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 2k4a_1_B DATA FIRST_RESID 1 DATA SEQUENCE YKKPKLLYCS NGGHFLRILP DGTVDGTRDR SDQHIQLQLS AESVGEVYIK DATA SEQUENCE STETGQYLAM DTDGLLYGSQ TPNEECLFLE RLEENHYNTY ISKKHAEKNW DATA SEQUENCE FVGLKKNGSC KRGPRTHYGQ KAILFLPLPV SSD 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 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 1 Y C 0.000 175.898 175.900 -0.003 0.000 1.272 1 Y CA 0.000 58.099 58.100 -0.002 0.000 1.940 1 Y CB 0.000 38.458 38.460 -0.004 0.000 1.050 2 K N 1.258 121.595 120.400 -0.105 0.000 2.367 2 K HA -0.151 4.214 4.320 -0.100 -0.106 0.275 2 K C -1.063 175.350 176.600 -0.312 0.000 1.125 2 K CA 0.472 56.668 56.287 -0.151 0.000 1.133 2 K CB -0.543 31.908 32.500 -0.083 0.000 0.875 2 K HN -0.165 8.074 8.250 -0.018 0.000 0.467 3 K N 3.617 123.843 120.400 -0.290 0.000 2.454 3 K HA 0.270 4.422 4.320 -0.280 0.000 0.279 3 K C -2.568 173.927 176.600 -0.174 0.000 1.020 3 K CA -2.663 53.436 56.287 -0.314 0.000 0.850 3 K CB 2.765 34.929 32.500 -0.560 0.000 1.529 3 K HN -0.390 7.744 8.250 -0.193 0.000 0.390 4 P HA -0.288 4.068 4.420 -0.107 0.000 0.246 4 P C -1.436 175.818 177.300 -0.077 0.000 1.092 4 P CA 0.852 63.890 63.100 -0.104 0.000 0.795 4 P CB -1.030 30.616 31.700 -0.090 0.000 0.700 5 K N 4.473 124.831 120.400 -0.071 0.000 2.268 5 K HA 0.240 4.542 4.320 -0.030 0.000 0.276 5 K C -0.944 175.639 176.600 -0.029 0.000 1.080 5 K CA -2.133 54.127 56.287 -0.044 0.000 0.910 5 K CB -0.484 31.987 32.500 -0.049 0.000 1.163 5 K HN 0.160 8.262 8.250 -0.083 0.097 0.465 6 L N 6.142 127.364 121.223 -0.003 0.000 2.349 6 L HA 0.132 4.486 4.340 0.023 0.000 0.275 6 L C -1.612 175.332 176.870 0.123 0.000 1.115 6 L CA -0.250 54.614 54.840 0.040 0.000 0.820 6 L CB 1.563 43.619 42.059 -0.005 0.000 1.135 6 L HN -0.094 8.134 8.230 -0.003 0.000 0.445 7 L N 4.725 126.052 121.223 0.173 0.000 2.455 7 L HA 0.577 5.192 4.340 0.195 -0.158 0.264 7 L C -2.387 174.691 176.870 0.347 0.000 0.968 7 L CA -0.943 54.010 54.840 0.187 0.000 0.827 7 L CB 3.510 45.573 42.059 0.006 0.000 1.317 7 L HN 0.104 8.431 8.230 0.163 0.000 0.407 8 Y N 0.740 121.196 120.300 0.260 0.000 2.725 8 Y HA 0.476 5.175 4.550 0.247 0.000 0.333 8 Y C -2.683 173.404 175.900 0.311 0.000 1.242 8 Y CA -1.677 56.589 58.100 0.277 0.000 1.059 8 Y CB 2.041 40.663 38.460 0.270 0.000 1.306 8 Y HN 0.244 8.590 8.280 0.111 0.000 0.454 9 C N 0.460 119.943 119.300 0.306 0.000 3.291 9 C HA 0.261 4.635 4.460 -0.143 0.000 0.316 9 C C -1.709 173.326 174.990 0.075 0.000 1.391 9 C CA -1.084 57.951 59.018 0.028 0.000 1.394 9 C CB 3.266 30.927 27.740 -0.131 0.000 1.744 9 C HN 0.291 8.790 8.230 0.448 0.000 0.461 10 S N 1.504 117.149 115.700 -0.091 0.000 2.913 10 S HA -0.319 4.077 4.470 -0.124 0.000 0.856 10 S C -1.261 173.401 174.600 0.103 0.000 0.913 10 S CA 0.517 58.691 58.200 -0.044 0.000 1.428 10 S CB 0.347 63.515 63.200 -0.053 0.000 1.022 10 S HN 0.567 8.708 8.310 -0.282 0.000 0.260 11 N N 6.654 125.411 118.700 0.095 0.000 2.294 11 N HA -0.147 4.736 4.740 0.237 0.000 0.263 11 N C -0.764 174.824 175.510 0.129 0.000 1.281 11 N CA 1.471 54.614 53.050 0.154 0.000 0.846 11 N CB 0.172 38.727 38.487 0.114 0.000 1.061 11 N HN 0.068 8.470 8.380 0.036 0.000 0.478 12 G N 3.205 112.091 108.800 0.142 0.000 2.521 12 G HA2 -0.202 3.783 3.960 0.042 0.000 0.589 12 G HA3 -0.202 3.829 3.960 0.118 0.000 0.589 12 G C -1.523 173.360 174.900 -0.029 0.000 1.501 12 G CA -0.692 44.456 45.100 0.080 0.000 0.887 12 G HN -0.018 8.389 8.290 0.194 0.000 0.654 13 G N 1.308 109.994 108.800 -0.191 0.000 2.305 13 G HA2 -0.235 3.333 3.960 -0.653 0.000 0.281 13 G HA3 -0.235 3.460 3.960 -0.442 0.000 0.281 13 G C -0.801 173.636 174.900 -0.771 0.000 1.085 13 G CA 0.569 45.363 45.100 -0.511 0.000 1.211 13 G HN 0.188 8.403 8.290 -0.125 0.000 0.421 14 H N 3.568 122.071 119.070 -0.945 0.000 3.163 14 H HA 0.004 4.222 4.556 -0.564 0.000 0.322 14 H C -1.947 172.892 175.328 -0.815 0.000 1.047 14 H CA -0.420 55.220 56.048 -0.680 0.000 1.418 14 H CB 2.546 32.149 29.762 -0.265 0.000 2.016 14 H HN -0.439 7.083 8.280 -1.264 0.000 0.454 15 F N 0.709 120.637 119.950 -0.036 0.000 2.538 15 F HA 0.111 4.665 4.527 0.045 0.000 0.325 15 F C -0.990 174.861 175.800 0.086 0.000 1.066 15 F CA -2.200 55.803 58.000 0.004 0.000 0.946 15 F CB 2.680 41.654 39.000 -0.043 0.000 1.199 15 F HN 0.785 8.802 8.300 -0.220 0.150 0.473 16 L N 3.077 124.483 121.223 0.305 0.000 2.515 16 L HA -0.023 4.529 4.340 0.154 -0.120 0.281 16 L C -1.097 175.860 176.870 0.145 0.000 1.131 16 L CA 0.131 55.077 54.840 0.177 0.000 0.905 16 L CB 0.009 42.137 42.059 0.115 0.000 1.246 16 L HN 0.154 8.609 8.230 0.375 0.000 0.463 17 R N 8.515 129.098 120.500 0.138 0.000 2.204 17 R HA 0.489 5.107 4.340 0.138 -0.195 0.341 17 R C -0.992 175.379 176.300 0.118 0.000 1.035 17 R CA -1.504 54.675 56.100 0.132 0.000 0.887 17 R CB 0.896 31.271 30.300 0.126 0.000 1.114 17 R HN 1.060 9.305 8.270 0.134 0.105 0.473 18 I N 2.144 122.790 120.570 0.128 0.000 2.472 18 I HA 0.286 4.513 4.170 0.095 0.000 0.290 18 I C -2.830 173.428 176.117 0.235 0.000 1.016 18 I CA -1.596 59.777 61.300 0.122 0.000 1.348 18 I CB 1.162 39.196 38.000 0.056 0.000 1.417 18 I HN 0.431 8.712 8.210 0.117 0.000 0.521 19 L N 3.867 125.187 121.223 0.162 0.000 2.401 19 L HA 0.507 5.039 4.340 0.319 0.000 0.266 19 L C -1.620 175.326 176.870 0.128 0.000 0.991 19 L CA -2.699 52.240 54.840 0.165 0.000 0.818 19 L CB 1.679 43.762 42.059 0.039 0.000 1.321 19 L HN 0.079 8.376 8.230 0.113 0.000 0.413 20 P HA -0.359 4.118 4.420 0.094 0.000 0.217 20 P C 0.531 177.881 177.300 0.083 0.000 1.148 20 P CA 3.123 66.284 63.100 0.101 0.000 0.834 20 P CB 0.016 31.774 31.700 0.097 0.000 0.783 21 D N -4.937 115.503 120.400 0.066 0.000 2.123 21 D HA -0.328 4.337 4.640 0.042 0.000 0.196 21 D C 0.865 177.200 176.300 0.058 0.000 0.992 21 D CA 2.140 56.168 54.000 0.047 0.000 0.833 21 D CB -0.141 40.675 40.800 0.026 0.000 0.954 21 D HN 0.162 8.536 8.370 0.063 0.034 0.455 22 G N -1.524 107.322 108.800 0.078 0.000 2.481 22 G HA2 -0.210 4.084 3.960 0.143 0.000 0.200 22 G HA3 -0.210 3.813 3.960 0.106 0.000 0.200 22 G C -0.074 174.883 174.900 0.095 0.000 1.012 22 G CA -0.286 44.879 45.100 0.109 0.000 0.676 22 G HN -0.134 8.101 8.290 0.076 0.101 0.488 23 T N 5.921 120.508 114.554 0.056 0.000 3.162 23 T HA -0.120 4.261 4.350 0.051 0.000 0.264 23 T C -0.733 173.996 174.700 0.049 0.000 0.959 23 T CA 1.847 63.973 62.100 0.044 0.000 1.118 23 T CB -0.977 67.903 68.868 0.020 0.000 0.979 23 T HN 0.138 8.756 8.240 0.041 -0.352 0.679 24 V N 8.429 128.381 119.914 0.062 0.000 2.498 24 V HA 0.189 4.495 4.120 0.063 -0.148 0.279 24 V C -2.139 173.986 176.094 0.052 0.000 1.048 24 V CA -1.501 60.836 62.300 0.061 0.000 0.967 24 V CB 2.499 34.358 31.823 0.060 0.000 0.988 24 V HN -0.139 8.073 8.190 0.075 0.024 0.473 25 D N 8.352 128.786 120.400 0.056 0.000 2.493 25 D HA 0.258 4.923 4.640 0.043 0.000 0.239 25 D C -0.747 175.603 176.300 0.084 0.000 1.049 25 D CA -1.923 52.110 54.000 0.055 0.000 1.008 25 D CB 3.340 44.167 40.800 0.044 0.000 1.398 25 D HN -0.029 8.378 8.370 0.062 0.000 0.513 26 G N -1.996 106.857 108.800 0.088 0.000 3.213 26 G HA2 0.065 4.201 3.960 0.150 0.000 0.263 26 G HA3 0.065 4.267 3.960 0.105 -0.179 0.263 26 G C -0.505 174.534 174.900 0.233 0.000 0.829 26 G CA -0.403 44.784 45.100 0.144 0.000 1.983 26 G HN 0.469 8.791 8.290 0.054 0.000 0.616 27 T N 4.178 118.822 114.554 0.151 0.000 2.853 27 T HA -0.073 4.325 4.350 0.081 0.000 0.298 27 T C -0.037 174.685 174.700 0.036 0.000 0.978 27 T CA 1.219 63.379 62.100 0.100 0.000 1.152 27 T CB 0.809 69.734 68.868 0.096 0.000 0.914 27 T HN -0.343 7.911 8.240 0.140 0.070 0.539 28 R N 4.924 125.335 120.500 -0.149 0.000 4.071 28 R HA 0.033 4.053 4.340 -0.533 0.000 0.220 28 R C -1.596 174.694 176.300 -0.016 0.000 1.614 28 R CA -0.576 55.326 56.100 -0.331 0.000 1.505 28 R CB -1.386 28.523 30.300 -0.652 0.000 1.384 28 R HN 0.323 8.502 8.270 -0.152 0.000 0.758 29 D N 0.930 121.484 120.400 0.256 0.000 2.661 29 D HA 0.072 4.811 4.640 0.165 0.000 0.228 29 D C -1.272 175.142 176.300 0.189 0.000 1.210 29 D CA -0.420 53.699 54.000 0.198 0.000 0.826 29 D CB 2.821 43.674 40.800 0.087 0.000 1.542 29 D HN -0.488 8.078 8.370 0.420 0.056 0.447 30 R N 1.457 121.994 120.500 0.063 0.000 2.616 30 R HA 0.313 4.593 4.340 -0.100 0.000 0.427 30 R C -0.951 175.333 176.300 -0.025 0.000 1.030 30 R CA -0.342 55.721 56.100 -0.062 0.000 1.133 30 R CB -0.665 29.534 30.300 -0.169 0.000 1.444 30 R HN 0.275 8.587 8.270 0.071 0.000 0.578 31 S N 0.769 116.474 115.700 0.010 0.000 2.427 31 S HA -0.060 4.412 4.470 0.003 0.000 0.224 31 S C -0.165 174.446 174.600 0.019 0.000 1.047 31 S CA 2.833 61.040 58.200 0.011 0.000 0.953 31 S CB 0.802 64.012 63.200 0.016 0.000 0.824 31 S HN -0.128 8.687 8.310 0.028 -0.488 0.502 32 D N 1.937 122.359 120.400 0.036 0.000 2.232 32 D HA 0.104 4.777 4.640 0.056 0.000 0.242 32 D C -0.860 175.488 176.300 0.081 0.000 1.093 32 D CA -0.624 53.415 54.000 0.064 0.000 0.845 32 D CB 1.532 42.376 40.800 0.074 0.000 1.124 32 D HN -0.543 8.153 8.370 0.039 -0.303 0.467 33 Q N 4.897 124.736 119.800 0.064 0.000 2.736 33 Q HA -0.118 4.212 4.340 -0.016 0.000 0.234 33 Q C -0.723 175.257 176.000 -0.035 0.000 1.354 33 Q CA 0.561 56.365 55.803 0.001 0.000 0.891 33 Q CB -1.062 27.652 28.738 -0.041 0.000 1.665 33 Q HN 0.620 8.926 8.270 0.062 0.000 0.563 34 H N -0.314 118.746 119.070 -0.017 0.000 3.124 34 H HA 0.234 4.780 4.556 -0.017 0.000 0.250 34 H C -1.676 173.652 175.328 -0.001 0.000 1.184 34 H CA -0.102 55.941 56.048 -0.009 0.000 1.013 34 H CB 2.702 32.466 29.762 0.004 0.000 1.891 34 H HN 0.446 8.748 8.280 0.107 0.042 0.687 35 I N -5.037 115.563 120.570 0.050 0.000 3.176 35 I HA 0.451 4.875 4.170 0.077 -0.208 0.339 35 I C -2.335 173.771 176.117 -0.019 0.000 1.505 35 I CA -1.918 59.408 61.300 0.043 0.000 0.969 35 I CB -0.657 37.378 38.000 0.059 0.000 1.636 35 I HN -0.614 7.602 8.210 0.010 0.000 0.523 36 Q N -0.932 118.839 119.800 -0.049 0.000 2.289 36 Q HA 0.209 4.514 4.340 -0.058 0.000 0.270 36 Q C -2.129 173.816 176.000 -0.090 0.000 1.038 36 Q CA -1.747 54.013 55.803 -0.072 0.000 0.812 36 Q CB 3.326 32.009 28.738 -0.091 0.000 1.300 36 Q HN -0.763 7.416 8.270 -0.055 0.057 0.427 37 L N -3.955 117.215 121.223 -0.089 0.000 2.354 37 L HA 0.465 4.730 4.340 -0.126 0.000 0.264 37 L C -1.291 175.516 176.870 -0.105 0.000 1.008 37 L CA -1.680 53.094 54.840 -0.109 0.000 0.819 37 L CB 2.528 44.519 42.059 -0.112 0.000 1.339 37 L HN 0.180 8.258 8.230 -0.075 0.106 0.420 38 Q N 0.642 120.376 119.800 -0.109 0.000 3.027 38 Q HA 0.147 4.435 4.340 -0.086 0.000 0.260 38 Q C -0.924 175.044 176.000 -0.053 0.000 1.379 38 Q CA -1.735 54.017 55.803 -0.085 0.000 1.038 38 Q CB -0.908 27.777 28.738 -0.088 0.000 1.578 38 Q HN 0.647 8.701 8.270 -0.129 0.138 0.571 39 L N 7.282 128.467 121.223 -0.065 0.000 2.410 39 L HA 0.553 5.102 4.340 -0.058 -0.244 0.273 39 L C -1.337 175.525 176.870 -0.013 0.000 1.144 39 L CA -0.067 54.735 54.840 -0.062 0.000 0.863 39 L CB 0.932 42.921 42.059 -0.116 0.000 1.140 39 L HN -0.472 7.663 8.230 -0.076 0.050 0.463 40 S N 5.837 121.553 115.700 0.026 0.000 2.567 40 S HA 0.219 4.714 4.470 0.041 0.000 0.270 40 S C -2.242 172.411 174.600 0.089 0.000 1.152 40 S CA -0.922 57.306 58.200 0.048 0.000 0.835 40 S CB 3.565 66.785 63.200 0.033 0.000 1.115 40 S HN -0.160 8.176 8.310 0.043 0.000 0.459 41 A N 3.258 126.128 122.820 0.084 0.000 2.437 41 A HA 0.104 4.617 4.320 0.133 -0.113 0.303 41 A C 0.191 177.828 177.584 0.088 0.000 1.324 41 A CA -0.215 51.883 52.037 0.102 0.000 0.983 41 A CB -0.517 18.536 19.000 0.088 0.000 1.142 41 A HN 0.483 8.672 8.150 0.067 0.000 0.541 42 E N 4.461 124.730 120.200 0.115 0.000 2.028 42 E HA -0.162 4.209 4.350 0.034 0.000 0.190 42 E C 0.318 176.950 176.600 0.054 0.000 0.984 42 E CA 1.418 57.858 56.400 0.067 0.000 0.800 42 E CB 0.651 30.384 29.700 0.056 0.000 0.758 42 E HN 0.599 9.063 8.360 0.172 0.000 0.448 43 S N -1.738 114.010 115.700 0.080 0.000 2.726 43 S HA 0.184 4.678 4.470 0.040 0.000 0.308 43 S C -0.901 173.737 174.600 0.064 0.000 1.115 43 S CA -1.606 56.630 58.200 0.060 0.000 0.965 43 S CB 2.381 65.616 63.200 0.060 0.000 1.145 43 S HN -0.397 7.986 8.310 0.120 0.000 0.532 44 V N 1.984 121.927 119.914 0.048 0.000 2.519 44 V HA -0.403 3.744 4.120 0.045 0.000 0.258 44 V C 0.409 176.538 176.094 0.057 0.000 0.989 44 V CA 1.801 64.128 62.300 0.046 0.000 1.170 44 V CB -0.653 31.190 31.823 0.033 0.000 1.066 44 V HN 0.413 8.626 8.190 0.039 0.000 0.469 45 G N 7.451 116.293 108.800 0.070 0.000 2.241 45 G HA2 -0.388 3.623 3.960 0.085 0.000 0.244 45 G HA3 -0.388 3.615 3.960 0.072 0.000 0.244 45 G C -1.246 173.724 174.900 0.117 0.000 0.998 45 G CA -0.128 45.023 45.100 0.084 0.000 0.621 45 G HN 0.286 8.618 8.290 0.069 0.000 0.519 46 E N 3.390 123.661 120.200 0.119 0.000 2.052 46 E HA 0.413 5.024 4.350 0.152 -0.170 0.283 46 E C -0.582 176.136 176.600 0.198 0.000 1.071 46 E CA -0.672 55.819 56.400 0.152 0.000 0.851 46 E CB 0.113 29.899 29.700 0.144 0.000 1.066 46 E HN -0.443 7.756 8.360 0.100 0.220 0.396 47 V N -0.728 119.316 119.914 0.216 0.000 2.532 47 V HA 0.683 5.093 4.120 0.204 -0.168 0.295 47 V C -1.578 174.645 176.094 0.215 0.000 1.041 47 V CA -2.287 60.137 62.300 0.207 0.000 0.926 47 V CB 1.813 33.738 31.823 0.171 0.000 0.992 47 V HN 1.048 9.265 8.190 0.229 0.110 0.457 48 Y N 3.864 124.206 120.300 0.070 0.000 2.468 48 Y HA 0.489 5.298 4.550 0.172 -0.155 0.342 48 Y C -0.886 175.020 175.900 0.010 0.000 1.021 48 Y CA -1.411 56.741 58.100 0.087 0.000 1.079 48 Y CB 4.504 43.009 38.460 0.076 0.000 1.226 48 Y HN 0.515 8.961 8.280 0.278 0.000 0.460 49 I N 3.984 124.609 120.570 0.092 0.000 2.371 49 I HA 0.167 4.295 4.170 -0.070 0.000 0.282 49 I C -2.183 173.966 176.117 0.054 0.000 1.031 49 I CA -1.097 60.186 61.300 -0.029 0.000 1.180 49 I CB 0.098 37.979 38.000 -0.198 0.000 1.336 49 I HN -0.009 8.242 8.210 0.069 0.000 0.467 50 K N 5.261 125.670 120.400 0.015 0.000 2.579 50 K HA 0.506 4.783 4.320 -0.073 0.000 0.250 50 K C -0.512 175.950 176.600 -0.231 0.000 0.952 50 K CA -1.417 54.813 56.287 -0.095 0.000 0.857 50 K CB 1.181 33.667 32.500 -0.023 0.000 1.123 50 K HN 0.210 8.456 8.250 -0.007 0.000 0.433 51 S N 9.025 124.572 115.700 -0.255 0.000 4.069 51 S HA 0.287 4.647 4.470 -0.184 0.000 0.192 51 S C 0.651 175.069 174.600 -0.303 0.000 1.441 51 S CA -0.275 57.791 58.200 -0.223 0.000 0.994 51 S CB -1.655 61.457 63.200 -0.147 0.000 1.456 51 S HN 0.828 9.003 8.310 -0.225 0.000 0.458 52 T N 3.149 117.488 114.554 -0.357 0.000 2.529 52 T HA -0.323 3.739 4.350 -0.479 0.000 0.261 52 T C 1.232 175.811 174.700 -0.201 0.000 1.110 52 T CA 3.823 65.721 62.100 -0.337 0.000 1.192 52 T CB -0.240 68.486 68.868 -0.238 0.000 0.864 52 T HN -0.105 7.871 8.240 -0.318 0.073 0.407 53 E N 1.470 121.573 120.200 -0.161 0.000 2.515 53 E HA 0.060 4.342 4.350 -0.114 0.000 0.315 53 E C -1.106 175.397 176.600 -0.161 0.000 1.523 53 E CA 0.855 57.175 56.400 -0.133 0.000 1.704 53 E CB -1.968 27.665 29.700 -0.111 0.000 1.395 53 E HN 0.281 8.545 8.360 -0.160 0.000 0.490 54 T N -3.284 111.151 114.554 -0.198 0.000 3.704 54 T HA -0.003 4.145 4.350 -0.338 0.000 0.314 54 T C -0.961 173.532 174.700 -0.345 0.000 0.871 54 T CA 0.946 62.865 62.100 -0.302 0.000 1.055 54 T CB 1.259 69.964 68.868 -0.271 0.000 1.091 54 T HN 0.193 8.245 8.240 -0.183 0.078 0.619 55 G N 0.944 109.622 108.800 -0.203 0.000 3.341 55 G HA2 0.236 4.165 3.960 -0.052 0.000 0.186 55 G HA3 0.236 4.161 3.960 -0.058 0.000 0.186 55 G C -2.835 172.018 174.900 -0.079 0.000 1.430 55 G CA 0.266 45.308 45.100 -0.098 0.000 0.961 55 G HN 0.195 8.246 8.290 -0.200 0.119 0.767 56 Q N -1.007 118.747 119.800 -0.078 0.000 2.857 56 Q HA 0.154 4.438 4.340 -0.093 0.000 0.319 56 Q C -1.994 173.928 176.000 -0.130 0.000 0.963 56 Q CA -1.676 54.093 55.803 -0.056 0.000 0.770 56 Q CB 1.527 30.318 28.738 0.089 0.000 1.492 56 Q HN -0.499 7.733 8.270 -0.064 0.000 0.493 57 Y N -2.303 118.026 120.300 0.049 0.000 2.310 57 Y HA -0.050 4.533 4.550 0.055 0.000 0.326 57 Y C -0.257 175.674 175.900 0.052 0.000 1.151 57 Y CA 0.987 59.122 58.100 0.058 0.000 1.195 57 Y CB 0.883 39.385 38.460 0.070 0.000 1.210 57 Y HN 0.226 8.725 8.280 0.365 0.000 0.483 58 L N 0.196 121.528 121.223 0.180 0.000 2.418 58 L HA -0.105 4.334 4.340 0.041 -0.074 0.265 58 L C -1.339 175.535 176.870 0.007 0.000 1.143 58 L CA 0.440 55.320 54.840 0.065 0.000 0.809 58 L CB 0.737 42.816 42.059 0.033 0.000 1.124 58 L HN -0.142 8.211 8.230 0.205 0.000 0.456 59 A N 0.592 123.281 122.820 -0.217 0.000 2.969 59 A HA 0.286 4.496 4.320 -0.185 0.000 0.303 59 A C -1.948 175.171 177.584 -0.775 0.000 1.198 59 A CA -0.251 51.558 52.037 -0.379 0.000 0.819 59 A CB 1.170 19.994 19.000 -0.295 0.000 1.385 59 A HN 0.897 8.744 8.150 -0.292 0.127 0.479 60 M N 0.361 119.764 119.600 -0.328 0.000 2.245 60 M HA -0.263 4.169 4.480 -0.210 -0.077 0.335 60 M C 0.626 176.845 176.300 -0.135 0.000 1.155 60 M CA 0.157 55.344 55.300 -0.188 0.000 1.055 60 M CB 0.241 32.880 32.600 0.066 0.000 1.670 60 M HN -0.347 7.856 8.290 -0.145 0.000 0.447 61 D N 5.505 125.943 120.400 0.063 0.000 2.522 61 D HA 0.125 4.941 4.640 0.293 0.000 0.218 61 D C -0.195 176.180 176.300 0.125 0.000 1.149 61 D CA 0.079 54.228 54.000 0.248 0.000 0.981 61 D CB -0.199 40.841 40.800 0.399 0.000 1.041 61 D HN 1.075 9.385 8.370 0.093 0.116 0.518 62 T N 2.796 117.432 114.554 0.136 0.000 4.252 62 T HA -0.542 4.206 4.350 0.366 -0.178 0.331 62 T C 0.184 174.633 174.700 -0.418 0.000 0.771 62 T CA 1.880 63.999 62.100 0.031 0.000 1.939 62 T CB -2.480 66.450 68.868 0.103 0.000 1.907 62 T HN -0.200 8.219 8.240 0.190 -0.065 0.892 63 D N -0.824 119.448 120.400 -0.214 0.000 3.737 63 D HA -0.582 4.096 4.640 0.062 0.000 0.202 63 D C 1.111 177.325 176.300 -0.144 0.000 1.425 63 D CA 3.854 57.787 54.000 -0.112 0.000 2.310 63 D CB -0.942 39.803 40.800 -0.092 0.000 1.268 63 D HN 0.182 8.722 8.370 0.000 -0.169 0.410 64 G N 0.191 108.857 108.800 -0.224 0.000 2.703 64 G HA2 -0.361 3.335 3.960 -0.511 0.000 0.222 64 G HA3 -0.361 3.487 3.960 -0.185 0.000 0.222 64 G C -0.422 174.388 174.900 -0.149 0.000 1.183 64 G CA 1.982 46.917 45.100 -0.275 0.000 0.775 64 G HN 0.348 8.430 8.290 -0.178 0.101 0.615 65 L N -0.333 120.869 121.223 -0.034 0.000 2.341 65 L HA 0.291 4.626 4.340 -0.009 0.000 0.278 65 L C -1.716 175.209 176.870 0.093 0.000 1.005 65 L CA -0.749 54.110 54.840 0.032 0.000 0.818 65 L CB 2.067 44.171 42.059 0.075 0.000 1.259 65 L HN -0.642 7.586 8.230 -0.004 0.000 0.418 66 L N 1.946 123.215 121.223 0.077 0.000 2.275 66 L HA 0.293 4.658 4.340 0.040 0.000 0.288 66 L C -1.465 175.495 176.870 0.150 0.000 1.046 66 L CA -0.399 54.482 54.840 0.069 0.000 0.805 66 L CB 0.027 42.101 42.059 0.026 0.000 1.193 66 L HN -0.093 8.166 8.230 0.049 0.000 0.426 67 Y N -1.308 119.021 120.300 0.047 0.000 2.744 67 Y HA 0.393 4.963 4.550 0.033 0.000 0.330 67 Y C -2.200 173.738 175.900 0.064 0.000 1.263 67 Y CA -1.675 56.452 58.100 0.045 0.000 1.065 67 Y CB 2.845 41.329 38.460 0.039 0.000 1.306 67 Y HN -0.016 8.174 8.280 -0.151 0.000 0.459 68 G N -3.147 105.854 108.800 0.335 0.000 2.633 68 G HA2 0.188 4.229 3.960 0.099 0.000 0.299 68 G HA3 0.188 4.262 3.960 0.105 -0.051 0.299 68 G C -2.600 172.461 174.900 0.269 0.000 1.501 68 G CA 0.533 45.754 45.100 0.201 0.000 0.887 68 G HN -0.300 8.285 8.290 0.492 0.000 0.561 69 S N 0.858 116.711 115.700 0.255 0.000 6.757 69 S HA -0.150 4.428 4.470 0.179 0.000 0.075 69 S C 1.164 175.884 174.600 0.200 0.000 1.317 69 S CA 1.361 59.685 58.200 0.207 0.000 1.266 69 S CB -0.022 63.283 63.200 0.176 0.000 1.612 69 S HN 0.018 8.478 8.310 0.250 0.000 0.531 70 Q N 2.604 122.523 119.800 0.197 0.000 1.917 70 Q HA -0.125 4.286 4.340 0.118 0.000 0.205 70 Q C -0.048 176.021 176.000 0.116 0.000 0.988 70 Q CA 2.020 57.909 55.803 0.144 0.000 0.851 70 Q CB 0.220 29.041 28.738 0.138 0.000 0.916 70 Q HN 0.371 8.789 8.270 0.247 0.000 0.424 71 T N -6.785 107.835 114.554 0.108 0.000 2.916 71 T HA 0.375 4.702 4.350 -0.039 0.000 0.305 71 T C -2.199 172.528 174.700 0.045 0.000 1.119 71 T CA -2.930 59.185 62.100 0.025 0.000 1.008 71 T CB 1.474 70.341 68.868 -0.002 0.000 1.129 71 T HN -0.575 7.754 8.240 0.149 0.000 0.480 72 P HA 0.274 5.086 4.420 0.186 -0.281 0.237 72 P C -0.984 176.390 177.300 0.124 0.000 1.788 72 P CA -1.166 62.007 63.100 0.122 0.000 1.061 72 P CB -1.451 30.314 31.700 0.110 0.000 1.967 73 N N 2.179 120.919 118.700 0.066 0.000 2.381 73 N HA -0.219 4.545 4.740 0.039 0.000 0.241 73 N C 1.505 177.048 175.510 0.055 0.000 1.279 73 N CA 0.038 53.115 53.050 0.044 0.000 0.896 73 N CB 1.654 40.152 38.487 0.018 0.000 1.118 73 N HN -0.444 7.916 8.380 0.043 0.046 0.438 74 E N 2.505 122.728 120.200 0.039 0.000 2.208 74 E HA -0.370 4.057 4.350 0.127 0.000 0.202 74 E C 2.206 178.724 176.600 -0.137 0.000 1.014 74 E CA 3.303 59.710 56.400 0.012 0.000 0.819 74 E CB -0.393 29.296 29.700 -0.019 0.000 0.735 74 E HN 0.647 9.023 8.360 0.028 0.000 0.469 75 E N -1.239 118.888 120.200 -0.123 0.000 2.233 75 E HA -0.339 3.919 4.350 -0.153 0.000 0.199 75 E C 0.609 176.966 176.600 -0.406 0.000 1.004 75 E CA 2.765 59.064 56.400 -0.169 0.000 0.819 75 E CB -1.040 28.630 29.700 -0.051 0.000 0.738 75 E HN 0.148 8.451 8.360 -0.060 0.020 0.478 76 C N -2.285 116.785 119.300 -0.382 0.000 2.576 76 C HA -0.067 4.288 4.460 -0.176 0.000 0.267 76 C C -1.264 173.012 174.990 -1.190 0.000 1.364 76 C CA -1.183 57.541 59.018 -0.491 0.000 1.723 76 C CB 0.020 27.652 27.740 -0.179 0.000 1.778 76 C HN 0.333 8.260 8.230 -0.211 0.176 0.572 77 L N -2.314 118.219 121.223 -1.150 0.000 2.260 77 L HA 0.365 4.016 4.340 -1.148 0.000 0.289 77 L C -2.352 174.025 176.870 -0.821 0.000 1.057 77 L CA -0.488 53.820 54.840 -0.887 0.000 0.811 77 L CB -0.841 41.073 42.059 -0.242 0.000 1.184 77 L HN -0.058 7.513 8.230 -0.783 0.189 0.429 78 F N 2.202 122.064 119.950 -0.147 0.000 2.563 78 F HA 0.621 5.357 4.527 0.054 -0.176 0.316 78 F C -1.446 174.412 175.800 0.097 0.000 1.076 78 F CA -2.067 55.945 58.000 0.020 0.000 0.921 78 F CB 4.040 43.070 39.000 0.049 0.000 1.209 78 F HN 0.330 8.607 8.300 -0.039 0.000 0.462 79 L N 1.984 123.386 121.223 0.298 0.000 2.319 79 L HA 0.483 5.152 4.340 0.179 -0.222 0.280 79 L C -0.633 176.385 176.870 0.246 0.000 1.099 79 L CA -0.930 54.036 54.840 0.211 0.000 0.828 79 L CB 1.456 43.596 42.059 0.134 0.000 1.150 79 L HN 1.135 9.417 8.230 0.312 0.136 0.442 80 E N 9.136 129.469 120.200 0.222 0.000 2.265 80 E HA -0.068 4.464 4.350 0.304 0.000 0.272 80 E C -1.174 175.453 176.600 0.045 0.000 1.067 80 E CA 0.947 57.466 56.400 0.199 0.000 0.900 80 E CB 0.599 30.423 29.700 0.205 0.000 1.017 80 E HN 0.854 9.206 8.360 0.191 0.123 0.431 81 R N 6.755 127.211 120.500 -0.073 0.000 2.807 81 R HA 0.341 4.652 4.340 -0.048 0.000 0.276 81 R C -2.367 173.844 176.300 -0.148 0.000 0.979 81 R CA -2.028 54.016 56.100 -0.094 0.000 0.928 81 R CB 3.335 33.576 30.300 -0.099 0.000 1.191 81 R HN 1.041 9.100 8.270 -0.182 0.102 0.471 82 L N 2.723 123.892 121.223 -0.091 0.000 2.362 82 L HA 0.477 4.748 4.340 -0.114 0.000 0.271 82 L C -1.021 175.819 176.870 -0.050 0.000 1.002 82 L CA -1.044 53.748 54.840 -0.080 0.000 0.818 82 L CB 2.705 44.733 42.059 -0.052 0.000 1.298 82 L HN 0.172 8.364 8.230 -0.063 0.000 0.420 83 E N 1.954 122.136 120.200 -0.031 0.000 2.195 83 E HA 0.234 4.585 4.350 0.002 0.000 0.271 83 E C 0.213 176.825 176.600 0.020 0.000 0.923 83 E CA -1.800 54.604 56.400 0.006 0.000 0.790 83 E CB 2.972 32.691 29.700 0.032 0.000 1.155 83 E HN -0.002 8.336 8.360 -0.037 0.000 0.402 84 E N 6.576 126.791 120.200 0.026 0.000 2.975 84 E HA -0.104 4.255 4.350 0.015 0.000 0.301 84 E C -0.838 175.787 176.600 0.043 0.000 1.554 84 E CA 0.290 56.705 56.400 0.025 0.000 1.716 84 E CB -2.467 27.245 29.700 0.020 0.000 1.365 84 E HN 0.511 8.887 8.360 0.026 0.000 0.469 85 N N 0.321 119.054 118.700 0.056 0.000 2.301 85 N HA -0.083 4.693 4.740 0.059 0.000 0.247 85 N C -1.085 174.393 175.510 -0.054 0.000 1.347 85 N CA 0.255 53.355 53.050 0.083 0.000 0.844 85 N CB 1.337 39.950 38.487 0.211 0.000 1.332 85 N HN 0.129 8.430 8.380 0.044 0.106 0.494 86 H N -1.659 117.277 119.070 -0.223 0.000 2.826 86 H HA -0.351 4.070 4.556 -0.225 0.000 0.306 86 H C -2.526 172.420 175.328 -0.637 0.000 1.235 86 H CA 1.626 57.442 56.048 -0.386 0.000 1.150 86 H CB -1.683 27.814 29.762 -0.442 0.000 1.409 86 H HN -0.235 8.044 8.280 -0.002 0.000 0.420 87 Y N -4.962 115.255 120.300 -0.137 0.000 2.571 87 Y HA 0.183 4.687 4.550 -0.207 -0.078 0.341 87 Y C -1.799 174.003 175.900 -0.163 0.000 1.076 87 Y CA -1.018 56.985 58.100 -0.163 0.000 1.029 87 Y CB 3.330 41.711 38.460 -0.132 0.000 1.308 87 Y HN -0.951 7.277 8.280 -0.086 0.000 0.461 88 N N 0.746 119.465 118.700 0.032 0.000 2.456 88 N HA 0.402 5.034 4.740 -0.179 0.000 0.296 88 N C -1.063 174.270 175.510 -0.294 0.000 1.102 88 N CA -0.480 52.472 53.050 -0.163 0.000 0.924 88 N CB 2.807 41.213 38.487 -0.136 0.000 1.186 88 N HN 1.176 9.503 8.380 0.132 0.133 0.492 89 T N 3.025 117.280 114.554 -0.498 0.000 2.861 89 T HA 0.451 4.694 4.350 -0.179 0.000 0.287 89 T C -1.538 172.832 174.700 -0.549 0.000 1.003 89 T CA -0.720 61.160 62.100 -0.366 0.000 0.977 89 T CB 2.430 71.184 68.868 -0.190 0.000 0.996 89 T HN 1.086 8.933 8.240 -0.485 0.101 0.448 90 Y N 4.374 124.818 120.300 0.239 0.000 2.326 90 Y HA 0.705 5.612 4.550 0.168 -0.256 0.329 90 Y C -0.319 175.777 175.900 0.326 0.000 0.973 90 Y CA -1.642 56.578 58.100 0.200 0.000 1.162 90 Y CB 2.075 40.547 38.460 0.020 0.000 1.147 90 Y HN 0.537 8.981 8.280 0.273 0.000 0.456 91 I N 3.815 124.635 120.570 0.417 0.000 2.312 91 I HA 0.141 4.664 4.170 0.588 0.000 0.291 91 I C 0.009 176.425 176.117 0.497 0.000 1.031 91 I CA -0.777 60.784 61.300 0.436 0.000 1.293 91 I CB 1.091 39.209 38.000 0.196 0.000 1.403 91 I HN 0.816 9.111 8.210 0.324 0.109 0.484 92 S N 8.657 124.726 115.700 0.616 0.000 3.716 92 S HA -0.008 4.536 4.470 -0.127 -0.151 0.254 92 S C 0.961 175.633 174.600 0.121 0.000 1.209 92 S CA -0.217 58.149 58.200 0.276 0.000 1.026 92 S CB -1.284 62.156 63.200 0.401 0.000 1.625 92 S HN 0.503 9.240 8.310 0.711 0.000 0.500 93 K N 7.126 127.546 120.400 0.033 0.000 2.189 93 K HA -0.432 3.928 4.320 0.067 0.000 0.207 93 K C 2.271 178.841 176.600 -0.050 0.000 1.046 93 K CA 3.329 59.624 56.287 0.013 0.000 0.928 93 K CB -0.204 32.290 32.500 -0.010 0.000 0.720 93 K HN 0.245 8.481 8.250 0.022 0.027 0.458 94 K N -1.144 119.175 120.400 -0.135 0.000 2.218 94 K HA -0.245 3.943 4.320 -0.220 0.000 0.205 94 K C 1.216 177.583 176.600 -0.390 0.000 1.046 94 K CA 2.136 58.280 56.287 -0.239 0.000 0.933 94 K CB -0.144 32.205 32.500 -0.252 0.000 0.728 94 K HN -0.255 7.858 8.250 -0.193 0.020 0.454 95 H N -5.786 113.301 119.070 0.027 0.000 2.916 95 H HA 0.242 4.782 4.556 -0.027 0.000 0.262 95 H C -0.604 174.754 175.328 0.050 0.000 1.178 95 H CA -0.551 55.525 56.048 0.046 0.000 1.090 95 H CB 1.758 31.637 29.762 0.194 0.000 1.657 95 H HN 0.359 8.541 8.280 0.114 0.167 0.601 96 A N 0.734 123.643 122.820 0.148 0.000 1.986 96 A HA -0.266 4.224 4.320 0.284 0.000 0.220 96 A C 1.739 179.358 177.584 0.059 0.000 1.171 96 A CA 3.140 55.274 52.037 0.161 0.000 0.640 96 A CB -0.307 18.766 19.000 0.122 0.000 0.811 96 A HN -0.367 7.687 8.150 0.098 0.155 0.451 97 E N -1.103 119.085 120.200 -0.021 0.000 2.171 97 E HA -0.308 4.012 4.350 -0.050 0.000 0.197 97 E C 1.535 178.044 176.600 -0.152 0.000 0.997 97 E CA 2.430 58.784 56.400 -0.078 0.000 0.810 97 E CB -0.616 29.023 29.700 -0.102 0.000 0.738 97 E HN 0.341 8.661 8.360 -0.026 0.025 0.467 98 K N -4.004 116.236 120.400 -0.267 0.000 2.410 98 K HA 0.072 4.135 4.320 -0.428 0.000 0.200 98 K C -0.964 175.374 176.600 -0.437 0.000 1.023 98 K CA -0.740 55.216 56.287 -0.552 0.000 1.149 98 K CB -0.061 31.694 32.500 -1.242 0.000 0.859 98 K HN -0.301 7.683 8.250 -0.203 0.145 0.514 99 N N -1.741 116.912 118.700 -0.079 0.000 2.735 99 N HA -0.388 4.600 4.740 0.335 -0.047 0.248 99 N C -2.092 173.696 175.510 0.462 0.000 1.083 99 N CA 1.607 54.768 53.050 0.186 0.000 0.703 99 N CB -0.898 37.521 38.487 -0.112 0.000 1.005 99 N HN 0.276 8.412 8.380 -0.035 0.223 0.550 100 W N -3.368 118.037 121.300 0.174 0.000 2.391 100 W HA 0.155 4.667 4.660 -0.246 0.000 0.311 100 W C -1.307 175.361 176.519 0.249 0.000 1.087 100 W CA -2.503 54.857 57.345 0.025 0.000 1.209 100 W CB 0.206 29.677 29.460 0.018 0.000 1.273 100 W HN -0.866 7.506 8.180 0.349 0.018 0.482 101 F N 0.486 120.659 119.950 0.372 0.000 2.579 101 F HA 0.471 5.319 4.527 0.401 -0.080 0.325 101 F C -0.775 175.189 175.800 0.274 0.000 1.162 101 F CA -2.838 55.362 58.000 0.333 0.000 0.946 101 F CB 1.889 41.057 39.000 0.280 0.000 1.211 101 F HN -0.688 7.250 8.300 -0.603 0.000 0.447 102 V N 3.721 123.897 119.914 0.436 0.000 3.050 102 V HA -0.348 3.892 4.120 0.201 0.000 0.283 102 V C -1.212 175.072 176.094 0.317 0.000 1.384 102 V CA 1.335 63.791 62.300 0.259 0.000 1.419 102 V CB 0.930 32.698 31.823 -0.092 0.000 0.820 102 V HN 0.411 8.966 8.190 0.609 0.000 0.463 103 G N 5.302 114.204 108.800 0.170 0.000 2.719 103 G HA2 0.310 4.419 3.960 0.249 0.000 0.298 103 G HA3 0.310 4.242 3.960 -0.046 0.000 0.298 103 G C -2.595 172.368 174.900 0.104 0.000 1.433 103 G CA -1.377 43.799 45.100 0.127 0.000 1.034 103 G HN -0.213 8.123 8.290 0.077 0.000 0.517 104 L N -2.056 119.276 121.223 0.182 0.000 2.303 104 L HA 0.608 4.977 4.340 0.047 0.000 0.266 104 L C -0.774 176.111 176.870 0.025 0.000 1.011 104 L CA -2.010 52.895 54.840 0.109 0.000 0.818 104 L CB 2.863 45.027 42.059 0.175 0.000 1.326 104 L HN -0.218 8.169 8.230 0.262 0.000 0.435 105 K N 0.670 121.064 120.400 -0.010 0.000 2.292 105 K HA 0.217 4.492 4.320 -0.074 0.000 0.270 105 K C 0.295 176.850 176.600 -0.076 0.000 1.062 105 K CA -1.734 54.519 56.287 -0.057 0.000 0.916 105 K CB 0.149 32.608 32.500 -0.069 0.000 1.166 105 K HN 0.778 8.888 8.250 -0.002 0.139 0.458 106 K N 4.793 125.134 120.400 -0.098 0.000 2.107 106 K HA -0.531 3.750 4.320 -0.065 0.000 0.211 106 K C -0.559 175.791 176.600 -0.416 0.000 1.049 106 K CA 3.805 59.986 56.287 -0.177 0.000 0.927 106 K CB -0.030 32.368 32.500 -0.169 0.000 0.714 106 K HN 0.433 8.632 8.250 -0.084 0.000 0.452 107 N N -5.150 113.332 118.700 -0.363 0.000 2.453 107 N HA 0.031 4.486 4.740 -0.474 0.000 0.270 107 N C -0.976 174.443 175.510 -0.152 0.000 1.195 107 N CA -0.838 52.004 53.050 -0.346 0.000 0.902 107 N CB -1.783 36.535 38.487 -0.281 0.000 1.186 107 N HN -0.261 7.958 8.380 -0.251 0.010 0.510 108 G N -1.510 107.224 108.800 -0.111 0.000 2.920 108 G HA2 0.140 4.069 3.960 -0.051 0.000 0.215 108 G HA3 0.140 4.063 3.960 -0.062 0.000 0.215 108 G C -1.413 173.467 174.900 -0.032 0.000 1.523 108 G CA 0.244 45.308 45.100 -0.061 0.000 0.667 108 G HN 0.165 8.220 8.290 -0.123 0.161 1.029 109 S N -0.957 114.728 115.700 -0.025 0.000 2.438 109 S HA -0.077 4.402 4.470 0.015 0.000 0.287 109 S C -2.127 172.478 174.600 0.008 0.000 0.789 109 S CA 0.446 58.648 58.200 0.003 0.000 1.342 109 S CB 0.485 63.691 63.200 0.010 0.000 1.659 109 S HN 0.026 8.187 8.310 -0.039 0.126 0.428 110 C N 1.912 121.226 119.300 0.023 0.000 2.383 110 C HA 0.178 4.657 4.460 0.031 0.000 0.350 110 C C -1.177 173.822 174.990 0.015 0.000 1.173 110 C CA -0.829 58.202 59.018 0.022 0.000 1.645 110 C CB -1.101 26.645 27.740 0.010 0.000 2.221 110 C HN 0.508 8.756 8.230 0.029 0.000 0.528 111 K N 3.123 123.517 120.400 -0.010 0.000 2.599 111 K HA 0.073 4.441 4.320 -0.029 -0.065 0.300 111 K C -1.672 174.879 176.600 -0.082 0.000 1.437 111 K CA 0.330 56.598 56.287 -0.032 0.000 0.989 111 K CB -0.885 31.608 32.500 -0.011 0.000 1.423 111 K HN -0.094 8.146 8.250 -0.016 0.000 0.507 112 R N 0.587 121.012 120.500 -0.125 0.000 2.582 112 R HA 0.303 4.536 4.340 -0.180 0.000 0.453 112 R C 1.065 177.171 176.300 -0.323 0.000 0.969 112 R CA -0.974 55.013 56.100 -0.189 0.000 1.113 112 R CB 0.327 30.532 30.300 -0.157 0.000 1.507 112 R HN 0.235 8.438 8.270 -0.111 0.000 0.587 113 G N 2.985 111.556 108.800 -0.382 0.000 2.574 113 G HA2 -0.233 3.494 3.960 -0.589 0.000 0.220 113 G HA3 -0.233 3.387 3.960 -0.684 -0.070 0.220 113 G C -1.249 172.931 174.900 -1.200 0.000 1.173 113 G CA 3.128 47.807 45.100 -0.702 0.000 0.772 113 G HN 0.707 8.742 8.290 -0.272 0.092 0.585 114 P HA -0.175 3.742 4.420 -0.839 0.000 0.224 114 P C -0.531 176.490 177.300 -0.465 0.000 1.142 114 P CA 1.271 63.959 63.100 -0.686 0.000 0.778 114 P CB -0.180 31.331 31.700 -0.316 0.000 0.764 115 R N -6.105 114.124 120.500 -0.451 0.000 2.616 115 R HA 0.240 4.464 4.340 -0.193 0.000 0.427 115 R C -0.202 175.894 176.300 -0.340 0.000 1.030 115 R CA -1.561 54.368 56.100 -0.285 0.000 1.133 115 R CB -0.806 29.377 30.300 -0.194 0.000 1.444 115 R HN 0.160 7.913 8.270 -0.502 0.215 0.578 116 T N -1.868 112.380 114.554 -0.510 0.000 3.072 116 T HA -0.172 3.930 4.350 -0.413 0.000 0.266 116 T C 0.028 174.237 174.700 -0.819 0.000 1.127 116 T CA 2.292 64.073 62.100 -0.531 0.000 1.107 116 T CB 0.006 68.605 68.868 -0.449 0.000 0.910 116 T HN -0.051 7.625 8.240 -0.730 0.126 0.513 117 H N 1.686 120.401 119.070 -0.592 0.000 2.654 117 H HA -0.092 4.079 4.556 -0.848 -0.123 0.376 117 H C -0.164 175.058 175.328 -0.177 0.000 1.503 117 H CA -0.761 55.040 56.048 -0.413 0.000 1.464 117 H CB 1.343 31.139 29.762 0.057 0.000 1.565 117 H HN -0.594 7.498 8.280 -0.231 0.050 0.614 118 Y N 1.365 121.473 120.300 -0.321 0.000 2.547 118 Y HA -0.278 4.288 4.550 0.027 0.000 0.338 118 Y C -0.975 174.832 175.900 -0.155 0.000 1.239 118 Y CA 1.310 59.321 58.100 -0.148 0.000 1.897 118 Y CB -1.959 36.398 38.460 -0.171 0.000 1.808 118 Y HN 0.624 8.504 8.280 -0.667 0.000 0.428 119 G N 2.679 111.390 108.800 -0.149 0.000 2.735 119 G HA2 0.225 4.175 3.960 -0.017 0.000 0.204 119 G HA3 0.225 4.140 3.960 -0.074 0.000 0.204 119 G C -1.176 173.624 174.900 -0.166 0.000 1.218 119 G CA 0.640 45.682 45.100 -0.096 0.000 0.612 119 G HN 0.479 8.589 8.290 -0.231 0.041 0.913 120 Q N 1.102 120.767 119.800 -0.226 0.000 2.347 120 Q HA 0.295 4.521 4.340 -0.191 0.000 0.262 120 Q C 0.007 175.820 176.000 -0.311 0.000 0.980 120 Q CA -1.206 54.459 55.803 -0.230 0.000 0.867 120 Q CB 0.960 29.576 28.738 -0.203 0.000 1.242 120 Q HN -0.444 7.681 8.270 -0.243 0.000 0.453 121 K N 6.401 126.618 120.400 -0.306 0.000 2.360 121 K HA -0.414 3.647 4.320 -0.432 0.000 0.201 121 K C 1.513 177.856 176.600 -0.428 0.000 1.046 121 K CA 2.305 58.373 56.287 -0.365 0.000 0.940 121 K CB -0.638 31.690 32.500 -0.287 0.000 0.748 121 K HN 0.789 8.893 8.250 -0.244 0.000 0.465 122 A N -2.859 119.739 122.820 -0.370 0.000 2.139 122 A HA -0.160 3.917 4.320 -0.404 0.000 0.221 122 A C 2.301 179.474 177.584 -0.684 0.000 1.159 122 A CA 2.388 54.179 52.037 -0.409 0.000 0.662 122 A CB -1.083 17.765 19.000 -0.253 0.000 0.796 122 A HN 0.124 8.039 8.150 -0.297 0.056 0.463 123 I N -3.214 116.986 120.570 -0.617 0.000 2.493 123 I HA -0.288 3.378 4.170 -0.840 0.000 0.254 123 I C 0.206 175.716 176.117 -1.012 0.000 1.160 123 I CA 2.513 63.382 61.300 -0.719 0.000 1.445 123 I CB 0.143 38.017 38.000 -0.210 0.000 1.086 123 I HN -0.589 7.283 8.210 -0.459 0.062 0.433 124 L N 0.777 121.536 121.223 -0.773 0.000 2.404 124 L HA 0.167 4.428 4.340 -0.388 -0.154 0.277 124 L C -0.412 176.076 176.870 -0.637 0.000 1.184 124 L CA -1.400 53.086 54.840 -0.590 0.000 1.013 124 L CB -2.796 38.956 42.059 -0.512 0.000 1.318 124 L HN -0.007 7.659 8.230 -0.684 0.154 0.435 125 F N 3.679 123.566 119.950 -0.104 0.000 2.418 125 F HA 0.072 4.625 4.527 -0.119 -0.098 0.341 125 F C -0.995 174.830 175.800 0.042 0.000 1.120 125 F CA -0.251 57.726 58.000 -0.038 0.000 1.232 125 F CB 1.154 40.215 39.000 0.103 0.000 1.175 125 F HN 0.893 9.006 8.300 -0.311 0.000 0.569 126 L N 1.933 123.214 121.223 0.096 0.000 2.277 126 L HA 0.580 4.940 4.340 0.034 0.000 0.284 126 L C -2.419 174.396 176.870 -0.092 0.000 1.028 126 L CA -4.029 50.781 54.840 -0.049 0.000 0.835 126 L CB 2.643 44.569 42.059 -0.222 0.000 1.215 126 L HN 1.337 9.404 8.230 -0.052 0.132 0.425 127 P HA 0.508 5.163 4.420 0.106 -0.172 0.288 127 P C -1.283 176.060 177.300 0.071 0.000 1.267 127 P CA -1.171 61.972 63.100 0.072 0.000 0.815 127 P CB 1.278 33.033 31.700 0.093 0.000 0.989 128 L N 0.188 121.477 121.223 0.109 0.000 3.059 128 L HA 0.424 4.817 4.340 0.089 0.000 0.298 128 L C -1.488 175.415 176.870 0.055 0.000 1.304 128 L CA -1.899 53.002 54.840 0.102 0.000 0.855 128 L CB 0.025 42.180 42.059 0.160 0.000 1.266 128 L HN 1.030 9.203 8.230 0.119 0.129 0.572 129 P HA 0.183 4.758 4.420 0.001 -0.155 0.281 129 P C -0.250 177.064 177.300 0.024 0.000 1.249 129 P CA -1.425 61.685 63.100 0.017 0.000 0.810 129 P CB 0.844 32.550 31.700 0.011 0.000 1.008 130 V N -1.424 118.499 119.914 0.016 0.000 2.287 130 V HA 0.115 4.275 4.120 0.067 0.000 0.246 130 V C -0.675 175.449 176.094 0.050 0.000 1.165 130 V CA -0.618 61.714 62.300 0.053 0.000 1.088 130 V CB -1.769 30.111 31.823 0.095 0.000 1.242 130 V HN -0.241 7.943 8.190 -0.009 0.000 0.497 131 S N 7.826 123.557 115.700 0.052 0.000 2.617 131 S HA -0.025 4.465 4.470 0.033 0.000 0.255 131 S C 0.302 174.945 174.600 0.071 0.000 1.318 131 S CA 0.372 58.601 58.200 0.048 0.000 0.978 131 S CB 0.466 63.691 63.200 0.041 0.000 0.961 131 S HN -0.427 7.914 8.310 0.051 0.000 0.582 132 S N 1.130 116.866 115.700 0.059 0.000 2.514 132 S HA 0.184 4.775 4.470 0.094 -0.065 0.179 132 S C -1.637 172.993 174.600 0.049 0.000 1.409 132 S CA -0.486 57.755 58.200 0.068 0.000 1.138 132 S CB -0.009 63.227 63.200 0.060 0.000 1.217 132 S HN 0.159 8.496 8.310 0.045 0.000 0.493 133 D N 0.000 120.428 120.400 0.046 0.000 6.856 133 D HA 0.000 4.658 4.640 0.030 0.000 0.175 133 D CA 0.000 54.020 54.000 0.034 0.000 0.868 133 D CB 0.000 40.819 40.800 0.032 0.000 0.688 133 D HN 0.000 8.354 8.370 0.054 0.049 0.683