300 0.030 0.000 1.008 108 I CB 4.647 42.661 38.000 0.023 0.000 1.232 108 I HN 1.010 9.253 8.210 0.054 0.000 0.435 109 R N 0.910 121.411 120.500 0.001 0.000 2.407 109 R HA 0.529 4.982 4.340 -0.004 -0.116 0.303 109 R C -1.059 175.181 176.300 -0.100 0.000 0.981 109 R CA -1.253 54.829 56.100 -0.029 0.000 0.905 109 R CB 1.954 32.241 30.300 -0.021 0.000 1.099 109 R HN 0.632 8.901 8.270 -0.003 0.000 0.459 110 A N 1.843 124.526 122.820 -0.229 0.000 2.564 110 A HA 0.565 4.846 4.320 -0.214 -0.089 0.291 110 A C -3.115 174.102 177.584 -0.611 0.000 1.102 110 A CA -0.993 50.848 52.037 -0.325 0.000 0.660 110 A CB 4.134 22.978 19.000 -0.259 0.000 1.283 110 A HN 1.152 9.032 8.150 -0.272 0.107 0.430 111 L N -5.518 115.426 121.223 -0.464 0.000 2.333 111 L HA 0.785 4.840 4.340 -0.730 -0.153 0.269 111 L C -1.094 175.572 176.870 -0.340 0.000 1.010 111 L CA -1.957 52.605 54.840 -0.463 0.000 0.818 111 L CB 2.932 44.866 42.059 -0.208 0.000 1.306 111 L HN -0.168 7.958 8.230 -0.305 -0.079 0.430 112 D N -0.020 120.275 120.400 -0.175 0.000 2.354 112 D HA 0.236 5.088 4.640 0.036 -0.190 0.247 112 D C 1.335 177.660 176.300 0.042 0.000 1.138 112 D CA -1.228 52.806 54.000 0.056 0.000 0.958 112 D CB 2.688 43.673 40.800 0.309 0.000 1.144 112 D HN -0.353 7.933 8.370 -0.140 0.000 0.458 113 R N 1.333 121.872 120.500 0.065 0.000 2.261 113 R HA -0.279 4.093 4.340 0.054 0.000 0.236 113 R C 0.155 176.488 176.300 0.054 0.000 1.141 113 R CA 2.507 58.645 56.100 0.063 0.000 1.001 113 R CB -0.191 30.161 30.300 0.087 0.000 0.866 113 R HN 0.570 8.891 8.270 0.084 0.000 0.468 114 D N -3.819 116.616 120.400 0.059 0.000 2.234 114 D HA -0.026 4.639 4.640 0.042 0.000 0.205 114 D C 0.664 176.988 176.300 0.039 0.000 0.962 114 D CA 0.918 54.948 54.000 0.050 0.000 0.855 114 D CB 0.700 41.535 40.800 0.058 0.000 0.951 114 D HN -0.771 7.749 8.370 0.077 -0.104 0.500 115 G N -1.413 107.407 108.800 0.034 0.000 2.237 115 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.153 115 G HA3 -0.311 3.658 3.960 0.016 0.000 0.153 115 G C -1.235 173.678 174.900 0.022 0.000 1.039 115 G CA -0.265 44.844 45.100 0.016 0.000 0.719 115 G HN 0.059 8.244 8.290 0.040 0.129 0.491 116 K N 0.253 120.677 120.400 0.041 0.000 2.572 116 K HA 0.375 4.723 4.320 0.046 0.000 0.244 116 K C -2.814 173.805 176.600 0.032 0.000 0.965 116 K CA -2.973 53.358 56.287 0.072 0.000 0.943 116 K CB 1.314 33.900 32.500 0.142 0.000 1.154 116 K HN -0.690 7.589 8.250 0.048 0.000 0.447 117 P HA -0.020 4.329 4.420 -0.331 -0.128 0.276 117 P C -1.293 175.973 177.300 -0.057 0.000 1.264 117 P CA 0.020 63.025 63.100 -0.158 0.000 0.769 117 P CB -0.160 31.484 31.700 -0.092 0.000 0.840 118 F N 3.963 123.915 119.950 0.004 0.000 2.631 118 F HA 0.464 4.992 4.527 0.003 0.000 0.328 118 F C -2.086 173.717 175.800 0.004 0.000 1.067 118 F CA -2.897 55.105 58.000 0.004 0.000 0.969 118 F CB 2.963 41.965 39.000 0.003 0.000 1.332 118 F HN 0.825 8.456 8.300 -0.980 0.081 0.490 119 E N 0.580 120.985 120.200 0.342 0.000 2.166 119 E HA 0.377 4.920 4.350 0.142 -0.107 0.275 119 E C -0.893 175.872 176.600 0.275 0.000 0.941 119 E CA -0.758 55.772 56.400 0.217 0.000 0.784 119 E CB 0.959 30.726 29.700 0.111 0.000 1.115 119 E HN 0.074 8.628 8.360 0.322 0.000 0.399 120 L N 0.785 122.150 121.223 0.237 0.000 2.381 120 L HA 0.649 5.070 4.340 0.135 0.000 0.268 120 L C -1.955 174.976 176.870 0.102 0.000 0.997 120 L CA -1.589 53.361 54.840 0.182 0.000 0.818 120 L CB 3.766 45.984 42.059 0.265 0.000 1.310 120 L HN 0.929 9.170 8.230 0.185 0.100 0.416 121 E N 0.633 120.873 120.200 0.067 0.000 2.167 121 E HA 0.064 4.442 4.350 0.047 0.000 0.284 121 E C -1.690 174.935 176.600 0.042 0.000 1.016 121 E CA -1.248 55.179 56.400 0.046 0.000 0.817 121 E CB 0.257 29.976 29.700 0.031 0.000 1.080 121 E HN 0.294 8.688 8.360 0.057 0.000 0.397 122 A N 5.251 128.095 122.820 0.040 0.000 2.342 122 A HA 0.435 4.775 4.320 0.035 0.000 0.323 122 A C -2.077 175.523 177.584 0.027 0.000 1.125 122 A CA -1.197 50.862 52.037 0.036 0.000 0.785 122 A CB 2.821 21.847 19.000 0.044 0.000 1.221 122 A HN 0.740 8.805 8.150 0.040 0.109 0.463 123 D N 0.944 121.357 120.400 0.022 0.000 2.477 123 D HA 0.274 4.924 4.640 0.017 0.000 0.234 123 D C 1.042 177.351 176.300 0.014 0.000 1.048 123 D CA -1.230 52.780 54.000 0.016 0.000 0.959 123 D CB 3.569 44.376 40.800 0.012 0.000 1.408 123 D HN 0.048 8.431 8.370 0.021 0.000 0.496 124 G N 0.708 109.514 108.800 0.010 0.000 2.614 124 G HA2 -0.492 3.470 3.960 0.003 0.000 0.303 124 G HA3 -0.492 3.470 3.960 0.003 0.000 0.303 124 G C 0.038 174.942 174.900 0.006 0.000 1.270 124 G CA 1.353 46.456 45.100 0.006 0.000 0.988 124 G HN 0.035 8.511 8.290 0.009 -0.180 0.551 125 L N 1.443 122.667 121.223 0.001 0.000 2.129 125 L HA -0.253 4.083 4.340 -0.007 0.000 0.212 125 L C 1.648 178.524 176.870 0.010 0.000 1.087 125 L CA 2.405 57.245 54.840 -0.001 0.000 0.757 125 L CB -0.101 41.954 42.059 -0.007 0.000 0.896 125 L HN 0.115 8.345 8.230 -0.001 0.000 0.434 126 L N -1.576 119.656 121.223 0.016 0.000 2.023 126 L HA -0.323 4.034 4.340 0.027 0.000 0.205 126 L C 1.135 178.026 176.870 0.036 0.000 1.073 126 L CA 2.812 57.667 54.840 0.026 0.000 0.745 126 L CB -1.525 40.550 42.059 0.026 0.000 0.900 126 L HN -0.267 7.942 8.230 0.012 0.028 0.435 127 A N -0.236 122.603 122.820 0.032 0.000 1.940 127 A HA -0.291 4.053 4.320 0.041 0.000 0.219 127 A C 2.774 180.385 177.584 0.045 0.000 1.176 127 A CA 2.848 54.906 52.037 0.036 0.000 0.631 127 A CB -0.450 18.567 19.000 0.028 0.000 0.814 127 A HN -0.357 7.724 8.150 0.025 0.084 0.446 128 I N -1.814 118.779 120.570 0.038 0.000 2.163 128 I HA -0.338 3.863 4.170 0.051 0.000 0.240 128 I C 2.192 178.359 176.117 0.083 0.000 1.081 128 I CA 2.196 63.523 61.300 0.045 0.000 1.353 128 I CB -1.336 36.670 38.000 0.011 0.000 1.054 128 I HN 0.381 8.492 8.210 0.026 0.115 0.407 129 C N -0.665 118.676 119.300 0.069 0.000 2.436 129 C HA -0.447 4.102 4.460 0.148 0.000 0.277 129 C C 2.134 177.205 174.990 0.136 0.000 1.241 129 C CA 5.648 64.733 59.018 0.110 0.000 1.721 129 C CB -0.174 27.603 27.740 0.062 0.000 2.043 129 C HN -0.307 7.948 8.230 0.041 0.000 0.472 130 I N -0.065 120.558 120.570 0.089 0.000 2.208 130 I HA -0.610 3.600 4.170 0.067 0.000 0.245 130 I C 0.842 177.005 176.117 0.077 0.000 1.097 130 I CA 3.664 65.007 61.300 0.073 0.000 1.363 130 I CB 0.108 38.143 38.000 0.058 0.000 1.051 130 I HN 0.210 8.463 8.210 0.071 0.000 0.413 131 Q N -1.298 118.555 119.800 0.087 0.000 2.119 131 Q HA -0.373 4.001 4.340 0.058 0.000 0.201 131 Q C 2.229 178.300 176.000 0.119 0.000 0.972 131 Q CA 2.684 58.537 55.803 0.084 0.000 0.847 131 Q CB -0.739 28.044 28.738 0.075 0.000 0.903 131 Q HN -0.361 7.960 8.270 0.085 0.000 0.433 132 H N 2.949 122.062 119.070 0.073 0.000 2.321 132 H HA -0.255 4.510 4.556 0.123 -0.136 0.300 132 H C 2.228 177.644 175.328 0.147 0.000 1.087 132 H CA 3.513 59.632 56.048 0.118 0.000 1.319 132 H CB 0.126 29.964 29.762 0.127 0.000 1.379 132 H HN 0.152 8.480 8.280 0.239 0.095 0.501 133 E N -1.566 118.637 120.200 0.005 0.000 2.110 133 E HA -0.349 3.916 4.350 -0.142 0.000 0.193 133 E C 2.549 179.131 176.600 -0.031 0.000 0.988 133 E CA 2.543 58.909 56.400 -0.057 0.000 0.804 133 E CB -0.884 28.814 29.700 -0.004 0.000 0.745 133 E HN 0.120 8.556 8.360 0.127 0.000 0.458 134 M N -0.505 119.094 119.600 -0.002 0.000 2.080 134 M HA -0.457 4.021 4.480 -0.003 0.000 0.260 134 M C 2.164 178.461 176.300 -0.005 0.000 1.068 134 M CA 4.592 59.892 55.300 0.000 0.000 1.109 134 M CB -0.207 32.400 32.600 0.012 0.000 1.342 134 M HN -0.415 7.793 8.290 0.020 0.094 0.405 135 D N -0.928 119.466 120.400 -0.010 0.000 2.097 135 D HA -0.301 4.333 4.640 -0.010 0.000 0.197 135 D C 2.294 178.569 176.300 -0.041 0.000 0.984 135 D CA 3.706 57.694 54.000 -0.019 0.000 0.826 135 D CB -0.337 40.469 40.800 0.010 0.000 0.973 135 D HN -0.387 7.898 8.370 -0.003 0.084 0.460 136 H N 1.644 120.586 119.070 -0.212 0.000 2.290 136 H HA -0.137 4.541 4.556 -0.167 -0.223 0.298 136 H C 2.976 178.242 175.328 -0.104 0.000 1.087 136 H CA 3.570 59.498 56.048 -0.200 0.000 1.291 136 H CB 0.569 30.133 29.762 -0.330 0.000 1.369 136 H HN 0.147 8.246 8.280 -0.116 0.111 0.492 137 L N -4.372 116.906 121.223 0.093 0.000 2.191 137 L HA -0.091 4.299 4.340 0.083 0.000 0.212 137 L C 1.958 178.845 176.870 0.029 0.000 1.103 137 L CA 2.174 57.046 54.840 0.053 0.000 0.769 137 L CB -1.112 40.954 42.059 0.012 0.000 0.908 137 L HN 0.221 8.379 8.230 0.058 0.107 0.438 138 V N -2.073 117.847 119.914 0.010 0.000 3.544 138 V HA -0.073 4.136 4.120 0.005 -0.086 0.304 138 V C -0.013 176.075 176.094 -0.010 0.000 1.256 138 V CA 0.322 62.622 62.300 -0.000 0.000 1.232 138 V CB -0.391 31.428 31.823 -0.006 0.000 1.065 138 V HN -0.539 7.540 8.190 0.007 0.116 0.423 139 G N -0.267 108.527 108.800 -0.010 0.000 2.196 139 G HA2 -0.455 3.677 3.960 -0.027 0.000 0.268 139 G HA3 -0.455 3.549 3.960 -0.023 -0.058 0.268 139 G C -1.108 173.747 174.900 -0.075 0.000 0.975 139 G CA 0.695 45.775 45.100 -0.033 0.000 0.648 139 G HN -0.349 7.767 8.290 0.011 0.181 0.538 140 K N -0.548 119.807 120.400 -0.074 0.000 2.174 140 K HA 0.228 4.498 4.320 -0.084 0.000 0.275 140 K C -2.053 174.452 176.600 -0.159 0.000 1.015 140 K CA -0.494 55.741 56.287 -0.086 0.000 0.933 140 K CB 1.116 33.590 32.500 -0.044 0.000 1.025 140 K HN -0.177 7.938 8.250 -0.051 0.105 0.463 141 L N -0.478 120.638 121.223 -0.179 0.000 2.371 141 L HA 0.288 4.448 4.340 -0.301 0.000 0.262 141 L C 0.824 177.611 176.870 -0.139 0.000 1.006 141 L CA -1.688 52.981 54.840 -0.285 0.000 0.818 141 L CB 3.452 45.224 42.059 -0.479 0.000 1.354 141 L HN 0.112 8.261 8.230 -0.134 0.000 0.415 142 F N 2.157 122.157 119.950 0.084 0.000 2.154 142 F HA -0.389 4.221 4.527 0.138 0.000 0.301 142 F C 1.038 176.896 175.800 0.096 0.000 1.087 142 F CA 3.329 61.404 58.000 0.124 0.000 1.274 142 F CB -0.622 38.462 39.000 0.138 0.000 1.009 142 F HN 0.443 8.830 8.300 0.145 0.000 0.485 143 M N 0.890 120.154 119.600 -0.560 0.000 2.260 143 M HA -0.390 4.108 4.480 0.032 0.000 0.261 143 M C 1.844 178.119 176.300 -0.042 0.000 1.066 143 M CA 1.729 56.884 55.300 -0.243 0.000 1.082 143 M CB -0.652 31.694 32.600 -0.424 0.000 1.388 143 M HN -0.449 6.979 8.290 -1.413 0.015 0.419 144 D N -0.433 119.945 120.400 -0.037 0.000 2.265 144 D HA -0.198 4.444 4.640 0.002 0.000 0.208 144 D C 0.971 177.368 176.300 0.161 0.000 0.977 144 D CA 2.542 56.563 54.000 0.035 0.000 0.871 144 D CB 0.233 41.042 40.800 0.016 0.000 0.925 144 D HN -0.063 8.075 8.370 -0.108 0.167 0.485 145 Y N -3.644 116.680 120.300 0.041 0.000 2.527 145 Y HA 0.173 4.744 4.550 0.035 0.000 0.247 145 Y C -1.367 174.577 175.900 0.072 0.000 1.138 145 Y CA -0.677 57.456 58.100 0.055 0.000 1.228 145 Y CB 1.847 40.349 38.460 0.069 0.000 1.252 145 Y HN -0.173 8.079 8.280 0.254 0.180 0.531 146 L N 0.133 121.384 121.223 0.047 0.000 2.375 146 L HA 0.132 4.426 4.340 -0.076 0.000 0.271 146 L C -0.760 176.074 176.870 -0.060 0.000 1.107 146 L CA -0.319 54.519 54.840 -0.004 0.000 0.806 146 L CB 0.373 42.513 42.059 0.135 0.000 1.146 146 L HN -0.483 7.674 8.230 0.114 0.142 0.447 147 S N 0.000 115.649 115.700 -0.085 0.000 2.498 147 S HA 0.000 4.446 4.470 -0.039 0.000 0.327 147 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 147 S CB 0.000 63.144 63.200 -0.094 0.000 0.593 147 S HN 0.000 8.254 8.310 -0.093 0.000 0.517