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 1joo_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 4.306 4.320 -0.023 0.000 0.244 1 A C 0.000 177.569 177.584 -0.024 0.000 1.274 1 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 1 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 2 T N 1.298 115.840 114.554 -0.020 0.000 0.541 2 T HA -0.247 4.096 4.350 -0.011 0.000 0.774 2 T C -0.449 174.242 174.700 -0.015 0.000 0.992 2 T CA 0.590 62.680 62.100 -0.017 0.000 4.077 2 T CB 0.423 69.277 68.868 -0.023 0.000 2.303 2 T HN -0.007 8.223 8.240 -0.017 0.000 0.398 3 S N -0.399 115.294 115.700 -0.011 0.000 2.398 3 S HA -0.005 4.461 4.470 -0.008 0.000 0.220 3 S C -0.160 174.433 174.600 -0.011 0.000 1.046 3 S CA 0.747 58.943 58.200 -0.007 0.000 0.953 3 S CB 0.838 64.039 63.200 0.000 0.000 0.856 3 S HN 0.409 8.714 8.310 -0.009 0.000 0.506 4 T N 1.381 115.927 114.554 -0.013 0.000 3.380 4 T HA 0.202 4.538 4.350 -0.023 0.000 0.289 4 T C -1.717 172.945 174.700 -0.063 0.000 1.012 4 T CA -0.796 61.291 62.100 -0.022 0.000 0.944 4 T CB 0.187 69.059 68.868 0.007 0.000 1.172 4 T HN -0.604 7.630 8.240 -0.010 0.000 0.502 5 K N -0.433 119.928 120.400 -0.065 0.000 5.504 5 K HA -0.330 3.945 4.320 -0.075 0.000 0.578 5 K C -1.168 175.374 176.600 -0.096 0.000 2.575 5 K CA 0.953 57.181 56.287 -0.098 0.000 2.024 5 K CB 0.355 32.758 32.500 -0.163 0.000 2.552 5 K HN -0.062 8.104 8.250 -0.044 0.058 0.185 6 K N -0.354 120.001 120.400 -0.075 0.000 2.402 6 K HA 0.051 4.364 4.320 -0.011 0.000 0.204 6 K C -0.947 175.640 176.600 -0.022 0.000 1.056 6 K CA 0.298 56.568 56.287 -0.029 0.000 1.069 6 K CB 0.835 33.336 32.500 0.001 0.000 0.888 6 K HN 0.273 8.481 8.250 -0.070 0.000 0.546 7 L N -0.472 120.702 121.223 -0.082 0.000 2.346 7 L HA 0.209 4.581 4.340 0.053 0.000 0.276 7 L C -0.893 175.889 176.870 -0.147 0.000 1.006 7 L CA -0.544 54.280 54.840 -0.028 0.000 0.817 7 L CB 1.242 43.313 42.059 0.021 0.000 1.272 7 L HN -0.667 7.435 8.230 -0.128 0.051 0.421 8 H N 2.402 121.500 119.070 0.046 0.000 2.995 8 H HA 0.247 4.799 4.556 -0.007 0.000 0.305 8 H C -1.286 174.050 175.328 0.013 0.000 1.510 8 H CA -0.933 55.127 56.048 0.020 0.000 1.376 8 H CB 3.519 33.304 29.762 0.037 0.000 1.918 8 H HN 0.149 8.535 8.280 0.176 0.000 0.709 9 K N -0.649 119.867 120.400 0.194 0.000 2.482 9 K HA 0.240 4.719 4.320 0.080 -0.111 0.251 9 K C -1.538 175.121 176.600 0.097 0.000 0.936 9 K CA -0.803 55.529 56.287 0.075 0.000 0.791 9 K CB 2.359 34.824 32.500 -0.059 0.000 1.213 9 K HN 0.155 8.575 8.250 0.284 0.000 0.428 10 E N 2.832 123.097 120.200 0.109 0.000 2.248 10 E HA 0.526 4.968 4.350 0.153 0.000 0.272 10 E C -2.021 174.650 176.600 0.118 0.000 1.008 10 E CA -3.158 53.343 56.400 0.168 0.000 0.856 10 E CB 1.129 31.045 29.700 0.360 0.000 1.120 10 E HN 0.153 8.565 8.360 0.088 0.000 0.397 11 P HA 0.094 4.547 4.420 0.054 0.000 0.280 11 P C -1.823 175.564 177.300 0.146 0.000 1.244 11 P CA -0.309 62.850 63.100 0.100 0.000 0.784 11 P CB 0.485 32.235 31.700 0.082 0.000 0.913 12 A N 3.086 125.947 122.820 0.069 0.000 2.566 12 A HA 0.538 5.046 4.320 0.177 -0.082 0.292 12 A C -1.964 175.629 177.584 0.015 0.000 1.112 12 A CA -1.134 50.948 52.037 0.074 0.000 0.707 12 A CB 3.890 22.858 19.000 -0.053 0.000 1.302 12 A HN 0.073 8.237 8.150 0.024 0.000 0.409 13 T N -0.533 114.035 114.554 0.023 0.000 2.940 13 T HA 0.406 4.750 4.350 -0.010 0.000 0.288 13 T C -0.717 173.973 174.700 -0.017 0.000 1.045 13 T CA -2.024 60.078 62.100 0.003 0.000 1.018 13 T CB 2.451 71.333 68.868 0.023 0.000 1.151 13 T HN -0.196 8.079 8.240 0.059 0.000 0.529 14 L N 1.786 122.997 121.223 -0.020 0.000 2.312 14 L HA 0.089 4.406 4.340 -0.039 0.000 0.281 14 L C -1.295 175.577 176.870 0.004 0.000 1.070 14 L CA -0.329 54.497 54.840 -0.023 0.000 0.805 14 L CB 1.403 43.442 42.059 -0.034 0.000 1.174 14 L HN 0.206 8.426 8.230 -0.016 0.000 0.434 15 I N 5.340 125.922 120.570 0.019 0.000 3.534 15 I HA 0.042 4.230 4.170 0.030 0.000 0.251 15 I C -0.766 175.368 176.117 0.027 0.000 1.136 15 I CA 0.896 62.216 61.300 0.035 0.000 1.475 15 I CB 1.699 39.737 38.000 0.064 0.000 1.526 15 I HN 0.459 8.679 8.210 0.016 0.000 0.454 16 K N -3.227 117.192 120.400 0.033 0.000 2.610 16 K HA 0.223 4.551 4.320 0.014 0.000 0.274 16 K C -2.286 174.331 176.600 0.029 0.000 1.049 16 K CA -0.682 55.620 56.287 0.025 0.000 0.945 16 K CB 2.057 34.574 32.500 0.029 0.000 1.313 16 K HN -0.485 7.791 8.250 0.045 0.000 0.463 17 A N 4.303 127.132 122.820 0.016 0.000 2.322 17 A HA 0.122 4.461 4.320 0.030 0.000 0.269 17 A C -1.529 176.068 177.584 0.020 0.000 1.094 17 A CA 0.138 52.186 52.037 0.018 0.000 0.807 17 A CB 1.278 20.279 19.000 0.001 0.000 1.047 17 A HN 0.398 8.552 8.150 0.006 0.000 0.487 18 I N -0.285 120.300 120.570 0.025 0.000 3.623 18 I HA -0.033 4.148 4.170 0.018 0.000 0.253 18 I C -0.989 175.139 176.117 0.018 0.000 1.144 18 I CA 1.028 62.341 61.300 0.020 0.000 1.461 18 I CB 1.678 39.692 38.000 0.022 0.000 1.575 18 I HN -0.019 8.209 8.210 0.029 0.000 0.445 19 D N -1.365 119.047 120.400 0.020 0.000 2.666 19 D HA 0.229 4.881 4.640 0.019 0.000 0.252 19 D C 0.822 177.139 176.300 0.029 0.000 1.143 19 D CA -1.406 52.606 54.000 0.020 0.000 1.096 19 D CB 1.897 42.703 40.800 0.010 0.000 1.260 19 D HN -0.582 7.801 8.370 0.023 0.000 0.633 20 G N -1.776 107.043 108.800 0.033 0.000 2.551 20 G HA2 -0.044 3.956 3.960 0.066 0.000 0.216 20 G HA3 -0.044 3.945 3.960 0.048 0.000 0.216 20 G C -0.002 174.922 174.900 0.040 0.000 1.137 20 G CA 1.525 46.654 45.100 0.049 0.000 0.798 20 G HN 0.345 8.650 8.290 0.025 0.000 0.536 21 D N -1.886 118.529 120.400 0.025 0.000 2.454 21 D HA 0.186 4.839 4.640 0.021 0.000 0.219 21 D C -0.825 175.489 176.300 0.023 0.000 1.081 21 D CA 0.817 54.829 54.000 0.020 0.000 0.867 21 D CB 1.097 41.903 40.800 0.010 0.000 1.054 21 D HN -0.113 8.235 8.370 0.020 0.033 0.500 22 T N 1.495 116.063 114.554 0.025 0.000 2.753 22 T HA 0.238 4.727 4.350 0.043 -0.114 0.297 22 T C -1.219 173.512 174.700 0.052 0.000 0.981 22 T CA 0.150 62.271 62.100 0.036 0.000 0.956 22 T CB 0.252 69.132 68.868 0.020 0.000 0.936 22 T HN -0.616 7.636 8.240 0.020 0.000 0.463 23 V N 2.011 121.976 119.914 0.085 0.000 2.686 23 V HA 0.403 4.558 4.120 0.058 0.000 0.306 23 V C -2.463 173.724 176.094 0.154 0.000 1.065 23 V CA -2.417 59.933 62.300 0.084 0.000 0.894 23 V CB 3.018 34.868 31.823 0.045 0.000 1.004 23 V HN 0.380 8.639 8.190 0.114 0.000 0.424 24 K N 5.946 126.421 120.400 0.125 0.000 2.227 24 K HA 0.268 4.869 4.320 0.264 -0.124 0.280 24 K C -0.796 175.897 176.600 0.155 0.000 1.041 24 K CA -0.412 55.981 56.287 0.177 0.000 0.905 24 K CB 1.369 33.938 32.500 0.115 0.000 1.068 24 K HN -0.111 8.187 8.250 0.081 0.000 0.470 25 L N 3.696 125.066 121.223 0.246 0.000 2.371 25 L HA 0.439 4.940 4.340 0.041 -0.137 0.262 25 L C -1.701 175.292 176.870 0.205 0.000 1.006 25 L CA -1.764 53.128 54.840 0.087 0.000 0.818 25 L CB 4.017 45.932 42.059 -0.241 0.000 1.354 25 L HN 0.389 8.898 8.230 0.466 0.000 0.415 26 M N 2.005 121.687 119.600 0.137 0.000 2.135 26 M HA 0.202 4.949 4.480 0.199 -0.148 0.345 26 M C -1.989 174.472 176.300 0.269 0.000 1.340 26 M CA -0.030 55.377 55.300 0.178 0.000 1.162 26 M CB 0.664 33.326 32.600 0.104 0.000 1.570 26 M HN 0.014 8.245 8.290 0.072 0.102 0.454 27 Y N 8.203 128.615 120.300 0.186 0.000 2.462 27 Y HA 0.354 4.988 4.550 0.139 0.000 0.346 27 Y C -0.739 175.262 175.900 0.168 0.000 0.976 27 Y CA -1.682 56.542 58.100 0.207 0.000 1.044 27 Y CB 3.623 42.332 38.460 0.415 0.000 1.230 27 Y HN 0.477 8.992 8.280 0.392 0.000 0.455 28 K N 4.572 124.574 120.400 -0.663 0.000 3.088 28 K HA -0.389 3.636 4.320 -0.491 0.000 0.273 28 K C -0.807 175.688 176.600 -0.175 0.000 1.111 28 K CA 1.163 57.147 56.287 -0.504 0.000 0.803 28 K CB -1.352 30.833 32.500 -0.525 0.000 1.226 28 K HN 0.807 8.595 8.250 -0.771 0.000 0.485 29 G N -4.155 104.598 108.800 -0.078 0.000 2.246 29 G HA2 -0.337 3.625 3.960 0.004 0.000 0.273 29 G HA3 -0.337 3.603 3.960 -0.033 0.000 0.273 29 G C -1.239 173.662 174.900 0.002 0.000 1.055 29 G CA 0.130 45.217 45.100 -0.021 0.000 0.851 29 G HN 0.394 8.617 8.290 -0.059 0.031 0.500 30 Q N -4.580 115.241 119.800 0.036 0.000 2.472 30 Q HA 0.343 4.708 4.340 0.043 0.000 0.281 30 Q C -3.268 172.801 176.000 0.114 0.000 0.997 30 Q CA -3.170 52.667 55.803 0.056 0.000 0.828 30 Q CB 0.989 29.747 28.738 0.032 0.000 1.443 30 Q HN -0.472 7.739 8.270 0.058 0.094 0.390 31 P HA 0.021 4.531 4.420 0.151 0.000 0.279 31 P C -1.531 175.852 177.300 0.139 0.000 1.318 31 P CA 0.044 63.219 63.100 0.124 0.000 0.819 31 P CB -0.089 31.660 31.700 0.081 0.000 0.927 32 M N 5.619 125.353 119.600 0.224 0.000 2.395 32 M HA 0.319 4.839 4.480 0.066 0.000 0.307 32 M C -1.165 175.222 176.300 0.144 0.000 1.091 32 M CA -0.671 54.714 55.300 0.142 0.000 0.919 32 M CB 4.633 37.317 32.600 0.141 0.000 1.662 32 M HN 0.102 8.582 8.290 0.316 0.000 0.440 33 T N 3.438 117.989 114.554 -0.004 0.000 2.868 33 T HA -0.019 4.442 4.350 0.186 0.000 0.292 33 T C -0.838 173.761 174.700 -0.168 0.000 1.028 33 T CA 0.822 62.948 62.100 0.043 0.000 1.059 33 T CB 0.732 69.611 68.868 0.017 0.000 0.991 33 T HN 0.482 8.701 8.240 -0.036 0.000 0.531 34 F N -0.041 119.922 119.950 0.022 0.000 2.579 34 F HA 0.181 4.902 4.527 -0.001 -0.193 0.325 34 F C -1.705 174.069 175.800 -0.044 0.000 1.162 34 F CA -0.832 57.155 58.000 -0.021 0.000 0.946 34 F CB 3.836 42.794 39.000 -0.070 0.000 1.211 34 F HN 0.063 8.515 8.300 0.253 0.000 0.447 35 R N 5.090 125.620 120.500 0.049 0.000 2.229 35 R HA 0.699 5.345 4.340 0.028 -0.289 0.332 35 R C -0.047 176.239 176.300 -0.023 0.000 0.989 35 R CA -2.171 53.936 56.100 0.013 0.000 0.842 35 R CB 1.955 32.247 30.300 -0.013 0.000 1.119 35 R HN -0.081 8.073 8.270 -0.013 0.108 0.456 36 L N 5.855 127.066 121.223 -0.020 0.000 2.667 36 L HA -0.276 4.004 4.340 -0.099 0.000 0.278 36 L C -0.292 176.526 176.870 -0.087 0.000 1.217 36 L CA 1.228 56.032 54.840 -0.060 0.000 0.935 36 L CB -0.707 41.341 42.059 -0.019 0.000 1.193 36 L HN -0.100 8.133 8.230 0.005 0.000 0.493 37 L N 5.651 126.745 121.223 -0.215 0.000 2.395 37 L HA -0.027 4.251 4.340 -0.102 0.000 0.269 37 L C 0.349 177.222 176.870 0.006 0.000 1.133 37 L CA 0.427 55.149 54.840 -0.197 0.000 0.812 37 L CB 0.991 42.712 42.059 -0.563 0.000 1.125 37 L HN -0.567 7.454 8.230 -0.348 0.000 0.452 38 L N -3.777 117.493 121.223 0.078 0.000 3.843 38 L HA -0.264 4.151 4.340 0.124 0.000 0.411 38 L C -1.105 175.823 176.870 0.096 0.000 1.205 38 L CA 0.845 55.762 54.840 0.128 0.000 0.945 38 L CB -2.423 39.762 42.059 0.210 0.000 1.929 38 L HN 0.250 8.520 8.230 0.067 0.000 0.934 39 V N -4.133 115.821 119.914 0.067 0.000 2.962 39 V HA 0.336 4.588 4.120 0.053 -0.100 0.313 39 V C -1.137 174.986 176.094 0.048 0.000 1.099 39 V CA -2.573 59.757 62.300 0.050 0.000 0.971 39 V CB 3.405 35.248 31.823 0.032 0.000 1.028 39 V HN -0.817 7.386 8.190 0.057 0.021 0.430 40 D N 2.425 122.851 120.400 0.043 0.000 2.964 40 D HA 0.440 5.217 4.640 0.041 -0.112 0.234 40 D C -1.079 175.237 176.300 0.027 0.000 1.223 40 D CA -1.149 52.878 54.000 0.044 0.000 0.889 40 D CB 4.044 44.883 40.800 0.065 0.000 1.609 40 D HN 0.014 8.407 8.370 0.039 0.000 0.523 41 T N 1.373 115.939 114.554 0.020 0.000 2.918 41 T HA 0.623 4.973 4.350 0.001 0.000 0.286 41 T C -2.172 172.537 174.700 0.014 0.000 1.026 41 T CA -3.500 58.606 62.100 0.010 0.000 1.031 41 T CB 0.511 69.385 68.868 0.010 0.000 1.046 41 T HN -0.373 7.952 8.240 0.020 -0.074 0.479 42 P HA 0.198 4.638 4.420 0.032 0.000 0.278 42 P C -1.471 175.844 177.300 0.025 0.000 1.238 42 P CA -0.209 62.906 63.100 0.024 0.000 0.794 42 P CB 0.609 32.323 31.700 0.023 0.000 0.955 43 E N 0.222 120.443 120.200 0.035 0.000 2.366 43 E HA 0.044 4.387 4.350 -0.012 0.000 0.266 43 E C 0.926 177.543 176.600 0.027 0.000 1.051 43 E CA 0.405 56.810 56.400 0.008 0.000 0.884 43 E CB 0.494 30.172 29.700 -0.036 0.000 1.006 43 E HN 0.104 8.499 8.360 0.058 0.000 0.417 44 T N -0.381 114.178 114.554 0.009 0.000 3.182 44 T HA 0.228 4.596 4.350 0.031 0.000 0.277 44 T C 0.602 175.310 174.700 0.014 0.000 1.013 44 T CA -0.227 61.885 62.100 0.020 0.000 0.900 44 T CB 0.644 69.522 68.868 0.017 0.000 1.098 44 T HN 0.003 8.237 8.240 -0.009 0.000 0.543 45 K N -1.025 119.375 120.400 0.000 0.000 2.412 45 K HA 0.113 4.437 4.320 0.007 0.000 0.202 45 K C 0.080 176.698 176.600 0.030 0.000 1.102 45 K CA -0.186 56.098 56.287 -0.005 0.000 1.027 45 K CB 0.297 32.772 32.500 -0.041 0.000 0.931 45 K HN -0.174 8.000 8.250 -0.018 0.065 0.557 46 H N 0.395 119.462 119.070 -0.006 0.000 2.321 46 H HA -0.117 4.436 4.556 -0.005 0.000 0.295 46 H C -0.840 174.483 175.328 -0.009 0.000 1.102 46 H CA 3.012 59.056 56.048 -0.007 0.000 1.266 46 H CB -1.544 28.214 29.762 -0.007 0.000 1.363 46 H HN -0.056 8.263 8.280 0.066 0.000 0.492 47 P HA 0.213 4.657 4.420 0.040 0.000 0.290 47 P C -1.048 176.274 177.300 0.036 0.000 1.276 47 P CA -0.520 62.612 63.100 0.054 0.000 0.808 47 P CB 0.658 32.373 31.700 0.025 0.000 0.966 48 K N 0.611 121.025 120.400 0.023 0.000 2.354 48 K HA 0.070 4.400 4.320 0.016 0.000 0.194 48 K C 1.175 177.779 176.600 0.005 0.000 1.038 48 K CA 0.432 56.728 56.287 0.015 0.000 1.052 48 K CB -0.193 32.316 32.500 0.015 0.000 0.861 48 K HN 0.155 8.417 8.250 0.020 0.000 0.535 49 K N -0.526 119.874 120.400 0.000 0.000 2.504 49 K HA 0.046 4.363 4.320 -0.005 0.000 0.199 49 K C -1.134 175.460 176.600 -0.010 0.000 1.028 49 K CA -0.521 55.762 56.287 -0.007 0.000 1.164 49 K CB -0.211 32.282 32.500 -0.012 0.000 0.877 49 K HN -0.146 8.064 8.250 0.001 0.041 0.508 50 G N -1.720 107.076 108.800 -0.007 0.000 2.879 50 G HA2 -0.347 3.610 3.960 -0.005 0.000 0.686 50 G HA3 -0.347 3.605 3.960 -0.013 0.000 0.686 50 G C -1.374 173.514 174.900 -0.020 0.000 1.115 50 G CA -0.580 44.513 45.100 -0.010 0.000 0.770 50 G HN -0.592 7.587 8.290 -0.001 0.110 0.601 51 V N 2.525 122.427 119.914 -0.020 0.000 2.470 51 V HA -0.154 3.943 4.120 -0.039 0.000 0.276 51 V C 0.846 176.898 176.094 -0.071 0.000 1.040 51 V CA 0.663 62.940 62.300 -0.039 0.000 1.008 51 V CB 0.023 31.832 31.823 -0.023 0.000 0.990 51 V HN 0.264 8.447 8.190 -0.011 0.000 0.477 52 E N 6.647 126.785 120.200 -0.104 0.000 2.460 52 E HA 0.072 4.355 4.350 -0.113 0.000 0.200 52 E C 0.286 176.729 176.600 -0.262 0.000 1.011 52 E CA 0.858 57.175 56.400 -0.139 0.000 0.912 52 E CB 0.129 29.763 29.700 -0.111 0.000 0.953 52 E HN 0.503 8.805 8.360 -0.097 0.000 0.494 53 K N -0.476 119.731 120.400 -0.323 0.000 2.103 53 K HA 0.001 3.843 4.320 -0.797 0.000 0.215 53 K C -0.087 175.889 176.600 -1.041 0.000 1.027 53 K CA 0.890 56.770 56.287 -0.678 0.000 0.953 53 K CB 1.033 33.283 32.500 -0.417 0.000 0.904 53 K HN -0.435 7.645 8.250 -0.216 0.041 0.454 54 Y N -3.283 116.983 120.300 -0.056 0.000 2.516 54 Y HA 0.275 4.797 4.550 -0.047 0.000 0.329 54 Y C 0.342 176.218 175.900 -0.041 0.000 1.095 54 Y CA -1.304 56.762 58.100 -0.057 0.000 1.213 54 Y CB 0.043 38.448 38.460 -0.092 0.000 1.109 54 Y HN -0.293 7.879 8.280 -0.181 0.000 0.630 55 G N 1.746 110.585 108.800 0.065 0.000 2.572 55 G HA2 -0.004 3.983 3.960 0.046 0.000 0.214 55 G HA3 -0.004 3.970 3.960 0.024 0.000 0.214 55 G C -1.001 173.932 174.900 0.055 0.000 1.246 55 G CA 0.195 45.322 45.100 0.046 0.000 0.835 55 G HN 0.314 8.617 8.290 0.022 0.000 0.551 56 P HA 0.128 4.574 4.420 0.043 0.000 0.226 56 P C -1.643 175.697 177.300 0.067 0.000 1.783 56 P CA -0.146 62.983 63.100 0.049 0.000 0.980 56 P CB -1.729 29.993 31.700 0.036 0.000 1.967 57 E N 2.082 122.326 120.200 0.074 0.000 2.905 57 E HA 0.062 4.459 4.350 0.080 0.000 0.197 57 E C 0.808 177.452 176.600 0.074 0.000 1.016 57 E CA 1.192 57.636 56.400 0.073 0.000 1.307 57 E CB 1.003 30.744 29.700 0.069 0.000 1.255 57 E HN 0.029 8.372 8.360 0.068 0.058 0.527 58 A N -0.232 122.618 122.820 0.049 0.000 1.969 58 A HA -0.130 4.233 4.320 0.072 0.000 0.218 58 A C 1.621 179.279 177.584 0.122 0.000 1.169 58 A CA 3.000 55.078 52.037 0.069 0.000 0.635 58 A CB -0.643 18.370 19.000 0.021 0.000 0.810 58 A HN 0.294 8.466 8.150 0.037 0.000 0.445 59 S N -1.351 114.397 115.700 0.082 0.000 2.387 59 S HA -0.335 4.173 4.470 0.062 0.000 0.226 59 S C 1.459 176.098 174.600 0.066 0.000 1.026 59 S CA 2.852 61.091 58.200 0.065 0.000 0.972 59 S CB -0.649 62.576 63.200 0.042 0.000 0.814 59 S HN 0.237 8.568 8.310 0.065 0.018 0.477 60 A N 1.746 124.613 122.820 0.079 0.000 1.929 60 A HA -0.173 4.167 4.320 0.032 0.000 0.216 60 A C 1.793 179.423 177.584 0.076 0.000 1.176 60 A CA 2.511 54.586 52.037 0.064 0.000 0.628 60 A CB -0.553 18.488 19.000 0.068 0.000 0.816 60 A HN -0.188 7.930 8.150 0.084 0.083 0.444 61 F N -2.103 117.839 119.950 -0.014 0.000 2.407 61 F HA -0.277 4.239 4.527 -0.018 0.000 0.299 61 F C 1.306 177.093 175.800 -0.023 0.000 1.097 61 F CA 2.922 60.910 58.000 -0.020 0.000 1.422 61 F CB 0.340 39.324 39.000 -0.028 0.000 1.067 61 F HN -0.076 8.379 8.300 0.259 0.000 0.539 62 T N 2.927 117.514 114.554 0.056 0.000 2.851 62 T HA -0.330 3.978 4.350 -0.069 0.000 0.262 62 T C 1.247 175.873 174.700 -0.123 0.000 1.043 62 T CA 5.333 67.414 62.100 -0.031 0.000 1.140 62 T CB -0.081 68.822 68.868 0.058 0.000 0.872 62 T HN -0.242 7.942 8.240 0.151 0.146 0.446 63 K N 0.732 121.085 120.400 -0.079 0.000 2.228 63 K HA -0.185 4.092 4.320 -0.071 0.000 0.202 63 K C 2.116 178.645 176.600 -0.119 0.000 1.051 63 K CA 2.563 58.803 56.287 -0.077 0.000 0.960 63 K CB 0.069 32.547 32.500 -0.036 0.000 0.743 63 K HN -0.376 7.852 8.250 -0.036 0.000 0.458 64 K N -0.456 119.846 120.400 -0.164 0.000 2.076 64 K HA -0.207 4.041 4.320 -0.119 0.000 0.204 64 K C 2.182 178.620 176.600 -0.269 0.000 1.051 64 K CA 3.050 59.229 56.287 -0.179 0.000 0.949 64 K CB 0.059 32.466 32.500 -0.155 0.000 0.726 64 K HN -0.282 7.846 8.250 -0.162 0.025 0.443 65 M N -0.252 119.064 119.600 -0.473 0.000 2.319 65 M HA -0.213 4.033 4.480 -0.390 0.000 0.265 65 M C 1.520 177.657 176.300 -0.272 0.000 1.068 65 M CA 2.772 57.779 55.300 -0.489 0.000 1.118 65 M CB 0.212 32.271 32.600 -0.902 0.000 1.395 65 M HN -0.429 7.397 8.290 -0.595 0.108 0.435 66 V N -5.800 113.980 119.914 -0.223 0.000 2.725 66 V HA -0.175 3.865 4.120 -0.133 0.000 0.247 66 V C 0.975 177.006 176.094 -0.104 0.000 1.058 66 V CA 2.846 65.062 62.300 -0.140 0.000 1.080 66 V CB 0.086 31.839 31.823 -0.116 0.000 0.713 66 V HN -0.633 7.386 8.190 -0.246 0.023 0.465 67 E N -2.034 118.105 120.200 -0.102 0.000 2.152 67 E HA -0.201 4.115 4.350 -0.056 0.000 0.192 67 E C 0.924 177.484 176.600 -0.067 0.000 0.983 67 E CA 2.062 58.419 56.400 -0.071 0.000 0.818 67 E CB 0.470 30.133 29.700 -0.062 0.000 0.758 67 E HN -0.361 7.823 8.360 -0.125 0.101 0.467 68 N N -2.321 116.328 118.700 -0.085 0.000 2.349 68 N HA -0.017 4.692 4.740 -0.051 0.000 0.180 68 N C -0.419 175.054 175.510 -0.062 0.000 1.024 68 N CA 0.685 53.694 53.050 -0.068 0.000 0.869 68 N CB 0.969 39.410 38.487 -0.077 0.000 1.022 68 N HN -0.586 7.709 8.380 -0.113 0.018 0.433 69 A N 0.971 123.744 122.820 -0.079 0.000 2.509 69 A HA -0.199 4.489 4.320 -0.047 -0.396 0.282 69 A C 0.460 178.018 177.584 -0.044 0.000 1.159 69 A CA 0.936 52.937 52.037 -0.060 0.000 0.863 69 A CB -1.081 17.875 19.000 -0.073 0.000 1.029 69 A HN -0.528 7.454 8.150 -0.109 0.103 0.542 70 K N 2.805 123.187 120.400 -0.030 0.000 2.148 70 K HA -0.198 4.108 4.320 -0.024 0.000 0.204 70 K C 0.961 177.552 176.600 -0.016 0.000 1.050 70 K CA 2.104 58.378 56.287 -0.022 0.000 0.942 70 K CB 0.077 32.568 32.500 -0.015 0.000 0.724 70 K HN -0.036 8.197 8.250 -0.027 0.000 0.446 71 K N -0.183 120.209 120.400 -0.013 0.000 2.231 71 K HA 0.153 4.470 4.320 -0.004 0.000 0.255 71 K C -1.827 174.769 176.600 -0.006 0.000 1.108 71 K CA -0.807 55.477 56.287 -0.006 0.000 0.997 71 K CB -0.809 31.691 32.500 0.000 0.000 1.549 71 K HN -0.744 7.484 8.250 -0.014 0.014 0.419 72 I N 6.506 127.065 120.570 -0.018 0.000 2.307 72 I HA 0.241 4.581 4.170 -0.018 -0.181 0.289 72 I C -1.183 174.916 176.117 -0.031 0.000 1.021 72 I CA -0.646 60.634 61.300 -0.033 0.000 1.224 72 I CB 0.951 38.909 38.000 -0.070 0.000 1.376 72 I HN -0.110 8.089 8.210 -0.019 0.000 0.470 73 E N 7.022 127.225 120.200 0.006 0.000 2.207 73 E HA 0.812 5.287 4.350 -0.025 -0.140 0.270 73 E C -1.012 175.591 176.600 0.005 0.000 0.927 73 E CA -2.172 54.228 56.400 0.001 0.000 0.799 73 E CB 3.609 33.311 29.700 0.003 0.000 1.172 73 E HN -0.219 8.174 8.360 0.054 0.000 0.404 74 V N -4.604 115.253 119.914 -0.095 0.000 2.769 74 V HA 0.810 5.031 4.120 -0.096 -0.158 0.312 74 V C -1.836 174.213 176.094 -0.074 0.000 1.061 74 V CA -2.862 59.325 62.300 -0.187 0.000 0.931 74 V CB 3.302 34.796 31.823 -0.548 0.000 1.010 74 V HN 0.388 8.517 8.190 -0.103 0.000 0.433 75 E N 3.287 123.488 120.200 0.001 0.000 2.316 75 E HA 0.404 4.836 4.350 0.138 0.000 0.254 75 E C -1.486 175.186 176.600 0.120 0.000 0.902 75 E CA -1.788 54.693 56.400 0.136 0.000 0.801 75 E CB 3.720 33.582 29.700 0.268 0.000 1.270 75 E HN -0.142 8.212 8.360 -0.011 0.000 0.414 76 F N 4.802 124.862 119.950 0.183 0.000 2.471 76 F HA -0.036 4.565 4.527 0.123 0.000 0.353 76 F C 0.787 176.718 175.800 0.219 0.000 1.113 76 F CA 1.326 59.423 58.000 0.162 0.000 1.262 76 F CB 0.755 39.829 39.000 0.124 0.000 1.146 76 F HN 0.364 8.902 8.300 0.397 0.000 0.578 77 D N 2.408 123.047 120.400 0.399 0.000 2.329 77 D HA 0.113 4.989 4.640 0.394 0.000 0.246 77 D C 1.017 177.478 176.300 0.269 0.000 1.111 77 D CA -0.792 53.434 54.000 0.377 0.000 0.941 77 D CB 2.384 43.436 40.800 0.421 0.000 1.169 77 D HN 0.220 8.781 8.370 0.320 0.000 0.441 78 K N 1.459 121.986 120.400 0.212 0.000 2.360 78 K HA -0.265 4.142 4.320 0.145 0.000 0.201 78 K C 0.665 177.345 176.600 0.133 0.000 1.046 78 K CA 1.572 57.950 56.287 0.151 0.000 0.940 78 K CB -0.372 32.198 32.500 0.117 0.000 0.748 78 K HN 0.403 8.781 8.250 0.213 0.000 0.465 79 G N -0.704 108.187 108.800 0.151 0.000 2.466 79 G HA2 -0.110 3.912 3.960 0.104 0.000 0.279 79 G HA3 -0.110 3.930 3.960 0.133 0.000 0.279 79 G C -0.968 173.996 174.900 0.107 0.000 1.410 79 G CA -1.497 43.677 45.100 0.123 0.000 1.065 79 G HN -0.456 7.885 8.290 0.184 0.060 0.547 80 Q N -2.065 117.787 119.800 0.086 0.000 3.067 80 Q HA -0.280 4.084 4.340 0.041 0.000 0.206 80 Q C -0.490 175.555 176.000 0.075 0.000 1.160 80 Q CA 2.085 57.923 55.803 0.059 0.000 1.181 80 Q CB 0.768 29.533 28.738 0.044 0.000 1.354 80 Q HN 0.177 8.498 8.270 0.085 0.000 0.675 81 R N -4.266 116.250 120.500 0.026 0.000 2.350 81 R HA 0.078 4.495 4.340 0.127 0.000 0.199 81 R C -1.506 174.810 176.300 0.025 0.000 0.876 81 R CA 1.032 57.125 56.100 -0.011 0.000 1.062 81 R CB 2.079 32.246 30.300 -0.221 0.000 1.263 81 R HN 0.242 8.514 8.270 0.003 0.000 0.641 82 T N -5.203 109.347 114.554 -0.005 0.000 2.861 82 T HA 0.770 5.393 4.350 0.010 -0.266 0.287 82 T C -0.433 174.275 174.700 0.013 0.000 1.003 82 T CA -2.399 59.699 62.100 -0.003 0.000 0.977 82 T CB 2.235 71.081 68.868 -0.036 0.000 0.996 82 T HN -0.660 7.571 8.240 -0.016 0.000 0.448 83 D N 3.635 124.052 120.400 0.028 0.000 2.181 83 D HA -0.063 4.599 4.640 0.037 0.000 0.262 83 D C 0.867 177.203 176.300 0.059 0.000 1.222 83 D CA -0.195 53.834 54.000 0.048 0.000 0.993 83 D CB 1.214 42.053 40.800 0.065 0.000 1.160 83 D HN 0.103 8.487 8.370 0.023 0.000 0.528 84 K N -1.721 118.747 120.400 0.112 0.000 2.361 84 K HA -0.102 4.219 4.320 0.001 0.000 0.196 84 K C 0.609 177.220 176.600 0.018 0.000 1.039 84 K CA 1.007 57.332 56.287 0.064 0.000 1.001 84 K CB 0.171 32.719 32.500 0.080 0.000 0.795 84 K HN 0.105 8.446 8.250 0.152 0.000 0.495 85 Y N -1.299 118.983 120.300 -0.029 0.000 2.485 85 Y HA 0.044 4.579 4.550 -0.024 0.000 0.260 85 Y C -0.664 175.218 175.900 -0.030 0.000 1.173 85 Y CA -0.837 57.247 58.100 -0.026 0.000 1.252 85 Y CB 0.015 38.461 38.460 -0.023 0.000 1.123 85 Y HN -0.590 7.867 8.280 0.362 0.040 0.524 86 G N -1.524 107.322 108.800 0.076 0.000 2.171 86 G HA2 -0.381 3.575 3.960 -0.007 0.000 0.238 86 G HA3 -0.381 3.585 3.960 0.010 0.000 0.238 86 G C -0.953 173.949 174.900 0.005 0.000 1.039 86 G CA -0.070 45.041 45.100 0.018 0.000 0.759 86 G HN -0.611 7.653 8.290 0.074 0.070 0.501 87 R N -1.997 118.513 120.500 0.017 0.000 2.404 87 R HA 0.135 4.443 4.340 -0.054 0.000 0.291 87 R C -0.139 176.110 176.300 -0.084 0.000 1.025 87 R CA -2.617 53.463 56.100 -0.032 0.000 0.991 87 R CB 0.596 30.895 30.300 -0.001 0.000 1.053 87 R HN -0.466 7.835 8.270 0.052 0.000 0.479 88 G N 1.516 110.177 108.800 -0.232 0.000 2.605 88 G HA2 0.110 4.188 3.960 -0.025 0.000 0.301 88 G HA3 0.110 3.653 3.960 -0.822 -0.077 0.301 88 G C -1.127 173.746 174.900 -0.045 0.000 0.881 88 G CA -0.254 44.696 45.100 -0.251 0.000 1.553 88 G HN 0.086 8.086 8.290 -0.298 0.112 0.483 89 L N 6.242 127.513 121.223 0.081 0.000 2.515 89 L HA -0.087 4.214 4.340 -0.065 0.000 0.281 89 L C -1.064 175.769 176.870 -0.063 0.000 1.131 89 L CA 0.499 55.342 54.840 0.005 0.000 0.905 89 L CB -1.546 40.538 42.059 0.042 0.000 1.246 89 L HN -0.421 7.884 8.230 0.124 0.000 0.463 90 A N 3.206 125.832 122.820 -0.324 0.000 2.588 90 A HA 0.249 4.241 4.320 -0.547 0.000 0.309 90 A C -2.737 174.407 177.584 -0.733 0.000 1.173 90 A CA -0.484 51.207 52.037 -0.577 0.000 0.631 90 A CB 2.702 21.133 19.000 -0.948 0.000 1.364 90 A HN -0.451 7.533 8.150 -0.276 0.000 0.526 91 Y N -3.901 116.293 120.300 -0.176 0.000 2.429 91 Y HA 0.208 4.624 4.550 -0.223 0.000 0.342 91 Y C -1.369 174.333 175.900 -0.331 0.000 1.004 91 Y CA -0.955 56.999 58.100 -0.244 0.000 1.075 91 Y CB 2.904 41.204 38.460 -0.267 0.000 1.214 91 Y HN -0.448 7.752 8.280 -0.133 0.000 0.455 92 I N -1.152 119.244 120.570 -0.290 0.000 2.577 92 I HA 0.319 4.365 4.170 -0.207 0.000 0.305 92 I C -0.440 175.369 176.117 -0.513 0.000 0.986 92 I CA -2.787 58.337 61.300 -0.295 0.000 1.189 92 I CB 1.593 39.460 38.000 -0.222 0.000 1.355 92 I HN -0.090 8.147 8.210 -0.257 -0.181 0.476 93 Y N 2.385 122.627 120.300 -0.097 0.000 2.488 93 Y HA 0.324 5.073 4.550 -0.053 -0.231 0.330 93 Y C -1.423 174.437 175.900 -0.067 0.000 1.013 93 Y CA -1.499 56.560 58.100 -0.069 0.000 1.304 93 Y CB 1.535 39.954 38.460 -0.068 0.000 1.098 93 Y HN 0.119 8.407 8.280 0.014 0.000 0.498 94 A N 3.362 126.198 122.820 0.026 0.000 2.302 94 A HA 0.094 4.403 4.320 -0.018 0.000 0.295 94 A C -0.442 177.155 177.584 0.022 0.000 1.235 94 A CA -0.372 51.661 52.037 -0.008 0.000 0.876 94 A CB 0.178 19.137 19.000 -0.067 0.000 1.133 94 A HN 0.391 8.531 8.150 -0.017 0.000 0.533 95 D N 3.981 124.392 120.400 0.018 0.000 2.800 95 D HA -0.342 4.305 4.640 0.011 0.000 0.232 95 D C 0.077 176.404 176.300 0.044 0.000 1.137 95 D CA 1.099 55.111 54.000 0.020 0.000 0.718 95 D CB -1.439 39.367 40.800 0.008 0.000 1.084 95 D HN 0.347 8.722 8.370 0.009 0.000 0.432 96 G N -5.503 103.339 108.800 0.070 0.000 2.155 96 G HA2 -0.556 3.437 3.960 0.056 0.000 0.257 96 G HA3 -0.556 3.426 3.960 0.038 0.000 0.257 96 G C -0.941 174.049 174.900 0.149 0.000 0.983 96 G CA 0.416 45.563 45.100 0.077 0.000 0.676 96 G HN 0.118 8.445 8.290 0.075 0.008 0.528 97 K N 0.629 121.123 120.400 0.157 0.000 2.206 97 K HA 0.291 4.694 4.320 0.139 0.000 0.264 97 K C -0.869 175.793 176.600 0.103 0.000 0.967 97 K CA -2.021 54.347 56.287 0.135 0.000 0.844 97 K CB 1.101 33.651 32.500 0.083 0.000 1.099 97 K HN -0.359 7.763 8.250 0.124 0.203 0.441 98 M N 7.295 126.915 119.600 0.032 0.000 2.720 98 M HA -0.181 3.888 4.480 -0.942 -0.154 0.328 98 M C 0.839 177.012 176.300 -0.212 0.000 1.682 98 M CA 0.003 55.094 55.300 -0.348 0.000 1.381 98 M CB -0.943 31.491 32.600 -0.277 0.000 1.868 98 M HN 0.745 9.093 8.290 0.096 0.000 0.459 99 V N 8.050 127.834 119.914 -0.217 0.000 2.313 99 V HA -0.621 3.552 4.120 0.089 0.000 0.253 99 V C 1.297 177.383 176.094 -0.013 0.000 1.070 99 V CA 4.669 66.948 62.300 -0.035 0.000 1.057 99 V CB -0.590 31.194 31.823 -0.065 0.000 0.653 99 V HN 0.211 8.100 8.190 -0.341 0.096 0.450 100 N N -1.840 116.804 118.700 -0.094 0.000 2.120 100 N HA -0.355 4.379 4.740 -0.010 0.000 0.188 100 N C 1.845 177.331 175.510 -0.040 0.000 1.024 100 N CA 3.137 56.164 53.050 -0.038 0.000 0.852 100 N CB -0.855 37.631 38.487 -0.001 0.000 1.003 100 N HN 0.013 8.274 8.380 -0.192 0.003 0.424 101 E N 0.085 120.244 120.200 -0.069 0.000 2.409 101 E HA -0.228 4.105 4.350 -0.028 0.000 0.198 101 E C 1.414 177.991 176.600 -0.039 0.000 1.024 101 E CA 2.238 58.612 56.400 -0.044 0.000 0.861 101 E CB -0.291 29.383 29.700 -0.044 0.000 0.788 101 E HN -0.586 7.620 8.360 -0.125 0.079 0.521 102 A N 0.384 123.183 122.820 -0.034 0.000 1.871 102 A HA -0.179 4.109 4.320 -0.054 0.000 0.211 102 A C 1.577 179.016 177.584 -0.241 0.000 1.207 102 A CA 3.033 55.032 52.037 -0.063 0.000 0.620 102 A CB -0.304 18.770 19.000 0.123 0.000 0.860 102 A HN -0.114 7.832 8.150 -0.021 0.192 0.450 103 L N -2.330 118.753 121.223 -0.234 0.000 2.191 103 L HA -0.387 3.606 4.340 -0.579 0.000 0.212 103 L C 1.976 178.739 176.870 -0.178 0.000 1.103 103 L CA 3.090 57.743 54.840 -0.312 0.000 0.769 103 L CB 0.017 41.990 42.059 -0.144 0.000 0.908 103 L HN -0.267 7.910 8.230 -0.089 0.000 0.438 104 V N -1.481 118.379 119.914 -0.090 0.000 2.446 104 V HA -0.234 4.088 4.120 0.003 -0.200 0.244 104 V C 2.773 178.863 176.094 -0.006 0.000 1.039 104 V CA 3.530 65.818 62.300 -0.020 0.000 1.045 104 V CB -0.006 31.821 31.823 0.005 0.000 0.681 104 V HN -0.269 7.851 8.190 -0.079 0.023 0.459 105 R N -1.815 118.661 120.500 -0.041 0.000 2.280 105 R HA -0.186 4.319 4.340 0.000 -0.165 0.207 105 R C 1.124 177.394 176.300 -0.049 0.000 1.043 105 R CA 1.854 57.938 56.100 -0.028 0.000 1.006 105 R CB -0.377 29.903 30.300 -0.033 0.000 0.885 105 R HN -0.712 7.523 8.270 -0.059 0.000 0.467 106 Q N -3.525 116.203 119.800 -0.121 0.000 2.408 106 Q HA -0.049 4.213 4.340 -0.131 0.000 0.205 106 Q C 0.332 176.243 176.000 -0.148 0.000 0.919 106 Q CA 0.230 55.928 55.803 -0.175 0.000 0.932 106 Q CB 0.899 29.425 28.738 -0.353 0.000 1.058 106 Q HN -0.521 7.483 8.270 -0.151 0.176 0.517 107 G N -1.814 106.940 108.800 -0.078 0.000 2.171 107 G HA2 -0.396 3.639 3.960 0.125 0.000 0.238 107 G HA3 -0.396 3.471 3.960 -0.155 0.000 0.238 107 G C -0.842 173.851 174.900 -0.344 0.000 1.039 107 G CA 0.473 45.502 45.100 -0.118 0.000 0.759 107 G HN -0.440 7.665 8.290 -0.039 0.161 0.501 108 L N -3.413 117.653 121.223 -0.261 0.000 2.966 108 L HA 0.361 4.495 4.340 -0.345 0.000 0.262 108 L C -2.310 174.463 176.870 -0.161 0.000 1.165 108 L CA -0.849 53.829 54.840 -0.270 0.000 0.978 108 L CB 0.638 42.534 42.059 -0.272 0.000 1.337 108 L HN -0.387 7.726 8.230 -0.195 0.000 0.563 109 A N -2.993 119.763 122.820 -0.106 0.000 2.589 109 A HA 0.453 4.836 4.320 -0.038 -0.086 0.296 109 A C -2.282 175.321 177.584 0.031 0.000 1.062 109 A CA -0.561 51.454 52.037 -0.037 0.000 0.686 109 A CB 2.886 21.868 19.000 -0.030 0.000 1.282 109 A HN -0.799 7.294 8.150 -0.095 0.000 0.404 110 K N 0.971 121.404 120.400 0.055 0.000 2.156 110 K HA 0.337 4.748 4.320 0.153 0.000 0.250 110 K C -0.977 175.663 176.600 0.066 0.000 0.955 110 K CA -1.789 54.561 56.287 0.105 0.000 0.855 110 K CB 2.671 35.247 32.500 0.127 0.000 1.101 110 K HN -0.174 8.097 8.250 0.036 0.000 0.434 111 V N 2.293 122.239 119.914 0.053 0.000 2.493 111 V HA -0.247 4.090 4.120 0.049 -0.188 0.292 111 V C 0.445 176.556 176.094 0.028 0.000 1.016 111 V CA 0.959 63.280 62.300 0.035 0.000 1.097 111 V CB 0.113 31.942 31.823 0.010 0.000 0.947 111 V HN -0.017 8.362 8.190 0.060 -0.153 0.479 112 A N 6.460 129.317 122.820 0.061 0.000 2.386 112 A HA -0.070 4.548 4.320 0.112 -0.231 0.246 112 A C -0.138 177.508 177.584 0.103 0.000 1.089 112 A CA -0.106 51.994 52.037 0.105 0.000 0.790 112 A CB 0.975 20.053 19.000 0.129 0.000 1.042 112 A HN -0.373 7.754 8.150 0.069 0.065 0.497 113 Y N 0.126 120.465 120.300 0.065 0.000 2.986 113 Y HA -0.275 4.242 4.550 -0.054 0.000 0.342 113 Y C -0.123 175.744 175.900 -0.055 0.000 1.275 113 Y CA 2.061 60.161 58.100 -0.000 0.000 1.527 113 Y CB 0.655 39.196 38.460 0.136 0.000 1.296 113 Y HN 0.159 8.683 8.280 0.406 0.000 0.628 114 V N 4.954 124.794 119.914 -0.125 0.000 2.350 114 V HA 0.018 4.162 4.120 0.039 0.000 0.276 114 V C -1.171 174.755 176.094 -0.280 0.000 1.028 114 V CA 0.080 62.320 62.300 -0.100 0.000 0.860 114 V CB 0.521 32.285 31.823 -0.100 0.000 0.990 114 V HN -0.040 7.994 8.190 -0.259 0.000 0.453 115 Y N 7.378 127.754 120.300 0.126 0.000 2.326 115 Y HA 0.129 4.742 4.550 0.104 0.000 0.329 115 Y C -1.094 174.856 175.900 0.084 0.000 0.973 115 Y CA -1.337 56.825 58.100 0.103 0.000 1.162 115 Y CB 2.311 40.825 38.460 0.091 0.000 1.147 115 Y HN 0.280 8.690 8.280 0.218 0.000 0.456 116 K N 5.071 125.594 120.400 0.205 0.000 2.397 116 K HA -0.027 4.415 4.320 0.126 -0.046 0.265 116 K C -0.737 175.952 176.600 0.148 0.000 0.982 116 K CA -0.321 56.053 56.287 0.144 0.000 0.931 116 K CB -0.692 31.872 32.500 0.106 0.000 0.943 116 K HN 0.338 8.698 8.250 0.184 0.000 0.501 117 P HA -0.013 4.462 4.420 0.092 0.000 0.245 117 P C -0.880 176.493 177.300 0.122 0.000 1.206 117 P CA 0.139 63.301 63.100 0.104 0.000 0.781 117 P CB 0.426 32.179 31.700 0.088 0.000 0.994 118 N N 2.309 121.097 118.700 0.147 0.000 2.380 118 N HA -0.349 4.669 4.740 0.197 -0.159 0.292 118 N C -1.183 174.430 175.510 0.172 0.000 1.302 118 N CA 1.447 54.605 53.050 0.179 0.000 1.007 118 N CB -0.797 37.799 38.487 0.181 0.000 1.408 118 N HN -0.379 8.032 8.380 0.148 0.059 0.487 119 N N 0.861 119.653 118.700 0.153 0.000 2.471 119 N HA 0.143 4.956 4.740 0.121 0.000 0.264 119 N C 0.142 175.692 175.510 0.067 0.000 1.493 119 N CA -0.259 52.854 53.050 0.106 0.000 0.932 119 N CB 2.076 40.602 38.487 0.065 0.000 1.405 119 N HN -0.072 8.401 8.380 0.155 0.000 0.505 120 T N 3.451 118.059 114.554 0.090 0.000 2.671 120 T HA -0.085 4.227 4.350 -0.063 0.000 0.250 120 T C 0.996 175.589 174.700 -0.178 0.000 1.068 120 T CA 3.022 65.097 62.100 -0.042 0.000 1.177 120 T CB 0.064 68.934 68.868 0.004 0.000 0.876 120 T HN -0.546 7.953 8.240 0.186 -0.146 0.405 121 H N 2.320 121.303 119.070 -0.146 0.000 2.794 121 H HA 0.180 4.662 4.556 -0.124 0.000 0.256 121 H C -0.401 174.888 175.328 -0.065 0.000 1.637 121 H CA -0.143 55.804 56.048 -0.167 0.000 1.222 121 H CB -1.348 28.195 29.762 -0.365 0.000 1.545 121 H HN 0.131 8.414 8.280 0.006 0.000 0.518 122 E N 1.303 121.517 120.200 0.025 0.000 2.038 122 E HA -0.171 4.216 4.350 0.063 0.000 0.190 122 E C 1.218 177.820 176.600 0.003 0.000 0.967 122 E CA 2.577 58.996 56.400 0.033 0.000 0.816 122 E CB 0.165 29.878 29.700 0.021 0.000 0.784 122 E HN -0.390 7.866 8.360 -0.025 0.089 0.456 123 Q N -0.777 119.011 119.800 -0.021 0.000 2.217 123 Q HA -0.322 4.001 4.340 -0.029 0.000 0.209 123 Q C 2.569 178.557 176.000 -0.019 0.000 0.988 123 Q CA 3.242 59.028 55.803 -0.028 0.000 0.878 123 Q CB -0.696 28.018 28.738 -0.039 0.000 0.909 123 Q HN 0.357 8.609 8.270 -0.030 0.000 0.424 124 L N -1.622 119.597 121.223 -0.007 0.000 2.056 124 L HA -0.247 4.096 4.340 0.004 0.000 0.207 124 L C 1.123 178.004 176.870 0.018 0.000 1.078 124 L CA 3.100 57.950 54.840 0.017 0.000 0.749 124 L CB -0.116 41.988 42.059 0.075 0.000 0.901 124 L HN -0.186 8.015 8.230 -0.017 0.018 0.433 125 L N -2.567 118.671 121.223 0.026 0.000 2.201 125 L HA -0.400 3.950 4.340 0.016 0.000 0.212 125 L C 2.354 179.222 176.870 -0.004 0.000 1.105 125 L CA 2.531 57.382 54.840 0.019 0.000 0.775 125 L CB -0.645 41.438 42.059 0.040 0.000 0.913 125 L HN -0.445 7.713 8.230 0.036 0.094 0.440 126 R N -0.541 119.949 120.500 -0.016 0.000 2.115 126 R HA -0.224 4.088 4.340 -0.046 0.000 0.226 126 R C 2.288 178.557 176.300 -0.051 0.000 1.100 126 R CA 3.165 59.241 56.100 -0.040 0.000 0.980 126 R CB -0.322 29.951 30.300 -0.045 0.000 0.875 126 R HN -0.122 7.999 8.270 -0.011 0.142 0.445 127 K N 0.016 120.393 120.400 -0.038 0.000 2.062 127 K HA -0.259 4.028 4.320 -0.054 0.000 0.205 127 K C 2.454 179.027 176.600 -0.044 0.000 1.051 127 K CA 3.409 59.670 56.287 -0.043 0.000 0.941 127 K CB -0.158 32.325 32.500 -0.029 0.000 0.719 127 K HN -0.464 7.677 8.250 -0.027 0.093 0.440 128 S N -0.333 115.350 115.700 -0.029 0.000 2.368 128 S HA -0.353 4.102 4.470 -0.025 0.000 0.225 128 S C 1.204 175.784 174.600 -0.033 0.000 1.030 128 S CA 4.690 62.875 58.200 -0.024 0.000 0.999 128 S CB -0.003 63.191 63.200 -0.011 0.000 0.844 128 S HN -0.461 7.837 8.310 -0.019 0.000 0.459 129 E N 2.375 122.552 120.200 -0.038 0.000 2.110 129 E HA -0.305 4.057 4.350 0.019 0.000 0.193 129 E C 1.565 178.054 176.600 -0.186 0.000 0.988 129 E CA 2.838 59.204 56.400 -0.056 0.000 0.804 129 E CB 0.034 29.704 29.700 -0.049 0.000 0.745 129 E HN -0.502 7.839 8.360 -0.032 0.000 0.458 130 A N -1.102 121.619 122.820 -0.166 0.000 1.969 130 A HA -0.219 3.926 4.320 -0.293 0.000 0.218 130 A C 2.263 179.735 177.584 -0.185 0.000 1.169 130 A CA 2.877 54.789 52.037 -0.207 0.000 0.635 130 A CB -0.871 18.044 19.000 -0.142 0.000 0.810 130 A HN -0.447 7.536 8.150 -0.116 0.097 0.445 131 Q N -0.687 119.042 119.800 -0.118 0.000 2.050 131 Q HA -0.332 3.961 4.340 -0.078 0.000 0.202 131 Q C 2.331 178.287 176.000 -0.073 0.000 0.980 131 Q CA 3.012 58.767 55.803 -0.079 0.000 0.840 131 Q CB 0.019 28.730 28.738 -0.044 0.000 0.898 131 Q HN -0.362 7.747 8.270 -0.096 0.104 0.424 132 A N -1.415 121.376 122.820 -0.049 0.000 1.940 132 A HA -0.307 4.078 4.320 0.108 0.000 0.219 132 A C 2.096 179.655 177.584 -0.042 0.000 1.176 132 A CA 3.270 55.358 52.037 0.085 0.000 0.631 132 A CB -0.623 18.556 19.000 0.298 0.000 0.814 132 A HN -0.296 7.825 8.150 -0.048 0.000 0.446 133 K N -5.048 115.020 120.400 -0.553 0.000 2.288 133 K HA -0.174 3.617 4.320 -0.882 0.000 0.201 133 K C 1.664 178.104 176.600 -0.267 0.000 1.048 133 K CA 2.043 57.868 56.287 -0.770 0.000 0.956 133 K CB 0.000 31.895 32.500 -1.010 0.000 0.746 133 K HN -0.557 7.305 8.250 -0.512 0.081 0.461 134 K N -1.822 118.471 120.400 -0.178 0.000 2.400 134 K HA -0.050 4.213 4.320 -0.094 0.000 0.194 134 K C 1.117 177.696 176.600 -0.035 0.000 1.033 134 K CA 0.796 57.027 56.287 -0.094 0.000 1.021 134 K CB 0.225 32.673 32.500 -0.086 0.000 0.808 134 K HN -0.333 7.629 8.250 -0.192 0.172 0.505 135 E N -3.167 117.030 120.200 -0.005 0.000 2.473 135 E HA 0.011 4.369 4.350 0.014 0.000 0.204 135 E C -0.815 175.826 176.600 0.068 0.000 0.994 135 E CA -0.100 56.317 56.400 0.027 0.000 0.945 135 E CB 0.890 30.606 29.700 0.027 0.000 0.990 135 E HN -0.504 7.673 8.360 -0.013 0.175 0.493 136 K N -4.102 116.371 120.400 0.122 0.000 3.353 136 K HA -0.451 4.140 4.320 0.297 -0.093 0.272 136 K C -1.816 174.878 176.600 0.157 0.000 1.071 136 K CA 0.383 56.781 56.287 0.184 0.000 0.789 136 K CB -3.171 29.394 32.500 0.109 0.000 1.325 136 K HN -0.386 7.823 8.250 0.106 0.105 0.464 137 L N -1.317 120.025 121.223 0.198 0.000 2.265 137 L HA 0.029 4.374 4.340 0.009 0.000 0.288 137 L C 0.523 177.304 176.870 -0.149 0.000 1.058 137 L CA -0.257 54.604 54.840 0.035 0.000 0.809 137 L CB 0.546 42.629 42.059 0.040 0.000 1.179 137 L HN -0.805 7.641 8.230 0.361 0.000 0.429 138 N N 2.157 120.734 118.700 -0.203 0.000 2.255 138 N HA -0.500 4.107 4.740 -0.220 0.000 0.167 138 N C 2.005 177.392 175.510 -0.205 0.000 0.511 138 N CA 3.357 56.116 53.050 -0.485 0.000 1.462 138 N CB -1.626 36.160 38.487 -1.168 0.000 1.370 138 N HN 0.574 8.893 8.380 -0.101 0.000 0.407 139 I N -2.670 117.613 120.570 -0.478 0.000 2.286 139 I HA -0.185 3.996 4.170 0.018 0.000 0.248 139 I C 1.068 177.002 176.117 -0.304 0.000 1.115 139 I CA 2.824 63.898 61.300 -0.376 0.000 1.392 139 I CB -0.588 36.919 38.000 -0.821 0.000 1.065 139 I HN -0.070 7.659 8.210 -0.802 0.000 0.418 140 W N -2.233 119.066 121.300 -0.001 0.000 2.961 140 W HA -0.081 4.581 4.660 0.003 0.000 0.240 140 W C 0.639 177.164 176.519 0.010 0.000 1.305 140 W CA -0.984 56.359 57.345 -0.004 0.000 1.465 140 W CB -0.496 28.946 29.460 -0.029 0.000 1.135 140 W HN -0.617 7.107 8.180 -0.740 0.013 0.688 141 S N -0.932 114.870 115.700 0.169 0.000 3.548 141 S HA 0.032 4.579 4.470 0.129 0.000 0.195 141 S C -0.035 174.628 174.600 0.105 0.000 1.432 141 S CA -0.517 57.759 58.200 0.126 0.000 1.087 141 S CB -1.236 62.023 63.200 0.099 0.000 1.337 141 S HN -0.489 7.659 8.310 0.087 0.214 0.505 142 E N 1.283 121.552 120.200 0.114 0.000 2.372 142 E HA 0.145 4.533 4.350 0.063 0.000 0.201 142 E C 0.385 177.024 176.600 0.065 0.000 0.938 142 E CA -0.291 56.158 56.400 0.081 0.000 0.944 142 E CB 0.725 30.480 29.700 0.092 0.000 0.937 142 E HN -0.635 7.753 8.360 0.150 0.062 0.495 143 D N -0.227 120.216 120.400 0.071 0.000 2.487 143 D HA -0.116 4.550 4.640 0.043 0.000 0.243 143 D C -0.306 176.016 176.300 0.038 0.000 1.154 143 D CA 1.578 55.608 54.000 0.049 0.000 0.876 143 D CB 0.640 41.468 40.800 0.046 0.000 1.161 143 D HN -0.257 8.168 8.370 0.091 0.000 0.478 144 N N 4.602 123.319 118.700 0.028 0.000 2.420 144 N HA -0.191 4.563 4.740 0.023 0.000 0.185 144 N C 0.093 175.613 175.510 0.018 0.000 1.033 144 N CA 1.527 54.590 53.050 0.022 0.000 0.879 144 N CB 0.693 39.190 38.487 0.017 0.000 1.071 144 N HN 0.581 8.977 8.380 0.027 0.000 0.437 145 A N -1.437 121.392 122.820 0.015 0.000 1.690 145 A HA 0.068 4.396 4.320 0.012 0.000 0.213 145 A C -1.370 176.221 177.584 0.011 0.000 1.785 145 A CA 0.283 52.328 52.037 0.012 0.000 1.230 145 A CB 0.627 19.633 19.000 0.009 0.000 1.175 145 A HN -0.057 8.102 8.150 0.016 0.000 0.468 146 D N -0.819 119.587 120.400 0.011 0.000 2.702 146 D HA -0.208 4.437 4.640 0.008 0.000 0.233 146 D C -0.847 175.457 176.300 0.006 0.000 1.164 146 D CA 0.997 55.002 54.000 0.009 0.000 0.638 146 D CB -0.678 40.128 40.800 0.010 0.000 1.041 146 D HN 0.076 8.452 8.370 0.011 0.000 0.422 147 S N -0.246 115.457 115.700 0.005 0.000 2.514 147 S HA 0.057 4.528 4.470 0.003 0.000 0.179 147 S C 0.561 175.162 174.600 0.002 0.000 1.409 147 S CA -0.122 58.080 58.200 0.003 0.000 1.138 147 S CB -1.002 62.200 63.200 0.004 0.000 1.217 147 S HN -0.067 8.238 8.310 0.006 0.008 0.493 148 G N 4.544 113.345 108.800 0.002 0.000 3.700 148 G HA2 -0.269 3.691 3.960 0.000 0.000 0.211 148 G HA3 -0.269 3.692 3.960 0.001 0.000 0.211 148 G C -0.041 174.860 174.900 0.002 0.000 1.777 148 G CA -0.117 44.984 45.100 0.001 0.000 1.460 148 G HN 0.035 8.326 8.290 0.002 0.000 0.615 149 Q N 0.000 119.801 119.800 0.002 0.000 2.315 149 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 149 Q CA 0.000 55.804 55.803 0.003 0.000 1.022 149 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 149 Q HN 0.000 8.271 8.270 0.002 0.000 0.481