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 1isk_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNTPEHMTAV VQRYVAALNA GDLDGIVALF ADDATVEDPV GSEPRSGTAA DATA SEQUENCE IREFYANSLK LPLAVELTQE VRAVANEAAF AFTVSFEYQG RKTVVAPIDH DATA SEQUENCE FRFNGAGKVV SMRALFGEKN IHAGA 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 4.476 4.480 -0.007 0.000 0.227 1 M C 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 N N -0.396 118.289 118.700 -0.026 0.000 5.824 2 N HA 0.059 4.747 4.740 -0.086 0.000 0.136 2 N C -2.243 173.260 175.510 -0.011 0.000 0.985 2 N CA 0.985 54.003 53.050 -0.054 0.000 1.193 2 N CB 0.583 39.021 38.487 -0.083 0.000 1.465 2 N HN 0.160 8.540 8.380 0.001 0.000 1.079 3 T N -0.155 114.409 114.554 0.015 0.000 2.894 3 T HA 0.358 4.727 4.350 0.031 0.000 0.309 3 T C -1.195 173.554 174.700 0.082 0.000 1.208 3 T CA -2.513 59.618 62.100 0.051 0.000 1.016 3 T CB 2.325 71.238 68.868 0.075 0.000 1.192 3 T HN -0.471 7.774 8.240 0.009 0.000 0.491 4 P HA 0.058 4.549 4.420 0.118 0.000 0.227 4 P C 1.029 178.400 177.300 0.119 0.000 1.161 4 P CA 1.539 64.697 63.100 0.098 0.000 0.788 4 P CB 0.599 32.340 31.700 0.067 0.000 0.822 5 E N -0.753 119.510 120.200 0.105 0.000 2.015 5 E HA -0.327 4.068 4.350 0.076 0.000 0.191 5 E C 1.846 178.538 176.600 0.153 0.000 0.991 5 E CA 3.851 60.307 56.400 0.093 0.000 0.802 5 E CB -0.149 29.581 29.700 0.049 0.000 0.759 5 E HN 0.157 8.544 8.360 0.089 0.026 0.447 6 H N 0.290 119.411 119.070 0.085 0.000 2.357 6 H HA -0.199 4.413 4.556 0.094 0.000 0.301 6 H C 2.557 178.004 175.328 0.198 0.000 1.082 6 H CA 2.419 58.535 56.048 0.113 0.000 1.342 6 H CB 0.374 30.192 29.762 0.094 0.000 1.389 6 H HN -0.674 7.751 8.280 0.242 0.000 0.511 7 M N -1.456 118.368 119.600 0.373 0.000 2.065 7 M HA -0.455 4.515 4.480 0.816 0.000 0.259 7 M C 2.183 178.720 176.300 0.394 0.000 1.069 7 M CA 4.494 60.117 55.300 0.538 0.000 1.110 7 M CB 0.012 32.873 32.600 0.435 0.000 1.328 7 M HN 0.030 8.493 8.290 0.289 0.000 0.405 8 T N 1.264 115.967 114.554 0.248 0.000 2.684 8 T HA -0.403 4.026 4.350 0.132 0.000 0.267 8 T C 1.546 176.309 174.700 0.105 0.000 1.036 8 T CA 4.249 66.436 62.100 0.144 0.000 1.148 8 T CB -0.605 68.324 68.868 0.101 0.000 0.863 8 T HN 0.030 8.275 8.240 0.221 0.127 0.436 9 A N 1.095 123.995 122.820 0.133 0.000 1.903 9 A HA -0.318 4.036 4.320 0.057 0.000 0.219 9 A C 2.102 179.750 177.584 0.107 0.000 1.191 9 A CA 3.200 55.301 52.037 0.108 0.000 0.638 9 A CB -0.996 18.083 19.000 0.132 0.000 0.823 9 A HN -0.177 8.069 8.150 0.161 0.000 0.451 10 V N -0.850 119.160 119.914 0.161 0.000 2.287 10 V HA -0.463 3.711 4.120 0.091 0.000 0.248 10 V C 2.003 178.120 176.094 0.038 0.000 1.053 10 V CA 3.795 66.151 62.300 0.093 0.000 1.027 10 V CB -0.539 31.338 31.823 0.091 0.000 0.646 10 V HN -0.172 8.093 8.190 0.242 0.070 0.447 11 V N 0.096 120.042 119.914 0.053 0.000 2.324 11 V HA -0.593 3.633 4.120 0.178 0.000 0.250 11 V C 1.887 177.936 176.094 -0.074 0.000 1.060 11 V CA 4.811 67.133 62.300 0.036 0.000 1.042 11 V CB -0.382 31.419 31.823 -0.035 0.000 0.650 11 V HN -0.163 8.005 8.190 0.096 0.079 0.450 12 Q N -0.656 119.097 119.800 -0.080 0.000 2.050 12 Q HA -0.413 3.826 4.340 -0.167 0.000 0.202 12 Q C 2.106 178.078 176.000 -0.046 0.000 0.980 12 Q CA 3.893 59.641 55.803 -0.091 0.000 0.840 12 Q CB -0.195 28.512 28.738 -0.053 0.000 0.898 12 Q HN 0.101 8.259 8.270 -0.037 0.090 0.424 13 R N -0.505 119.993 120.500 -0.005 0.000 2.091 13 R HA -0.399 3.925 4.340 -0.026 0.000 0.238 13 R C 2.280 178.572 176.300 -0.014 0.000 1.136 13 R CA 3.631 59.727 56.100 -0.007 0.000 0.959 13 R CB -0.151 30.158 30.300 0.015 0.000 0.856 13 R HN -0.327 7.882 8.270 0.014 0.069 0.437 14 Y N 0.186 120.417 120.300 -0.116 0.000 2.114 14 Y HA -0.401 4.071 4.550 -0.131 0.000 0.284 14 Y C 1.768 177.581 175.900 -0.144 0.000 1.143 14 Y CA 3.633 61.655 58.100 -0.130 0.000 1.135 14 Y CB -0.149 38.239 38.460 -0.119 0.000 0.980 14 Y HN -0.020 8.268 8.280 0.144 0.077 0.499 15 V N 0.016 119.889 119.914 -0.069 0.000 2.252 15 V HA -0.652 3.309 4.120 -0.265 0.000 0.249 15 V C 1.873 177.832 176.094 -0.225 0.000 1.056 15 V CA 4.456 66.639 62.300 -0.194 0.000 1.022 15 V CB -0.751 30.967 31.823 -0.175 0.000 0.641 15 V HN 0.054 8.278 8.190 0.057 0.000 0.445 16 A N -0.459 122.267 122.820 -0.157 0.000 1.892 16 A HA -0.484 3.769 4.320 -0.112 0.000 0.218 16 A C 1.538 179.017 177.584 -0.176 0.000 1.188 16 A CA 3.453 55.410 52.037 -0.132 0.000 0.631 16 A CB -0.954 17.992 19.000 -0.091 0.000 0.822 16 A HN 0.093 8.170 8.150 -0.121 0.000 0.447 17 A N -1.962 120.722 122.820 -0.227 0.000 2.019 17 A HA -0.166 4.242 4.320 -0.196 -0.204 0.219 17 A C 1.633 179.010 177.584 -0.345 0.000 1.164 17 A CA 2.511 54.389 52.037 -0.265 0.000 0.644 17 A CB -0.612 18.221 19.000 -0.278 0.000 0.805 17 A HN -0.073 7.871 8.150 -0.218 0.074 0.449 18 L N -0.404 120.554 121.223 -0.442 0.000 2.007 18 L HA -0.346 3.706 4.340 -0.480 0.000 0.205 18 L C 1.741 178.465 176.870 -0.243 0.000 1.073 18 L CA 3.039 57.620 54.840 -0.431 0.000 0.744 18 L CB -0.204 41.544 42.059 -0.519 0.000 0.898 18 L HN 0.026 7.815 8.230 -0.463 0.164 0.435 19 N N -1.024 117.565 118.700 -0.185 0.000 2.061 19 N HA -0.394 4.295 4.740 -0.085 0.000 0.193 19 N C 2.599 178.048 175.510 -0.103 0.000 1.030 19 N CA 2.760 55.745 53.050 -0.108 0.000 0.856 19 N CB -0.093 38.348 38.487 -0.077 0.000 1.023 19 N HN 0.117 8.277 8.380 -0.199 0.101 0.424 20 A N -3.401 119.348 122.820 -0.118 0.000 2.024 20 A HA -0.152 4.122 4.320 -0.077 0.000 0.220 20 A C 0.504 178.024 177.584 -0.107 0.000 1.164 20 A CA 0.971 52.947 52.037 -0.101 0.000 0.643 20 A CB 0.028 18.966 19.000 -0.105 0.000 0.806 20 A HN 0.080 8.039 8.150 -0.137 0.108 0.451 21 G N -1.273 107.442 108.800 -0.143 0.000 2.324 21 G HA2 -0.286 3.633 3.960 -0.174 0.000 0.292 21 G HA3 -0.286 3.609 3.960 -0.108 0.000 0.292 21 G C -0.809 174.010 174.900 -0.135 0.000 1.079 21 G CA 0.173 45.188 45.100 -0.141 0.000 1.026 21 G HN -0.419 7.593 8.290 -0.176 0.173 0.506 22 D N -1.581 118.719 120.400 -0.167 0.000 2.473 22 D HA 0.297 4.870 4.640 -0.111 0.000 0.226 22 D C -0.451 175.747 176.300 -0.169 0.000 1.089 22 D CA -1.276 52.638 54.000 -0.143 0.000 0.883 22 D CB -0.015 40.705 40.800 -0.133 0.000 1.029 22 D HN -0.113 8.133 8.370 -0.206 0.000 0.517 23 L N 2.201 123.346 121.223 -0.131 0.000 2.017 23 L HA -0.390 3.847 4.340 -0.171 0.000 0.208 23 L C 1.471 178.283 176.870 -0.098 0.000 1.073 23 L CA 3.673 58.447 54.840 -0.109 0.000 0.745 23 L CB -0.242 41.797 42.059 -0.034 0.000 0.894 23 L HN 0.059 8.228 8.230 -0.101 0.000 0.432 24 D N -1.198 119.150 120.400 -0.088 0.000 2.116 24 D HA -0.327 4.263 4.640 -0.082 0.000 0.193 24 D C 2.178 178.399 176.300 -0.132 0.000 0.998 24 D CA 3.543 57.487 54.000 -0.093 0.000 0.836 24 D CB -0.841 39.914 40.800 -0.074 0.000 0.951 24 D HN 0.150 8.474 8.370 -0.077 0.000 0.449 25 G N -0.179 108.541 108.800 -0.134 0.000 2.505 25 G HA2 -0.236 3.645 3.960 -0.132 0.000 0.214 25 G HA3 -0.236 3.807 3.960 -0.135 -0.165 0.214 25 G C 1.456 176.247 174.900 -0.182 0.000 1.237 25 G CA 1.504 46.517 45.100 -0.145 0.000 0.802 25 G HN -0.152 7.989 8.290 -0.125 0.074 0.549 26 I N 1.976 122.429 120.570 -0.195 0.000 2.229 26 I HA -0.625 3.474 4.170 -0.119 0.000 0.250 26 I C 1.896 177.908 176.117 -0.175 0.000 1.096 26 I CA 3.680 64.884 61.300 -0.160 0.000 1.358 26 I CB -0.270 37.520 38.000 -0.350 0.000 1.047 26 I HN 0.291 8.379 8.210 -0.212 -0.004 0.422 27 V N -0.905 118.816 119.914 -0.323 0.000 2.358 27 V HA -0.372 2.744 4.120 -1.674 0.000 0.246 27 V C 1.122 176.705 176.094 -0.851 0.000 1.047 27 V CA 3.719 65.552 62.300 -0.778 0.000 1.035 27 V CB -0.416 31.241 31.823 -0.277 0.000 0.658 27 V HN 0.306 8.252 8.190 -0.209 0.118 0.452 28 A N -3.195 119.371 122.820 -0.424 0.000 2.172 28 A HA -0.131 4.013 4.320 -0.293 0.000 0.216 28 A C 0.769 178.189 177.584 -0.272 0.000 1.154 28 A CA 1.617 53.476 52.037 -0.296 0.000 0.701 28 A CB -0.303 18.591 19.000 -0.177 0.000 0.789 28 A HN -0.578 7.192 8.150 -0.304 0.198 0.465 29 L N -1.786 119.256 121.223 -0.301 0.000 1.982 29 L HA -0.162 4.124 4.340 -0.090 0.000 0.206 29 L C 0.798 177.606 176.870 -0.102 0.000 1.078 29 L CA 1.997 56.759 54.840 -0.130 0.000 0.749 29 L CB 0.693 42.759 42.059 0.012 0.000 0.894 29 L HN -0.387 7.496 8.230 -0.374 0.123 0.436 30 F N -6.824 113.095 119.950 -0.053 0.000 2.362 30 F HA 0.456 5.095 4.527 -0.072 -0.155 0.311 30 F C 0.264 176.056 175.800 -0.013 0.000 1.161 30 F CA -2.518 55.447 58.000 -0.057 0.000 1.085 30 F CB 0.406 39.359 39.000 -0.079 0.000 1.311 30 F HN -0.839 7.273 8.300 -0.314 0.000 0.524 31 A N -1.018 121.942 122.820 0.233 0.000 2.532 31 A HA -0.287 4.057 4.320 0.040 0.000 0.248 31 A C -0.896 176.736 177.584 0.080 0.000 1.118 31 A CA 1.100 53.215 52.037 0.129 0.000 0.805 31 A CB 0.300 19.396 19.000 0.160 0.000 1.068 31 A HN 0.577 8.778 8.150 0.301 0.130 0.518 32 D N -4.276 116.149 120.400 0.041 0.000 2.389 32 D HA -0.087 4.528 4.640 -0.042 0.000 0.206 32 D C -0.580 175.780 176.300 0.101 0.000 1.055 32 D CA 2.124 56.138 54.000 0.022 0.000 0.856 32 D CB 0.972 41.763 40.800 -0.014 0.000 0.957 32 D HN 0.217 8.611 8.370 0.040 0.000 0.509 33 D N -4.867 115.601 120.400 0.114 0.000 2.535 33 D HA -0.011 4.687 4.640 0.096 0.000 0.229 33 D C -0.691 175.677 176.300 0.113 0.000 1.238 33 D CA -0.852 53.207 54.000 0.099 0.000 0.824 33 D CB -0.776 40.061 40.800 0.061 0.000 1.045 33 D HN -0.369 8.033 8.370 0.111 0.035 0.500 34 A N 0.679 123.610 122.820 0.184 0.000 2.364 34 A HA -0.066 4.403 4.320 0.098 -0.090 0.258 34 A C -0.577 177.040 177.584 0.054 0.000 1.131 34 A CA 0.581 52.701 52.037 0.138 0.000 0.800 34 A CB 1.118 20.253 19.000 0.225 0.000 1.086 34 A HN -0.270 7.986 8.150 0.275 0.059 0.508 35 T N -3.814 110.725 114.554 -0.024 0.000 2.881 35 T HA 0.698 5.213 4.350 -0.055 -0.198 0.291 35 T C -1.089 173.525 174.700 -0.142 0.000 0.990 35 T CA -1.934 60.125 62.100 -0.068 0.000 0.976 35 T CB 1.443 70.281 68.868 -0.049 0.000 0.970 35 T HN -0.043 8.073 8.240 -0.036 0.103 0.438 36 V N 5.789 125.591 119.914 -0.186 0.000 2.481 36 V HA 0.228 4.323 4.120 -0.228 -0.112 0.286 36 V C -1.419 174.521 176.094 -0.256 0.000 1.042 36 V CA -0.460 61.692 62.300 -0.246 0.000 0.928 36 V CB 1.693 33.318 31.823 -0.330 0.000 0.986 36 V HN 1.011 9.104 8.190 -0.161 0.000 0.462 37 E N 5.390 125.456 120.200 -0.223 0.000 3.666 37 E HA 0.215 4.389 4.350 -0.293 0.000 0.230 37 E C -2.595 173.892 176.600 -0.189 0.000 1.235 37 E CA -0.646 55.619 56.400 -0.225 0.000 1.096 37 E CB 1.952 31.554 29.700 -0.163 0.000 1.287 37 E HN 0.160 8.331 8.360 -0.176 0.083 0.406 38 D N 2.429 122.681 120.400 -0.247 0.000 2.857 38 D HA 0.353 4.941 4.640 -0.086 0.000 0.227 38 D C -2.046 174.148 176.300 -0.178 0.000 1.192 38 D CA -2.893 51.046 54.000 -0.102 0.000 0.857 38 D CB 2.341 43.209 40.800 0.113 0.000 1.645 38 D HN -0.255 7.852 8.370 -0.438 0.000 0.482 39 P HA 0.022 4.397 4.420 -0.075 0.000 0.211 39 P C -1.669 175.578 177.300 -0.088 0.000 1.188 39 P CA 1.298 64.285 63.100 -0.190 0.000 0.904 39 P CB 0.732 32.036 31.700 -0.660 0.000 0.765 40 V N -5.600 114.268 119.914 -0.077 0.000 3.156 40 V HA 0.207 4.302 4.120 -0.043 0.000 0.306 40 V C 0.068 176.158 176.094 -0.008 0.000 1.468 40 V CA -1.625 60.678 62.300 0.005 0.000 1.047 40 V CB 1.373 33.271 31.823 0.125 0.000 1.078 40 V HN -0.597 7.500 8.190 -0.155 0.000 0.468 41 G N 0.789 109.593 108.800 0.007 0.000 2.227 41 G HA2 -0.283 3.692 3.960 0.025 0.000 0.168 41 G HA3 -0.283 3.670 3.960 -0.012 0.000 0.168 41 G C -0.654 174.229 174.900 -0.029 0.000 1.006 41 G CA -0.009 45.090 45.100 -0.002 0.000 0.684 41 G HN 0.122 8.420 8.290 0.013 0.000 0.489 42 S N -2.627 113.048 115.700 -0.041 0.000 3.681 42 S HA -0.444 3.995 4.470 -0.051 0.000 0.473 42 S C -0.878 173.682 174.600 -0.067 0.000 0.830 42 S CA 0.563 58.735 58.200 -0.048 0.000 1.355 42 S CB -1.163 62.020 63.200 -0.029 0.000 0.892 42 S HN -0.094 8.192 8.310 -0.041 0.000 0.649 43 E N -0.164 119.976 120.200 -0.100 0.000 3.152 43 E HA 0.153 4.448 4.350 -0.092 0.000 0.320 43 E C -2.611 173.888 176.600 -0.168 0.000 1.108 43 E CA -1.790 54.538 56.400 -0.119 0.000 1.032 43 E CB 0.653 30.281 29.700 -0.120 0.000 1.351 43 E HN -0.061 8.230 8.360 -0.116 0.000 0.391 44 P HA 0.166 4.593 4.420 -0.223 -0.141 0.275 44 P C -0.947 176.265 177.300 -0.148 0.000 1.227 44 P CA -0.341 62.659 63.100 -0.167 0.000 0.781 44 P CB 1.070 32.695 31.700 -0.125 0.000 0.906 45 R N 2.089 122.486 120.500 -0.172 0.000 2.637 45 R HA 0.320 4.604 4.340 -0.093 0.000 0.291 45 R C -1.508 174.745 176.300 -0.078 0.000 0.963 45 R CA -1.019 55.009 56.100 -0.119 0.000 0.901 45 R CB 3.436 33.656 30.300 -0.134 0.000 1.160 45 R HN 0.651 8.788 8.270 -0.222 0.000 0.457 46 S N 1.057 116.736 115.700 -0.035 0.000 2.532 46 S HA 0.814 5.447 4.470 -0.003 -0.164 0.301 46 S C -0.146 174.473 174.600 0.032 0.000 1.083 46 S CA -1.296 56.904 58.200 -0.000 0.000 1.025 46 S CB 2.502 65.703 63.200 0.001 0.000 1.056 46 S HN 0.183 8.474 8.310 -0.031 0.000 0.494 47 G N 3.088 111.931 108.800 0.072 0.000 2.712 47 G HA2 -0.259 3.882 3.960 0.094 0.000 0.686 47 G HA3 -0.259 3.739 3.960 0.064 0.000 0.686 47 G C 0.461 175.443 174.900 0.138 0.000 1.181 47 G CA -0.086 45.068 45.100 0.090 0.000 0.762 47 G HN 0.415 8.759 8.290 0.089 0.000 0.641 48 T N -0.685 113.957 114.554 0.146 0.000 2.977 48 T HA -0.304 4.219 4.350 0.287 0.000 0.271 48 T C 1.638 176.421 174.700 0.138 0.000 1.105 48 T CA 2.974 65.179 62.100 0.175 0.000 1.116 48 T CB -0.343 68.585 68.868 0.099 0.000 0.878 48 T HN -0.038 8.268 8.240 0.111 0.000 0.509 49 A N 2.102 124.979 122.820 0.095 0.000 1.832 49 A HA -0.254 4.109 4.320 0.071 0.000 0.214 49 A C 0.972 178.606 177.584 0.083 0.000 1.204 49 A CA 2.624 54.706 52.037 0.074 0.000 0.606 49 A CB -1.097 17.933 19.000 0.049 0.000 0.849 49 A HN -0.030 8.126 8.150 0.083 0.044 0.445 50 A N -1.588 121.274 122.820 0.069 0.000 1.930 50 A HA -0.258 4.094 4.320 0.052 0.000 0.217 50 A C 2.233 179.871 177.584 0.090 0.000 1.175 50 A CA 2.622 54.691 52.037 0.054 0.000 0.627 50 A CB -0.697 18.308 19.000 0.010 0.000 0.815 50 A HN -0.076 8.110 8.150 0.059 0.000 0.443 51 I N -0.832 119.809 120.570 0.119 0.000 2.072 51 I HA -0.592 3.612 4.170 0.056 0.000 0.235 51 I C 1.338 177.622 176.117 0.279 0.000 1.058 51 I CA 4.574 65.975 61.300 0.168 0.000 1.320 51 I CB -0.200 37.962 38.000 0.270 0.000 1.047 51 I HN 0.525 8.696 8.210 0.123 0.113 0.397 52 R N -0.793 119.887 120.500 0.301 0.000 2.103 52 R HA -0.459 4.104 4.340 0.371 0.000 0.242 52 R C 2.412 178.820 176.300 0.180 0.000 1.142 52 R CA 3.640 59.897 56.100 0.262 0.000 0.960 52 R CB -0.434 29.965 30.300 0.164 0.000 0.858 52 R HN 0.007 8.305 8.270 0.269 0.133 0.439 53 E N -1.747 118.539 120.200 0.144 0.000 2.070 53 E HA -0.362 4.039 4.350 0.085 0.000 0.197 53 E C 2.254 178.936 176.600 0.137 0.000 1.004 53 E CA 3.312 59.780 56.400 0.113 0.000 0.805 53 E CB -0.381 29.375 29.700 0.093 0.000 0.744 53 E HN 0.016 8.345 8.360 0.138 0.113 0.451 54 F N 1.925 121.867 119.950 -0.013 0.000 2.039 54 F HA -0.337 4.159 4.527 -0.051 0.000 0.294 54 F C 1.711 177.507 175.800 -0.007 0.000 1.130 54 F CA 2.747 60.707 58.000 -0.066 0.000 1.189 54 F CB -0.181 38.708 39.000 -0.186 0.000 0.983 54 F HN -0.138 8.242 8.300 0.259 0.075 0.471 55 Y N -1.613 118.477 120.300 -0.349 0.000 2.271 55 Y HA -0.568 3.505 4.550 -0.796 0.000 0.284 55 Y C 2.306 178.024 175.900 -0.303 0.000 1.189 55 Y CA 3.001 60.833 58.100 -0.446 0.000 1.229 55 Y CB -1.347 37.036 38.460 -0.127 0.000 0.973 55 Y HN 0.278 8.540 8.280 -0.030 0.000 0.537 56 A N -1.241 121.576 122.820 -0.005 0.000 1.843 56 A HA -0.327 3.979 4.320 -0.025 0.000 0.213 56 A C 1.638 179.188 177.584 -0.057 0.000 1.202 56 A CA 2.733 54.759 52.037 -0.018 0.000 0.607 56 A CB -0.692 18.320 19.000 0.020 0.000 0.847 56 A HN 0.373 8.420 8.150 0.046 0.131 0.445 57 N N -1.707 116.965 118.700 -0.046 0.000 2.348 57 N HA -0.297 4.437 4.740 -0.010 0.000 0.185 57 N C 1.814 177.272 175.510 -0.087 0.000 1.019 57 N CA 2.558 55.590 53.050 -0.030 0.000 0.880 57 N CB 0.261 38.768 38.487 0.034 0.000 0.965 57 N HN -0.299 8.073 8.380 -0.014 0.000 0.437 58 S N 0.291 115.861 115.700 -0.218 0.000 2.341 58 S HA -0.131 4.228 4.470 -0.186 0.000 0.216 58 S C 1.878 176.386 174.600 -0.153 0.000 1.034 58 S CA 3.216 61.259 58.200 -0.261 0.000 0.964 58 S CB 0.559 63.428 63.200 -0.552 0.000 0.882 58 S HN -0.047 7.945 8.310 -0.295 0.141 0.469 59 L N 1.166 122.307 121.223 -0.136 0.000 2.349 59 L HA -0.315 3.970 4.340 -0.090 0.000 0.220 59 L C 0.752 177.585 176.870 -0.062 0.000 1.130 59 L CA 2.584 57.369 54.840 -0.092 0.000 0.791 59 L CB -0.279 41.726 42.059 -0.090 0.000 0.918 59 L HN -0.036 7.992 8.230 -0.153 0.110 0.444 60 K N -2.321 118.046 120.400 -0.055 0.000 2.228 60 K HA -0.325 3.981 4.320 -0.023 0.000 0.205 60 K C 0.298 176.888 176.600 -0.017 0.000 1.045 60 K CA 2.169 58.439 56.287 -0.028 0.000 0.931 60 K CB -0.131 32.359 32.500 -0.017 0.000 0.727 60 K HN -0.419 7.715 8.250 -0.070 0.075 0.458 61 L N 2.044 123.250 121.223 -0.027 0.000 2.292 61 L HA 0.344 4.689 4.340 0.009 0.000 0.284 61 L C -2.106 174.757 176.870 -0.010 0.000 1.065 61 L CA -3.013 51.820 54.840 -0.012 0.000 0.806 61 L CB 0.882 42.924 42.059 -0.027 0.000 1.175 61 L HN -0.280 7.780 8.230 -0.049 0.140 0.431 62 P HA 0.115 4.535 4.420 -0.001 0.000 0.244 62 P C -1.657 175.659 177.300 0.026 0.000 1.769 62 P CA -0.661 62.444 63.100 0.010 0.000 1.102 62 P CB -2.088 29.619 31.700 0.013 0.000 1.937 63 L N -1.412 119.824 121.223 0.022 0.000 2.271 63 L HA 0.901 5.405 4.340 0.085 -0.113 0.265 63 L C -0.946 175.947 176.870 0.038 0.000 1.013 63 L CA -2.944 51.929 54.840 0.054 0.000 0.820 63 L CB 1.980 44.066 42.059 0.045 0.000 1.352 63 L HN -0.372 7.826 8.230 -0.001 0.031 0.443 64 A N 0.329 123.189 122.820 0.066 0.000 2.457 64 A HA 0.429 4.905 4.320 0.027 -0.140 0.283 64 A C -1.232 176.408 177.584 0.093 0.000 1.166 64 A CA -0.858 51.211 52.037 0.054 0.000 0.740 64 A CB 1.718 20.745 19.000 0.045 0.000 1.181 64 A HN 0.119 8.224 8.150 0.100 0.104 0.446 65 V N 6.411 126.381 119.914 0.093 0.000 2.649 65 V HA 0.467 4.953 4.120 0.261 -0.209 0.292 65 V C -0.239 175.944 176.094 0.148 0.000 1.055 65 V CA -0.723 61.687 62.300 0.184 0.000 1.023 65 V CB 1.247 33.173 31.823 0.171 0.000 0.992 65 V HN 0.379 8.596 8.190 0.045 0.000 0.480 66 E N 3.446 123.786 120.200 0.234 0.000 2.378 66 E HA 0.178 4.594 4.350 0.110 0.000 0.283 66 E C -2.089 174.656 176.600 0.241 0.000 0.979 66 E CA -1.746 54.755 56.400 0.169 0.000 0.795 66 E CB 2.853 32.619 29.700 0.111 0.000 1.221 66 E HN 0.287 8.856 8.360 0.349 0.000 0.428 67 L N 4.473 125.807 121.223 0.186 0.000 2.452 67 L HA -0.089 4.459 4.340 0.347 0.000 0.267 67 L C 0.519 177.487 176.870 0.163 0.000 1.188 67 L CA 1.691 56.659 54.840 0.214 0.000 0.821 67 L CB 0.812 42.943 42.059 0.121 0.000 1.102 67 L HN 0.572 8.867 8.230 0.109 0.000 0.470 68 T N 1.696 116.351 114.554 0.170 0.000 3.684 68 T HA 0.104 4.514 4.350 0.101 0.000 0.317 68 T C -0.984 173.782 174.700 0.111 0.000 0.922 68 T CA 0.316 62.491 62.100 0.124 0.000 0.999 68 T CB -0.028 68.916 68.868 0.127 0.000 1.204 68 T HN 0.448 8.813 8.240 0.208 0.000 0.534 69 Q N -0.010 119.865 119.800 0.125 0.000 1.678 69 Q HA 0.420 4.810 4.340 0.082 0.000 0.146 69 Q C -0.482 175.580 176.000 0.103 0.000 0.446 69 Q CA -0.302 55.565 55.803 0.106 0.000 0.743 69 Q CB 1.193 30.000 28.738 0.115 0.000 0.832 69 Q HN 0.117 8.476 8.270 0.147 0.000 0.227 70 E N -1.981 118.300 120.200 0.136 0.000 2.368 70 E HA 0.244 4.653 4.350 0.097 0.000 0.267 70 E C -2.932 173.776 176.600 0.181 0.000 1.216 70 E CA -0.017 56.455 56.400 0.120 0.000 0.891 70 E CB 4.168 33.919 29.700 0.085 0.000 1.524 70 E HN 0.137 8.605 8.360 0.180 0.000 0.445 71 V N 0.085 120.087 119.914 0.147 0.000 2.604 71 V HA 0.190 4.511 4.120 0.336 0.000 0.305 71 V C -1.258 174.916 176.094 0.132 0.000 1.043 71 V CA -1.174 61.246 62.300 0.201 0.000 0.888 71 V CB 1.650 33.556 31.823 0.138 0.000 0.995 71 V HN 0.234 8.485 8.190 0.102 0.000 0.429 72 R N 5.298 125.871 120.500 0.122 0.000 2.575 72 R HA 0.204 4.578 4.340 0.057 0.000 0.281 72 R C -1.076 175.253 176.300 0.050 0.000 1.272 72 R CA -2.315 53.820 56.100 0.058 0.000 1.417 72 R CB -1.233 29.075 30.300 0.014 0.000 1.121 72 R HN 0.210 8.507 8.270 0.154 0.064 0.583 73 A N 5.188 128.054 122.820 0.078 0.000 2.437 73 A HA 0.169 4.703 4.320 0.120 -0.143 0.303 73 A C -0.928 176.687 177.584 0.052 0.000 1.324 73 A CA -0.237 51.860 52.037 0.101 0.000 0.983 73 A CB 0.290 19.380 19.000 0.149 0.000 1.142 73 A HN 0.246 8.445 8.150 0.082 0.000 0.541 74 V N 1.824 121.754 119.914 0.026 0.000 3.178 74 V HA 0.177 4.296 4.120 -0.000 0.000 0.302 74 V C -0.481 175.605 176.094 -0.013 0.000 1.262 74 V CA -0.851 61.447 62.300 -0.003 0.000 1.030 74 V CB 2.884 34.697 31.823 -0.016 0.000 1.074 74 V HN 0.685 8.892 8.190 0.029 0.000 0.438 75 A N 3.395 126.203 122.820 -0.021 0.000 2.578 75 A HA -0.304 4.004 4.320 -0.020 0.000 0.298 75 A C -0.292 177.281 177.584 -0.019 0.000 1.472 75 A CA 1.188 53.214 52.037 -0.018 0.000 0.734 75 A CB -2.078 16.913 19.000 -0.015 0.000 1.091 75 A HN 0.428 8.566 8.150 -0.020 0.000 0.426 76 N N -7.791 110.870 118.700 -0.065 0.000 2.677 76 N HA -0.459 4.139 4.740 -0.238 0.000 0.249 76 N C -1.600 173.836 175.510 -0.124 0.000 1.073 76 N CA 1.062 54.017 53.050 -0.159 0.000 0.737 76 N CB -1.553 36.857 38.487 -0.127 0.000 0.999 76 N HN 0.250 8.592 8.380 -0.065 0.000 0.543 77 E N -5.966 114.250 120.200 0.028 0.000 2.343 77 E HA 0.522 5.214 4.350 0.481 -0.053 0.278 77 E C -2.496 174.242 176.600 0.230 0.000 0.910 77 E CA -2.024 54.526 56.400 0.250 0.000 0.757 77 E CB 4.073 33.914 29.700 0.236 0.000 1.218 77 E HN -0.427 7.778 8.360 0.012 0.162 0.435 78 A N 2.466 125.438 122.820 0.253 0.000 2.260 78 A HA 0.362 4.856 4.320 0.101 -0.113 0.308 78 A C -2.058 175.333 177.584 -0.322 0.000 1.254 78 A CA -1.512 50.504 52.037 -0.035 0.000 0.874 78 A CB 1.643 20.623 19.000 -0.034 0.000 1.153 78 A HN 0.685 9.048 8.150 0.354 0.000 0.527 79 A N 6.030 128.780 122.820 -0.118 0.000 2.709 79 A HA 1.057 5.470 4.320 -0.253 -0.245 0.332 79 A C -1.332 176.238 177.584 -0.024 0.000 1.241 79 A CA -1.661 50.286 52.037 -0.151 0.000 0.782 79 A CB 0.990 19.869 19.000 -0.202 0.000 1.109 79 A HN 0.664 8.652 8.150 -0.022 0.149 0.472 80 F N 1.544 121.470 119.950 -0.040 0.000 2.572 80 F HA 0.446 5.045 4.527 0.038 -0.050 0.342 80 F C -2.955 172.935 175.800 0.150 0.000 1.064 80 F CA -2.925 55.108 58.000 0.054 0.000 1.008 80 F CB 3.055 42.096 39.000 0.068 0.000 1.303 80 F HN 0.324 8.395 8.300 -0.382 0.000 0.492 81 A N -1.980 121.080 122.820 0.400 0.000 2.343 81 A HA 0.552 5.045 4.320 0.103 -0.111 0.316 81 A C -2.321 175.573 177.584 0.516 0.000 1.104 81 A CA -1.544 50.656 52.037 0.271 0.000 0.768 81 A CB 2.399 21.471 19.000 0.121 0.000 1.213 81 A HN 0.016 8.454 8.150 0.480 0.000 0.456 82 F N -0.683 119.436 119.950 0.282 0.000 2.650 82 F HA 0.485 5.164 4.527 0.254 0.000 0.320 82 F C -2.541 173.372 175.800 0.188 0.000 1.091 82 F CA -2.384 55.789 58.000 0.287 0.000 0.962 82 F CB 2.948 42.213 39.000 0.440 0.000 1.363 82 F HN 0.563 8.824 8.300 -0.063 0.000 0.482 83 T N -2.616 112.083 114.554 0.242 0.000 2.949 83 T HA 0.711 5.182 4.350 -0.087 -0.173 0.287 83 T C -0.982 173.844 174.700 0.211 0.000 1.034 83 T CA -2.147 60.011 62.100 0.096 0.000 1.018 83 T CB 2.120 71.072 68.868 0.140 0.000 1.135 83 T HN 0.857 9.220 8.240 0.399 0.117 0.532 84 V N -1.892 118.089 119.914 0.112 0.000 2.488 84 V HA 0.444 4.812 4.120 0.201 -0.128 0.293 84 V C -2.327 173.906 176.094 0.232 0.000 1.027 84 V CA -1.848 60.541 62.300 0.149 0.000 0.862 84 V CB 2.422 34.272 31.823 0.045 0.000 1.008 84 V HN 0.745 8.864 8.190 0.042 0.096 0.428 85 S N 8.491 124.321 115.700 0.217 0.000 2.489 85 S HA 0.386 4.999 4.470 0.239 0.000 0.277 85 S C -1.163 173.620 174.600 0.304 0.000 1.230 85 S CA 0.094 58.429 58.200 0.225 0.000 1.053 85 S CB 0.655 63.921 63.200 0.110 0.000 0.955 85 S HN 0.268 8.560 8.310 0.166 0.117 0.488 86 F N 2.231 122.127 119.950 -0.089 0.000 2.635 86 F HA 0.489 4.952 4.527 -0.107 0.000 0.314 86 F C -2.919 172.769 175.800 -0.187 0.000 1.119 86 F CA -2.123 55.789 58.000 -0.145 0.000 1.000 86 F CB 2.703 41.580 39.000 -0.205 0.000 1.278 86 F HN 0.785 9.104 8.300 0.031 0.000 0.446 87 E N 1.812 121.875 120.200 -0.228 0.000 2.212 87 E HA 0.144 4.293 4.350 -0.394 -0.035 0.270 87 E C -2.216 174.277 176.600 -0.179 0.000 0.956 87 E CA -2.105 54.144 56.400 -0.252 0.000 0.825 87 E CB 2.327 31.967 29.700 -0.100 0.000 1.167 87 E HN 0.503 8.820 8.360 -0.072 0.000 0.400 88 Y N 3.185 123.438 120.300 -0.078 0.000 2.960 88 Y HA 0.004 4.575 4.550 0.036 0.000 0.343 88 Y C -0.761 175.135 175.900 -0.007 0.000 1.106 88 Y CA -2.255 55.839 58.100 -0.010 0.000 1.221 88 Y CB -0.766 37.684 38.460 -0.018 0.000 1.232 88 Y HN 0.158 8.282 8.280 0.008 0.160 0.577 89 Q N 2.547 122.442 119.800 0.159 0.000 2.383 89 Q HA -0.487 3.894 4.340 0.068 0.000 0.359 89 Q C -0.540 175.500 176.000 0.067 0.000 1.291 89 Q CA 1.112 56.971 55.803 0.093 0.000 1.076 89 Q CB -2.314 26.477 28.738 0.089 0.000 1.193 89 Q HN 0.241 8.831 8.270 0.137 -0.237 0.302 90 G N 0.291 109.117 108.800 0.045 0.000 2.284 90 G HA2 -0.455 3.516 3.960 0.018 0.000 0.230 90 G HA3 -0.455 3.522 3.960 0.027 0.000 0.230 90 G C -1.189 173.725 174.900 0.024 0.000 1.021 90 G CA -0.342 44.775 45.100 0.028 0.000 0.619 90 G HN 0.319 8.631 8.290 0.036 0.000 0.510 91 R N 1.363 121.893 120.500 0.049 0.000 2.596 91 R HA 0.132 4.483 4.340 0.017 0.000 0.267 91 R C -1.326 174.957 176.300 -0.029 0.000 1.026 91 R CA -0.632 55.491 56.100 0.039 0.000 1.087 91 R CB 1.929 32.295 30.300 0.110 0.000 1.132 91 R HN -0.288 7.799 8.270 0.086 0.235 0.531 92 K N 0.135 120.486 120.400 -0.083 0.000 2.422 92 K HA 0.256 4.414 4.320 -0.270 0.000 0.251 92 K C -2.251 174.159 176.600 -0.316 0.000 0.933 92 K CA -0.592 55.574 56.287 -0.201 0.000 0.798 92 K CB 3.759 36.188 32.500 -0.120 0.000 1.238 92 K HN 0.525 8.746 8.250 -0.049 0.000 0.428 93 T N 4.572 118.731 114.554 -0.658 0.000 3.012 93 T HA 0.312 4.631 4.350 -0.342 -0.175 0.330 93 T C -2.663 171.578 174.700 -0.764 0.000 1.321 93 T CA -0.458 61.158 62.100 -0.807 0.000 1.067 93 T CB 3.500 71.699 68.868 -1.115 0.000 1.235 93 T HN 0.502 8.283 8.240 -0.765 0.000 0.479 94 V N 6.059 125.897 119.914 -0.127 0.000 2.569 94 V HA 0.833 5.404 4.120 0.345 -0.244 0.301 94 V C -1.900 174.103 176.094 -0.152 0.000 1.044 94 V CA -2.681 59.673 62.300 0.089 0.000 0.874 94 V CB 2.854 34.705 31.823 0.047 0.000 1.002 94 V HN 0.486 8.499 8.190 -0.090 0.122 0.424 95 V N 9.053 128.981 119.914 0.025 0.000 2.973 95 V HA 0.580 4.651 4.120 -0.425 -0.207 0.314 95 V C -1.404 174.542 176.094 -0.246 0.000 1.066 95 V CA -2.571 59.598 62.300 -0.219 0.000 1.021 95 V CB 2.228 33.982 31.823 -0.115 0.000 1.076 95 V HN 0.537 8.862 8.190 0.224 0.000 0.462 96 A N 0.821 123.523 122.820 -0.197 0.000 3.317 96 A HA 0.705 5.093 4.320 -0.209 -0.194 0.307 96 A C -2.816 174.634 177.584 -0.223 0.000 1.003 96 A CA -3.069 48.886 52.037 -0.137 0.000 0.882 96 A CB 0.319 19.395 19.000 0.126 0.000 1.136 96 A HN 0.050 8.023 8.150 -0.145 0.090 0.488 97 P HA 0.046 4.487 4.420 -0.141 -0.105 0.276 97 P C -1.939 175.071 177.300 -0.484 0.000 1.252 97 P CA -1.182 61.683 63.100 -0.391 0.000 0.802 97 P CB 1.228 32.718 31.700 -0.351 0.000 1.035 98 I N -1.038 119.424 120.570 -0.180 0.000 2.362 98 I HA 0.168 4.340 4.170 -0.158 -0.098 0.289 98 I C -1.416 174.646 176.117 -0.092 0.000 0.994 98 I CA -0.815 60.408 61.300 -0.128 0.000 1.158 98 I CB 3.295 41.254 38.000 -0.068 0.000 1.315 98 I HN 0.190 8.241 8.210 -0.069 0.118 0.451 99 D N 9.850 130.048 120.400 -0.336 0.000 2.317 99 D HA 0.211 4.811 4.640 -0.067 0.000 0.234 99 D C -2.220 173.774 176.300 -0.511 0.000 1.112 99 D CA -0.105 53.623 54.000 -0.452 0.000 0.840 99 D CB 1.364 41.555 40.800 -1.015 0.000 1.078 99 D HN 0.287 8.279 8.370 -0.630 0.000 0.486 100 H N 5.949 124.824 119.070 -0.325 0.000 2.924 100 H HA 0.908 5.411 4.556 -0.535 -0.269 0.333 100 H C -2.136 173.097 175.328 -0.158 0.000 0.979 100 H CA -2.411 53.439 56.048 -0.330 0.000 1.326 100 H CB 2.292 31.949 29.762 -0.176 0.000 1.600 100 H HN 0.710 8.842 8.280 -0.076 0.102 0.520 101 F N 2.702 122.708 119.950 0.092 0.000 2.645 101 F HA 0.504 4.916 4.527 -0.192 0.000 0.310 101 F C -3.201 172.737 175.800 0.230 0.000 1.102 101 F CA -2.320 55.670 58.000 -0.015 0.000 0.952 101 F CB 2.242 41.160 39.000 -0.136 0.000 1.326 101 F HN 0.738 8.601 8.300 -0.730 0.000 0.456 102 R N -1.945 118.867 120.500 0.519 0.000 2.668 102 R HA 0.447 5.233 4.340 0.590 -0.092 0.279 102 R C -1.131 175.548 176.300 0.632 0.000 0.976 102 R CA -1.044 55.366 56.100 0.517 0.000 0.978 102 R CB 2.293 32.746 30.300 0.254 0.000 1.133 102 R HN 0.369 8.842 8.270 0.337 0.000 0.484 103 F N -3.265 116.788 119.950 0.171 0.000 2.858 103 F HA 0.409 5.122 4.527 0.079 -0.139 0.319 103 F C -2.488 173.356 175.800 0.073 0.000 1.166 103 F CA -1.755 56.310 58.000 0.108 0.000 0.899 103 F CB 1.706 40.773 39.000 0.112 0.000 1.332 103 F HN 0.481 8.888 8.300 0.178 0.000 0.461 104 N N 0.564 119.269 118.700 0.008 0.000 2.479 104 N HA 0.112 4.732 4.740 -0.200 0.000 0.285 104 N C 0.078 175.500 175.510 -0.147 0.000 1.075 104 N CA -0.930 52.050 53.050 -0.117 0.000 0.967 104 N CB 2.192 40.668 38.487 -0.019 0.000 1.137 104 N HN 0.125 8.483 8.380 0.182 0.131 0.472 105 G N 1.797 110.456 108.800 -0.235 0.000 2.198 105 G HA2 -0.237 3.579 3.960 -0.241 0.000 0.280 105 G HA3 -0.237 3.626 3.960 -0.163 0.000 0.280 105 G C -1.067 173.719 174.900 -0.190 0.000 0.954 105 G CA 1.802 46.778 45.100 -0.206 0.000 1.281 105 G HN 0.682 8.831 8.290 -0.234 0.000 0.373 106 A N 2.806 125.518 122.820 -0.180 0.000 2.445 106 A HA -0.014 4.017 4.320 -0.483 0.000 0.219 106 A C -0.880 176.705 177.584 0.002 0.000 2.870 106 A CA -0.106 51.813 52.037 -0.196 0.000 1.568 106 A CB 0.351 19.298 19.000 -0.087 0.000 0.172 106 A HN -0.650 7.495 8.150 -0.010 0.000 0.541 107 G N -0.931 107.994 108.800 0.208 0.000 2.155 107 G HA2 -0.229 3.846 3.960 0.193 0.000 0.135 107 G HA3 -0.229 3.773 3.960 0.070 0.000 0.135 107 G C -0.930 174.074 174.900 0.174 0.000 1.023 107 G CA -0.238 44.975 45.100 0.189 0.000 0.688 107 G HN 0.126 8.629 8.290 0.354 0.000 0.499 108 K N 1.974 122.524 120.400 0.250 0.000 2.307 108 K HA 0.142 4.534 4.320 0.121 0.000 0.240 108 K C -1.130 175.617 176.600 0.244 0.000 1.214 108 K CA -1.372 55.020 56.287 0.175 0.000 1.149 108 K CB -0.665 31.898 32.500 0.106 0.000 1.668 108 K HN -0.253 8.174 8.250 0.296 0.000 0.314 109 V N 5.595 125.630 119.914 0.202 0.000 2.406 109 V HA 0.109 4.582 4.120 0.287 -0.181 0.272 109 V C -0.603 175.585 176.094 0.157 0.000 1.043 109 V CA -0.749 61.648 62.300 0.162 0.000 0.915 109 V CB -0.081 31.659 31.823 -0.140 0.000 0.988 109 V HN -0.080 8.159 8.190 0.143 0.037 0.466 110 V N 7.198 127.191 119.914 0.132 0.000 3.556 110 V HA 0.199 4.407 4.120 0.146 0.000 0.287 110 V C -1.183 174.943 176.094 0.053 0.000 1.422 110 V CA 0.166 62.531 62.300 0.108 0.000 1.038 110 V CB 1.280 33.160 31.823 0.095 0.000 0.850 110 V HN 0.082 8.361 8.190 0.149 0.000 0.437 111 S N -0.273 115.452 115.700 0.041 0.000 2.572 111 S HA 0.599 5.214 4.470 -0.038 -0.168 0.274 111 S C -2.260 172.340 174.600 0.001 0.000 1.150 111 S CA -0.468 57.732 58.200 0.000 0.000 0.944 111 S CB 1.517 64.728 63.200 0.019 0.000 1.071 111 S HN -0.915 7.443 8.310 0.080 0.000 0.479 112 M N 2.215 121.773 119.600 -0.069 0.000 2.470 112 M HA 0.445 4.969 4.480 0.072 0.000 0.285 112 M C -2.704 173.531 176.300 -0.109 0.000 1.213 112 M CA -0.685 54.595 55.300 -0.033 0.000 0.901 112 M CB 4.708 37.253 32.600 -0.092 0.000 1.718 112 M HN 0.982 9.208 8.290 -0.107 0.000 0.469 113 R N -0.112 120.302 120.500 -0.143 0.000 2.604 113 R HA 0.460 4.781 4.340 -0.116 -0.051 0.270 113 R C -2.802 173.441 176.300 -0.094 0.000 1.052 113 R CA -0.562 55.444 56.100 -0.157 0.000 0.902 113 R CB 4.877 35.038 30.300 -0.231 0.000 1.233 113 R HN 0.989 9.054 8.270 -0.145 0.118 0.455 114 A N 4.322 127.131 122.820 -0.018 0.000 2.288 114 A HA 1.039 5.551 4.320 0.034 -0.172 0.328 114 A C -1.594 176.024 177.584 0.056 0.000 1.123 114 A CA -2.231 49.832 52.037 0.044 0.000 0.861 114 A CB 2.703 21.774 19.000 0.118 0.000 1.272 114 A HN 0.321 8.353 8.150 -0.030 0.099 0.490 115 L N -0.603 120.669 121.223 0.082 0.000 2.504 115 L HA 0.344 4.779 4.340 0.158 0.000 0.265 115 L C -1.727 175.242 176.870 0.165 0.000 0.975 115 L CA 0.202 55.114 54.840 0.119 0.000 0.864 115 L CB 3.049 45.152 42.059 0.073 0.000 1.212 115 L HN 0.385 8.555 8.230 0.062 0.097 0.416 116 F N 3.209 123.134 119.950 -0.042 0.000 2.712 116 F HA 0.405 4.887 4.527 -0.076 0.000 0.367 116 F C -1.365 174.418 175.800 -0.028 0.000 1.132 116 F CA -2.611 55.356 58.000 -0.055 0.000 1.066 116 F CB 2.017 40.979 39.000 -0.063 0.000 1.416 116 F HN -0.171 8.497 8.300 0.613 0.000 0.515 117 G N -1.218 107.016 108.800 -0.943 0.000 2.441 117 G HA2 -0.063 3.073 3.960 -1.373 0.000 0.294 117 G HA3 -0.063 3.597 3.960 -0.499 0.000 0.294 117 G C -1.922 172.639 174.900 -0.564 0.000 1.393 117 G CA -0.201 44.336 45.100 -0.937 0.000 0.796 117 G HN 0.033 8.004 8.290 -0.532 0.000 0.494 118 E N -1.573 118.420 120.200 -0.345 0.000 2.072 118 E HA -0.323 3.964 4.350 -0.105 0.000 0.191 118 E C 1.939 178.516 176.600 -0.038 0.000 0.985 118 E CA 1.920 58.239 56.400 -0.135 0.000 0.801 118 E CB 0.150 29.801 29.700 -0.082 0.000 0.750 118 E HN 0.112 8.274 8.360 -0.329 0.000 0.452 119 K N -0.449 119.922 120.400 -0.047 0.000 2.209 119 K HA -0.229 4.115 4.320 0.041 0.000 0.204 119 K C 0.918 177.580 176.600 0.104 0.000 1.048 119 K CA 2.198 58.496 56.287 0.018 0.000 0.940 119 K CB -0.552 31.940 32.500 -0.015 0.000 0.729 119 K HN 0.070 8.264 8.250 -0.095 0.000 0.451 120 N N -3.764 114.965 118.700 0.048 0.000 2.459 120 N HA -0.164 4.710 4.740 0.224 0.000 0.181 120 N C -0.913 174.638 175.510 0.069 0.000 1.046 120 N CA 1.420 54.541 53.050 0.117 0.000 0.904 120 N CB 0.464 38.951 38.487 0.001 0.000 0.964 120 N HN -0.161 8.042 8.380 -0.060 0.142 0.444 121 I N -1.459 119.158 120.570 0.079 0.000 2.353 121 I HA -0.075 4.098 4.170 -0.190 -0.117 0.293 121 I C -0.854 175.378 176.117 0.191 0.000 0.992 121 I CA -0.059 61.252 61.300 0.018 0.000 1.268 121 I CB 1.139 39.220 38.000 0.134 0.000 1.387 121 I HN -0.324 7.733 8.210 0.080 0.202 0.478 122 H N 5.404 124.541 119.070 0.111 0.000 2.791 122 H HA 0.363 4.947 4.556 0.046 0.000 0.272 122 H C -0.904 174.441 175.328 0.028 0.000 1.188 122 H CA -2.434 53.648 56.048 0.058 0.000 1.436 122 H CB 0.049 29.837 29.762 0.042 0.000 1.467 122 H HN 0.713 8.700 8.280 -0.286 0.121 0.500 123 A N 5.248 128.133 122.820 0.107 0.000 2.346 123 A HA 0.099 4.499 4.320 -0.045 -0.106 0.255 123 A C -0.577 177.019 177.584 0.021 0.000 1.113 123 A CA 0.198 52.253 52.037 0.030 0.000 0.798 123 A CB 0.700 19.733 19.000 0.055 0.000 1.073 123 A HN 0.540 8.766 8.150 0.127 0.000 0.502 124 G N -3.781 105.012 108.800 -0.012 0.000 2.320 124 G HA2 -0.129 3.835 3.960 0.006 0.000 0.297 124 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.297 124 G C -3.164 171.723 174.900 -0.023 0.000 1.344 124 G CA 0.012 45.108 45.100 -0.007 0.000 0.851 124 G HN -0.083 8.190 8.290 -0.027 0.000 0.567 125 A N 0.000 122.812 122.820 -0.013 0.000 2.254 125 A HA 0.000 4.309 4.320 -0.018 0.000 0.244 125 A CA 0.000 52.029 52.037 -0.014 0.000 0.836 125 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 125 A HN 0.000 8.147 8.150 -0.006 0.000 0.486