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 1itf_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 4.570 4.570 0.000 0.000 0.325 1 c C 0.000 174.093 174.090 0.005 0.000 1.270 1 c CA 0.000 56.331 56.329 0.004 0.000 1.963 1 c CB 0.000 42.514 42.510 0.006 0.000 2.134 2 D N 0.277 120.680 120.400 0.004 0.000 3.060 2 D HA 0.192 4.835 4.640 0.006 0.000 0.326 2 D C -1.414 174.888 176.300 0.004 0.000 1.253 2 D CA 0.362 54.364 54.000 0.004 0.000 0.737 2 D CB 0.001 40.801 40.800 0.000 0.000 1.260 2 D HN 0.105 8.476 8.370 0.002 0.000 0.542 3 L N -0.138 121.089 121.223 0.007 0.000 2.265 3 L HA 0.391 4.734 4.340 0.005 0.000 0.195 3 L C -0.843 176.035 176.870 0.012 0.000 1.083 3 L CA 0.662 55.507 54.840 0.008 0.000 0.798 3 L CB -2.233 39.830 42.059 0.007 0.000 0.989 3 L HN 0.248 8.484 8.230 0.009 0.000 0.472 4 P HA 0.069 4.505 4.420 0.026 0.000 0.286 4 P C -1.241 176.070 177.300 0.019 0.000 1.321 4 P CA -0.091 63.024 63.100 0.025 0.000 0.790 4 P CB -0.579 31.142 31.700 0.036 0.000 0.897 5 Q N 4.965 124.772 119.800 0.011 0.000 2.851 5 Q HA 0.275 4.611 4.340 -0.008 0.000 0.331 5 Q C -0.845 175.140 176.000 -0.024 0.000 0.979 5 Q CA -0.264 55.535 55.803 -0.007 0.000 0.955 5 Q CB -0.850 27.882 28.738 -0.010 0.000 1.298 5 Q HN 0.510 8.789 8.270 0.015 0.000 0.432 6 T N -1.435 113.105 114.554 -0.022 0.000 3.425 6 T HA 0.082 4.352 4.350 -0.134 0.000 0.225 6 T C 0.650 175.186 174.700 -0.273 0.000 0.992 6 T CA 0.399 62.452 62.100 -0.079 0.000 1.174 6 T CB 0.629 69.558 68.868 0.102 0.000 1.240 6 T HN 0.149 8.393 8.240 0.007 0.000 0.350 7 H N 0.867 119.947 119.070 0.016 0.000 2.927 7 H HA 0.336 4.901 4.556 0.015 0.000 0.316 7 H C -1.146 174.193 175.328 0.019 0.000 1.403 7 H CA -0.778 55.281 56.048 0.017 0.000 1.288 7 H CB 2.267 32.040 29.762 0.019 0.000 1.944 7 H HN -0.480 7.917 8.280 0.195 0.000 0.629 8 S N -0.100 115.696 115.700 0.160 0.000 3.041 8 S HA 0.206 4.729 4.470 0.088 0.000 0.244 8 S C -0.610 174.038 174.600 0.081 0.000 0.837 8 S CA 0.378 58.633 58.200 0.092 0.000 1.206 8 S CB 0.978 64.210 63.200 0.053 0.000 1.218 8 S HN 0.130 8.560 8.310 0.200 0.000 0.591 9 L N 1.128 122.410 121.223 0.098 0.000 3.154 9 L HA 0.388 4.763 4.340 0.059 0.000 0.266 9 L C 0.229 177.138 176.870 0.065 0.000 1.300 9 L CA -0.368 54.515 54.840 0.072 0.000 1.028 9 L CB -0.444 41.658 42.059 0.071 0.000 1.412 9 L HN 0.080 8.391 8.230 0.135 0.000 0.564 10 G N -0.564 108.280 108.800 0.073 0.000 2.430 10 G HA2 -0.206 3.780 3.960 0.043 0.000 0.216 10 G HA3 -0.206 3.997 3.960 0.068 -0.201 0.216 10 G C 0.811 175.787 174.900 0.127 0.000 1.146 10 G CA 1.725 46.867 45.100 0.071 0.000 0.793 10 G HN 0.324 8.597 8.290 0.078 0.064 0.537 11 S N -0.131 115.667 115.700 0.164 0.000 2.368 11 S HA -0.313 4.542 4.470 0.642 0.000 0.224 11 S C 1.661 176.423 174.600 0.270 0.000 1.029 11 S CA 2.454 60.845 58.200 0.319 0.000 0.988 11 S CB -0.256 62.966 63.200 0.036 0.000 0.838 11 S HN -0.006 8.369 8.310 0.109 0.000 0.462 12 R N 1.816 122.392 120.500 0.126 0.000 2.096 12 R HA -0.237 4.158 4.340 0.091 0.000 0.235 12 R C 2.084 178.434 176.300 0.085 0.000 1.127 12 R CA 2.565 58.718 56.100 0.089 0.000 0.968 12 R CB -0.579 29.752 30.300 0.050 0.000 0.861 12 R HN 0.238 8.563 8.270 0.092 0.000 0.440 13 R N -2.120 118.424 120.500 0.075 0.000 2.090 13 R HA -0.215 4.144 4.340 0.033 0.000 0.228 13 R C 2.086 178.421 176.300 0.057 0.000 1.110 13 R CA 3.504 59.632 56.100 0.046 0.000 0.973 13 R CB -0.240 30.074 30.300 0.023 0.000 0.869 13 R HN -0.570 7.652 8.270 0.079 0.096 0.440 14 T N 3.118 117.719 114.554 0.077 0.000 2.720 14 T HA -0.308 4.062 4.350 0.034 0.000 0.268 14 T C 1.737 176.489 174.700 0.087 0.000 1.037 14 T CA 5.294 67.412 62.100 0.031 0.000 1.144 14 T CB -0.523 68.225 68.868 -0.200 0.000 0.864 14 T HN -0.027 8.199 8.240 0.117 0.084 0.444 15 L N 0.325 121.615 121.223 0.111 0.000 2.156 15 L HA -0.320 4.023 4.340 0.005 0.000 0.208 15 L C 1.639 178.504 176.870 -0.009 0.000 1.095 15 L CA 2.872 57.749 54.840 0.062 0.000 0.770 15 L CB -0.620 41.518 42.059 0.132 0.000 0.914 15 L HN -0.162 8.180 8.230 0.187 0.000 0.439 16 M N 0.462 120.069 119.600 0.011 0.000 2.159 16 M HA -0.468 4.000 4.480 -0.020 0.000 0.263 16 M C 1.711 177.980 176.300 -0.052 0.000 1.063 16 M CA 3.866 59.157 55.300 -0.014 0.000 1.110 16 M CB -0.125 32.477 32.600 0.002 0.000 1.374 16 M HN -0.166 8.059 8.290 0.043 0.090 0.411 17 L N -1.385 119.812 121.223 -0.044 0.000 2.027 17 L HA -0.382 3.908 4.340 -0.083 0.000 0.206 17 L C 2.107 178.798 176.870 -0.298 0.000 1.074 17 L CA 2.882 57.663 54.840 -0.098 0.000 0.745 17 L CB -0.467 41.638 42.059 0.078 0.000 0.898 17 L HN 0.024 8.152 8.230 0.006 0.105 0.433 18 L N -2.818 118.167 121.223 -0.396 0.000 2.127 18 L HA -0.333 3.531 4.340 -0.793 0.000 0.211 18 L C 2.357 179.029 176.870 -0.330 0.000 1.089 18 L CA 2.762 57.285 54.840 -0.528 0.000 0.757 18 L CB -0.712 41.094 42.059 -0.422 0.000 0.899 18 L HN -0.448 7.553 8.230 -0.263 0.072 0.434 19 A N -1.158 121.548 122.820 -0.191 0.000 1.854 19 A HA -0.289 3.966 4.320 -0.108 0.000 0.214 19 A C 2.627 180.146 177.584 -0.109 0.000 1.192 19 A CA 2.653 54.620 52.037 -0.117 0.000 0.611 19 A CB -0.458 18.505 19.000 -0.062 0.000 0.832 19 A HN 0.020 7.946 8.150 -0.160 0.128 0.442 20 Q N -2.710 117.025 119.800 -0.108 0.000 2.291 20 Q HA -0.285 4.030 4.340 -0.043 0.000 0.205 20 Q C 1.752 177.697 176.000 -0.092 0.000 0.970 20 Q CA 2.209 57.967 55.803 -0.075 0.000 0.876 20 Q CB 0.082 28.784 28.738 -0.060 0.000 0.935 20 Q HN -0.449 7.753 8.270 -0.113 0.000 0.455 21 M N -4.200 115.278 119.600 -0.205 0.000 2.319 21 M HA -0.174 4.245 4.480 -0.101 0.000 0.265 21 M C -0.001 176.212 176.300 -0.146 0.000 1.068 21 M CA 1.677 56.825 55.300 -0.253 0.000 1.118 21 M CB 0.672 32.896 32.600 -0.627 0.000 1.395 21 M HN -0.454 7.537 8.290 -0.265 0.140 0.435 22 R N -0.278 120.130 120.500 -0.153 0.000 2.458 22 R HA -0.194 4.268 4.340 0.205 0.000 0.303 22 R C -0.455 175.974 176.300 0.214 0.000 1.013 22 R CA 0.743 56.889 56.100 0.077 0.000 1.026 22 R CB 0.304 30.623 30.300 0.032 0.000 0.948 22 R HN -0.769 7.264 8.270 -0.193 0.121 0.417 23 K N 3.041 123.662 120.400 0.369 0.000 2.202 23 K HA -0.030 4.380 4.320 0.151 0.000 0.201 23 K C 0.231 176.919 176.600 0.146 0.000 1.051 23 K CA 1.534 57.942 56.287 0.202 0.000 0.977 23 K CB 0.257 32.847 32.500 0.150 0.000 0.792 23 K HN 0.262 8.902 8.250 0.650 0.000 0.469 24 I N -5.646 115.030 120.570 0.176 0.000 3.133 24 I HA 0.178 4.413 4.170 0.107 0.000 0.311 24 I C -1.312 174.890 176.117 0.142 0.000 1.072 24 I CA -2.744 58.636 61.300 0.134 0.000 1.015 24 I CB 2.897 40.969 38.000 0.119 0.000 1.233 24 I HN -0.690 7.670 8.210 0.251 0.000 0.473 25 S N 0.004 115.783 115.700 0.133 0.000 2.617 25 S HA 0.148 4.703 4.470 0.141 0.000 0.283 25 S C 0.675 175.352 174.600 0.128 0.000 1.189 25 S CA -1.441 56.852 58.200 0.154 0.000 1.036 25 S CB 1.939 65.261 63.200 0.204 0.000 1.014 25 S HN -0.157 8.227 8.310 0.123 0.000 0.522 26 L N 3.832 125.096 121.223 0.069 0.000 2.191 26 L HA -0.211 4.195 4.340 -0.026 -0.083 0.212 26 L C 0.353 177.132 176.870 -0.152 0.000 1.103 26 L CA 2.617 57.410 54.840 -0.080 0.000 0.769 26 L CB 0.141 42.070 42.059 -0.217 0.000 0.908 26 L HN 0.488 8.773 8.230 0.093 0.000 0.438 27 F N -3.492 116.469 119.950 0.018 0.000 2.186 27 F HA -0.137 4.392 4.527 0.004 0.000 0.299 27 F C 2.779 178.589 175.800 0.017 0.000 1.090 27 F CA 3.116 61.123 58.000 0.011 0.000 1.307 27 F CB -0.451 38.554 39.000 0.008 0.000 1.019 27 F HN -0.475 7.962 8.300 0.265 0.022 0.489 28 S N -0.404 115.417 115.700 0.202 0.000 2.423 28 S HA -0.152 4.391 4.470 0.120 0.000 0.231 28 S C 0.323 174.974 174.600 0.085 0.000 1.014 28 S CA 2.503 60.778 58.200 0.125 0.000 0.965 28 S CB -0.316 62.949 63.200 0.109 0.000 0.785 28 S HN -0.182 8.168 8.310 0.227 0.095 0.495 29 c N 1.576 120.216 118.600 0.066 0.000 2.508 29 c HA 0.274 4.876 4.570 0.054 0.000 0.330 29 c C 0.501 174.596 174.090 0.007 0.000 1.435 29 c CA -1.044 55.313 56.329 0.048 0.000 1.712 29 c CB -2.104 40.446 42.510 0.068 0.000 2.741 29 c HN -0.442 7.690 8.230 0.066 0.138 0.562 30 L N 0.388 121.611 121.223 -0.001 0.000 2.599 30 L HA -0.013 4.271 4.340 -0.092 0.000 0.230 30 L C 1.363 178.223 176.870 -0.017 0.000 1.141 30 L CA 1.072 55.887 54.840 -0.041 0.000 0.877 30 L CB -0.476 41.566 42.059 -0.029 0.000 1.009 30 L HN -0.472 7.719 8.230 0.029 0.056 0.447 31 K N -2.509 117.901 120.400 0.018 0.000 2.186 31 K HA -0.102 4.232 4.320 0.023 0.000 0.202 31 K C 0.332 176.978 176.600 0.077 0.000 1.052 31 K CA 2.001 58.309 56.287 0.035 0.000 0.965 31 K CB -0.080 32.443 32.500 0.039 0.000 0.746 31 K HN 0.062 8.243 8.250 0.027 0.085 0.457 32 D N -2.496 117.964 120.400 0.100 0.000 2.427 32 D HA 0.217 5.051 4.640 0.323 0.000 0.224 32 D C -0.691 175.696 176.300 0.145 0.000 1.157 32 D CA -1.070 53.066 54.000 0.228 0.000 0.828 32 D CB 0.007 40.962 40.800 0.259 0.000 0.974 32 D HN -0.652 7.759 8.370 0.068 0.000 0.498 33 R N 1.860 122.350 120.500 -0.016 0.000 2.446 33 R HA -0.216 4.007 4.340 -0.194 0.000 0.314 33 R C -0.918 175.187 176.300 -0.325 0.000 1.003 33 R CA 0.671 56.664 56.100 -0.178 0.000 1.018 33 R CB -0.950 29.227 30.300 -0.205 0.000 0.945 33 R HN -0.992 7.091 8.270 -0.015 0.177 0.419 34 H N 4.774 123.593 119.070 -0.418 0.000 3.277 34 H HA 0.022 4.397 4.556 -0.301 0.000 0.329 34 H C -1.863 173.003 175.328 -0.769 0.000 1.034 34 H CA -0.570 55.173 56.048 -0.509 0.000 1.530 34 H CB 2.785 32.218 29.762 -0.549 0.000 1.837 34 H HN -0.014 8.020 8.280 -0.410 0.000 0.493 35 D N 2.953 123.123 120.400 -0.383 0.000 2.338 35 D HA -0.072 4.513 4.640 -0.389 -0.178 0.255 35 D C 0.848 177.010 176.300 -0.231 0.000 1.237 35 D CA -0.838 52.976 54.000 -0.310 0.000 0.883 35 D CB -0.069 40.657 40.800 -0.124 0.000 1.087 35 D HN 0.099 8.295 8.370 -0.289 0.000 0.485 36 F N 6.168 126.127 119.950 0.015 0.000 2.171 36 F HA -0.248 4.253 4.527 -0.044 0.000 0.300 36 F C 1.050 176.967 175.800 0.194 0.000 1.090 36 F CA 0.990 58.993 58.000 0.005 0.000 1.293 36 F CB 0.405 39.236 39.000 -0.282 0.000 1.013 36 F HN -0.168 8.076 8.300 -0.552 -0.275 0.486 37 G N -1.620 107.476 108.800 0.493 0.000 3.043 37 G HA2 -0.284 3.805 3.960 0.215 0.000 0.239 37 G HA3 -0.284 3.830 3.960 0.256 0.000 0.239 37 G C -0.969 174.127 174.900 0.327 0.000 1.042 37 G CA -0.784 44.514 45.100 0.330 0.000 1.189 37 G HN -0.742 8.021 8.290 0.517 -0.163 0.578 38 F N 2.949 122.842 119.950 -0.096 0.000 2.578 38 F HA 0.080 3.671 4.527 -1.560 0.000 0.376 38 F C -1.439 174.221 175.800 -0.234 0.000 1.085 38 F CA -2.545 55.035 58.000 -0.699 0.000 1.260 38 F CB 1.488 40.073 39.000 -0.693 0.000 1.095 38 F HN -0.144 8.312 8.300 0.259 0.000 0.573 39 P HA 0.094 4.325 4.420 -0.316 0.000 0.238 39 P C -1.017 175.841 177.300 -0.737 0.000 1.794 39 P CA -0.491 62.217 63.100 -0.654 0.000 1.088 39 P CB -1.128 30.340 31.700 -0.386 0.000 1.923 40 Q N 3.279 122.873 119.800 -0.344 0.000 2.444 40 Q HA -0.255 4.296 4.340 0.352 0.000 0.206 40 Q C 1.233 177.311 176.000 0.131 0.000 0.948 40 Q CA 1.517 57.409 55.803 0.148 0.000 0.946 40 Q CB -0.178 28.773 28.738 0.354 0.000 1.027 40 Q HN -0.187 7.937 8.270 -0.183 0.036 0.513 41 E N 0.751 120.963 120.200 0.020 0.000 2.160 41 E HA -0.285 4.103 4.350 0.063 0.000 0.195 41 E C 1.428 178.045 176.600 0.027 0.000 0.991 41 E CA 2.699 59.119 56.400 0.033 0.000 0.810 41 E CB -0.310 29.394 29.700 0.006 0.000 0.742 41 E HN 0.246 8.513 8.360 -0.049 0.063 0.466 42 E N -2.592 117.560 120.200 -0.081 0.000 2.394 42 E HA 0.078 4.395 4.350 -0.055 0.000 0.191 42 E C -0.860 175.239 176.600 -0.834 0.000 1.044 42 E CA -0.782 55.416 56.400 -0.336 0.000 0.939 42 E CB -0.332 29.075 29.700 -0.488 0.000 1.089 42 E HN -0.647 7.649 8.360 -0.078 0.017 0.456 43 F N -2.536 117.331 119.950 -0.139 0.000 2.837 43 F HA 0.196 4.625 4.527 -0.163 0.000 0.328 43 F C -0.499 175.373 175.800 0.119 0.000 1.173 43 F CA 0.030 58.002 58.000 -0.046 0.000 1.160 43 F CB 1.437 40.467 39.000 0.051 0.000 1.115 43 F HN 0.301 8.471 8.300 0.128 0.207 0.512 44 G N -0.902 108.062 108.800 0.275 0.000 2.815 44 G HA2 0.077 4.157 3.960 0.199 0.000 0.215 44 G HA3 0.077 4.137 3.960 0.166 0.000 0.215 44 G C -1.391 173.616 174.900 0.178 0.000 1.054 44 G CA -0.071 45.152 45.100 0.206 0.000 0.832 44 G HN -0.284 8.158 8.290 0.253 0.000 0.557 45 N N -1.069 117.766 118.700 0.225 0.000 2.371 45 N HA 0.025 4.804 4.740 0.065 0.000 0.280 45 N C -1.155 174.332 175.510 -0.039 0.000 1.084 45 N CA 0.121 53.228 53.050 0.095 0.000 0.892 45 N CB 1.559 40.077 38.487 0.051 0.000 1.653 45 N HN -0.551 8.041 8.380 0.353 0.000 0.480 46 Q N 0.014 119.695 119.800 -0.199 0.000 2.502 46 Q HA -0.284 3.916 4.340 -0.341 -0.065 0.273 46 Q C -2.557 172.848 176.000 -0.992 0.000 1.127 46 Q CA 1.145 56.636 55.803 -0.519 0.000 0.952 46 Q CB -1.183 27.188 28.738 -0.612 0.000 1.333 46 Q HN 0.396 8.605 8.270 -0.103 0.000 0.494 47 F N -5.282 114.643 119.950 -0.042 0.000 2.538 47 F HA 0.188 4.679 4.527 -0.061 0.000 0.390 47 F C -0.668 175.133 175.800 0.002 0.000 1.448 47 F CA -0.680 57.290 58.000 -0.049 0.000 1.115 47 F CB 0.665 39.596 39.000 -0.115 0.000 1.268 47 F HN -0.539 7.725 8.300 -0.035 0.015 0.515 48 Q N -1.255 118.593 119.800 0.080 0.000 2.088 48 Q HA 0.172 4.573 4.340 0.102 0.000 0.270 48 Q C -0.967 175.052 176.000 0.032 0.000 0.854 48 Q CA 0.026 55.872 55.803 0.072 0.000 1.104 48 Q CB 1.635 30.408 28.738 0.058 0.000 1.251 48 Q HN -0.456 7.991 8.270 -0.008 -0.181 0.436 49 K N -0.700 119.712 120.400 0.019 0.000 3.394 49 K HA 0.131 4.457 4.320 0.009 0.000 0.166 49 K C -1.242 175.363 176.600 0.008 0.000 1.063 49 K CA -0.516 55.772 56.287 0.003 0.000 0.764 49 K CB 0.152 32.638 32.500 -0.024 0.000 0.870 49 K HN -0.585 7.681 8.250 0.026 0.000 0.556 50 A N -1.933 120.906 122.820 0.031 0.000 2.832 50 A HA -0.340 4.008 4.320 0.047 0.000 0.280 50 A C -0.254 177.352 177.584 0.037 0.000 1.464 50 A CA 1.322 53.379 52.037 0.034 0.000 0.804 50 A CB -1.125 17.884 19.000 0.017 0.000 1.020 50 A HN 0.438 8.614 8.150 0.043 0.000 0.563 51 E N -4.699 115.536 120.200 0.058 0.000 2.364 51 E HA 0.088 4.460 4.350 0.037 0.000 0.203 51 E C 0.561 177.280 176.600 0.198 0.000 0.888 51 E CA 0.243 56.681 56.400 0.064 0.000 0.989 51 E CB 0.629 30.295 29.700 -0.057 0.000 0.985 51 E HN 0.192 8.582 8.360 0.074 0.015 0.499 52 T N -0.018 114.695 114.554 0.264 0.000 3.105 52 T HA 0.078 4.553 4.350 0.209 0.000 0.253 52 T C 0.607 175.402 174.700 0.158 0.000 1.047 52 T CA -0.271 61.970 62.100 0.234 0.000 0.944 52 T CB -0.146 68.840 68.868 0.196 0.000 1.016 52 T HN -0.155 8.216 8.240 0.217 0.000 0.544 53 I N 2.549 123.197 120.570 0.132 0.000 2.208 53 I HA -0.285 3.961 4.170 0.127 0.000 0.245 53 I C -1.255 174.937 176.117 0.124 0.000 1.097 53 I CA 5.665 67.034 61.300 0.115 0.000 1.363 53 I CB -1.871 36.176 38.000 0.078 0.000 1.051 53 I HN 0.212 8.431 8.210 0.122 0.064 0.413 54 P HA -0.117 4.338 4.420 0.059 0.000 0.221 54 P C 1.199 178.571 177.300 0.120 0.000 1.150 54 P CA 2.889 66.036 63.100 0.077 0.000 0.800 54 P CB -0.681 31.040 31.700 0.035 0.000 0.787 55 V N -0.911 119.072 119.914 0.116 0.000 2.407 55 V HA -0.277 3.912 4.120 0.116 0.000 0.245 55 V C 2.067 178.306 176.094 0.241 0.000 1.041 55 V CA 3.377 65.762 62.300 0.141 0.000 1.040 55 V CB -0.605 31.227 31.823 0.015 0.000 0.671 55 V HN -0.820 7.279 8.190 0.106 0.155 0.455 56 L N -1.400 119.969 121.223 0.244 0.000 2.141 56 L HA -0.360 4.115 4.340 0.225 0.000 0.209 56 L C 2.094 179.063 176.870 0.165 0.000 1.094 56 L CA 3.140 58.106 54.840 0.210 0.000 0.763 56 L CB -1.110 41.043 42.059 0.156 0.000 0.908 56 L HN 0.449 8.631 8.230 0.218 0.178 0.437 57 H N 0.549 119.658 119.070 0.065 0.000 2.326 57 H HA -0.327 4.224 4.556 -0.008 0.000 0.301 57 H C 2.247 177.570 175.328 -0.010 0.000 1.081 57 H CA 4.370 60.422 56.048 0.006 0.000 1.334 57 H CB 0.506 30.258 29.762 -0.018 0.000 1.385 57 H HN 0.168 8.490 8.280 0.250 0.107 0.504 58 E N -1.710 118.585 120.200 0.160 0.000 2.150 58 E HA -0.299 4.094 4.350 0.073 0.000 0.193 58 E C 2.255 178.839 176.600 -0.026 0.000 0.985 58 E CA 2.183 58.627 56.400 0.075 0.000 0.814 58 E CB -0.475 29.281 29.700 0.093 0.000 0.752 58 E HN -0.492 7.996 8.360 0.213 0.000 0.466 59 M N 1.140 120.754 119.600 0.023 0.000 2.077 59 M HA -0.359 4.016 4.480 -0.175 0.000 0.261 59 M C 1.565 177.809 176.300 -0.093 0.000 1.070 59 M CA 4.390 59.673 55.300 -0.029 0.000 1.125 59 M CB 0.170 32.875 32.600 0.175 0.000 1.339 59 M HN 0.040 8.289 8.290 0.100 0.101 0.409 60 I N -1.560 119.001 120.570 -0.014 0.000 2.614 60 I HA -0.484 3.651 4.170 -0.059 0.000 0.258 60 I C 2.096 178.135 176.117 -0.130 0.000 1.189 60 I CA 3.293 64.547 61.300 -0.076 0.000 1.462 60 I CB -0.711 37.234 38.000 -0.091 0.000 1.092 60 I HN 0.129 8.251 8.210 0.030 0.107 0.442 61 Q N 0.226 119.914 119.800 -0.186 0.000 2.083 61 Q HA -0.281 3.974 4.340 -0.141 0.000 0.198 61 Q C 2.580 178.576 176.000 -0.007 0.000 0.969 61 Q CA 3.364 59.090 55.803 -0.129 0.000 0.838 61 Q CB -0.574 28.076 28.738 -0.147 0.000 0.900 61 Q HN -0.198 7.805 8.270 -0.191 0.152 0.436 62 Q N -0.550 119.165 119.800 -0.141 0.000 2.119 62 Q HA -0.221 4.093 4.340 -0.045 0.000 0.201 62 Q C 2.824 178.798 176.000 -0.045 0.000 0.972 62 Q CA 2.722 58.400 55.803 -0.209 0.000 0.847 62 Q CB -0.032 28.309 28.738 -0.661 0.000 0.903 62 Q HN -0.177 7.880 8.270 -0.207 0.088 0.433 63 I N -0.132 120.426 120.570 -0.021 0.000 2.439 63 I HA -0.427 4.206 4.170 0.771 0.000 0.251 63 I C 1.643 178.003 176.117 0.405 0.000 1.139 63 I CA 3.541 65.067 61.300 0.376 0.000 1.438 63 I CB -0.276 37.843 38.000 0.199 0.000 1.085 63 I HN 0.086 8.119 8.210 -0.164 0.079 0.427 64 F N 1.131 121.138 119.950 0.096 0.000 2.134 64 F HA -0.484 4.140 4.527 0.162 0.000 0.299 64 F C 1.261 177.220 175.800 0.264 0.000 1.097 64 F CA 4.243 62.326 58.000 0.138 0.000 1.264 64 F CB 0.249 39.252 39.000 0.004 0.000 1.001 64 F HN 0.069 8.301 8.300 0.240 0.212 0.479 65 N N -0.539 118.361 118.700 0.334 0.000 2.251 65 N HA -0.247 4.593 4.740 0.168 0.000 0.181 65 N C 1.989 177.669 175.510 0.284 0.000 1.019 65 N CA 2.746 55.943 53.050 0.245 0.000 0.862 65 N CB 0.699 39.322 38.487 0.226 0.000 0.992 65 N HN -0.489 8.099 8.380 0.346 0.000 0.429 66 L N -0.553 120.916 121.223 0.410 0.000 2.127 66 L HA -0.254 4.323 4.340 0.396 0.000 0.211 66 L C -0.026 177.113 176.870 0.449 0.000 1.089 66 L CA 2.884 58.016 54.840 0.486 0.000 0.757 66 L CB -0.241 42.217 42.059 0.665 0.000 0.899 66 L HN -0.007 8.364 8.230 0.410 0.106 0.434 67 F N -7.440 112.704 119.950 0.325 0.000 2.582 67 F HA 0.107 4.796 4.527 0.270 0.000 0.290 67 F C 2.232 178.196 175.800 0.274 0.000 1.115 67 F CA 1.015 59.196 58.000 0.301 0.000 1.445 67 F CB 0.656 39.874 39.000 0.364 0.000 1.126 67 F HN -0.422 8.336 8.300 0.796 0.019 0.574 68 S N -0.776 115.074 115.700 0.249 0.000 2.453 68 S HA -0.131 4.205 4.470 -0.223 0.000 0.231 68 S C 0.812 175.400 174.600 -0.019 0.000 1.005 68 S CA 1.796 59.927 58.200 -0.115 0.000 0.949 68 S CB 0.427 63.363 63.200 -0.440 0.000 0.774 68 S HN -0.258 7.982 8.310 0.214 0.198 0.510 69 T N 3.003 117.599 114.554 0.069 0.000 2.939 69 T HA -0.118 4.244 4.350 0.021 0.000 0.319 69 T C 0.338 175.023 174.700 -0.024 0.000 1.082 69 T CA 0.047 62.169 62.100 0.037 0.000 1.133 69 T CB 0.718 69.643 68.868 0.095 0.000 1.019 69 T HN -0.360 7.934 8.240 0.140 0.030 0.548 70 K N 2.389 122.752 120.400 -0.061 0.000 2.280 70 K HA -0.313 3.965 4.320 -0.070 0.000 0.202 70 K C 1.328 177.828 176.600 -0.168 0.000 1.047 70 K CA 3.290 59.521 56.287 -0.093 0.000 0.942 70 K CB -0.443 32.007 32.500 -0.083 0.000 0.739 70 K HN 0.373 8.594 8.250 -0.049 0.000 0.457 71 D N -1.627 118.625 120.400 -0.247 0.000 2.162 71 D HA -0.161 4.235 4.640 -0.406 0.000 0.203 71 D C 1.778 177.887 176.300 -0.318 0.000 0.967 71 D CA 3.642 57.382 54.000 -0.434 0.000 0.840 71 D CB -0.546 39.566 40.800 -1.147 0.000 0.972 71 D HN -0.145 8.063 8.370 -0.199 0.042 0.482 72 S N -1.086 114.473 115.700 -0.235 0.000 2.446 72 S HA -0.102 3.526 4.470 -1.404 0.000 0.225 72 S C 1.744 176.134 174.600 -0.351 0.000 1.016 72 S CA 2.426 60.255 58.200 -0.619 0.000 0.943 72 S CB 0.188 63.133 63.200 -0.425 0.000 0.786 72 S HN -0.587 7.582 8.310 -0.091 0.087 0.508 73 S N 2.821 118.445 115.700 -0.127 0.000 2.402 73 S HA -0.208 4.328 4.470 0.111 0.000 0.229 73 S C 0.648 175.181 174.600 -0.111 0.000 1.021 73 S CA 2.932 61.128 58.200 -0.007 0.000 0.974 73 S CB 0.134 63.359 63.200 0.040 0.000 0.800 73 S HN 0.303 8.367 8.310 -0.107 0.182 0.484 74 A N -1.701 120.994 122.820 -0.208 0.000 2.081 74 A HA 0.033 4.262 4.320 -0.151 0.000 0.214 74 A C 0.892 178.252 177.584 -0.372 0.000 1.158 74 A CA 1.142 53.047 52.037 -0.218 0.000 0.724 74 A CB 0.037 18.929 19.000 -0.181 0.000 0.826 74 A HN -0.606 7.392 8.150 -0.229 0.015 0.463 75 A N -1.408 121.012 122.820 -0.666 0.000 2.014 75 A HA -0.045 3.780 4.320 -0.824 0.000 0.218 75 A C -0.443 176.354 177.584 -1.312 0.000 1.163 75 A CA 1.692 53.022 52.037 -1.178 0.000 0.652 75 A CB 0.791 18.470 19.000 -2.202 0.000 0.808 75 A HN -0.538 7.076 8.150 -0.651 0.146 0.449 76 W N -4.501 116.573 121.300 -0.376 0.000 2.850 76 W HA 0.155 4.686 4.660 -0.215 0.000 0.349 76 W C -1.715 174.706 176.519 -0.164 0.000 1.133 76 W CA -1.917 55.274 57.345 -0.257 0.000 1.117 76 W CB 2.459 31.751 29.460 -0.281 0.000 1.442 76 W HN -0.666 7.189 8.180 -0.509 0.020 0.575 77 D N 0.689 121.176 120.400 0.145 0.000 2.450 77 D HA -0.070 4.585 4.640 0.026 0.000 0.247 77 D C 1.601 177.930 176.300 0.048 0.000 1.162 77 D CA 0.881 54.915 54.000 0.057 0.000 0.879 77 D CB 0.862 41.688 40.800 0.044 0.000 1.163 77 D HN 0.199 8.700 8.370 0.219 0.000 0.472 78 E N 5.175 125.398 120.200 0.039 0.000 2.265 78 E HA -0.320 4.090 4.350 0.099 0.000 0.196 78 E C 1.074 177.708 176.600 0.057 0.000 0.996 78 E CA 3.745 60.185 56.400 0.066 0.000 0.832 78 E CB -0.995 28.740 29.700 0.059 0.000 0.756 78 E HN 0.523 8.897 8.360 0.024 0.000 0.491 79 T N 2.447 117.019 114.554 0.031 0.000 2.852 79 T HA -0.135 4.236 4.350 0.035 0.000 0.256 79 T C 1.405 176.102 174.700 -0.005 0.000 1.038 79 T CA 3.762 65.874 62.100 0.021 0.000 1.141 79 T CB -0.538 68.340 68.868 0.016 0.000 0.869 79 T HN -0.129 8.095 8.240 0.026 0.032 0.439 80 L N 0.728 121.940 121.223 -0.017 0.000 2.083 80 L HA -0.271 4.043 4.340 -0.043 0.000 0.209 80 L C 2.026 178.832 176.870 -0.107 0.000 1.083 80 L CA 3.075 57.884 54.840 -0.052 0.000 0.752 80 L CB -0.394 41.632 42.059 -0.054 0.000 0.899 80 L HN -0.238 7.991 8.230 -0.001 0.000 0.433 81 L N -2.215 118.926 121.223 -0.137 0.000 2.156 81 L HA -0.307 3.826 4.340 -0.346 0.000 0.208 81 L C 1.744 178.228 176.870 -0.643 0.000 1.095 81 L CA 2.509 57.118 54.840 -0.385 0.000 0.770 81 L CB -0.402 41.500 42.059 -0.262 0.000 0.914 81 L HN 0.587 8.663 8.230 -0.060 0.118 0.439 82 D N -0.199 120.108 120.400 -0.155 0.000 2.106 82 D HA -0.360 4.533 4.640 0.421 0.000 0.191 82 D C 2.189 178.506 176.300 0.030 0.000 0.997 82 D CA 3.518 57.572 54.000 0.090 0.000 0.834 82 D CB -0.307 40.558 40.800 0.108 0.000 0.956 82 D HN -0.209 7.922 8.370 -0.055 0.206 0.448 83 K N -1.601 118.792 120.400 -0.011 0.000 2.148 83 K HA -0.281 4.055 4.320 0.026 0.000 0.204 83 K C 2.156 178.750 176.600 -0.010 0.000 1.050 83 K CA 2.959 59.249 56.287 0.005 0.000 0.942 83 K CB -0.113 32.389 32.500 0.003 0.000 0.724 83 K HN -0.445 7.792 8.250 -0.022 0.000 0.446 84 F N 0.820 120.603 119.950 -0.277 0.000 2.293 84 F HA -0.310 4.060 4.527 -0.262 0.000 0.300 84 F C 1.399 177.058 175.800 -0.235 0.000 1.086 84 F CA 2.922 60.714 58.000 -0.346 0.000 1.375 84 F CB -0.034 38.655 39.000 -0.518 0.000 1.045 84 F HN -0.396 7.766 8.300 -0.057 0.104 0.516 85 Y N -2.302 117.986 120.300 -0.020 0.000 2.286 85 Y HA -0.408 4.153 4.550 0.018 0.000 0.293 85 Y C 2.253 178.264 175.900 0.184 0.000 1.124 85 Y CA 2.037 60.182 58.100 0.075 0.000 1.178 85 Y CB -1.084 37.430 38.460 0.089 0.000 1.010 85 Y HN 0.350 8.301 8.280 -0.309 0.143 0.536 86 T N 1.564 116.243 114.554 0.208 0.000 2.867 86 T HA -0.359 4.092 4.350 0.168 0.000 0.268 86 T C 1.940 176.680 174.700 0.068 0.000 1.057 86 T CA 4.360 66.541 62.100 0.134 0.000 1.136 86 T CB -0.547 68.365 68.868 0.073 0.000 0.874 86 T HN -0.296 7.961 8.240 0.158 0.078 0.466 87 E N 2.378 122.557 120.200 -0.035 0.000 2.107 87 E HA -0.220 4.104 4.350 -0.044 0.000 0.191 87 E C 1.798 178.298 176.600 -0.167 0.000 0.982 87 E CA 2.322 58.660 56.400 -0.102 0.000 0.809 87 E CB -0.763 28.848 29.700 -0.148 0.000 0.756 87 E HN -0.054 8.255 8.360 -0.061 0.014 0.459 88 L N -0.769 120.296 121.223 -0.264 0.000 2.093 88 L HA -0.367 3.753 4.340 -0.366 0.000 0.208 88 L C 2.491 179.285 176.870 -0.126 0.000 1.085 88 L CA 3.272 57.967 54.840 -0.241 0.000 0.755 88 L CB -0.058 41.956 42.059 -0.075 0.000 0.904 88 L HN -0.200 7.772 8.230 -0.301 0.077 0.435 89 Y N -1.546 118.684 120.300 -0.117 0.000 2.457 89 Y HA -0.417 3.953 4.550 -0.301 0.000 0.292 89 Y C 2.050 177.888 175.900 -0.103 0.000 1.125 89 Y CA 3.916 61.907 58.100 -0.181 0.000 1.254 89 Y CB -0.034 38.343 38.460 -0.137 0.000 1.012 89 Y HN 0.128 8.560 8.280 0.253 0.000 0.555 90 Q N -0.304 119.532 119.800 0.060 0.000 2.049 90 Q HA -0.355 4.024 4.340 0.064 0.000 0.198 90 Q C 2.184 178.188 176.000 0.006 0.000 0.971 90 Q CA 2.983 58.809 55.803 0.038 0.000 0.833 90 Q CB -0.695 28.057 28.738 0.024 0.000 0.896 90 Q HN -0.147 8.018 8.270 0.056 0.138 0.434 91 Q N -1.427 118.363 119.800 -0.017 0.000 2.224 91 Q HA -0.196 4.169 4.340 0.042 0.000 0.203 91 Q C 2.835 178.816 176.000 -0.033 0.000 0.970 91 Q CA 2.182 57.992 55.803 0.011 0.000 0.865 91 Q CB -0.208 28.569 28.738 0.065 0.000 0.922 91 Q HN -0.123 8.124 8.270 -0.038 0.000 0.445 92 L N -0.921 120.207 121.223 -0.160 0.000 2.156 92 L HA -0.328 3.844 4.340 -0.279 0.000 0.208 92 L C 2.093 178.923 176.870 -0.068 0.000 1.095 92 L CA 2.977 57.648 54.840 -0.282 0.000 0.770 92 L CB -0.408 41.243 42.059 -0.679 0.000 0.914 92 L HN 0.077 8.084 8.230 -0.184 0.113 0.439 93 N N -0.252 118.413 118.700 -0.058 0.000 2.171 93 N HA -0.250 4.498 4.740 0.014 0.000 0.184 93 N C 1.725 177.259 175.510 0.040 0.000 1.021 93 N CA 3.083 56.141 53.050 0.014 0.000 0.854 93 N CB -0.035 38.481 38.487 0.049 0.000 0.994 93 N HN 0.010 8.150 8.380 -0.073 0.197 0.426 94 D N 0.705 121.131 120.400 0.043 0.000 2.097 94 D HA -0.229 4.438 4.640 0.045 0.000 0.197 94 D C 2.491 178.828 176.300 0.061 0.000 0.984 94 D CA 3.383 57.413 54.000 0.050 0.000 0.826 94 D CB -0.235 40.597 40.800 0.055 0.000 0.973 94 D HN -0.265 8.125 8.370 0.034 0.000 0.460 95 L N -1.878 119.401 121.223 0.093 0.000 2.131 95 L HA -0.375 4.021 4.340 0.095 0.000 0.210 95 L C 2.151 179.077 176.870 0.093 0.000 1.092 95 L CA 3.036 57.954 54.840 0.130 0.000 0.759 95 L CB -0.218 41.969 42.059 0.213 0.000 0.903 95 L HN 0.085 8.258 8.230 0.085 0.108 0.435 96 E N -1.083 119.173 120.200 0.093 0.000 2.112 96 E HA -0.369 3.827 4.350 -0.257 0.000 0.190 96 E C 1.665 178.234 176.600 -0.051 0.000 0.979 96 E CA 2.572 58.923 56.400 -0.082 0.000 0.814 96 E CB 0.101 29.767 29.700 -0.057 0.000 0.762 96 E HN -0.356 7.982 8.360 0.148 0.111 0.460 97 A N -0.149 122.668 122.820 -0.005 0.000 1.903 97 A HA -0.438 3.877 4.320 -0.008 0.000 0.219 97 A C 1.573 179.151 177.584 -0.011 0.000 1.191 97 A CA 3.618 55.653 52.037 -0.003 0.000 0.638 97 A CB -0.946 18.062 19.000 0.014 0.000 0.823 97 A HN 0.052 8.135 8.150 0.018 0.078 0.451 98 c N -3.157 115.441 118.600 -0.005 0.000 2.429 98 c HA -0.216 4.352 4.570 -0.003 0.000 0.277 98 c C 1.900 175.976 174.090 -0.024 0.000 1.262 98 c CA 3.794 60.120 56.329 -0.006 0.000 1.733 98 c CB -1.482 41.033 42.510 0.008 0.000 2.010 98 c HN -0.640 7.593 8.230 0.006 0.000 0.483 99 V N -1.478 118.407 119.914 -0.049 0.000 2.515 99 V HA -0.278 3.810 4.120 -0.054 0.000 0.250 99 V C 1.415 177.471 176.094 -0.064 0.000 1.058 99 V CA 2.622 64.878 62.300 -0.073 0.000 1.064 99 V CB -0.520 31.215 31.823 -0.147 0.000 0.675 99 V HN -0.851 7.230 8.190 -0.053 0.078 0.461 100 I N -3.173 117.363 120.570 -0.056 0.000 2.099 100 I HA -0.421 3.719 4.170 -0.049 0.000 0.239 100 I C 1.003 177.103 176.117 -0.029 0.000 1.066 100 I CA 1.663 62.938 61.300 -0.042 0.000 1.324 100 I CB -0.719 37.263 38.000 -0.029 0.000 1.037 100 I HN -0.024 7.934 8.210 -0.056 0.219 0.401 101 Q N -2.459 117.328 119.800 -0.022 0.000 2.500 101 Q HA 0.060 4.391 4.340 -0.015 0.000 0.215 101 Q C 1.581 177.571 176.000 -0.017 0.000 1.062 101 Q CA -0.247 55.547 55.803 -0.016 0.000 0.996 101 Q CB 0.507 29.239 28.738 -0.011 0.000 1.239 101 Q HN -0.785 7.472 8.270 -0.020 0.000 0.578 102 G N -1.475 107.317 108.800 -0.014 0.000 2.462 102 G HA2 -0.255 3.696 3.960 -0.016 0.000 0.220 102 G HA3 -0.255 3.698 3.960 -0.013 0.000 0.220 102 G C -0.587 174.305 174.900 -0.014 0.000 1.121 102 G CA 1.281 46.372 45.100 -0.014 0.000 0.758 102 G HN 0.440 8.723 8.290 -0.012 0.000 0.559 103 V N -4.476 115.431 119.914 -0.012 0.000 3.484 103 V HA -0.278 3.836 4.120 -0.010 0.000 0.304 103 V C 1.355 177.443 176.094 -0.010 0.000 1.116 103 V CA 0.029 62.324 62.300 -0.010 0.000 1.187 103 V CB -0.235 31.585 31.823 -0.006 0.000 1.062 103 V HN -0.742 7.410 8.190 -0.011 0.031 0.489 104 G N 0.496 109.293 108.800 -0.005 0.000 3.909 104 G HA2 -0.332 3.817 3.960 0.010 0.000 0.218 104 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.218 104 G C -0.710 174.189 174.900 -0.002 0.000 1.404 104 G CA 1.016 46.116 45.100 -0.000 0.000 0.905 104 G HN 0.400 8.688 8.290 -0.004 0.000 0.589 105 V N 1.211 121.119 119.914 -0.010 0.000 2.350 105 V HA 0.406 4.523 4.120 -0.005 0.000 0.276 105 V C -1.000 175.087 176.094 -0.013 0.000 1.028 105 V CA -1.047 61.247 62.300 -0.010 0.000 0.860 105 V CB -0.789 31.026 31.823 -0.013 0.000 0.990 105 V HN -0.593 7.522 8.190 -0.014 0.067 0.453 106 T N 6.079 120.624 114.554 -0.015 0.000 2.598 106 T HA 0.256 4.596 4.350 -0.017 0.000 0.254 106 T C 0.760 175.447 174.700 -0.020 0.000 0.889 106 T CA -2.420 59.669 62.100 -0.019 0.000 1.091 106 T CB 1.694 70.548 68.868 -0.023 0.000 1.437 106 T HN -0.315 7.916 8.240 -0.015 0.000 0.542 107 E N -2.207 117.980 120.200 -0.023 0.000 2.219 107 E HA -0.229 4.110 4.350 -0.018 0.000 0.198 107 E C 0.180 176.765 176.600 -0.025 0.000 0.998 107 E CA 2.003 58.389 56.400 -0.022 0.000 0.818 107 E CB -0.345 29.341 29.700 -0.024 0.000 0.741 107 E HN 0.273 8.619 8.360 -0.023 0.000 0.477 108 T N 2.909 117.443 114.554 -0.033 0.000 2.777 108 T HA -0.244 4.078 4.350 -0.048 0.000 0.273 108 T C -1.819 172.867 174.700 -0.022 0.000 1.016 108 T CA 1.436 63.513 62.100 -0.038 0.000 1.156 108 T CB -0.228 68.611 68.868 -0.048 0.000 1.019 108 T HN -0.656 7.530 8.240 -0.035 0.033 0.503 109 P HA 0.102 4.517 4.420 -0.009 0.000 0.274 109 P C 0.642 177.943 177.300 0.000 0.000 1.260 109 P CA -0.882 62.212 63.100 -0.010 0.000 0.793 109 P CB 0.941 32.635 31.700 -0.011 0.000 1.048 110 L N -1.089 120.137 121.223 0.005 0.000 2.556 110 L HA -0.369 3.979 4.340 0.013 0.000 0.230 110 L C 2.085 178.968 176.870 0.022 0.000 1.163 110 L CA 2.586 57.433 54.840 0.012 0.000 0.819 110 L CB -0.784 41.281 42.059 0.010 0.000 0.939 110 L HN 0.163 8.394 8.230 0.002 0.000 0.452 111 M N -1.890 117.723 119.600 0.021 0.000 2.255 111 M HA -0.354 4.310 4.480 0.033 -0.163 0.259 111 M C 1.934 178.281 176.300 0.079 0.000 1.071 111 M CA 2.797 58.120 55.300 0.038 0.000 1.074 111 M CB -0.764 31.850 32.600 0.024 0.000 1.384 111 M HN -0.196 8.014 8.290 0.011 0.086 0.415 112 K N -1.716 118.735 120.400 0.085 0.000 2.211 112 K HA -0.291 4.222 4.320 0.322 0.000 0.204 112 K C 2.185 178.830 176.600 0.075 0.000 1.047 112 K CA 2.569 58.949 56.287 0.155 0.000 0.935 112 K CB -0.987 31.582 32.500 0.116 0.000 0.728 112 K HN -0.282 7.970 8.250 0.050 0.029 0.452 113 E N 0.014 120.238 120.200 0.039 0.000 2.204 113 E HA -0.272 4.086 4.350 0.014 0.000 0.195 113 E C 1.393 177.990 176.600 -0.005 0.000 0.990 113 E CA 2.739 59.149 56.400 0.016 0.000 0.821 113 E CB -0.194 29.517 29.700 0.019 0.000 0.750 113 E HN 0.412 8.638 8.360 0.041 0.159 0.477 114 D N -0.829 119.571 120.400 -0.001 0.000 2.190 114 D HA -0.264 4.370 4.640 -0.009 0.000 0.200 114 D C 2.511 178.751 176.300 -0.101 0.000 0.992 114 D CA 3.538 57.524 54.000 -0.023 0.000 0.854 114 D CB -0.528 40.273 40.800 0.002 0.000 0.936 114 D HN -0.055 8.189 8.370 0.025 0.142 0.462 115 S N -0.791 114.777 115.700 -0.221 0.000 2.368 115 S HA -0.250 3.910 4.470 -0.515 0.000 0.224 115 S C 1.781 176.290 174.600 -0.151 0.000 1.029 115 S CA 4.294 62.210 58.200 -0.472 0.000 0.988 115 S CB 0.137 62.704 63.200 -1.055 0.000 0.838 115 S HN -0.566 7.631 8.310 -0.160 0.016 0.462 116 I N 2.023 122.557 120.570 -0.060 0.000 2.406 116 I HA -0.314 3.920 4.170 0.107 0.000 0.249 116 I C 1.839 177.991 176.117 0.059 0.000 1.122 116 I CA 3.193 64.520 61.300 0.045 0.000 1.431 116 I CB -0.251 37.775 38.000 0.043 0.000 1.087 116 I HN -0.922 7.151 8.210 -0.081 0.088 0.424 117 L N -0.484 120.756 121.223 0.029 0.000 2.131 117 L HA -0.379 3.993 4.340 0.053 0.000 0.210 117 L C 1.424 178.328 176.870 0.056 0.000 1.092 117 L CA 2.746 57.611 54.840 0.041 0.000 0.759 117 L CB -0.175 41.898 42.059 0.024 0.000 0.903 117 L HN 0.816 8.924 8.230 0.003 0.125 0.435 118 A N -0.580 122.260 122.820 0.033 0.000 1.872 118 A HA -0.250 4.092 4.320 0.037 0.000 0.214 118 A C 1.897 179.548 177.584 0.112 0.000 1.187 118 A CA 3.321 55.376 52.037 0.030 0.000 0.614 118 A CB -0.806 18.161 19.000 -0.054 0.000 0.826 118 A HN 0.005 7.947 8.150 0.000 0.208 0.442 119 V N -0.923 119.093 119.914 0.169 0.000 2.490 119 V HA -0.472 3.878 4.120 0.384 0.000 0.250 119 V C 1.917 178.269 176.094 0.430 0.000 1.061 119 V CA 3.942 66.452 62.300 0.350 0.000 1.064 119 V CB -0.564 31.474 31.823 0.359 0.000 0.670 119 V HN -0.368 7.909 8.190 0.145 0.000 0.461 120 R N -0.560 120.084 120.500 0.241 0.000 2.090 120 R HA -0.227 4.240 4.340 0.212 0.000 0.228 120 R C 1.958 178.386 176.300 0.214 0.000 1.110 120 R CA 2.964 59.185 56.100 0.202 0.000 0.973 120 R CB -0.985 29.382 30.300 0.112 0.000 0.869 120 R HN 0.278 8.545 8.270 0.173 0.107 0.440 121 K N -0.079 120.430 120.400 0.181 0.000 2.155 121 K HA -0.284 4.097 4.320 0.102 0.000 0.203 121 K C 2.299 178.998 176.600 0.165 0.000 1.052 121 K CA 2.982 59.352 56.287 0.138 0.000 0.948 121 K CB -0.225 32.337 32.500 0.105 0.000 0.728 121 K HN -0.544 7.722 8.250 0.168 0.085 0.448 122 Y N 2.031 122.404 120.300 0.121 0.000 2.114 122 Y HA -0.390 4.186 4.550 0.044 0.000 0.284 122 Y C 1.549 177.443 175.900 -0.009 0.000 1.143 122 Y CA 3.571 61.720 58.100 0.081 0.000 1.135 122 Y CB 0.107 38.650 38.460 0.139 0.000 0.980 122 Y HN -0.128 8.277 8.280 0.381 0.103 0.499 123 F N -2.776 117.167 119.950 -0.012 0.000 2.293 123 F HA -0.359 3.977 4.527 -0.318 0.000 0.300 123 F C 2.118 177.807 175.800 -0.185 0.000 1.086 123 F CA 3.941 61.862 58.000 -0.131 0.000 1.375 123 F CB -0.446 38.604 39.000 0.084 0.000 1.045 123 F HN 0.107 8.848 8.300 0.735 0.000 0.516 124 Q N 0.090 119.923 119.800 0.055 0.000 2.084 124 Q HA -0.342 4.008 4.340 0.017 0.000 0.202 124 Q C 2.076 177.993 176.000 -0.138 0.000 0.978 124 Q CA 3.153 58.950 55.803 -0.010 0.000 0.844 124 Q CB -0.527 28.227 28.738 0.027 0.000 0.898 124 Q HN -0.136 8.090 8.270 0.135 0.124 0.426 125 R N -0.130 120.238 120.500 -0.220 0.000 2.092 125 R HA -0.194 4.057 4.340 -0.148 0.000 0.231 125 R C 2.476 178.409 176.300 -0.611 0.000 1.119 125 R CA 2.235 58.167 56.100 -0.280 0.000 0.970 125 R CB -0.824 29.369 30.300 -0.178 0.000 0.864 125 R HN -0.497 7.662 8.270 -0.185 0.000 0.440 126 I N -1.248 118.706 120.570 -1.027 0.000 2.286 126 I HA -0.490 2.315 4.170 -2.274 0.000 0.248 126 I C 1.534 177.274 176.117 -0.627 0.000 1.115 126 I CA 4.133 64.633 61.300 -1.333 0.000 1.392 126 I CB -0.516 36.772 38.000 -1.187 0.000 1.065 126 I HN -0.188 7.393 8.210 -0.913 0.082 0.418 127 T N 1.866 116.202 114.554 -0.364 0.000 2.777 127 T HA -0.330 3.884 4.350 -0.227 0.000 0.266 127 T C 1.645 176.199 174.700 -0.242 0.000 1.040 127 T CA 4.488 66.456 62.100 -0.220 0.000 1.141 127 T CB -0.545 68.279 68.868 -0.073 0.000 0.868 127 T HN -0.077 7.875 8.240 -0.323 0.095 0.444 128 L N 2.128 123.228 121.223 -0.204 0.000 2.017 128 L HA -0.434 3.809 4.340 -0.161 0.000 0.208 128 L C 1.297 178.050 176.870 -0.195 0.000 1.073 128 L CA 3.480 58.220 54.840 -0.166 0.000 0.745 128 L CB -0.166 41.829 42.059 -0.107 0.000 0.894 128 L HN -0.331 7.694 8.230 -0.210 0.079 0.432 129 Y N -1.126 119.006 120.300 -0.281 0.000 2.207 129 Y HA -0.477 3.976 4.550 -0.162 0.000 0.287 129 Y C 1.826 177.512 175.900 -0.358 0.000 1.156 129 Y CA 4.436 62.410 58.100 -0.209 0.000 1.182 129 Y CB 0.070 38.553 38.460 0.037 0.000 0.979 129 Y HN -0.093 8.125 8.280 -0.104 0.000 0.521 130 L N -1.752 119.232 121.223 -0.399 0.000 2.056 130 L HA -0.441 3.448 4.340 -0.752 0.000 0.207 130 L C 2.294 178.655 176.870 -0.848 0.000 1.078 130 L CA 3.235 57.606 54.840 -0.783 0.000 0.749 130 L CB -0.568 40.885 42.059 -1.011 0.000 0.901 130 L HN -0.117 7.785 8.230 -0.361 0.111 0.433 131 K N -1.345 118.701 120.400 -0.590 0.000 2.211 131 K HA -0.306 3.735 4.320 -0.465 0.000 0.203 131 K C 2.406 178.809 176.600 -0.328 0.000 1.050 131 K CA 2.722 58.761 56.287 -0.414 0.000 0.945 131 K CB -0.705 31.654 32.500 -0.234 0.000 0.732 131 K HN -0.164 7.729 8.250 -0.467 0.077 0.451 132 E N -0.460 119.519 120.200 -0.368 0.000 2.046 132 E HA -0.178 4.015 4.350 -0.261 0.000 0.190 132 E C 2.268 178.658 176.600 -0.351 0.000 0.982 132 E CA 2.617 58.807 56.400 -0.350 0.000 0.800 132 E CB 0.119 29.545 29.700 -0.456 0.000 0.756 132 E HN -0.107 7.883 8.360 -0.404 0.127 0.449 133 K N -3.055 117.085 120.400 -0.432 0.000 2.487 133 K HA -0.068 4.098 4.320 -0.258 0.000 0.192 133 K C 0.042 176.512 176.600 -0.217 0.000 1.027 133 K CA -0.843 55.258 56.287 -0.310 0.000 1.054 133 K CB -0.186 32.136 32.500 -0.298 0.000 0.824 133 K HN -0.279 7.651 8.250 -0.532 0.000 0.510 134 K N -5.478 114.767 120.400 -0.257 0.000 3.150 134 K HA -0.364 3.868 4.320 -0.146 0.000 0.267 134 K C -0.677 175.931 176.600 0.014 0.000 1.028 134 K CA 0.734 56.948 56.287 -0.122 0.000 0.753 134 K CB -2.892 29.591 32.500 -0.028 0.000 1.288 134 K HN -0.502 7.419 8.250 -0.330 0.131 0.473 135 Y N -5.741 114.499 120.300 -0.100 0.000 3.234 135 Y HA -0.452 3.911 4.550 -0.312 0.000 0.207 135 Y C -0.365 175.577 175.900 0.069 0.000 1.316 135 Y CA 0.670 58.756 58.100 -0.023 0.000 1.309 135 Y CB -2.330 36.260 38.460 0.217 0.000 1.408 135 Y HN 0.507 8.246 8.280 -0.705 0.118 0.544 136 S N 0.119 115.841 115.700 0.036 0.000 2.585 136 S HA 0.130 4.650 4.470 0.083 0.000 0.273 136 S C -0.111 174.583 174.600 0.157 0.000 1.339 136 S CA -1.792 56.452 58.200 0.073 0.000 1.028 136 S CB 1.541 64.743 63.200 0.004 0.000 0.906 136 S HN -0.261 7.978 8.310 -0.118 0.000 0.528 137 P HA -0.030 4.419 4.420 0.049 0.000 0.218 137 P C 0.682 178.058 177.300 0.127 0.000 1.149 137 P CA 2.041 65.186 63.100 0.076 0.000 0.817 137 P CB -0.034 31.669 31.700 0.005 0.000 0.785 138 c N -2.263 116.405 118.600 0.112 0.000 2.486 138 c HA -0.015 4.635 4.570 0.132 0.000 0.279 138 c C 2.092 176.282 174.090 0.166 0.000 1.302 138 c CA 3.454 59.859 56.329 0.126 0.000 1.720 138 c CB -1.979 40.587 42.510 0.092 0.000 2.030 138 c HN -0.547 7.715 8.230 0.085 0.020 0.490 139 A N 1.162 124.075 122.820 0.155 0.000 1.933 139 A HA -0.287 4.235 4.320 0.337 0.000 0.218 139 A C 1.707 179.378 177.584 0.146 0.000 1.175 139 A CA 3.061 55.216 52.037 0.198 0.000 0.628 139 A CB -1.129 17.918 19.000 0.078 0.000 0.814 139 A HN 0.241 8.385 8.150 0.109 0.070 0.444 140 W N -2.358 119.034 121.300 0.154 0.000 2.402 140 W HA -0.366 4.455 4.660 0.269 0.000 0.286 140 W C 2.105 178.887 176.519 0.440 0.000 1.221 140 W CA 3.136 60.624 57.345 0.239 0.000 1.257 140 W CB 0.173 29.589 29.460 -0.074 0.000 1.120 140 W HN 0.377 8.598 8.180 0.251 0.111 0.551 141 E N -0.569 119.959 120.200 0.546 0.000 2.047 141 E HA -0.338 4.389 4.350 0.629 0.000 0.191 141 E C 2.325 179.080 176.600 0.258 0.000 0.987 141 E CA 2.786 59.455 56.400 0.447 0.000 0.799 141 E CB -0.657 29.210 29.700 0.278 0.000 0.752 141 E HN -0.610 7.873 8.360 0.398 0.116 0.449 142 V N -0.106 119.902 119.914 0.158 0.000 2.343 142 V HA -0.412 3.691 4.120 -0.029 0.000 0.247 142 V C 2.058 178.198 176.094 0.076 0.000 1.051 142 V CA 4.628 66.935 62.300 0.011 0.000 1.036 142 V CB -0.283 31.458 31.823 -0.137 0.000 0.654 142 V HN -0.011 8.283 8.190 0.173 0.000 0.451 143 V N -0.706 119.332 119.914 0.206 0.000 2.626 143 V HA -0.394 3.959 4.120 0.388 0.000 0.252 143 V C 1.635 177.907 176.094 0.296 0.000 1.067 143 V CA 3.789 66.258 62.300 0.282 0.000 1.081 143 V CB -0.588 31.324 31.823 0.149 0.000 0.686 143 V HN 0.131 8.376 8.190 0.221 0.077 0.468 144 R N 1.013 121.697 120.500 0.308 0.000 2.062 144 R HA -0.452 3.973 4.340 0.142 0.000 0.231 144 R C 1.640 177.986 176.300 0.076 0.000 1.136 144 R CA 3.463 59.645 56.100 0.137 0.000 0.948 144 R CB -0.469 29.829 30.300 -0.004 0.000 0.845 144 R HN 0.173 8.427 8.270 0.375 0.241 0.430 145 A N -1.946 120.915 122.820 0.068 0.000 1.969 145 A HA -0.236 4.087 4.320 0.005 0.000 0.218 145 A C 2.017 179.632 177.584 0.053 0.000 1.169 145 A CA 3.059 55.111 52.037 0.025 0.000 0.635 145 A CB -0.695 18.298 19.000 -0.012 0.000 0.810 145 A HN -0.036 8.169 8.150 0.092 0.000 0.445 146 E N -1.531 118.736 120.200 0.112 0.000 2.106 146 E HA -0.258 4.193 4.350 0.168 0.000 0.192 146 E C 2.475 179.216 176.600 0.235 0.000 0.984 146 E CA 2.919 59.446 56.400 0.212 0.000 0.806 146 E CB -0.276 29.647 29.700 0.371 0.000 0.750 146 E HN -0.275 8.063 8.360 0.120 0.094 0.458 147 I N 0.602 121.299 120.570 0.211 0.000 2.353 147 I HA -0.149 4.181 4.170 0.267 0.000 0.248 147 I C 2.639 178.843 176.117 0.144 0.000 1.119 147 I CA 2.141 63.581 61.300 0.233 0.000 1.417 147 I CB -0.570 37.644 38.000 0.356 0.000 1.078 147 I HN 0.290 8.437 8.210 0.209 0.189 0.421 148 M N 1.451 121.094 119.600 0.071 0.000 2.099 148 M HA -0.571 3.948 4.480 0.065 0.000 0.262 148 M C 1.881 178.179 176.300 -0.003 0.000 1.067 148 M CA 4.763 60.084 55.300 0.036 0.000 1.124 148 M CB -0.041 32.554 32.600 -0.008 0.000 1.353 148 M HN 0.175 8.432 8.290 0.069 0.074 0.410 149 R N -1.301 119.170 120.500 -0.049 0.000 2.075 149 R HA -0.241 4.016 4.340 -0.139 0.000 0.232 149 R C 2.533 178.597 176.300 -0.392 0.000 1.126 149 R CA 3.623 59.632 56.100 -0.151 0.000 0.963 149 R CB 0.252 30.492 30.300 -0.099 0.000 0.858 149 R HN 0.144 8.409 8.270 -0.008 0.000 0.435 150 S N -0.151 115.289 115.700 -0.434 0.000 2.368 150 S HA -0.275 2.794 4.470 -2.335 0.000 0.225 150 S C 1.941 176.004 174.600 -0.896 0.000 1.030 150 S CA 3.868 61.393 58.200 -1.124 0.000 0.999 150 S CB -0.239 62.715 63.200 -0.410 0.000 0.844 150 S HN -0.024 8.191 8.310 -0.159 0.000 0.459 151 F N 3.800 123.509 119.950 -0.401 0.000 2.206 151 F HA 0.062 4.448 4.527 -0.235 0.000 0.298 151 F C 1.376 177.003 175.800 -0.289 0.000 1.090 151 F CA 1.876 59.725 58.000 -0.251 0.000 1.323 151 F CB 0.606 39.563 39.000 -0.071 0.000 1.028 151 F HN 0.035 8.243 8.300 0.024 0.106 0.492 152 S N 0.444 115.987 115.700 -0.262 0.000 2.402 152 S HA -0.179 4.116 4.470 -0.293 0.000 0.229 152 S C 1.884 176.263 174.600 -0.369 0.000 1.021 152 S CA 3.091 61.123 58.200 -0.280 0.000 0.974 152 S CB 0.177 63.292 63.200 -0.142 0.000 0.800 152 S HN 0.086 8.312 8.310 -0.141 0.000 0.484 153 L N 1.049 121.950 121.223 -0.538 0.000 2.109 153 L HA -0.299 3.884 4.340 -0.262 0.000 0.207 153 L C 1.530 178.124 176.870 -0.460 0.000 1.086 153 L CA 2.803 57.346 54.840 -0.495 0.000 0.760 153 L CB -0.244 41.338 42.059 -0.795 0.000 0.910 153 L HN -0.091 7.631 8.230 -0.658 0.113 0.437 154 S N -2.528 112.722 115.700 -0.751 0.000 2.414 154 S HA -0.145 3.759 4.470 -0.944 0.000 0.227 154 S C 1.754 176.148 174.600 -0.343 0.000 1.022 154 S CA 2.938 60.696 58.200 -0.736 0.000 0.958 154 S CB 0.604 63.315 63.200 -0.816 0.000 0.797 154 S HN -0.285 7.392 8.310 -0.914 0.084 0.493 155 T N -0.049 114.208 114.554 -0.496 0.000 3.100 155 T HA -0.050 4.141 4.350 -0.265 0.000 0.253 155 T C 1.277 175.866 174.700 -0.185 0.000 1.118 155 T CA 1.355 63.230 62.100 -0.375 0.000 1.058 155 T CB -0.582 67.929 68.868 -0.594 0.000 0.953 155 T HN 0.122 7.892 8.240 -0.648 0.082 0.515 156 N N 1.743 120.351 118.700 -0.153 0.000 2.364 156 N HA -0.242 4.620 4.740 -0.071 -0.164 0.183 156 N C 0.241 175.751 175.510 0.000 0.000 1.022 156 N CA 2.035 55.045 53.050 -0.066 0.000 0.883 156 N CB -0.093 38.364 38.487 -0.050 0.000 0.965 156 N HN -0.351 7.728 8.380 -0.212 0.174 0.438 157 L N -3.450 117.798 121.223 0.041 0.000 2.478 157 L HA -0.038 4.353 4.340 0.085 0.000 0.223 157 L C 0.662 177.563 176.870 0.052 0.000 1.140 157 L CA 0.860 55.752 54.840 0.087 0.000 0.842 157 L CB -1.317 40.846 42.059 0.174 0.000 0.953 157 L HN -0.480 7.728 8.230 0.035 0.043 0.452 158 Q N -1.759 118.050 119.800 0.016 0.000 2.453 158 Q HA 0.093 4.449 4.340 0.027 0.000 0.192 158 Q C 1.443 177.445 176.000 0.003 0.000 0.965 158 Q CA 1.047 56.857 55.803 0.012 0.000 0.836 158 Q CB 1.252 29.990 28.738 0.001 0.000 1.069 158 Q HN -0.067 8.010 8.270 -0.012 0.186 0.594 159 E N -2.868 117.325 120.200 -0.012 0.000 2.715 159 E HA 0.288 4.639 4.350 0.002 0.000 0.224 159 E C -0.931 175.660 176.600 -0.015 0.000 0.962 159 E CA -0.519 55.879 56.400 -0.004 0.000 1.145 159 E CB 1.315 31.020 29.700 0.010 0.000 1.083 159 E HN 0.012 8.355 8.360 -0.029 0.000 0.506 160 S N 3.145 118.820 115.700 -0.043 0.000 4.051 160 S HA -0.112 4.337 4.470 -0.035 0.000 0.215 160 S C -1.242 173.336 174.600 -0.036 0.000 1.289 160 S CA 0.695 58.862 58.200 -0.054 0.000 0.907 160 S CB -1.055 62.074 63.200 -0.118 0.000 1.603 160 S HN -0.462 7.813 8.310 -0.057 0.000 0.453 161 L N 3.206 124.419 121.223 -0.017 0.000 2.441 161 L HA 0.279 4.610 4.340 -0.014 0.000 0.270 161 L C -0.674 176.194 176.870 -0.003 0.000 0.973 161 L CA -0.481 54.353 54.840 -0.010 0.000 0.842 161 L CB 2.336 44.392 42.059 -0.004 0.000 1.239 161 L HN 0.040 8.213 8.230 -0.010 0.050 0.406 162 R N 2.444 122.942 120.500 -0.003 0.000 2.307 162 R HA -0.064 4.277 4.340 0.003 0.000 0.199 162 R C -0.162 176.139 176.300 0.003 0.000 1.000 162 R CA 0.486 56.586 56.100 0.001 0.000 1.023 162 R CB -0.098 30.202 30.300 0.001 0.000 0.908 162 R HN 0.278 8.544 8.270 -0.007 0.000 0.473 163 S N 1.392 117.094 115.700 0.002 0.000 3.024 163 S HA -0.006 4.466 4.470 0.004 0.000 0.316 163 S C -0.457 174.146 174.600 0.005 0.000 1.197 163 S CA 0.660 58.862 58.200 0.004 0.000 1.097 163 S CB -0.700 62.502 63.200 0.004 0.000 1.471 163 S HN -0.301 7.947 8.310 0.001 0.062 0.543 164 K N 5.435 125.838 120.400 0.006 0.000 3.072 164 K HA 0.051 4.375 4.320 0.006 0.000 0.216 164 K C -2.252 174.352 176.600 0.007 0.000 1.253 164 K CA 0.494 56.785 56.287 0.007 0.000 0.891 164 K CB 0.928 33.433 32.500 0.008 0.000 1.224 164 K HN -0.034 8.220 8.250 0.005 0.000 0.570 165 E N 0.000 120.203 120.200 0.006 0.000 2.725 165 E HA 0.000 4.354 4.350 0.006 0.000 0.291 165 E CA 0.000 56.403 56.400 0.006 0.000 0.976 165 E CB 0.000 29.703 29.700 0.005 0.000 0.812 165 E HN 0.000 8.363 8.360 0.005 0.000 0.440