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 1jok_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATSTKKLHKE PATLIKAIDG DTVKLMYKGQ PMTFRLLLVD TPETKHPKKG DATA SEQUENCE VEKYGPEASA FTKKMVENAK KIEVEFDKGQ RTDKYGRGLA YIYADGKMVN DATA SEQUENCE EALVRQGLAK VAYVYKPNNT HEQLLRKSEA QAKKEKLNIW SEDNADSGQ 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 A HA 0.000 4.359 4.320 0.065 0.000 0.244 1 A C 0.000 177.633 177.584 0.082 0.000 1.274 1 A CA 0.000 52.085 52.037 0.080 0.000 0.836 1 A CB 0.000 19.082 19.000 0.137 0.000 0.831 2 T N 0.066 114.652 114.554 0.054 0.000 2.915 2 T HA -0.051 4.327 4.350 0.046 0.000 0.269 2 T C 0.507 175.233 174.700 0.043 0.000 1.071 2 T CA 1.877 64.003 62.100 0.044 0.000 1.132 2 T CB 0.130 69.015 68.868 0.029 0.000 0.878 2 T HN 0.359 8.625 8.240 0.043 0.000 0.479 3 S N -0.811 114.917 115.700 0.047 0.000 2.667 3 S HA 0.264 4.751 4.470 0.029 0.000 0.292 3 S C -1.372 173.257 174.600 0.049 0.000 1.126 3 S CA -0.966 57.256 58.200 0.037 0.000 0.881 3 S CB 1.547 64.763 63.200 0.027 0.000 1.132 3 S HN -0.639 7.672 8.310 0.051 0.030 0.492 4 T N 0.182 114.755 114.554 0.031 0.000 2.837 4 T HA 0.284 4.674 4.350 0.067 0.000 0.285 4 T C -0.609 174.114 174.700 0.039 0.000 0.984 4 T CA -0.603 61.518 62.100 0.035 0.000 1.049 4 T CB 1.199 70.065 68.868 -0.004 0.000 0.947 4 T HN 0.059 8.310 8.240 0.018 0.000 0.472 5 K N 6.056 126.489 120.400 0.055 0.000 2.644 5 K HA 0.049 4.389 4.320 0.032 0.000 0.231 5 K C 0.402 177.030 176.600 0.047 0.000 1.493 5 K CA 1.059 57.373 56.287 0.044 0.000 0.836 5 K CB 0.612 33.138 32.500 0.043 0.000 1.853 5 K HN 0.497 8.794 8.250 0.079 0.000 0.390 6 K N -0.786 119.650 120.400 0.061 0.000 3.533 6 K HA 0.107 4.454 4.320 0.046 0.000 0.215 6 K C 0.332 176.990 176.600 0.098 0.000 1.143 6 K CA -0.028 56.295 56.287 0.060 0.000 1.479 6 K CB 0.439 32.965 32.500 0.044 0.000 2.075 6 K HN -0.025 8.267 8.250 0.069 0.000 0.476 7 L N -2.737 118.564 121.223 0.130 0.000 2.751 7 L HA 0.207 4.668 4.340 0.201 0.000 0.241 7 L C -0.246 176.800 176.870 0.292 0.000 1.146 7 L CA -0.654 54.311 54.840 0.207 0.000 0.879 7 L CB 1.349 43.547 42.059 0.231 0.000 1.687 7 L HN -0.182 8.114 8.230 0.109 0.000 0.527 8 H N 1.994 121.195 119.070 0.220 0.000 2.675 8 H HA 0.154 4.807 4.556 0.161 0.000 0.258 8 H C -0.965 174.531 175.328 0.279 0.000 1.271 8 H CA -1.095 55.089 56.048 0.227 0.000 1.462 8 H CB 0.985 30.892 29.762 0.242 0.000 1.467 8 H HN 0.238 8.781 8.280 0.437 0.000 0.501 9 K N 5.878 126.311 120.400 0.055 0.000 2.350 9 K HA 0.095 4.645 4.320 0.073 -0.186 0.279 9 K C -0.161 176.396 176.600 -0.072 0.000 1.027 9 K CA 0.561 56.852 56.287 0.006 0.000 0.969 9 K CB 0.693 33.166 32.500 -0.046 0.000 0.954 9 K HN 0.366 8.660 8.250 0.073 0.000 0.474 10 E N 1.658 121.884 120.200 0.044 0.000 2.446 10 E HA 0.522 4.861 4.350 -0.019 0.000 0.276 10 E C -2.481 174.178 176.600 0.097 0.000 0.969 10 E CA -2.879 53.573 56.400 0.087 0.000 0.800 10 E CB 3.747 33.656 29.700 0.349 0.000 1.341 10 E HN -0.054 8.350 8.360 0.072 0.000 0.460 11 P HA 0.251 4.687 4.420 0.026 0.000 0.278 11 P C -1.973 175.376 177.300 0.081 0.000 1.266 11 P CA -0.507 62.619 63.100 0.044 0.000 0.807 11 P CB 1.067 32.773 31.700 0.010 0.000 1.094 12 A N -3.059 119.783 122.820 0.037 0.000 2.610 12 A HA 0.699 5.274 4.320 0.099 -0.196 0.291 12 A C -2.130 175.461 177.584 0.011 0.000 1.086 12 A CA -0.792 51.265 52.037 0.034 0.000 0.677 12 A CB 3.874 22.830 19.000 -0.074 0.000 1.278 12 A HN -0.056 8.104 8.150 0.016 0.000 0.414 13 T N 1.213 115.782 114.554 0.025 0.000 2.864 13 T HA 0.213 4.568 4.350 0.008 0.000 0.299 13 T C -1.151 173.562 174.700 0.021 0.000 1.011 13 T CA -0.951 61.161 62.100 0.020 0.000 0.975 13 T CB 1.292 70.178 68.868 0.030 0.000 0.962 13 T HN -0.079 8.274 8.240 0.052 -0.082 0.448 14 L N 6.946 128.172 121.223 0.006 0.000 2.525 14 L HA -0.291 4.056 4.340 0.011 0.000 0.278 14 L C -1.417 175.468 176.870 0.025 0.000 1.218 14 L CA 1.421 56.267 54.840 0.010 0.000 0.878 14 L CB 0.535 42.593 42.059 -0.002 0.000 1.127 14 L HN 0.470 8.698 8.230 -0.002 0.000 0.492 15 I N 3.631 124.223 120.570 0.037 0.000 3.623 15 I HA 0.060 4.248 4.170 0.031 0.000 0.253 15 I C -0.878 175.257 176.117 0.030 0.000 1.144 15 I CA 0.834 62.157 61.300 0.038 0.000 1.461 15 I CB 1.762 39.796 38.000 0.056 0.000 1.575 15 I HN 0.424 8.660 8.210 0.043 0.000 0.445 16 K N 0.272 120.693 120.400 0.035 0.000 2.651 16 K HA 0.161 4.490 4.320 0.016 0.000 0.259 16 K C -2.462 174.155 176.600 0.028 0.000 1.017 16 K CA -0.604 55.698 56.287 0.024 0.000 0.897 16 K CB 2.744 35.256 32.500 0.020 0.000 1.262 16 K HN -0.244 8.035 8.250 0.048 0.000 0.460 17 A N 5.608 128.441 122.820 0.021 0.000 2.354 17 A HA 0.012 4.354 4.320 0.037 0.000 0.269 17 A C -0.972 176.622 177.584 0.017 0.000 1.109 17 A CA 0.351 52.404 52.037 0.026 0.000 0.800 17 A CB 0.794 19.809 19.000 0.025 0.000 1.045 17 A HN 0.476 8.635 8.150 0.015 0.000 0.489 18 I N -0.134 120.448 120.570 0.019 0.000 3.366 18 I HA 0.207 4.371 4.170 -0.010 0.000 0.267 18 I C -0.042 176.081 176.117 0.010 0.000 1.149 18 I CA 1.347 62.649 61.300 0.003 0.000 1.436 18 I CB 1.606 39.606 38.000 0.000 0.000 1.379 18 I HN 0.079 8.307 8.210 0.030 0.000 0.460 19 D N -2.811 117.604 120.400 0.026 0.000 2.689 19 D HA 0.403 5.069 4.640 0.043 0.000 0.255 19 D C 1.267 177.600 176.300 0.055 0.000 1.113 19 D CA -1.301 52.722 54.000 0.039 0.000 1.115 19 D CB 2.326 43.146 40.800 0.033 0.000 1.334 19 D HN -0.560 7.826 8.370 0.028 0.000 0.621 20 G N -1.539 107.296 108.800 0.059 0.000 2.394 20 G HA2 -0.193 3.827 3.960 0.099 0.000 0.215 20 G HA3 -0.193 3.798 3.960 0.051 0.000 0.215 20 G C -0.326 174.610 174.900 0.059 0.000 1.165 20 G CA 1.958 47.099 45.100 0.068 0.000 0.784 20 G HN 0.339 8.662 8.290 0.054 0.000 0.535 21 D N -1.430 118.999 120.400 0.047 0.000 2.368 21 D HA 0.209 4.878 4.640 0.048 0.000 0.218 21 D C -1.548 174.779 176.300 0.045 0.000 1.112 21 D CA 0.292 54.320 54.000 0.048 0.000 0.834 21 D CB 0.473 41.307 40.800 0.055 0.000 0.953 21 D HN -0.013 8.383 8.370 0.044 0.000 0.505 22 T N 0.795 115.376 114.554 0.044 0.000 2.906 22 T HA 0.701 5.257 4.350 0.047 -0.178 0.302 22 T C -1.368 173.365 174.700 0.055 0.000 1.002 22 T CA -1.378 60.747 62.100 0.042 0.000 0.988 22 T CB 1.651 70.529 68.868 0.017 0.000 0.972 22 T HN -0.450 7.619 8.240 0.047 0.199 0.447 23 V N 1.346 121.310 119.914 0.083 0.000 2.612 23 V HA 0.454 4.611 4.120 0.062 0.000 0.301 23 V C -1.701 174.473 176.094 0.132 0.000 1.059 23 V CA -2.367 59.983 62.300 0.083 0.000 0.886 23 V CB 2.073 33.934 31.823 0.063 0.000 1.007 23 V HN 0.253 8.508 8.190 0.110 0.000 0.426 24 K N 7.296 127.762 120.400 0.109 0.000 2.312 24 K HA 0.306 4.903 4.320 0.206 -0.153 0.287 24 K C -0.897 175.792 176.600 0.148 0.000 1.062 24 K CA 0.432 56.807 56.287 0.147 0.000 0.934 24 K CB 0.077 32.633 32.500 0.093 0.000 1.027 24 K HN 0.002 8.297 8.250 0.075 0.000 0.478 25 L N 2.643 124.000 121.223 0.224 0.000 2.535 25 L HA 0.541 5.103 4.340 0.085 -0.171 0.259 25 L C -1.137 175.846 176.870 0.188 0.000 1.263 25 L CA -2.163 52.759 54.840 0.136 0.000 1.282 25 L CB 2.587 44.648 42.059 0.003 0.000 1.901 25 L HN 0.259 8.718 8.230 0.382 0.000 0.572 26 M N -1.885 117.810 119.600 0.158 0.000 2.142 26 M HA 0.390 5.156 4.480 0.211 -0.160 0.299 26 M C -1.740 174.716 176.300 0.259 0.000 0.960 26 M CA -0.559 54.852 55.300 0.185 0.000 0.920 26 M CB 2.371 35.032 32.600 0.101 0.000 1.541 26 M HN -0.129 8.236 8.290 0.096 -0.017 0.429 27 Y N 7.450 127.868 120.300 0.196 0.000 2.364 27 Y HA 0.362 5.012 4.550 0.166 0.000 0.340 27 Y C -0.447 175.547 175.900 0.157 0.000 0.975 27 Y CA -0.789 57.444 58.100 0.221 0.000 1.089 27 Y CB 3.011 41.731 38.460 0.432 0.000 1.192 27 Y HN 0.658 9.181 8.280 0.405 0.000 0.454 28 K N 5.927 126.036 120.400 -0.485 0.000 3.472 28 K HA -0.395 3.710 4.320 -0.357 0.000 0.315 28 K C -0.539 176.002 176.600 -0.098 0.000 1.320 28 K CA 1.030 57.130 56.287 -0.312 0.000 0.962 28 K CB -1.031 31.343 32.500 -0.210 0.000 1.251 28 K HN 0.974 8.811 8.250 -0.688 0.000 0.443 29 G N -6.114 102.662 108.800 -0.039 0.000 2.194 29 G HA2 -0.382 3.582 3.960 0.006 0.000 0.236 29 G HA3 -0.382 3.572 3.960 -0.010 0.000 0.236 29 G C -0.456 174.466 174.900 0.038 0.000 0.987 29 G CA -0.179 44.922 45.100 0.002 0.000 0.635 29 G HN 0.143 8.334 8.290 -0.031 0.081 0.520 30 Q N -0.011 119.830 119.800 0.068 0.000 2.248 30 Q HA 0.537 4.915 4.340 0.063 0.000 0.263 30 Q C -2.651 173.427 176.000 0.129 0.000 1.007 30 Q CA -3.750 52.104 55.803 0.086 0.000 0.877 30 Q CB 0.226 29.014 28.738 0.084 0.000 1.315 30 Q HN -0.385 7.755 8.270 0.071 0.173 0.454 31 P HA 0.221 4.869 4.420 0.137 -0.146 0.279 31 P C -1.048 176.333 177.300 0.136 0.000 1.239 31 P CA -0.368 62.803 63.100 0.119 0.000 0.789 31 P CB 0.928 32.675 31.700 0.078 0.000 0.933 32 M N 3.053 122.759 119.600 0.176 0.000 2.732 32 M HA 0.228 4.743 4.480 0.058 0.000 0.272 32 M C -2.243 174.139 176.300 0.137 0.000 1.203 32 M CA 0.092 55.467 55.300 0.124 0.000 0.841 32 M CB 4.780 37.462 32.600 0.137 0.000 1.685 32 M HN 0.258 8.671 8.290 0.205 0.000 0.492 33 T N 1.972 116.518 114.554 -0.013 0.000 2.902 33 T HA 0.264 4.706 4.350 0.154 0.000 0.283 33 T C -1.483 173.132 174.700 -0.143 0.000 1.009 33 T CA -0.249 61.866 62.100 0.025 0.000 1.051 33 T CB 1.218 70.078 68.868 -0.014 0.000 0.999 33 T HN 0.310 8.496 8.240 -0.091 0.000 0.474 34 F N 2.827 122.776 119.950 -0.002 0.000 2.563 34 F HA 0.480 5.169 4.527 -0.020 -0.174 0.316 34 F C -1.372 174.404 175.800 -0.039 0.000 1.076 34 F CA -0.991 56.993 58.000 -0.027 0.000 0.921 34 F CB 4.238 43.206 39.000 -0.052 0.000 1.209 34 F HN -0.030 8.439 8.300 0.282 0.000 0.462 35 R N 1.910 122.464 120.500 0.091 0.000 2.439 35 R HA 0.764 5.421 4.340 0.049 -0.288 0.310 35 R C -0.646 175.669 176.300 0.025 0.000 0.955 35 R CA -2.555 53.568 56.100 0.038 0.000 0.853 35 R CB 3.067 33.358 30.300 -0.015 0.000 1.171 35 R HN -0.039 8.266 8.270 0.058 0.000 0.449 36 L N 4.478 125.717 121.223 0.028 0.000 2.578 36 L HA -0.173 4.146 4.340 -0.035 0.000 0.279 36 L C 0.210 177.085 176.870 0.010 0.000 1.227 36 L CA 1.027 55.870 54.840 0.004 0.000 0.900 36 L CB -0.221 41.855 42.059 0.028 0.000 1.144 36 L HN -0.236 8.019 8.230 0.041 0.000 0.496 37 L N 3.461 124.653 121.223 -0.052 0.000 2.379 37 L HA -0.011 4.352 4.340 0.038 0.000 0.269 37 L C 0.456 177.406 176.870 0.134 0.000 1.084 37 L CA 0.106 54.943 54.840 -0.005 0.000 0.802 37 L CB 0.969 42.904 42.059 -0.207 0.000 1.175 37 L HN -0.160 7.987 8.230 -0.140 0.000 0.448 38 L N -5.236 116.087 121.223 0.166 0.000 4.813 38 L HA -0.296 4.209 4.340 0.136 -0.084 0.434 38 L C -1.096 175.850 176.870 0.127 0.000 1.106 38 L CA 0.813 55.749 54.840 0.160 0.000 0.991 38 L CB -2.480 39.701 42.059 0.203 0.000 2.005 38 L HN 0.547 8.879 8.230 0.170 0.000 0.817 39 V N -9.111 110.885 119.914 0.135 0.000 3.130 39 V HA 0.572 4.871 4.120 0.074 -0.135 0.310 39 V C -1.814 174.355 176.094 0.125 0.000 1.158 39 V CA -2.800 59.558 62.300 0.098 0.000 1.029 39 V CB 4.255 36.120 31.823 0.071 0.000 1.057 39 V HN -0.992 7.220 8.190 0.156 0.072 0.436 40 D N -1.013 119.428 120.400 0.069 0.000 2.927 40 D HA 0.519 5.350 4.640 0.151 -0.100 0.219 40 D C -1.307 175.000 176.300 0.011 0.000 1.248 40 D CA -0.967 53.079 54.000 0.076 0.000 0.861 40 D CB 3.841 44.637 40.800 -0.006 0.000 1.677 40 D HN 0.176 8.568 8.370 0.037 0.000 0.511 41 T N -0.449 114.118 114.554 0.022 0.000 2.828 41 T HA 0.457 4.774 4.350 -0.055 0.000 0.290 41 T C -0.495 174.180 174.700 -0.042 0.000 1.019 41 T CA -2.693 59.394 62.100 -0.021 0.000 1.031 41 T CB 0.586 69.459 68.868 0.008 0.000 1.001 41 T HN -0.412 7.884 8.240 0.062 -0.019 0.531 42 P HA 0.092 4.458 4.420 -0.090 0.000 0.220 42 P C -1.408 175.898 177.300 0.010 0.000 1.806 42 P CA -0.588 62.473 63.100 -0.064 0.000 0.976 42 P CB -1.588 30.038 31.700 -0.123 0.000 1.952 43 E N -1.022 119.184 120.200 0.009 0.000 4.156 43 E HA -0.378 3.988 4.350 0.026 0.000 0.158 43 E C -1.171 175.453 176.600 0.039 0.000 1.861 43 E CA 1.178 57.593 56.400 0.024 0.000 0.926 43 E CB -1.367 28.343 29.700 0.017 0.000 1.062 43 E HN -0.091 8.210 8.360 -0.000 0.059 0.347 44 T N 1.440 116.022 114.554 0.046 0.000 3.374 44 T HA 0.253 4.646 4.350 0.073 0.000 0.267 44 T C -0.287 174.463 174.700 0.083 0.000 0.996 44 T CA -1.452 60.690 62.100 0.069 0.000 0.977 44 T CB -0.523 68.388 68.868 0.072 0.000 1.149 44 T HN 0.209 8.474 8.240 0.042 0.000 0.517 45 K N -1.371 119.068 120.400 0.064 0.000 2.280 45 K HA -0.216 4.137 4.320 0.055 0.000 0.202 45 K C -0.251 176.431 176.600 0.138 0.000 1.047 45 K CA 1.327 57.655 56.287 0.068 0.000 0.942 45 K CB -0.426 32.097 32.500 0.039 0.000 0.739 45 K HN -0.469 7.750 8.250 0.046 0.058 0.457 46 H N 0.424 119.498 119.070 0.006 0.000 2.514 46 H HA -0.237 4.322 4.556 0.005 0.000 0.318 46 H C -1.677 173.653 175.328 0.002 0.000 0.994 46 H CA -0.931 55.120 56.048 0.006 0.000 1.056 46 H CB -0.102 29.665 29.762 0.010 0.000 1.621 46 H HN 0.063 8.363 8.280 0.097 0.038 0.360 47 P HA 0.003 4.472 4.420 0.081 0.000 0.217 47 P C -0.484 176.857 177.300 0.068 0.000 1.154 47 P CA 1.061 64.198 63.100 0.062 0.000 0.841 47 P CB 0.941 32.647 31.700 0.010 0.000 0.790 48 K N -3.805 116.588 120.400 -0.012 0.000 2.979 48 K HA 0.030 4.397 4.320 0.078 0.000 0.274 48 K C 0.217 176.756 176.600 -0.102 0.000 2.540 48 K CA 0.115 56.401 56.287 -0.002 0.000 1.434 48 K CB -0.055 32.444 32.500 -0.002 0.000 2.788 48 K HN -0.776 7.412 8.250 -0.103 0.000 0.378 49 K N 0.841 121.176 120.400 -0.108 0.000 2.444 49 K HA 0.021 4.279 4.320 -0.103 0.000 0.193 49 K C -0.922 175.559 176.600 -0.198 0.000 1.024 49 K CA -0.990 55.224 56.287 -0.122 0.000 1.077 49 K CB 0.112 32.568 32.500 -0.073 0.000 0.833 49 K HN 0.155 8.358 8.250 -0.078 0.000 0.517 50 G N -3.902 104.737 108.800 -0.268 0.000 2.888 50 G HA2 -0.306 3.496 3.960 -0.263 0.000 0.441 50 G HA3 -0.306 3.459 3.960 -0.326 0.000 0.441 50 G C 0.343 175.154 174.900 -0.148 0.000 1.461 50 G CA 0.005 44.945 45.100 -0.267 0.000 0.897 50 G HN -0.598 7.476 8.290 -0.249 0.067 0.547 51 V N 1.166 121.009 119.914 -0.119 0.000 3.380 51 V HA -0.186 3.880 4.120 -0.090 0.000 0.268 51 V C 0.375 176.398 176.094 -0.118 0.000 1.168 51 V CA -0.366 61.873 62.300 -0.102 0.000 1.156 51 V CB -0.154 31.615 31.823 -0.091 0.000 0.785 51 V HN 0.444 8.566 8.190 -0.113 0.000 0.487 52 E N -5.922 114.207 120.200 -0.119 0.000 3.070 52 E HA -0.409 3.883 4.350 -0.096 0.000 0.285 52 E C -0.712 175.795 176.600 -0.156 0.000 0.972 52 E CA 1.637 57.969 56.400 -0.113 0.000 0.915 52 E CB -1.737 27.905 29.700 -0.097 0.000 1.466 52 E HN 0.487 8.709 8.360 -0.122 0.065 0.432 53 K N -2.026 118.248 120.400 -0.210 0.000 2.639 53 K HA 0.077 4.168 4.320 -0.383 0.000 0.242 53 K C -0.961 175.382 176.600 -0.429 0.000 1.386 53 K CA 0.715 56.749 56.287 -0.421 0.000 0.780 53 K CB 1.038 33.194 32.500 -0.573 0.000 1.790 53 K HN -0.315 7.793 8.250 -0.168 0.041 0.369 54 Y N -0.809 119.462 120.300 -0.048 0.000 2.658 54 Y HA 0.298 4.968 4.550 -0.033 -0.140 0.276 54 Y C 1.310 177.197 175.900 -0.023 0.000 1.167 54 Y CA -1.998 56.076 58.100 -0.042 0.000 1.230 54 Y CB -0.391 38.027 38.460 -0.069 0.000 1.144 54 Y HN -0.011 8.113 8.280 -0.259 0.000 0.529 55 G N 2.055 110.895 108.800 0.066 0.000 2.808 55 G HA2 -0.227 3.768 3.960 0.059 0.000 0.211 55 G HA3 -0.227 3.724 3.960 -0.015 0.000 0.211 55 G C -1.497 173.470 174.900 0.110 0.000 1.364 55 G CA 0.245 45.375 45.100 0.051 0.000 0.824 55 G HN 0.358 8.562 8.290 -0.009 0.081 0.630 56 P HA 0.086 4.600 4.420 0.156 0.000 0.252 56 P C -1.692 175.677 177.300 0.116 0.000 1.727 56 P CA 0.315 63.491 63.100 0.128 0.000 1.134 56 P CB -1.557 30.210 31.700 0.113 0.000 1.876 57 E N 2.615 122.892 120.200 0.129 0.000 2.768 57 E HA 0.019 4.452 4.350 0.138 0.000 0.267 57 E C 0.107 176.799 176.600 0.153 0.000 1.138 57 E CA 1.549 58.033 56.400 0.139 0.000 1.914 57 E CB 1.279 31.071 29.700 0.153 0.000 2.770 57 E HN -0.092 8.324 8.360 0.130 0.021 1.037 58 A N 0.597 123.482 122.820 0.107 0.000 1.854 58 A HA -0.122 4.235 4.320 0.062 0.000 0.214 58 A C 1.542 179.217 177.584 0.151 0.000 1.192 58 A CA 3.188 55.274 52.037 0.081 0.000 0.611 58 A CB -0.407 18.590 19.000 -0.005 0.000 0.832 58 A HN 0.218 8.428 8.150 0.099 0.000 0.442 59 S N -0.451 115.319 115.700 0.117 0.000 2.369 59 S HA -0.474 4.184 4.470 0.095 -0.131 0.225 59 S C 2.025 176.694 174.600 0.115 0.000 1.043 59 S CA 3.601 61.864 58.200 0.104 0.000 1.074 59 S CB -0.122 63.127 63.200 0.082 0.000 0.962 59 S HN 0.134 8.507 8.310 0.104 0.000 0.433 60 A N 0.407 123.296 122.820 0.115 0.000 1.933 60 A HA -0.199 4.153 4.320 0.054 0.000 0.218 60 A C 1.731 179.376 177.584 0.102 0.000 1.175 60 A CA 2.439 54.528 52.037 0.087 0.000 0.628 60 A CB -0.719 18.328 19.000 0.078 0.000 0.814 60 A HN -0.147 8.074 8.150 0.118 0.000 0.444 61 F N -0.657 119.304 119.950 0.018 0.000 2.063 61 F HA -0.488 4.047 4.527 0.013 0.000 0.298 61 F C 1.437 177.241 175.800 0.005 0.000 1.109 61 F CA 3.551 61.558 58.000 0.012 0.000 1.212 61 F CB 0.206 39.212 39.000 0.011 0.000 0.973 61 F HN -0.356 8.026 8.300 0.290 0.092 0.480 62 T N -2.352 112.389 114.554 0.313 0.000 2.995 62 T HA -0.416 4.005 4.350 0.118 0.000 0.269 62 T C 1.821 176.531 174.700 0.018 0.000 1.091 62 T CA 3.804 66.000 62.100 0.160 0.000 1.128 62 T CB -0.272 68.711 68.868 0.193 0.000 0.891 62 T HN -0.244 8.234 8.240 0.397 0.000 0.492 63 K N 2.653 123.066 120.400 0.021 0.000 1.963 63 K HA -0.476 3.846 4.320 0.004 0.000 0.216 63 K C 1.852 178.424 176.600 -0.046 0.000 1.045 63 K CA 3.825 60.109 56.287 -0.005 0.000 0.954 63 K CB -0.088 32.417 32.500 0.007 0.000 0.732 63 K HN -0.205 7.944 8.250 0.062 0.139 0.442 64 K N -2.625 117.731 120.400 -0.073 0.000 2.152 64 K HA -0.292 3.989 4.320 -0.066 0.000 0.206 64 K C 2.387 178.905 176.600 -0.136 0.000 1.048 64 K CA 3.132 59.362 56.287 -0.096 0.000 0.933 64 K CB -0.357 32.078 32.500 -0.108 0.000 0.721 64 K HN -0.425 7.787 8.250 -0.063 0.000 0.447 65 M N 0.286 119.762 119.600 -0.207 0.000 2.443 65 M HA -0.440 3.889 4.480 -0.253 0.000 0.267 65 M C 1.090 177.323 176.300 -0.111 0.000 1.069 65 M CA 3.587 58.753 55.300 -0.223 0.000 1.085 65 M CB -0.093 32.335 32.600 -0.287 0.000 1.243 65 M HN -0.632 7.498 8.290 -0.234 0.019 0.464 66 V N -6.326 113.545 119.914 -0.072 0.000 2.867 66 V HA -0.366 3.730 4.120 -0.041 0.000 0.260 66 V C 1.342 177.413 176.094 -0.038 0.000 1.099 66 V CA 3.001 65.275 62.300 -0.043 0.000 1.122 66 V CB -0.405 31.401 31.823 -0.028 0.000 0.708 66 V HN -0.580 7.571 8.190 -0.066 0.000 0.490 67 E N -2.022 118.151 120.200 -0.045 0.000 2.152 67 E HA -0.187 4.148 4.350 -0.024 0.000 0.192 67 E C 0.825 177.404 176.600 -0.036 0.000 0.983 67 E CA 2.084 58.464 56.400 -0.034 0.000 0.818 67 E CB 0.308 29.987 29.700 -0.035 0.000 0.758 67 E HN -0.272 7.912 8.360 -0.057 0.141 0.467 68 N N -3.443 115.228 118.700 -0.048 0.000 2.282 68 N HA 0.101 4.821 4.740 -0.033 0.000 0.185 68 N C -0.843 174.646 175.510 -0.036 0.000 1.099 68 N CA 0.057 53.081 53.050 -0.042 0.000 0.878 68 N CB 1.137 39.592 38.487 -0.053 0.000 0.993 68 N HN -0.491 7.726 8.380 -0.063 0.125 0.481 69 A N -0.748 122.050 122.820 -0.037 0.000 2.531 69 A HA -0.204 4.215 4.320 -0.026 -0.114 0.236 69 A C 0.175 177.749 177.584 -0.017 0.000 1.062 69 A CA 0.683 52.705 52.037 -0.026 0.000 0.760 69 A CB 0.518 19.504 19.000 -0.023 0.000 0.995 69 A HN -0.639 7.324 8.150 -0.044 0.161 0.501 70 K N 1.587 121.979 120.400 -0.012 0.000 2.296 70 K HA -0.098 4.216 4.320 -0.010 0.000 0.200 70 K C 0.548 177.145 176.600 -0.006 0.000 1.048 70 K CA 0.866 57.148 56.287 -0.009 0.000 0.966 70 K CB 0.289 32.785 32.500 -0.008 0.000 0.754 70 K HN -0.023 8.394 8.250 -0.011 -0.174 0.466 71 K N -2.944 117.454 120.400 -0.004 0.000 2.556 71 K HA 0.265 4.583 4.320 -0.003 0.000 0.274 71 K C -2.629 173.972 176.600 0.002 0.000 0.966 71 K CA -0.579 55.707 56.287 -0.001 0.000 0.865 71 K CB 3.840 36.340 32.500 0.001 0.000 1.444 71 K HN -0.831 7.387 8.250 -0.003 0.030 0.433 72 I N 1.743 122.313 120.570 -0.002 0.000 2.478 72 I HA 0.403 4.720 4.170 0.001 -0.146 0.287 72 I C -1.836 174.276 176.117 -0.008 0.000 1.042 72 I CA -0.548 60.746 61.300 -0.010 0.000 1.067 72 I CB 2.781 40.761 38.000 -0.034 0.000 1.233 72 I HN 0.616 8.825 8.210 -0.003 0.000 0.431 73 E N 5.696 125.909 120.200 0.022 0.000 2.355 73 E HA 0.659 5.102 4.350 0.007 -0.089 0.261 73 E C -1.439 175.169 176.600 0.013 0.000 0.943 73 E CA -1.901 54.518 56.400 0.033 0.000 0.806 73 E CB 4.425 34.162 29.700 0.061 0.000 1.286 73 E HN -0.134 8.260 8.360 0.056 0.000 0.424 74 V N -4.992 114.902 119.914 -0.033 0.000 2.971 74 V HA 0.725 4.993 4.120 -0.127 -0.224 0.309 74 V C -2.022 173.996 176.094 -0.128 0.000 1.130 74 V CA -3.130 59.045 62.300 -0.209 0.000 0.964 74 V CB 3.808 35.243 31.823 -0.646 0.000 1.029 74 V HN 0.469 8.660 8.190 0.002 0.000 0.427 75 E N 3.328 123.507 120.200 -0.035 0.000 2.331 75 E HA 0.342 4.771 4.350 0.133 0.000 0.243 75 E C -0.833 175.810 176.600 0.072 0.000 0.925 75 E CA -2.005 54.501 56.400 0.177 0.000 0.760 75 E CB 1.805 31.856 29.700 0.586 0.000 1.254 75 E HN -0.190 8.153 8.360 -0.037 -0.006 0.419 76 F N 7.228 127.307 119.950 0.216 0.000 2.529 76 F HA 0.096 4.834 4.527 0.061 -0.175 0.365 76 F C 0.570 176.486 175.800 0.194 0.000 1.102 76 F CA 1.588 59.672 58.000 0.140 0.000 1.271 76 F CB 0.448 39.515 39.000 0.112 0.000 1.120 76 F HN -0.180 8.217 8.300 0.163 0.000 0.579 77 D N 3.224 123.811 120.400 0.312 0.000 2.356 77 D HA -0.023 4.820 4.640 0.337 0.000 0.258 77 D C 0.700 177.127 176.300 0.212 0.000 1.279 77 D CA 0.086 54.258 54.000 0.287 0.000 1.016 77 D CB 1.776 42.722 40.800 0.244 0.000 1.107 77 D HN 0.227 8.728 8.370 0.218 0.000 0.544 78 K N -1.059 119.432 120.400 0.152 0.000 2.365 78 K HA -0.105 4.282 4.320 0.111 0.000 0.197 78 K C 0.877 177.529 176.600 0.087 0.000 1.042 78 K CA 0.944 57.296 56.287 0.107 0.000 0.987 78 K CB -0.045 32.501 32.500 0.077 0.000 0.779 78 K HN 0.297 8.634 8.250 0.145 0.000 0.484 79 G N 1.122 109.980 108.800 0.096 0.000 2.481 79 G HA2 -0.097 3.898 3.960 0.059 0.000 0.251 79 G HA3 -0.097 4.058 3.960 0.082 -0.146 0.251 79 G C -1.151 173.785 174.900 0.060 0.000 1.492 79 G CA -0.530 44.615 45.100 0.074 0.000 1.060 79 G HN -0.517 7.933 8.290 0.117 -0.090 0.553 80 Q N -1.741 118.084 119.800 0.041 0.000 2.524 80 Q HA -0.120 4.222 4.340 0.003 0.000 0.246 80 Q C -0.047 175.972 176.000 0.032 0.000 1.063 80 Q CA 0.925 56.737 55.803 0.015 0.000 0.945 80 Q CB 0.730 29.464 28.738 -0.007 0.000 1.292 80 Q HN -0.034 8.261 8.270 0.042 0.000 0.518 81 R N -2.322 118.172 120.500 -0.009 0.000 2.308 81 R HA 0.014 4.426 4.340 0.121 0.000 0.202 81 R C -0.944 175.344 176.300 -0.020 0.000 0.898 81 R CA 0.784 56.878 56.100 -0.010 0.000 1.046 81 R CB 1.431 31.608 30.300 -0.206 0.000 1.026 81 R HN 0.339 8.587 8.270 -0.037 0.000 0.512 82 T N -5.785 108.741 114.554 -0.047 0.000 2.916 82 T HA 0.835 5.369 4.350 -0.075 -0.230 0.305 82 T C -0.818 173.845 174.700 -0.062 0.000 1.119 82 T CA -2.022 60.037 62.100 -0.069 0.000 1.008 82 T CB 2.369 71.182 68.868 -0.091 0.000 1.129 82 T HN -0.699 7.474 8.240 -0.044 0.041 0.480 83 D N 2.152 122.516 120.400 -0.060 0.000 2.469 83 D HA 0.160 4.751 4.640 -0.081 0.000 0.278 83 D C 1.663 177.888 176.300 -0.125 0.000 1.231 83 D CA -0.477 53.480 54.000 -0.072 0.000 1.075 83 D CB 2.031 42.818 40.800 -0.022 0.000 1.121 83 D HN -0.077 8.258 8.370 -0.058 0.000 0.571 84 K N -1.532 118.728 120.400 -0.233 0.000 2.439 84 K HA -0.136 4.038 4.320 -0.244 0.000 0.197 84 K C -0.037 176.301 176.600 -0.437 0.000 1.041 84 K CA 2.396 58.467 56.287 -0.361 0.000 0.970 84 K CB -0.467 31.735 32.500 -0.497 0.000 0.773 84 K HN 0.534 8.642 8.250 -0.237 0.000 0.479 85 Y N -2.187 118.060 120.300 -0.088 0.000 2.457 85 Y HA 0.063 4.574 4.550 -0.066 0.000 0.263 85 Y C 0.113 175.965 175.900 -0.080 0.000 1.164 85 Y CA -1.128 56.925 58.100 -0.078 0.000 1.274 85 Y CB -1.025 37.385 38.460 -0.084 0.000 1.097 85 Y HN -0.609 7.548 8.280 -0.102 0.062 0.523 86 G N -1.195 107.609 108.800 0.006 0.000 2.143 86 G HA2 -0.436 3.490 3.960 -0.056 0.000 0.248 86 G HA3 -0.436 3.512 3.960 -0.020 0.000 0.248 86 G C -1.040 173.824 174.900 -0.061 0.000 0.991 86 G CA 0.039 45.120 45.100 -0.032 0.000 0.689 86 G HN -0.576 7.509 8.290 -0.043 0.179 0.522 87 R N -0.748 119.723 120.500 -0.048 0.000 2.490 87 R HA -0.043 4.193 4.340 -0.174 0.000 0.278 87 R C -0.177 175.985 176.300 -0.229 0.000 1.069 87 R CA -0.427 55.592 56.100 -0.134 0.000 1.080 87 R CB 0.942 31.198 30.300 -0.073 0.000 1.030 87 R HN -0.610 7.619 8.270 0.013 0.048 0.491 88 G N 0.197 108.705 108.800 -0.487 0.000 2.353 88 G HA2 0.343 4.314 3.960 -0.261 0.000 0.284 88 G HA3 0.343 3.607 3.960 -1.160 0.000 0.284 88 G C -2.323 172.440 174.900 -0.229 0.000 1.172 88 G CA -0.645 44.128 45.100 -0.545 0.000 0.854 88 G HN 0.199 8.108 8.290 -0.635 0.000 0.485 89 L N 5.115 126.361 121.223 0.039 0.000 2.287 89 L HA 0.423 4.756 4.340 -0.012 0.000 0.287 89 L C -1.058 175.821 176.870 0.016 0.000 1.022 89 L CA -0.783 54.076 54.840 0.032 0.000 0.814 89 L CB 0.302 42.369 42.059 0.014 0.000 1.217 89 L HN -0.156 8.139 8.230 0.109 0.000 0.420 90 A N 1.925 124.622 122.820 -0.206 0.000 2.483 90 A HA 0.303 4.416 4.320 -0.525 -0.108 0.294 90 A C -2.500 174.737 177.584 -0.577 0.000 1.077 90 A CA -0.310 51.421 52.037 -0.509 0.000 0.633 90 A CB 3.214 21.643 19.000 -0.951 0.000 1.318 90 A HN -0.094 7.969 8.150 -0.145 0.000 0.455 91 Y N -2.540 117.698 120.300 -0.105 0.000 2.353 91 Y HA 0.208 4.636 4.550 -0.204 0.000 0.340 91 Y C -0.291 175.380 175.900 -0.382 0.000 0.972 91 Y CA -1.432 56.542 58.100 -0.210 0.000 1.157 91 Y CB 0.660 39.031 38.460 -0.148 0.000 1.157 91 Y HN -0.243 7.935 8.280 -0.069 0.061 0.495 92 I N 3.838 124.228 120.570 -0.300 0.000 2.441 92 I HA 0.173 4.506 4.170 -0.176 -0.268 0.287 92 I C -0.497 175.366 176.117 -0.424 0.000 1.049 92 I CA -0.191 60.949 61.300 -0.267 0.000 1.381 92 I CB 0.673 38.558 38.000 -0.191 0.000 1.409 92 I HN 0.297 8.367 8.210 -0.235 0.000 0.523 93 Y N 6.559 126.827 120.300 -0.054 0.000 2.328 93 Y HA 0.670 5.397 4.550 -0.029 -0.195 0.336 93 Y C -1.137 174.740 175.900 -0.039 0.000 0.960 93 Y CA -1.853 56.224 58.100 -0.038 0.000 1.134 93 Y CB 2.397 40.833 38.460 -0.039 0.000 1.166 93 Y HN 0.111 8.371 8.280 0.144 0.107 0.464 94 A N 2.842 125.706 122.820 0.074 0.000 2.287 94 A HA 0.602 5.130 4.320 0.032 -0.189 0.317 94 A C -0.558 177.050 177.584 0.040 0.000 1.220 94 A CA -2.008 50.050 52.037 0.035 0.000 0.835 94 A CB 1.799 20.798 19.000 -0.002 0.000 1.180 94 A HN 0.295 8.473 8.150 0.046 0.000 0.500 95 D N 3.474 123.891 120.400 0.029 0.000 2.981 95 D HA -0.344 4.303 4.640 0.011 0.000 0.223 95 D C -0.102 176.216 176.300 0.031 0.000 1.151 95 D CA 0.919 54.931 54.000 0.019 0.000 0.827 95 D CB -2.199 38.606 40.800 0.009 0.000 1.101 95 D HN 0.348 8.733 8.370 0.025 0.000 0.426 96 G N -5.852 102.978 108.800 0.050 0.000 2.147 96 G HA2 -0.496 3.478 3.960 0.024 0.000 0.244 96 G HA3 -0.496 3.472 3.960 0.013 0.000 0.244 96 G C -1.079 173.873 174.900 0.087 0.000 1.005 96 G CA 0.194 45.319 45.100 0.042 0.000 0.713 96 G HN 0.323 8.625 8.290 0.064 0.025 0.515 97 K N -0.842 119.637 120.400 0.133 0.000 2.340 97 K HA 0.241 4.635 4.320 0.123 0.000 0.244 97 K C -1.676 175.025 176.600 0.167 0.000 0.973 97 K CA -1.780 54.584 56.287 0.129 0.000 0.828 97 K CB 3.010 35.546 32.500 0.059 0.000 1.226 97 K HN -0.506 7.659 8.250 0.124 0.159 0.437 98 M N 3.948 123.596 119.600 0.081 0.000 2.341 98 M HA -0.093 4.034 4.480 -0.588 0.000 0.336 98 M C 0.966 177.170 176.300 -0.161 0.000 1.489 98 M CA 0.760 55.938 55.300 -0.203 0.000 1.278 98 M CB -0.351 32.129 32.600 -0.200 0.000 1.657 98 M HN 0.503 8.839 8.290 0.076 0.000 0.455 99 V N 9.550 129.353 119.914 -0.186 0.000 2.282 99 V HA -0.589 3.540 4.120 0.016 0.000 0.249 99 V C 1.159 177.236 176.094 -0.028 0.000 1.057 99 V CA 4.964 67.232 62.300 -0.053 0.000 1.032 99 V CB -0.146 31.644 31.823 -0.055 0.000 0.645 99 V HN 0.421 8.433 8.190 -0.297 0.000 0.447 100 N N -2.135 116.511 118.700 -0.089 0.000 2.132 100 N HA -0.428 4.306 4.740 -0.010 0.000 0.191 100 N C 1.793 177.283 175.510 -0.033 0.000 1.015 100 N CA 3.125 56.153 53.050 -0.037 0.000 0.864 100 N CB -0.722 37.759 38.487 -0.010 0.000 1.006 100 N HN -0.065 8.209 8.380 -0.176 0.000 0.430 101 E N -0.026 120.140 120.200 -0.056 0.000 2.106 101 E HA -0.306 4.021 4.350 -0.039 0.000 0.192 101 E C 1.588 178.184 176.600 -0.007 0.000 0.984 101 E CA 2.811 59.189 56.400 -0.038 0.000 0.806 101 E CB -0.123 29.548 29.700 -0.049 0.000 0.750 101 E HN -0.305 7.884 8.360 -0.098 0.112 0.458 102 A N -0.021 122.821 122.820 0.037 0.000 1.908 102 A HA -0.334 4.055 4.320 0.115 0.000 0.218 102 A C 2.040 179.638 177.584 0.023 0.000 1.181 102 A CA 3.097 55.212 52.037 0.130 0.000 0.627 102 A CB -0.784 18.380 19.000 0.274 0.000 0.818 102 A HN -0.554 7.499 8.150 0.026 0.113 0.445 103 L N -1.782 119.396 121.223 -0.075 0.000 1.989 103 L HA -0.396 3.436 4.340 -0.846 0.000 0.211 103 L C 2.385 179.122 176.870 -0.223 0.000 1.071 103 L CA 3.308 57.940 54.840 -0.347 0.000 0.749 103 L CB -0.123 41.818 42.059 -0.197 0.000 0.890 103 L HN -0.376 7.864 8.230 0.016 0.000 0.431 104 V N -2.461 117.397 119.914 -0.093 0.000 2.720 104 V HA -0.351 3.772 4.120 0.005 0.000 0.256 104 V C 3.089 179.155 176.094 -0.048 0.000 1.082 104 V CA 3.341 65.618 62.300 -0.038 0.000 1.101 104 V CB -1.067 30.740 31.823 -0.027 0.000 0.693 104 V HN -0.531 7.618 8.190 -0.067 0.000 0.479 105 R N -0.542 119.925 120.500 -0.054 0.000 2.090 105 R HA -0.187 4.133 4.340 -0.034 0.000 0.228 105 R C 1.738 178.022 176.300 -0.028 0.000 1.110 105 R CA 2.870 58.953 56.100 -0.027 0.000 0.973 105 R CB 0.007 30.316 30.300 0.015 0.000 0.869 105 R HN -0.337 7.732 8.270 -0.058 0.166 0.440 106 Q N -3.529 116.215 119.800 -0.093 0.000 2.322 106 Q HA -0.011 4.326 4.340 -0.005 0.000 0.203 106 Q C -0.178 175.769 176.000 -0.089 0.000 0.923 106 Q CA -1.163 54.582 55.803 -0.096 0.000 0.949 106 Q CB 0.024 28.624 28.738 -0.230 0.000 1.039 106 Q HN -0.558 7.517 8.270 -0.173 0.091 0.496 107 G N -1.559 107.231 108.800 -0.016 0.000 2.366 107 G HA2 -0.358 3.814 3.960 0.355 0.000 0.299 107 G HA3 -0.358 3.924 3.960 0.290 -0.148 0.299 107 G C -0.530 174.306 174.900 -0.106 0.000 1.020 107 G CA 1.220 46.412 45.100 0.153 0.000 1.026 107 G HN -0.569 7.490 8.290 -0.026 0.216 0.512 108 L N -3.631 117.467 121.223 -0.209 0.000 2.609 108 L HA 0.136 4.256 4.340 -0.368 0.000 0.230 108 L C -1.747 174.977 176.870 -0.242 0.000 1.064 108 L CA -0.343 54.311 54.840 -0.310 0.000 0.873 108 L CB 1.236 43.044 42.059 -0.418 0.000 1.139 108 L HN -0.474 7.635 8.230 -0.202 0.000 0.490 109 A N -3.153 119.576 122.820 -0.152 0.000 2.359 109 A HA 0.531 4.891 4.320 -0.110 -0.105 0.303 109 A C -2.246 175.348 177.584 0.015 0.000 1.066 109 A CA -1.381 50.606 52.037 -0.083 0.000 0.730 109 A CB 2.668 21.631 19.000 -0.062 0.000 1.211 109 A HN -0.869 7.202 8.150 -0.132 0.000 0.439 110 K N 4.005 124.419 120.400 0.024 0.000 2.095 110 K HA 0.309 4.804 4.320 0.292 0.000 0.252 110 K C -0.668 175.982 176.600 0.083 0.000 0.977 110 K CA -2.056 54.327 56.287 0.160 0.000 0.900 110 K CB 1.877 34.474 32.500 0.161 0.000 1.060 110 K HN -0.295 7.925 8.250 -0.049 0.000 0.449 111 V N 2.489 122.460 119.914 0.094 0.000 2.673 111 V HA -0.092 4.304 4.120 0.052 -0.244 0.303 111 V C 0.064 176.157 176.094 -0.002 0.000 1.046 111 V CA 1.611 63.938 62.300 0.045 0.000 1.126 111 V CB -0.191 31.653 31.823 0.034 0.000 0.934 111 V HN 0.158 8.559 8.190 0.138 -0.128 0.487 112 A N 5.859 128.667 122.820 -0.020 0.000 2.566 112 A HA 0.273 4.500 4.320 -0.155 0.000 0.290 112 A C -2.042 175.511 177.584 -0.052 0.000 1.071 112 A CA -0.055 51.897 52.037 -0.141 0.000 0.658 112 A CB 2.258 21.084 19.000 -0.290 0.000 1.285 112 A HN -0.336 7.701 8.150 0.033 0.132 0.427 113 Y N -4.454 115.823 120.300 -0.039 0.000 3.018 113 Y HA -0.384 4.199 4.550 0.056 0.000 0.181 113 Y C -1.986 173.767 175.900 -0.246 0.000 1.542 113 Y CA 0.636 58.733 58.100 -0.005 0.000 0.975 113 Y CB -1.488 37.080 38.460 0.180 0.000 1.379 113 Y HN 0.308 8.344 8.280 -0.407 0.000 0.423 114 V N -0.829 118.790 119.914 -0.493 0.000 2.311 114 V HA 0.063 4.115 4.120 -0.114 0.000 0.275 114 V C -1.036 174.648 176.094 -0.682 0.000 1.022 114 V CA -0.081 61.996 62.300 -0.371 0.000 0.830 114 V CB 0.421 32.117 31.823 -0.212 0.000 1.012 114 V HN -0.508 7.319 8.190 -0.605 0.000 0.452 115 Y N 7.421 127.782 120.300 0.101 0.000 2.329 115 Y HA 0.172 4.764 4.550 0.069 0.000 0.328 115 Y C -0.734 175.205 175.900 0.064 0.000 0.992 115 Y CA -1.622 56.523 58.100 0.076 0.000 1.151 115 Y CB 2.323 40.827 38.460 0.073 0.000 1.150 115 Y HN 0.156 8.490 8.280 0.091 0.000 0.450 116 K N 5.378 125.880 120.400 0.170 0.000 2.380 116 K HA -0.037 4.390 4.320 0.104 -0.045 0.267 116 K C -1.157 175.514 176.600 0.119 0.000 0.990 116 K CA -0.240 56.118 56.287 0.117 0.000 0.946 116 K CB -0.676 31.874 32.500 0.083 0.000 0.937 116 K HN 0.450 8.792 8.250 0.153 0.000 0.491 117 P HA 0.162 4.625 4.420 0.073 0.000 0.257 117 P C -1.272 176.087 177.300 0.099 0.000 1.281 117 P CA -0.187 62.962 63.100 0.081 0.000 0.826 117 P CB 0.302 32.040 31.700 0.064 0.000 1.237 118 N N 3.217 121.991 118.700 0.123 0.000 2.671 118 N HA -0.128 4.838 4.740 0.151 -0.136 0.274 118 N C -1.320 174.287 175.510 0.161 0.000 1.188 118 N CA 0.229 53.367 53.050 0.146 0.000 1.065 118 N CB -1.510 37.063 38.487 0.143 0.000 1.415 118 N HN -0.379 7.989 8.380 0.131 0.090 0.511 119 N N -0.702 118.088 118.700 0.150 0.000 2.278 119 N HA 0.127 4.980 4.740 0.188 0.000 0.239 119 N C 0.406 175.971 175.510 0.091 0.000 1.411 119 N CA 0.033 53.165 53.050 0.136 0.000 0.908 119 N CB 0.486 39.022 38.487 0.082 0.000 1.307 119 N HN -0.091 8.358 8.380 0.130 0.010 0.522 120 T N 3.944 118.536 114.554 0.064 0.000 2.788 120 T HA -0.230 4.087 4.350 -0.054 0.000 0.268 120 T C 0.951 175.547 174.700 -0.174 0.000 1.044 120 T CA 4.631 66.678 62.100 -0.090 0.000 1.139 120 T CB -0.125 68.631 68.868 -0.186 0.000 0.867 120 T HN -0.279 8.283 8.240 0.127 -0.246 0.454 121 H N -0.071 118.972 119.070 -0.045 0.000 2.567 121 H HA 0.290 4.756 4.556 -0.151 0.000 0.294 121 H C 0.164 175.472 175.328 -0.033 0.000 1.050 121 H CA -1.357 54.591 56.048 -0.168 0.000 1.168 121 H CB -0.836 28.570 29.762 -0.593 0.000 1.422 121 H HN -0.679 7.608 8.280 0.025 0.009 0.562 122 E N 0.543 120.808 120.200 0.109 0.000 2.285 122 E HA -0.246 4.167 4.350 0.104 0.000 0.194 122 E C 1.181 177.809 176.600 0.046 0.000 0.997 122 E CA 2.494 58.945 56.400 0.084 0.000 0.845 122 E CB -0.263 29.475 29.700 0.063 0.000 0.782 122 E HN -0.504 7.702 8.360 0.076 0.200 0.491 123 Q N -0.295 119.529 119.800 0.039 0.000 2.020 123 Q HA -0.257 4.088 4.340 0.009 0.000 0.198 123 Q C 1.990 177.999 176.000 0.015 0.000 0.974 123 Q CA 2.989 58.803 55.803 0.020 0.000 0.829 123 Q CB -0.570 28.178 28.738 0.017 0.000 0.894 123 Q HN -0.457 7.812 8.270 0.044 0.027 0.433 124 L N -1.215 120.026 121.223 0.031 0.000 2.046 124 L HA -0.221 4.117 4.340 -0.003 0.000 0.208 124 L C 1.777 178.639 176.870 -0.012 0.000 1.077 124 L CA 2.760 57.603 54.840 0.005 0.000 0.747 124 L CB -0.415 41.642 42.059 -0.002 0.000 0.896 124 L HN -0.127 8.140 8.230 0.061 0.000 0.432 125 L N -3.978 117.247 121.223 0.003 0.000 2.291 125 L HA -0.215 4.115 4.340 -0.016 0.000 0.214 125 L C 2.674 179.536 176.870 -0.013 0.000 1.120 125 L CA 2.153 56.993 54.840 0.000 0.000 0.799 125 L CB -0.945 41.137 42.059 0.039 0.000 0.925 125 L HN -0.695 7.551 8.230 0.027 0.000 0.446 126 R N 0.517 121.010 120.500 -0.012 0.000 2.060 126 R HA -0.347 3.973 4.340 -0.032 0.000 0.225 126 R C 1.816 178.081 176.300 -0.059 0.000 1.155 126 R CA 3.814 59.895 56.100 -0.031 0.000 0.930 126 R CB -0.045 30.242 30.300 -0.021 0.000 0.829 126 R HN -0.232 7.873 8.270 0.000 0.164 0.433 127 K N -1.975 118.395 120.400 -0.050 0.000 2.160 127 K HA -0.364 3.912 4.320 -0.074 0.000 0.206 127 K C 2.517 179.066 176.600 -0.085 0.000 1.047 127 K CA 3.119 59.367 56.287 -0.065 0.000 0.930 127 K CB -0.698 31.775 32.500 -0.046 0.000 0.720 127 K HN -0.399 7.830 8.250 -0.034 0.000 0.450 128 S N -0.304 115.351 115.700 -0.074 0.000 2.355 128 S HA -0.312 4.109 4.470 -0.082 0.000 0.222 128 S C 1.749 176.269 174.600 -0.134 0.000 1.031 128 S CA 3.339 61.488 58.200 -0.085 0.000 0.993 128 S CB -0.293 62.871 63.200 -0.059 0.000 0.859 128 S HN -0.425 7.828 8.310 -0.056 0.023 0.453 129 E N 3.162 123.281 120.200 -0.136 0.000 2.085 129 E HA -0.403 3.823 4.350 -0.208 0.000 0.194 129 E C 1.908 178.264 176.600 -0.406 0.000 0.994 129 E CA 2.889 59.153 56.400 -0.227 0.000 0.801 129 E CB 0.054 29.670 29.700 -0.141 0.000 0.743 129 E HN -0.572 7.732 8.360 -0.094 0.000 0.453 130 A N -1.776 120.868 122.820 -0.292 0.000 1.933 130 A HA -0.319 3.770 4.320 -0.384 0.000 0.218 130 A C 1.948 179.354 177.584 -0.298 0.000 1.175 130 A CA 3.156 55.012 52.037 -0.303 0.000 0.628 130 A CB -0.906 17.984 19.000 -0.182 0.000 0.814 130 A HN -0.318 7.704 8.150 -0.202 0.006 0.444 131 Q N -0.652 119.011 119.800 -0.227 0.000 2.119 131 Q HA -0.322 3.926 4.340 -0.153 0.000 0.201 131 Q C 2.137 177.999 176.000 -0.230 0.000 0.972 131 Q CA 2.869 58.564 55.803 -0.181 0.000 0.847 131 Q CB -0.147 28.518 28.738 -0.121 0.000 0.903 131 Q HN -0.424 7.627 8.270 -0.196 0.102 0.433 132 A N -0.545 122.083 122.820 -0.319 0.000 1.933 132 A HA -0.258 3.953 4.320 -0.182 0.000 0.218 132 A C 1.780 179.020 177.584 -0.573 0.000 1.175 132 A CA 2.733 54.553 52.037 -0.363 0.000 0.628 132 A CB -0.647 18.135 19.000 -0.363 0.000 0.814 132 A HN -0.178 7.678 8.150 -0.321 0.102 0.444 133 K N -1.723 118.170 120.400 -0.845 0.000 2.002 133 K HA -0.299 3.597 4.320 -0.707 0.000 0.209 133 K C 3.175 179.638 176.600 -0.228 0.000 1.048 133 K CA 3.202 59.088 56.287 -0.669 0.000 0.930 133 K CB -0.150 31.963 32.500 -0.644 0.000 0.714 133 K HN -0.403 7.243 8.250 -0.827 0.108 0.438 134 K N -1.587 118.693 120.400 -0.200 0.000 2.283 134 K HA -0.181 4.100 4.320 -0.065 0.000 0.202 134 K C 2.432 178.997 176.600 -0.059 0.000 1.048 134 K CA 2.243 58.472 56.287 -0.097 0.000 0.948 134 K CB -0.281 32.163 32.500 -0.092 0.000 0.742 134 K HN -0.580 7.517 8.250 -0.255 0.000 0.458 135 E N -2.593 117.562 120.200 -0.076 0.000 2.435 135 E HA -0.114 4.227 4.350 -0.016 0.000 0.195 135 E C -0.991 175.626 176.600 0.029 0.000 1.029 135 E CA 0.211 56.596 56.400 -0.025 0.000 0.865 135 E CB 0.319 29.998 29.700 -0.035 0.000 0.833 135 E HN -0.539 7.578 8.360 -0.140 0.159 0.510 136 K N -2.175 118.262 120.400 0.062 0.000 3.653 136 K HA -0.412 4.217 4.320 0.245 -0.162 0.275 136 K C -1.085 175.606 176.600 0.152 0.000 0.962 136 K CA 0.495 56.870 56.287 0.148 0.000 0.773 136 K CB -2.022 30.537 32.500 0.098 0.000 1.463 136 K HN -0.452 7.631 8.250 0.014 0.176 0.450 137 L N 0.799 122.150 121.223 0.213 0.000 2.352 137 L HA 0.118 4.516 4.340 0.097 0.000 0.272 137 L C -0.705 176.214 176.870 0.082 0.000 1.109 137 L CA -1.267 53.657 54.840 0.140 0.000 0.952 137 L CB -2.108 40.022 42.059 0.118 0.000 1.314 137 L HN -0.598 7.824 8.230 0.321 0.000 0.427 138 N N 1.711 120.452 118.700 0.069 0.000 2.213 138 N HA -0.493 4.371 4.740 0.206 0.000 0.179 138 N C 2.014 177.461 175.510 -0.105 0.000 0.626 138 N CA 3.241 56.316 53.050 0.041 0.000 1.436 138 N CB -2.115 36.303 38.487 -0.115 0.000 1.439 138 N HN -0.160 8.281 8.380 0.101 0.000 0.407 139 I N 2.419 122.582 120.570 -0.679 0.000 2.182 139 I HA -0.400 3.444 4.170 -0.544 0.000 0.248 139 I C 1.163 176.949 176.117 -0.551 0.000 1.073 139 I CA 3.611 64.434 61.300 -0.794 0.000 1.335 139 I CB 0.163 37.447 38.000 -1.194 0.000 1.031 139 I HN 0.074 7.724 8.210 -0.934 0.000 0.420 140 W N -1.904 119.348 121.300 -0.079 0.000 2.666 140 W HA 0.053 4.697 4.660 -0.026 0.000 0.445 140 W C -0.635 175.885 176.519 0.001 0.000 0.693 140 W CA -0.308 57.016 57.345 -0.034 0.000 2.192 140 W CB -2.296 27.134 29.460 -0.051 0.000 1.086 140 W HN -0.395 7.558 8.180 -0.360 0.011 0.747 141 S N -0.356 115.425 115.700 0.136 0.000 2.860 141 S HA -0.007 4.539 4.470 0.126 0.000 0.181 141 S C 0.625 175.279 174.600 0.091 0.000 0.763 141 S CA 1.042 59.314 58.200 0.119 0.000 0.829 141 S CB 1.105 64.374 63.200 0.115 0.000 0.793 141 S HN -0.278 7.969 8.310 0.065 0.102 0.614 142 E N 0.885 121.126 120.200 0.068 0.000 2.869 142 E HA 0.032 4.409 4.350 0.044 0.000 0.258 142 E C -1.556 175.071 176.600 0.044 0.000 1.354 142 E CA 0.445 56.872 56.400 0.045 0.000 1.065 142 E CB 0.860 30.575 29.700 0.024 0.000 1.215 142 E HN 0.054 8.459 8.360 0.075 0.000 0.659 143 D N -0.651 119.767 120.400 0.031 0.000 3.036 143 D HA 0.097 4.752 4.640 0.025 0.000 0.244 143 D C -1.702 174.608 176.300 0.016 0.000 1.337 143 D CA 0.030 54.048 54.000 0.030 0.000 0.829 143 D CB -0.030 40.799 40.800 0.047 0.000 1.478 143 D HN 0.082 8.466 8.370 0.023 0.000 0.570 144 N N -0.922 117.781 118.700 0.006 0.000 3.951 144 N HA -0.042 4.699 4.740 0.002 0.000 0.222 144 N C -2.021 173.484 175.510 -0.008 0.000 1.352 144 N CA -0.456 52.595 53.050 0.001 0.000 0.852 144 N CB 0.383 38.871 38.487 0.002 0.000 1.444 144 N HN -0.258 8.123 8.380 0.002 0.000 0.473 145 A N 0.573 123.388 122.820 -0.009 0.000 2.923 145 A HA 0.357 4.665 4.320 -0.019 0.000 0.343 145 A C -1.344 176.231 177.584 -0.015 0.000 1.199 145 A CA -0.010 52.018 52.037 -0.015 0.000 0.878 145 A CB -0.477 18.515 19.000 -0.014 0.000 1.104 145 A HN 0.450 8.596 8.150 -0.006 0.000 0.483 146 D N 0.747 121.138 120.400 -0.016 0.000 2.769 146 D HA 0.040 4.671 4.640 -0.016 0.000 0.219 146 D C -1.484 174.806 176.300 -0.018 0.000 1.245 146 D CA 0.113 54.103 54.000 -0.015 0.000 0.801 146 D CB 1.149 41.942 40.800 -0.010 0.000 1.598 146 D HN -0.033 8.326 8.370 -0.018 0.000 0.485 147 S N 3.422 119.111 115.700 -0.019 0.000 3.578 147 S HA -0.176 4.281 4.470 -0.021 0.000 0.449 147 S C -0.731 173.852 174.600 -0.029 0.000 0.853 147 S CA 0.889 59.077 58.200 -0.021 0.000 1.348 147 S CB -0.853 62.337 63.200 -0.017 0.000 0.907 147 S HN 0.598 8.898 8.310 -0.018 0.000 0.627 148 G N 0.274 109.053 108.800 -0.035 0.000 5.252 148 G HA2 0.158 4.087 3.960 -0.051 0.000 0.214 148 G HA3 0.158 4.086 3.960 -0.054 0.000 0.214 148 G C -1.122 173.746 174.900 -0.052 0.000 0.817 148 G CA 0.059 45.130 45.100 -0.049 0.000 0.715 148 G HN 0.070 8.341 8.290 -0.032 0.000 0.480 149 Q N 0.000 119.774 119.800 -0.043 0.000 2.315 149 Q HA 0.000 4.310 4.340 -0.050 0.000 0.214 149 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 149 Q CB 0.000 28.717 28.738 -0.035 0.000 1.108 149 Q HN 0.000 8.248 8.270 -0.037 0.000 0.481