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 2fz0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKRFNVSYVE VIKNGETISS CFQPFQKNEN YGTITSANEQ ITPVIFHNLI DATA SEQUENCE MDMVLPKVVP IKGNKVTKMS MNLIDGFDCF YSTDDHDPKT VYVCFTLVDI DATA SEQUENCE PKILPIRILS GLQEYESNAT NELLSSHVGQ ILDSFHEELV EYRNQTLNS 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 4.454 4.480 -0.044 0.000 0.227 1 M C 0.000 176.228 176.300 -0.119 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 K N 2.687 123.029 120.400 -0.097 0.000 2.423 2 K HA 0.313 4.400 4.320 -0.388 0.000 0.234 2 K C -1.556 174.964 176.600 -0.133 0.000 1.051 2 K CA -0.440 55.722 56.287 -0.209 0.000 1.021 2 K CB -0.570 31.844 32.500 -0.142 0.000 1.474 2 K HN 0.144 8.380 8.250 -0.023 0.000 0.474 3 R N 1.862 122.248 120.500 -0.189 0.000 2.981 3 R HA 0.152 4.612 4.340 0.199 0.000 0.228 3 R C -2.390 173.881 176.300 -0.049 0.000 1.421 3 R CA -1.462 54.650 56.100 0.020 0.000 1.073 3 R CB 2.901 33.239 30.300 0.063 0.000 1.568 3 R HN -0.581 7.514 8.270 -0.291 0.000 0.514 4 F N -2.977 117.031 119.950 0.096 0.000 2.618 4 F HA 0.105 4.840 4.527 0.347 0.000 0.332 4 F C -1.566 174.221 175.800 -0.022 0.000 1.061 4 F CA -0.773 57.302 58.000 0.125 0.000 0.974 4 F CB 2.734 41.761 39.000 0.045 0.000 1.310 4 F HN -0.040 8.489 8.300 0.382 0.000 0.491 5 N N -0.802 117.951 118.700 0.087 0.000 3.392 5 N HA 0.001 4.663 4.740 -0.129 0.000 0.223 5 N C -2.133 173.261 175.510 -0.193 0.000 1.137 5 N CA -0.006 52.954 53.050 -0.150 0.000 0.991 5 N CB 1.786 40.049 38.487 -0.374 0.000 1.602 5 N HN -0.148 8.324 8.380 0.153 0.000 0.702 6 V N 5.604 125.414 119.914 -0.173 0.000 2.364 6 V HA -0.073 3.992 4.120 -0.092 0.000 0.252 6 V C 0.129 176.097 176.094 -0.211 0.000 1.075 6 V CA 0.229 62.443 62.300 -0.143 0.000 1.033 6 V CB -0.746 31.006 31.823 -0.118 0.000 1.116 6 V HN 0.182 8.277 8.190 -0.158 0.000 0.488 7 S N 6.825 122.416 115.700 -0.181 0.000 2.378 7 S HA -0.404 4.059 4.470 -0.012 0.000 0.229 7 S C -0.569 173.392 174.600 -1.065 0.000 1.052 7 S CA 3.435 61.419 58.200 -0.359 0.000 1.084 7 S CB 0.400 63.534 63.200 -0.110 0.000 0.950 7 S HN -0.132 8.137 8.310 -0.068 0.000 0.440 8 Y N -5.242 114.793 120.300 -0.442 0.000 2.362 8 Y HA 0.443 4.643 4.550 -1.046 -0.278 0.326 8 Y C -1.678 173.851 175.900 -0.619 0.000 1.083 8 Y CA -1.762 55.649 58.100 -1.148 0.000 1.073 8 Y CB 3.011 39.917 38.460 -2.589 0.000 1.211 8 Y HN -0.474 7.557 8.280 -0.220 0.117 0.433 9 V N 3.218 123.023 119.914 -0.183 0.000 2.275 9 V HA 0.193 4.502 4.120 0.152 -0.097 0.272 9 V C -0.453 175.876 176.094 0.392 0.000 1.028 9 V CA -0.620 61.758 62.300 0.131 0.000 0.810 9 V CB 0.262 32.138 31.823 0.089 0.000 1.043 9 V HN 0.370 8.315 8.190 -0.193 0.130 0.453 10 E N 8.416 128.936 120.200 0.533 0.000 2.081 10 E HA 0.242 4.973 4.350 0.434 -0.120 0.276 10 E C -1.220 175.527 176.600 0.246 0.000 0.950 10 E CA -1.474 55.215 56.400 0.481 0.000 0.776 10 E CB 1.779 31.814 29.700 0.558 0.000 1.094 10 E HN 0.201 8.854 8.360 0.488 0.000 0.402 11 V N 5.439 125.425 119.914 0.121 0.000 3.083 11 V HA -0.107 3.986 4.120 -0.044 0.000 0.306 11 V C -1.051 175.003 176.094 -0.068 0.000 1.077 11 V CA -0.058 62.215 62.300 -0.045 0.000 1.073 11 V CB 1.025 32.750 31.823 -0.163 0.000 1.081 11 V HN -0.026 8.119 8.190 0.125 0.120 0.474 12 I N 2.940 123.414 120.570 -0.160 0.000 2.571 12 I HA 0.072 4.316 4.170 -0.064 -0.113 0.289 12 I C -2.545 173.495 176.117 -0.127 0.000 1.115 12 I CA -0.392 60.849 61.300 -0.098 0.000 1.045 12 I CB 3.874 41.847 38.000 -0.045 0.000 1.238 12 I HN 0.621 8.540 8.210 -0.302 0.110 0.424 13 K N 6.982 127.331 120.400 -0.085 0.000 2.425 13 K HA 0.329 4.766 4.320 -0.070 -0.159 0.259 13 K C -0.798 175.779 176.600 -0.038 0.000 0.978 13 K CA -1.097 55.152 56.287 -0.064 0.000 0.883 13 K CB 1.136 33.603 32.500 -0.054 0.000 1.110 13 K HN 0.722 8.811 8.250 -0.064 0.122 0.436 14 N N 5.712 124.394 118.700 -0.029 0.000 2.747 14 N HA -0.226 4.503 4.740 -0.018 0.000 0.249 14 N C -0.189 175.303 175.510 -0.029 0.000 1.107 14 N CA 1.105 54.142 53.050 -0.022 0.000 0.707 14 N CB -1.230 37.246 38.487 -0.018 0.000 1.054 14 N HN 0.519 8.733 8.380 -0.026 0.150 0.555 15 G N -6.527 102.250 108.800 -0.039 0.000 2.160 15 G HA2 -0.287 3.638 3.960 -0.059 0.000 0.244 15 G HA3 -0.287 3.645 3.960 -0.047 0.000 0.244 15 G C -1.429 173.438 174.900 -0.055 0.000 1.022 15 G CA 0.303 45.373 45.100 -0.050 0.000 0.741 15 G HN 0.232 8.483 8.290 -0.039 0.016 0.508 16 E N -1.627 118.547 120.200 -0.044 0.000 2.287 16 E HA 0.237 4.566 4.350 -0.035 0.000 0.274 16 E C -0.927 175.661 176.600 -0.019 0.000 0.896 16 E CA -1.437 54.947 56.400 -0.027 0.000 0.788 16 E CB 3.064 32.757 29.700 -0.010 0.000 1.244 16 E HN -0.487 7.717 8.360 -0.043 0.130 0.408 17 T N 8.197 122.756 114.554 0.008 0.000 2.849 17 T HA -0.225 4.366 4.350 -0.004 -0.243 0.289 17 T C 0.248 174.944 174.700 -0.006 0.000 1.010 17 T CA 2.921 65.031 62.100 0.017 0.000 1.161 17 T CB -0.309 68.608 68.868 0.081 0.000 0.989 17 T HN 0.658 8.910 8.240 0.020 0.000 0.523 18 I N 1.896 122.446 120.570 -0.033 0.000 2.729 18 I HA -0.053 4.101 4.170 -0.026 0.000 0.256 18 I C -0.532 175.568 176.117 -0.027 0.000 1.115 18 I CA 0.795 62.072 61.300 -0.037 0.000 1.446 18 I CB 0.847 38.810 38.000 -0.061 0.000 1.176 18 I HN -0.302 7.761 8.210 -0.050 0.117 0.446 19 S N -1.104 114.582 115.700 -0.024 0.000 2.751 19 S HA 0.323 4.826 4.470 -0.005 -0.035 0.310 19 S C -1.337 173.287 174.600 0.040 0.000 1.128 19 S CA -2.024 56.178 58.200 0.003 0.000 0.931 19 S CB 2.958 66.163 63.200 0.009 0.000 1.177 19 S HN -0.742 7.544 8.310 -0.039 0.000 0.530 20 S N -0.537 115.210 115.700 0.078 0.000 2.583 20 S HA 0.213 5.085 4.470 0.315 -0.214 0.294 20 S C -2.326 172.437 174.600 0.272 0.000 1.121 20 S CA 0.562 58.874 58.200 0.186 0.000 0.910 20 S CB 3.093 66.263 63.200 -0.050 0.000 1.102 20 S HN -0.032 8.313 8.310 0.058 0.000 0.451 21 C N 4.318 123.887 119.300 0.448 0.000 3.075 21 C HA 0.286 4.864 4.460 0.197 0.000 0.262 21 C C -1.387 173.764 174.990 0.269 0.000 1.371 21 C CA -2.337 56.836 59.018 0.258 0.000 1.594 21 C CB -1.003 26.791 27.740 0.091 0.000 1.849 21 C HN 0.543 9.010 8.230 0.612 0.131 0.475 22 F N 6.070 126.057 119.950 0.062 0.000 2.308 22 F HA 0.286 4.952 4.527 0.231 0.000 0.370 22 F C -0.865 174.989 175.800 0.091 0.000 1.100 22 F CA -0.556 57.537 58.000 0.155 0.000 1.108 22 F CB 0.813 39.882 39.000 0.116 0.000 1.293 22 F HN -0.211 8.437 8.300 0.580 0.000 0.478 23 Q N 4.199 124.070 119.800 0.118 0.000 2.263 23 Q HA 0.441 4.843 4.340 0.104 0.000 0.266 23 Q C -2.877 173.109 176.000 -0.023 0.000 1.002 23 Q CA -3.508 52.350 55.803 0.092 0.000 0.790 23 Q CB 0.693 29.499 28.738 0.113 0.000 1.272 23 Q HN -0.101 8.152 8.270 -0.029 0.000 0.435 24 P HA -0.069 3.757 4.420 -0.991 0.000 0.278 24 P C -1.043 176.010 177.300 -0.413 0.000 1.270 24 P CA 0.134 62.921 63.100 -0.522 0.000 0.800 24 P CB 0.330 31.898 31.700 -0.220 0.000 1.142 25 F N -7.540 112.412 119.950 0.003 0.000 2.466 25 F HA 0.089 4.618 4.527 0.003 0.000 0.421 25 F C -1.479 174.330 175.800 0.015 0.000 0.838 25 F CA -0.100 57.900 58.000 -0.000 0.000 0.867 25 F CB 0.130 39.118 39.000 -0.021 0.000 1.150 25 F HN -0.469 7.409 8.300 -0.702 0.000 0.583 26 Q N -1.646 118.212 119.800 0.097 0.000 2.459 26 Q HA -0.380 4.183 4.340 0.074 -0.178 0.314 26 Q C -0.933 175.190 176.000 0.205 0.000 1.432 26 Q CA 0.351 56.225 55.803 0.118 0.000 0.823 26 Q CB -2.032 26.740 28.738 0.057 0.000 1.124 26 Q HN -0.118 8.004 8.270 -0.247 0.000 0.392 27 K N -5.764 114.841 120.400 0.343 0.000 4.789 27 K HA -0.417 4.029 4.320 0.210 0.000 0.290 27 K C -1.433 175.238 176.600 0.118 0.000 0.798 27 K CA 0.882 57.294 56.287 0.209 0.000 0.860 27 K CB -1.801 30.783 32.500 0.139 0.000 1.852 27 K HN -0.215 8.376 8.250 0.567 0.000 0.413 28 N N 1.279 120.042 118.700 0.106 0.000 2.085 28 N HA -0.174 4.605 4.740 0.065 0.000 0.191 28 N C 0.630 176.150 175.510 0.017 0.000 1.058 28 N CA 2.094 55.180 53.050 0.060 0.000 0.849 28 N CB 0.674 39.198 38.487 0.061 0.000 1.038 28 N HN 0.350 8.808 8.380 0.130 0.000 0.434 29 E N -5.212 114.982 120.200 -0.010 0.000 3.313 29 E HA 0.214 4.540 4.350 -0.039 0.000 0.164 29 E C -1.772 174.792 176.600 -0.061 0.000 0.947 29 E CA -0.191 56.190 56.400 -0.032 0.000 1.390 29 E CB 0.679 30.370 29.700 -0.015 0.000 1.058 29 E HN 0.072 8.421 8.360 -0.018 0.000 0.436 30 N N -1.776 116.874 118.700 -0.082 0.000 2.984 30 N HA 0.007 4.695 4.740 -0.087 0.000 0.235 30 N C -1.567 173.837 175.510 -0.176 0.000 1.025 30 N CA 0.798 53.789 53.050 -0.099 0.000 1.173 30 N CB 1.613 40.040 38.487 -0.100 0.000 1.615 30 N HN -0.254 8.088 8.380 -0.064 0.000 0.560 31 Y N -3.001 117.209 120.300 -0.150 0.000 2.441 31 Y HA 0.038 4.505 4.550 -0.139 0.000 0.334 31 Y C -1.027 174.844 175.900 -0.049 0.000 1.061 31 Y CA -0.544 57.476 58.100 -0.133 0.000 1.032 31 Y CB 3.688 42.038 38.460 -0.183 0.000 1.266 31 Y HN -0.534 7.740 8.280 -0.010 0.000 0.441 32 G N 3.332 112.211 108.800 0.131 0.000 2.367 32 G HA2 0.046 4.067 3.960 0.101 0.000 0.280 32 G HA3 0.046 4.048 3.960 0.069 0.000 0.280 32 G C -1.225 173.757 174.900 0.137 0.000 1.175 32 G CA 0.439 45.605 45.100 0.110 0.000 1.001 32 G HN 0.278 8.603 8.290 0.058 0.000 0.437 33 T N 3.824 118.461 114.554 0.139 0.000 3.624 33 T HA 0.024 4.409 4.350 0.058 0.000 0.176 33 T C -0.737 174.026 174.700 0.106 0.000 0.724 33 T CA 0.187 62.351 62.100 0.106 0.000 0.929 33 T CB 1.426 70.366 68.868 0.119 0.000 0.915 33 T HN -0.489 7.847 8.240 0.159 0.000 0.296 34 I N 1.828 122.519 120.570 0.202 0.000 2.696 34 I HA -0.073 4.157 4.170 0.101 0.000 0.284 34 I C 0.333 176.503 176.117 0.088 0.000 1.129 34 I CA 1.478 62.862 61.300 0.140 0.000 1.410 34 I CB 0.643 38.688 38.000 0.076 0.000 1.399 34 I HN 0.147 8.550 8.210 0.321 0.000 0.579 35 T N 3.463 118.038 114.554 0.035 0.000 3.515 35 T HA -0.018 4.339 4.350 0.011 0.000 0.280 35 T C -1.365 173.346 174.700 0.018 0.000 0.886 35 T CA 1.383 63.499 62.100 0.027 0.000 0.820 35 T CB 0.125 69.022 68.868 0.048 0.000 1.163 35 T HN 0.403 8.664 8.240 0.034 0.000 0.805 36 S N -0.310 115.405 115.700 0.026 0.000 3.718 36 S HA 0.145 4.876 4.470 0.021 -0.248 0.238 36 S C -0.023 174.597 174.600 0.032 0.000 1.136 36 S CA 0.871 59.086 58.200 0.024 0.000 0.950 36 S CB 0.684 63.895 63.200 0.019 0.000 1.096 36 S HN -0.123 8.206 8.310 0.031 0.000 0.467 37 A N -0.002 122.834 122.820 0.028 0.000 2.411 37 A HA 0.059 4.397 4.320 0.030 0.000 0.251 37 A C -1.778 175.832 177.584 0.045 0.000 1.317 37 A CA 0.679 52.731 52.037 0.025 0.000 0.904 37 A CB -1.022 17.979 19.000 0.002 0.000 0.993 37 A HN 0.312 8.475 8.150 0.021 0.000 0.504 38 N N -3.831 114.930 118.700 0.102 0.000 2.423 38 N HA 0.049 4.983 4.740 0.323 0.000 0.262 38 N C -1.250 174.466 175.510 0.344 0.000 1.467 38 N CA 0.153 53.355 53.050 0.254 0.000 0.847 38 N CB 1.120 39.681 38.487 0.124 0.000 1.394 38 N HN -0.133 8.197 8.380 0.086 0.102 0.495 39 E N -2.344 117.970 120.200 0.190 0.000 2.968 39 E HA 0.402 4.869 4.350 0.196 0.000 0.202 39 E C -0.340 176.323 176.600 0.104 0.000 0.979 39 E CA -0.176 56.305 56.400 0.135 0.000 1.192 39 E CB -0.061 29.659 29.700 0.033 0.000 1.059 39 E HN -0.086 8.357 8.360 0.139 0.000 0.470 40 Q N -0.633 119.236 119.800 0.115 0.000 2.431 40 Q HA -0.036 4.334 4.340 0.049 0.000 0.244 40 Q C -0.022 176.007 176.000 0.049 0.000 0.880 40 Q CA 0.379 56.221 55.803 0.064 0.000 0.954 40 Q CB 0.566 29.331 28.738 0.045 0.000 1.105 40 Q HN 0.169 8.535 8.270 0.160 0.000 0.558 41 I N 2.280 122.890 120.570 0.066 0.000 2.752 41 I HA -0.100 4.010 4.170 -0.101 0.000 0.289 41 I C -0.122 176.028 176.117 0.055 0.000 1.197 41 I CA 0.092 61.371 61.300 -0.035 0.000 1.432 41 I CB 0.087 37.971 38.000 -0.195 0.000 1.359 41 I HN -0.335 7.953 8.210 0.131 0.000 0.571 42 T N 6.270 120.812 114.554 -0.020 0.000 2.922 42 T HA 0.261 4.640 4.350 0.049 0.000 0.285 42 T C -0.357 174.403 174.700 0.098 0.000 1.005 42 T CA -2.624 59.487 62.100 0.018 0.000 1.061 42 T CB 1.720 70.554 68.868 -0.056 0.000 1.007 42 T HN -0.142 8.033 8.240 -0.107 0.000 0.502 43 P HA -0.170 4.141 4.420 -0.182 0.000 0.219 43 P C 0.418 177.648 177.300 -0.116 0.000 1.144 43 P CA 2.487 65.430 63.100 -0.261 0.000 0.806 43 P CB -0.134 31.135 31.700 -0.718 0.000 0.771 44 V N -2.305 117.524 119.914 -0.143 0.000 2.427 44 V HA -0.361 3.575 4.120 -0.307 0.000 0.248 44 V C 1.925 178.009 176.094 -0.017 0.000 1.051 44 V CA 3.664 65.868 62.300 -0.159 0.000 1.048 44 V CB -0.508 31.192 31.823 -0.205 0.000 0.666 44 V HN -0.776 7.273 8.190 -0.146 0.054 0.456 45 I N 0.089 120.576 120.570 -0.138 0.000 2.226 45 I HA -0.463 3.594 4.170 -0.190 0.000 0.245 45 I C 2.260 178.168 176.117 -0.348 0.000 1.100 45 I CA 2.889 64.002 61.300 -0.312 0.000 1.374 45 I CB -1.304 36.340 38.000 -0.594 0.000 1.057 45 I HN 0.364 8.352 8.210 -0.135 0.142 0.413 46 F N -2.411 117.404 119.950 -0.224 0.000 2.234 46 F HA -0.260 4.092 4.527 -0.291 0.000 0.296 46 F C 2.127 177.974 175.800 0.079 0.000 1.089 46 F CA 3.997 61.842 58.000 -0.258 0.000 1.343 46 F CB -1.254 37.408 39.000 -0.562 0.000 1.040 46 F HN -0.709 7.462 8.300 -0.078 0.082 0.498 47 H N 1.106 120.243 119.070 0.110 0.000 2.423 47 H HA -0.315 4.375 4.556 0.117 -0.064 0.297 47 H C 2.212 177.565 175.328 0.041 0.000 1.075 47 H CA 3.177 59.257 56.048 0.053 0.000 1.342 47 H CB 0.257 29.979 29.762 -0.066 0.000 1.395 47 H HN 0.800 9.041 8.280 0.267 0.200 0.530 48 N N -0.837 117.966 118.700 0.171 0.000 2.395 48 N HA -0.110 4.574 4.740 -0.093 0.000 0.175 48 N C 2.146 177.666 175.510 0.016 0.000 1.029 48 N CA 1.916 54.998 53.050 0.053 0.000 0.897 48 N CB 0.225 38.779 38.487 0.113 0.000 0.991 48 N HN 0.363 8.656 8.380 0.230 0.225 0.441 49 L N 0.867 122.127 121.223 0.061 0.000 1.961 49 L HA -0.391 3.984 4.340 0.058 0.000 0.210 49 L C 1.655 178.600 176.870 0.125 0.000 1.072 49 L CA 3.764 58.667 54.840 0.106 0.000 0.749 49 L CB -0.067 42.118 42.059 0.210 0.000 0.889 49 L HN -0.098 7.972 8.230 0.068 0.201 0.432 50 I N -2.059 118.629 120.570 0.197 0.000 2.069 50 I HA -0.673 3.588 4.170 0.153 0.000 0.237 50 I C 2.171 178.295 176.117 0.011 0.000 1.053 50 I CA 4.335 65.720 61.300 0.141 0.000 1.311 50 I CB -0.205 37.908 38.000 0.188 0.000 1.030 50 I HN 0.235 8.512 8.210 0.287 0.105 0.398 51 M N -1.309 118.252 119.600 -0.065 0.000 2.144 51 M HA -0.436 3.973 4.480 -0.118 0.000 0.260 51 M C 1.341 177.594 176.300 -0.078 0.000 1.067 51 M CA 3.623 58.846 55.300 -0.127 0.000 1.095 51 M CB 0.056 32.488 32.600 -0.280 0.000 1.365 51 M HN -0.547 7.693 8.290 -0.083 0.000 0.406 52 D N -2.364 118.008 120.400 -0.047 0.000 2.327 52 D HA -0.076 4.543 4.640 -0.036 0.000 0.205 52 D C 1.048 177.338 176.300 -0.016 0.000 0.989 52 D CA 2.163 56.146 54.000 -0.028 0.000 0.873 52 D CB 1.486 42.277 40.800 -0.015 0.000 0.955 52 D HN 0.107 8.233 8.370 -0.035 0.222 0.515 53 M N -1.677 117.921 119.600 -0.003 0.000 3.049 53 M HA -0.018 4.459 4.480 -0.004 0.000 0.234 53 M C 1.446 177.733 176.300 -0.021 0.000 1.632 53 M CA 1.113 56.416 55.300 0.003 0.000 1.259 53 M CB 1.180 33.801 32.600 0.036 0.000 1.199 53 M HN 0.215 8.308 8.290 0.008 0.203 0.580 54 V N 0.560 120.466 119.914 -0.015 0.000 2.223 54 V HA -0.420 3.636 4.120 -0.107 0.000 0.244 54 V C 2.400 178.366 176.094 -0.213 0.000 1.045 54 V CA 3.682 65.922 62.300 -0.101 0.000 1.000 54 V CB -0.543 31.275 31.823 -0.007 0.000 0.635 54 V HN -0.656 7.480 8.190 0.027 0.070 0.445 55 L N -0.981 120.158 121.223 -0.139 0.000 2.010 55 L HA -0.209 4.032 4.340 -0.166 0.000 0.219 55 L C 0.026 176.819 176.870 -0.128 0.000 1.077 55 L CA 5.063 59.821 54.840 -0.137 0.000 0.773 55 L CB -3.705 38.297 42.059 -0.095 0.000 0.892 55 L HN 0.554 8.599 8.230 -0.085 0.134 0.436 56 P HA -0.042 4.339 4.420 -0.064 0.000 0.239 56 P C -0.556 176.697 177.300 -0.079 0.000 1.184 56 P CA 1.432 64.489 63.100 -0.072 0.000 0.760 56 P CB -0.445 31.226 31.700 -0.049 0.000 0.884 57 K N -4.354 115.970 120.400 -0.127 0.000 2.817 57 K HA 0.264 4.536 4.320 -0.080 0.000 0.183 57 K C -1.760 174.685 176.600 -0.258 0.000 1.145 57 K CA -0.689 55.525 56.287 -0.122 0.000 1.114 57 K CB 1.144 33.607 32.500 -0.061 0.000 0.767 57 K HN 0.271 8.174 8.250 -0.170 0.246 0.453 58 V N -0.123 119.574 119.914 -0.363 0.000 3.170 58 V HA -0.041 3.322 4.120 -1.261 0.000 0.309 58 V C -1.641 174.311 176.094 -0.238 0.000 1.071 58 V CA -0.550 61.385 62.300 -0.609 0.000 1.063 58 V CB 1.300 32.817 31.823 -0.510 0.000 1.123 58 V HN -0.703 7.241 8.190 -0.258 0.091 0.464 59 V N -0.322 119.531 119.914 -0.102 0.000 3.012 59 V HA 0.476 4.604 4.120 0.013 0.000 0.307 59 V C -2.131 174.028 176.094 0.109 0.000 1.166 59 V CA -4.028 58.304 62.300 0.053 0.000 0.974 59 V CB 2.730 34.626 31.823 0.121 0.000 1.040 59 V HN -0.437 7.666 8.190 -0.144 0.000 0.428 60 P HA 0.142 4.629 4.420 0.111 0.000 0.253 60 P C -1.245 176.114 177.300 0.098 0.000 1.508 60 P CA -0.867 62.289 63.100 0.094 0.000 0.883 60 P CB -0.552 31.190 31.700 0.069 0.000 1.519 61 I N -2.395 118.244 120.570 0.115 0.000 8.585 61 I HA -0.349 3.882 4.170 0.101 0.000 0.126 61 I C 0.350 176.505 176.117 0.063 0.000 1.772 61 I CA 1.229 62.584 61.300 0.092 0.000 2.160 61 I CB 0.400 38.448 38.000 0.081 0.000 3.704 61 I HN -0.443 7.714 8.210 0.143 0.138 0.205 62 K N 4.941 125.372 120.400 0.052 0.000 2.399 62 K HA 0.082 4.425 4.320 0.038 0.000 0.196 62 K C 0.457 177.074 176.600 0.029 0.000 1.103 62 K CA 0.322 56.632 56.287 0.039 0.000 0.986 62 K CB 1.029 33.551 32.500 0.037 0.000 0.952 62 K HN 0.267 8.551 8.250 0.056 0.000 0.541 63 G N -1.180 107.637 108.800 0.027 0.000 5.005 63 G HA2 -0.000 3.968 3.960 0.014 0.000 0.222 63 G HA3 -0.000 3.970 3.960 0.017 0.000 0.222 63 G C -1.429 173.479 174.900 0.013 0.000 1.437 63 G CA 0.039 45.150 45.100 0.017 0.000 0.894 63 G HN -0.219 8.090 8.290 0.033 0.000 0.394 64 N N -0.179 118.529 118.700 0.013 0.000 3.013 64 N HA 0.063 4.802 4.740 -0.000 0.000 0.250 64 N C -1.032 174.471 175.510 -0.011 0.000 0.997 64 N CA 0.008 53.059 53.050 0.003 0.000 1.052 64 N CB 1.205 39.696 38.487 0.006 0.000 1.663 64 N HN -0.338 8.055 8.380 0.020 0.000 0.641 65 K N -1.606 118.791 120.400 -0.004 0.000 6.806 65 K HA -0.301 4.022 4.320 0.004 0.000 0.764 65 K C -1.348 175.223 176.600 -0.048 0.000 2.469 65 K CA 0.385 56.662 56.287 -0.018 0.000 1.793 65 K CB -0.378 32.103 32.500 -0.032 0.000 2.301 65 K HN -0.079 8.180 8.250 0.015 0.000 0.246 66 V N -1.737 118.150 119.914 -0.045 0.000 5.998 66 V HA -0.437 3.753 4.120 -0.046 -0.098 0.253 66 V C -1.182 174.851 176.094 -0.102 0.000 0.630 66 V CA 1.053 63.302 62.300 -0.085 0.000 0.750 66 V CB -2.145 29.585 31.823 -0.155 0.000 0.744 66 V HN 0.196 8.384 8.190 -0.003 0.000 0.481 67 T N 3.540 117.969 114.554 -0.208 0.000 2.829 67 T HA 0.145 4.452 4.350 -0.072 0.000 0.282 67 T C -0.900 173.562 174.700 -0.396 0.000 0.990 67 T CA -1.713 60.235 62.100 -0.253 0.000 1.028 67 T CB 1.867 70.567 68.868 -0.281 0.000 0.951 67 T HN -0.519 7.555 8.240 -0.277 0.000 0.460 68 K N 8.358 128.692 120.400 -0.111 0.000 2.298 68 K HA -0.035 4.123 4.320 -0.490 -0.132 0.280 68 K C 0.731 177.151 176.600 -0.299 0.000 1.032 68 K CA 0.102 56.182 56.287 -0.344 0.000 0.958 68 K CB 0.486 32.704 32.500 -0.469 0.000 0.978 68 K HN 0.598 8.864 8.250 0.026 0.000 0.472 69 M N 5.968 125.435 119.600 -0.220 0.000 2.260 69 M HA -0.284 4.377 4.480 0.302 0.000 0.261 69 M C 0.178 176.472 176.300 -0.009 0.000 1.066 69 M CA 2.718 58.052 55.300 0.056 0.000 1.082 69 M CB 0.236 32.891 32.600 0.092 0.000 1.388 69 M HN 0.175 8.283 8.290 -0.302 0.000 0.419 70 S N -4.020 111.619 115.700 -0.100 0.000 3.473 70 S HA -0.299 4.114 4.470 -0.094 0.000 0.339 70 S C -0.022 174.561 174.600 -0.027 0.000 1.148 70 S CA 1.040 59.200 58.200 -0.066 0.000 0.969 70 S CB -0.156 63.022 63.200 -0.037 0.000 0.936 70 S HN 0.067 8.225 8.310 -0.197 0.033 0.530 71 M N -0.363 119.225 119.600 -0.020 0.000 2.313 71 M HA 0.007 4.489 4.480 0.004 0.000 0.273 71 M C -0.795 175.506 176.300 0.002 0.000 1.049 71 M CA -0.557 54.745 55.300 0.002 0.000 1.004 71 M CB 0.450 33.063 32.600 0.021 0.000 1.461 71 M HN -0.379 7.845 8.290 -0.038 0.044 0.514 72 N N -1.103 117.590 118.700 -0.013 0.000 2.708 72 N HA -0.320 4.420 4.740 -0.001 0.000 0.255 72 N C -0.347 175.188 175.510 0.041 0.000 1.046 72 N CA 0.383 53.438 53.050 0.007 0.000 0.715 72 N CB -0.535 37.956 38.487 0.007 0.000 0.895 72 N HN -0.152 8.154 8.380 -0.041 0.049 0.545 73 L N -2.276 118.983 121.223 0.060 0.000 2.013 73 L HA -0.300 4.083 4.340 0.072 0.000 0.212 73 L C 0.472 177.417 176.870 0.126 0.000 1.073 73 L CA 2.484 57.386 54.840 0.103 0.000 0.753 73 L CB 0.425 42.583 42.059 0.165 0.000 0.890 73 L HN 0.177 8.426 8.230 0.032 0.000 0.432 74 I N -5.210 115.478 120.570 0.195 0.000 3.095 74 I HA 0.055 4.297 4.170 0.120 0.000 0.310 74 I C -2.425 173.819 176.117 0.211 0.000 1.196 74 I CA -1.131 60.294 61.300 0.208 0.000 0.985 74 I CB 3.783 41.950 38.000 0.278 0.000 1.250 74 I HN -0.496 7.847 8.210 0.222 0.000 0.446 75 D N 1.670 122.154 120.400 0.141 0.000 2.168 75 D HA 0.171 4.841 4.640 0.050 0.000 0.246 75 D C 0.026 176.266 176.300 -0.098 0.000 1.050 75 D CA -0.537 53.489 54.000 0.042 0.000 0.857 75 D CB 1.269 42.071 40.800 0.003 0.000 1.169 75 D HN 0.049 8.494 8.370 0.126 0.000 0.453 76 G N 2.312 110.987 108.800 -0.208 0.000 2.391 76 G HA2 -0.233 3.515 3.960 -0.353 0.000 0.204 76 G HA3 -0.233 3.291 3.960 -0.955 -0.137 0.204 76 G C -2.047 172.487 174.900 -0.610 0.000 1.012 76 G CA -0.039 44.719 45.100 -0.570 0.000 0.651 76 G HN 0.393 8.630 8.290 -0.090 0.000 0.494 77 F N -1.029 119.063 119.950 0.238 0.000 2.620 77 F HA 0.315 5.076 4.527 0.227 -0.098 0.320 77 F C -1.925 174.005 175.800 0.216 0.000 1.069 77 F CA -3.058 55.124 58.000 0.303 0.000 0.953 77 F CB 2.833 42.167 39.000 0.557 0.000 1.322 77 F HN -0.794 7.528 8.300 0.149 0.068 0.479 78 D N 1.176 121.784 120.400 0.347 0.000 2.193 78 D HA 0.378 4.962 4.640 -0.095 0.000 0.244 78 D C -1.098 175.056 176.300 -0.244 0.000 1.064 78 D CA -0.493 53.508 54.000 0.001 0.000 0.845 78 D CB 2.810 43.654 40.800 0.074 0.000 1.148 78 D HN 0.476 8.953 8.370 0.420 0.145 0.464 79 C N 0.194 119.070 119.300 -0.707 0.000 2.319 79 C HA 0.946 5.116 4.460 -0.870 -0.232 0.323 79 C C -1.412 173.080 174.990 -0.831 0.000 1.277 79 C CA -3.123 55.351 59.018 -0.908 0.000 1.517 79 C CB 1.341 28.418 27.740 -1.106 0.000 2.206 79 C HN 0.532 8.380 8.230 -0.636 0.000 0.486 80 F N 1.698 121.483 119.950 -0.275 0.000 2.611 80 F HA 0.453 4.889 4.527 -0.315 -0.098 0.324 80 F C -1.501 174.237 175.800 -0.104 0.000 1.061 80 F CA -2.417 55.438 58.000 -0.241 0.000 0.954 80 F CB 4.269 43.134 39.000 -0.225 0.000 1.301 80 F HN 0.422 8.777 8.300 0.091 0.000 0.482 81 Y N -5.161 115.240 120.300 0.168 0.000 2.386 81 Y HA 0.517 5.292 4.550 0.141 -0.139 0.334 81 Y C -1.963 174.012 175.900 0.126 0.000 1.002 81 Y CA -2.232 55.943 58.100 0.126 0.000 1.068 81 Y CB 2.210 40.718 38.460 0.081 0.000 1.203 81 Y HN 0.806 8.661 8.280 -0.530 0.107 0.443 82 S N 3.715 119.602 115.700 0.312 0.000 2.707 82 S HA 0.381 4.976 4.470 0.207 0.000 0.312 82 S C -0.384 174.407 174.600 0.320 0.000 1.116 82 S CA -1.734 56.604 58.200 0.230 0.000 1.078 82 S CB 1.840 65.094 63.200 0.090 0.000 0.997 82 S HN 0.544 8.929 8.310 0.338 0.128 0.477 83 T N 4.117 118.838 114.554 0.277 0.000 2.860 83 T HA -0.081 4.481 4.350 0.353 0.000 0.299 83 T C -0.043 174.825 174.700 0.279 0.000 1.045 83 T CA -0.600 61.674 62.100 0.289 0.000 1.071 83 T CB 0.820 69.803 68.868 0.192 0.000 0.985 83 T HN 0.288 8.678 8.240 0.249 0.000 0.537 84 D N 0.824 121.454 120.400 0.384 0.000 2.443 84 D HA -0.225 4.560 4.640 0.242 0.000 0.234 84 D C 0.415 176.810 176.300 0.159 0.000 1.172 84 D CA 0.828 55.028 54.000 0.333 0.000 0.878 84 D CB 1.226 42.296 40.800 0.449 0.000 1.204 84 D HN -0.221 8.386 8.370 0.394 0.000 0.453 85 D N -0.750 119.666 120.400 0.027 0.000 2.371 85 D HA -0.154 4.486 4.640 0.000 0.000 0.221 85 D C -0.496 175.846 176.300 0.071 0.000 0.986 85 D CA 1.559 55.539 54.000 -0.033 0.000 0.899 85 D CB 0.138 40.837 40.800 -0.169 0.000 0.902 85 D HN 0.410 8.751 8.370 -0.048 0.000 0.530 86 H N -8.414 110.690 119.070 0.056 0.000 3.359 86 H HA 0.248 4.829 4.556 0.042 0.000 0.258 86 H C -2.170 173.194 175.328 0.060 0.000 1.164 86 H CA -1.943 54.135 56.048 0.050 0.000 1.008 86 H CB -0.552 29.233 29.762 0.039 0.000 2.548 86 H HN -0.380 8.237 8.280 0.429 -0.080 0.733 87 D N 0.489 121.065 120.400 0.293 0.000 2.411 87 D HA 0.295 4.963 4.640 0.047 0.000 0.239 87 D C -1.799 174.583 176.300 0.137 0.000 1.307 87 D CA -1.832 52.250 54.000 0.137 0.000 0.930 87 D CB 1.199 42.069 40.800 0.118 0.000 1.395 87 D HN -0.790 7.675 8.370 0.331 0.104 0.536 88 P HA -0.155 4.325 4.420 0.100 0.000 0.220 88 P C -0.330 177.005 177.300 0.057 0.000 1.144 88 P CA 1.047 64.194 63.100 0.079 0.000 0.800 88 P CB 0.398 32.129 31.700 0.052 0.000 0.772 89 K N -4.128 116.298 120.400 0.043 0.000 2.596 89 K HA 0.120 4.446 4.320 0.009 0.000 0.211 89 K C -0.782 175.826 176.600 0.013 0.000 1.046 89 K CA -0.263 56.035 56.287 0.017 0.000 1.202 89 K CB -0.125 32.378 32.500 0.005 0.000 0.925 89 K HN -0.595 7.766 8.250 0.045 -0.084 0.486 90 T N 1.821 116.398 114.554 0.039 0.000 3.446 90 T HA 0.292 4.752 4.350 -0.084 -0.161 0.289 90 T C -1.244 173.443 174.700 -0.021 0.000 1.203 90 T CA -0.466 61.627 62.100 -0.011 0.000 1.645 90 T CB 0.442 69.354 68.868 0.074 0.000 0.841 90 T HN -0.234 7.937 8.240 0.076 0.115 0.617 91 V N 3.398 123.278 119.914 -0.057 0.000 3.385 91 V HA -0.073 4.194 4.120 0.245 0.000 0.301 91 V C -0.951 175.047 176.094 -0.159 0.000 1.082 91 V CA -1.027 61.305 62.300 0.053 0.000 1.085 91 V CB 0.556 32.416 31.823 0.062 0.000 1.152 91 V HN 0.815 8.906 8.190 -0.063 0.061 0.465 92 Y N -1.139 119.234 120.300 0.122 0.000 2.475 92 Y HA 0.100 4.723 4.550 0.122 0.000 0.343 92 Y C -1.419 174.571 175.900 0.150 0.000 1.068 92 Y CA -0.899 57.274 58.100 0.122 0.000 1.307 92 Y CB 0.819 39.336 38.460 0.094 0.000 1.097 92 Y HN -0.614 7.817 8.280 0.374 0.074 0.530 93 V N 4.239 124.313 119.914 0.266 0.000 2.407 93 V HA 0.464 4.915 4.120 0.274 -0.167 0.278 93 V C -0.954 175.300 176.094 0.266 0.000 1.037 93 V CA -0.577 61.884 62.300 0.269 0.000 0.900 93 V CB 1.607 33.592 31.823 0.270 0.000 0.983 93 V HN 0.172 8.486 8.190 0.207 0.000 0.459 94 C N 3.968 123.393 119.300 0.209 0.000 2.454 94 C HA 0.503 5.182 4.460 0.203 -0.097 0.336 94 C C -1.310 173.775 174.990 0.158 0.000 1.189 94 C CA -2.897 56.233 59.018 0.185 0.000 1.877 94 C CB 3.283 31.079 27.740 0.093 0.000 2.348 94 C HN 0.382 8.734 8.230 0.204 0.000 0.508 95 F N 1.929 121.947 119.950 0.113 0.000 2.622 95 F HA 0.762 5.664 4.527 0.243 -0.229 0.338 95 F C -0.134 175.754 175.800 0.147 0.000 1.334 95 F CA -1.558 56.529 58.000 0.145 0.000 1.179 95 F CB 1.716 40.715 39.000 -0.002 0.000 1.471 95 F HN 0.946 9.286 8.300 0.213 0.088 0.576 96 T N -1.486 113.261 114.554 0.323 0.000 2.801 96 T HA 0.130 4.637 4.350 0.111 -0.090 0.324 96 T C -0.871 174.009 174.700 0.299 0.000 1.088 96 T CA -0.949 61.281 62.100 0.217 0.000 0.975 96 T CB 1.476 70.427 68.868 0.138 0.000 1.316 96 T HN 0.109 8.577 8.240 0.381 0.000 0.533 97 L N -1.320 119.988 121.223 0.141 0.000 2.309 97 L HA 0.235 4.742 4.340 0.278 0.000 0.282 97 L C 1.624 178.497 176.870 0.006 0.000 1.036 97 L CA -0.957 53.956 54.840 0.122 0.000 0.806 97 L CB 1.129 43.218 42.059 0.051 0.000 1.220 97 L HN 0.166 8.407 8.230 0.018 0.000 0.429 98 V N -0.048 119.886 119.914 0.034 0.000 2.428 98 V HA -0.455 4.101 4.120 0.025 -0.421 0.255 98 V C 0.680 176.729 176.094 -0.075 0.000 1.080 98 V CA 3.184 65.481 62.300 -0.005 0.000 1.083 98 V CB -0.080 31.736 31.823 -0.012 0.000 0.665 98 V HN 0.096 8.325 8.190 0.065 0.000 0.461 99 D N -2.060 118.254 120.400 -0.144 0.000 2.178 99 D HA -0.152 4.450 4.640 -0.063 0.000 0.202 99 D C 0.383 176.286 176.300 -0.661 0.000 0.974 99 D CA 2.711 56.580 54.000 -0.217 0.000 0.841 99 D CB 0.220 41.028 40.800 0.014 0.000 0.953 99 D HN -0.382 7.889 8.370 -0.107 0.035 0.478 100 I N 0.314 120.346 120.570 -0.896 0.000 2.598 100 I HA -0.100 3.129 4.170 -1.568 0.000 0.284 100 I C -1.596 174.383 176.117 -0.231 0.000 1.140 100 I CA -1.717 59.061 61.300 -0.869 0.000 1.420 100 I CB -1.027 36.680 38.000 -0.487 0.000 1.387 100 I HN -0.080 7.612 8.210 -0.621 0.145 0.553 101 P HA 0.010 4.463 4.420 0.055 0.000 0.286 101 P C -1.042 176.305 177.300 0.079 0.000 1.278 101 P CA -0.520 62.630 63.100 0.084 0.000 0.785 101 P CB 0.805 32.614 31.700 0.183 0.000 1.269 102 K N -0.825 119.611 120.400 0.059 0.000 2.598 102 K HA 0.089 4.337 4.320 -0.120 0.000 0.226 102 K C -1.396 175.148 176.600 -0.093 0.000 1.156 102 K CA -0.225 56.050 56.287 -0.020 0.000 1.122 102 K CB -1.409 31.140 32.500 0.082 0.000 1.739 102 K HN 0.216 8.509 8.250 0.070 0.000 0.472 103 I N 1.068 121.561 120.570 -0.129 0.000 5.119 103 I HA -0.056 4.049 4.170 -0.108 0.000 0.327 103 I C -1.069 174.881 176.117 -0.278 0.000 1.185 103 I CA 1.113 62.366 61.300 -0.078 0.000 1.452 103 I CB 1.395 39.445 38.000 0.082 0.000 1.617 103 I HN -0.399 7.678 8.210 -0.143 0.048 0.531 104 L N 2.519 123.343 121.223 -0.665 0.000 1.961 104 L HA -0.093 2.346 4.340 -3.169 0.000 0.210 104 L C -1.263 175.096 176.870 -0.853 0.000 1.072 104 L CA 5.946 59.865 54.840 -1.534 0.000 0.749 104 L CB -2.284 39.056 42.059 -1.198 0.000 0.889 104 L HN 0.124 8.140 8.230 -0.355 0.000 0.432 105 P HA -0.251 3.924 4.420 -0.410 0.000 0.218 105 P C 1.694 178.712 177.300 -0.469 0.000 1.147 105 P CA 2.958 65.716 63.100 -0.570 0.000 0.827 105 P CB -0.975 30.128 31.700 -0.994 0.000 0.778 106 I N -3.268 117.026 120.570 -0.460 0.000 2.202 106 I HA -0.352 3.661 4.170 -0.261 0.000 0.242 106 I C 1.600 177.592 176.117 -0.209 0.000 1.091 106 I CA 3.467 64.595 61.300 -0.287 0.000 1.368 106 I CB -0.496 37.375 38.000 -0.215 0.000 1.058 106 I HN -0.217 7.539 8.210 -0.521 0.140 0.410 107 R N -0.709 119.650 120.500 -0.234 0.000 2.193 107 R HA -0.045 4.258 4.340 -0.061 0.000 0.213 107 R C 2.345 178.550 176.300 -0.158 0.000 1.055 107 R CA 2.103 58.126 56.100 -0.128 0.000 0.995 107 R CB -0.381 29.948 30.300 0.048 0.000 0.893 107 R HN -0.238 7.725 8.270 -0.351 0.096 0.459 108 I N 0.253 120.672 120.570 -0.250 0.000 2.133 108 I HA -0.362 3.732 4.170 -0.127 0.000 0.238 108 I C 1.909 177.973 176.117 -0.087 0.000 1.074 108 I CA 2.551 63.752 61.300 -0.164 0.000 1.342 108 I CB -0.990 36.894 38.000 -0.192 0.000 1.053 108 I HN 0.461 8.225 8.210 -0.354 0.234 0.404 109 L N -0.829 120.331 121.223 -0.105 0.000 1.976 109 L HA -0.336 3.968 4.340 -0.061 0.000 0.209 109 L C 2.446 179.200 176.870 -0.194 0.000 1.071 109 L CA 2.949 57.721 54.840 -0.113 0.000 0.746 109 L CB -1.811 40.206 42.059 -0.071 0.000 0.890 109 L HN -0.196 7.948 8.230 -0.143 0.000 0.432 110 S N -2.553 113.054 115.700 -0.154 0.000 2.419 110 S HA -0.297 4.236 4.470 -0.174 -0.167 0.235 110 S C 1.914 176.459 174.600 -0.093 0.000 1.019 110 S CA 2.775 60.893 58.200 -0.136 0.000 0.982 110 S CB -0.545 62.595 63.200 -0.100 0.000 0.789 110 S HN -0.402 7.823 8.310 -0.141 0.000 0.490 111 G N 0.006 108.775 108.800 -0.050 0.000 2.395 111 G HA2 -0.115 3.859 3.960 0.023 0.000 0.214 111 G HA3 -0.115 3.991 3.960 0.060 -0.110 0.214 111 G C 1.531 176.516 174.900 0.142 0.000 1.177 111 G CA 1.102 46.226 45.100 0.040 0.000 0.794 111 G HN -0.455 7.553 8.290 -0.073 0.238 0.532 112 L N 2.428 123.706 121.223 0.092 0.000 2.187 112 L HA -0.354 4.160 4.340 0.290 0.000 0.213 112 L C 2.895 179.852 176.870 0.145 0.000 1.100 112 L CA 2.480 57.426 54.840 0.177 0.000 0.765 112 L CB -0.363 41.778 42.059 0.137 0.000 0.904 112 L HN 0.365 8.415 8.230 0.013 0.187 0.437 113 Q N -3.025 116.745 119.800 -0.049 0.000 2.369 113 Q HA -0.239 4.055 4.340 -0.077 0.000 0.206 113 Q C 1.074 177.045 176.000 -0.048 0.000 0.963 113 Q CA 2.101 57.846 55.803 -0.097 0.000 0.894 113 Q CB -0.123 28.492 28.738 -0.204 0.000 0.965 113 Q HN -0.452 7.621 8.270 -0.110 0.131 0.475 114 E N -2.209 117.976 120.200 -0.024 0.000 2.208 114 E HA -0.202 4.049 4.350 -0.166 0.000 0.193 114 E C 0.014 176.443 176.600 -0.285 0.000 0.988 114 E CA 1.588 57.882 56.400 -0.178 0.000 0.828 114 E CB 0.655 30.190 29.700 -0.274 0.000 0.763 114 E HN -0.031 8.141 8.360 0.050 0.217 0.478 115 Y N -2.889 117.294 120.300 -0.194 0.000 2.564 115 Y HA 0.049 4.480 4.550 -0.198 0.000 0.347 115 Y C -0.217 175.662 175.900 -0.034 0.000 1.284 115 Y CA -1.346 56.623 58.100 -0.218 0.000 1.449 115 Y CB 1.512 39.572 38.460 -0.667 0.000 1.606 115 Y HN -0.764 7.561 8.280 0.305 0.139 0.594 116 E N -2.970 117.376 120.200 0.243 0.000 2.601 116 E HA 0.090 4.539 4.350 0.165 0.000 0.219 116 E C -1.162 175.578 176.600 0.232 0.000 0.964 116 E CA -0.387 56.128 56.400 0.193 0.000 1.050 116 E CB 0.715 30.495 29.700 0.133 0.000 1.068 116 E HN 0.253 8.797 8.360 0.306 0.000 0.496 117 S N 0.331 116.237 115.700 0.343 0.000 2.521 117 S HA 0.204 4.779 4.470 0.175 0.000 0.295 117 S C -1.864 172.857 174.600 0.202 0.000 1.098 117 S CA -0.661 57.687 58.200 0.247 0.000 0.999 117 S CB 1.862 65.175 63.200 0.188 0.000 1.034 117 S HN -0.322 8.289 8.310 0.502 0.000 0.483 118 N N -2.519 116.247 118.700 0.110 0.000 3.503 118 N HA -0.077 4.720 4.740 -0.041 -0.082 0.145 118 N C -1.810 173.738 175.510 0.065 0.000 1.029 118 N CA 1.004 54.103 53.050 0.082 0.000 2.824 118 N CB -0.655 37.983 38.487 0.252 0.000 1.282 118 N HN 0.319 8.761 8.380 0.103 0.000 0.780 119 A N -1.523 121.317 122.820 0.033 0.000 2.713 119 A HA 0.359 4.676 4.320 -0.004 0.000 0.296 119 A C -0.973 176.609 177.584 -0.004 0.000 1.255 119 A CA -0.521 51.524 52.037 0.012 0.000 0.955 119 A CB 0.162 19.177 19.000 0.025 0.000 1.149 119 A HN -0.080 8.088 8.150 0.030 0.000 0.538 120 T N -5.264 109.282 114.554 -0.012 0.000 2.868 120 T HA 0.046 4.477 4.350 -0.014 -0.090 0.306 120 T C -0.059 174.634 174.700 -0.012 0.000 1.224 120 T CA -2.214 59.876 62.100 -0.016 0.000 1.012 120 T CB 1.721 70.577 68.868 -0.020 0.000 1.221 120 T HN -0.803 7.367 8.240 -0.014 0.062 0.499 121 N N 2.620 121.313 118.700 -0.012 0.000 2.471 121 N HA -0.091 4.898 4.740 0.016 -0.239 0.205 121 N C -0.519 174.996 175.510 0.009 0.000 1.251 121 N CA 1.538 54.587 53.050 -0.002 0.000 0.843 121 N CB -0.736 37.734 38.487 -0.028 0.000 1.044 121 N HN 0.568 8.938 8.380 -0.018 0.000 0.461 122 E N -3.181 117.014 120.200 -0.007 0.000 3.008 122 E HA 0.141 4.492 4.350 0.000 0.000 0.131 122 E C -2.242 174.327 176.600 -0.051 0.000 0.872 122 E CA -0.267 56.125 56.400 -0.015 0.000 1.451 122 E CB 1.135 30.829 29.700 -0.010 0.000 0.975 122 E HN -0.359 7.840 8.360 -0.018 0.150 0.404 123 L N -1.537 119.640 121.223 -0.077 0.000 2.666 123 L HA 0.187 4.426 4.340 -0.168 0.000 0.184 123 L C 1.068 177.778 176.870 -0.266 0.000 1.092 123 L CA 1.410 56.155 54.840 -0.158 0.000 0.857 123 L CB 2.051 44.039 42.059 -0.118 0.000 1.281 123 L HN -0.511 7.689 8.230 -0.051 0.000 0.489 124 L N -0.290 120.838 121.223 -0.159 0.000 2.043 124 L HA -0.322 3.889 4.340 -0.215 0.000 0.212 124 L C 1.210 178.000 176.870 -0.133 0.000 1.075 124 L CA 3.391 58.154 54.840 -0.129 0.000 0.752 124 L CB -0.330 41.747 42.059 0.029 0.000 0.891 124 L HN -0.715 7.466 8.230 -0.083 0.000 0.432 125 S N -1.942 113.714 115.700 -0.073 0.000 2.420 125 S HA -0.493 3.964 4.470 -0.022 0.000 0.237 125 S C 2.091 176.633 174.600 -0.096 0.000 1.023 125 S CA 2.857 61.028 58.200 -0.048 0.000 0.991 125 S CB -0.934 62.261 63.200 -0.007 0.000 0.792 125 S HN 0.150 8.426 8.310 -0.047 0.006 0.488 126 S N 2.821 118.408 115.700 -0.187 0.000 2.344 126 S HA -0.414 3.993 4.470 -0.105 0.000 0.217 126 S C 1.714 176.214 174.600 -0.167 0.000 1.033 126 S CA 3.717 61.797 58.200 -0.199 0.000 1.017 126 S CB 0.007 63.019 63.200 -0.314 0.000 0.941 126 S HN 0.041 8.024 8.310 -0.232 0.188 0.430 127 H N 1.779 120.648 119.070 -0.334 0.000 2.422 127 H HA -0.273 3.932 4.556 -0.585 0.000 0.298 127 H C 2.618 177.833 175.328 -0.188 0.000 1.098 127 H CA 2.446 58.185 56.048 -0.516 0.000 1.315 127 H CB 0.016 29.213 29.762 -0.941 0.000 1.382 127 H HN -0.619 7.206 8.280 -0.759 0.000 0.523 128 V N -0.625 119.272 119.914 -0.028 0.000 2.332 128 V HA -0.499 3.611 4.120 -0.017 0.000 0.248 128 V C 2.014 178.094 176.094 -0.024 0.000 1.055 128 V CA 5.047 67.332 62.300 -0.025 0.000 1.038 128 V CB -0.441 31.360 31.823 -0.036 0.000 0.651 128 V HN 0.240 8.285 8.190 -0.076 0.099 0.450 129 G N -2.706 106.083 108.800 -0.018 0.000 2.408 129 G HA2 -0.209 3.745 3.960 -0.010 0.000 0.215 129 G HA3 -0.209 3.749 3.960 -0.004 0.000 0.215 129 G C 1.168 176.092 174.900 0.040 0.000 1.156 129 G CA 1.613 46.713 45.100 0.000 0.000 0.793 129 G HN -0.506 7.667 8.290 -0.033 0.097 0.535 130 Q N 1.206 121.043 119.800 0.061 0.000 2.291 130 Q HA -0.158 4.245 4.340 0.105 0.000 0.205 130 Q C 2.627 178.720 176.000 0.156 0.000 0.970 130 Q CA 2.703 58.580 55.803 0.122 0.000 0.876 130 Q CB 0.096 28.943 28.738 0.182 0.000 0.935 130 Q HN 0.132 8.358 8.270 0.036 0.065 0.455 131 I N -1.009 119.642 120.570 0.135 0.000 3.035 131 I HA -0.253 4.015 4.170 0.164 0.000 0.271 131 I C 1.618 177.791 176.117 0.094 0.000 1.190 131 I CA 2.588 63.968 61.300 0.133 0.000 1.472 131 I CB 0.072 38.143 38.000 0.119 0.000 1.116 131 I HN 0.622 8.653 8.210 0.093 0.234 0.443 132 L N 0.921 122.173 121.223 0.050 0.000 2.017 132 L HA -0.481 3.834 4.340 -0.041 0.000 0.208 132 L C 1.626 178.587 176.870 0.151 0.000 1.073 132 L CA 4.184 59.050 54.840 0.044 0.000 0.745 132 L CB -0.412 41.657 42.059 0.017 0.000 0.894 132 L HN -0.431 7.709 8.230 0.040 0.114 0.432 133 D N -2.239 118.237 120.400 0.125 0.000 2.117 133 D HA -0.285 4.448 4.640 0.155 0.000 0.198 133 D C 2.245 178.627 176.300 0.135 0.000 0.982 133 D CA 4.004 58.083 54.000 0.131 0.000 0.828 133 D CB 0.033 40.889 40.800 0.093 0.000 0.967 133 D HN -0.330 8.099 8.370 0.098 0.000 0.464 134 S N -0.434 115.339 115.700 0.121 0.000 2.481 134 S HA -0.174 4.335 4.470 0.065 0.000 0.231 134 S C 1.369 176.031 174.600 0.104 0.000 0.996 134 S CA 2.527 60.782 58.200 0.092 0.000 0.942 134 S CB -0.013 63.233 63.200 0.076 0.000 0.768 134 S HN -0.741 7.641 8.310 0.121 0.000 0.520 135 F N 4.413 124.344 119.950 -0.031 0.000 2.046 135 F HA -0.464 3.994 4.527 -0.116 0.000 0.297 135 F C 0.929 176.690 175.800 -0.065 0.000 1.123 135 F CA 3.112 61.046 58.000 -0.109 0.000 1.199 135 F CB -0.275 38.588 39.000 -0.230 0.000 0.972 135 F HN -0.329 7.956 8.300 0.252 0.166 0.474 136 H N -0.649 118.289 119.070 -0.221 0.000 2.319 136 H HA -0.475 3.787 4.556 -0.490 0.000 0.297 136 H C 2.269 177.472 175.328 -0.209 0.000 1.097 136 H CA 3.360 59.248 56.048 -0.266 0.000 1.285 136 H CB 0.219 29.968 29.762 -0.023 0.000 1.368 136 H HN -0.634 7.777 8.280 0.219 0.000 0.495 137 E N -3.055 117.157 120.200 0.021 0.000 2.187 137 E HA -0.379 3.942 4.350 -0.048 0.000 0.199 137 E C 2.714 179.284 176.600 -0.050 0.000 1.004 137 E CA 3.259 59.642 56.400 -0.028 0.000 0.813 137 E CB -0.553 29.139 29.700 -0.014 0.000 0.736 137 E HN -0.224 8.174 8.360 0.065 0.000 0.468 138 E N -1.359 118.777 120.200 -0.107 0.000 2.112 138 E HA -0.169 4.148 4.350 -0.055 0.000 0.190 138 E C 2.433 178.959 176.600 -0.124 0.000 0.979 138 E CA 2.582 58.911 56.400 -0.118 0.000 0.814 138 E CB -0.195 29.411 29.700 -0.158 0.000 0.762 138 E HN -0.199 7.926 8.360 -0.139 0.152 0.460 139 L N -1.302 119.769 121.223 -0.254 0.000 2.131 139 L HA -0.288 3.879 4.340 -0.289 0.000 0.210 139 L C 2.288 179.213 176.870 0.091 0.000 1.092 139 L CA 2.698 57.421 54.840 -0.194 0.000 0.759 139 L CB -0.507 41.361 42.059 -0.318 0.000 0.903 139 L HN -0.748 7.156 8.230 -0.358 0.112 0.435 140 V N -1.920 118.032 119.914 0.063 0.000 2.346 140 V HA -0.349 3.821 4.120 0.084 0.000 0.244 140 V C 2.771 178.892 176.094 0.045 0.000 1.037 140 V CA 3.297 65.630 62.300 0.054 0.000 1.029 140 V CB -0.607 31.206 31.823 -0.017 0.000 0.663 140 V HN 0.134 8.224 8.190 0.019 0.112 0.454 141 E N 0.550 120.765 120.200 0.025 0.000 2.153 141 E HA -0.332 4.012 4.350 -0.009 0.000 0.194 141 E C 2.174 178.793 176.600 0.032 0.000 0.988 141 E CA 2.642 59.049 56.400 0.012 0.000 0.811 141 E CB -0.107 29.592 29.700 -0.002 0.000 0.746 141 E HN -0.279 7.980 8.360 0.008 0.106 0.466 142 Y N -1.405 118.855 120.300 -0.067 0.000 2.421 142 Y HA -0.248 4.269 4.550 -0.055 0.000 0.292 142 Y C 1.273 177.147 175.900 -0.043 0.000 1.136 142 Y CA 1.891 59.955 58.100 -0.061 0.000 1.255 142 Y CB 0.384 38.795 38.460 -0.082 0.000 0.991 142 Y HN -0.097 8.073 8.280 0.182 0.219 0.552 143 R N 1.693 122.112 120.500 -0.135 0.000 4.031 143 R HA 0.039 4.089 4.340 -0.483 0.000 0.269 143 R C -1.094 175.112 176.300 -0.157 0.000 1.668 143 R CA -0.148 55.819 56.100 -0.221 0.000 1.432 143 R CB -1.543 28.751 30.300 -0.011 0.000 1.374 143 R HN -0.528 7.614 8.270 0.075 0.173 0.681 144 N N -2.001 116.591 118.700 -0.181 0.000 2.706 144 N HA 0.081 4.755 4.740 -0.110 0.000 0.219 144 N C -0.550 174.895 175.510 -0.108 0.000 1.336 144 N CA 0.623 53.604 53.050 -0.115 0.000 1.663 144 N CB 1.167 39.612 38.487 -0.070 0.000 1.373 144 N HN -0.498 7.638 8.380 -0.250 0.095 0.619 145 Q N -0.894 118.817 119.800 -0.147 0.000 2.394 145 Q HA 0.078 4.370 4.340 -0.079 0.000 0.218 145 Q C 0.503 176.448 176.000 -0.092 0.000 0.907 145 Q CA 1.765 57.503 55.803 -0.109 0.000 0.919 145 Q CB 1.518 30.186 28.738 -0.117 0.000 1.051 145 Q HN 0.010 8.151 8.270 -0.215 0.000 0.538 146 T N -2.109 112.378 114.554 -0.111 0.000 4.381 146 T HA 0.152 4.464 4.350 -0.065 0.000 0.309 146 T C -0.913 173.737 174.700 -0.084 0.000 0.912 146 T CA 0.256 62.306 62.100 -0.082 0.000 0.976 146 T CB 0.288 69.115 68.868 -0.069 0.000 1.051 146 T HN -0.255 7.894 8.240 -0.150 0.000 0.447 147 L N 0.467 121.634 121.223 -0.093 0.000 2.332 147 L HA 0.349 4.645 4.340 -0.072 0.000 0.269 147 L C 0.650 177.486 176.870 -0.057 0.000 1.016 147 L CA -0.945 53.847 54.840 -0.080 0.000 0.809 147 L CB 0.936 42.934 42.059 -0.102 0.000 1.280 147 L HN -0.590 7.581 8.230 -0.099 0.000 0.447 148 N N -0.065 118.608 118.700 -0.044 0.000 2.124 148 N HA -0.016 4.705 4.740 -0.032 0.000 0.189 148 N C -0.140 175.351 175.510 -0.032 0.000 1.050 148 N CA 1.660 54.690 53.050 -0.033 0.000 0.848 148 N CB 0.675 39.146 38.487 -0.026 0.000 1.027 148 N HN 0.277 8.631 8.380 -0.044 0.000 0.435 149 S N 0.000 115.682 115.700 -0.030 0.000 2.498 149 S HA 0.000 4.452 4.470 -0.030 0.000 0.327 149 S CA 0.000 58.184 58.200 -0.027 0.000 1.107 149 S CB 0.000 63.188 63.200 -0.021 0.000 0.593 149 S HN 0.000 8.292 8.310 -0.030 0.000 0.517