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 2kz1_1_A DATA FIRST_RESID 1 DATA SEQUENCE cDLPQTHSLG SRRTLMLLAQ MRKISLFScL KDRHDFGFPQ EEFGNQFQKA DATA SEQUENCE ETIPVLHEMI QQIFNLFSTK DSSAAWDETL LDKFYTELYQ QLNDLEAcVI DATA SEQUENCE QGVGVTETPL MKEDSILAVR KYFQRITLYL KEKKYSPcAW EVVRAEIMRS DATA SEQUENCE FSLSTNLQES LRSKE 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 c HA 0.000 4.560 4.570 -0.016 0.000 0.325 1 c C 0.000 174.079 174.090 -0.018 0.000 1.270 1 c CA 0.000 56.319 56.329 -0.016 0.000 1.963 1 c CB 0.000 42.500 42.510 -0.017 0.000 2.134 2 D N 4.454 124.841 120.400 -0.021 0.000 2.479 2 D HA 0.280 4.903 4.640 -0.028 0.000 0.218 2 D C -0.623 175.664 176.300 -0.022 0.000 1.131 2 D CA 0.360 54.344 54.000 -0.027 0.000 0.916 2 D CB -0.228 40.548 40.800 -0.040 0.000 1.022 2 D HN 0.501 8.859 8.370 -0.020 0.000 0.515 3 L N 3.506 124.719 121.223 -0.017 0.000 2.049 3 L HA 0.208 4.541 4.340 -0.012 0.000 0.203 3 L C -1.344 175.520 176.870 -0.011 0.000 1.074 3 L CA 0.609 55.442 54.840 -0.012 0.000 0.749 3 L CB -1.588 40.466 42.059 -0.009 0.000 0.907 3 L HN 0.245 8.466 8.230 -0.016 0.000 0.439 4 P HA 0.140 4.559 4.420 -0.001 0.000 0.286 4 P C -1.037 176.257 177.300 -0.010 0.000 1.269 4 P CA -0.632 62.465 63.100 -0.005 0.000 0.787 4 P CB 0.072 31.773 31.700 0.002 0.000 0.920 5 Q N 4.157 123.955 119.800 -0.003 0.000 3.027 5 Q HA 0.069 4.397 4.340 -0.019 0.000 0.260 5 Q C -0.191 175.818 176.000 0.015 0.000 1.379 5 Q CA -0.181 55.620 55.803 -0.003 0.000 1.038 5 Q CB -2.008 26.731 28.738 0.002 0.000 1.578 5 Q HN 0.342 8.613 8.270 0.002 0.000 0.571 6 T N 1.182 115.745 114.554 0.016 0.000 2.684 6 T HA -0.129 4.269 4.350 0.079 0.000 0.253 6 T C -0.018 174.774 174.700 0.153 0.000 1.057 6 T CA 1.350 63.501 62.100 0.084 0.000 1.162 6 T CB 0.561 69.506 68.868 0.128 0.000 0.868 6 T HN 0.060 8.246 8.240 -0.017 0.044 0.409 7 H N -1.546 117.530 119.070 0.009 0.000 2.905 7 H HA 0.128 4.690 4.556 0.010 0.000 0.280 7 H C -2.288 173.048 175.328 0.013 0.000 1.445 7 H CA -0.448 55.606 56.048 0.011 0.000 1.165 7 H CB 0.878 30.647 29.762 0.011 0.000 1.857 7 H HN -0.347 7.841 8.280 -0.154 0.000 0.567 8 S N -1.492 114.223 115.700 0.025 0.000 2.562 8 S HA 0.317 4.686 4.470 -0.169 0.000 0.274 8 S C -1.181 173.481 174.600 0.104 0.000 1.160 8 S CA -0.330 57.853 58.200 -0.028 0.000 0.933 8 S CB 1.622 64.811 63.200 -0.018 0.000 1.100 8 S HN 0.097 8.541 8.310 0.223 0.000 0.468 9 L N 3.212 124.490 121.223 0.092 0.000 2.749 9 L HA 0.234 4.643 4.340 0.115 0.000 0.242 9 L C 0.707 177.628 176.870 0.086 0.000 1.103 9 L CA 0.270 55.177 54.840 0.112 0.000 0.906 9 L CB 0.935 43.077 42.059 0.137 0.000 1.228 9 L HN 0.012 8.261 8.230 0.032 0.000 0.517 10 G N 0.550 109.394 108.800 0.073 0.000 2.480 10 G HA2 -0.335 3.750 3.960 0.084 0.000 0.216 10 G HA3 -0.335 3.678 3.960 0.087 0.000 0.216 10 G C 1.395 176.389 174.900 0.158 0.000 1.200 10 G CA 2.723 47.880 45.100 0.095 0.000 0.782 10 G HN 0.052 8.372 8.290 0.049 0.000 0.554 11 S N 2.174 117.971 115.700 0.162 0.000 2.368 11 S HA -0.423 4.369 4.470 0.536 0.000 0.225 11 S C 2.249 176.981 174.600 0.221 0.000 1.030 11 S CA 3.196 61.549 58.200 0.255 0.000 0.999 11 S CB -0.876 62.363 63.200 0.066 0.000 0.844 11 S HN 0.209 8.578 8.310 0.098 0.000 0.459 12 R N 2.375 122.951 120.500 0.127 0.000 2.080 12 R HA -0.321 4.072 4.340 0.087 0.000 0.236 12 R C 2.289 178.638 176.300 0.081 0.000 1.137 12 R CA 3.170 59.325 56.100 0.092 0.000 0.943 12 R CB -0.423 29.921 30.300 0.073 0.000 0.846 12 R HN -0.206 8.120 8.270 0.106 0.008 0.431 13 R N -1.028 119.519 120.500 0.077 0.000 2.070 13 R HA -0.215 4.147 4.340 0.036 0.000 0.233 13 R C 2.034 178.358 176.300 0.041 0.000 1.137 13 R CA 2.619 58.750 56.100 0.051 0.000 0.945 13 R CB -0.654 29.675 30.300 0.048 0.000 0.845 13 R HN 0.185 8.507 8.270 0.087 0.000 0.430 14 T N 3.159 117.746 114.554 0.055 0.000 2.759 14 T HA -0.420 3.934 4.350 0.007 0.000 0.269 14 T C 2.193 176.877 174.700 -0.026 0.000 1.042 14 T CA 4.687 66.777 62.100 -0.016 0.000 1.140 14 T CB -0.329 68.427 68.868 -0.187 0.000 0.864 14 T HN -0.242 8.055 8.240 0.095 0.000 0.455 15 L N 1.109 122.366 121.223 0.057 0.000 2.046 15 L HA -0.272 4.083 4.340 0.024 0.000 0.208 15 L C 1.532 178.387 176.870 -0.025 0.000 1.077 15 L CA 3.173 58.038 54.840 0.042 0.000 0.747 15 L CB -0.460 41.659 42.059 0.100 0.000 0.896 15 L HN 0.084 8.383 8.230 0.132 0.010 0.432 16 M N -0.682 118.910 119.600 -0.014 0.000 2.132 16 M HA -0.447 4.011 4.480 -0.037 0.000 0.263 16 M C 2.091 178.342 176.300 -0.081 0.000 1.065 16 M CA 3.867 59.145 55.300 -0.036 0.000 1.122 16 M CB 0.085 32.676 32.600 -0.014 0.000 1.365 16 M HN -0.311 7.903 8.290 0.014 0.084 0.411 17 L N -1.238 119.933 121.223 -0.087 0.000 2.079 17 L HA -0.335 3.927 4.340 -0.129 0.000 0.210 17 L C 2.779 179.465 176.870 -0.306 0.000 1.081 17 L CA 2.790 57.540 54.840 -0.150 0.000 0.752 17 L CB -0.471 41.551 42.059 -0.062 0.000 0.896 17 L HN 0.121 8.323 8.230 -0.047 0.000 0.433 18 L N -4.422 116.600 121.223 -0.335 0.000 2.217 18 L HA -0.238 3.695 4.340 -0.678 0.000 0.211 18 L C 1.508 178.199 176.870 -0.300 0.000 1.107 18 L CA 1.951 56.523 54.840 -0.446 0.000 0.783 18 L CB -0.360 41.475 42.059 -0.374 0.000 0.919 18 L HN -0.520 7.561 8.230 -0.232 0.009 0.442 19 A N -1.872 120.836 122.820 -0.187 0.000 1.897 19 A HA -0.208 4.044 4.320 -0.114 0.000 0.215 19 A C 2.364 179.880 177.584 -0.114 0.000 1.181 19 A CA 2.246 54.210 52.037 -0.122 0.000 0.620 19 A CB 0.152 19.108 19.000 -0.075 0.000 0.821 19 A HN -0.796 7.100 8.150 -0.165 0.155 0.443 20 Q N -2.074 117.652 119.800 -0.124 0.000 2.369 20 Q HA -0.255 4.046 4.340 -0.066 0.000 0.206 20 Q C 1.677 177.608 176.000 -0.115 0.000 0.963 20 Q CA 2.064 57.808 55.803 -0.098 0.000 0.894 20 Q CB -0.092 28.593 28.738 -0.089 0.000 0.965 20 Q HN -0.262 7.926 8.270 -0.136 0.000 0.475 21 M N -2.833 116.644 119.600 -0.204 0.000 2.618 21 M HA -0.108 4.281 4.480 -0.151 0.000 0.240 21 M C -0.622 175.621 176.300 -0.095 0.000 1.123 21 M CA 0.453 55.605 55.300 -0.246 0.000 1.060 21 M CB 0.472 32.709 32.600 -0.605 0.000 1.535 21 M HN -0.918 7.049 8.290 -0.251 0.172 0.507 22 R N -1.660 118.810 120.500 -0.051 0.000 2.694 22 R HA -0.261 4.141 4.340 0.103 0.000 0.268 22 R C -0.201 176.164 176.300 0.108 0.000 1.061 22 R CA 1.260 57.391 56.100 0.051 0.000 1.133 22 R CB 0.712 31.022 30.300 0.016 0.000 1.020 22 R HN -0.958 7.077 8.270 -0.085 0.184 0.475 23 K N 4.428 124.916 120.400 0.147 0.000 2.424 23 K HA 0.138 4.508 4.320 0.083 0.000 0.200 23 K C 0.164 176.809 176.600 0.075 0.000 1.279 23 K CA 0.799 57.151 56.287 0.107 0.000 0.918 23 K CB 2.562 35.130 32.500 0.112 0.000 1.287 23 K HN 0.800 9.624 8.250 0.176 -0.468 0.502 24 I N -5.578 115.043 120.570 0.085 0.000 3.457 24 I HA 0.434 4.637 4.170 0.056 0.000 0.307 24 I C -1.698 174.462 176.117 0.071 0.000 1.138 24 I CA -2.465 58.876 61.300 0.068 0.000 0.974 24 I CB 3.820 41.858 38.000 0.064 0.000 1.324 24 I HN 0.039 8.714 8.210 0.112 -0.398 0.485 25 S N 0.294 116.037 115.700 0.071 0.000 2.548 25 S HA 0.062 4.573 4.470 0.070 0.000 0.277 25 S C 0.840 175.495 174.600 0.090 0.000 1.315 25 S CA -0.140 58.108 58.200 0.081 0.000 1.050 25 S CB 0.449 63.707 63.200 0.097 0.000 0.918 25 S HN 0.126 8.476 8.310 0.066 0.000 0.497 26 L N 5.154 126.416 121.223 0.066 0.000 2.093 26 L HA -0.177 4.196 4.340 0.055 0.000 0.208 26 L C 1.344 178.257 176.870 0.072 0.000 1.085 26 L CA 2.808 57.669 54.840 0.035 0.000 0.755 26 L CB 0.013 42.044 42.059 -0.046 0.000 0.904 26 L HN 0.576 8.836 8.230 0.050 0.000 0.435 27 F N -3.459 116.507 119.950 0.027 0.000 2.546 27 F HA -0.151 4.388 4.527 0.020 0.000 0.298 27 F C 0.242 176.052 175.800 0.017 0.000 1.120 27 F CA 0.930 58.942 58.000 0.020 0.000 1.456 27 F CB -0.411 38.598 39.000 0.016 0.000 1.088 27 F HN -0.040 8.375 8.300 0.192 0.000 0.572 28 S N -2.020 113.807 115.700 0.211 0.000 2.562 28 S HA -0.035 4.499 4.470 0.105 0.000 0.221 28 S C 0.136 174.795 174.600 0.097 0.000 0.975 28 S CA 1.560 59.833 58.200 0.122 0.000 0.918 28 S CB 0.561 63.814 63.200 0.089 0.000 0.772 28 S HN -0.619 7.631 8.310 0.190 0.174 0.531 29 c N 2.375 121.040 118.600 0.109 0.000 2.376 29 c HA 0.166 4.772 4.570 0.060 0.000 0.341 29 c C -0.558 173.579 174.090 0.077 0.000 1.106 29 c CA -0.216 56.159 56.329 0.077 0.000 1.631 29 c CB -2.477 40.075 42.510 0.070 0.000 1.649 29 c HN -0.329 7.783 8.230 0.136 0.199 0.456 30 L N 3.469 124.736 121.223 0.074 0.000 2.741 30 L HA 0.158 4.545 4.340 0.078 0.000 0.237 30 L C -1.147 175.730 176.870 0.011 0.000 1.178 30 L CA -0.087 54.793 54.840 0.067 0.000 0.973 30 L CB 0.706 42.818 42.059 0.089 0.000 1.255 30 L HN 0.157 8.426 8.230 0.066 0.000 0.498 31 K N -0.102 120.295 120.400 -0.006 0.000 2.431 31 K HA 0.064 4.347 4.320 -0.062 0.000 0.213 31 K C 0.601 177.160 176.600 -0.070 0.000 1.258 31 K CA 1.021 57.282 56.287 -0.043 0.000 0.845 31 K CB 1.070 33.553 32.500 -0.027 0.000 1.498 31 K HN -0.031 8.138 8.250 0.012 0.088 0.451 32 D N 1.864 122.247 120.400 -0.028 0.000 2.982 32 D HA 0.106 4.732 4.640 -0.023 0.000 0.238 32 D C -1.557 174.750 176.300 0.012 0.000 1.168 32 D CA 0.496 54.491 54.000 -0.009 0.000 0.947 32 D CB -1.521 39.285 40.800 0.010 0.000 1.147 32 D HN 0.235 8.600 8.370 -0.008 0.000 0.450 33 R N -2.461 118.007 120.500 -0.054 0.000 2.673 33 R HA 0.332 4.691 4.340 0.031 0.000 0.281 33 R C -1.921 174.300 176.300 -0.131 0.000 0.991 33 R CA -0.886 55.193 56.100 -0.036 0.000 0.896 33 R CB 2.147 32.444 30.300 -0.005 0.000 1.201 33 R HN -0.332 7.766 8.270 -0.127 0.096 0.457 34 H N -0.630 118.315 119.070 -0.208 0.000 3.140 34 H HA 0.066 4.522 4.556 -0.166 0.000 0.336 34 H C -1.857 173.180 175.328 -0.485 0.000 1.142 34 H CA -0.663 55.186 56.048 -0.331 0.000 1.308 34 H CB 3.860 33.399 29.762 -0.372 0.000 1.970 34 H HN -0.021 8.206 8.280 -0.090 0.000 0.521 35 D N 2.404 122.741 120.400 -0.106 0.000 2.426 35 D HA -0.166 4.490 4.640 0.026 0.000 0.261 35 D C -0.521 175.660 176.300 -0.199 0.000 1.245 35 D CA 0.824 54.776 54.000 -0.080 0.000 0.917 35 D CB 0.131 40.920 40.800 -0.019 0.000 1.123 35 D HN 0.139 8.525 8.370 0.028 0.000 0.508 36 F N 2.566 122.503 119.950 -0.022 0.000 2.710 36 F HA -0.108 4.341 4.527 -0.131 0.000 0.298 36 F C -0.498 175.408 175.800 0.177 0.000 1.137 36 F CA 0.456 58.457 58.000 0.001 0.000 1.444 36 F CB 0.648 39.636 39.000 -0.020 0.000 1.111 36 F HN -0.267 8.211 8.300 0.297 0.000 0.580 37 G N -1.113 107.863 108.800 0.293 0.000 2.587 37 G HA2 -0.441 3.591 3.960 0.119 0.000 0.274 37 G HA3 -0.441 3.605 3.960 0.143 0.000 0.274 37 G C -0.788 174.199 174.900 0.144 0.000 1.046 37 G CA -0.068 45.142 45.100 0.184 0.000 1.308 37 G HN -0.694 7.935 8.290 0.246 -0.192 0.529 38 F N 4.211 124.084 119.950 -0.128 0.000 2.471 38 F HA 0.102 3.958 4.527 -1.118 0.000 0.365 38 F C -2.297 173.314 175.800 -0.316 0.000 1.095 38 F CA -3.844 53.842 58.000 -0.523 0.000 1.174 38 F CB 0.827 39.548 39.000 -0.465 0.000 1.105 38 F HN 0.076 8.506 8.300 0.218 0.000 0.535 39 P HA 0.067 4.426 4.420 -0.338 -0.142 0.265 39 P C -1.332 175.423 177.300 -0.909 0.000 1.222 39 P CA 0.028 62.772 63.100 -0.592 0.000 0.767 39 P CB 0.511 32.062 31.700 -0.248 0.000 0.801 40 Q N 4.621 124.121 119.800 -0.500 0.000 2.391 40 Q HA -0.041 4.025 4.340 -0.456 0.000 0.243 40 Q C 1.142 177.111 176.000 -0.051 0.000 0.874 40 Q CA 1.686 57.294 55.803 -0.324 0.000 0.950 40 Q CB 0.895 29.510 28.738 -0.204 0.000 1.103 40 Q HN 0.364 8.442 8.270 -0.319 0.000 0.544 41 E N -1.079 119.100 120.200 -0.036 0.000 2.338 41 E HA -0.257 4.401 4.350 0.040 -0.284 0.197 41 E C 0.663 177.333 176.600 0.117 0.000 1.007 41 E CA 2.498 58.918 56.400 0.034 0.000 0.849 41 E CB -1.059 28.650 29.700 0.016 0.000 0.774 41 E HN 0.385 8.693 8.360 -0.088 0.000 0.506 42 E N -3.077 117.194 120.200 0.119 0.000 2.501 42 E HA 0.134 4.713 4.350 0.382 0.000 0.200 42 E C -1.205 175.374 176.600 -0.035 0.000 1.016 42 E CA -0.632 55.859 56.400 0.151 0.000 0.921 42 E CB -0.563 29.158 29.700 0.034 0.000 1.034 42 E HN 0.104 8.455 8.360 0.055 0.043 0.468 43 F N -2.891 117.047 119.950 -0.019 0.000 2.347 43 F HA 0.210 4.673 4.527 -0.105 0.000 0.266 43 F C 0.940 176.784 175.800 0.074 0.000 0.884 43 F CA 1.187 59.163 58.000 -0.039 0.000 1.123 43 F CB 2.937 41.873 39.000 -0.106 0.000 1.098 43 F HN -0.430 7.808 8.300 0.226 0.198 0.803 44 G N -2.453 106.501 108.800 0.256 0.000 2.662 44 G HA2 -0.060 4.004 3.960 0.173 0.000 0.212 44 G HA3 -0.060 3.981 3.960 0.135 0.000 0.212 44 G C -0.497 174.479 174.900 0.127 0.000 1.141 44 G CA -0.111 45.091 45.100 0.169 0.000 0.797 44 G HN 0.008 8.434 8.290 0.227 0.000 0.531 45 N N 0.879 119.655 118.700 0.128 0.000 2.472 45 N HA 0.114 4.877 4.740 0.038 0.000 0.277 45 N C 0.202 175.732 175.510 0.034 0.000 1.081 45 N CA 0.577 53.667 53.050 0.067 0.000 0.973 45 N CB 0.496 39.011 38.487 0.046 0.000 1.105 45 N HN -0.737 7.735 8.380 0.153 0.000 0.470 46 Q N -1.241 118.516 119.800 -0.071 0.000 2.645 46 Q HA -0.461 3.765 4.340 -0.189 0.000 0.188 46 Q C -0.265 175.576 176.000 -0.266 0.000 2.862 46 Q CA 2.741 58.398 55.803 -0.243 0.000 0.227 46 Q CB -1.072 27.389 28.738 -0.462 0.000 0.207 46 Q HN 0.592 8.836 8.270 -0.044 0.000 0.418 47 F N 1.663 121.587 119.950 -0.044 0.000 2.502 47 F HA -0.178 4.315 4.527 -0.057 0.000 0.371 47 F C -0.804 174.975 175.800 -0.035 0.000 1.083 47 F CA 1.707 59.673 58.000 -0.058 0.000 1.174 47 F CB -0.269 38.666 39.000 -0.107 0.000 1.096 47 F HN -0.027 8.175 8.300 -0.023 0.085 0.545 48 Q N 3.529 123.396 119.800 0.112 0.000 1.734 48 Q HA -0.012 4.379 4.340 0.085 0.000 0.147 48 Q C -0.957 175.073 176.000 0.050 0.000 0.447 48 Q CA 0.359 56.204 55.803 0.069 0.000 0.734 48 Q CB 2.769 31.526 28.738 0.033 0.000 0.855 48 Q HN -0.003 8.319 8.270 0.087 0.000 0.259 49 K N 1.567 121.983 120.400 0.027 0.000 2.278 49 K HA -0.087 4.243 4.320 0.016 0.000 0.289 49 K C 0.554 177.166 176.600 0.020 0.000 1.080 49 K CA -0.358 55.939 56.287 0.017 0.000 0.934 49 K CB -0.897 31.606 32.500 0.005 0.000 1.093 49 K HN 0.034 8.294 8.250 0.017 0.000 0.459 50 A N 6.423 129.255 122.820 0.019 0.000 4.219 50 A HA -0.388 3.936 4.320 0.006 0.000 0.252 50 A C 0.886 178.492 177.584 0.037 0.000 0.737 50 A CA 2.577 54.623 52.037 0.015 0.000 1.245 50 A CB -1.847 17.156 19.000 0.005 0.000 1.105 50 A HN 0.706 8.866 8.150 0.016 0.000 0.713 51 E N -1.864 118.381 120.200 0.076 0.000 2.118 51 E HA -0.287 4.150 4.350 0.146 0.000 0.195 51 E C 1.116 177.846 176.600 0.217 0.000 0.992 51 E CA 2.598 59.107 56.400 0.181 0.000 0.804 51 E CB -0.096 29.724 29.700 0.200 0.000 0.741 51 E HN -0.068 8.178 8.360 0.060 0.150 0.458 52 T N -1.751 112.853 114.554 0.083 0.000 3.129 52 T HA 0.006 4.136 4.350 -0.366 0.000 0.251 52 T C 0.568 175.183 174.700 -0.141 0.000 1.117 52 T CA -0.087 61.926 62.100 -0.145 0.000 1.034 52 T CB -0.317 68.470 68.868 -0.135 0.000 0.968 52 T HN -0.503 7.772 8.240 0.089 0.018 0.526 53 I N 2.721 123.258 120.570 -0.056 0.000 2.163 53 I HA -0.344 3.809 4.170 -0.028 0.000 0.243 53 I C -1.295 174.796 176.117 -0.044 0.000 1.085 53 I CA 6.313 67.590 61.300 -0.038 0.000 1.347 53 I CB -2.255 35.731 38.000 -0.023 0.000 1.044 53 I HN -0.126 7.874 8.210 -0.017 0.200 0.408 54 P HA -0.182 4.213 4.420 -0.043 0.000 0.217 54 P C 1.462 178.719 177.300 -0.072 0.000 1.150 54 P CA 3.121 66.186 63.100 -0.060 0.000 0.832 54 P CB -0.625 31.035 31.700 -0.067 0.000 0.787 55 V N -1.702 118.097 119.914 -0.193 0.000 2.307 55 V HA -0.469 3.518 4.120 -0.221 0.000 0.245 55 V C 2.221 178.238 176.094 -0.128 0.000 1.045 55 V CA 3.814 65.949 62.300 -0.275 0.000 1.024 55 V CB -0.220 31.218 31.823 -0.642 0.000 0.651 55 V HN -0.563 7.468 8.190 -0.238 0.016 0.449 56 L N -1.827 119.344 121.223 -0.087 0.000 2.079 56 L HA -0.456 3.953 4.340 0.115 0.000 0.210 56 L C 1.963 178.867 176.870 0.057 0.000 1.081 56 L CA 3.341 58.203 54.840 0.038 0.000 0.752 56 L CB -0.919 41.158 42.059 0.030 0.000 0.896 56 L HN 0.072 8.216 8.230 -0.143 0.000 0.433 57 H N 0.248 119.290 119.070 -0.047 0.000 2.290 57 H HA -0.464 4.060 4.556 -0.052 0.000 0.298 57 H C 2.300 177.586 175.328 -0.070 0.000 1.087 57 H CA 4.429 60.442 56.048 -0.058 0.000 1.291 57 H CB 0.422 30.144 29.762 -0.067 0.000 1.369 57 H HN -0.066 8.270 8.280 0.112 0.011 0.492 58 E N -2.141 118.046 120.200 -0.022 0.000 2.208 58 E HA -0.229 4.030 4.350 -0.152 0.000 0.193 58 E C 2.251 178.782 176.600 -0.115 0.000 0.988 58 E CA 1.512 57.860 56.400 -0.086 0.000 0.828 58 E CB -0.663 29.021 29.700 -0.026 0.000 0.763 58 E HN -0.605 7.791 8.360 0.060 0.000 0.478 59 M N 1.693 121.269 119.600 -0.040 0.000 2.099 59 M HA -0.372 4.060 4.480 -0.080 0.000 0.262 59 M C 1.687 177.969 176.300 -0.030 0.000 1.067 59 M CA 4.408 59.715 55.300 0.011 0.000 1.124 59 M CB 0.169 32.918 32.600 0.250 0.000 1.353 59 M HN 0.109 8.282 8.290 -0.006 0.113 0.410 60 I N -1.112 119.460 120.570 0.003 0.000 2.361 60 I HA -0.572 3.645 4.170 0.077 0.000 0.251 60 I C 1.906 177.954 176.117 -0.115 0.000 1.133 60 I CA 3.774 65.065 61.300 -0.015 0.000 1.413 60 I CB -0.650 37.331 38.000 -0.033 0.000 1.073 60 I HN 0.419 8.635 8.210 0.011 0.000 0.424 61 Q N -0.687 118.980 119.800 -0.221 0.000 2.084 61 Q HA -0.355 3.815 4.340 -0.284 0.000 0.202 61 Q C 2.858 178.796 176.000 -0.102 0.000 0.978 61 Q CA 3.390 59.056 55.803 -0.229 0.000 0.844 61 Q CB -0.825 27.742 28.738 -0.286 0.000 0.898 61 Q HN -0.444 7.576 8.270 -0.248 0.101 0.426 62 Q N -0.471 119.205 119.800 -0.206 0.000 2.079 62 Q HA -0.237 3.999 4.340 -0.173 0.000 0.200 62 Q C 2.736 178.682 176.000 -0.089 0.000 0.974 62 Q CA 2.710 58.318 55.803 -0.325 0.000 0.840 62 Q CB -0.224 27.954 28.738 -0.934 0.000 0.898 62 Q HN -0.439 7.590 8.270 -0.246 0.093 0.430 63 I N 0.351 120.940 120.570 0.031 0.000 2.179 63 I HA -0.541 4.100 4.170 0.784 0.000 0.242 63 I C 1.638 177.987 176.117 0.388 0.000 1.088 63 I CA 4.019 65.561 61.300 0.403 0.000 1.357 63 I CB -0.264 37.891 38.000 0.260 0.000 1.051 63 I HN -0.155 7.925 8.210 -0.095 0.073 0.409 64 F N 0.483 120.452 119.950 0.032 0.000 2.069 64 F HA -0.541 4.011 4.527 0.042 0.000 0.298 64 F C 1.848 177.705 175.800 0.094 0.000 1.113 64 F CA 4.449 62.449 58.000 0.001 0.000 1.214 64 F CB 0.196 39.080 39.000 -0.194 0.000 0.978 64 F HN 0.572 8.877 8.300 0.197 0.113 0.474 65 N N -0.564 118.299 118.700 0.271 0.000 2.069 65 N HA -0.372 4.458 4.740 0.150 0.000 0.191 65 N C 1.992 177.614 175.510 0.186 0.000 1.031 65 N CA 3.002 56.160 53.050 0.179 0.000 0.852 65 N CB -0.169 38.403 38.487 0.142 0.000 1.018 65 N HN -0.084 8.464 8.380 0.280 0.000 0.423 66 L N -1.372 120.034 121.223 0.305 0.000 2.046 66 L HA -0.320 4.202 4.340 0.304 0.000 0.208 66 L C 1.589 178.673 176.870 0.357 0.000 1.077 66 L CA 3.290 58.356 54.840 0.376 0.000 0.747 66 L CB -0.135 42.247 42.059 0.539 0.000 0.896 66 L HN -0.055 8.369 8.230 0.324 0.000 0.432 67 F N -2.891 117.223 119.950 0.273 0.000 2.456 67 F HA 0.058 4.766 4.527 0.302 0.000 0.298 67 F C 1.619 177.539 175.800 0.201 0.000 1.104 67 F CA 2.178 60.351 58.000 0.288 0.000 1.435 67 F CB -0.155 39.093 39.000 0.412 0.000 1.078 67 F HN 0.267 8.996 8.300 0.714 0.000 0.546 68 S N -3.551 112.209 115.700 0.099 0.000 2.603 68 S HA 0.041 4.401 4.470 -0.185 0.000 0.220 68 S C -0.024 174.551 174.600 -0.042 0.000 0.967 68 S CA 0.902 58.980 58.200 -0.203 0.000 0.920 68 S CB 0.249 63.082 63.200 -0.612 0.000 0.773 68 S HN -0.350 7.877 8.310 0.074 0.127 0.529 69 T N 1.280 115.862 114.554 0.047 0.000 2.900 69 T HA -0.095 4.265 4.350 0.018 0.000 0.307 69 T C 0.504 175.202 174.700 -0.003 0.000 1.065 69 T CA -0.253 61.868 62.100 0.034 0.000 1.105 69 T CB 1.059 69.977 68.868 0.083 0.000 0.979 69 T HN -0.746 7.484 8.240 0.106 0.073 0.544 70 K N 2.492 122.872 120.400 -0.033 0.000 2.209 70 K HA -0.394 3.906 4.320 -0.034 0.000 0.204 70 K C 1.214 177.752 176.600 -0.103 0.000 1.048 70 K CA 3.367 59.621 56.287 -0.055 0.000 0.940 70 K CB -0.441 32.025 32.500 -0.056 0.000 0.729 70 K HN 0.438 8.670 8.250 -0.029 0.000 0.451 71 D N -1.577 118.733 120.400 -0.151 0.000 2.103 71 D HA -0.121 4.373 4.640 -0.244 0.000 0.199 71 D C 2.569 178.764 176.300 -0.174 0.000 0.978 71 D CA 2.963 56.823 54.000 -0.233 0.000 0.829 71 D CB -0.224 40.228 40.800 -0.581 0.000 0.981 71 D HN -0.098 8.163 8.370 -0.130 0.031 0.464 72 S N 0.497 116.114 115.700 -0.138 0.000 2.368 72 S HA -0.198 3.596 4.470 -1.127 0.000 0.224 72 S C 1.754 176.160 174.600 -0.324 0.000 1.029 72 S CA 3.107 61.021 58.200 -0.478 0.000 0.988 72 S CB -0.011 63.014 63.200 -0.292 0.000 0.838 72 S HN -0.480 7.818 8.310 -0.020 0.000 0.462 73 S N -0.374 115.271 115.700 -0.091 0.000 2.507 73 S HA -0.198 4.314 4.470 0.069 0.000 0.235 73 S C -0.267 174.276 174.600 -0.095 0.000 0.988 73 S CA 2.580 60.776 58.200 -0.008 0.000 0.944 73 S CB -0.247 62.990 63.200 0.061 0.000 0.762 73 S HN 0.105 8.383 8.310 -0.053 0.000 0.526 74 A N -2.221 120.487 122.820 -0.186 0.000 2.390 74 A HA 0.103 4.346 4.320 -0.129 0.000 0.232 74 A C -0.228 177.180 177.584 -0.294 0.000 1.233 74 A CA 0.419 52.347 52.037 -0.182 0.000 0.907 74 A CB 0.094 19.011 19.000 -0.138 0.000 0.967 74 A HN -0.681 7.152 8.150 -0.221 0.185 0.512 75 A N -0.916 121.574 122.820 -0.549 0.000 2.013 75 A HA 0.031 4.005 4.320 -0.577 0.000 0.204 75 A C -0.306 176.754 177.584 -0.875 0.000 1.262 75 A CA 0.741 52.244 52.037 -0.890 0.000 0.800 75 A CB 1.171 19.156 19.000 -1.692 0.000 0.909 75 A HN -0.047 7.560 8.150 -0.576 0.197 0.472 76 W N -1.937 119.153 121.300 -0.349 0.000 2.615 76 W HA 0.136 4.661 4.660 -0.225 0.000 0.423 76 W C -1.614 174.799 176.519 -0.176 0.000 1.666 76 W CA -2.077 55.113 57.345 -0.257 0.000 1.717 76 W CB 1.216 30.507 29.460 -0.281 0.000 1.696 76 W HN -0.447 7.380 8.180 -0.588 0.000 0.701 77 D N 0.510 120.990 120.400 0.133 0.000 2.249 77 D HA 0.086 4.733 4.640 0.012 0.000 0.246 77 D C 0.530 176.829 176.300 -0.002 0.000 1.114 77 D CA -0.219 53.798 54.000 0.029 0.000 0.854 77 D CB 0.605 41.410 40.800 0.007 0.000 1.132 77 D HN 0.090 8.572 8.370 0.186 0.000 0.461 78 E N 5.197 125.393 120.200 -0.007 0.000 2.160 78 E HA -0.447 3.894 4.350 -0.016 0.000 0.195 78 E C 1.145 177.718 176.600 -0.045 0.000 0.991 78 E CA 3.462 59.854 56.400 -0.014 0.000 0.810 78 E CB -1.088 28.620 29.700 0.013 0.000 0.742 78 E HN 0.641 8.999 8.360 -0.004 0.000 0.466 79 T N 0.298 114.830 114.554 -0.036 0.000 2.746 79 T HA -0.293 4.041 4.350 -0.028 0.000 0.267 79 T C 1.846 176.505 174.700 -0.069 0.000 1.039 79 T CA 3.172 65.249 62.100 -0.039 0.000 1.142 79 T CB -0.564 68.288 68.868 -0.026 0.000 0.866 79 T HN -0.019 8.186 8.240 -0.024 0.021 0.444 80 L N 0.413 121.581 121.223 -0.090 0.000 2.095 80 L HA -0.209 4.069 4.340 -0.104 0.000 0.204 80 L C 1.774 178.526 176.870 -0.196 0.000 1.080 80 L CA 2.353 57.114 54.840 -0.131 0.000 0.759 80 L CB -0.282 41.684 42.059 -0.154 0.000 0.914 80 L HN -0.805 7.296 8.230 -0.073 0.085 0.439 81 L N -1.132 119.939 121.223 -0.254 0.000 2.131 81 L HA -0.449 3.628 4.340 -0.439 0.000 0.210 81 L C 1.812 178.225 176.870 -0.762 0.000 1.092 81 L CA 3.455 57.992 54.840 -0.505 0.000 0.759 81 L CB -0.765 41.031 42.059 -0.438 0.000 0.903 81 L HN 0.440 8.564 8.230 -0.178 0.000 0.435 82 D N -0.344 119.843 120.400 -0.355 0.000 2.092 82 D HA -0.356 4.245 4.640 -0.065 0.000 0.193 82 D C 2.392 178.650 176.300 -0.070 0.000 0.994 82 D CA 3.995 57.909 54.000 -0.143 0.000 0.828 82 D CB -0.106 40.681 40.800 -0.022 0.000 0.963 82 D HN 0.139 8.259 8.370 -0.226 0.115 0.450 83 K N -1.635 118.728 120.400 -0.061 0.000 2.148 83 K HA -0.193 4.141 4.320 0.024 0.000 0.204 83 K C 2.391 179.001 176.600 0.017 0.000 1.050 83 K CA 1.669 57.953 56.287 -0.004 0.000 0.942 83 K CB -0.667 31.828 32.500 -0.008 0.000 0.724 83 K HN -0.856 7.345 8.250 -0.083 0.000 0.446 84 F N 2.661 122.464 119.950 -0.245 0.000 2.095 84 F HA -0.398 3.995 4.527 -0.224 0.000 0.298 84 F C 1.805 177.566 175.800 -0.065 0.000 1.104 84 F CA 3.806 61.647 58.000 -0.266 0.000 1.232 84 F CB -0.160 38.568 39.000 -0.453 0.000 0.987 84 F HN -0.072 8.105 8.300 -0.044 0.096 0.475 85 Y N -3.695 116.613 120.300 0.012 0.000 2.181 85 Y HA -0.450 4.122 4.550 0.037 0.000 0.288 85 Y C 2.866 178.916 175.900 0.251 0.000 1.146 85 Y CA 1.376 59.544 58.100 0.113 0.000 1.164 85 Y CB -1.339 37.197 38.460 0.126 0.000 0.982 85 Y HN 0.639 8.618 8.280 -0.324 0.107 0.515 86 T N 1.642 116.363 114.554 0.279 0.000 2.674 86 T HA -0.410 4.083 4.350 0.238 0.000 0.265 86 T C 2.376 177.151 174.700 0.124 0.000 1.039 86 T CA 4.609 66.824 62.100 0.192 0.000 1.150 86 T CB -0.534 68.401 68.868 0.111 0.000 0.864 86 T HN -0.369 7.904 8.240 0.206 0.090 0.427 87 E N 2.092 122.315 120.200 0.040 0.000 2.077 87 E HA -0.236 4.129 4.350 0.025 0.000 0.193 87 E C 2.469 179.040 176.600 -0.048 0.000 0.989 87 E CA 3.252 59.647 56.400 -0.010 0.000 0.800 87 E CB -0.506 29.166 29.700 -0.045 0.000 0.746 87 E HN 0.214 8.478 8.360 0.027 0.112 0.452 88 L N -0.411 120.728 121.223 -0.139 0.000 2.012 88 L HA -0.405 3.802 4.340 -0.222 0.000 0.210 88 L C 2.429 179.244 176.870 -0.092 0.000 1.073 88 L CA 3.453 58.189 54.840 -0.174 0.000 0.748 88 L CB -0.211 41.732 42.059 -0.192 0.000 0.891 88 L HN 0.311 8.431 8.230 -0.184 0.000 0.431 89 Y N -1.743 118.512 120.300 -0.075 0.000 2.293 89 Y HA -0.443 3.959 4.550 -0.245 0.000 0.291 89 Y C 2.104 177.960 175.900 -0.072 0.000 1.137 89 Y CA 3.539 61.554 58.100 -0.141 0.000 1.202 89 Y CB -0.281 38.103 38.460 -0.126 0.000 0.990 89 Y HN 0.034 8.439 8.280 0.208 0.000 0.537 90 Q N -0.660 119.225 119.800 0.142 0.000 2.050 90 Q HA -0.376 4.020 4.340 0.093 0.000 0.202 90 Q C 2.630 178.670 176.000 0.067 0.000 0.980 90 Q CA 3.089 58.946 55.803 0.089 0.000 0.840 90 Q CB -0.706 28.070 28.738 0.063 0.000 0.898 90 Q HN 0.082 8.333 8.270 0.135 0.100 0.424 91 Q N -0.403 119.426 119.800 0.049 0.000 2.167 91 Q HA -0.187 4.187 4.340 0.058 0.000 0.202 91 Q C 2.804 178.833 176.000 0.049 0.000 0.970 91 Q CA 2.639 58.475 55.803 0.056 0.000 0.855 91 Q CB -0.246 28.545 28.738 0.089 0.000 0.911 91 Q HN 0.052 8.344 8.270 0.036 0.000 0.438 92 L N -0.040 121.184 121.223 0.001 0.000 2.012 92 L HA -0.497 3.834 4.340 -0.014 0.000 0.210 92 L C 1.671 178.617 176.870 0.127 0.000 1.073 92 L CA 3.932 58.759 54.840 -0.021 0.000 0.748 92 L CB -0.464 41.433 42.059 -0.269 0.000 0.891 92 L HN 0.356 8.376 8.230 -0.029 0.193 0.431 93 N N -1.523 117.244 118.700 0.113 0.000 2.166 93 N HA -0.283 4.532 4.740 0.124 0.000 0.186 93 N C 2.241 177.791 175.510 0.067 0.000 1.019 93 N CA 3.205 56.319 53.050 0.107 0.000 0.856 93 N CB -0.556 37.989 38.487 0.097 0.000 0.993 93 N HN -0.160 8.284 8.380 0.107 0.000 0.426 94 D N 0.778 121.213 120.400 0.058 0.000 2.144 94 D HA -0.203 4.450 4.640 0.022 0.000 0.199 94 D C 2.352 178.670 176.300 0.030 0.000 0.984 94 D CA 3.192 57.213 54.000 0.034 0.000 0.834 94 D CB 0.020 40.837 40.800 0.029 0.000 0.955 94 D HN -0.509 7.796 8.370 0.064 0.104 0.465 95 L N -1.999 119.260 121.223 0.059 0.000 2.023 95 L HA -0.271 4.083 4.340 0.024 0.000 0.205 95 L C 2.298 179.168 176.870 -0.001 0.000 1.073 95 L CA 2.877 57.748 54.840 0.052 0.000 0.745 95 L CB 0.170 42.297 42.059 0.114 0.000 0.900 95 L HN -0.112 8.085 8.230 0.084 0.084 0.435 96 E N -2.231 117.961 120.200 -0.013 0.000 2.338 96 E HA -0.332 3.834 4.350 -0.307 0.000 0.197 96 E C 1.586 178.126 176.600 -0.101 0.000 1.007 96 E CA 2.502 58.784 56.400 -0.196 0.000 0.849 96 E CB -0.829 28.686 29.700 -0.309 0.000 0.774 96 E HN 0.036 8.464 8.360 0.113 0.000 0.506 97 A N -0.540 122.256 122.820 -0.040 0.000 1.908 97 A HA -0.267 4.035 4.320 -0.029 0.000 0.218 97 A C 1.926 179.488 177.584 -0.037 0.000 1.181 97 A CA 3.094 55.113 52.037 -0.029 0.000 0.627 97 A CB -0.946 18.047 19.000 -0.011 0.000 0.818 97 A HN -0.194 7.808 8.150 -0.013 0.141 0.445 98 c N -3.884 114.693 118.600 -0.039 0.000 2.432 98 c HA -0.208 4.345 4.570 -0.029 0.000 0.280 98 c C 1.669 175.730 174.090 -0.048 0.000 1.353 98 c CA 3.055 59.362 56.329 -0.036 0.000 1.766 98 c CB -1.546 40.946 42.510 -0.029 0.000 1.924 98 c HN -0.454 7.748 8.230 -0.035 0.007 0.509 99 V N -1.381 118.489 119.914 -0.075 0.000 2.649 99 V HA -0.287 3.792 4.120 -0.068 0.000 0.248 99 V C 1.059 177.110 176.094 -0.073 0.000 1.054 99 V CA 2.728 64.975 62.300 -0.087 0.000 1.073 99 V CB 0.116 31.852 31.823 -0.146 0.000 0.699 99 V HN -0.944 7.031 8.190 -0.088 0.162 0.463 100 I N -2.081 118.448 120.570 -0.068 0.000 2.202 100 I HA -0.365 3.773 4.170 -0.053 0.000 0.242 100 I C 0.982 177.077 176.117 -0.036 0.000 1.091 100 I CA 2.278 63.548 61.300 -0.050 0.000 1.368 100 I CB 0.196 38.170 38.000 -0.042 0.000 1.058 100 I HN -0.345 7.724 8.210 -0.074 0.097 0.410 101 Q N -1.317 118.463 119.800 -0.032 0.000 2.500 101 Q HA 0.028 4.355 4.340 -0.021 0.000 0.215 101 Q C 1.378 177.363 176.000 -0.024 0.000 1.062 101 Q CA 0.591 56.380 55.803 -0.024 0.000 0.996 101 Q CB 0.569 29.295 28.738 -0.021 0.000 1.239 101 Q HN -0.546 7.703 8.270 -0.035 0.000 0.578 102 G N 0.447 109.236 108.800 -0.019 0.000 3.574 102 G HA2 -0.008 3.940 3.960 -0.019 0.000 0.262 102 G HA3 -0.008 3.943 3.960 -0.015 0.000 0.262 102 G C -1.118 173.772 174.900 -0.017 0.000 1.231 102 G CA -0.456 44.634 45.100 -0.018 0.000 1.608 102 G HN 0.305 8.585 8.290 -0.017 0.000 0.628 103 V N 1.037 120.939 119.914 -0.019 0.000 2.785 103 V HA 0.071 4.183 4.120 -0.014 0.000 0.300 103 V C 1.309 177.393 176.094 -0.016 0.000 1.062 103 V CA -0.583 61.707 62.300 -0.017 0.000 1.029 103 V CB 1.257 33.069 31.823 -0.018 0.000 1.024 103 V HN -0.684 7.393 8.190 -0.022 0.099 0.477 104 G N 3.915 112.707 108.800 -0.013 0.000 2.924 104 G HA2 0.043 3.996 3.960 -0.012 0.000 0.273 104 G HA3 0.043 3.997 3.960 -0.011 0.000 0.273 104 G C -0.926 173.969 174.900 -0.007 0.000 0.734 104 G CA 0.478 45.571 45.100 -0.011 0.000 2.065 104 G HN 0.342 8.625 8.290 -0.012 0.000 0.580 105 V N 1.901 121.809 119.914 -0.010 0.000 2.784 105 V HA 0.117 4.240 4.120 0.004 0.000 0.231 105 V C 1.337 177.431 176.094 0.001 0.000 1.128 105 V CA 0.847 63.143 62.300 -0.006 0.000 1.178 105 V CB 1.153 32.963 31.823 -0.022 0.000 0.943 105 V HN -0.222 7.907 8.190 -0.015 0.052 0.500 106 T N -0.081 114.466 114.554 -0.011 0.000 3.535 106 T HA -0.028 4.324 4.350 0.003 0.000 0.238 106 T C -0.410 174.289 174.700 -0.002 0.000 0.909 106 T CA 0.384 62.480 62.100 -0.007 0.000 0.928 106 T CB -1.748 67.108 68.868 -0.020 0.000 1.134 106 T HN 0.278 8.507 8.240 -0.020 0.000 0.627 107 E N 1.265 121.465 120.200 0.001 0.000 2.364 107 E HA 0.017 4.363 4.350 -0.006 0.000 0.196 107 E C 0.073 176.672 176.600 -0.002 0.000 0.990 107 E CA 0.318 56.715 56.400 -0.004 0.000 0.886 107 E CB 0.735 30.430 29.700 -0.009 0.000 0.866 107 E HN -0.275 7.976 8.360 0.005 0.112 0.493 108 T N 1.193 115.752 114.554 0.009 0.000 2.856 108 T HA 0.227 4.569 4.350 -0.014 0.000 0.306 108 T C -1.328 173.381 174.700 0.015 0.000 1.062 108 T CA -1.521 60.584 62.100 0.008 0.000 1.083 108 T CB -0.291 68.600 68.868 0.037 0.000 0.984 108 T HN -0.763 7.489 8.240 0.020 0.000 0.542 109 P HA 0.048 4.472 4.420 0.007 0.000 0.327 109 P C 1.062 178.379 177.300 0.028 0.000 1.342 109 P CA -0.210 62.897 63.100 0.011 0.000 0.761 109 P CB 0.553 32.254 31.700 0.002 0.000 1.675 110 L N -2.754 118.483 121.223 0.025 0.000 2.450 110 L HA -0.289 4.066 4.340 0.025 0.000 0.224 110 L C 1.981 178.882 176.870 0.051 0.000 1.149 110 L CA 2.639 57.497 54.840 0.030 0.000 0.816 110 L CB -0.840 41.233 42.059 0.023 0.000 0.932 110 L HN 0.040 8.281 8.230 0.017 0.000 0.449 111 M N -2.619 117.025 119.600 0.074 0.000 2.358 111 M HA -0.332 4.221 4.480 0.121 0.000 0.264 111 M C 0.782 177.216 176.300 0.223 0.000 1.064 111 M CA 2.850 58.237 55.300 0.145 0.000 1.093 111 M CB -0.921 31.759 32.600 0.133 0.000 1.401 111 M HN -0.242 8.011 8.290 0.054 0.070 0.440 112 K N -3.801 116.694 120.400 0.158 0.000 2.288 112 K HA -0.142 4.278 4.320 0.166 0.000 0.201 112 K C 1.349 177.938 176.600 -0.019 0.000 1.048 112 K CA 2.133 58.482 56.287 0.103 0.000 0.956 112 K CB -0.315 32.234 32.500 0.082 0.000 0.746 112 K HN -0.317 7.959 8.250 0.113 0.042 0.461 113 E N -1.054 119.148 120.200 0.004 0.000 2.340 113 E HA 0.068 4.396 4.350 -0.037 0.000 0.198 113 E C 1.070 177.662 176.600 -0.014 0.000 0.961 113 E CA 0.959 57.349 56.400 -0.015 0.000 0.905 113 E CB 0.980 30.681 29.700 0.002 0.000 0.884 113 E HN -0.437 7.779 8.360 0.034 0.165 0.491 114 D N 0.138 120.545 120.400 0.011 0.000 2.123 114 D HA -0.255 4.400 4.640 0.025 0.000 0.196 114 D C 2.137 178.433 176.300 -0.007 0.000 0.992 114 D CA 3.673 57.686 54.000 0.023 0.000 0.833 114 D CB 0.022 40.855 40.800 0.055 0.000 0.954 114 D HN -0.061 8.240 8.370 0.033 0.088 0.455 115 S N -0.860 114.792 115.700 -0.080 0.000 2.382 115 S HA -0.241 4.163 4.470 -0.110 0.000 0.228 115 S C 2.306 176.821 174.600 -0.142 0.000 1.027 115 S CA 3.717 61.797 58.200 -0.200 0.000 0.991 115 S CB -0.286 62.548 63.200 -0.611 0.000 0.823 115 S HN -0.504 7.756 8.310 -0.072 0.007 0.469 116 I N 2.559 123.055 120.570 -0.124 0.000 2.252 116 I HA -0.360 3.776 4.170 -0.058 0.000 0.245 116 I C 1.712 177.840 176.117 0.019 0.000 1.102 116 I CA 3.347 64.613 61.300 -0.056 0.000 1.385 116 I CB -0.231 37.735 38.000 -0.056 0.000 1.064 116 I HN -0.535 7.485 8.210 -0.136 0.109 0.414 117 L N -1.226 120.010 121.223 0.022 0.000 2.079 117 L HA -0.448 3.925 4.340 0.054 0.000 0.210 117 L C 2.179 179.107 176.870 0.097 0.000 1.081 117 L CA 3.137 58.010 54.840 0.054 0.000 0.752 117 L CB -1.090 40.995 42.059 0.044 0.000 0.896 117 L HN 0.159 8.316 8.230 0.001 0.074 0.433 118 A N -1.072 121.806 122.820 0.096 0.000 1.933 118 A HA -0.312 4.090 4.320 0.136 0.000 0.218 118 A C 2.048 179.779 177.584 0.246 0.000 1.175 118 A CA 3.267 55.388 52.037 0.140 0.000 0.628 118 A CB -0.975 18.084 19.000 0.099 0.000 0.814 118 A HN -0.234 7.861 8.150 0.058 0.089 0.444 119 V N -1.096 118.978 119.914 0.267 0.000 2.358 119 V HA -0.515 3.960 4.120 0.593 0.000 0.246 119 V C 2.047 178.396 176.094 0.424 0.000 1.047 119 V CA 4.467 67.024 62.300 0.428 0.000 1.035 119 V CB -0.541 31.483 31.823 0.336 0.000 0.658 119 V HN -0.628 7.562 8.190 0.180 0.108 0.452 120 R N -1.165 119.467 120.500 0.220 0.000 2.096 120 R HA -0.425 3.990 4.340 0.125 0.000 0.235 120 R C 2.554 178.996 176.300 0.237 0.000 1.127 120 R CA 3.739 59.941 56.100 0.170 0.000 0.968 120 R CB -0.434 29.920 30.300 0.091 0.000 0.861 120 R HN -0.075 8.217 8.270 0.160 0.074 0.440 121 K N -0.549 119.992 120.400 0.235 0.000 2.062 121 K HA -0.221 4.204 4.320 0.175 0.000 0.205 121 K C 2.150 178.919 176.600 0.282 0.000 1.051 121 K CA 2.227 58.645 56.287 0.218 0.000 0.941 121 K CB -0.547 32.062 32.500 0.180 0.000 0.719 121 K HN -0.129 8.242 8.250 0.218 0.009 0.440 122 Y N 1.695 122.136 120.300 0.236 0.000 2.145 122 Y HA -0.373 4.285 4.550 0.180 0.000 0.286 122 Y C 1.892 177.899 175.900 0.177 0.000 1.145 122 Y CA 3.065 61.299 58.100 0.223 0.000 1.148 122 Y CB -0.147 38.481 38.460 0.279 0.000 0.981 122 Y HN -0.106 8.387 8.280 0.480 0.075 0.507 123 F N -2.576 117.352 119.950 -0.037 0.000 2.234 123 F HA -0.350 3.946 4.527 -0.386 0.000 0.299 123 F C 2.227 177.976 175.800 -0.086 0.000 1.087 123 F CA 3.926 61.837 58.000 -0.147 0.000 1.340 123 F CB -0.489 38.526 39.000 0.026 0.000 1.031 123 F HN 0.377 9.098 8.300 0.701 0.000 0.500 124 Q N 0.089 119.996 119.800 0.179 0.000 2.124 124 Q HA -0.335 4.080 4.340 0.126 0.000 0.202 124 Q C 2.281 178.336 176.000 0.091 0.000 0.977 124 Q CA 3.057 58.936 55.803 0.127 0.000 0.850 124 Q CB -0.686 28.132 28.738 0.133 0.000 0.901 124 Q HN -0.097 8.202 8.270 0.240 0.115 0.429 125 R N -0.804 119.753 120.500 0.095 0.000 2.081 125 R HA -0.285 4.177 4.340 0.203 0.000 0.235 125 R C 2.667 179.085 176.300 0.197 0.000 1.131 125 R CA 3.428 59.633 56.100 0.176 0.000 0.960 125 R CB -0.227 30.208 30.300 0.224 0.000 0.856 125 R HN -0.340 7.988 8.270 0.097 0.000 0.436 126 I N 0.031 120.520 120.570 -0.135 0.000 2.179 126 I HA -0.552 3.341 4.170 -0.461 0.000 0.242 126 I C 1.563 177.563 176.117 -0.194 0.000 1.088 126 I CA 4.344 65.389 61.300 -0.425 0.000 1.357 126 I CB -0.275 37.195 38.000 -0.883 0.000 1.051 126 I HN -0.386 7.589 8.210 -0.264 0.076 0.409 127 T N 2.289 116.770 114.554 -0.122 0.000 2.788 127 T HA -0.428 3.812 4.350 -0.182 0.000 0.268 127 T C 1.951 176.604 174.700 -0.078 0.000 1.044 127 T CA 4.575 66.622 62.100 -0.088 0.000 1.139 127 T CB -0.105 68.785 68.868 0.037 0.000 0.867 127 T HN 0.075 8.259 8.240 -0.093 0.000 0.454 128 L N 1.938 123.177 121.223 0.026 0.000 2.046 128 L HA -0.364 3.971 4.340 -0.010 0.000 0.208 128 L C 1.325 178.191 176.870 -0.006 0.000 1.077 128 L CA 3.107 57.966 54.840 0.031 0.000 0.747 128 L CB -0.558 41.557 42.059 0.095 0.000 0.896 128 L HN -0.172 7.999 8.230 0.064 0.098 0.432 129 Y N -1.799 118.455 120.300 -0.076 0.000 2.200 129 Y HA -0.401 4.102 4.550 -0.078 0.000 0.290 129 Y C 2.316 178.055 175.900 -0.269 0.000 1.137 129 Y CA 4.620 62.667 58.100 -0.087 0.000 1.163 129 Y CB -0.276 38.245 38.460 0.102 0.000 0.988 129 Y HN -0.391 8.123 8.280 0.389 0.000 0.518 130 L N -1.432 119.608 121.223 -0.306 0.000 2.042 130 L HA -0.553 3.337 4.340 -0.752 0.000 0.210 130 L C 2.113 178.423 176.870 -0.933 0.000 1.076 130 L CA 3.573 57.917 54.840 -0.826 0.000 0.749 130 L CB -0.679 40.651 42.059 -1.216 0.000 0.893 130 L HN 0.424 8.459 8.230 -0.213 0.068 0.432 131 K N -1.949 118.101 120.400 -0.585 0.000 2.026 131 K HA -0.323 3.849 4.320 -0.247 0.000 0.208 131 K C 3.230 179.715 176.600 -0.190 0.000 1.048 131 K CA 2.904 59.017 56.287 -0.290 0.000 0.929 131 K CB -0.775 31.666 32.500 -0.098 0.000 0.713 131 K HN 0.008 7.916 8.250 -0.423 0.088 0.439 132 E N 0.555 120.635 120.200 -0.200 0.000 2.072 132 E HA -0.205 4.071 4.350 -0.123 0.000 0.191 132 E C 1.697 178.205 176.600 -0.153 0.000 0.985 132 E CA 2.542 58.841 56.400 -0.168 0.000 0.801 132 E CB -0.053 29.511 29.700 -0.226 0.000 0.750 132 E HN -0.633 7.595 8.360 -0.220 0.000 0.452 133 K N -3.591 116.694 120.400 -0.191 0.000 2.525 133 K HA -0.060 4.194 4.320 -0.110 0.000 0.192 133 K C -1.225 175.303 176.600 -0.119 0.000 1.029 133 K CA -0.479 55.718 56.287 -0.150 0.000 1.029 133 K CB -0.489 31.916 32.500 -0.159 0.000 0.814 133 K HN -0.089 8.016 8.250 -0.241 0.000 0.503 134 K N -4.925 115.411 120.400 -0.107 0.000 3.088 134 K HA -0.400 4.056 4.320 0.109 -0.070 0.273 134 K C -0.761 175.939 176.600 0.167 0.000 1.111 134 K CA 1.110 57.423 56.287 0.044 0.000 0.803 134 K CB -2.443 30.081 32.500 0.040 0.000 1.226 134 K HN -0.613 7.326 8.250 -0.151 0.221 0.485 135 Y N -7.441 112.786 120.300 -0.121 0.000 3.477 135 Y HA -0.477 3.791 4.550 -0.470 0.000 0.216 135 Y C -0.838 175.053 175.900 -0.014 0.000 1.296 135 Y CA 0.879 58.885 58.100 -0.156 0.000 1.535 135 Y CB -2.147 36.355 38.460 0.070 0.000 1.482 135 Y HN 0.413 8.416 8.280 -0.401 0.037 0.597 136 S N 0.010 115.722 115.700 0.018 0.000 2.572 136 S HA 0.091 4.609 4.470 0.080 0.000 0.279 136 S C -0.447 174.212 174.600 0.099 0.000 1.341 136 S CA -0.999 57.234 58.200 0.054 0.000 1.043 136 S CB 0.309 63.511 63.200 0.004 0.000 0.887 136 S HN -0.757 7.505 8.310 -0.080 0.000 0.516 137 P HA -0.275 4.168 4.420 0.038 0.000 0.216 137 P C 0.967 178.323 177.300 0.093 0.000 1.153 137 P CA 2.474 65.609 63.100 0.059 0.000 0.858 137 P CB -0.035 31.664 31.700 -0.001 0.000 0.789 138 c N -2.914 115.724 118.600 0.064 0.000 2.429 138 c HA -0.241 4.379 4.570 0.082 0.000 0.277 138 c C 2.375 176.509 174.090 0.074 0.000 1.262 138 c CA 2.522 58.891 56.329 0.067 0.000 1.733 138 c CB -2.126 40.407 42.510 0.040 0.000 2.010 138 c HN 0.290 8.547 8.230 0.044 0.000 0.483 139 A N 0.900 123.737 122.820 0.028 0.000 1.898 139 A HA -0.161 4.171 4.320 0.020 0.000 0.216 139 A C 2.051 179.630 177.584 -0.009 0.000 1.181 139 A CA 2.639 54.661 52.037 -0.025 0.000 0.620 139 A CB -0.637 18.277 19.000 -0.143 0.000 0.819 139 A HN -0.604 7.553 8.150 0.011 0.000 0.442 140 W N -1.772 119.515 121.300 -0.021 0.000 2.363 140 W HA -0.430 4.248 4.660 0.029 0.000 0.296 140 W C 2.299 178.958 176.519 0.235 0.000 1.212 140 W CA 3.489 60.841 57.345 0.011 0.000 1.260 140 W CB 0.080 29.347 29.460 -0.321 0.000 1.131 140 W HN 0.214 8.391 8.180 0.114 0.071 0.530 141 E N -1.834 118.625 120.200 0.432 0.000 2.058 141 E HA -0.399 4.267 4.350 0.527 0.000 0.194 141 E C 2.649 179.392 176.600 0.239 0.000 0.997 141 E CA 3.518 60.139 56.400 0.369 0.000 0.801 141 E CB -0.473 29.362 29.700 0.225 0.000 0.746 141 E HN 0.060 8.604 8.360 0.308 0.000 0.450 142 V N 0.257 120.272 119.914 0.168 0.000 2.358 142 V HA -0.377 3.798 4.120 0.091 0.000 0.246 142 V C 2.051 178.197 176.094 0.086 0.000 1.047 142 V CA 4.126 66.496 62.300 0.115 0.000 1.035 142 V CB -0.191 31.700 31.823 0.115 0.000 0.658 142 V HN -0.587 7.699 8.190 0.161 0.000 0.452 143 V N 0.956 120.907 119.914 0.063 0.000 2.332 143 V HA -0.650 3.278 4.120 -0.320 0.000 0.248 143 V C 1.634 177.753 176.094 0.042 0.000 1.055 143 V CA 4.826 67.069 62.300 -0.094 0.000 1.038 143 V CB -0.304 31.404 31.823 -0.191 0.000 0.651 143 V HN 0.381 8.629 8.190 0.097 0.000 0.450 144 R N -0.834 119.816 120.500 0.251 0.000 2.096 144 R HA -0.392 4.115 4.340 0.278 0.000 0.235 144 R C 1.886 178.216 176.300 0.050 0.000 1.127 144 R CA 2.792 59.012 56.100 0.199 0.000 0.968 144 R CB -0.387 29.993 30.300 0.133 0.000 0.861 144 R HN 0.488 8.872 8.270 0.379 0.113 0.440 145 A N -0.739 122.107 122.820 0.045 0.000 1.933 145 A HA -0.249 4.059 4.320 -0.020 0.000 0.218 145 A C 2.107 179.675 177.584 -0.027 0.000 1.175 145 A CA 3.073 55.110 52.037 -0.000 0.000 0.628 145 A CB -0.825 18.182 19.000 0.011 0.000 0.814 145 A HN -0.052 8.046 8.150 0.092 0.107 0.444 146 E N -0.956 119.222 120.200 -0.038 0.000 2.051 146 E HA -0.255 4.073 4.350 -0.037 0.000 0.192 146 E C 2.881 179.419 176.600 -0.103 0.000 0.991 146 E CA 2.763 59.121 56.400 -0.068 0.000 0.799 146 E CB -0.248 29.361 29.700 -0.152 0.000 0.748 146 E HN -0.280 7.977 8.360 -0.030 0.085 0.449 147 I N 0.324 120.847 120.570 -0.078 0.000 2.361 147 I HA -0.249 3.910 4.170 -0.019 0.000 0.251 147 I C 2.645 178.761 176.117 -0.002 0.000 1.133 147 I CA 2.254 63.548 61.300 -0.010 0.000 1.413 147 I CB -1.059 37.015 38.000 0.123 0.000 1.073 147 I HN 0.124 8.291 8.210 -0.072 0.000 0.424 148 M N 0.267 119.848 119.600 -0.031 0.000 2.156 148 M HA -0.388 4.097 4.480 0.009 0.000 0.264 148 M C 1.782 178.059 176.300 -0.040 0.000 1.067 148 M CA 4.532 59.818 55.300 -0.024 0.000 1.131 148 M CB -0.016 32.553 32.600 -0.051 0.000 1.368 148 M HN 0.162 8.318 8.290 -0.034 0.113 0.416 149 R N -0.319 120.115 120.500 -0.110 0.000 2.090 149 R HA -0.175 4.099 4.340 -0.110 0.000 0.228 149 R C 2.458 178.533 176.300 -0.375 0.000 1.110 149 R CA 2.716 58.713 56.100 -0.171 0.000 0.973 149 R CB -0.320 29.894 30.300 -0.143 0.000 0.869 149 R HN 0.337 8.358 8.270 -0.101 0.188 0.440 150 S N 0.901 116.250 115.700 -0.584 0.000 2.348 150 S HA -0.243 2.946 4.470 -2.135 0.000 0.219 150 S C 1.994 176.275 174.600 -0.532 0.000 1.033 150 S CA 3.387 60.853 58.200 -1.223 0.000 0.974 150 S CB -0.175 62.271 63.200 -1.256 0.000 0.868 150 S HN 0.163 8.237 8.310 -0.392 0.000 0.459 151 F N 4.218 123.997 119.950 -0.286 0.000 2.126 151 F HA -0.217 4.288 4.527 -0.038 0.000 0.299 151 F C 1.256 177.015 175.800 -0.068 0.000 1.096 151 F CA 3.156 61.098 58.000 -0.095 0.000 1.255 151 F CB 0.317 39.301 39.000 -0.026 0.000 0.997 151 F HN 0.205 8.405 8.300 0.014 0.108 0.479 152 S N -0.711 114.982 115.700 -0.011 0.000 2.368 152 S HA -0.336 4.105 4.470 -0.049 0.000 0.225 152 S C 1.704 176.239 174.600 -0.109 0.000 1.030 152 S CA 3.472 61.640 58.200 -0.054 0.000 0.999 152 S CB 0.046 63.246 63.200 -0.000 0.000 0.844 152 S HN -0.498 7.843 8.310 0.051 0.000 0.459 153 L N -1.615 119.543 121.223 -0.109 0.000 2.610 153 L HA -0.022 4.318 4.340 0.001 0.000 0.232 153 L C 0.382 177.269 176.870 0.028 0.000 1.149 153 L CA 0.477 55.305 54.840 -0.020 0.000 0.872 153 L CB -0.618 41.474 42.059 0.056 0.000 0.992 153 L HN -0.785 7.347 8.230 -0.163 0.000 0.447 154 S N -1.260 114.398 115.700 -0.070 0.000 2.371 154 S HA -0.016 4.680 4.470 0.377 0.000 0.221 154 S C 1.483 176.076 174.600 -0.011 0.000 1.036 154 S CA 2.830 61.072 58.200 0.070 0.000 0.965 154 S CB 0.658 63.844 63.200 -0.023 0.000 0.845 154 S HN -0.334 7.636 8.310 -0.197 0.222 0.475 155 T N -0.523 113.914 114.554 -0.195 0.000 3.100 155 T HA -0.103 4.190 4.350 -0.095 0.000 0.253 155 T C 1.083 175.747 174.700 -0.060 0.000 1.118 155 T CA 1.280 63.293 62.100 -0.145 0.000 1.058 155 T CB -0.563 68.168 68.868 -0.228 0.000 0.953 155 T HN -0.497 7.536 8.240 -0.344 0.000 0.515 156 N N 2.221 120.898 118.700 -0.039 0.000 2.430 156 N HA -0.237 4.664 4.740 -0.010 -0.167 0.186 156 N C 0.840 176.363 175.510 0.022 0.000 1.032 156 N CA 1.949 54.998 53.050 -0.002 0.000 0.893 156 N CB -0.506 37.989 38.487 0.013 0.000 0.957 156 N HN -0.519 7.745 8.380 -0.059 0.080 0.442 157 L N -3.059 118.185 121.223 0.036 0.000 2.079 157 L HA -0.277 4.096 4.340 0.055 0.000 0.210 157 L C 1.477 178.362 176.870 0.026 0.000 1.081 157 L CA 2.364 57.231 54.840 0.045 0.000 0.752 157 L CB -1.012 41.081 42.059 0.056 0.000 0.896 157 L HN -0.684 7.503 8.230 0.037 0.065 0.433 158 Q N -4.473 115.334 119.800 0.012 0.000 2.392 158 Q HA 0.027 4.374 4.340 0.011 0.000 0.219 158 Q C 1.182 177.187 176.000 0.009 0.000 0.895 158 Q CA 0.481 56.289 55.803 0.008 0.000 0.929 158 Q CB 1.408 30.146 28.738 -0.000 0.000 1.077 158 Q HN -0.435 7.821 8.270 0.005 0.018 0.532 159 E N -0.921 119.284 120.200 0.007 0.000 2.435 159 E HA -0.081 4.277 4.350 0.013 0.000 0.195 159 E C 0.042 176.651 176.600 0.014 0.000 1.029 159 E CA 1.022 57.429 56.400 0.010 0.000 0.865 159 E CB 0.295 29.998 29.700 0.005 0.000 0.833 159 E HN -0.579 7.685 8.360 0.003 0.098 0.510 160 S N 0.429 116.139 115.700 0.016 0.000 2.448 160 S HA -0.070 4.410 4.470 0.018 0.000 0.279 160 S C -0.620 173.990 174.600 0.017 0.000 1.195 160 S CA 1.299 59.510 58.200 0.019 0.000 1.051 160 S CB -0.000 63.214 63.200 0.024 0.000 0.948 160 S HN -0.313 7.958 8.310 0.017 0.050 0.493 161 L N 3.844 125.076 121.223 0.016 0.000 3.443 161 L HA 0.184 4.532 4.340 0.014 0.000 0.339 161 L C 0.306 177.184 176.870 0.013 0.000 1.326 161 L CA 0.613 55.462 54.840 0.014 0.000 0.920 161 L CB -0.128 41.940 42.059 0.014 0.000 1.364 161 L HN 0.519 8.759 8.230 0.016 0.000 0.612 162 R N 0.825 121.334 120.500 0.014 0.000 2.075 162 R HA 0.034 4.382 4.340 0.012 0.000 0.220 162 R C -0.182 176.125 176.300 0.012 0.000 1.118 162 R CA 1.284 57.391 56.100 0.013 0.000 0.986 162 R CB 0.697 31.006 30.300 0.014 0.000 0.884 162 R HN 0.102 8.381 8.270 0.015 0.000 0.439 163 S N -0.178 115.529 115.700 0.012 0.000 2.596 163 S HA 0.223 4.699 4.470 0.010 0.000 0.318 163 S C -0.756 173.850 174.600 0.010 0.000 1.097 163 S CA -0.729 57.477 58.200 0.011 0.000 1.080 163 S CB 0.799 64.005 63.200 0.011 0.000 0.991 163 S HN -0.351 7.967 8.310 0.014 0.000 0.471 164 K N 4.183 124.588 120.400 0.008 0.000 2.400 164 K HA 0.004 4.329 4.320 0.007 0.000 0.194 164 K C -0.226 176.377 176.600 0.005 0.000 1.033 164 K CA 0.941 57.232 56.287 0.007 0.000 1.021 164 K CB 0.350 32.853 32.500 0.006 0.000 0.808 164 K HN 0.545 8.800 8.250 0.008 0.000 0.505 165 E N 0.000 120.203 120.200 0.005 0.000 2.725 165 E HA 0.000 4.352 4.350 0.003 0.000 0.291 165 E CA 0.000 56.402 56.400 0.004 0.000 0.976 165 E CB 0.000 29.702 29.700 0.004 0.000 0.812 165 E HN 0.000 8.310 8.360 0.006 0.054 0.440