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 2k6q_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMPSEKTFKQ RRSFEQRVED VRLIREQHPT KIPVIIERYK GEKQLPVLDK DATA SEQUENCE TKFLVPDHVN MSELIKIIRR RLQLNANQAF FLLVNGHSMV SVSTPISEVY DATA SEQUENCE ESERDEDGFL YMVYASQETF G 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 0 S HA 0.000 4.542 4.470 0.120 0.000 0.327 0 S C 0.000 174.625 174.600 0.042 0.000 1.055 0 S CA 0.000 58.253 58.200 0.088 0.000 1.107 0 S CB 0.000 63.270 63.200 0.117 0.000 0.593 1 M N 4.501 124.118 119.600 0.030 0.000 2.841 1 M HA -0.134 4.350 4.480 0.006 0.000 0.415 1 M C -1.687 174.611 176.300 -0.003 0.000 1.782 1 M CA -0.664 54.643 55.300 0.011 0.000 1.176 1 M CB -1.258 31.348 32.600 0.011 0.000 2.091 1 M HN -0.224 8.087 8.290 0.035 0.000 0.484 2 P HA 0.158 4.547 4.420 -0.052 0.000 0.275 2 P C -1.377 175.903 177.300 -0.033 0.000 1.228 2 P CA -0.264 62.812 63.100 -0.039 0.000 0.786 2 P CB 0.773 32.443 31.700 -0.049 0.000 0.927 3 S N 0.232 115.908 115.700 -0.039 0.000 2.979 3 S HA -0.020 4.435 4.470 -0.025 0.000 0.243 3 S C -0.796 173.784 174.600 -0.034 0.000 1.036 3 S CA 0.887 59.069 58.200 -0.030 0.000 0.846 3 S CB 0.818 64.005 63.200 -0.023 0.000 0.806 3 S HN 0.165 8.443 8.310 -0.052 0.000 0.568 4 E N 2.196 122.372 120.200 -0.040 0.000 2.343 4 E HA -0.013 4.317 4.350 -0.033 0.000 0.269 4 E C -0.536 176.040 176.600 -0.041 0.000 1.047 4 E CA -0.492 55.886 56.400 -0.037 0.000 0.874 4 E CB 0.750 30.431 29.700 -0.032 0.000 1.033 4 E HN -0.217 8.115 8.360 -0.046 0.000 0.409 5 K N 1.105 121.481 120.400 -0.040 0.000 2.234 5 K HA -0.134 4.159 4.320 -0.045 0.000 0.251 5 K C -0.240 176.346 176.600 -0.023 0.000 1.011 5 K CA 0.166 56.428 56.287 -0.042 0.000 0.889 5 K CB 0.587 33.056 32.500 -0.051 0.000 1.011 5 K HN 0.184 8.410 8.250 -0.040 0.000 0.505 6 T N -2.666 111.876 114.554 -0.019 0.000 2.925 6 T HA 0.140 4.553 4.350 0.106 0.000 0.285 6 T C 0.886 175.633 174.700 0.079 0.000 1.021 6 T CA -2.180 59.944 62.100 0.041 0.000 1.042 6 T CB 1.580 70.435 68.868 -0.021 0.000 1.037 6 T HN -0.219 7.997 8.240 -0.041 0.000 0.481 7 F N 3.828 123.737 119.950 -0.068 0.000 2.271 7 F HA -0.386 4.133 4.527 -0.012 0.000 0.302 7 F C 0.519 176.285 175.800 -0.057 0.000 1.063 7 F CA 3.495 61.478 58.000 -0.028 0.000 1.362 7 F CB -0.102 38.911 39.000 0.021 0.000 1.060 7 F HN 0.516 9.184 8.300 0.614 0.000 0.521 8 K N -3.452 116.922 120.400 -0.042 0.000 2.137 8 K HA -0.291 3.864 4.320 -0.274 0.000 0.202 8 K C 1.146 177.688 176.600 -0.097 0.000 1.052 8 K CA 2.450 58.567 56.287 -0.284 0.000 0.961 8 K CB -0.071 32.023 32.500 -0.677 0.000 0.741 8 K HN -0.289 7.895 8.250 -0.038 0.043 0.452 9 Q N -1.063 118.687 119.800 -0.084 0.000 2.063 9 Q HA -0.056 4.231 4.340 -0.087 0.000 0.194 9 Q C 1.902 177.877 176.000 -0.042 0.000 0.974 9 Q CA 1.599 57.359 55.803 -0.071 0.000 0.827 9 Q CB 0.606 29.296 28.738 -0.079 0.000 0.902 9 Q HN -0.120 7.982 8.270 -0.077 0.121 0.462 10 R N -0.114 120.352 120.500 -0.057 0.000 2.223 10 R HA -0.375 3.926 4.340 -0.064 0.000 0.229 10 R C 0.532 176.797 176.300 -0.058 0.000 1.105 10 R CA 1.758 57.812 56.100 -0.077 0.000 0.880 10 R CB -0.066 30.149 30.300 -0.140 0.000 0.853 10 R HN 0.012 8.156 8.270 -0.058 0.092 0.429 11 R N -0.057 120.396 120.500 -0.080 0.000 2.523 11 R HA -0.178 4.131 4.340 -0.053 0.000 0.281 11 R C -0.708 175.629 176.300 0.062 0.000 0.969 11 R CA 0.848 56.932 56.100 -0.027 0.000 1.093 11 R CB -0.235 30.057 30.300 -0.013 0.000 0.917 11 R HN 0.077 8.262 8.270 -0.142 0.000 0.408 12 S N 3.592 119.330 115.700 0.065 0.000 2.555 12 S HA -0.168 4.365 4.470 0.104 0.000 0.293 12 S C 1.244 175.962 174.600 0.197 0.000 1.248 12 S CA 0.406 58.672 58.200 0.110 0.000 1.096 12 S CB 0.298 63.544 63.200 0.077 0.000 0.881 12 S HN 0.041 8.372 8.310 0.035 0.000 0.498 13 F N 8.170 128.148 119.950 0.046 0.000 2.039 13 F HA -0.563 4.029 4.527 0.108 0.000 0.296 13 F C 1.475 177.333 175.800 0.097 0.000 1.119 13 F CA 3.652 61.700 58.000 0.080 0.000 1.211 13 F CB -0.292 38.742 39.000 0.057 0.000 0.956 13 F HN 0.663 9.164 8.300 0.335 0.000 0.496 14 E N -4.013 116.290 120.200 0.171 0.000 2.136 14 E HA -0.489 3.857 4.350 -0.008 0.000 0.202 14 E C 2.686 179.304 176.600 0.031 0.000 1.019 14 E CA 3.656 60.089 56.400 0.056 0.000 0.819 14 E CB -0.720 29.030 29.700 0.083 0.000 0.739 14 E HN 0.396 8.921 8.360 0.276 0.000 0.458 15 Q N -1.653 118.188 119.800 0.068 0.000 2.167 15 Q HA -0.207 4.164 4.340 0.052 0.000 0.202 15 Q C 2.515 178.572 176.000 0.095 0.000 0.970 15 Q CA 2.869 58.712 55.803 0.068 0.000 0.855 15 Q CB -0.272 28.506 28.738 0.067 0.000 0.911 15 Q HN -0.116 8.113 8.270 0.095 0.098 0.438 16 R N -0.116 120.454 120.500 0.118 0.000 2.236 16 R HA -0.120 4.379 4.340 0.265 0.000 0.208 16 R C 2.149 178.558 176.300 0.182 0.000 1.036 16 R CA 2.067 58.296 56.100 0.214 0.000 1.001 16 R CB -0.538 29.924 30.300 0.271 0.000 0.896 16 R HN 0.164 8.269 8.270 0.114 0.233 0.464 17 V N -0.005 119.897 119.914 -0.020 0.000 2.500 17 V HA -0.119 4.072 4.120 -0.089 -0.125 0.243 17 V C 1.767 177.832 176.094 -0.048 0.000 1.039 17 V CA 2.518 64.757 62.300 -0.101 0.000 1.053 17 V CB -0.038 31.642 31.823 -0.239 0.000 0.695 17 V HN 0.269 8.260 8.190 -0.048 0.171 0.463 18 E N 0.892 121.083 120.200 -0.014 0.000 2.051 18 E HA -0.426 3.911 4.350 -0.022 0.000 0.192 18 E C 1.895 178.492 176.600 -0.004 0.000 0.991 18 E CA 3.525 59.921 56.400 -0.007 0.000 0.799 18 E CB -0.169 29.538 29.700 0.011 0.000 0.748 18 E HN 0.039 8.397 8.360 -0.003 0.000 0.449 19 D N -1.335 119.091 120.400 0.042 0.000 2.172 19 D HA -0.264 4.407 4.640 0.050 0.000 0.196 19 D C 2.560 178.824 176.300 -0.060 0.000 0.999 19 D CA 3.250 57.286 54.000 0.061 0.000 0.856 19 D CB -0.209 40.722 40.800 0.220 0.000 0.934 19 D HN -0.468 7.948 8.370 0.076 0.000 0.453 20 V N -0.943 118.869 119.914 -0.170 0.000 2.358 20 V HA -0.409 3.394 4.120 -0.529 0.000 0.246 20 V C 1.594 177.581 176.094 -0.178 0.000 1.047 20 V CA 4.010 66.099 62.300 -0.352 0.000 1.035 20 V CB -0.125 31.442 31.823 -0.426 0.000 0.658 20 V HN -0.859 7.157 8.190 -0.096 0.117 0.452 21 R N -0.164 120.274 120.500 -0.104 0.000 2.159 21 R HA -0.379 3.923 4.340 -0.062 0.000 0.252 21 R C 2.466 178.736 176.300 -0.050 0.000 1.144 21 R CA 3.300 59.363 56.100 -0.062 0.000 0.961 21 R CB -0.559 29.719 30.300 -0.037 0.000 0.877 21 R HN -0.818 7.309 8.270 -0.089 0.090 0.444 22 L N -1.553 119.646 121.223 -0.041 0.000 1.971 22 L HA -0.374 3.962 4.340 -0.008 0.000 0.215 22 L C 2.481 179.351 176.870 -0.000 0.000 1.072 22 L CA 3.381 58.213 54.840 -0.014 0.000 0.758 22 L CB -0.725 41.333 42.059 -0.002 0.000 0.889 22 L HN -0.665 7.545 8.230 -0.042 -0.006 0.433 23 I N -2.764 117.784 120.570 -0.036 0.000 2.454 23 I HA -0.391 3.855 4.170 0.126 0.000 0.254 23 I C 2.564 178.674 176.117 -0.013 0.000 1.156 23 I CA 2.477 63.769 61.300 -0.013 0.000 1.433 23 I CB -0.525 37.386 38.000 -0.149 0.000 1.082 23 I HN -0.663 7.435 8.210 -0.088 0.059 0.432 24 R N -0.646 119.820 120.500 -0.056 0.000 2.119 24 R HA -0.159 4.144 4.340 -0.061 0.000 0.222 24 R C 1.492 177.771 176.300 -0.035 0.000 1.088 24 R CA 1.801 57.870 56.100 -0.053 0.000 0.984 24 R CB -0.224 30.041 30.300 -0.058 0.000 0.884 24 R HN 0.353 8.320 8.270 -0.074 0.259 0.447 25 E N -3.522 116.662 120.200 -0.027 0.000 2.474 25 E HA 0.050 4.380 4.350 -0.034 0.000 0.195 25 E C 1.012 177.589 176.600 -0.040 0.000 1.039 25 E CA 0.982 57.364 56.400 -0.030 0.000 0.881 25 E CB 0.241 29.927 29.700 -0.024 0.000 0.970 25 E HN 0.075 8.214 8.360 -0.023 0.207 0.486 26 Q N -2.351 117.436 119.800 -0.021 0.000 2.606 26 Q HA 0.057 4.322 4.340 -0.125 0.000 0.215 26 Q C 0.182 176.043 176.000 -0.231 0.000 0.908 26 Q CA 1.015 56.771 55.803 -0.078 0.000 0.908 26 Q CB 3.265 32.054 28.738 0.085 0.000 1.120 26 Q HN 0.031 8.063 8.270 0.014 0.246 0.628 27 H N -1.446 117.581 119.070 -0.072 0.000 2.539 27 H HA 0.412 4.926 4.556 -0.071 0.000 0.247 27 H C -1.226 174.044 175.328 -0.096 0.000 1.363 27 H CA -2.640 53.361 56.048 -0.079 0.000 1.371 27 H CB 0.241 29.955 29.762 -0.079 0.000 1.438 27 H HN 0.009 8.274 8.280 0.214 0.143 0.523 28 P HA -0.023 4.366 4.420 -0.052 0.000 0.220 28 P C 0.073 177.338 177.300 -0.057 0.000 1.152 28 P CA 1.194 64.266 63.100 -0.046 0.000 0.812 28 P CB 0.426 32.097 31.700 -0.049 0.000 0.792 29 T N -6.985 107.539 114.554 -0.049 0.000 3.312 29 T HA -0.044 4.269 4.350 -0.062 0.000 0.251 29 T C -0.982 173.682 174.700 -0.061 0.000 1.012 29 T CA -0.505 61.561 62.100 -0.058 0.000 0.925 29 T CB -0.542 68.290 68.868 -0.060 0.000 1.049 29 T HN 0.059 8.272 8.240 -0.045 0.000 0.583 30 K N 0.199 120.560 120.400 -0.064 0.000 2.426 30 K HA 0.588 5.001 4.320 -0.072 -0.136 0.251 30 K C -1.508 174.989 176.600 -0.172 0.000 0.941 30 K CA -1.917 54.325 56.287 -0.075 0.000 0.808 30 K CB 4.020 36.514 32.500 -0.009 0.000 1.265 30 K HN -0.779 7.324 8.250 -0.068 0.106 0.432 31 I N 2.598 123.057 120.570 -0.186 0.000 2.304 31 I HA 0.370 4.186 4.170 -0.590 0.000 0.291 31 I C -2.503 173.513 176.117 -0.170 0.000 1.018 31 I CA -4.835 56.261 61.300 -0.338 0.000 1.260 31 I CB -0.278 37.545 38.000 -0.296 0.000 1.390 31 I HN 0.804 8.834 8.210 -0.111 0.114 0.475 32 P HA 0.252 4.689 4.420 0.027 0.000 0.280 32 P C -0.877 176.601 177.300 0.296 0.000 1.244 32 P CA -1.018 62.070 63.100 -0.019 0.000 0.784 32 P CB 0.259 31.730 31.700 -0.382 0.000 0.913 33 V N -0.755 119.423 119.914 0.440 0.000 3.087 33 V HA 0.615 5.092 4.120 0.277 -0.190 0.306 33 V C -1.940 174.282 176.094 0.214 0.000 1.187 33 V CA -1.615 60.869 62.300 0.307 0.000 0.999 33 V CB 4.603 36.526 31.823 0.168 0.000 1.049 33 V HN -0.382 8.095 8.190 0.478 0.000 0.431 34 I N 2.221 122.733 120.570 -0.097 0.000 2.464 34 I HA 0.434 4.759 4.170 -0.042 -0.180 0.277 34 I C -0.776 175.289 176.117 -0.086 0.000 1.040 34 I CA -2.510 58.683 61.300 -0.179 0.000 1.153 34 I CB 0.210 37.929 38.000 -0.469 0.000 1.274 34 I HN 0.418 8.417 8.210 -0.147 0.122 0.469 35 I N 8.865 129.422 120.570 -0.023 0.000 2.331 35 I HA 0.568 4.958 4.170 -0.052 -0.251 0.292 35 I C -1.051 175.078 176.117 0.019 0.000 0.998 35 I CA -0.559 60.702 61.300 -0.065 0.000 1.267 35 I CB 1.146 38.921 38.000 -0.376 0.000 1.386 35 I HN 0.030 8.329 8.210 0.148 0.000 0.476 36 E N 5.459 125.621 120.200 -0.063 0.000 2.429 36 E HA 0.426 4.779 4.350 0.006 0.000 0.276 36 E C -2.197 174.129 176.600 -0.456 0.000 0.953 36 E CA -2.160 54.105 56.400 -0.225 0.000 0.787 36 E CB 5.083 34.328 29.700 -0.757 0.000 1.307 36 E HN 0.348 8.666 8.360 -0.069 0.000 0.458 37 R N -0.329 119.841 120.500 -0.550 0.000 2.543 37 R HA 0.032 3.444 4.340 -1.783 -0.143 0.277 37 R C -0.285 175.769 176.300 -0.409 0.000 1.074 37 R CA 0.178 55.787 56.100 -0.818 0.000 1.076 37 R CB 0.465 30.534 30.300 -0.386 0.000 0.993 37 R HN 0.318 8.431 8.270 -0.262 0.000 0.459 38 Y N 5.639 125.635 120.300 -0.506 0.000 2.712 38 Y HA -0.245 4.122 4.550 -0.306 0.000 0.333 38 Y C -0.603 175.153 175.900 -0.239 0.000 1.225 38 Y CA 0.261 58.151 58.100 -0.350 0.000 1.499 38 Y CB 1.273 39.483 38.460 -0.416 0.000 1.288 38 Y HN -0.238 7.826 8.280 -0.360 0.000 0.575 39 K N 7.370 127.292 120.400 -0.796 0.000 2.160 39 K HA -0.390 3.776 4.320 -0.256 0.000 0.263 39 K C -0.105 176.262 176.600 -0.389 0.000 1.120 39 K CA 1.766 57.731 56.287 -0.537 0.000 1.115 39 K CB -1.684 30.527 32.500 -0.482 0.000 0.971 39 K HN 0.501 8.199 8.250 -0.919 0.000 0.400 40 G N 2.923 111.730 108.800 0.011 0.000 2.148 40 G HA2 -0.342 3.667 3.960 0.082 0.000 0.157 40 G HA3 -0.342 3.764 3.960 0.244 0.000 0.157 40 G C -0.878 174.156 174.900 0.225 0.000 1.012 40 G CA -0.407 44.795 45.100 0.169 0.000 0.677 40 G HN 0.231 8.518 8.290 -0.004 0.000 0.506 41 E N 1.706 122.030 120.200 0.207 0.000 2.180 41 E HA 0.086 4.434 4.350 -0.004 0.000 0.283 41 E C -0.638 175.980 176.600 0.030 0.000 1.061 41 E CA -1.148 55.292 56.400 0.065 0.000 0.861 41 E CB 0.533 30.230 29.700 -0.004 0.000 1.056 41 E HN 0.109 8.503 8.360 0.163 0.064 0.407 42 K N 5.867 126.277 120.400 0.016 0.000 2.380 42 K HA 0.218 4.558 4.320 0.033 0.000 0.198 42 K C 0.666 177.282 176.600 0.028 0.000 1.070 42 K CA 0.064 56.366 56.287 0.025 0.000 1.040 42 K CB -0.183 32.330 32.500 0.021 0.000 0.903 42 K HN 0.418 8.664 8.250 -0.007 0.000 0.549 43 Q N -0.401 119.412 119.800 0.021 0.000 1.822 43 Q HA -0.144 4.214 4.340 0.029 0.000 0.251 43 Q C 0.650 176.693 176.000 0.071 0.000 0.969 43 Q CA 1.092 56.916 55.803 0.035 0.000 0.875 43 Q CB 0.503 29.256 28.738 0.025 0.000 0.917 43 Q HN -0.375 7.895 8.270 0.000 0.000 0.428 44 L N 0.443 121.737 121.223 0.118 0.000 2.543 44 L HA -0.141 4.278 4.340 0.132 0.000 0.285 44 L C -1.614 175.377 176.870 0.201 0.000 1.236 44 L CA -1.111 53.847 54.840 0.196 0.000 0.871 44 L CB -0.653 41.638 42.059 0.386 0.000 1.121 44 L HN 0.053 8.350 8.230 0.111 0.000 0.501 45 P HA 0.014 4.499 4.420 0.109 0.000 0.276 45 P C -1.691 175.733 177.300 0.206 0.000 1.261 45 P CA -1.370 61.803 63.100 0.122 0.000 0.800 45 P CB 0.687 32.417 31.700 0.050 0.000 1.066 46 V N 1.031 121.040 119.914 0.158 0.000 2.446 46 V HA -0.117 4.184 4.120 0.302 0.000 0.276 46 V C 0.005 176.195 176.094 0.159 0.000 1.030 46 V CA -0.839 61.579 62.300 0.198 0.000 1.033 46 V CB 0.283 32.184 31.823 0.130 0.000 0.993 46 V HN -0.040 8.214 8.190 0.108 0.000 0.477 47 L N 8.261 129.616 121.223 0.220 0.000 2.558 47 L HA -0.282 4.024 4.340 -0.057 0.000 0.301 47 L C 0.643 177.571 176.870 0.097 0.000 1.267 47 L CA 1.106 55.999 54.840 0.088 0.000 0.854 47 L CB 0.301 42.460 42.059 0.167 0.000 1.103 47 L HN 0.334 8.844 8.230 0.467 0.000 0.522 48 D N 2.531 122.963 120.400 0.053 0.000 2.117 48 D HA -0.193 4.455 4.640 0.013 0.000 0.197 48 D C -0.539 175.753 176.300 -0.014 0.000 0.987 48 D CA 1.921 55.927 54.000 0.010 0.000 0.829 48 D CB 0.603 41.389 40.800 -0.024 0.000 0.961 48 D HN 0.180 8.574 8.370 0.040 0.000 0.460 49 K N -5.382 114.988 120.400 -0.049 0.000 2.433 49 K HA 0.215 4.486 4.320 -0.081 0.000 0.252 49 K C -1.229 175.345 176.600 -0.043 0.000 1.015 49 K CA -1.188 54.989 56.287 -0.183 0.000 0.860 49 K CB 2.234 34.462 32.500 -0.452 0.000 1.359 49 K HN -0.782 7.486 8.250 0.030 0.000 0.452 50 T N -0.082 114.466 114.554 -0.009 0.000 3.034 50 T HA 0.049 4.805 4.350 0.419 -0.156 0.248 50 T C -0.306 174.554 174.700 0.267 0.000 1.040 50 T CA 0.668 62.904 62.100 0.226 0.000 1.107 50 T CB 1.273 70.258 68.868 0.195 0.000 0.932 50 T HN 0.029 8.231 8.240 -0.063 0.000 0.474 51 K N 1.309 121.694 120.400 -0.025 0.000 2.156 51 K HA 0.383 5.062 4.320 0.329 -0.162 0.271 51 K C -0.378 176.078 176.600 -0.239 0.000 0.995 51 K CA -0.764 55.577 56.287 0.089 0.000 0.890 51 K CB 1.098 33.675 32.500 0.129 0.000 1.073 51 K HN -0.758 7.407 8.250 -0.140 0.000 0.454 52 F N 1.512 121.502 119.950 0.067 0.000 2.561 52 F HA 0.147 4.668 4.527 -0.011 0.000 0.313 52 F C -0.964 174.834 175.800 -0.005 0.000 1.126 52 F CA -0.904 57.105 58.000 0.016 0.000 0.918 52 F CB 3.435 42.447 39.000 0.020 0.000 1.199 52 F HN -0.216 8.380 8.300 0.492 0.000 0.444 53 L N 3.841 125.103 121.223 0.066 0.000 2.270 53 L HA 0.099 4.426 4.340 -0.021 0.000 0.286 53 L C -0.741 176.149 176.870 0.032 0.000 1.059 53 L CA -0.513 54.315 54.840 -0.019 0.000 0.839 53 L CB -0.352 41.603 42.059 -0.174 0.000 1.221 53 L HN 0.209 8.445 8.230 0.010 0.000 0.431 54 V N 4.649 124.587 119.914 0.040 0.000 2.567 54 V HA 0.346 4.505 4.120 0.065 0.000 0.289 54 V C -1.681 174.419 176.094 0.011 0.000 1.049 54 V CA -3.239 59.088 62.300 0.045 0.000 0.969 54 V CB 0.592 32.450 31.823 0.059 0.000 0.995 54 V HN 0.164 8.372 8.190 0.030 0.000 0.471 55 P HA 0.129 4.511 4.420 -0.063 0.000 0.276 55 P C -0.674 176.660 177.300 0.056 0.000 1.230 55 P CA -0.801 62.295 63.100 -0.006 0.000 0.776 55 P CB 0.457 32.141 31.700 -0.027 0.000 0.888 56 D N 2.258 122.659 120.400 0.001 0.000 3.038 56 D HA -0.101 4.562 4.640 0.038 0.000 0.243 56 D C -0.955 175.424 176.300 0.131 0.000 1.245 56 D CA -0.414 53.607 54.000 0.035 0.000 0.871 56 D CB -1.599 39.189 40.800 -0.020 0.000 1.089 56 D HN 0.029 8.363 8.370 -0.060 0.000 0.464 57 H N -3.264 115.808 119.070 0.003 0.000 3.234 57 H HA 0.244 4.805 4.556 0.008 0.000 0.253 57 H C -1.724 173.611 175.328 0.013 0.000 1.171 57 H CA -0.832 55.221 56.048 0.007 0.000 0.990 57 H CB -0.370 29.395 29.762 0.005 0.000 2.344 57 H HN -0.369 8.031 8.280 0.363 0.098 0.713 58 V N -4.371 115.623 119.914 0.134 0.000 3.087 58 V HA 0.377 4.435 4.120 -0.104 0.000 0.311 58 V C -2.509 173.608 176.094 0.038 0.000 1.333 58 V CA -2.954 59.356 62.300 0.016 0.000 1.054 58 V CB 3.259 35.127 31.823 0.074 0.000 1.123 58 V HN -0.838 7.462 8.190 0.182 0.000 0.473 59 N N -2.212 116.506 118.700 0.031 0.000 2.335 59 N HA 0.189 4.956 4.740 0.046 0.000 0.304 59 N C 0.638 176.181 175.510 0.054 0.000 1.135 59 N CA -1.245 51.829 53.050 0.040 0.000 0.817 59 N CB 3.001 41.504 38.487 0.028 0.000 1.294 59 N HN -0.373 8.020 8.380 0.021 0.000 0.497 60 M N 0.528 120.165 119.600 0.062 0.000 2.252 60 M HA -0.427 4.096 4.480 0.072 0.000 0.257 60 M C 1.079 177.417 176.300 0.063 0.000 1.077 60 M CA 3.806 59.147 55.300 0.068 0.000 1.066 60 M CB -0.674 31.971 32.600 0.075 0.000 1.380 60 M HN -0.190 8.138 8.290 0.063 0.000 0.412 61 S N 0.026 115.760 115.700 0.057 0.000 2.353 61 S HA -0.386 4.121 4.470 0.062 0.000 0.222 61 S C 2.422 177.059 174.600 0.062 0.000 1.035 61 S CA 3.541 61.775 58.200 0.057 0.000 1.025 61 S CB -0.402 62.826 63.200 0.047 0.000 0.902 61 S HN -0.215 8.095 8.310 0.052 0.031 0.440 62 E N 1.875 122.107 120.200 0.054 0.000 2.068 62 E HA -0.400 3.980 4.350 0.050 0.000 0.207 62 E C 2.025 178.663 176.600 0.063 0.000 1.032 62 E CA 2.671 59.104 56.400 0.056 0.000 0.839 62 E CB -0.612 29.123 29.700 0.058 0.000 0.758 62 E HN -0.208 8.099 8.360 0.048 0.082 0.457 63 L N -1.604 119.658 121.223 0.064 0.000 2.103 63 L HA -0.356 4.015 4.340 0.051 0.000 0.215 63 L C 1.977 178.888 176.870 0.068 0.000 1.080 63 L CA 3.183 58.056 54.840 0.053 0.000 0.764 63 L CB -0.447 41.638 42.059 0.042 0.000 0.890 63 L HN -0.604 7.665 8.230 0.065 0.000 0.435 64 I N -1.985 118.649 120.570 0.106 0.000 2.090 64 I HA -0.546 3.813 4.170 0.315 0.000 0.236 64 I C 2.039 178.270 176.117 0.189 0.000 1.064 64 I CA 2.416 63.841 61.300 0.208 0.000 1.324 64 I CB -1.771 36.322 38.000 0.156 0.000 1.044 64 I HN 0.100 8.230 8.210 0.089 0.133 0.399 65 K N -0.787 119.680 120.400 0.112 0.000 2.286 65 K HA -0.324 4.038 4.320 0.068 0.000 0.203 65 K C 3.182 179.793 176.600 0.017 0.000 1.045 65 K CA 3.133 59.457 56.287 0.061 0.000 0.935 65 K CB -0.481 32.046 32.500 0.045 0.000 0.737 65 K HN -0.610 7.697 8.250 0.096 0.000 0.460 66 I N 0.035 120.620 120.570 0.025 0.000 2.277 66 I HA -0.341 3.833 4.170 0.005 0.000 0.243 66 I C 1.905 177.989 176.117 -0.055 0.000 1.094 66 I CA 2.885 64.189 61.300 0.007 0.000 1.393 66 I CB -0.572 37.454 38.000 0.043 0.000 1.078 66 I HN 0.263 8.414 8.210 0.050 0.088 0.417 67 I N 0.616 121.126 120.570 -0.100 0.000 2.099 67 I HA -0.550 3.479 4.170 -0.235 0.000 0.239 67 I C 2.223 178.039 176.117 -0.501 0.000 1.066 67 I CA 2.983 64.105 61.300 -0.297 0.000 1.324 67 I CB -1.547 36.302 38.000 -0.251 0.000 1.037 67 I HN 0.444 8.452 8.210 -0.021 0.190 0.401 68 R N -1.496 118.663 120.500 -0.569 0.000 2.134 68 R HA -0.485 3.315 4.340 -0.899 0.000 0.248 68 R C 2.548 178.663 176.300 -0.309 0.000 1.143 68 R CA 3.504 59.284 56.100 -0.534 0.000 0.957 68 R CB -0.785 29.378 30.300 -0.229 0.000 0.867 68 R HN 0.111 8.166 8.270 -0.359 0.000 0.441 69 R N -3.173 117.216 120.500 -0.185 0.000 2.103 69 R HA -0.199 4.079 4.340 -0.103 0.000 0.242 69 R C 2.262 178.489 176.300 -0.122 0.000 1.142 69 R CA 1.923 57.953 56.100 -0.116 0.000 0.960 69 R CB -1.025 29.238 30.300 -0.062 0.000 0.858 69 R HN -0.674 7.513 8.270 -0.150 -0.007 0.439 70 R N -2.156 118.261 120.500 -0.139 0.000 2.070 70 R HA -0.230 4.072 4.340 -0.063 0.000 0.233 70 R C 2.233 178.436 176.300 -0.162 0.000 1.137 70 R CA 2.579 58.614 56.100 -0.107 0.000 0.945 70 R CB -0.103 30.172 30.300 -0.040 0.000 0.845 70 R HN -0.134 7.941 8.270 -0.156 0.102 0.430 71 L N -3.374 117.678 121.223 -0.285 0.000 2.362 71 L HA -0.233 3.977 4.340 -0.217 0.000 0.219 71 L C -0.767 175.988 176.870 -0.190 0.000 1.134 71 L CA 1.108 55.778 54.840 -0.284 0.000 0.807 71 L CB 0.133 41.914 42.059 -0.463 0.000 0.927 71 L HN -0.138 7.854 8.230 -0.397 0.000 0.447 72 Q N -5.753 113.941 119.800 -0.177 0.000 2.417 72 Q HA -0.465 3.841 4.340 -0.117 -0.036 0.350 72 Q C -0.920 175.018 176.000 -0.104 0.000 1.364 72 Q CA 0.577 56.309 55.803 -0.118 0.000 1.024 72 Q CB -2.940 25.750 28.738 -0.081 0.000 1.235 72 Q HN -0.060 7.908 8.270 -0.198 0.183 0.388 73 L N -1.353 119.793 121.223 -0.129 0.000 2.454 73 L HA 0.092 4.390 4.340 -0.070 0.000 0.256 73 L C 0.043 176.875 176.870 -0.062 0.000 1.136 73 L CA -0.977 53.809 54.840 -0.090 0.000 0.804 73 L CB 0.884 42.884 42.059 -0.099 0.000 1.181 73 L HN -0.720 7.403 8.230 -0.178 0.000 0.469 74 N N -0.291 118.385 118.700 -0.041 0.000 2.413 74 N HA 0.083 4.804 4.740 -0.031 0.000 0.266 74 N C 0.167 175.662 175.510 -0.025 0.000 1.238 74 N CA -0.259 52.773 53.050 -0.029 0.000 0.972 74 N CB 0.764 39.239 38.487 -0.019 0.000 1.210 74 N HN -0.205 8.154 8.380 -0.034 0.000 0.547 75 A N -1.301 121.507 122.820 -0.019 0.000 2.209 75 A HA -0.078 4.231 4.320 -0.018 0.000 0.212 75 A C -0.159 177.418 177.584 -0.012 0.000 1.158 75 A CA 1.879 53.907 52.037 -0.015 0.000 0.742 75 A CB 0.091 19.085 19.000 -0.010 0.000 0.790 75 A HN 0.343 8.483 8.150 -0.017 0.000 0.472 76 N N -2.631 116.063 118.700 -0.010 0.000 2.402 76 N HA -0.001 4.737 4.740 -0.002 0.000 0.174 76 N C 0.120 175.627 175.510 -0.005 0.000 1.027 76 N CA 0.694 53.742 53.050 -0.005 0.000 0.891 76 N CB -0.323 38.163 38.487 -0.002 0.000 1.016 76 N HN -0.088 8.220 8.380 -0.012 0.065 0.439 77 Q N 0.558 120.352 119.800 -0.009 0.000 2.392 77 Q HA -0.071 4.272 4.340 0.004 0.000 0.262 77 Q C -1.669 174.322 176.000 -0.015 0.000 1.003 77 Q CA 0.359 56.160 55.803 -0.004 0.000 0.888 77 Q CB 0.385 29.119 28.738 -0.007 0.000 1.260 77 Q HN -0.592 7.570 8.270 -0.013 0.100 0.435 78 A N 3.537 126.352 122.820 -0.009 0.000 2.303 78 A HA 0.237 4.470 4.320 -0.146 0.000 0.320 78 A C -2.214 175.344 177.584 -0.043 0.000 1.192 78 A CA -1.022 50.969 52.037 -0.076 0.000 0.821 78 A CB 1.814 20.800 19.000 -0.023 0.000 1.188 78 A HN 0.414 8.572 8.150 0.015 0.000 0.492 79 F N 4.934 124.650 119.950 -0.390 0.000 2.556 79 F HA 0.382 4.986 4.527 -0.100 -0.137 0.314 79 F C -2.591 172.915 175.800 -0.490 0.000 1.106 79 F CA -1.320 56.513 58.000 -0.278 0.000 0.911 79 F CB 3.453 42.339 39.000 -0.189 0.000 1.190 79 F HN 0.170 8.258 8.300 -0.354 0.000 0.448 80 F N 6.258 125.791 119.950 -0.695 0.000 2.617 80 F HA 0.267 4.246 4.527 -0.914 0.000 0.325 80 F C -1.977 173.493 175.800 -0.550 0.000 1.179 80 F CA -1.202 56.382 58.000 -0.694 0.000 0.965 80 F CB 4.408 43.265 39.000 -0.239 0.000 1.232 80 F HN 0.851 9.041 8.300 -0.184 0.000 0.461 81 L N 4.199 125.154 121.223 -0.446 0.000 2.278 81 L HA 0.061 4.449 4.340 0.079 0.000 0.287 81 L C -1.685 175.188 176.870 0.005 0.000 1.072 81 L CA -0.590 54.201 54.840 -0.082 0.000 0.819 81 L CB 1.117 43.178 42.059 0.004 0.000 1.176 81 L HN 0.436 8.287 8.230 -0.633 0.000 0.435 82 L N 7.050 128.304 121.223 0.050 0.000 2.260 82 L HA 0.123 4.566 4.340 0.022 -0.090 0.289 82 L C -1.060 175.767 176.870 -0.073 0.000 1.057 82 L CA -1.467 53.390 54.840 0.029 0.000 0.811 82 L CB -0.401 41.740 42.059 0.136 0.000 1.184 82 L HN 0.858 9.016 8.230 0.086 0.123 0.429 83 V N 6.913 126.699 119.914 -0.214 0.000 2.389 83 V HA -0.109 3.919 4.120 -0.154 0.000 0.264 83 V C 0.141 175.802 176.094 -0.722 0.000 1.049 83 V CA 1.020 63.118 62.300 -0.336 0.000 0.932 83 V CB -0.156 31.549 31.823 -0.197 0.000 1.011 83 V HN 0.793 8.802 8.190 -0.183 0.072 0.475 84 N N 7.099 125.634 118.700 -0.275 0.000 2.828 84 N HA -0.342 4.559 4.740 0.014 -0.152 0.248 84 N C -0.464 174.991 175.510 -0.091 0.000 1.044 84 N CA 1.442 54.410 53.050 -0.137 0.000 0.851 84 N CB -0.934 37.509 38.487 -0.074 0.000 1.136 84 N HN 0.567 8.879 8.380 -0.113 0.000 0.572 85 G N -5.082 103.656 108.800 -0.104 0.000 2.163 85 G HA2 -0.355 3.691 3.960 0.142 0.000 0.213 85 G HA3 -0.355 3.676 3.960 0.117 0.000 0.213 85 G C -1.561 173.418 174.900 0.132 0.000 0.991 85 G CA 0.149 45.297 45.100 0.080 0.000 0.653 85 G HN -0.542 7.489 8.290 -0.157 0.165 0.518 86 H N -1.316 117.810 119.070 0.093 0.000 2.589 86 H HA 0.430 4.995 4.556 0.014 0.000 0.351 86 H C -0.761 174.584 175.328 0.029 0.000 1.074 86 H CA -3.115 52.955 56.048 0.036 0.000 1.203 86 H CB 1.539 31.304 29.762 0.005 0.000 1.558 86 H HN -0.322 7.445 8.280 -0.535 0.193 0.522 87 S N 4.519 120.292 115.700 0.123 0.000 2.592 87 S HA -0.133 4.361 4.470 0.040 0.000 0.256 87 S C 0.632 175.303 174.600 0.119 0.000 1.369 87 S CA 1.130 59.361 58.200 0.052 0.000 0.984 87 S CB 0.559 63.709 63.200 -0.085 0.000 0.919 87 S HN 0.469 8.825 8.310 0.077 0.000 0.576 88 M N 0.512 120.151 119.600 0.064 0.000 2.959 88 M HA 0.335 4.886 4.480 0.118 0.000 0.337 88 M C -0.004 176.318 176.300 0.037 0.000 1.220 88 M CA -0.730 54.617 55.300 0.078 0.000 0.893 88 M CB -0.457 32.190 32.600 0.078 0.000 1.322 88 M HN 0.474 8.783 8.290 0.033 0.000 0.519 89 V N -3.456 116.456 119.914 -0.002 0.000 2.418 89 V HA -0.345 3.764 4.120 -0.019 0.000 0.258 89 V C -0.001 176.095 176.094 0.003 0.000 1.088 89 V CA 1.664 63.952 62.300 -0.021 0.000 1.091 89 V CB -0.927 30.861 31.823 -0.058 0.000 0.669 89 V HN -0.084 8.037 8.190 -0.018 0.058 0.461 90 S N 0.048 115.755 115.700 0.010 0.000 2.667 90 S HA 0.154 4.632 4.470 0.013 0.000 0.304 90 S C -1.006 173.612 174.600 0.028 0.000 1.135 90 S CA -0.684 57.524 58.200 0.013 0.000 1.125 90 S CB 0.294 63.494 63.200 0.000 0.000 0.996 90 S HN -0.353 7.938 8.310 0.014 0.028 0.474 91 V N 4.331 124.265 119.914 0.033 0.000 2.240 91 V HA 0.257 4.406 4.120 0.048 0.000 0.265 91 V C -1.373 174.741 176.094 0.032 0.000 1.073 91 V CA -0.512 61.812 62.300 0.041 0.000 0.857 91 V CB -0.764 31.087 31.823 0.046 0.000 1.114 91 V HN 0.487 8.695 8.190 0.030 0.000 0.469 92 S N 8.426 124.144 115.700 0.031 0.000 2.846 92 S HA 0.233 4.717 4.470 0.023 0.000 0.249 92 S C -0.765 173.853 174.600 0.029 0.000 1.028 92 S CA 0.050 58.265 58.200 0.025 0.000 1.043 92 S CB 1.311 64.521 63.200 0.018 0.000 0.990 92 S HN 0.564 8.894 8.310 0.034 0.000 0.564 93 T N 4.804 119.382 114.554 0.040 0.000 2.893 93 T HA 0.495 4.869 4.350 0.041 0.000 0.291 93 T C -2.443 172.290 174.700 0.055 0.000 1.028 93 T CA -2.094 60.035 62.100 0.047 0.000 0.995 93 T CB 1.571 70.471 68.868 0.055 0.000 1.051 93 T HN -0.744 7.470 8.240 0.045 0.052 0.470 94 P HA 0.315 4.873 4.420 0.056 -0.105 0.279 94 P C 0.357 177.706 177.300 0.082 0.000 1.239 94 P CA -0.972 62.165 63.100 0.061 0.000 0.789 94 P CB 0.886 32.619 31.700 0.055 0.000 0.933 95 I N 2.532 123.151 120.570 0.082 0.000 2.502 95 I HA -0.411 3.826 4.170 0.111 0.000 0.258 95 I C 0.989 177.173 176.117 0.112 0.000 1.172 95 I CA 2.481 63.839 61.300 0.097 0.000 1.430 95 I CB 0.176 38.225 38.000 0.081 0.000 1.086 95 I HN -0.097 8.158 8.210 0.074 0.000 0.440 96 S N -1.088 114.662 115.700 0.084 0.000 2.371 96 S HA -0.331 4.143 4.470 0.007 0.000 0.224 96 S C 1.656 176.353 174.600 0.161 0.000 1.029 96 S CA 3.213 61.456 58.200 0.073 0.000 0.978 96 S CB -0.317 62.910 63.200 0.045 0.000 0.833 96 S HN 0.173 8.485 8.310 0.075 0.043 0.466 97 E N 2.143 122.424 120.200 0.135 0.000 2.042 97 E HA -0.116 4.322 4.350 0.147 0.000 0.189 97 E C 2.272 178.963 176.600 0.151 0.000 0.974 97 E CA 1.962 58.442 56.400 0.134 0.000 0.806 97 E CB 0.065 29.818 29.700 0.089 0.000 0.769 97 E HN -0.182 8.134 8.360 0.106 0.107 0.451 98 V N -0.519 119.480 119.914 0.140 0.000 2.439 98 V HA -0.457 3.733 4.120 0.117 0.000 0.253 98 V C 1.693 177.885 176.094 0.164 0.000 1.074 98 V CA 4.641 67.024 62.300 0.139 0.000 1.076 98 V CB -0.494 31.407 31.823 0.130 0.000 0.664 98 V HN 0.364 8.528 8.190 0.124 0.101 0.461 99 Y N -0.198 120.139 120.300 0.062 0.000 2.153 99 Y HA -0.347 4.242 4.550 0.065 0.000 0.289 99 Y C 0.907 176.846 175.900 0.065 0.000 1.119 99 Y CA 3.171 61.307 58.100 0.060 0.000 1.116 99 Y CB 0.640 39.127 38.460 0.045 0.000 1.004 99 Y HN -0.777 7.673 8.280 0.322 0.024 0.501 100 E N -3.210 117.080 120.200 0.150 0.000 2.516 100 E HA -0.209 3.969 4.350 -0.287 0.000 0.199 100 E C 1.373 177.969 176.600 -0.007 0.000 1.069 100 E CA 2.126 58.529 56.400 0.005 0.000 0.876 100 E CB -0.661 29.162 29.700 0.205 0.000 0.843 100 E HN -0.401 8.234 8.360 0.458 0.000 0.530 101 S N -1.871 113.844 115.700 0.025 0.000 2.540 101 S HA 0.089 4.576 4.470 0.029 0.000 0.218 101 S C -0.742 173.879 174.600 0.036 0.000 0.977 101 S CA 1.163 59.385 58.200 0.037 0.000 0.918 101 S CB 0.456 63.692 63.200 0.061 0.000 0.806 101 S HN 0.121 8.353 8.310 0.058 0.112 0.496 102 E N -0.416 119.788 120.200 0.006 0.000 3.203 102 E HA 0.159 4.553 4.350 0.074 0.000 0.200 102 E C -0.212 176.387 176.600 -0.002 0.000 1.089 102 E CA 0.127 56.553 56.400 0.044 0.000 1.430 102 E CB 1.836 31.596 29.700 0.100 0.000 1.328 102 E HN -0.192 7.952 8.360 -0.056 0.183 0.580 103 R N 1.236 121.654 120.500 -0.137 0.000 2.715 103 R HA -0.321 4.019 4.340 -0.000 0.000 0.266 103 R C 0.116 176.380 176.300 -0.059 0.000 0.981 103 R CA 0.841 56.828 56.100 -0.187 0.000 1.105 103 R CB -0.171 29.678 30.300 -0.751 0.000 0.953 103 R HN 0.034 8.087 8.270 -0.208 0.093 0.432 104 D N 0.132 120.593 120.400 0.102 0.000 2.494 104 D HA 0.124 4.828 4.640 0.105 0.000 0.259 104 D C 1.249 177.630 176.300 0.134 0.000 1.109 104 D CA -1.538 52.563 54.000 0.168 0.000 1.040 104 D CB 2.435 43.437 40.800 0.337 0.000 1.175 104 D HN -0.241 8.400 8.370 0.211 -0.143 0.584 105 E N -0.712 119.595 120.200 0.179 0.000 2.187 105 E HA -0.427 3.970 4.350 0.078 0.000 0.199 105 E C 0.472 177.100 176.600 0.046 0.000 1.004 105 E CA 3.363 59.839 56.400 0.127 0.000 0.813 105 E CB -0.347 29.461 29.700 0.179 0.000 0.736 105 E HN 0.493 8.982 8.360 0.216 0.000 0.468 106 D N -4.502 115.904 120.400 0.010 0.000 2.133 106 D HA -0.253 4.047 4.640 -0.566 0.000 0.192 106 D C 1.290 177.552 176.300 -0.063 0.000 1.001 106 D CA 0.876 54.709 54.000 -0.278 0.000 0.844 106 D CB -0.704 39.946 40.800 -0.250 0.000 0.944 106 D HN -0.203 8.300 8.370 0.250 0.016 0.447 107 G N -1.238 107.584 108.800 0.036 0.000 2.141 107 G HA2 -0.333 3.677 3.960 0.083 0.000 0.195 107 G HA3 -0.333 3.661 3.960 0.056 0.000 0.195 107 G C -1.369 173.610 174.900 0.133 0.000 1.012 107 G CA -0.295 44.853 45.100 0.079 0.000 0.696 107 G HN 0.049 8.282 8.290 0.065 0.096 0.508 108 F N 0.281 120.208 119.950 -0.038 0.000 2.557 108 F HA 0.214 4.743 4.527 0.004 0.000 0.316 108 F C -1.796 173.636 175.800 -0.613 0.000 1.141 108 F CA -2.432 55.447 58.000 -0.202 0.000 0.922 108 F CB 2.899 41.749 39.000 -0.250 0.000 1.194 108 F HN -0.784 7.859 8.300 0.167 -0.242 0.443 109 L N 3.762 124.979 121.223 -0.010 0.000 2.436 109 L HA 0.029 4.267 4.340 -0.171 0.000 0.265 109 L C -1.741 174.796 176.870 -0.555 0.000 1.168 109 L CA -0.082 54.644 54.840 -0.189 0.000 0.815 109 L CB 1.552 43.681 42.059 0.117 0.000 1.109 109 L HN 0.021 8.383 8.230 0.398 0.107 0.462 110 Y N -0.180 120.151 120.300 0.051 0.000 2.349 110 Y HA 0.310 5.003 4.550 -0.058 -0.177 0.324 110 Y C -1.220 174.653 175.900 -0.044 0.000 1.005 110 Y CA -1.140 56.949 58.100 -0.019 0.000 1.240 110 Y CB 1.514 39.974 38.460 -0.001 0.000 1.117 110 Y HN 0.290 8.636 8.280 0.110 0.000 0.463 111 M N 0.959 120.586 119.600 0.044 0.000 2.465 111 M HA 0.567 5.109 4.480 -0.006 -0.066 0.316 111 M C -1.682 174.615 176.300 -0.005 0.000 1.121 111 M CA -0.838 54.464 55.300 0.004 0.000 0.934 111 M CB 3.908 36.503 32.600 -0.008 0.000 1.692 111 M HN 0.682 8.866 8.290 0.005 0.109 0.444 112 V N 2.021 121.934 119.914 -0.002 0.000 2.409 112 V HA 0.799 5.090 4.120 -0.106 -0.235 0.291 112 V C -0.619 175.493 176.094 0.031 0.000 1.020 112 V CA -1.539 60.734 62.300 -0.045 0.000 0.848 112 V CB 2.237 34.019 31.823 -0.070 0.000 0.990 112 V HN 0.545 8.737 8.190 0.004 0.000 0.430 113 Y N 5.666 125.988 120.300 0.037 0.000 2.419 113 Y HA 0.912 5.679 4.550 0.052 -0.186 0.328 113 Y C -2.221 173.733 175.900 0.091 0.000 1.162 113 Y CA -3.521 54.636 58.100 0.093 0.000 1.174 113 Y CB 2.538 41.133 38.460 0.226 0.000 1.228 113 Y HN 0.243 8.398 8.280 -0.208 0.000 0.473 114 A N -0.567 122.414 122.820 0.268 0.000 2.483 114 A HA 0.205 4.642 4.320 0.194 0.000 0.294 114 A C -2.303 175.388 177.584 0.178 0.000 1.077 114 A CA 0.008 52.120 52.037 0.126 0.000 0.633 114 A CB 2.411 21.307 19.000 -0.174 0.000 1.318 114 A HN 0.123 8.448 8.150 0.292 0.000 0.455 115 S N -0.124 115.637 115.700 0.102 0.000 2.685 115 S HA 0.057 4.780 4.470 0.146 -0.166 0.240 115 S C -0.730 173.956 174.600 0.144 0.000 0.967 115 S CA 0.271 58.543 58.200 0.121 0.000 1.009 115 S CB -0.803 62.444 63.200 0.078 0.000 0.776 115 S HN 0.126 8.644 8.310 0.029 -0.191 0.467 116 Q N -0.533 119.360 119.800 0.154 0.000 2.263 116 Q HA 0.161 4.628 4.340 0.212 0.000 0.262 116 Q C -1.635 174.503 176.000 0.231 0.000 0.984 116 Q CA 0.064 55.966 55.803 0.165 0.000 0.813 116 Q CB 2.570 31.328 28.738 0.033 0.000 1.299 116 Q HN -0.613 7.624 8.270 0.120 0.105 0.428 117 E N 4.436 124.673 120.200 0.062 0.000 2.489 117 E HA 0.008 4.387 4.350 0.049 0.000 0.204 117 E C -0.880 175.627 176.600 -0.154 0.000 1.006 117 E CA 0.601 56.886 56.400 -0.191 0.000 0.936 117 E CB 0.354 29.388 29.700 -1.110 0.000 1.002 117 E HN 0.238 8.601 8.360 0.006 0.000 0.488 118 T N -3.576 110.935 114.554 -0.071 0.000 3.624 118 T HA 0.198 4.395 4.350 -0.254 0.000 0.244 118 T C -0.286 174.366 174.700 -0.080 0.000 1.063 118 T CA -1.274 60.738 62.100 -0.146 0.000 1.252 118 T CB -0.936 67.852 68.868 -0.133 0.000 1.021 118 T HN -0.375 7.834 8.240 0.017 0.042 0.590 119 F N 0.665 120.565 119.950 -0.083 0.000 2.530 119 F HA 0.195 4.678 4.527 -0.072 0.000 0.292 119 F C 0.976 176.760 175.800 -0.028 0.000 1.109 119 F CA -0.407 57.547 58.000 -0.075 0.000 1.450 119 F CB -0.734 38.179 39.000 -0.145 0.000 1.114 119 F HN -0.233 7.997 8.300 -0.116 0.000 0.560 120 G N 0.000 108.279 108.800 -0.869 0.000 5.446 120 G HA2 0.000 nan 3.960 nan 0.000 0.244 120 G HA3 0.000 3.631 3.960 -0.549 0.000 0.244 120 G CA 0.000 44.789 45.100 -0.518 0.000 0.502 120 G HN 0.000 7.385 8.290 -1.508 0.000 0.925