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 1owa_1_A DATA FIRST_RESID 1 DATA SEQUENCE MEQFPKETVV ESSGPKVLET AEEIQERRQE VLTRYQSFKE RVAERGQKLE DATA SEQUENCE DSYHLQVFKR DADDLGKWIM EKVNILTDKS YEDPTNIQGK YQKHQSLEAE DATA SEQUENCE VQTKSRLMSE LEKTREERFT MGHSAHEETK AHIEELRHLW DLLLELTLEK DATA SEQUENCE GDQLLR 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 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 E N 1.141 121.353 120.200 0.019 0.000 2.107 2 E HA -0.110 4.262 4.350 0.036 0.000 0.191 2 E C 0.053 176.686 176.600 0.056 0.000 0.982 2 E CA 0.634 57.054 56.400 0.034 0.000 0.809 2 E CB 0.450 30.166 29.700 0.028 0.000 0.756 2 E HN 0.231 8.599 8.360 0.014 0.000 0.459 3 Q N -0.966 118.863 119.800 0.048 0.000 2.373 3 Q HA -0.030 4.366 4.340 0.094 0.000 0.255 3 Q C -0.782 175.280 176.000 0.102 0.000 0.980 3 Q CA -0.300 55.549 55.803 0.076 0.000 0.882 3 Q CB 0.531 29.299 28.738 0.049 0.000 1.249 3 Q HN -0.379 7.909 8.270 0.030 0.000 0.438 4 F N 3.901 123.852 119.950 0.001 0.000 2.420 4 F HA 0.234 4.761 4.527 0.001 0.000 0.352 4 F C -1.610 174.191 175.800 0.001 0.000 1.108 4 F CA -2.630 55.371 58.000 0.001 0.000 1.162 4 F CB 0.877 39.877 39.000 0.001 0.000 1.118 4 F HN 0.052 8.510 8.300 0.263 0.000 0.510 5 P HA 0.082 4.404 4.420 -0.164 0.000 0.276 5 P C -1.526 175.610 177.300 -0.274 0.000 1.235 5 P CA -0.464 62.420 63.100 -0.360 0.000 0.772 5 P CB 0.791 32.263 31.700 -0.379 0.000 0.871 6 K N 2.422 122.795 120.400 -0.044 0.000 2.298 6 K HA 0.009 4.427 4.320 0.163 0.000 0.280 6 K C -0.053 176.554 176.600 0.012 0.000 1.032 6 K CA 0.029 56.347 56.287 0.053 0.000 0.958 6 K CB 0.574 33.107 32.500 0.055 0.000 0.978 6 K HN 0.161 8.389 8.250 -0.037 0.000 0.472 7 E N 3.580 123.816 120.200 0.060 0.000 2.146 7 E HA 0.118 4.469 4.350 0.001 0.000 0.282 7 E C -0.415 176.203 176.600 0.030 0.000 0.989 7 E CA -0.492 55.929 56.400 0.035 0.000 0.799 7 E CB 0.881 30.620 29.700 0.065 0.000 1.088 7 E HN 0.128 8.560 8.360 0.121 0.000 0.397 8 T N 5.028 119.590 114.554 0.013 0.000 2.794 8 T HA 0.025 4.385 4.350 0.016 0.000 0.296 8 T C -0.455 174.253 174.700 0.013 0.000 0.949 8 T CA 0.273 62.380 62.100 0.012 0.000 1.101 8 T CB 0.386 69.256 68.868 0.004 0.000 0.905 8 T HN 0.240 8.482 8.240 0.003 0.000 0.516 9 V N 6.853 126.776 119.914 0.015 0.000 2.432 9 V HA 0.048 4.177 4.120 0.014 0.000 0.275 9 V C -0.294 175.805 176.094 0.009 0.000 1.043 9 V CA -0.525 61.783 62.300 0.013 0.000 0.925 9 V CB 0.666 32.498 31.823 0.015 0.000 0.985 9 V HN 0.270 8.470 8.190 0.016 0.000 0.466 10 V N 7.338 127.256 119.914 0.008 0.000 2.508 10 V HA -0.138 3.985 4.120 0.004 0.000 0.281 10 V C -0.137 175.960 176.094 0.005 0.000 1.041 10 V CA 0.751 63.054 62.300 0.005 0.000 1.016 10 V CB 0.219 32.044 31.823 0.004 0.000 0.984 10 V HN 0.380 8.575 8.190 0.008 0.000 0.478 11 E N 3.443 123.645 120.200 0.004 0.000 2.791 11 E HA -0.422 3.930 4.350 0.004 0.000 0.271 11 E C -0.638 175.965 176.600 0.005 0.000 1.044 11 E CA 0.849 57.252 56.400 0.004 0.000 0.814 11 E CB -0.939 28.763 29.700 0.004 0.000 1.400 11 E HN 0.572 8.934 8.360 0.004 0.000 0.423 12 S N -1.552 114.151 115.700 0.006 0.000 2.371 12 S HA -0.146 4.329 4.470 0.007 0.000 0.224 12 S C 0.899 175.503 174.600 0.006 0.000 1.029 12 S CA 2.609 60.813 58.200 0.007 0.000 0.978 12 S CB 0.192 63.397 63.200 0.009 0.000 0.833 12 S HN -0.430 7.850 8.310 0.006 0.034 0.466 13 S N -0.285 115.418 115.700 0.006 0.000 2.561 13 S HA 0.064 4.538 4.470 0.006 0.000 0.225 13 S C -0.327 174.276 174.600 0.004 0.000 0.977 13 S CA 1.369 59.572 58.200 0.005 0.000 0.926 13 S CB 0.454 63.657 63.200 0.005 0.000 0.769 13 S HN 0.105 8.419 8.310 0.006 0.000 0.533 14 G N 0.957 109.759 108.800 0.004 0.000 4.138 14 G HA2 0.142 4.104 3.960 0.003 0.000 0.335 14 G HA3 0.142 4.104 3.960 0.003 0.000 0.335 14 G C -2.816 172.086 174.900 0.003 0.000 1.517 14 G CA -1.538 43.564 45.100 0.003 0.000 0.960 14 G HN -0.433 7.673 8.290 0.004 0.186 0.493 15 P HA 0.019 4.441 4.420 0.004 0.000 0.276 15 P C -0.661 176.641 177.300 0.003 0.000 1.243 15 P CA -0.799 62.303 63.100 0.004 0.000 0.768 15 P CB 0.918 32.621 31.700 0.004 0.000 0.856 16 K N 4.846 125.247 120.400 0.003 0.000 2.262 16 K HA 0.014 4.335 4.320 0.002 0.000 0.288 16 K C -0.530 176.071 176.600 0.003 0.000 1.090 16 K CA -0.355 55.933 56.287 0.002 0.000 0.918 16 K CB -0.138 32.363 32.500 0.002 0.000 1.139 16 K HN 0.134 8.385 8.250 0.003 0.000 0.462 17 V N 5.190 125.106 119.914 0.002 0.000 2.530 17 V HA -0.057 4.065 4.120 0.003 0.000 0.282 17 V C 0.079 176.175 176.094 0.002 0.000 1.048 17 V CA -0.575 61.727 62.300 0.003 0.000 0.997 17 V CB 0.656 32.480 31.823 0.003 0.000 0.987 17 V HN 0.168 8.359 8.190 0.002 0.000 0.477 18 L N 7.804 129.029 121.223 0.003 0.000 2.407 18 L HA 0.035 4.376 4.340 0.002 0.000 0.282 18 L C -0.430 176.441 176.870 0.003 0.000 1.110 18 L CA -0.028 54.813 54.840 0.002 0.000 0.863 18 L CB -0.420 41.641 42.059 0.003 0.000 1.207 18 L HN 0.306 8.537 8.230 0.003 0.000 0.454 19 E N 5.033 125.234 120.200 0.002 0.000 2.182 19 E HA 0.279 4.631 4.350 0.003 0.000 0.258 19 E C -0.932 175.668 176.600 0.001 0.000 0.879 19 E CA -1.006 55.395 56.400 0.002 0.000 0.754 19 E CB 1.906 31.606 29.700 0.001 0.000 1.162 19 E HN 0.084 8.445 8.360 0.001 0.000 0.419 20 T N 5.294 119.849 114.554 0.002 0.000 2.882 20 T HA 0.141 4.492 4.350 0.001 0.000 0.287 20 T C 0.665 175.365 174.700 0.000 0.000 1.014 20 T CA -0.285 61.816 62.100 0.001 0.000 1.049 20 T CB 1.376 70.245 68.868 0.002 0.000 1.001 20 T HN -0.107 8.349 8.240 0.002 -0.214 0.525 21 A N 4.556 127.376 122.820 -0.000 0.000 1.877 21 A HA -0.333 3.986 4.320 -0.002 0.000 0.216 21 A C 2.218 179.801 177.584 -0.000 0.000 1.186 21 A CA 3.520 55.556 52.037 -0.001 0.000 0.620 21 A CB -0.659 18.340 19.000 -0.001 0.000 0.822 21 A HN 0.668 8.817 8.150 -0.000 0.000 0.443 22 E N -1.493 118.707 120.200 0.001 0.000 2.072 22 E HA -0.298 4.052 4.350 0.001 0.000 0.190 22 E C 2.498 179.100 176.600 0.003 0.000 0.982 22 E CA 3.149 59.550 56.400 0.002 0.000 0.803 22 E CB -0.435 29.266 29.700 0.002 0.000 0.755 22 E HN 0.514 8.874 8.360 0.001 0.000 0.453 23 E N -0.223 119.978 120.200 0.003 0.000 2.051 23 E HA -0.283 4.070 4.350 0.005 0.000 0.192 23 E C 2.638 179.240 176.600 0.005 0.000 0.991 23 E CA 3.217 59.620 56.400 0.004 0.000 0.799 23 E CB -0.214 29.488 29.700 0.004 0.000 0.748 23 E HN 0.139 8.438 8.360 0.002 0.062 0.449 24 I N -0.312 120.260 120.570 0.003 0.000 2.202 24 I HA -0.492 3.680 4.170 0.004 0.000 0.242 24 I C 1.826 177.944 176.117 0.002 0.000 1.091 24 I CA 3.773 65.074 61.300 0.002 0.000 1.368 24 I CB -0.108 37.891 38.000 -0.000 0.000 1.058 24 I HN 0.765 8.834 8.210 0.002 0.143 0.410 25 Q N 0.314 120.114 119.800 0.001 0.000 2.096 25 Q HA -0.424 3.914 4.340 -0.002 0.000 0.204 25 Q C 2.348 178.350 176.000 0.004 0.000 0.982 25 Q CA 3.827 59.630 55.803 0.000 0.000 0.850 25 Q CB -0.258 28.480 28.738 -0.001 0.000 0.901 25 Q HN 0.539 8.676 8.270 0.000 0.134 0.422 26 E N -0.689 119.514 120.200 0.005 0.000 2.051 26 E HA -0.366 3.989 4.350 0.008 0.000 0.192 26 E C 2.454 179.061 176.600 0.012 0.000 0.991 26 E CA 2.889 59.294 56.400 0.008 0.000 0.799 26 E CB -0.288 29.417 29.700 0.008 0.000 0.748 26 E HN 0.456 8.698 8.360 0.005 0.121 0.449 27 R N -0.785 119.722 120.500 0.012 0.000 2.096 27 R HA -0.294 4.058 4.340 0.020 0.000 0.235 27 R C 2.189 178.500 176.300 0.017 0.000 1.127 27 R CA 2.959 59.068 56.100 0.016 0.000 0.968 27 R CB -0.016 30.293 30.300 0.014 0.000 0.861 27 R HN -0.304 7.972 8.270 0.009 0.000 0.440 28 R N -0.645 119.861 120.500 0.010 0.000 2.081 28 R HA -0.316 4.026 4.340 0.004 0.000 0.235 28 R C 2.375 178.681 176.300 0.010 0.000 1.131 28 R CA 2.660 58.763 56.100 0.005 0.000 0.960 28 R CB -0.843 29.455 30.300 -0.004 0.000 0.856 28 R HN 0.359 8.406 8.270 0.007 0.227 0.436 29 Q N -1.652 118.156 119.800 0.012 0.000 2.084 29 Q HA -0.387 3.961 4.340 0.013 0.000 0.202 29 Q C 2.388 178.407 176.000 0.031 0.000 0.978 29 Q CA 3.304 59.117 55.803 0.017 0.000 0.844 29 Q CB -0.316 28.431 28.738 0.015 0.000 0.898 29 Q HN -0.037 8.159 8.270 0.010 0.081 0.426 30 E N 0.115 120.335 120.200 0.034 0.000 2.077 30 E HA -0.321 4.057 4.350 0.046 0.000 0.193 30 E C 2.480 179.123 176.600 0.072 0.000 0.989 30 E CA 3.087 59.516 56.400 0.048 0.000 0.800 30 E CB -0.049 29.677 29.700 0.043 0.000 0.746 30 E HN -0.733 7.643 8.360 0.028 0.000 0.452 31 V N -0.157 119.797 119.914 0.067 0.000 2.343 31 V HA -0.442 3.750 4.120 0.120 0.000 0.247 31 V C 2.202 178.368 176.094 0.121 0.000 1.051 31 V CA 4.402 66.756 62.300 0.091 0.000 1.036 31 V CB -0.556 31.297 31.823 0.050 0.000 0.654 31 V HN -0.245 7.974 8.190 0.047 0.000 0.451 32 L N -1.143 120.124 121.223 0.074 0.000 2.017 32 L HA -0.446 3.925 4.340 0.052 0.000 0.208 32 L C 2.291 179.247 176.870 0.142 0.000 1.073 32 L CA 3.428 58.313 54.840 0.074 0.000 0.745 32 L CB -0.599 41.473 42.059 0.022 0.000 0.894 32 L HN -0.333 7.925 8.230 0.046 0.000 0.432 33 T N -0.104 114.517 114.554 0.110 0.000 2.777 33 T HA -0.412 3.998 4.350 0.100 0.000 0.266 33 T C 1.772 176.555 174.700 0.138 0.000 1.040 33 T CA 5.179 67.342 62.100 0.105 0.000 1.141 33 T CB -0.328 68.580 68.868 0.067 0.000 0.868 33 T HN -0.439 7.852 8.240 0.085 0.000 0.444 34 R N 1.528 122.129 120.500 0.169 0.000 2.081 34 R HA -0.408 4.009 4.340 0.128 0.000 0.235 34 R C 1.581 178.113 176.300 0.387 0.000 1.131 34 R CA 3.479 59.715 56.100 0.226 0.000 0.960 34 R CB -0.106 30.355 30.300 0.269 0.000 0.856 34 R HN 0.104 8.396 8.270 0.152 0.069 0.436 35 Y N 0.042 120.484 120.300 0.236 0.000 2.165 35 Y HA -0.483 4.252 4.550 0.309 0.000 0.286 35 Y C 1.709 177.730 175.900 0.201 0.000 1.155 35 Y CA 3.672 61.906 58.100 0.224 0.000 1.164 35 Y CB -0.113 38.396 38.460 0.081 0.000 0.978 35 Y HN 0.318 8.632 8.280 0.383 0.195 0.513 36 Q N -1.439 118.518 119.800 0.263 0.000 2.096 36 Q HA -0.438 3.981 4.340 0.132 0.000 0.204 36 Q C 2.425 178.445 176.000 0.032 0.000 0.982 36 Q CA 2.770 58.652 55.803 0.132 0.000 0.850 36 Q CB -0.912 27.901 28.738 0.126 0.000 0.901 36 Q HN -0.437 8.011 8.270 0.309 0.008 0.422 37 S N 0.294 116.009 115.700 0.026 0.000 2.368 37 S HA -0.192 4.504 4.470 -0.066 -0.266 0.225 37 S C 2.073 176.587 174.600 -0.143 0.000 1.030 37 S CA 2.887 61.039 58.200 -0.080 0.000 0.999 37 S CB -0.605 62.508 63.200 -0.146 0.000 0.844 37 S HN -0.746 7.523 8.310 0.078 0.088 0.459 38 F N 1.380 121.255 119.950 -0.125 0.000 2.102 38 F HA -0.374 4.090 4.527 -0.105 0.000 0.298 38 F C 1.892 177.579 175.800 -0.189 0.000 1.105 38 F CA 4.159 62.063 58.000 -0.161 0.000 1.239 38 F CB -0.215 38.655 39.000 -0.218 0.000 0.991 38 F HN -0.390 7.911 8.300 0.147 0.088 0.474 39 K N -1.958 118.396 120.400 -0.077 0.000 2.097 39 K HA -0.364 3.892 4.320 -0.107 0.000 0.206 39 K C 2.683 179.254 176.600 -0.048 0.000 1.049 39 K CA 2.706 58.929 56.287 -0.106 0.000 0.933 39 K CB -0.915 31.503 32.500 -0.137 0.000 0.717 39 K HN -0.135 8.042 8.250 -0.122 0.000 0.442 40 E N -0.643 119.530 120.200 -0.045 0.000 2.085 40 E HA -0.364 3.970 4.350 -0.026 0.000 0.194 40 E C 2.734 179.307 176.600 -0.045 0.000 0.994 40 E CA 3.090 59.466 56.400 -0.040 0.000 0.801 40 E CB -0.298 29.375 29.700 -0.045 0.000 0.743 40 E HN 0.199 8.314 8.360 -0.048 0.216 0.453 41 R N -1.331 119.132 120.500 -0.062 0.000 2.075 41 R HA -0.279 4.026 4.340 -0.059 0.000 0.232 41 R C 2.575 178.859 176.300 -0.027 0.000 1.126 41 R CA 3.192 59.258 56.100 -0.057 0.000 0.963 41 R CB -0.021 30.228 30.300 -0.085 0.000 0.858 41 R HN -0.036 8.083 8.270 -0.077 0.104 0.435 42 V N -0.148 119.757 119.914 -0.016 0.000 2.332 42 V HA -0.450 3.669 4.120 -0.001 0.000 0.248 42 V C 1.656 177.744 176.094 -0.010 0.000 1.055 42 V CA 3.120 65.415 62.300 -0.008 0.000 1.038 42 V CB -0.947 30.869 31.823 -0.012 0.000 0.651 42 V HN -0.149 7.945 8.190 -0.018 0.085 0.450 43 A N -1.103 121.708 122.820 -0.014 0.000 1.908 43 A HA -0.363 3.952 4.320 -0.007 0.000 0.218 43 A C 1.970 179.547 177.584 -0.011 0.000 1.181 43 A CA 3.094 55.125 52.037 -0.011 0.000 0.627 43 A CB -0.699 18.295 19.000 -0.010 0.000 0.818 43 A HN -0.367 7.772 8.150 -0.019 0.000 0.445 44 E N -2.985 117.206 120.200 -0.016 0.000 2.110 44 E HA -0.393 3.948 4.350 -0.015 0.000 0.193 44 E C 2.069 178.661 176.600 -0.013 0.000 0.988 44 E CA 2.263 58.653 56.400 -0.016 0.000 0.804 44 E CB -0.127 29.559 29.700 -0.023 0.000 0.745 44 E HN -0.827 7.521 8.360 -0.020 0.000 0.458 45 R N -3.494 116.999 120.500 -0.011 0.000 2.091 45 R HA -0.170 4.166 4.340 -0.008 0.000 0.238 45 R C 1.820 178.117 176.300 -0.004 0.000 1.136 45 R CA 0.348 56.444 56.100 -0.006 0.000 0.959 45 R CB 0.016 30.315 30.300 -0.002 0.000 0.856 45 R HN -0.609 7.557 8.270 -0.012 0.097 0.437 46 G N -0.440 108.358 108.800 -0.004 0.000 2.326 46 G HA2 -0.239 3.722 3.960 0.001 0.000 0.286 46 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.286 46 G C -0.943 173.956 174.900 -0.003 0.000 0.927 46 G CA 0.491 45.591 45.100 -0.001 0.000 1.553 46 G HN -0.537 7.740 8.290 -0.005 0.010 0.415 47 Q N 4.428 124.226 119.800 -0.003 0.000 2.293 47 Q HA -0.169 4.165 4.340 -0.010 0.000 0.263 47 Q C -0.169 175.827 176.000 -0.007 0.000 1.002 47 Q CA 0.076 55.875 55.803 -0.007 0.000 0.910 47 Q CB 0.600 29.333 28.738 -0.009 0.000 1.185 47 Q HN -0.227 8.043 8.270 0.000 0.000 0.401 48 K N 3.914 124.307 120.400 -0.011 0.000 2.276 48 K HA 0.011 4.329 4.320 -0.003 0.000 0.285 48 K C -0.670 175.915 176.600 -0.024 0.000 1.062 48 K CA -0.762 55.518 56.287 -0.011 0.000 0.918 48 K CB 0.209 32.704 32.500 -0.009 0.000 1.055 48 K HN 0.332 8.574 8.250 -0.013 0.000 0.477 49 L N 1.011 122.220 121.223 -0.024 0.000 3.040 49 L HA -0.283 4.027 4.340 -0.050 0.000 0.594 49 L C -0.662 176.153 176.870 -0.091 0.000 1.002 49 L CA 0.778 55.585 54.840 -0.056 0.000 1.305 49 L CB -1.405 40.619 42.059 -0.058 0.000 1.539 49 L HN 0.455 8.681 8.230 -0.007 0.000 0.746 50 E N 2.012 122.145 120.200 -0.111 0.000 3.861 50 E HA -0.058 4.193 4.350 -0.164 0.000 0.192 50 E C -1.054 175.455 176.600 -0.151 0.000 1.242 50 E CA -0.218 56.104 56.400 -0.129 0.000 1.010 50 E CB 1.004 30.663 29.700 -0.068 0.000 2.909 50 E HN -0.026 8.278 8.360 -0.093 0.000 0.796 51 D N 1.716 122.077 120.400 -0.066 0.000 2.339 51 D HA 0.024 4.634 4.640 -0.051 0.000 0.241 51 D C -0.273 176.045 176.300 0.030 0.000 1.183 51 D CA 0.019 54.004 54.000 -0.025 0.000 0.859 51 D CB -0.336 40.468 40.800 0.007 0.000 1.067 51 D HN 0.053 8.399 8.370 -0.040 0.000 0.484 52 S N 2.286 118.023 115.700 0.063 0.000 2.585 52 S HA -0.031 4.527 4.470 0.147 0.000 0.273 52 S C 1.667 176.320 174.600 0.088 0.000 1.339 52 S CA -0.176 58.101 58.200 0.128 0.000 1.028 52 S CB 1.165 64.534 63.200 0.281 0.000 0.906 52 S HN 0.285 8.624 8.310 0.050 0.000 0.528 53 Y N 1.166 121.525 120.300 0.098 0.000 2.421 53 Y HA -0.042 4.673 4.550 0.026 -0.149 0.292 53 Y C 1.371 177.267 175.900 -0.006 0.000 1.136 53 Y CA 1.858 59.961 58.100 0.005 0.000 1.255 53 Y CB -1.051 37.364 38.460 -0.075 0.000 0.991 53 Y HN 0.625 9.018 8.280 0.188 0.000 0.552 54 H N -0.570 118.220 119.070 -0.467 0.000 2.387 54 H HA -0.351 4.110 4.556 -0.158 0.000 0.299 54 H C 1.796 177.120 175.328 -0.006 0.000 1.099 54 H CA 4.683 60.579 56.048 -0.252 0.000 1.315 54 H CB -0.509 29.053 29.762 -0.333 0.000 1.380 54 H HN 0.078 7.923 8.280 -0.648 0.047 0.513 55 L N -1.489 119.809 121.223 0.126 0.000 2.046 55 L HA -0.437 3.972 4.340 0.115 0.000 0.208 55 L C 2.134 179.113 176.870 0.181 0.000 1.077 55 L CA 3.737 58.655 54.840 0.130 0.000 0.747 55 L CB -0.431 41.678 42.059 0.083 0.000 0.896 55 L HN -0.502 7.778 8.230 0.103 0.012 0.432 56 Q N -1.340 118.544 119.800 0.140 0.000 2.119 56 Q HA -0.347 4.064 4.340 0.118 0.000 0.201 56 Q C 2.646 178.724 176.000 0.131 0.000 0.972 56 Q CA 3.155 59.034 55.803 0.127 0.000 0.847 56 Q CB -0.138 28.669 28.738 0.113 0.000 0.903 56 Q HN -0.494 7.761 8.270 0.122 0.089 0.433 57 V N 0.795 120.797 119.914 0.146 0.000 2.295 57 V HA -0.487 3.693 4.120 0.100 0.000 0.246 57 V C 1.579 177.751 176.094 0.130 0.000 1.049 57 V CA 4.941 67.318 62.300 0.129 0.000 1.024 57 V CB -0.355 31.545 31.823 0.129 0.000 0.648 57 V HN 0.176 8.221 8.190 0.143 0.231 0.447 58 F N 0.569 120.542 119.950 0.038 0.000 2.134 58 F HA -0.326 4.215 4.527 0.024 0.000 0.299 58 F C 1.382 177.199 175.800 0.027 0.000 1.097 58 F CA 3.233 61.249 58.000 0.027 0.000 1.264 58 F CB 0.298 39.309 39.000 0.018 0.000 1.001 58 F HN 0.681 8.978 8.300 0.315 0.193 0.479 59 K N -0.885 119.614 120.400 0.165 0.000 2.097 59 K HA -0.464 3.871 4.320 0.024 0.000 0.206 59 K C 2.156 178.740 176.600 -0.027 0.000 1.049 59 K CA 3.412 59.731 56.287 0.054 0.000 0.933 59 K CB -0.157 32.399 32.500 0.094 0.000 0.717 59 K HN 0.206 8.396 8.250 0.260 0.216 0.442 60 R N -2.228 118.272 120.500 -0.000 0.000 2.081 60 R HA -0.231 4.112 4.340 0.005 0.000 0.235 60 R C 2.483 178.757 176.300 -0.043 0.000 1.131 60 R CA 2.334 58.431 56.100 -0.005 0.000 0.960 60 R CB -0.763 29.549 30.300 0.020 0.000 0.856 60 R HN 0.295 8.365 8.270 0.040 0.224 0.436 61 D N -0.385 119.952 120.400 -0.105 0.000 2.144 61 D HA -0.200 4.385 4.640 -0.090 0.000 0.199 61 D C 2.069 178.272 176.300 -0.162 0.000 0.984 61 D CA 3.215 57.123 54.000 -0.154 0.000 0.834 61 D CB -0.621 40.036 40.800 -0.238 0.000 0.955 61 D HN 0.114 8.336 8.370 -0.105 0.085 0.465 62 A N -0.453 122.245 122.820 -0.203 0.000 1.902 62 A HA -0.342 3.976 4.320 -0.004 0.000 0.217 62 A C 1.844 179.457 177.584 0.049 0.000 1.181 62 A CA 3.147 55.172 52.037 -0.020 0.000 0.623 62 A CB -0.562 18.449 19.000 0.018 0.000 0.818 62 A HN -0.226 7.655 8.150 -0.292 0.093 0.443 63 D N -1.655 118.755 120.400 0.017 0.000 2.123 63 D HA -0.242 4.434 4.640 0.061 0.000 0.200 63 D C 2.371 178.705 176.300 0.056 0.000 0.976 63 D CA 3.146 57.171 54.000 0.042 0.000 0.831 63 D CB -0.484 40.333 40.800 0.029 0.000 0.974 63 D HN -0.615 7.744 8.370 -0.018 0.000 0.469 64 D N 0.698 121.121 120.400 0.039 0.000 2.144 64 D HA -0.224 4.470 4.640 0.090 0.000 0.199 64 D C 2.496 178.865 176.300 0.116 0.000 0.984 64 D CA 3.058 57.100 54.000 0.070 0.000 0.834 64 D CB -0.245 40.578 40.800 0.038 0.000 0.955 64 D HN -0.023 8.289 8.370 0.010 0.063 0.465 65 L N -0.062 121.193 121.223 0.053 0.000 2.012 65 L HA -0.221 4.152 4.340 0.055 0.000 0.210 65 L C 2.141 179.121 176.870 0.183 0.000 1.073 65 L CA 3.235 58.111 54.840 0.061 0.000 0.748 65 L CB -0.803 41.217 42.059 -0.066 0.000 0.891 65 L HN 0.558 8.566 8.230 0.007 0.226 0.431 66 G N -3.269 105.613 108.800 0.136 0.000 2.408 66 G HA2 -0.395 3.663 3.960 0.163 0.000 0.217 66 G HA3 -0.395 3.635 3.960 0.115 0.000 0.217 66 G C 0.814 175.808 174.900 0.158 0.000 1.150 66 G CA 1.686 46.873 45.100 0.146 0.000 0.776 66 G HN -0.290 8.059 8.290 0.100 0.000 0.542 67 K N 4.097 124.586 120.400 0.148 0.000 2.026 67 K HA -0.310 4.062 4.320 0.086 0.000 0.208 67 K C 1.473 178.174 176.600 0.169 0.000 1.048 67 K CA 2.734 59.098 56.287 0.128 0.000 0.929 67 K CB -0.097 32.469 32.500 0.110 0.000 0.713 67 K HN 0.209 8.330 8.250 0.134 0.209 0.439 68 W N -0.747 120.590 121.300 0.062 0.000 2.358 68 W HA -0.266 4.427 4.660 0.055 0.000 0.303 68 W C 1.761 178.318 176.519 0.062 0.000 1.208 68 W CA 3.915 61.308 57.345 0.081 0.000 1.274 68 W CB 0.223 29.775 29.460 0.152 0.000 1.138 68 W HN 0.474 8.774 8.180 0.393 0.116 0.515 69 I N -1.521 119.255 120.570 0.343 0.000 2.315 69 I HA -0.587 3.546 4.170 -0.061 0.000 0.248 69 I C 1.965 178.045 176.117 -0.062 0.000 1.117 69 I CA 2.798 64.164 61.300 0.110 0.000 1.404 69 I CB -0.920 37.215 38.000 0.225 0.000 1.071 69 I HN -0.702 7.791 8.210 0.473 0.000 0.419 70 M N -0.570 119.030 119.600 0.001 0.000 2.202 70 M HA -0.504 3.966 4.480 -0.017 0.000 0.262 70 M C 2.424 178.675 176.300 -0.081 0.000 1.063 70 M CA 4.684 59.971 55.300 -0.023 0.000 1.097 70 M CB -0.560 32.050 32.600 0.015 0.000 1.382 70 M HN 0.240 8.486 8.290 0.075 0.089 0.413 71 E N -0.097 120.019 120.200 -0.140 0.000 2.047 71 E HA -0.359 3.921 4.350 -0.116 0.000 0.191 71 E C 2.444 178.902 176.600 -0.236 0.000 0.987 71 E CA 3.361 59.652 56.400 -0.181 0.000 0.799 71 E CB -0.340 29.224 29.700 -0.226 0.000 0.752 71 E HN -0.131 8.026 8.360 -0.136 0.122 0.449 72 K N -0.443 119.731 120.400 -0.377 0.000 2.097 72 K HA -0.277 3.848 4.320 -0.325 0.000 0.206 72 K C 2.822 179.294 176.600 -0.212 0.000 1.049 72 K CA 3.166 59.233 56.287 -0.365 0.000 0.933 72 K CB 0.033 32.193 32.500 -0.566 0.000 0.717 72 K HN -0.722 7.233 8.250 -0.491 0.000 0.442 73 V N -0.032 119.782 119.914 -0.168 0.000 2.358 73 V HA -0.445 3.618 4.120 -0.096 0.000 0.246 73 V C 0.986 177.046 176.094 -0.058 0.000 1.047 73 V CA 3.243 65.486 62.300 -0.095 0.000 1.035 73 V CB 0.103 31.889 31.823 -0.061 0.000 0.658 73 V HN 0.452 8.417 8.190 -0.187 0.113 0.452 74 N N 0.099 118.767 118.700 -0.054 0.000 2.142 74 N HA -0.319 4.431 4.740 0.016 0.000 0.186 74 N C 2.225 177.732 175.510 -0.006 0.000 1.023 74 N CA 4.103 57.144 53.050 -0.015 0.000 0.852 74 N CB 0.075 38.548 38.487 -0.023 0.000 0.998 74 N HN -0.138 8.087 8.380 -0.079 0.108 0.424 75 I N 1.700 122.240 120.570 -0.050 0.000 2.286 75 I HA -0.377 4.025 4.170 -0.020 -0.245 0.248 75 I C 1.166 177.270 176.117 -0.022 0.000 1.115 75 I CA 3.126 64.400 61.300 -0.042 0.000 1.392 75 I CB 0.117 38.068 38.000 -0.082 0.000 1.065 75 I HN 0.140 8.298 8.210 -0.087 0.000 0.418 76 L N -1.390 119.806 121.223 -0.046 0.000 2.046 76 L HA -0.440 3.877 4.340 -0.039 0.000 0.208 76 L C 2.287 179.150 176.870 -0.011 0.000 1.077 76 L CA 3.356 58.172 54.840 -0.039 0.000 0.747 76 L CB -0.353 41.668 42.059 -0.062 0.000 0.896 76 L HN 0.088 8.066 8.230 -0.071 0.211 0.432 77 T N 0.699 115.260 114.554 0.011 0.000 2.867 77 T HA -0.311 4.020 4.350 -0.031 0.000 0.268 77 T C 1.613 176.406 174.700 0.154 0.000 1.057 77 T CA 4.869 66.990 62.100 0.035 0.000 1.136 77 T CB -0.297 68.611 68.868 0.067 0.000 0.874 77 T HN 0.210 8.244 8.240 0.003 0.208 0.466 78 D N 1.507 122.024 120.400 0.194 0.000 2.097 78 D HA -0.249 4.712 4.640 0.535 0.000 0.195 78 D C 1.776 178.211 176.300 0.224 0.000 0.989 78 D CA 3.121 57.282 54.000 0.269 0.000 0.827 78 D CB -0.236 40.609 40.800 0.076 0.000 0.966 78 D HN 0.292 8.486 8.370 0.105 0.238 0.456 79 K N -2.983 117.475 120.400 0.096 0.000 2.209 79 K HA -0.237 4.211 4.320 0.063 -0.090 0.204 79 K C 1.288 177.917 176.600 0.049 0.000 1.048 79 K CA 2.259 58.581 56.287 0.058 0.000 0.940 79 K CB -0.306 32.204 32.500 0.017 0.000 0.729 79 K HN -0.182 8.106 8.250 0.062 0.000 0.451 80 S N -0.971 114.742 115.700 0.021 0.000 2.368 80 S HA -0.231 4.202 4.470 -0.062 0.000 0.225 80 S C 1.009 175.553 174.600 -0.093 0.000 1.030 80 S CA 2.961 61.113 58.200 -0.081 0.000 0.999 80 S CB -0.092 62.995 63.200 -0.188 0.000 0.844 80 S HN -0.769 7.401 8.310 0.041 0.165 0.459 81 Y N -0.606 119.684 120.300 -0.017 0.000 2.165 81 Y HA -0.326 4.216 4.550 -0.013 0.000 0.286 81 Y C 0.518 176.410 175.900 -0.013 0.000 1.155 81 Y CA 2.073 60.164 58.100 -0.014 0.000 1.164 81 Y CB 0.654 39.105 38.460 -0.015 0.000 0.978 81 Y HN -0.707 7.589 8.280 0.209 0.109 0.513 82 E N -5.306 114.982 120.200 0.147 0.000 2.392 82 E HA 0.265 4.649 4.350 0.056 0.000 0.279 82 E C -2.594 174.034 176.600 0.047 0.000 0.964 82 E CA -1.437 55.008 56.400 0.075 0.000 0.777 82 E CB 3.240 32.980 29.700 0.068 0.000 1.249 82 E HN -0.682 7.780 8.360 0.171 0.000 0.449 83 D N 1.609 122.025 120.400 0.027 0.000 2.460 83 D HA 0.422 5.073 4.640 0.019 0.000 0.232 83 D C -1.380 174.929 176.300 0.015 0.000 1.079 83 D CA -2.399 51.611 54.000 0.017 0.000 0.864 83 D CB 0.805 41.610 40.800 0.008 0.000 1.048 83 D HN 0.169 8.554 8.370 0.024 0.000 0.523 84 P HA -0.018 4.410 4.420 0.012 0.000 0.265 84 P C -0.171 177.135 177.300 0.010 0.000 1.187 84 P CA -0.133 62.975 63.100 0.013 0.000 0.766 84 P CB 0.897 32.607 31.700 0.015 0.000 0.820 85 T N 0.362 114.921 114.554 0.008 0.000 2.857 85 T HA -0.233 4.119 4.350 0.004 0.000 0.266 85 T C 0.101 174.804 174.700 0.004 0.000 1.048 85 T CA 1.706 63.809 62.100 0.005 0.000 1.139 85 T CB 0.246 69.115 68.868 0.003 0.000 0.874 85 T HN -0.060 8.185 8.240 0.008 0.000 0.455 86 N N 2.186 120.891 118.700 0.007 0.000 2.442 86 N HA 0.018 4.760 4.740 0.002 0.000 0.265 86 N C 0.445 175.963 175.510 0.014 0.000 1.138 86 N CA -0.040 53.014 53.050 0.008 0.000 0.956 86 N CB 0.138 38.631 38.487 0.010 0.000 1.067 86 N HN -0.107 8.278 8.380 0.008 0.000 0.474 87 I N 5.414 125.989 120.570 0.009 0.000 2.315 87 I HA -0.459 3.726 4.170 0.024 0.000 0.248 87 I C 1.638 177.782 176.117 0.044 0.000 1.117 87 I CA 3.324 64.634 61.300 0.017 0.000 1.404 87 I CB 0.378 38.375 38.000 -0.005 0.000 1.071 87 I HN 0.634 8.844 8.210 -0.000 0.000 0.419 88 Q N 0.047 119.863 119.800 0.026 0.000 2.181 88 Q HA -0.383 3.988 4.340 0.052 0.000 0.205 88 Q C 2.244 178.310 176.000 0.110 0.000 0.980 88 Q CA 3.249 59.084 55.803 0.054 0.000 0.862 88 Q CB -0.524 28.221 28.738 0.013 0.000 0.905 88 Q HN 0.496 8.769 8.270 0.004 0.000 0.429 89 G N -1.322 107.520 108.800 0.070 0.000 2.421 89 G HA2 -0.319 3.679 3.960 0.062 0.000 0.216 89 G HA3 -0.319 3.667 3.960 0.042 0.000 0.216 89 G C 1.237 176.181 174.900 0.073 0.000 1.171 89 G CA 1.715 46.852 45.100 0.062 0.000 0.775 89 G HN -0.267 8.026 8.290 0.048 0.025 0.543 90 K N 2.045 122.489 120.400 0.073 0.000 2.057 90 K HA -0.332 4.011 4.320 0.039 0.000 0.207 90 K C 1.995 178.652 176.600 0.095 0.000 1.049 90 K CA 2.963 59.288 56.287 0.063 0.000 0.931 90 K CB -0.297 32.231 32.500 0.046 0.000 0.714 90 K HN -0.714 7.575 8.250 0.065 0.000 0.440 91 Y N 0.567 120.874 120.300 0.013 0.000 2.181 91 Y HA -0.506 4.061 4.550 0.028 0.000 0.288 91 Y C 1.521 177.467 175.900 0.076 0.000 1.146 91 Y CA 3.489 61.609 58.100 0.035 0.000 1.164 91 Y CB 0.046 38.514 38.460 0.014 0.000 0.982 91 Y HN -0.406 8.004 8.280 0.232 0.008 0.515 92 Q N -0.431 119.478 119.800 0.180 0.000 2.084 92 Q HA -0.425 4.181 4.340 0.114 -0.198 0.202 92 Q C 2.316 178.317 176.000 0.002 0.000 0.978 92 Q CA 3.250 59.109 55.803 0.093 0.000 0.844 92 Q CB -0.104 28.691 28.738 0.095 0.000 0.898 92 Q HN 0.005 8.312 8.270 0.221 0.095 0.426 93 K N -1.888 118.515 120.400 0.006 0.000 2.057 93 K HA -0.358 3.943 4.320 -0.032 0.000 0.207 93 K C 2.292 178.859 176.600 -0.054 0.000 1.049 93 K CA 3.536 59.809 56.287 -0.024 0.000 0.931 93 K CB -0.222 32.269 32.500 -0.016 0.000 0.714 93 K HN -0.683 7.494 8.250 0.033 0.093 0.440 94 H N 0.187 119.153 119.070 -0.174 0.000 2.352 94 H HA -0.315 4.134 4.556 -0.179 0.000 0.299 94 H C 2.425 177.620 175.328 -0.222 0.000 1.097 94 H CA 3.421 59.333 56.048 -0.226 0.000 1.311 94 H CB -0.010 29.554 29.762 -0.331 0.000 1.377 94 H HN -0.604 7.588 8.280 0.017 0.099 0.504 95 Q N -1.141 118.501 119.800 -0.263 0.000 2.050 95 Q HA -0.385 3.959 4.340 -0.290 -0.178 0.202 95 Q C 2.679 178.587 176.000 -0.153 0.000 0.980 95 Q CA 3.113 58.780 55.803 -0.227 0.000 0.840 95 Q CB 0.011 28.679 28.738 -0.116 0.000 0.898 95 Q HN -0.295 7.762 8.270 -0.208 0.087 0.424 96 S N 0.759 116.396 115.700 -0.105 0.000 2.368 96 S HA -0.270 4.177 4.470 -0.039 0.000 0.225 96 S C 2.194 176.754 174.600 -0.066 0.000 1.030 96 S CA 4.012 62.174 58.200 -0.063 0.000 0.999 96 S CB -0.314 62.858 63.200 -0.047 0.000 0.844 96 S HN -0.471 7.781 8.310 -0.096 0.000 0.459 97 L N -0.130 121.019 121.223 -0.124 0.000 2.376 97 L HA -0.216 4.299 4.340 -0.050 -0.205 0.219 97 L C 1.646 178.471 176.870 -0.075 0.000 1.133 97 L CA 2.554 57.325 54.840 -0.115 0.000 0.816 97 L CB -0.677 41.251 42.059 -0.219 0.000 0.933 97 L HN -0.424 7.708 8.230 -0.155 0.005 0.449 98 E N 0.759 120.842 120.200 -0.196 0.000 2.077 98 E HA -0.419 3.799 4.350 -0.219 0.000 0.193 98 E C 1.841 178.426 176.600 -0.024 0.000 0.989 98 E CA 3.480 59.770 56.400 -0.183 0.000 0.800 98 E CB -0.253 29.299 29.700 -0.246 0.000 0.746 98 E HN -0.151 7.939 8.360 -0.237 0.127 0.452 99 A N -1.305 121.515 122.820 -0.001 0.000 1.930 99 A HA -0.230 4.110 4.320 0.034 0.000 0.217 99 A C 2.282 179.933 177.584 0.112 0.000 1.175 99 A CA 3.135 55.199 52.037 0.044 0.000 0.627 99 A CB -0.866 18.153 19.000 0.032 0.000 0.815 99 A HN -0.412 7.719 8.150 -0.032 0.000 0.443 100 E N -0.629 119.680 120.200 0.183 0.000 2.110 100 E HA -0.387 4.157 4.350 0.324 0.000 0.193 100 E C 2.469 179.357 176.600 0.480 0.000 0.988 100 E CA 2.988 59.632 56.400 0.408 0.000 0.804 100 E CB -0.158 29.858 29.700 0.528 0.000 0.745 100 E HN -0.586 7.746 8.360 0.120 0.100 0.458 101 V N 0.549 120.722 119.914 0.432 0.000 2.261 101 V HA -0.582 3.801 4.120 0.439 0.000 0.246 101 V C 1.980 178.219 176.094 0.241 0.000 1.047 101 V CA 4.696 67.216 62.300 0.367 0.000 1.015 101 V CB -0.288 31.655 31.823 0.201 0.000 0.642 101 V HN 0.439 8.612 8.190 0.315 0.205 0.446 102 Q N -1.784 118.101 119.800 0.142 0.000 2.124 102 Q HA -0.358 4.028 4.340 0.078 0.000 0.202 102 Q C 2.820 178.833 176.000 0.023 0.000 0.977 102 Q CA 3.318 59.165 55.803 0.073 0.000 0.850 102 Q CB -0.149 28.619 28.738 0.050 0.000 0.901 102 Q HN -0.475 7.872 8.270 0.129 0.000 0.429 103 T N 2.147 116.725 114.554 0.039 0.000 2.737 103 T HA -0.340 4.004 4.350 -0.009 0.000 0.265 103 T C 1.888 176.531 174.700 -0.096 0.000 1.038 103 T CA 4.525 66.625 62.100 -0.001 0.000 1.144 103 T CB -0.147 68.754 68.868 0.054 0.000 0.866 103 T HN 0.338 8.426 8.240 0.089 0.205 0.434 104 K N 1.582 121.874 120.400 -0.180 0.000 2.097 104 K HA -0.290 3.797 4.320 -0.388 0.000 0.206 104 K C 2.595 178.897 176.600 -0.496 0.000 1.049 104 K CA 2.546 58.566 56.287 -0.445 0.000 0.933 104 K CB -0.329 31.656 32.500 -0.858 0.000 0.717 104 K HN 0.424 8.499 8.250 -0.086 0.123 0.442 105 S N -0.395 115.069 115.700 -0.394 0.000 2.383 105 S HA -0.312 3.772 4.470 -0.643 0.000 0.229 105 S C 1.951 176.393 174.600 -0.263 0.000 1.030 105 S CA 3.846 61.808 58.200 -0.396 0.000 1.002 105 S CB -0.343 62.745 63.200 -0.187 0.000 0.829 105 S HN -0.270 7.904 8.310 -0.211 0.009 0.467 106 R N 2.673 123.069 120.500 -0.173 0.000 2.096 106 R HA -0.261 4.016 4.340 -0.105 0.000 0.235 106 R C 1.979 178.198 176.300 -0.134 0.000 1.127 106 R CA 2.977 59.005 56.100 -0.119 0.000 0.968 106 R CB -0.366 29.891 30.300 -0.072 0.000 0.861 106 R HN -0.726 7.352 8.270 -0.151 0.102 0.440 107 L N -1.856 119.263 121.223 -0.173 0.000 2.127 107 L HA -0.341 3.933 4.340 -0.109 0.000 0.211 107 L C 2.203 178.956 176.870 -0.195 0.000 1.089 107 L CA 3.068 57.807 54.840 -0.168 0.000 0.757 107 L CB -0.391 41.549 42.059 -0.199 0.000 0.899 107 L HN -0.456 7.549 8.230 -0.199 0.106 0.434 108 M N -1.012 118.423 119.600 -0.274 0.000 2.175 108 M HA -0.457 3.867 4.480 -0.260 0.000 0.264 108 M C 2.218 178.424 176.300 -0.157 0.000 1.063 108 M CA 4.227 59.367 55.300 -0.267 0.000 1.119 108 M CB -0.519 31.857 32.600 -0.373 0.000 1.377 108 M HN -0.185 7.812 8.290 -0.318 0.102 0.415 109 S N 1.336 116.954 115.700 -0.135 0.000 2.356 109 S HA -0.342 4.081 4.470 -0.079 0.000 0.223 109 S C 2.132 176.698 174.600 -0.056 0.000 1.032 109 S CA 3.825 61.974 58.200 -0.084 0.000 1.005 109 S CB -0.146 63.011 63.200 -0.072 0.000 0.867 109 S HN -0.095 7.970 8.310 -0.159 0.151 0.449 110 E N 2.280 122.449 120.200 -0.052 0.000 2.110 110 E HA -0.274 4.070 4.350 -0.010 0.000 0.193 110 E C 2.334 178.940 176.600 0.009 0.000 0.988 110 E CA 2.364 58.753 56.400 -0.018 0.000 0.804 110 E CB -0.414 29.279 29.700 -0.012 0.000 0.745 110 E HN 0.342 8.479 8.360 -0.073 0.179 0.458 111 L N -1.293 119.925 121.223 -0.008 0.000 2.046 111 L HA -0.355 4.080 4.340 0.158 0.000 0.208 111 L C 2.265 179.187 176.870 0.087 0.000 1.077 111 L CA 3.227 58.107 54.840 0.066 0.000 0.747 111 L CB -0.327 41.719 42.059 -0.021 0.000 0.896 111 L HN 0.626 8.604 8.230 -0.061 0.215 0.432 112 E N -0.420 119.785 120.200 0.009 0.000 2.047 112 E HA -0.387 3.965 4.350 0.003 0.000 0.191 112 E C 2.347 178.937 176.600 -0.016 0.000 0.987 112 E CA 3.357 59.752 56.400 -0.007 0.000 0.799 112 E CB -0.267 29.414 29.700 -0.032 0.000 0.752 112 E HN -0.052 8.192 8.360 -0.025 0.101 0.449 113 K N -1.795 118.593 120.400 -0.020 0.000 2.097 113 K HA -0.265 4.025 4.320 -0.051 0.000 0.206 113 K C 2.646 179.215 176.600 -0.051 0.000 1.049 113 K CA 3.115 59.379 56.287 -0.039 0.000 0.933 113 K CB -0.142 32.339 32.500 -0.032 0.000 0.717 113 K HN -0.213 8.026 8.250 -0.018 0.000 0.442 114 T N 1.875 116.429 114.554 0.001 0.000 2.759 114 T HA -0.333 4.237 4.350 -0.030 -0.238 0.269 114 T C 1.612 176.252 174.700 -0.100 0.000 1.042 114 T CA 4.456 66.563 62.100 0.011 0.000 1.140 114 T CB -0.529 68.467 68.868 0.213 0.000 0.864 114 T HN 0.414 8.456 8.240 0.033 0.218 0.455 115 R N 1.013 121.458 120.500 -0.092 0.000 2.091 115 R HA -0.323 3.842 4.340 -0.292 0.000 0.238 115 R C 2.025 178.241 176.300 -0.140 0.000 1.136 115 R CA 3.155 59.157 56.100 -0.164 0.000 0.959 115 R CB -0.218 30.020 30.300 -0.104 0.000 0.856 115 R HN -0.320 7.829 8.270 -0.018 0.110 0.437 116 E N -1.783 118.347 120.200 -0.116 0.000 2.150 116 E HA -0.210 4.069 4.350 -0.117 0.000 0.193 116 E C 1.120 177.585 176.600 -0.224 0.000 0.985 116 E CA 2.411 58.729 56.400 -0.136 0.000 0.814 116 E CB -0.014 29.621 29.700 -0.108 0.000 0.752 116 E HN -0.684 7.535 8.360 -0.091 0.087 0.466 117 E N -2.649 117.402 120.200 -0.247 0.000 2.160 117 E HA -0.273 3.822 4.350 -0.425 0.000 0.195 117 E C 0.700 177.003 176.600 -0.494 0.000 0.991 117 E CA 1.303 57.473 56.400 -0.382 0.000 0.810 117 E CB 0.154 29.647 29.700 -0.345 0.000 0.742 117 E HN -0.218 7.793 8.360 -0.186 0.238 0.466 118 R N -0.390 119.904 120.500 -0.343 0.000 2.640 118 R HA -0.261 3.944 4.340 -0.225 0.000 0.270 118 R C -0.229 175.878 176.300 -0.320 0.000 1.024 118 R CA 0.561 56.494 56.100 -0.278 0.000 1.085 118 R CB 0.424 30.599 30.300 -0.208 0.000 0.963 118 R HN -0.609 7.363 8.270 -0.275 0.133 0.426 119 F N 2.668 122.537 119.950 -0.135 0.000 2.378 119 F HA -0.025 4.431 4.527 -0.118 0.000 0.319 119 F C 0.666 176.385 175.800 -0.134 0.000 1.155 119 F CA 0.250 58.179 58.000 -0.119 0.000 1.157 119 F CB 0.446 39.390 39.000 -0.093 0.000 1.252 119 F HN -0.055 8.357 8.300 0.187 0.000 0.550 120 T N -0.302 114.293 114.554 0.068 0.000 2.753 120 T HA -0.103 4.132 4.350 -0.191 0.000 0.309 120 T C 0.203 174.881 174.700 -0.037 0.000 1.043 120 T CA -0.226 61.832 62.100 -0.070 0.000 0.964 120 T CB 0.693 69.526 68.868 -0.058 0.000 1.206 120 T HN -0.110 8.214 8.240 0.140 0.000 0.528 121 M N -2.952 116.614 119.600 -0.058 0.000 2.943 121 M HA -0.210 4.326 4.480 0.093 0.000 0.198 121 M C -1.154 175.160 176.300 0.024 0.000 0.606 121 M CA 1.075 56.391 55.300 0.026 0.000 0.744 121 M CB -0.825 31.788 32.600 0.023 0.000 2.671 121 M HN 0.265 8.487 8.290 -0.112 0.000 0.342 122 G N -3.062 105.706 108.800 -0.053 0.000 4.566 122 G HA2 0.248 4.231 3.960 0.039 0.000 0.276 122 G HA3 0.248 4.196 3.960 -0.019 0.000 0.276 122 G C -0.183 174.693 174.900 -0.039 0.000 1.248 122 G CA -0.410 44.681 45.100 -0.015 0.000 0.858 122 G HN -0.072 8.045 8.290 -0.182 0.064 0.549 123 H N 1.468 120.541 119.070 0.005 0.000 2.353 123 H HA -0.331 4.214 4.556 -0.017 0.000 0.300 123 H C 1.775 177.133 175.328 0.049 0.000 1.090 123 H CA 3.439 59.487 56.048 -0.001 0.000 1.327 123 H CB 0.260 30.002 29.762 -0.034 0.000 1.383 123 H HN -0.031 8.388 8.280 0.232 0.000 0.508 124 S N -0.508 115.286 115.700 0.157 0.000 2.382 124 S HA -0.283 4.255 4.470 0.113 0.000 0.228 124 S C 1.712 176.363 174.600 0.084 0.000 1.027 124 S CA 3.201 61.464 58.200 0.105 0.000 0.991 124 S CB -0.635 62.606 63.200 0.070 0.000 0.823 124 S HN -0.122 8.283 8.310 0.158 0.000 0.469 125 A N 1.138 123.994 122.820 0.059 0.000 2.070 125 A HA -0.258 4.070 4.320 0.012 0.000 0.220 125 A C 0.716 178.307 177.584 0.013 0.000 1.159 125 A CA 2.276 54.324 52.037 0.018 0.000 0.656 125 A CB -0.866 18.127 19.000 -0.012 0.000 0.800 125 A HN 0.220 8.397 8.150 0.058 0.008 0.453 126 H N -0.940 118.102 119.070 -0.046 0.000 2.357 126 H HA -0.244 4.253 4.556 -0.099 0.000 0.301 126 H C 1.957 177.275 175.328 -0.016 0.000 1.082 126 H CA 4.201 60.216 56.048 -0.055 0.000 1.342 126 H CB 0.255 29.990 29.762 -0.045 0.000 1.389 126 H HN -0.284 7.908 8.280 0.159 0.183 0.511 127 E N -1.199 119.068 120.200 0.112 0.000 2.077 127 E HA -0.356 4.032 4.350 0.064 0.000 0.193 127 E C 2.578 179.183 176.600 0.008 0.000 0.989 127 E CA 3.178 59.616 56.400 0.063 0.000 0.800 127 E CB -0.681 29.074 29.700 0.092 0.000 0.746 127 E HN -0.411 7.967 8.360 0.182 0.091 0.452 128 E N -1.014 119.195 120.200 0.015 0.000 2.077 128 E HA -0.280 4.097 4.350 0.045 0.000 0.193 128 E C 2.622 179.252 176.600 0.051 0.000 0.989 128 E CA 2.915 59.333 56.400 0.030 0.000 0.800 128 E CB -0.208 29.506 29.700 0.023 0.000 0.746 128 E HN -0.624 7.751 8.360 0.025 0.000 0.452 129 T N 1.646 116.193 114.554 -0.013 0.000 2.777 129 T HA -0.304 4.177 4.350 0.218 0.000 0.266 129 T C 1.624 176.353 174.700 0.048 0.000 1.040 129 T CA 4.222 66.342 62.100 0.034 0.000 1.141 129 T CB -0.669 68.071 68.868 -0.213 0.000 0.868 129 T HN -0.338 7.860 8.240 -0.069 0.000 0.444 130 K N 0.624 120.959 120.400 -0.108 0.000 2.057 130 K HA -0.254 4.010 4.320 -0.094 0.000 0.207 130 K C 2.265 178.863 176.600 -0.002 0.000 1.049 130 K CA 2.786 59.016 56.287 -0.095 0.000 0.931 130 K CB -0.556 31.851 32.500 -0.156 0.000 0.714 130 K HN -0.088 8.040 8.250 -0.203 0.000 0.440 131 A N -0.620 122.218 122.820 0.030 0.000 1.897 131 A HA -0.137 4.336 4.320 0.028 -0.137 0.215 131 A C 1.929 179.564 177.584 0.085 0.000 1.181 131 A CA 2.722 54.789 52.037 0.051 0.000 0.620 131 A CB -0.614 18.421 19.000 0.057 0.000 0.821 131 A HN -0.226 7.938 8.150 0.022 0.000 0.443 132 H N 0.992 120.085 119.070 0.037 0.000 2.352 132 H HA -0.247 4.334 4.556 0.042 0.000 0.299 132 H C 2.300 177.647 175.328 0.031 0.000 1.097 132 H CA 3.535 59.613 56.048 0.049 0.000 1.311 132 H CB 0.106 29.921 29.762 0.089 0.000 1.377 132 H HN -0.398 8.014 8.280 0.221 0.000 0.504 133 I N -1.131 119.415 120.570 -0.040 0.000 2.252 133 I HA -0.487 3.532 4.170 -0.251 0.000 0.245 133 I C 1.158 177.213 176.117 -0.103 0.000 1.102 133 I CA 3.366 64.593 61.300 -0.122 0.000 1.385 133 I CB -0.075 37.911 38.000 -0.024 0.000 1.064 133 I HN -0.161 8.114 8.210 0.108 0.000 0.414 134 E N -0.435 119.738 120.200 -0.044 0.000 2.077 134 E HA -0.456 3.884 4.350 -0.015 0.000 0.193 134 E C 2.573 179.175 176.600 0.004 0.000 0.989 134 E CA 3.624 60.015 56.400 -0.016 0.000 0.800 134 E CB -0.410 29.288 29.700 -0.004 0.000 0.746 134 E HN -0.373 7.975 8.360 -0.020 0.000 0.452 135 E N -0.705 119.488 120.200 -0.012 0.000 2.072 135 E HA -0.322 4.064 4.350 0.060 0.000 0.191 135 E C 2.408 179.029 176.600 0.034 0.000 0.985 135 E CA 2.861 59.276 56.400 0.024 0.000 0.801 135 E CB 0.012 29.722 29.700 0.017 0.000 0.750 135 E HN -0.350 7.993 8.360 -0.030 0.000 0.452 136 L N -1.148 120.030 121.223 -0.075 0.000 2.046 136 L HA -0.350 3.986 4.340 -0.007 0.000 0.208 136 L C 1.926 178.827 176.870 0.052 0.000 1.077 136 L CA 3.007 57.810 54.840 -0.061 0.000 0.747 136 L CB -0.411 41.511 42.059 -0.229 0.000 0.896 136 L HN -0.476 7.581 8.230 -0.164 0.076 0.432 137 R N -1.187 119.325 120.500 0.020 0.000 2.096 137 R HA -0.457 3.925 4.340 0.071 0.000 0.235 137 R C 1.879 178.294 176.300 0.192 0.000 1.127 137 R CA 3.497 59.646 56.100 0.081 0.000 0.968 137 R CB -0.238 30.073 30.300 0.019 0.000 0.861 137 R HN 0.035 8.286 8.270 -0.032 0.000 0.440 138 H N 0.358 119.473 119.070 0.075 0.000 2.353 138 H HA -0.223 4.380 4.556 0.079 0.000 0.300 138 H C 2.127 177.517 175.328 0.103 0.000 1.090 138 H CA 3.367 59.461 56.048 0.078 0.000 1.327 138 H CB -0.030 29.760 29.762 0.047 0.000 1.383 138 H HN -0.548 7.863 8.280 0.219 0.000 0.508 139 L N -0.376 120.893 121.223 0.076 0.000 2.056 139 L HA -0.330 3.961 4.340 -0.081 0.000 0.207 139 L C 1.431 178.362 176.870 0.101 0.000 1.078 139 L CA 3.059 57.920 54.840 0.035 0.000 0.749 139 L CB -0.477 41.646 42.059 0.107 0.000 0.901 139 L HN -0.548 7.787 8.230 0.175 0.000 0.433 140 W N 0.142 121.444 121.300 0.003 0.000 2.358 140 W HA -0.455 4.301 4.660 0.159 0.000 0.303 140 W C 1.342 177.884 176.519 0.038 0.000 1.208 140 W CA 5.035 62.413 57.345 0.054 0.000 1.274 140 W CB -0.003 29.443 29.460 -0.023 0.000 1.138 140 W HN 0.635 8.827 8.180 0.325 0.182 0.515 141 D N -0.883 119.624 120.400 0.179 0.000 2.117 141 D HA -0.391 4.306 4.640 0.095 0.000 0.197 141 D C 2.431 178.694 176.300 -0.063 0.000 0.987 141 D CA 3.637 57.672 54.000 0.059 0.000 0.829 141 D CB -0.615 40.223 40.800 0.063 0.000 0.961 141 D HN 0.061 8.563 8.370 0.220 0.000 0.460 142 L N 0.780 121.936 121.223 -0.111 0.000 2.012 142 L HA -0.279 3.997 4.340 -0.107 0.000 0.210 142 L C 1.916 178.720 176.870 -0.110 0.000 1.073 142 L CA 3.021 57.788 54.840 -0.122 0.000 0.748 142 L CB 0.027 41.995 42.059 -0.152 0.000 0.891 142 L HN -0.736 7.414 8.230 -0.132 0.000 0.431 143 L N -1.479 119.670 121.223 -0.124 0.000 2.046 143 L HA -0.320 3.941 4.340 -0.131 0.000 0.208 143 L C 1.688 178.443 176.870 -0.191 0.000 1.077 143 L CA 3.047 57.793 54.840 -0.156 0.000 0.747 143 L CB -0.510 41.450 42.059 -0.164 0.000 0.896 143 L HN -0.526 7.642 8.230 -0.103 0.000 0.432 144 L N -0.452 120.618 121.223 -0.254 0.000 2.012 144 L HA -0.518 3.673 4.340 -0.248 0.000 0.210 144 L C 1.192 177.998 176.870 -0.108 0.000 1.073 144 L CA 4.025 58.721 54.840 -0.241 0.000 0.748 144 L CB -0.364 41.510 42.059 -0.308 0.000 0.891 144 L HN 0.101 8.076 8.230 -0.279 0.088 0.431 145 E N -0.494 119.656 120.200 -0.084 0.000 2.110 145 E HA -0.396 3.936 4.350 -0.030 0.000 0.193 145 E C 2.494 179.064 176.600 -0.050 0.000 0.988 145 E CA 3.366 59.737 56.400 -0.048 0.000 0.804 145 E CB 0.022 29.697 29.700 -0.042 0.000 0.745 145 E HN 0.002 8.197 8.360 -0.097 0.106 0.458 146 L N -0.699 120.482 121.223 -0.070 0.000 2.046 146 L HA -0.199 4.276 4.340 -0.056 -0.169 0.208 146 L C 2.686 179.521 176.870 -0.057 0.000 1.077 146 L CA 3.306 58.106 54.840 -0.067 0.000 0.747 146 L CB -0.283 41.726 42.059 -0.083 0.000 0.896 146 L HN 0.583 8.548 8.230 -0.088 0.212 0.432 147 T N 1.711 116.234 114.554 -0.052 0.000 2.737 147 T HA -0.344 4.014 4.350 0.014 0.000 0.265 147 T C 2.086 176.830 174.700 0.073 0.000 1.038 147 T CA 5.174 67.287 62.100 0.023 0.000 1.144 147 T CB -0.077 68.792 68.868 0.001 0.000 0.866 147 T HN 0.372 8.361 8.240 -0.081 0.203 0.434 148 L N 0.195 121.451 121.223 0.054 0.000 2.083 148 L HA -0.394 3.981 4.340 0.059 0.000 0.209 148 L C 1.808 178.642 176.870 -0.060 0.000 1.083 148 L CA 3.431 58.283 54.840 0.021 0.000 0.752 148 L CB -0.546 41.526 42.059 0.022 0.000 0.899 148 L HN 0.581 8.711 8.230 0.019 0.111 0.433 149 E N -0.282 119.888 120.200 -0.050 0.000 2.051 149 E HA -0.381 4.091 4.350 -0.045 -0.149 0.192 149 E C 2.335 178.890 176.600 -0.075 0.000 0.991 149 E CA 3.136 59.504 56.400 -0.054 0.000 0.799 149 E CB -0.020 29.654 29.700 -0.044 0.000 0.748 149 E HN 0.464 8.584 8.360 -0.037 0.217 0.449 150 K N -2.448 117.897 120.400 -0.092 0.000 2.097 150 K HA -0.139 4.138 4.320 -0.071 0.000 0.205 150 K C 2.564 179.068 176.600 -0.161 0.000 1.050 150 K CA 2.395 58.621 56.287 -0.101 0.000 0.938 150 K CB -0.374 32.077 32.500 -0.082 0.000 0.718 150 K HN -0.364 7.838 8.250 -0.080 0.000 0.442 151 G N -0.683 107.922 108.800 -0.325 0.000 2.432 151 G HA2 -0.319 3.394 3.960 -0.411 0.000 0.219 151 G HA3 -0.319 3.170 3.960 -0.784 0.000 0.219 151 G C 0.783 175.587 174.900 -0.160 0.000 1.135 151 G CA 2.001 46.835 45.100 -0.443 0.000 0.767 151 G HN -0.056 8.032 8.290 -0.337 0.000 0.550 152 D N 1.091 121.423 120.400 -0.113 0.000 2.097 152 D HA -0.225 4.395 4.640 -0.034 0.000 0.195 152 D C 2.537 178.817 176.300 -0.033 0.000 0.989 152 D CA 3.016 56.986 54.000 -0.050 0.000 0.827 152 D CB -0.585 40.191 40.800 -0.040 0.000 0.966 152 D HN -0.272 7.898 8.370 -0.131 0.122 0.456 153 Q N -2.223 117.553 119.800 -0.040 0.000 2.167 153 Q HA -0.204 4.123 4.340 -0.021 0.000 0.202 153 Q C 1.733 177.725 176.000 -0.013 0.000 0.970 153 Q CA 2.195 57.983 55.803 -0.025 0.000 0.855 153 Q CB 0.028 28.749 28.738 -0.027 0.000 0.911 153 Q HN -0.488 7.748 8.270 -0.056 0.000 0.438 154 L N -2.842 118.379 121.223 -0.004 0.000 2.201 154 L HA -0.193 4.171 4.340 0.039 0.000 0.212 154 L C 0.557 177.452 176.870 0.042 0.000 1.105 154 L CA 1.325 56.197 54.840 0.053 0.000 0.775 154 L CB 0.373 42.519 42.059 0.145 0.000 0.913 154 L HN -0.495 7.586 8.230 -0.035 0.128 0.440 155 L N -1.773 119.466 121.223 0.027 0.000 2.455 155 L HA -0.134 4.203 4.340 -0.005 0.000 0.272 155 L C -0.785 176.068 176.870 -0.027 0.000 1.174 155 L CA 0.511 55.353 54.840 0.003 0.000 0.869 155 L CB -0.046 42.021 42.059 0.014 0.000 1.130 155 L HN -0.414 7.669 8.230 0.014 0.155 0.474 156 R N 0.000 120.468 120.500 -0.054 0.000 2.786 156 R HA 0.000 4.303 4.340 -0.061 0.000 0.208 156 R CA 0.000 56.071 56.100 -0.049 0.000 0.921 156 R CB 0.000 30.282 30.300 -0.031 0.000 0.687 156 R HN 0.000 8.223 8.270 -0.078 0.000 0.535