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 1gdf_1_A DATA FIRST_RESID 60 DATA SEQUENCE AVSADPNVPN VVVTRLTLVC STAPGPLELD LTGDLESFKK QSFVLKEGVE DATA SEQUENCE YRIKISFRVN REIVSGMKYI QHTYRKGVKI DKTDYMVGSY GPRAEEYEFL DATA SEQUENCE TPMEEAPKGM LARGSYNIKS RFTDDDRTDH LSWEWNLTIK KEWKD 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 60 A HA 0.000 4.321 4.320 0.002 0.000 0.244 60 A C 0.000 177.585 177.584 0.002 0.000 1.274 60 A CA 0.000 52.038 52.037 0.002 0.000 0.836 60 A CB 0.000 19.001 19.000 0.002 0.000 0.831 61 V N 1.097 121.012 119.914 0.002 0.000 2.988 61 V HA 0.419 4.540 4.120 0.001 0.000 0.356 61 V C -0.636 175.459 176.094 0.002 0.000 1.380 61 V CA 0.702 63.002 62.300 0.001 0.000 1.184 61 V CB -0.085 31.738 31.823 0.001 0.000 1.204 61 V HN 0.575 8.766 8.190 0.002 0.000 0.530 62 S N -0.117 115.584 115.700 0.003 0.000 2.558 62 S HA 0.447 4.919 4.470 0.003 0.000 0.277 62 S C -1.965 172.637 174.600 0.004 0.000 1.143 62 S CA -0.291 57.911 58.200 0.003 0.000 0.865 62 S CB 1.612 64.814 63.200 0.004 0.000 1.102 62 S HN -0.315 7.932 8.310 0.003 0.064 0.454 63 A N 3.846 126.669 122.820 0.004 0.000 2.568 63 A HA 0.193 4.516 4.320 0.005 0.000 0.287 63 A C -1.411 176.177 177.584 0.006 0.000 0.967 63 A CA 0.122 52.162 52.037 0.005 0.000 1.004 63 A CB 0.502 19.504 19.000 0.004 0.000 1.233 63 A HN 0.342 8.495 8.150 0.004 0.000 0.513 64 D N 0.581 120.985 120.400 0.007 0.000 3.763 64 D HA -0.234 4.411 4.640 0.009 0.000 0.232 64 D C -0.985 175.321 176.300 0.010 0.000 1.108 64 D CA 0.452 54.457 54.000 0.009 0.000 1.117 64 D CB -0.251 40.555 40.800 0.009 0.000 0.846 64 D HN -0.476 7.898 8.370 0.006 0.000 0.405 65 P HA -0.110 4.315 4.420 0.008 0.000 0.237 65 P C -0.628 176.680 177.300 0.014 0.000 1.178 65 P CA 0.368 63.474 63.100 0.010 0.000 0.766 65 P CB 0.831 32.536 31.700 0.008 0.000 0.876 66 N N -4.051 114.659 118.700 0.016 0.000 2.641 66 N HA -0.243 4.510 4.740 0.022 0.000 0.267 66 N C -1.073 174.452 175.510 0.026 0.000 1.087 66 N CA 0.379 53.442 53.050 0.022 0.000 0.731 66 N CB -0.186 38.314 38.487 0.022 0.000 0.886 66 N HN -0.314 8.005 8.380 0.015 0.070 0.547 67 V N -2.923 117.007 119.914 0.026 0.000 2.452 67 V HA 0.034 4.169 4.120 0.026 0.000 0.286 67 V C -1.391 174.727 176.094 0.041 0.000 0.995 67 V CA -1.568 60.750 62.300 0.029 0.000 1.116 67 V CB -0.943 30.896 31.823 0.027 0.000 0.954 67 V HN -0.183 8.020 8.190 0.023 0.000 0.473 68 P HA 0.180 4.642 4.420 0.071 0.000 0.274 68 P C -0.495 176.847 177.300 0.070 0.000 1.246 68 P CA -0.623 62.517 63.100 0.065 0.000 0.795 68 P CB 0.904 32.646 31.700 0.070 0.000 1.006 69 N N -0.428 118.325 118.700 0.088 0.000 2.244 69 N HA -0.113 4.672 4.740 0.075 0.000 0.189 69 N C -0.980 174.562 175.510 0.053 0.000 1.047 69 N CA 1.736 54.834 53.050 0.080 0.000 0.870 69 N CB 0.644 39.196 38.487 0.108 0.000 1.041 69 N HN 0.477 8.923 8.380 0.110 0.000 0.448 70 V N -0.765 119.131 119.914 -0.030 0.000 2.525 70 V HA 0.723 5.161 4.120 0.071 -0.276 0.299 70 V C -1.531 174.521 176.094 -0.070 0.000 1.034 70 V CA -1.355 60.864 62.300 -0.135 0.000 0.863 70 V CB 2.164 33.647 31.823 -0.567 0.000 0.999 70 V HN -0.360 7.838 8.190 0.013 0.000 0.423 71 V N 5.532 125.523 119.914 0.128 0.000 2.888 71 V HA 0.235 4.516 4.120 0.269 0.000 0.309 71 V C -1.353 174.779 176.094 0.064 0.000 1.114 71 V CA -2.284 60.110 62.300 0.157 0.000 0.940 71 V CB 4.976 36.852 31.823 0.090 0.000 1.021 71 V HN -0.311 7.982 8.190 0.171 0.000 0.426 72 V N 5.353 125.157 119.914 -0.184 0.000 2.420 72 V HA -0.098 3.862 4.120 -0.495 -0.137 0.274 72 V C 0.847 176.763 176.094 -0.296 0.000 1.003 72 V CA 0.949 62.951 62.300 -0.496 0.000 1.092 72 V CB -1.248 30.032 31.823 -0.905 0.000 1.002 72 V HN 0.460 8.587 8.190 -0.105 0.000 0.473 73 T N 5.563 120.018 114.554 -0.166 0.000 2.732 73 T HA -0.169 4.108 4.350 -0.122 0.000 0.261 73 T C 0.010 174.601 174.700 -0.181 0.000 1.040 73 T CA 2.073 64.090 62.100 -0.139 0.000 1.145 73 T CB 0.930 69.741 68.868 -0.094 0.000 0.866 73 T HN 0.699 8.777 8.240 -0.083 0.112 0.427 74 R N -2.665 117.717 120.500 -0.196 0.000 2.781 74 R HA 0.684 5.049 4.340 -0.198 -0.143 0.269 74 R C -2.777 173.386 176.300 -0.228 0.000 1.025 74 R CA -1.173 54.813 56.100 -0.191 0.000 0.914 74 R CB 5.132 35.359 30.300 -0.121 0.000 1.236 74 R HN -0.750 7.413 8.270 -0.179 0.000 0.465 75 L N 0.585 121.681 121.223 -0.212 0.000 2.439 75 L HA 0.663 5.012 4.340 -0.190 -0.123 0.270 75 L C -2.226 174.570 176.870 -0.123 0.000 0.972 75 L CA -0.893 53.818 54.840 -0.214 0.000 0.836 75 L CB 3.673 45.522 42.059 -0.350 0.000 1.255 75 L HN 0.112 8.236 8.230 -0.176 0.000 0.404 76 T N 8.390 122.907 114.554 -0.062 0.000 2.952 76 T HA 0.634 5.220 4.350 0.011 -0.229 0.286 76 T C -1.049 173.682 174.700 0.051 0.000 1.024 76 T CA -1.567 60.534 62.100 0.001 0.000 1.029 76 T CB 2.139 71.008 68.868 0.001 0.000 1.094 76 T HN 0.689 8.788 8.240 -0.058 0.106 0.515 77 L N 3.390 124.676 121.223 0.106 0.000 2.568 77 L HA 0.432 5.064 4.340 0.191 -0.177 0.262 77 L C -1.200 175.780 176.870 0.183 0.000 0.980 77 L CA -0.306 54.638 54.840 0.174 0.000 0.882 77 L CB 2.509 44.700 42.059 0.221 0.000 1.198 77 L HN 0.023 8.308 8.230 0.093 0.000 0.425 78 V N 3.653 123.674 119.914 0.179 0.000 3.109 78 V HA 0.161 4.358 4.120 0.129 0.000 0.317 78 V C -1.053 175.176 176.094 0.226 0.000 1.074 78 V CA -1.058 61.335 62.300 0.156 0.000 1.033 78 V CB 2.382 34.265 31.823 0.100 0.000 1.111 78 V HN -0.146 8.149 8.190 0.175 0.000 0.458 79 C N -0.167 119.249 119.300 0.194 0.000 3.254 79 C HA 0.263 4.864 4.460 0.235 0.000 0.374 79 C C -0.537 174.543 174.990 0.151 0.000 1.710 79 C CA -1.517 57.641 59.018 0.234 0.000 1.149 79 C CB 2.202 30.172 27.740 0.385 0.000 2.019 79 C HN 0.188 8.500 8.230 0.136 0.000 0.427 80 S N 0.848 116.642 115.700 0.158 0.000 2.497 80 S HA 0.005 4.518 4.470 0.072 0.000 0.221 80 S C 0.222 174.869 174.600 0.078 0.000 1.037 80 S CA 1.899 60.158 58.200 0.099 0.000 0.920 80 S CB 0.554 63.812 63.200 0.096 0.000 0.800 80 S HN 0.831 9.266 8.310 0.209 0.000 0.505 81 T N -2.597 112.029 114.554 0.119 0.000 3.442 81 T HA 0.142 4.484 4.350 -0.014 0.000 0.295 81 T C -1.361 173.276 174.700 -0.105 0.000 1.007 81 T CA -1.422 60.703 62.100 0.041 0.000 0.962 81 T CB 0.424 69.361 68.868 0.114 0.000 1.187 81 T HN -0.570 7.795 8.240 0.209 0.000 0.490 82 A N 1.551 124.290 122.820 -0.135 0.000 2.264 82 A HA 0.362 3.696 4.320 -1.643 0.000 0.304 82 A C -0.391 176.836 177.584 -0.594 0.000 1.100 82 A CA -1.962 49.690 52.037 -0.643 0.000 0.839 82 A CB 0.830 19.800 19.000 -0.049 0.000 1.121 82 A HN -0.486 7.665 8.150 0.002 0.000 0.496 83 P HA -0.066 4.127 4.420 -0.378 0.000 0.222 83 P C -0.682 176.472 177.300 -0.244 0.000 1.153 83 P CA 0.573 63.416 63.100 -0.427 0.000 0.798 83 P CB 0.587 32.045 31.700 -0.403 0.000 0.796 84 G N -1.352 107.331 108.800 -0.195 0.000 2.316 84 G HA2 0.014 3.924 3.960 -0.082 0.000 0.296 84 G HA3 0.014 3.913 3.960 -0.102 0.000 0.296 84 G C -3.226 171.648 174.900 -0.044 0.000 1.399 84 G CA -0.491 44.549 45.100 -0.100 0.000 0.833 84 G HN -0.530 7.595 8.290 -0.231 0.026 0.565 85 P HA 0.062 4.684 4.420 0.056 -0.168 0.271 85 P C -1.051 176.247 177.300 -0.003 0.000 1.380 85 P CA -0.550 62.559 63.100 0.015 0.000 0.992 85 P CB -0.263 31.442 31.700 0.008 0.000 1.230 86 L N 4.887 126.118 121.223 0.013 0.000 2.534 86 L HA -0.109 4.147 4.340 -0.139 0.000 0.271 86 L C -0.071 176.830 176.870 0.051 0.000 1.178 86 L CA 0.562 55.370 54.840 -0.055 0.000 0.907 86 L CB 0.160 42.103 42.059 -0.194 0.000 1.164 86 L HN -0.222 8.046 8.230 0.063 0.000 0.482 87 E N 3.459 123.655 120.200 -0.006 0.000 2.133 87 E HA 0.523 5.095 4.350 -0.008 -0.228 0.274 87 E C -0.993 175.604 176.600 -0.005 0.000 0.930 87 E CA -1.141 55.255 56.400 -0.008 0.000 0.770 87 E CB 1.663 31.341 29.700 -0.036 0.000 1.104 87 E HN 0.076 8.402 8.360 -0.057 0.000 0.403 88 L N 5.411 126.606 121.223 -0.045 0.000 2.325 88 L HA 0.279 4.554 4.340 -0.108 0.000 0.278 88 L C -1.303 175.556 176.870 -0.019 0.000 1.023 88 L CA -1.212 53.562 54.840 -0.110 0.000 0.811 88 L CB 2.957 44.807 42.059 -0.347 0.000 1.249 88 L HN 0.586 8.656 8.230 -0.081 0.112 0.431 89 D N 1.408 121.880 120.400 0.121 0.000 2.277 89 D HA 0.034 4.666 4.640 -0.013 0.000 0.249 89 D C -1.042 175.284 176.300 0.043 0.000 1.134 89 D CA 0.635 54.688 54.000 0.088 0.000 0.863 89 D CB 1.045 41.912 40.800 0.112 0.000 1.143 89 D HN 0.273 8.729 8.370 0.144 0.000 0.458 90 L N 5.326 126.447 121.223 -0.170 0.000 2.960 90 L HA 0.363 4.410 4.340 -0.489 0.000 0.274 90 L C -0.727 175.997 176.870 -0.244 0.000 1.327 90 L CA -0.656 53.962 54.840 -0.369 0.000 0.860 90 L CB -0.121 41.580 42.059 -0.597 0.000 1.239 90 L HN -0.216 7.922 8.230 -0.153 0.000 0.551 91 T N -2.417 112.044 114.554 -0.155 0.000 3.311 91 T HA 0.077 4.371 4.350 -0.094 0.000 0.239 91 T C 0.493 175.148 174.700 -0.076 0.000 0.976 91 T CA 0.648 62.690 62.100 -0.097 0.000 1.283 91 T CB 0.998 69.826 68.868 -0.067 0.000 1.113 91 T HN -0.460 7.700 8.240 -0.133 0.000 0.392 92 G N 1.221 109.983 108.800 -0.062 0.000 2.754 92 G HA2 0.176 4.109 3.960 -0.045 0.000 0.205 92 G HA3 0.176 4.120 3.960 -0.027 0.000 0.205 92 G C -0.861 174.015 174.900 -0.040 0.000 1.213 92 G CA 0.780 45.854 45.100 -0.043 0.000 0.616 92 G HN 0.018 8.275 8.290 -0.056 0.000 0.900 93 D N 2.956 123.346 120.400 -0.017 0.000 2.597 93 D HA 0.015 4.666 4.640 0.017 0.000 0.228 93 D C -0.469 175.844 176.300 0.021 0.000 1.120 93 D CA 0.579 54.589 54.000 0.016 0.000 1.083 93 D CB -1.726 39.099 40.800 0.041 0.000 1.116 93 D HN -0.026 8.336 8.370 -0.014 0.000 0.487 94 L N -0.738 120.445 121.223 -0.067 0.000 2.463 94 L HA 0.100 4.188 4.340 -0.421 0.000 0.219 94 L C 1.543 178.396 176.870 -0.028 0.000 1.088 94 L CA 0.241 54.931 54.840 -0.251 0.000 0.849 94 L CB 0.915 42.759 42.059 -0.359 0.000 1.012 94 L HN 0.098 8.243 8.230 -0.063 0.047 0.468 95 E N 0.758 120.985 120.200 0.044 0.000 2.209 95 E HA -0.393 4.010 4.350 0.089 0.000 0.196 95 E C 1.595 178.309 176.600 0.189 0.000 0.993 95 E CA 3.094 59.554 56.400 0.100 0.000 0.819 95 E CB -0.666 29.073 29.700 0.065 0.000 0.745 95 E HN 0.306 8.677 8.360 0.018 0.000 0.477 96 S N -1.760 114.083 115.700 0.238 0.000 2.469 96 S HA -0.219 4.354 4.470 0.171 0.000 0.238 96 S C 1.197 176.003 174.600 0.344 0.000 0.998 96 S CA 2.282 60.631 58.200 0.248 0.000 0.957 96 S CB -0.549 62.782 63.200 0.218 0.000 0.764 96 S HN -0.176 8.226 8.310 0.213 0.035 0.514 97 F N 0.062 120.088 119.950 0.126 0.000 2.069 97 F HA -0.355 4.302 4.527 0.217 0.000 0.298 97 F C 2.120 178.034 175.800 0.190 0.000 1.113 97 F CA 3.234 61.351 58.000 0.195 0.000 1.214 97 F CB -0.264 38.883 39.000 0.244 0.000 0.978 97 F HN -0.023 8.560 8.300 0.756 0.171 0.474 98 K N -3.716 116.896 120.400 0.352 0.000 2.442 98 K HA -0.192 4.254 4.320 0.209 0.000 0.198 98 K C 0.812 177.507 176.600 0.158 0.000 1.042 98 K CA 2.005 58.419 56.287 0.213 0.000 0.958 98 K CB -0.821 31.772 32.500 0.156 0.000 0.766 98 K HN -0.192 8.280 8.250 0.370 0.000 0.474 99 K N -1.520 118.975 120.400 0.160 0.000 2.262 99 K HA -0.129 4.247 4.320 0.094 0.000 0.200 99 K C -0.467 176.196 176.600 0.105 0.000 1.049 99 K CA 1.072 57.427 56.287 0.113 0.000 0.979 99 K CB 0.973 33.536 32.500 0.105 0.000 0.773 99 K HN -0.300 7.880 8.250 0.198 0.189 0.474 100 Q N -3.067 116.808 119.800 0.125 0.000 2.451 100 Q HA 0.224 4.621 4.340 0.096 0.000 0.281 100 Q C -1.783 174.324 176.000 0.178 0.000 1.099 100 Q CA -1.593 54.279 55.803 0.115 0.000 0.806 100 Q CB 3.193 31.977 28.738 0.077 0.000 1.419 100 Q HN -0.602 7.655 8.270 0.151 0.104 0.427 101 S N -2.099 113.720 115.700 0.199 0.000 2.823 101 S HA 0.547 5.311 4.470 0.375 -0.070 0.316 101 S C -1.295 173.583 174.600 0.464 0.000 1.116 101 S CA -1.718 56.675 58.200 0.321 0.000 0.911 101 S CB 2.362 65.691 63.200 0.215 0.000 1.276 101 S HN 0.015 8.411 8.310 0.142 0.000 0.565 102 F N 1.232 121.270 119.950 0.148 0.000 2.403 102 F HA 0.195 4.781 4.527 0.098 0.000 0.355 102 F C -0.468 175.381 175.800 0.081 0.000 1.119 102 F CA -1.075 57.002 58.000 0.128 0.000 1.007 102 F CB 2.146 41.283 39.000 0.228 0.000 1.194 102 F HN 0.217 8.736 8.300 0.527 0.098 0.443 103 V N 5.116 125.101 119.914 0.119 0.000 2.637 103 V HA 0.238 4.613 4.120 0.089 -0.202 0.296 103 V C -0.449 175.676 176.094 0.052 0.000 1.046 103 V CA 0.687 63.059 62.300 0.120 0.000 1.066 103 V CB 0.050 31.971 31.823 0.163 0.000 0.968 103 V HN 0.283 8.484 8.190 0.018 0.000 0.483 104 L N 4.367 125.450 121.223 -0.235 0.000 2.503 104 L HA 0.303 3.420 4.340 -2.038 0.000 0.248 104 L C -2.193 174.118 176.870 -0.932 0.000 1.126 104 L CA -1.775 52.458 54.840 -1.013 0.000 0.929 104 L CB 4.142 45.775 42.059 -0.711 0.000 1.544 104 L HN 0.715 8.865 8.230 -0.133 0.000 0.404 105 K N -1.694 117.995 120.400 -1.184 0.000 2.258 105 K HA 0.221 4.367 4.320 -0.310 -0.012 0.236 105 K C -1.008 175.426 176.600 -0.276 0.000 1.008 105 K CA -2.017 53.960 56.287 -0.516 0.000 0.869 105 K CB 2.269 34.561 32.500 -0.347 0.000 1.171 105 K HN -0.008 7.347 8.250 -1.492 0.000 0.447 106 E N 0.322 120.444 120.200 -0.130 0.000 2.603 106 E HA -0.411 3.878 4.350 -0.102 0.000 0.242 106 E C 0.275 176.830 176.600 -0.075 0.000 1.083 106 E CA 1.300 57.647 56.400 -0.087 0.000 0.950 106 E CB -0.508 29.171 29.700 -0.035 0.000 0.952 106 E HN -0.240 8.070 8.360 -0.083 0.000 0.498 107 G N 4.329 113.075 108.800 -0.090 0.000 2.352 107 G HA2 -0.412 3.628 3.960 -0.041 0.000 0.283 107 G HA3 -0.412 3.514 3.960 -0.038 0.012 0.283 107 G C -0.667 174.228 174.900 -0.008 0.000 0.946 107 G CA 0.615 45.688 45.100 -0.046 0.000 1.317 107 G HN -0.085 8.129 8.290 -0.126 0.000 0.478 108 V N -5.316 114.604 119.914 0.010 0.000 2.607 108 V HA 0.176 4.341 4.120 0.075 0.000 0.289 108 V C 0.217 176.400 176.094 0.149 0.000 1.053 108 V CA -2.130 60.221 62.300 0.084 0.000 0.996 108 V CB 1.427 33.264 31.823 0.023 0.000 0.995 108 V HN -0.879 7.297 8.190 -0.024 0.000 0.476 109 E N 6.651 126.912 120.200 0.101 0.000 1.865 109 E HA 0.132 4.407 4.350 -0.125 0.000 0.269 109 E C -1.323 175.320 176.600 0.072 0.000 1.177 109 E CA -0.399 56.002 56.400 0.002 0.000 0.932 109 E CB -0.693 29.019 29.700 0.019 0.000 1.066 109 E HN 0.409 8.836 8.360 0.113 0.000 0.405 110 Y N 0.471 120.829 120.300 0.096 0.000 2.487 110 Y HA 0.370 5.081 4.550 0.142 -0.076 0.337 110 Y C -1.543 174.431 175.900 0.123 0.000 1.076 110 Y CA -2.987 55.191 58.100 0.130 0.000 1.115 110 Y CB 2.158 40.710 38.460 0.153 0.000 1.235 110 Y HN -0.450 7.465 8.280 -0.609 0.000 0.468 111 R N -1.107 119.555 120.500 0.270 0.000 2.691 111 R HA 0.579 5.160 4.340 0.103 -0.179 0.259 111 R C -0.944 175.523 176.300 0.278 0.000 1.048 111 R CA -1.735 54.474 56.100 0.182 0.000 1.086 111 R CB 3.932 34.294 30.300 0.104 0.000 1.166 111 R HN 0.349 8.798 8.270 0.299 0.000 0.526 112 I N -1.226 119.461 120.570 0.196 0.000 2.498 112 I HA 0.352 4.785 4.170 0.199 -0.143 0.290 112 I C -1.338 174.812 176.117 0.054 0.000 1.032 112 I CA -1.264 60.146 61.300 0.183 0.000 1.073 112 I CB 3.581 41.751 38.000 0.283 0.000 1.251 112 I HN 0.660 8.951 8.210 0.135 0.000 0.426 113 K N 7.806 128.230 120.400 0.040 0.000 2.464 113 K HA 0.373 4.909 4.320 -0.023 -0.229 0.252 113 K C -1.597 175.026 176.600 0.038 0.000 1.000 113 K CA -1.375 54.922 56.287 0.016 0.000 0.951 113 K CB 2.206 34.714 32.500 0.012 0.000 1.183 113 K HN 0.102 8.278 8.250 0.054 0.107 0.445 114 I N 5.259 125.912 120.570 0.138 0.000 2.396 114 I HA 0.305 4.428 4.170 -0.077 0.000 0.292 114 I C -0.638 175.601 176.117 0.205 0.000 0.999 114 I CA -1.859 59.491 61.300 0.083 0.000 1.310 114 I CB 0.882 38.927 38.000 0.074 0.000 1.404 114 I HN -0.421 7.944 8.210 0.259 0.000 0.496 115 S N 5.799 121.545 115.700 0.077 0.000 2.513 115 S HA 1.003 5.728 4.470 0.006 -0.251 0.299 115 S C -1.097 173.574 174.600 0.119 0.000 1.087 115 S CA -1.582 56.643 58.200 0.041 0.000 1.012 115 S CB 2.634 65.789 63.200 -0.076 0.000 1.044 115 S HN 0.123 8.395 8.310 -0.063 0.000 0.485 116 F N -0.767 119.147 119.950 -0.059 0.000 2.635 116 F HA 0.661 5.358 4.527 -0.099 -0.229 0.314 116 F C -1.827 173.987 175.800 0.023 0.000 1.119 116 F CA -1.627 56.348 58.000 -0.040 0.000 1.000 116 F CB 2.929 41.963 39.000 0.057 0.000 1.278 116 F HN -0.098 7.783 8.300 -0.698 0.000 0.446 117 R N 0.235 120.767 120.500 0.054 0.000 2.490 117 R HA 0.040 4.428 4.340 -0.056 -0.082 0.280 117 R C -2.010 174.364 176.300 0.123 0.000 1.077 117 R CA -0.150 55.963 56.100 0.020 0.000 1.065 117 R CB 1.499 31.805 30.300 0.010 0.000 1.003 117 R HN 0.098 8.418 8.270 0.083 0.000 0.470 118 V N 3.512 123.507 119.914 0.135 0.000 2.380 118 V HA 0.387 4.843 4.120 0.153 -0.244 0.268 118 V C -1.346 174.825 176.094 0.129 0.000 1.008 118 V CA -0.831 61.574 62.300 0.174 0.000 0.823 118 V CB 0.494 32.480 31.823 0.271 0.000 1.053 118 V HN -0.248 8.002 8.190 0.100 0.000 0.446 119 N N 6.744 125.497 118.700 0.089 0.000 2.599 119 N HA 0.231 5.014 4.740 0.071 0.000 0.309 119 N C -1.438 174.109 175.510 0.060 0.000 1.743 119 N CA -0.062 53.028 53.050 0.066 0.000 0.918 119 N CB 0.340 38.853 38.487 0.043 0.000 1.339 119 N HN -0.286 8.144 8.380 0.083 0.000 0.493 120 R N -1.303 119.239 120.500 0.069 0.000 4.770 120 R HA 0.206 4.577 4.340 0.052 0.000 0.106 120 R C -1.338 174.999 176.300 0.062 0.000 0.672 120 R CA 0.709 56.845 56.100 0.061 0.000 1.062 120 R CB 2.360 32.698 30.300 0.065 0.000 1.509 120 R HN 0.231 8.550 8.270 0.082 0.000 0.407 121 E N -2.553 117.689 120.200 0.070 0.000 2.446 121 E HA 0.169 4.553 4.350 0.056 0.000 0.276 121 E C -2.054 174.588 176.600 0.071 0.000 0.969 121 E CA -1.611 54.828 56.400 0.064 0.000 0.800 121 E CB 4.569 34.305 29.700 0.059 0.000 1.341 121 E HN -0.545 8.094 8.360 0.079 -0.232 0.460 122 I N 0.983 121.587 120.570 0.057 0.000 2.363 122 I HA -0.178 4.204 4.170 0.065 -0.172 0.292 122 I C 0.166 176.309 176.117 0.044 0.000 1.075 122 I CA 0.277 61.607 61.300 0.050 0.000 1.333 122 I CB 0.222 38.240 38.000 0.030 0.000 1.415 122 I HN 0.289 8.527 8.210 0.048 0.000 0.502 123 V N 10.801 130.751 119.914 0.059 0.000 2.267 123 V HA 0.075 4.232 4.120 0.062 0.000 0.254 123 V C -1.212 174.883 176.094 0.002 0.000 1.144 123 V CA -0.880 61.456 62.300 0.061 0.000 0.992 123 V CB -0.983 30.907 31.823 0.111 0.000 1.199 123 V HN -0.005 8.232 8.190 0.078 0.000 0.493 124 S N 6.536 122.220 115.700 -0.027 0.000 2.405 124 S HA 0.167 4.562 4.470 -0.124 0.000 0.291 124 S C 0.224 174.781 174.600 -0.072 0.000 1.137 124 S CA -0.033 58.122 58.200 -0.075 0.000 1.061 124 S CB 0.042 63.207 63.200 -0.059 0.000 1.001 124 S HN -0.258 8.046 8.310 -0.010 0.000 0.507 125 G N 4.338 113.078 108.800 -0.099 0.000 2.330 125 G HA2 -0.205 3.698 3.960 -0.094 0.000 0.125 125 G HA3 -0.205 3.940 3.960 -0.071 -0.227 0.125 125 G C -1.390 173.450 174.900 -0.100 0.000 1.060 125 G CA -0.568 44.479 45.100 -0.089 0.000 0.743 125 G HN 0.053 8.260 8.290 -0.139 0.000 0.480 126 M N 0.760 120.284 119.600 -0.125 0.000 2.233 126 M HA -0.109 4.364 4.480 -0.186 -0.105 0.350 126 M C -1.394 174.770 176.300 -0.227 0.000 1.176 126 M CA 1.372 56.551 55.300 -0.201 0.000 1.150 126 M CB 1.554 34.021 32.600 -0.223 0.000 1.530 126 M HN -0.795 7.414 8.290 -0.135 0.000 0.459 127 K N 2.721 122.956 120.400 -0.276 0.000 2.469 127 K HA 0.335 4.712 4.320 -0.093 -0.112 0.254 127 K C -2.068 174.493 176.600 -0.065 0.000 0.939 127 K CA -1.232 54.973 56.287 -0.137 0.000 0.812 127 K CB 4.739 37.193 32.500 -0.076 0.000 1.301 127 K HN 0.764 8.704 8.250 -0.359 0.094 0.433 128 Y N 3.891 124.179 120.300 -0.020 0.000 2.447 128 Y HA 0.265 4.983 4.550 0.280 0.000 0.325 128 Y C -2.295 173.728 175.900 0.205 0.000 0.976 128 Y CA -1.909 56.306 58.100 0.191 0.000 1.280 128 Y CB 1.003 39.627 38.460 0.274 0.000 1.104 128 Y HN 0.674 8.955 8.280 0.209 0.124 0.486 129 I N 7.283 127.773 120.570 -0.134 0.000 2.918 129 I HA 0.755 5.032 4.170 -0.163 -0.205 0.316 129 I C -1.375 174.507 176.117 -0.392 0.000 1.001 129 I CA -1.552 59.627 61.300 -0.201 0.000 1.142 129 I CB 3.236 41.241 38.000 0.009 0.000 1.356 129 I HN -0.232 8.010 8.210 0.054 0.000 0.524 130 Q N 1.080 120.717 119.800 -0.272 0.000 2.380 130 Q HA 0.317 4.677 4.340 -0.133 -0.100 0.245 130 Q C -2.208 173.720 176.000 -0.120 0.000 0.893 130 Q CA -0.451 55.235 55.803 -0.194 0.000 0.922 130 Q CB 3.278 31.816 28.738 -0.334 0.000 1.432 130 Q HN 0.134 8.241 8.270 -0.273 0.000 0.434 131 H N 7.652 126.662 119.070 -0.100 0.000 2.519 131 H HA 0.390 5.051 4.556 -0.026 -0.120 0.316 131 H C 0.273 175.620 175.328 0.031 0.000 1.065 131 H CA -1.614 54.440 56.048 0.010 0.000 1.264 131 H CB 2.605 32.473 29.762 0.176 0.000 1.413 131 H HN 1.092 9.451 8.280 0.288 0.094 0.465 132 T N 8.878 123.457 114.554 0.041 0.000 3.182 132 T HA -0.002 4.343 4.350 -0.009 0.000 0.274 132 T C -1.087 173.635 174.700 0.038 0.000 0.997 132 T CA 1.022 63.136 62.100 0.024 0.000 1.082 132 T CB -1.147 67.722 68.868 0.002 0.000 1.005 132 T HN 1.144 9.252 8.240 -0.029 0.115 0.688 133 Y N 7.678 127.945 120.300 -0.055 0.000 2.335 133 Y HA -0.142 4.511 4.550 -0.041 -0.128 0.331 133 Y C -1.670 174.172 175.900 -0.096 0.000 1.094 133 Y CA 1.398 59.460 58.100 -0.063 0.000 1.253 133 Y CB 1.141 39.551 38.460 -0.084 0.000 1.203 133 Y HN 0.356 8.795 8.280 0.264 0.000 0.508 134 R N 2.900 123.363 120.500 -0.062 0.000 2.409 134 R HA 0.173 4.344 4.340 -0.280 0.000 0.313 134 R C -0.864 175.358 176.300 -0.128 0.000 0.953 134 R CA -1.235 54.755 56.100 -0.183 0.000 0.849 134 R CB 1.916 32.084 30.300 -0.220 0.000 1.171 134 R HN 0.751 8.804 8.270 -0.137 0.135 0.458 135 K N 2.040 122.364 120.400 -0.127 0.000 3.035 135 K HA -0.309 3.970 4.320 -0.069 0.000 0.262 135 K C -0.361 176.232 176.600 -0.012 0.000 1.024 135 K CA 0.444 56.687 56.287 -0.073 0.000 0.748 135 K CB -1.141 31.302 32.500 -0.095 0.000 1.247 135 K HN 0.775 8.923 8.250 -0.170 0.000 0.482 136 G N -3.874 104.960 108.800 0.056 0.000 2.182 136 G HA2 -0.408 3.685 3.960 0.221 0.000 0.248 136 G HA3 -0.408 3.596 3.960 0.072 0.000 0.248 136 G C -1.609 173.368 174.900 0.128 0.000 1.042 136 G CA 0.311 45.492 45.100 0.134 0.000 0.775 136 G HN 0.063 8.379 8.290 0.068 0.014 0.501 137 V N -2.017 117.920 119.914 0.039 0.000 2.577 137 V HA 0.084 4.127 4.120 -0.128 0.000 0.294 137 V C -1.254 174.570 176.094 -0.450 0.000 1.052 137 V CA -1.376 60.830 62.300 -0.157 0.000 0.891 137 V CB 3.071 34.831 31.823 -0.105 0.000 1.017 137 V HN -0.640 7.566 8.190 0.058 0.018 0.436 138 K N 7.447 127.316 120.400 -0.886 0.000 2.447 138 K HA -0.130 3.598 4.320 -1.183 -0.118 0.281 138 K C -0.474 175.891 176.600 -0.392 0.000 1.031 138 K CA 1.292 56.993 56.287 -0.976 0.000 1.019 138 K CB -0.566 31.361 32.500 -0.954 0.000 0.918 138 K HN 0.296 8.071 8.250 -0.792 0.000 0.476 139 I N -2.936 117.479 120.570 -0.258 0.000 4.312 139 I HA 0.303 4.396 4.170 -0.128 0.000 0.324 139 I C -0.127 175.930 176.117 -0.100 0.000 1.298 139 I CA -0.131 61.089 61.300 -0.133 0.000 1.231 139 I CB 2.068 40.025 38.000 -0.071 0.000 1.152 139 I HN 0.365 8.419 8.210 -0.260 0.000 0.421 140 D N -0.134 120.202 120.400 -0.108 0.000 2.746 140 D HA 0.169 4.753 4.640 -0.094 0.000 0.211 140 D C -2.355 173.865 176.300 -0.133 0.000 1.242 140 D CA 0.427 54.370 54.000 -0.094 0.000 0.790 140 D CB 3.153 43.919 40.800 -0.057 0.000 1.744 140 D HN -0.560 7.732 8.370 -0.129 0.000 0.520 141 K N 1.415 121.697 120.400 -0.196 0.000 2.498 141 K HA 1.001 5.344 4.320 -0.328 -0.220 0.254 141 K C -1.390 175.042 176.600 -0.279 0.000 0.933 141 K CA -1.378 54.678 56.287 -0.385 0.000 0.806 141 K CB 3.962 35.941 32.500 -0.869 0.000 1.301 141 K HN 0.043 8.197 8.250 -0.160 0.000 0.432 142 T N 2.170 116.591 114.554 -0.222 0.000 2.865 142 T HA 0.289 4.602 4.350 -0.062 0.000 0.294 142 T C -2.483 172.219 174.700 0.002 0.000 1.119 142 T CA -1.091 60.980 62.100 -0.047 0.000 1.007 142 T CB 2.454 71.391 68.868 0.115 0.000 1.225 142 T HN 0.006 8.086 8.240 -0.267 0.000 0.515 143 D N 0.262 120.720 120.400 0.096 0.000 2.425 143 D HA 0.069 4.855 4.640 0.077 -0.100 0.240 143 D C -1.563 174.903 176.300 0.277 0.000 1.080 143 D CA -0.702 53.374 54.000 0.126 0.000 0.836 143 D CB 0.904 41.730 40.800 0.043 0.000 1.125 143 D HN 0.031 8.448 8.370 0.077 0.000 0.525 144 Y N 3.117 123.453 120.300 0.061 0.000 2.477 144 Y HA 0.078 4.733 4.550 0.176 0.000 0.349 144 Y C -0.521 175.455 175.900 0.126 0.000 0.977 144 Y CA -1.205 57.011 58.100 0.194 0.000 1.214 144 Y CB 0.628 39.353 38.460 0.441 0.000 1.124 144 Y HN 0.964 9.350 8.280 0.396 0.132 0.521 145 M N 5.475 125.150 119.600 0.126 0.000 2.364 145 M HA -0.198 4.279 4.480 -0.005 0.000 0.342 145 M C -0.972 175.333 176.300 0.008 0.000 1.601 145 M CA 1.147 56.468 55.300 0.034 0.000 1.156 145 M CB -0.351 32.257 32.600 0.014 0.000 1.912 145 M HN 0.477 8.802 8.290 0.060 0.000 0.460 146 V N 6.076 125.876 119.914 -0.189 0.000 2.249 146 V HA -0.048 3.632 4.120 -0.734 0.000 0.239 146 V C 0.386 176.501 176.094 0.035 0.000 1.038 146 V CA 0.359 62.420 62.300 -0.399 0.000 1.005 146 V CB 0.714 32.162 31.823 -0.625 0.000 0.646 146 V HN -0.082 7.994 8.190 -0.190 0.000 0.455 147 G N -3.481 105.294 108.800 -0.043 0.000 2.361 147 G HA2 0.012 3.861 3.960 -0.185 0.000 0.305 147 G HA3 0.012 3.811 3.960 -0.269 0.000 0.305 147 G C -2.639 171.864 174.900 -0.662 0.000 1.367 147 G CA -0.916 44.023 45.100 -0.267 0.000 0.951 147 G HN -0.934 7.309 8.290 -0.078 0.000 0.615 148 S N -0.916 114.356 115.700 -0.712 0.000 2.584 148 S HA 0.262 4.700 4.470 -0.374 -0.193 0.273 148 S C -0.917 173.045 174.600 -1.064 0.000 1.311 148 S CA -0.378 57.455 58.200 -0.612 0.000 1.034 148 S CB 1.544 64.554 63.200 -0.317 0.000 0.939 148 S HN 0.016 8.013 8.310 -0.523 0.000 0.513 149 Y N 1.414 121.640 120.300 -0.124 0.000 2.401 149 Y HA 0.071 4.425 4.550 -0.327 0.000 0.330 149 Y C -1.070 174.743 175.900 -0.145 0.000 1.071 149 Y CA -0.092 57.845 58.100 -0.272 0.000 1.049 149 Y CB 3.624 41.852 38.460 -0.387 0.000 1.239 149 Y HN -0.346 7.860 8.280 -0.124 0.000 0.437 150 G N 1.279 110.110 108.800 0.051 0.000 2.389 150 G HA2 0.423 4.433 3.960 0.082 0.000 0.328 150 G HA3 0.423 4.436 3.960 0.087 0.000 0.328 150 G C -2.840 172.167 174.900 0.179 0.000 1.133 150 G CA -3.067 42.092 45.100 0.099 0.000 0.891 150 G HN 0.138 8.454 8.290 0.043 0.000 0.485 151 P HA 0.279 4.992 4.420 0.217 -0.162 0.275 151 P C -1.125 176.256 177.300 0.136 0.000 1.227 151 P CA -0.141 63.056 63.100 0.161 0.000 0.781 151 P CB 0.969 32.734 31.700 0.109 0.000 0.906 152 R N 3.073 123.647 120.500 0.125 0.000 2.517 152 R HA -0.079 4.300 4.340 0.064 0.000 0.076 152 R C -0.953 175.366 176.300 0.032 0.000 0.836 152 R CA 1.137 57.284 56.100 0.078 0.000 2.702 152 R CB 1.080 31.442 30.300 0.103 0.000 1.407 152 R HN 0.369 8.718 8.270 0.133 0.000 0.512 153 A N -1.079 121.744 122.820 0.004 0.000 1.761 153 A HA 0.096 4.397 4.320 -0.031 0.000 0.168 153 A C -1.102 176.437 177.584 -0.075 0.000 1.884 153 A CA 0.742 52.749 52.037 -0.049 0.000 1.217 153 A CB 0.593 19.538 19.000 -0.092 0.000 0.934 153 A HN 0.377 8.543 8.150 0.025 0.000 0.682 154 E N -1.871 118.237 120.200 -0.153 0.000 2.623 154 E HA 0.221 4.516 4.350 -0.092 0.000 0.146 154 E C -1.358 175.102 176.600 -0.233 0.000 0.887 154 E CA -1.364 54.940 56.400 -0.160 0.000 0.843 154 E CB 1.959 31.553 29.700 -0.177 0.000 2.109 154 E HN -0.136 8.083 8.360 -0.236 0.000 0.407 155 E N -0.329 119.704 120.200 -0.278 0.000 2.622 155 E HA 0.157 4.499 4.350 -0.206 -0.116 0.255 155 E C -1.045 175.162 176.600 -0.655 0.000 1.313 155 E CA -0.271 55.919 56.400 -0.349 0.000 1.011 155 E CB 0.993 30.514 29.700 -0.298 0.000 1.173 155 E HN 0.138 8.356 8.360 -0.236 0.000 0.601 156 Y N -3.283 116.472 120.300 -0.908 0.000 2.662 156 Y HA 0.168 4.478 4.550 -0.399 0.000 0.335 156 Y C -1.366 174.226 175.900 -0.514 0.000 1.066 156 Y CA -1.432 56.237 58.100 -0.719 0.000 1.116 156 Y CB 4.522 42.367 38.460 -1.025 0.000 1.308 156 Y HN -0.388 7.255 8.280 -1.062 0.000 0.502 157 E N 1.294 121.466 120.200 -0.046 0.000 2.255 157 E HA 0.202 4.696 4.350 0.040 -0.120 0.245 157 E C -1.190 175.548 176.600 0.230 0.000 0.909 157 E CA -1.224 55.211 56.400 0.058 0.000 0.747 157 E CB 0.938 30.640 29.700 0.005 0.000 1.215 157 E HN 0.202 8.583 8.360 0.036 0.000 0.424 158 F N 7.174 127.239 119.950 0.193 0.000 2.403 158 F HA 0.087 4.774 4.527 0.266 0.000 0.320 158 F C -2.311 173.591 175.800 0.169 0.000 1.176 158 F CA 0.059 58.202 58.000 0.239 0.000 1.206 158 F CB 2.117 41.297 39.000 0.301 0.000 1.235 158 F HN 0.538 9.143 8.300 0.508 0.000 0.565 159 L N 2.777 123.440 121.223 -0.933 0.000 2.516 159 L HA 0.552 4.846 4.340 -0.388 -0.187 0.267 159 L C -1.155 175.271 176.870 -0.740 0.000 0.957 159 L CA -1.007 53.472 54.840 -0.601 0.000 0.860 159 L CB 3.894 45.822 42.059 -0.218 0.000 1.265 159 L HN 0.136 7.546 8.230 -1.368 0.000 0.403 160 T N 1.508 115.828 114.554 -0.390 0.000 2.929 160 T HA 0.534 4.864 4.350 -0.033 0.000 0.284 160 T C -1.445 173.281 174.700 0.044 0.000 1.014 160 T CA -3.593 58.489 62.100 -0.030 0.000 1.051 160 T CB 0.620 69.669 68.868 0.301 0.000 1.028 160 T HN 0.511 8.496 8.240 -0.249 0.105 0.485 161 P HA 0.074 4.508 4.420 0.023 0.000 0.273 161 P C -0.332 176.986 177.300 0.030 0.000 1.250 161 P CA -1.080 62.048 63.100 0.046 0.000 0.793 161 P CB 0.539 32.261 31.700 0.037 0.000 1.011 162 M N -3.978 115.619 119.600 -0.005 0.000 2.474 162 M HA -0.263 4.215 4.480 -0.077 -0.045 0.352 162 M C -1.118 175.085 176.300 -0.161 0.000 1.690 162 M CA 1.083 56.341 55.300 -0.070 0.000 1.112 162 M CB -1.173 31.410 32.600 -0.028 0.000 2.062 162 M HN -0.029 8.264 8.290 0.005 0.000 0.461 163 E N 5.581 125.540 120.200 -0.402 0.000 2.073 163 E HA 0.261 4.499 4.350 -0.187 0.000 0.269 163 E C -0.429 175.798 176.600 -0.622 0.000 0.917 163 E CA -2.040 54.099 56.400 -0.435 0.000 0.757 163 E CB 2.348 31.802 29.700 -0.411 0.000 1.111 163 E HN 0.875 8.770 8.360 -0.572 0.122 0.410 164 E N 6.141 126.184 120.200 -0.261 0.000 2.366 164 E HA -0.123 4.286 4.350 -0.116 -0.128 0.266 164 E C -1.064 175.502 176.600 -0.057 0.000 1.015 164 E CA -0.070 56.248 56.400 -0.135 0.000 0.906 164 E CB 0.136 29.797 29.700 -0.064 0.000 0.979 164 E HN 0.309 8.570 8.360 -0.165 0.000 0.443 165 A N 5.419 128.284 122.820 0.075 0.000 2.251 165 A HA 0.152 4.539 4.320 0.111 0.000 0.278 165 A C -1.956 175.585 177.584 -0.072 0.000 1.206 165 A CA -1.359 50.724 52.037 0.076 0.000 0.822 165 A CB -0.193 18.868 19.000 0.102 0.000 1.187 165 A HN -0.180 8.119 8.150 0.118 -0.078 0.504 166 P HA 0.085 4.438 4.420 -0.113 0.000 0.282 166 P C -1.443 175.763 177.300 -0.157 0.000 1.262 166 P CA -0.177 62.807 63.100 -0.192 0.000 0.773 166 P CB 0.247 31.737 31.700 -0.350 0.000 0.879 167 K N 2.795 123.146 120.400 -0.082 0.000 2.280 167 K HA 0.086 4.364 4.320 -0.070 0.000 0.234 167 K C -0.150 176.436 176.600 -0.024 0.000 1.028 167 K CA -1.440 54.814 56.287 -0.054 0.000 0.882 167 K CB 2.216 34.695 32.500 -0.035 0.000 1.194 167 K HN -0.093 8.120 8.250 -0.062 0.000 0.458 168 G N -1.402 107.392 108.800 -0.010 0.000 2.428 168 G HA2 -0.151 3.812 3.960 0.006 0.000 0.681 168 G HA3 -0.151 3.815 3.960 0.011 0.000 0.681 168 G C -0.859 174.050 174.900 0.015 0.000 1.340 168 G CA -0.822 44.282 45.100 0.006 0.000 0.915 168 G HN -0.191 8.348 8.290 -0.014 -0.257 0.645 169 M N 0.914 120.525 119.600 0.018 0.000 2.159 169 M HA -0.228 4.264 4.480 0.021 0.000 0.263 169 M C 1.018 177.337 176.300 0.032 0.000 1.063 169 M CA 3.185 58.498 55.300 0.022 0.000 1.110 169 M CB 0.032 32.643 32.600 0.019 0.000 1.374 169 M HN 0.282 8.582 8.290 0.015 0.000 0.411 170 L N -2.337 118.908 121.223 0.036 0.000 2.270 170 L HA -0.161 4.204 4.340 0.042 0.000 0.210 170 L C 0.693 177.618 176.870 0.091 0.000 1.104 170 L CA 0.809 55.678 54.840 0.049 0.000 0.804 170 L CB -0.234 41.848 42.059 0.038 0.000 0.937 170 L HN -0.072 8.168 8.230 0.031 0.008 0.450 171 A N -3.434 119.441 122.820 0.092 0.000 2.076 171 A HA -0.240 4.244 4.320 0.273 0.000 0.220 171 A C 0.001 177.689 177.584 0.174 0.000 1.160 171 A CA 0.828 52.951 52.037 0.144 0.000 0.653 171 A CB -0.416 18.596 19.000 0.020 0.000 0.801 171 A HN -0.127 7.929 8.150 0.057 0.129 0.455 172 R N -1.037 119.526 120.500 0.106 0.000 2.484 172 R HA -0.293 4.085 4.340 0.063 0.000 0.293 172 R C -0.689 175.711 176.300 0.167 0.000 1.023 172 R CA 1.014 57.173 56.100 0.099 0.000 1.037 172 R CB 0.073 30.406 30.300 0.055 0.000 0.951 172 R HN -0.809 7.464 8.270 0.074 0.042 0.418 173 G N 1.818 110.747 108.800 0.216 0.000 2.359 173 G HA2 -0.084 3.940 3.960 0.106 0.000 0.293 173 G HA3 -0.084 3.951 3.960 0.125 0.000 0.293 173 G C -2.860 172.198 174.900 0.263 0.000 1.300 173 G CA -0.701 44.506 45.100 0.178 0.000 0.888 173 G HN -0.819 7.660 8.290 0.189 -0.075 0.541 174 S N -0.963 114.806 115.700 0.114 0.000 2.545 174 S HA 0.088 4.809 4.470 0.209 -0.126 0.275 174 S C -1.312 173.311 174.600 0.037 0.000 1.299 174 S CA -0.528 57.752 58.200 0.133 0.000 1.048 174 S CB 0.969 64.200 63.200 0.051 0.000 0.938 174 S HN -0.009 8.319 8.310 0.031 0.000 0.496 175 Y N 2.642 122.910 120.300 -0.053 0.000 2.447 175 Y HA 0.079 4.594 4.550 -0.058 0.000 0.325 175 Y C -0.436 175.375 175.900 -0.149 0.000 0.976 175 Y CA -0.759 57.287 58.100 -0.090 0.000 1.280 175 Y CB 1.888 40.279 38.460 -0.114 0.000 1.104 175 Y HN -0.609 7.811 8.280 0.293 0.036 0.486 176 N N 5.156 123.833 118.700 -0.038 0.000 2.468 176 N HA -0.078 4.826 4.740 -0.112 -0.231 0.265 176 N C -1.453 173.976 175.510 -0.133 0.000 1.199 176 N CA 1.184 54.184 53.050 -0.083 0.000 0.928 176 N CB 0.659 39.128 38.487 -0.031 0.000 1.059 176 N HN 0.476 8.815 8.380 -0.068 0.000 0.467 177 I N 3.847 124.194 120.570 -0.371 0.000 2.693 177 I HA 0.548 4.829 4.170 -0.160 -0.207 0.303 177 I C -1.403 174.507 176.117 -0.344 0.000 1.025 177 I CA -1.786 59.267 61.300 -0.411 0.000 1.086 177 I CB 3.971 41.411 38.000 -0.933 0.000 1.268 177 I HN 0.536 8.351 8.210 -0.476 0.109 0.440 178 K N 4.746 125.035 120.400 -0.185 0.000 2.464 178 K HA 0.419 4.665 4.320 -0.351 -0.137 0.252 178 K C -1.003 175.446 176.600 -0.251 0.000 1.000 178 K CA -1.220 54.906 56.287 -0.268 0.000 0.951 178 K CB 1.974 34.295 32.500 -0.299 0.000 1.183 178 K HN 0.723 8.894 8.250 -0.023 0.065 0.445 179 S N 7.443 122.817 115.700 -0.544 0.000 2.429 179 S HA 0.345 4.816 4.470 -0.338 -0.204 0.302 179 S C -1.230 173.022 174.600 -0.580 0.000 1.115 179 S CA -0.520 57.301 58.200 -0.631 0.000 1.095 179 S CB 1.428 64.025 63.200 -1.004 0.000 0.987 179 S HN -0.091 7.770 8.310 -0.748 0.000 0.474 180 R N 6.109 126.507 120.500 -0.171 0.000 2.275 180 R HA 0.158 4.513 4.340 0.025 0.000 0.326 180 R C -1.523 174.939 176.300 0.269 0.000 0.973 180 R CA -1.016 55.101 56.100 0.028 0.000 0.854 180 R CB 1.756 32.054 30.300 -0.002 0.000 1.156 180 R HN 0.672 8.878 8.270 -0.107 0.000 0.487 181 F N 9.989 130.088 119.950 0.249 0.000 2.439 181 F HA 0.375 5.228 4.527 0.335 -0.126 0.356 181 F C -1.402 174.516 175.800 0.196 0.000 1.161 181 F CA -0.588 57.602 58.000 0.318 0.000 1.151 181 F CB 0.302 39.566 39.000 0.439 0.000 1.222 181 F HN 1.020 9.584 8.300 0.608 0.101 0.558 182 T N 7.514 122.020 114.554 -0.080 0.000 2.693 182 T HA 0.336 4.579 4.350 -0.312 -0.080 0.278 182 T C -1.813 172.728 174.700 -0.264 0.000 0.994 182 T CA -2.742 59.237 62.100 -0.203 0.000 1.033 182 T CB 2.345 71.144 68.868 -0.113 0.000 1.342 182 T HN -0.061 8.118 8.240 -0.102 0.000 0.538 183 D N -0.557 119.685 120.400 -0.263 0.000 2.720 183 D HA 0.430 5.067 4.640 -0.149 -0.087 0.232 183 D C 0.088 176.319 176.300 -0.117 0.000 1.173 183 D CA -1.899 52.003 54.000 -0.163 0.000 1.082 183 D CB 2.053 42.775 40.800 -0.131 0.000 1.235 183 D HN -0.425 7.775 8.370 -0.283 0.000 0.636 184 D N -2.626 117.723 120.400 -0.086 0.000 2.097 184 D HA -0.214 4.389 4.640 -0.062 0.000 0.195 184 D C 0.586 176.849 176.300 -0.062 0.000 0.989 184 D CA 3.344 57.305 54.000 -0.065 0.000 0.827 184 D CB 0.410 41.178 40.800 -0.053 0.000 0.966 184 D HN 0.205 8.529 8.370 -0.075 0.000 0.456 185 D N -6.315 114.044 120.400 -0.068 0.000 2.107 185 D HA 0.034 4.637 4.640 -0.062 0.000 0.636 185 D C 1.165 177.425 176.300 -0.067 0.000 0.811 185 D CA 0.458 54.421 54.000 -0.061 0.000 1.172 185 D CB 1.490 42.264 40.800 -0.042 0.000 1.419 185 D HN 0.011 8.596 8.370 -0.073 -0.258 0.409 186 R N -1.064 119.393 120.500 -0.071 0.000 2.112 186 R HA -0.197 4.117 4.340 -0.044 0.000 0.242 186 R C 0.595 176.846 176.300 -0.082 0.000 1.137 186 R CA 2.239 58.301 56.100 -0.063 0.000 0.944 186 R CB 0.347 30.613 30.300 -0.056 0.000 0.857 186 R HN 0.065 8.428 8.270 -0.069 -0.134 0.435 187 T N -5.256 109.215 114.554 -0.138 0.000 2.674 187 T HA 0.083 4.375 4.350 -0.095 0.000 0.298 187 T C -2.898 171.665 174.700 -0.228 0.000 1.775 187 T CA -0.743 61.272 62.100 -0.142 0.000 0.960 187 T CB 0.585 69.388 68.868 -0.109 0.000 1.976 187 T HN -0.114 8.485 8.240 -0.178 -0.466 0.459 188 D N -0.173 120.123 120.400 -0.174 0.000 2.391 188 D HA 0.280 4.793 4.640 -0.212 0.000 0.245 188 D C -0.625 175.615 176.300 -0.100 0.000 1.069 188 D CA -0.162 53.747 54.000 -0.152 0.000 0.831 188 D CB 2.043 42.822 40.800 -0.036 0.000 1.204 188 D HN 0.129 8.433 8.370 -0.109 0.000 0.503 189 H N 2.896 122.027 119.070 0.101 0.000 2.276 189 H HA -0.096 4.533 4.556 0.122 0.000 0.301 189 H C 0.005 175.463 175.328 0.217 0.000 1.073 189 H CA 2.717 58.867 56.048 0.170 0.000 1.311 189 H CB 1.253 31.165 29.762 0.250 0.000 1.379 189 H HN 0.612 8.691 8.280 -0.200 0.082 0.494 190 L N -4.938 116.554 121.223 0.448 0.000 2.724 190 L HA 0.199 4.686 4.340 0.245 0.000 0.258 190 L C -2.552 174.596 176.870 0.465 0.000 0.967 190 L CA 0.332 55.386 54.840 0.356 0.000 0.891 190 L CB 2.849 45.085 42.059 0.294 0.000 1.456 190 L HN -0.397 8.166 8.230 0.554 0.000 0.416 191 S N 0.822 116.750 115.700 0.381 0.000 2.536 191 S HA 0.910 5.748 4.470 0.371 -0.146 0.271 191 S C -1.537 173.278 174.600 0.358 0.000 1.134 191 S CA -0.886 57.510 58.200 0.326 0.000 0.897 191 S CB 2.282 65.527 63.200 0.074 0.000 1.094 191 S HN -0.045 8.431 8.310 0.276 0.000 0.473 192 W N 2.641 123.965 121.300 0.041 0.000 3.624 192 W HA 0.490 5.104 4.660 -0.076 0.000 0.359 192 W C -2.313 174.280 176.519 0.124 0.000 1.122 192 W CA -1.437 55.900 57.345 -0.014 0.000 1.009 192 W CB 1.870 31.221 29.460 -0.181 0.000 1.586 192 W HN 0.074 7.989 8.180 -0.442 0.000 0.610 193 E N -1.336 119.055 120.200 0.319 0.000 2.311 193 E HA 0.609 5.165 4.350 -0.004 -0.208 0.281 193 E C -1.575 175.387 176.600 0.603 0.000 0.905 193 E CA -1.012 55.522 56.400 0.222 0.000 0.778 193 E CB 2.925 32.641 29.700 0.027 0.000 1.240 193 E HN -0.187 8.489 8.360 0.526 0.000 0.410 194 W N 0.373 121.823 121.300 0.249 0.000 3.032 194 W HA 0.383 5.194 4.660 0.251 0.000 0.335 194 W C -2.362 174.209 176.519 0.086 0.000 1.154 194 W CA -2.706 54.764 57.345 0.207 0.000 1.204 194 W CB 1.672 31.210 29.460 0.129 0.000 1.416 194 W HN -0.220 7.897 8.180 -0.104 0.000 0.521 195 N N 0.618 119.412 118.700 0.156 0.000 2.498 195 N HA 0.203 5.008 4.740 -0.091 -0.119 0.287 195 N C -1.483 174.095 175.510 0.113 0.000 1.097 195 N CA 0.066 53.139 53.050 0.038 0.000 0.973 195 N CB 1.629 40.177 38.487 0.100 0.000 1.153 195 N HN 0.473 9.018 8.380 0.275 0.000 0.472 196 L N 3.882 125.127 121.223 0.036 0.000 2.301 196 L HA 0.339 4.933 4.340 0.271 -0.091 0.278 196 L C -1.154 175.807 176.870 0.151 0.000 1.022 196 L CA -1.013 53.892 54.840 0.108 0.000 0.854 196 L CB 1.738 43.740 42.059 -0.095 0.000 1.226 196 L HN 0.369 8.525 8.230 0.013 0.082 0.429 197 T N 9.683 124.334 114.554 0.163 0.000 2.738 197 T HA 0.053 4.620 4.350 0.174 -0.112 0.294 197 T C -0.478 174.247 174.700 0.041 0.000 0.914 197 T CA 0.584 62.762 62.100 0.130 0.000 1.052 197 T CB -0.479 68.461 68.868 0.120 0.000 0.897 197 T HN 0.248 8.595 8.240 0.214 0.022 0.522 198 I N 6.859 127.442 120.570 0.021 0.000 2.823 198 I HA -0.121 3.936 4.170 -0.188 0.000 0.290 198 I C -0.090 176.001 176.117 -0.042 0.000 1.091 198 I CA -1.078 60.166 61.300 -0.094 0.000 1.365 198 I CB 0.022 37.939 38.000 -0.138 0.000 1.427 198 I HN 0.684 8.870 8.210 0.122 0.097 0.583 199 K N 1.985 122.334 120.400 -0.085 0.000 2.007 199 K HA 0.159 4.488 4.320 0.015 0.000 0.251 199 K C -1.290 175.303 176.600 -0.012 0.000 0.799 199 K CA -0.662 55.618 56.287 -0.013 0.000 0.656 199 K CB 2.995 35.516 32.500 0.034 0.000 1.646 199 K HN -0.771 7.320 8.250 -0.168 0.059 0.479 200 K N -2.159 118.266 120.400 0.042 0.000 2.462 200 K HA 0.038 4.376 4.320 0.031 0.000 0.201 200 K C -0.844 175.828 176.600 0.120 0.000 1.268 200 K CA 1.094 57.415 56.287 0.056 0.000 0.933 200 K CB 1.083 33.614 32.500 0.051 0.000 1.162 200 K HN 0.280 8.571 8.250 0.067 0.000 0.527 201 E N -1.425 118.877 120.200 0.170 0.000 4.230 201 E HA 0.215 4.731 4.350 0.276 0.000 0.216 201 E C 0.334 177.117 176.600 0.304 0.000 1.132 201 E CA -1.444 55.094 56.400 0.230 0.000 1.404 201 E CB -0.070 29.705 29.700 0.124 0.000 1.183 201 E HN -0.166 8.282 8.360 0.147 0.000 0.431 202 W N -1.037 120.269 121.300 0.010 0.000 2.387 202 W HA -0.211 4.448 4.660 -0.001 0.000 0.272 202 W C -0.596 175.921 176.519 -0.004 0.000 1.224 202 W CA 1.291 58.637 57.345 0.001 0.000 1.210 202 W CB -0.586 28.875 29.460 0.002 0.000 1.125 202 W HN 0.153 8.739 8.180 0.676 0.000 0.572 203 K N -1.609 118.619 120.400 -0.287 0.000 2.811 203 K HA 0.192 4.204 4.320 -0.514 0.000 0.217 203 K C -1.276 175.239 176.600 -0.142 0.000 1.115 203 K CA -0.309 55.727 56.287 -0.419 0.000 1.179 203 K CB -0.273 31.920 32.500 -0.512 0.000 0.994 203 K HN -0.414 7.862 8.250 0.122 0.047 0.464 204 D N 0.000 120.366 120.400 -0.056 0.000 6.856 204 D HA 0.000 4.620 4.640 -0.033 0.000 0.175 204 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 204 D CB 0.000 40.815 40.800 0.024 0.000 0.688 204 D HN 0.000 8.262 8.370 -0.031 0.089 0.683