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 2p0q_1_A DATA FIRST_RESID 1 DATA SEQUENCE MASVERDETR EHRIETEIIV DAEDKEERAM GWYYYLDDTL EFPFMGKWKK DATA SEQUENCE KSRKTSTIEE KTVEVLGMAP DDECLKDMYV EVADIGGKDD DVYTAKLSDI DATA SEQUENCE EAIDVDDDTQ EAIADWLYWL ARGYKF 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 4.413 4.480 -0.111 0.000 0.227 1 M C 0.000 176.257 176.300 -0.072 0.000 1.140 1 M CA 0.000 55.247 55.300 -0.088 0.000 0.988 1 M CB 0.000 32.540 32.600 -0.100 0.000 1.302 2 A N -0.171 122.617 122.820 -0.055 0.000 2.566 2 A HA 0.376 4.678 4.320 -0.031 0.000 0.297 2 A C -1.520 176.057 177.584 -0.011 0.000 1.059 2 A CA -0.099 51.919 52.037 -0.032 0.000 0.691 2 A CB 1.921 20.901 19.000 -0.034 0.000 1.282 2 A HN -0.113 8.006 8.150 -0.051 0.000 0.401 3 S N 2.227 117.926 115.700 -0.002 0.000 2.851 3 S HA -0.149 4.322 4.470 0.002 0.000 0.227 3 S C 0.509 175.123 174.600 0.024 0.000 0.958 3 S CA 0.371 58.575 58.200 0.007 0.000 0.990 3 S CB -0.317 62.885 63.200 0.004 0.000 0.790 3 S HN 0.496 8.803 8.310 -0.005 0.000 0.509 4 V N 4.360 124.301 119.914 0.045 0.000 3.515 4 V HA -0.164 4.014 4.120 0.096 0.000 0.298 4 V C -1.378 174.758 176.094 0.070 0.000 1.206 4 V CA -0.804 61.556 62.300 0.100 0.000 1.253 4 V CB -0.597 31.322 31.823 0.161 0.000 1.035 4 V HN -0.768 7.302 8.190 0.034 0.141 0.428 5 E N 1.836 122.046 120.200 0.018 0.000 2.127 5 E HA -0.154 4.167 4.350 -0.048 0.000 0.295 5 E C 0.115 176.693 176.600 -0.038 0.000 1.155 5 E CA 0.049 56.436 56.400 -0.022 0.000 1.201 5 E CB -1.884 27.809 29.700 -0.011 0.000 1.083 5 E HN -0.326 7.920 8.360 0.021 0.127 0.472 6 R N 1.403 121.851 120.500 -0.086 0.000 2.127 6 R HA -0.186 4.153 4.340 -0.002 0.000 0.238 6 R C -0.171 176.091 176.300 -0.063 0.000 1.134 6 R CA 1.611 57.671 56.100 -0.067 0.000 0.975 6 R CB 0.096 30.330 30.300 -0.111 0.000 0.865 6 R HN -0.032 8.102 8.270 -0.140 0.052 0.447 7 D N -5.230 115.118 120.400 -0.087 0.000 2.751 7 D HA 0.033 4.654 4.640 -0.032 0.000 0.236 7 D C -0.930 175.337 176.300 -0.055 0.000 1.196 7 D CA -0.122 53.846 54.000 -0.055 0.000 0.741 7 D CB 1.819 42.590 40.800 -0.049 0.000 1.474 7 D HN -0.850 7.413 8.370 -0.124 0.032 0.452 8 E N 2.472 122.660 120.200 -0.019 0.000 2.409 8 E HA -0.299 4.050 4.350 -0.003 0.000 0.198 8 E C 1.441 178.058 176.600 0.028 0.000 1.024 8 E CA 1.855 58.259 56.400 0.007 0.000 0.861 8 E CB 0.160 29.879 29.700 0.031 0.000 0.788 8 E HN 0.407 8.761 8.360 -0.011 0.000 0.521 9 T N 2.606 117.159 114.554 -0.001 0.000 2.653 9 T HA -0.474 3.872 4.350 -0.007 0.000 0.268 9 T C 1.773 176.477 174.700 0.007 0.000 1.035 9 T CA 4.813 66.909 62.100 -0.007 0.000 1.154 9 T CB -0.242 68.606 68.868 -0.033 0.000 0.862 9 T HN 0.301 8.851 8.240 -0.019 -0.322 0.441 10 R N -1.115 119.368 120.500 -0.028 0.000 2.093 10 R HA -0.191 4.153 4.340 0.007 0.000 0.224 10 R C 2.296 178.611 176.300 0.025 0.000 1.101 10 R CA 3.479 59.572 56.100 -0.013 0.000 0.979 10 R CB -0.098 30.155 30.300 -0.078 0.000 0.877 10 R HN -0.778 7.441 8.270 -0.067 0.011 0.441 11 E N -0.743 119.472 120.200 0.025 0.000 2.085 11 E HA -0.362 4.023 4.350 0.058 0.000 0.194 11 E C 1.975 178.599 176.600 0.041 0.000 0.994 11 E CA 2.742 59.165 56.400 0.038 0.000 0.801 11 E CB -0.893 28.819 29.700 0.020 0.000 0.743 11 E HN -0.076 8.284 8.360 0.000 0.000 0.453 12 H N 0.206 119.253 119.070 -0.038 0.000 2.293 12 H HA -0.216 4.316 4.556 -0.040 0.000 0.300 12 H C 2.652 177.933 175.328 -0.079 0.000 1.082 12 H CA 3.678 59.698 56.048 -0.047 0.000 1.308 12 H CB 0.246 29.984 29.762 -0.040 0.000 1.375 12 H HN 0.154 8.523 8.280 0.148 0.000 0.495 13 R N -0.838 119.712 120.500 0.084 0.000 2.083 13 R HA -0.317 3.995 4.340 -0.047 0.000 0.237 13 R C 2.715 178.899 176.300 -0.194 0.000 1.137 13 R CA 3.766 59.828 56.100 -0.064 0.000 0.951 13 R CB -0.163 30.084 30.300 -0.089 0.000 0.851 13 R HN -0.038 8.282 8.270 0.083 0.000 0.434 14 I N 0.074 120.545 120.570 -0.164 0.000 2.091 14 I HA -0.612 3.258 4.170 -0.500 0.000 0.239 14 I C 1.406 177.406 176.117 -0.195 0.000 1.061 14 I CA 4.888 66.044 61.300 -0.240 0.000 1.317 14 I CB -0.022 37.971 38.000 -0.012 0.000 1.031 14 I HN 0.397 8.461 8.210 -0.065 0.107 0.401 15 E N -1.302 118.844 120.200 -0.089 0.000 2.150 15 E HA -0.322 3.997 4.350 -0.052 0.000 0.193 15 E C 1.900 178.446 176.600 -0.090 0.000 0.985 15 E CA 3.145 59.501 56.400 -0.074 0.000 0.814 15 E CB 0.395 30.052 29.700 -0.073 0.000 0.752 15 E HN -0.113 8.216 8.360 -0.052 0.000 0.466 16 T N -7.908 106.600 114.554 -0.076 0.000 3.054 16 T HA 0.092 4.412 4.350 -0.049 0.000 0.255 16 T C 1.066 175.728 174.700 -0.064 0.000 1.035 16 T CA 1.119 63.196 62.100 -0.038 0.000 0.941 16 T CB 0.830 69.731 68.868 0.056 0.000 1.026 16 T HN -0.102 8.107 8.240 -0.052 0.000 0.533 17 E N 0.551 120.659 120.200 -0.155 0.000 3.001 17 E HA 0.096 4.369 4.350 -0.129 0.000 0.211 17 E C 0.688 177.081 176.600 -0.346 0.000 1.026 17 E CA 0.430 56.703 56.400 -0.211 0.000 1.614 17 E CB 2.021 31.589 29.700 -0.221 0.000 1.672 17 E HN -0.378 7.866 8.360 -0.193 0.000 0.869 18 I N -1.585 118.656 120.570 -0.549 0.000 2.277 18 I HA -0.279 3.458 4.170 -0.721 0.000 0.243 18 I C 0.628 176.446 176.117 -0.498 0.000 1.094 18 I CA 3.740 64.590 61.300 -0.751 0.000 1.393 18 I CB 1.561 38.813 38.000 -1.247 0.000 1.078 18 I HN -0.229 7.664 8.210 -0.528 0.000 0.417 19 I N -7.797 112.548 120.570 -0.376 0.000 4.050 19 I HA 0.302 4.365 4.170 -0.179 0.000 0.327 19 I C 0.985 177.046 176.117 -0.094 0.000 1.473 19 I CA -0.316 60.864 61.300 -0.200 0.000 1.124 19 I CB 0.585 38.508 38.000 -0.128 0.000 1.129 19 I HN 0.015 7.998 8.210 -0.378 0.000 0.428 20 V N 3.861 123.713 119.914 -0.103 0.000 2.380 20 V HA -0.422 3.758 4.120 -0.046 -0.087 0.251 20 V C 0.629 176.708 176.094 -0.025 0.000 1.063 20 V CA 3.130 65.396 62.300 -0.056 0.000 1.055 20 V CB -0.174 31.613 31.823 -0.060 0.000 0.657 20 V HN -0.011 8.087 8.190 -0.154 0.000 0.455 21 D N -1.757 118.632 120.400 -0.018 0.000 2.347 21 D HA -0.057 4.590 4.640 0.012 0.000 0.213 21 D C -0.511 175.799 176.300 0.016 0.000 0.985 21 D CA -0.010 53.996 54.000 0.010 0.000 0.879 21 D CB 0.340 41.161 40.800 0.035 0.000 0.919 21 D HN 0.109 8.442 8.370 -0.036 0.016 0.526 22 A N -1.465 121.359 122.820 0.007 0.000 2.280 22 A HA -0.061 4.270 4.320 0.018 0.000 0.268 22 A C -0.961 176.646 177.584 0.038 0.000 1.111 22 A CA -0.332 51.718 52.037 0.022 0.000 0.814 22 A CB 1.334 20.353 19.000 0.032 0.000 1.093 22 A HN -0.534 7.416 8.150 -0.009 0.195 0.498 23 E N -2.718 117.513 120.200 0.051 0.000 2.820 23 E HA 0.079 4.461 4.350 0.054 0.000 0.210 23 E C -1.339 175.305 176.600 0.074 0.000 1.005 23 E CA 0.697 57.130 56.400 0.055 0.000 1.678 23 E CB 1.515 31.240 29.700 0.041 0.000 2.013 23 E HN 0.174 8.566 8.360 0.053 0.000 1.011 24 D N -2.325 118.119 120.400 0.074 0.000 2.566 24 D HA 0.233 4.937 4.640 0.107 0.000 0.254 24 D C 0.246 176.608 176.300 0.104 0.000 1.090 24 D CA -2.023 52.030 54.000 0.089 0.000 1.034 24 D CB 2.479 43.317 40.800 0.064 0.000 1.434 24 D HN -0.370 8.034 8.370 0.057 0.000 0.509 25 K N 0.515 120.996 120.400 0.134 0.000 2.074 25 K HA -0.410 4.094 4.320 0.306 0.000 0.209 25 K C 1.480 178.072 176.600 -0.013 0.000 1.048 25 K CA 3.414 59.805 56.287 0.174 0.000 0.926 25 K CB -0.271 32.365 32.500 0.226 0.000 0.713 25 K HN 0.321 8.649 8.250 0.129 0.000 0.444 26 E N -1.313 118.869 120.200 -0.029 0.000 2.072 26 E HA -0.259 3.992 4.350 -0.164 0.000 0.191 26 E C 2.354 178.874 176.600 -0.134 0.000 0.985 26 E CA 3.221 59.560 56.400 -0.100 0.000 0.801 26 E CB -0.291 29.384 29.700 -0.042 0.000 0.750 26 E HN 0.410 8.765 8.360 0.018 0.017 0.452 27 E N -1.419 118.742 120.200 -0.064 0.000 2.152 27 E HA -0.252 4.044 4.350 -0.090 0.000 0.192 27 E C 2.480 179.035 176.600 -0.076 0.000 0.983 27 E CA 2.068 58.431 56.400 -0.062 0.000 0.818 27 E CB -0.701 28.997 29.700 -0.004 0.000 0.758 27 E HN -0.380 7.885 8.360 -0.017 0.085 0.467 28 R N -0.246 120.248 120.500 -0.009 0.000 2.075 28 R HA -0.253 4.152 4.340 0.107 0.000 0.232 28 R C 2.290 178.589 176.300 -0.003 0.000 1.126 28 R CA 3.297 59.471 56.100 0.123 0.000 0.963 28 R CB -0.265 30.293 30.300 0.430 0.000 0.858 28 R HN 0.198 8.391 8.270 0.016 0.087 0.435 29 A N 0.499 122.988 122.820 -0.550 0.000 1.902 29 A HA -0.250 3.512 4.320 -0.929 0.000 0.217 29 A C 2.421 179.831 177.584 -0.291 0.000 1.181 29 A CA 3.153 54.694 52.037 -0.828 0.000 0.623 29 A CB -0.680 17.660 19.000 -1.099 0.000 0.818 29 A HN 0.171 7.978 8.150 -0.571 0.000 0.443 30 M N -2.183 117.225 119.600 -0.320 0.000 2.159 30 M HA -0.330 3.912 4.480 -0.398 0.000 0.263 30 M C 2.609 178.523 176.300 -0.643 0.000 1.063 30 M CA 1.776 56.764 55.300 -0.519 0.000 1.110 30 M CB -1.090 31.163 32.600 -0.578 0.000 1.374 30 M HN 0.089 8.193 8.290 -0.310 0.000 0.411 31 G N -1.211 107.398 108.800 -0.318 0.000 2.459 31 G HA2 -0.369 3.493 3.960 -0.165 0.000 0.217 31 G HA3 -0.369 3.547 3.960 -0.182 -0.064 0.217 31 G C 0.791 175.622 174.900 -0.116 0.000 1.183 31 G CA 2.106 47.084 45.100 -0.203 0.000 0.776 31 G HN 0.409 8.383 8.290 -0.228 0.180 0.552 32 W N 1.935 123.176 121.300 -0.100 0.000 2.335 32 W HA -0.358 4.312 4.660 0.017 0.000 0.311 32 W C 1.716 178.225 176.519 -0.017 0.000 1.213 32 W CA 3.566 60.880 57.345 -0.052 0.000 1.274 32 W CB -0.038 29.359 29.460 -0.105 0.000 1.148 32 W HN -0.240 8.022 8.180 0.136 0.000 0.498 33 Y N 0.773 121.097 120.300 0.040 0.000 2.128 33 Y HA -0.460 4.090 4.550 0.001 0.000 0.284 33 Y C 2.102 178.102 175.900 0.166 0.000 1.154 33 Y CA 2.621 60.728 58.100 0.011 0.000 1.149 33 Y CB -0.191 38.216 38.460 -0.088 0.000 0.976 33 Y HN 0.393 8.786 8.280 0.189 0.000 0.505 34 Y N -3.044 117.159 120.300 -0.161 0.000 2.200 34 Y HA -0.462 3.792 4.550 -0.495 0.000 0.290 34 Y C 2.303 178.146 175.900 -0.095 0.000 1.137 34 Y CA 1.095 59.051 58.100 -0.241 0.000 1.163 34 Y CB -1.351 37.057 38.460 -0.086 0.000 0.988 34 Y HN 0.316 8.529 8.280 -0.112 0.000 0.518 35 Y N 1.180 121.498 120.300 0.030 0.000 2.145 35 Y HA -0.427 4.112 4.550 -0.018 0.000 0.286 35 Y C 1.780 177.683 175.900 0.006 0.000 1.145 35 Y CA 3.562 61.654 58.100 -0.013 0.000 1.148 35 Y CB -0.081 38.332 38.460 -0.078 0.000 0.981 35 Y HN -0.137 8.301 8.280 0.263 0.000 0.507 36 L N -1.204 120.009 121.223 -0.017 0.000 2.056 36 L HA -0.417 3.798 4.340 -0.209 0.000 0.207 36 L C 1.729 178.579 176.870 -0.033 0.000 1.078 36 L CA 3.441 58.239 54.840 -0.069 0.000 0.749 36 L CB -0.820 41.265 42.059 0.044 0.000 0.901 36 L HN 0.228 8.551 8.230 0.156 0.000 0.433 37 D N -1.327 119.051 120.400 -0.037 0.000 2.178 37 D HA -0.296 4.541 4.640 0.328 0.000 0.201 37 D C 1.260 177.518 176.300 -0.071 0.000 0.980 37 D CA 3.533 57.546 54.000 0.022 0.000 0.842 37 D CB 0.152 40.811 40.800 -0.236 0.000 0.948 37 D HN 0.204 8.404 8.370 -0.103 0.107 0.472 38 D N -3.453 116.869 120.400 -0.130 0.000 2.277 38 D HA -0.072 4.483 4.640 -0.142 0.000 0.208 38 D C 1.263 177.436 176.300 -0.212 0.000 0.962 38 D CA 2.097 56.006 54.000 -0.152 0.000 0.865 38 D CB 0.625 41.364 40.800 -0.101 0.000 0.939 38 D HN -0.340 7.862 8.370 -0.117 0.097 0.510 39 T N -0.543 113.850 114.554 -0.269 0.000 3.046 39 T HA -0.033 4.167 4.350 -0.250 0.000 0.242 39 T C -0.418 174.140 174.700 -0.236 0.000 1.018 39 T CA 2.222 64.147 62.100 -0.292 0.000 1.131 39 T CB 1.830 70.407 68.868 -0.484 0.000 0.904 39 T HN -0.610 7.311 8.240 -0.261 0.162 0.459 40 L N 1.231 122.332 121.223 -0.203 0.000 2.410 40 L HA -0.201 4.124 4.340 -0.026 0.000 0.273 40 L C 0.497 177.154 176.870 -0.355 0.000 1.144 40 L CA 0.638 55.423 54.840 -0.093 0.000 0.863 40 L CB -0.129 42.077 42.059 0.244 0.000 1.140 40 L HN 0.089 8.218 8.230 -0.169 0.000 0.463 41 E N 4.939 125.063 120.200 -0.128 0.000 2.351 41 E HA -0.009 4.158 4.350 -0.305 0.000 0.236 41 E C -0.451 176.202 176.600 0.089 0.000 1.341 41 E CA -0.847 55.475 56.400 -0.131 0.000 1.579 41 E CB -1.903 27.764 29.700 -0.055 0.000 1.393 41 E HN 0.073 8.413 8.360 -0.035 0.000 0.438 42 F N -1.053 119.036 119.950 0.232 0.000 2.539 42 F HA 0.024 4.660 4.527 0.066 -0.070 0.340 42 F C -0.875 174.924 175.800 -0.001 0.000 1.185 42 F CA -3.555 54.458 58.000 0.022 0.000 1.333 42 F CB -1.256 37.601 39.000 -0.239 0.000 1.152 42 F HN -0.720 7.049 8.300 -0.733 0.091 0.602 43 P HA -0.065 4.411 4.420 -0.040 -0.081 0.271 43 P C -2.136 175.254 177.300 0.150 0.000 1.218 43 P CA 0.124 63.273 63.100 0.083 0.000 0.780 43 P CB 0.823 32.546 31.700 0.038 0.000 0.901 44 F N -3.620 116.392 119.950 0.103 0.000 2.686 44 F HA 0.356 4.915 4.527 0.054 0.000 0.311 44 F C -2.383 173.452 175.800 0.059 0.000 1.128 44 F CA -2.745 55.297 58.000 0.069 0.000 0.946 44 F CB 1.216 40.257 39.000 0.068 0.000 1.336 44 F HN -0.228 7.904 8.300 -0.280 0.000 0.457 45 M N 1.323 121.155 119.600 0.386 0.000 2.250 45 M HA 0.410 5.138 4.480 0.202 -0.126 0.344 45 M C -1.165 175.359 176.300 0.374 0.000 1.150 45 M CA 0.315 55.779 55.300 0.274 0.000 1.147 45 M CB 2.262 34.960 32.600 0.164 0.000 1.498 45 M HN 0.764 9.257 8.290 0.340 0.000 0.461 46 G N 1.620 110.593 108.800 0.289 0.000 2.684 46 G HA2 0.526 4.744 3.960 0.219 0.000 0.290 46 G HA3 0.526 4.696 3.960 0.351 0.000 0.290 46 G C -3.632 171.396 174.900 0.213 0.000 1.425 46 G CA 0.065 45.328 45.100 0.272 0.000 0.822 46 G HN 0.796 9.113 8.290 0.220 0.105 0.482 47 K N 0.830 121.349 120.400 0.199 0.000 2.240 47 K HA 0.577 5.156 4.320 0.203 -0.138 0.271 47 K C -1.405 175.369 176.600 0.290 0.000 1.018 47 K CA -2.435 53.975 56.287 0.205 0.000 0.874 47 K CB 2.372 34.960 32.500 0.147 0.000 1.098 47 K HN 0.755 9.009 8.250 0.187 0.107 0.458 48 W N 9.749 131.108 121.300 0.098 0.000 2.507 48 W HA 0.300 5.168 4.660 0.108 -0.143 0.334 48 W C -1.008 175.558 176.519 0.079 0.000 1.165 48 W CA -3.494 53.910 57.345 0.098 0.000 1.460 48 W CB -0.025 29.497 29.460 0.103 0.000 1.404 48 W HN 1.074 9.488 8.180 0.389 0.000 0.435 49 K N 9.219 129.846 120.400 0.378 0.000 2.502 49 K HA -0.082 4.298 4.320 0.099 0.000 0.244 49 K C -0.716 175.991 176.600 0.179 0.000 1.249 49 K CA -1.096 55.305 56.287 0.190 0.000 1.193 49 K CB -0.937 31.657 32.500 0.156 0.000 1.674 49 K HN 0.535 9.047 8.250 0.437 0.000 0.302 50 K N 3.496 123.885 120.400 -0.018 0.000 2.395 50 K HA -0.282 4.361 4.320 0.269 -0.162 0.283 50 K C -0.131 176.475 176.600 0.010 0.000 1.068 50 K CA 0.494 56.742 56.287 -0.065 0.000 1.039 50 K CB 0.427 32.586 32.500 -0.568 0.000 0.924 50 K HN -0.488 7.601 8.250 -0.199 0.042 0.468 51 K N 8.817 129.275 120.400 0.096 0.000 2.451 51 K HA -0.068 4.450 4.320 0.037 -0.176 0.280 51 K C -0.734 175.879 176.600 0.022 0.000 1.020 51 K CA 1.429 57.749 56.287 0.056 0.000 1.008 51 K CB 0.419 32.965 32.500 0.077 0.000 0.917 51 K HN 0.336 9.101 8.250 0.185 -0.404 0.478 52 S N 4.829 120.527 115.700 -0.003 0.000 2.671 52 S HA 0.237 4.697 4.470 -0.017 0.000 0.277 52 S C -1.295 173.295 174.600 -0.017 0.000 1.165 52 S CA -0.278 57.909 58.200 -0.021 0.000 0.822 52 S CB 2.555 65.724 63.200 -0.051 0.000 1.150 52 S HN 0.536 8.749 8.310 -0.002 0.096 0.479 53 R N 0.952 121.439 120.500 -0.021 0.000 4.016 53 R HA -0.401 3.927 4.340 -0.021 0.000 0.385 53 R C -1.149 175.144 176.300 -0.013 0.000 1.158 53 R CA 1.751 57.840 56.100 -0.019 0.000 1.117 53 R CB -0.965 29.322 30.300 -0.021 0.000 1.635 53 R HN 0.616 8.869 8.270 -0.027 0.000 0.560 54 K N -5.945 114.449 120.400 -0.010 0.000 3.020 54 K HA -0.310 4.007 4.320 -0.006 0.000 0.266 54 K C -0.359 176.235 176.600 -0.009 0.000 1.067 54 K CA 1.511 57.793 56.287 -0.008 0.000 0.780 54 K CB -1.721 30.773 32.500 -0.009 0.000 1.220 54 K HN 0.209 8.370 8.250 -0.008 0.084 0.483 55 T N -5.404 109.144 114.554 -0.009 0.000 3.275 55 T HA 0.062 4.406 4.350 -0.010 0.000 0.298 55 T C -0.025 174.671 174.700 -0.007 0.000 0.988 55 T CA -0.911 61.184 62.100 -0.009 0.000 0.936 55 T CB 0.643 69.505 68.868 -0.010 0.000 1.159 55 T HN -0.542 7.639 8.240 -0.009 0.054 0.519 56 S N 0.298 115.995 115.700 -0.005 0.000 3.581 56 S HA -0.341 4.132 4.470 0.005 0.000 0.354 56 S C -0.171 174.428 174.600 -0.001 0.000 1.059 56 S CA 1.079 59.279 58.200 -0.000 0.000 1.060 56 S CB -1.316 61.883 63.200 -0.002 0.000 0.908 56 S HN 0.085 8.392 8.310 -0.004 0.000 0.475 57 T N 1.074 115.625 114.554 -0.005 0.000 2.900 57 T HA -0.151 4.194 4.350 -0.007 0.000 0.307 57 T C -1.096 173.599 174.700 -0.008 0.000 1.065 57 T CA 1.504 63.598 62.100 -0.009 0.000 1.105 57 T CB 1.061 69.919 68.868 -0.016 0.000 0.979 57 T HN -0.447 7.781 8.240 -0.007 0.007 0.544 58 I N 3.860 124.425 120.570 -0.008 0.000 2.405 58 I HA 0.193 4.530 4.170 -0.002 -0.169 0.280 58 I C -0.490 175.611 176.117 -0.028 0.000 1.027 58 I CA -1.896 59.401 61.300 -0.005 0.000 1.161 58 I CB -0.183 37.825 38.000 0.014 0.000 1.300 58 I HN 0.245 8.450 8.210 -0.009 0.000 0.463 59 E N 9.075 129.237 120.200 -0.063 0.000 1.861 59 E HA 0.073 4.381 4.350 -0.071 0.000 0.263 59 E C -0.689 175.841 176.600 -0.118 0.000 1.137 59 E CA -1.696 54.645 56.400 -0.098 0.000 0.944 59 E CB -1.334 28.280 29.700 -0.144 0.000 1.092 59 E HN 0.331 8.649 8.360 -0.069 0.000 0.420 60 E N 3.200 123.368 120.200 -0.053 0.000 2.404 60 E HA -0.025 4.515 4.350 -0.004 -0.192 0.261 60 E C -0.274 176.304 176.600 -0.037 0.000 1.074 60 E CA -0.214 56.175 56.400 -0.019 0.000 0.917 60 E CB 1.101 30.816 29.700 0.025 0.000 0.965 60 E HN -0.270 8.070 8.360 -0.034 0.000 0.433 61 K N 3.324 123.732 120.400 0.014 0.000 2.542 61 K HA 0.230 4.564 4.320 0.023 0.000 0.259 61 K C -1.860 174.823 176.600 0.137 0.000 0.932 61 K CA -0.958 55.354 56.287 0.042 0.000 0.820 61 K CB 3.467 35.949 32.500 -0.029 0.000 1.345 61 K HN 0.518 8.814 8.250 0.076 0.000 0.432 62 T N 7.078 121.704 114.554 0.121 0.000 2.744 62 T HA 0.430 4.869 4.350 0.148 0.000 0.291 62 T C -0.813 173.975 174.700 0.147 0.000 0.957 62 T CA 0.467 62.644 62.100 0.129 0.000 1.002 62 T CB 0.266 69.188 68.868 0.089 0.000 0.919 62 T HN 0.461 8.756 8.240 0.092 0.000 0.468 63 V N 1.237 121.252 119.914 0.169 0.000 3.130 63 V HA 0.880 5.220 4.120 0.127 -0.144 0.310 63 V C -2.569 173.592 176.094 0.112 0.000 1.158 63 V CA -3.334 59.059 62.300 0.155 0.000 1.029 63 V CB 4.286 36.246 31.823 0.229 0.000 1.057 63 V HN 0.988 9.286 8.190 0.179 0.000 0.436 64 E N 2.148 122.383 120.200 0.059 0.000 2.114 64 E HA 0.456 4.963 4.350 0.066 -0.117 0.266 64 E C -0.679 175.891 176.600 -0.050 0.000 0.896 64 E CA -2.285 54.131 56.400 0.027 0.000 0.750 64 E CB 2.581 32.291 29.700 0.016 0.000 1.121 64 E HN 0.428 8.814 8.360 0.043 0.000 0.413 65 V N 5.491 125.323 119.914 -0.137 0.000 2.715 65 V HA 0.118 4.243 4.120 -0.227 -0.141 0.299 65 V C -1.108 174.815 176.094 -0.285 0.000 1.054 65 V CA 0.142 62.259 62.300 -0.305 0.000 1.077 65 V CB 0.901 32.358 31.823 -0.610 0.000 0.972 65 V HN 1.063 9.192 8.190 -0.101 0.000 0.484 66 L N 5.581 126.644 121.223 -0.267 0.000 2.470 66 L HA 0.382 4.640 4.340 -0.135 0.000 0.219 66 L C 0.344 177.029 176.870 -0.308 0.000 1.071 66 L CA -0.399 54.317 54.840 -0.206 0.000 0.850 66 L CB -0.361 41.603 42.059 -0.158 0.000 1.040 66 L HN 0.911 8.866 8.230 -0.278 0.109 0.475 67 G N -3.881 104.585 108.800 -0.557 0.000 2.321 67 G HA2 -0.083 2.595 3.960 -2.136 0.000 0.298 67 G HA3 -0.083 3.262 3.960 -1.025 0.000 0.298 67 G C -2.429 171.955 174.900 -0.859 0.000 1.385 67 G CA 0.054 44.451 45.100 -1.171 0.000 0.856 67 G HN -0.992 7.008 8.290 -0.484 0.000 0.584 68 M N -0.227 118.804 119.600 -0.949 0.000 2.245 68 M HA -0.075 4.371 4.480 -0.262 -0.123 0.330 68 M C 0.269 176.447 176.300 -0.205 0.000 1.098 68 M CA 1.630 56.725 55.300 -0.342 0.000 1.172 68 M CB 0.643 33.211 32.600 -0.053 0.000 1.467 68 M HN 0.381 7.693 8.290 -1.630 0.000 0.454 69 A N 3.079 125.838 122.820 -0.102 0.000 2.409 69 A HA 0.101 4.347 4.320 -0.124 0.000 0.246 69 A C -1.745 175.793 177.584 -0.077 0.000 1.099 69 A CA -0.950 51.030 52.037 -0.094 0.000 0.789 69 A CB -1.346 17.608 19.000 -0.077 0.000 1.053 69 A HN 0.193 8.198 8.150 -0.054 0.112 0.503 70 P HA -0.198 4.205 4.420 -0.030 0.000 0.269 70 P C 0.612 177.751 177.300 -0.267 0.000 1.211 70 P CA 0.036 63.074 63.100 -0.102 0.000 0.781 70 P CB 0.534 32.183 31.700 -0.085 0.000 0.877 71 D N 0.024 120.228 120.400 -0.327 0.000 2.182 71 D HA -0.473 3.378 4.640 -1.316 0.000 0.201 71 D C 0.750 176.861 176.300 -0.316 0.000 0.986 71 D CA 3.768 57.423 54.000 -0.574 0.000 0.847 71 D CB -0.046 40.641 40.800 -0.189 0.000 0.942 71 D HN 0.508 8.811 8.370 -0.112 0.000 0.467 72 D N -1.021 119.277 120.400 -0.170 0.000 2.178 72 D HA -0.226 4.361 4.640 -0.090 0.000 0.201 72 D C 1.698 177.940 176.300 -0.097 0.000 0.980 72 D CA 2.905 56.841 54.000 -0.107 0.000 0.842 72 D CB 0.098 40.854 40.800 -0.073 0.000 0.948 72 D HN 0.020 8.288 8.370 -0.138 0.019 0.472 73 E N -0.345 119.784 120.200 -0.118 0.000 2.086 73 E HA -0.107 4.218 4.350 -0.041 0.000 0.190 73 E C 2.313 178.969 176.600 0.094 0.000 0.975 73 E CA 2.528 58.897 56.400 -0.052 0.000 0.813 73 E CB -0.014 29.586 29.700 -0.167 0.000 0.768 73 E HN -0.359 7.758 8.360 -0.161 0.147 0.457 74 C N -0.347 118.880 119.300 -0.122 0.000 2.511 74 C HA 0.008 4.740 4.460 0.004 -0.269 0.277 74 C C 0.374 175.240 174.990 -0.208 0.000 1.451 74 C CA 2.899 61.794 59.018 -0.204 0.000 1.735 74 C CB -0.532 26.835 27.740 -0.622 0.000 1.704 74 C HN 0.092 8.100 8.230 -0.271 0.059 0.571 75 L N -2.609 118.523 121.223 -0.153 0.000 2.418 75 L HA -0.186 4.011 4.340 -0.239 0.000 0.218 75 L C 0.509 177.347 176.870 -0.054 0.000 1.125 75 L CA 1.652 56.404 54.840 -0.146 0.000 0.835 75 L CB -0.251 41.749 42.059 -0.098 0.000 0.953 75 L HN -0.592 7.472 8.230 -0.114 0.098 0.454 76 K N -3.332 117.132 120.400 0.107 0.000 2.367 76 K HA 0.087 4.534 4.320 0.212 0.000 0.198 76 K C -0.291 176.523 176.600 0.357 0.000 1.132 76 K CA 0.889 57.321 56.287 0.242 0.000 0.941 76 K CB 1.680 34.340 32.500 0.267 0.000 1.052 76 K HN -0.270 7.894 8.250 0.134 0.166 0.507 77 D N -3.412 117.123 120.400 0.226 0.000 2.692 77 D HA 0.188 5.184 4.640 0.594 0.000 0.290 77 D C -2.263 173.874 176.300 -0.271 0.000 1.281 77 D CA -0.900 53.129 54.000 0.048 0.000 0.804 77 D CB 2.993 43.553 40.800 -0.401 0.000 1.331 77 D HN -0.688 7.824 8.370 0.236 0.000 0.432 78 M N 0.545 119.967 119.600 -0.296 0.000 2.162 78 M HA 0.107 4.409 4.480 -0.296 0.000 0.356 78 M C -1.333 174.693 176.300 -0.456 0.000 1.303 78 M CA -0.154 54.859 55.300 -0.479 0.000 1.116 78 M CB -1.237 30.718 32.600 -1.074 0.000 1.632 78 M HN 0.546 8.836 8.290 -0.000 0.000 0.469 79 Y N 1.585 121.809 120.300 -0.127 0.000 2.581 79 Y HA 0.732 5.342 4.550 -0.135 -0.142 0.345 79 Y C -0.548 175.247 175.900 -0.175 0.000 1.036 79 Y CA -1.327 56.693 58.100 -0.135 0.000 1.042 79 Y CB 4.407 42.801 38.460 -0.110 0.000 1.289 79 Y HN -0.015 8.270 8.280 0.009 0.000 0.471 80 V N -5.704 114.186 119.914 -0.040 0.000 2.841 80 V HA 0.612 4.795 4.120 -0.195 -0.180 0.310 80 V C -1.246 174.726 176.094 -0.202 0.000 1.090 80 V CA -2.410 59.785 62.300 -0.174 0.000 0.930 80 V CB 3.625 35.319 31.823 -0.216 0.000 1.014 80 V HN 0.998 9.169 8.190 -0.032 0.000 0.425 81 E N 4.438 124.506 120.200 -0.219 0.000 2.313 81 E HA 0.518 4.946 4.350 -0.147 -0.167 0.276 81 E C -0.562 175.925 176.600 -0.188 0.000 1.031 81 E CA -0.015 56.276 56.400 -0.181 0.000 0.857 81 E CB 1.231 30.829 29.700 -0.169 0.000 1.040 81 E HN 0.449 8.647 8.360 -0.270 0.000 0.408 82 V N -1.956 117.881 119.914 -0.128 0.000 2.925 82 V HA 0.819 5.027 4.120 -0.120 -0.160 0.311 82 V C -2.534 173.523 176.094 -0.062 0.000 1.104 82 V CA -2.834 59.413 62.300 -0.088 0.000 0.954 82 V CB 4.679 36.462 31.823 -0.066 0.000 1.022 82 V HN 0.709 8.737 8.190 -0.083 0.113 0.427 83 A N 1.789 124.569 122.820 -0.068 0.000 2.318 83 A HA 0.577 4.876 4.320 -0.255 -0.131 0.317 83 A C -1.888 175.664 177.584 -0.053 0.000 1.159 83 A CA -2.229 49.731 52.037 -0.128 0.000 0.799 83 A CB 3.004 21.941 19.000 -0.106 0.000 1.194 83 A HN 0.885 8.893 8.150 -0.045 0.115 0.479 84 D N 5.789 126.126 120.400 -0.104 0.000 2.383 84 D HA 0.123 4.846 4.640 0.137 0.000 0.245 84 D C 0.794 177.105 176.300 0.019 0.000 1.263 84 D CA -1.209 52.818 54.000 0.045 0.000 0.936 84 D CB -0.357 40.527 40.800 0.140 0.000 1.053 84 D HN 0.472 8.641 8.370 -0.335 0.000 0.507 85 I N 6.395 126.990 120.570 0.042 0.000 2.454 85 I HA -0.296 3.881 4.170 0.012 0.000 0.254 85 I C 1.321 177.458 176.117 0.034 0.000 1.156 85 I CA 2.201 63.520 61.300 0.031 0.000 1.433 85 I CB -0.191 37.836 38.000 0.044 0.000 1.082 85 I HN -0.111 8.142 8.210 0.071 0.000 0.432 86 G N -3.481 105.348 108.800 0.049 0.000 3.337 86 G HA2 0.093 4.074 3.960 0.034 0.000 0.246 86 G HA3 0.093 4.081 3.960 0.047 0.000 0.246 86 G C -0.332 174.595 174.900 0.045 0.000 1.131 86 G CA -0.101 45.025 45.100 0.043 0.000 0.773 86 G HN -0.075 8.454 8.290 0.067 -0.200 0.544 87 G N -1.432 107.398 108.800 0.051 0.000 2.818 87 G HA2 0.087 4.079 3.960 0.054 0.000 0.170 87 G HA3 0.087 4.256 3.960 0.105 -0.146 0.170 87 G C -0.846 174.083 174.900 0.048 0.000 1.345 87 G CA 0.489 45.629 45.100 0.066 0.000 0.861 87 G HN -0.476 7.695 8.290 0.043 0.145 0.936 88 K N -0.730 119.670 120.400 0.001 0.000 2.890 88 K HA 0.187 4.501 4.320 -0.011 0.000 0.202 88 K C -0.664 175.910 176.600 -0.043 0.000 1.592 88 K CA -0.099 56.165 56.287 -0.039 0.000 1.197 88 K CB 2.628 35.044 32.500 -0.140 0.000 1.913 88 K HN -0.077 8.171 8.250 -0.005 0.000 0.550 89 D N -0.771 119.596 120.400 -0.055 0.000 2.997 89 D HA -0.304 4.307 4.640 -0.047 0.000 0.226 89 D C -1.065 175.206 176.300 -0.049 0.000 1.189 89 D CA 1.946 55.921 54.000 -0.042 0.000 0.834 89 D CB -0.750 40.041 40.800 -0.016 0.000 1.105 89 D HN 0.211 8.436 8.370 -0.067 0.106 0.415 90 D N -5.011 115.347 120.400 -0.070 0.000 2.557 90 D HA 0.076 4.686 4.640 -0.049 0.000 0.317 90 D C -1.432 174.822 176.300 -0.076 0.000 1.403 90 D CA 0.160 54.126 54.000 -0.057 0.000 0.886 90 D CB 1.134 41.913 40.800 -0.035 0.000 1.363 90 D HN -0.035 8.210 8.370 -0.095 0.068 0.458 91 D N -1.665 118.656 120.400 -0.131 0.000 2.599 91 D HA 0.242 4.818 4.640 -0.106 0.000 0.252 91 D C -2.214 173.916 176.300 -0.283 0.000 1.232 91 D CA -0.838 53.065 54.000 -0.162 0.000 0.819 91 D CB 2.411 43.131 40.800 -0.134 0.000 1.401 91 D HN -0.496 7.778 8.370 -0.160 0.000 0.429 92 V N -0.494 119.272 119.914 -0.247 0.000 2.735 92 V HA 0.436 4.521 4.120 -0.305 -0.148 0.310 92 V C -0.837 175.201 176.094 -0.092 0.000 1.061 92 V CA -1.397 60.768 62.300 -0.224 0.000 0.913 92 V CB 2.578 34.334 31.823 -0.111 0.000 1.005 92 V HN 0.075 8.179 8.190 -0.144 0.000 0.428 93 Y N 4.816 125.130 120.300 0.023 0.000 2.753 93 Y HA 0.380 4.949 4.550 0.032 0.000 0.324 93 Y C -1.069 174.796 175.900 -0.057 0.000 1.147 93 Y CA -2.586 55.538 58.100 0.041 0.000 1.173 93 Y CB 2.269 40.847 38.460 0.196 0.000 1.361 93 Y HN 1.092 9.241 8.280 -0.039 0.107 0.545 94 T N 1.247 115.853 114.554 0.087 0.000 2.861 94 T HA 0.733 5.172 4.350 -0.160 -0.185 0.287 94 T C -1.252 173.260 174.700 -0.314 0.000 1.003 94 T CA -1.165 60.859 62.100 -0.126 0.000 0.977 94 T CB 1.776 70.552 68.868 -0.152 0.000 0.996 94 T HN 0.115 8.463 8.240 0.179 0.000 0.448 95 A N 4.964 127.478 122.820 -0.510 0.000 2.454 95 A HA 0.450 4.266 4.320 -0.839 0.000 0.302 95 A C -2.196 175.250 177.584 -0.230 0.000 1.079 95 A CA -1.604 49.912 52.037 -0.869 0.000 0.731 95 A CB 2.669 20.569 19.000 -1.833 0.000 1.299 95 A HN 0.866 8.800 8.150 -0.360 0.000 0.413 96 K N 0.951 121.318 120.400 -0.055 0.000 2.350 96 K HA -0.059 4.425 4.320 0.044 -0.138 0.279 96 K C 1.521 178.097 176.600 -0.039 0.000 1.027 96 K CA 0.049 56.359 56.287 0.039 0.000 0.969 96 K CB 0.138 32.705 32.500 0.111 0.000 0.954 96 K HN 0.380 8.570 8.250 -0.100 0.000 0.474 97 L N 5.963 127.157 121.223 -0.049 0.000 2.191 97 L HA -0.286 4.045 4.340 -0.014 0.000 0.212 97 L C 1.120 178.108 176.870 0.197 0.000 1.103 97 L CA 2.385 57.217 54.840 -0.013 0.000 0.769 97 L CB 0.163 42.084 42.059 -0.230 0.000 0.908 97 L HN 0.606 8.643 8.230 -0.120 0.121 0.438 98 S N -1.284 114.629 115.700 0.354 0.000 2.469 98 S HA -0.186 4.555 4.470 0.452 0.000 0.238 98 S C 0.101 174.839 174.600 0.230 0.000 0.998 98 S CA 2.308 60.738 58.200 0.384 0.000 0.957 98 S CB -0.148 63.278 63.200 0.376 0.000 0.764 98 S HN 0.121 8.598 8.310 0.309 0.019 0.514 99 D N -1.488 119.037 120.400 0.208 0.000 2.479 99 D HA 0.260 5.047 4.640 0.245 0.000 0.218 99 D C -2.143 174.320 176.300 0.272 0.000 1.177 99 D CA 0.129 54.289 54.000 0.268 0.000 0.830 99 D CB 1.204 42.255 40.800 0.419 0.000 1.014 99 D HN -0.266 8.007 8.370 0.159 0.193 0.503 100 I N -1.776 118.901 120.570 0.178 0.000 2.562 100 I HA 0.581 5.065 4.170 0.224 -0.180 0.301 100 I C -1.022 175.203 176.117 0.180 0.000 1.003 100 I CA -2.232 59.173 61.300 0.176 0.000 1.127 100 I CB 2.999 41.066 38.000 0.113 0.000 1.304 100 I HN -0.476 7.669 8.210 0.170 0.167 0.446 101 E N 5.385 125.693 120.200 0.178 0.000 2.279 101 E HA 0.258 4.674 4.350 0.109 0.000 0.252 101 E C -1.779 174.895 176.600 0.124 0.000 0.894 101 E CA -2.116 54.361 56.400 0.129 0.000 0.785 101 E CB 3.065 32.829 29.700 0.107 0.000 1.237 101 E HN 0.552 9.034 8.360 0.204 0.000 0.418 102 A N 6.306 129.164 122.820 0.063 0.000 2.425 102 A HA -0.018 4.395 4.320 0.155 0.000 0.242 102 A C -0.866 176.682 177.584 -0.062 0.000 1.077 102 A CA 0.057 52.063 52.037 -0.051 0.000 0.781 102 A CB 0.772 19.442 19.000 -0.550 0.000 1.020 102 A HN 0.453 8.625 8.150 0.037 0.000 0.494 103 I N 2.522 123.073 120.570 -0.031 0.000 2.465 103 I HA 0.053 4.216 4.170 -0.012 0.000 0.291 103 I C -0.906 175.190 176.117 -0.035 0.000 1.014 103 I CA -0.314 60.984 61.300 -0.003 0.000 1.093 103 I CB 2.656 40.692 38.000 0.060 0.000 1.267 103 I HN 0.262 8.395 8.210 0.035 0.097 0.431 104 D N 3.872 124.249 120.400 -0.039 0.000 2.751 104 D HA -0.303 4.317 4.640 -0.033 0.000 0.233 104 D C -1.202 175.058 176.300 -0.065 0.000 1.149 104 D CA 0.809 54.789 54.000 -0.034 0.000 0.682 104 D CB -0.536 40.264 40.800 0.001 0.000 1.068 104 D HN 0.380 8.733 8.370 -0.029 0.000 0.429 105 V N -6.770 113.056 119.914 -0.145 0.000 3.262 105 V HA 0.142 4.179 4.120 -0.139 0.000 0.313 105 V C -0.677 175.343 176.094 -0.124 0.000 1.070 105 V CA -1.462 60.720 62.300 -0.197 0.000 1.049 105 V CB 0.887 32.437 31.823 -0.455 0.000 1.157 105 V HN -0.609 7.474 8.190 -0.159 0.011 0.454 106 D N -0.203 120.131 120.400 -0.111 0.000 2.361 106 D HA -0.046 4.560 4.640 -0.058 0.000 0.239 106 D C 0.701 176.956 176.300 -0.076 0.000 1.200 106 D CA 0.512 54.466 54.000 -0.076 0.000 0.915 106 D CB 2.503 43.263 40.800 -0.067 0.000 1.170 106 D HN -0.005 8.289 8.370 -0.127 0.000 0.444 107 D N 1.395 121.766 120.400 -0.048 0.000 2.149 107 D HA -0.314 4.311 4.640 -0.026 0.000 0.198 107 D C 1.554 177.838 176.300 -0.028 0.000 0.990 107 D CA 3.139 57.121 54.000 -0.030 0.000 0.839 107 D CB 0.200 40.991 40.800 -0.015 0.000 0.948 107 D HN 0.347 8.692 8.370 -0.042 0.000 0.460 108 D N -2.479 117.896 120.400 -0.042 0.000 2.183 108 D HA -0.217 4.410 4.640 -0.022 0.000 0.203 108 D C 2.069 178.329 176.300 -0.067 0.000 0.969 108 D CA 3.221 57.192 54.000 -0.048 0.000 0.842 108 D CB 0.073 40.834 40.800 -0.066 0.000 0.957 108 D HN 0.007 8.725 8.370 -0.048 -0.376 0.484 109 T N 2.608 117.110 114.554 -0.088 0.000 2.737 109 T HA -0.363 3.941 4.350 -0.077 0.000 0.265 109 T C 1.576 176.227 174.700 -0.083 0.000 1.038 109 T CA 4.623 66.661 62.100 -0.103 0.000 1.144 109 T CB -0.099 68.664 68.868 -0.174 0.000 0.866 109 T HN -0.872 7.193 8.240 -0.091 0.121 0.434 110 Q N 0.849 120.597 119.800 -0.087 0.000 2.124 110 Q HA -0.322 3.980 4.340 -0.063 0.000 0.202 110 Q C 2.304 178.327 176.000 0.038 0.000 0.977 110 Q CA 3.065 58.843 55.803 -0.041 0.000 0.850 110 Q CB -0.441 28.272 28.738 -0.042 0.000 0.901 110 Q HN -0.013 8.197 8.270 -0.099 0.000 0.429 111 E N -0.533 119.697 120.200 0.050 0.000 2.038 111 E HA -0.364 4.069 4.350 0.138 0.000 0.195 111 E C 2.075 178.784 176.600 0.181 0.000 1.000 111 E CA 3.105 59.574 56.400 0.114 0.000 0.803 111 E CB -0.415 29.340 29.700 0.092 0.000 0.750 111 E HN 0.244 8.503 8.360 0.015 0.110 0.448 112 A N -0.693 122.205 122.820 0.129 0.000 1.908 112 A HA -0.245 4.280 4.320 0.341 0.000 0.218 112 A C 2.534 180.290 177.584 0.287 0.000 1.181 112 A CA 3.060 55.217 52.037 0.199 0.000 0.627 112 A CB -0.729 18.273 19.000 0.004 0.000 0.818 112 A HN -0.395 7.782 8.150 0.044 0.000 0.445 113 I N -1.450 119.237 120.570 0.196 0.000 2.163 113 I HA -0.576 3.752 4.170 0.264 0.000 0.240 113 I C 1.778 178.040 176.117 0.242 0.000 1.081 113 I CA 3.942 65.371 61.300 0.215 0.000 1.353 113 I CB -0.146 37.926 38.000 0.120 0.000 1.054 113 I HN -0.406 7.868 8.210 0.120 0.008 0.407 114 A N -0.692 122.245 122.820 0.196 0.000 1.883 114 A HA -0.468 3.887 4.320 0.057 0.000 0.217 114 A C 1.759 179.538 177.584 0.325 0.000 1.186 114 A CA 3.490 55.636 52.037 0.181 0.000 0.624 114 A CB -1.226 17.903 19.000 0.214 0.000 0.822 114 A HN 0.435 8.686 8.150 0.169 0.000 0.444 115 D N -1.480 119.197 120.400 0.461 0.000 2.123 115 D HA -0.267 4.797 4.640 0.706 0.000 0.196 115 D C 1.757 178.419 176.300 0.604 0.000 0.992 115 D CA 3.930 58.293 54.000 0.604 0.000 0.833 115 D CB 0.227 41.369 40.800 0.569 0.000 0.954 115 D HN -0.045 8.559 8.370 0.390 0.000 0.455 116 W N 0.316 121.766 121.300 0.250 0.000 2.388 116 W HA -0.294 4.097 4.660 -0.448 0.000 0.294 116 W C 1.831 178.323 176.519 -0.044 0.000 1.212 116 W CA 3.059 60.347 57.345 -0.095 0.000 1.271 116 W CB 0.405 29.775 29.460 -0.150 0.000 1.126 116 W HN -0.376 8.056 8.180 0.578 0.095 0.535 117 L N -2.153 119.049 121.223 -0.035 0.000 2.141 117 L HA -0.511 3.669 4.340 -0.266 0.000 0.209 117 L C 2.139 178.840 176.870 -0.282 0.000 1.094 117 L CA 3.259 57.972 54.840 -0.211 0.000 0.763 117 L CB -0.616 41.336 42.059 -0.180 0.000 0.908 117 L HN -0.045 8.173 8.230 0.140 0.096 0.437 118 Y N -1.749 118.545 120.300 -0.010 0.000 2.200 118 Y HA -0.404 4.134 4.550 -0.020 0.000 0.290 118 Y C 1.875 177.737 175.900 -0.063 0.000 1.137 118 Y CA 3.833 61.933 58.100 -0.000 0.000 1.163 118 Y CB -0.487 38.021 38.460 0.081 0.000 0.988 118 Y HN -0.382 7.917 8.280 0.031 0.000 0.518 119 W N -0.522 120.651 121.300 -0.212 0.000 2.363 119 W HA -0.400 4.099 4.660 -0.268 0.000 0.296 119 W C 0.637 176.703 176.519 -0.755 0.000 1.212 119 W CA 3.012 60.044 57.345 -0.521 0.000 1.260 119 W CB 0.272 29.221 29.460 -0.852 0.000 1.131 119 W HN -0.424 7.807 8.180 0.196 0.066 0.530 120 L N 0.139 120.995 121.223 -0.612 0.000 2.017 120 L HA -0.402 3.732 4.340 -0.343 0.000 0.208 120 L C 2.025 178.758 176.870 -0.228 0.000 1.073 120 L CA 3.177 57.763 54.840 -0.424 0.000 0.745 120 L CB -0.611 41.220 42.059 -0.380 0.000 0.894 120 L HN 0.265 8.001 8.230 -0.649 0.105 0.432 121 A N -1.032 121.672 122.820 -0.194 0.000 1.933 121 A HA -0.266 3.990 4.320 -0.107 0.000 0.218 121 A C 1.967 179.476 177.584 -0.125 0.000 1.175 121 A CA 2.657 54.620 52.037 -0.123 0.000 0.628 121 A CB -0.563 18.385 19.000 -0.085 0.000 0.814 121 A HN -0.084 7.940 8.150 -0.211 0.000 0.444 122 R N -3.928 116.469 120.500 -0.171 0.000 2.241 122 R HA -0.233 4.032 4.340 -0.126 0.000 0.224 122 R C 0.605 176.757 176.300 -0.247 0.000 1.101 122 R CA 0.298 56.278 56.100 -0.200 0.000 0.995 122 R CB 0.166 30.313 30.300 -0.255 0.000 0.870 122 R HN -0.025 8.063 8.270 -0.179 0.075 0.463 123 G N -2.323 106.332 108.800 -0.243 0.000 2.198 123 G HA2 -0.399 3.469 3.960 -0.153 0.000 0.257 123 G HA3 -0.399 3.451 3.960 -0.183 0.000 0.257 123 G C -0.481 174.251 174.900 -0.280 0.000 1.042 123 G CA 0.244 45.222 45.100 -0.204 0.000 0.791 123 G HN -0.453 7.533 8.290 -0.224 0.170 0.502 124 Y N -2.088 117.632 120.300 -0.966 0.000 2.500 124 Y HA -0.498 2.297 4.550 -2.924 0.000 0.064 124 Y C -1.786 173.390 175.900 -1.207 0.000 1.696 124 Y CA 1.131 58.314 58.100 -1.529 0.000 1.423 124 Y CB -0.305 37.610 38.460 -0.907 0.000 2.068 124 Y HN -0.419 7.461 8.280 -0.667 0.000 0.253 125 K N -3.438 116.242 120.400 -1.200 0.000 2.553 125 K HA 0.241 4.440 4.320 -0.201 0.000 0.205 125 K C -1.837 174.928 176.600 0.275 0.000 1.168 125 K CA -0.234 55.871 56.287 -0.303 0.000 1.043 125 K CB 1.303 33.729 32.500 -0.122 0.000 0.967 125 K HN 0.067 7.133 8.250 -1.974 0.000 0.585 126 F N 0.000 120.197 119.950 0.412 0.000 2.286 126 F HA 0.000 4.698 4.527 0.285 0.000 0.279 126 F CA 0.000 58.251 58.000 0.419 0.000 1.383 126 F CB 0.000 39.314 39.000 0.524 0.000 1.145 126 F HN 0.000 8.375 8.300 0.124 0.000 0.574