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 2gdt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GHVQLSLPVL QVRDVLVRGF GDSVEEALSE AREHLKNGTC GLVELEKGVL DATA SEQUENCE PQLEQPYVFI KRSDALSTNH GHKVVELVAE MDGIQYGRSG ITLGVLVPHV DATA SEQUENCE GETPIAYRNV LLRKNG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.922 3.960 -0.064 0.000 0.244 1 G C 0.000 174.868 174.900 -0.053 0.000 0.946 1 G CA 0.000 45.050 45.100 -0.084 0.000 0.502 2 H N -2.262 116.796 119.070 -0.021 0.000 4.512 2 H HA -0.257 4.293 4.556 -0.011 0.000 0.252 2 H C -0.993 174.321 175.328 -0.024 0.000 0.544 2 H CA -0.061 55.977 56.048 -0.017 0.000 0.682 2 H CB 0.133 29.887 29.762 -0.012 0.000 0.983 2 H HN 0.024 8.448 8.280 0.239 0.000 0.303 3 V N 1.158 121.136 119.914 0.107 0.000 2.775 3 V HA 0.014 4.154 4.120 0.034 0.000 0.299 3 V C -0.139 175.983 176.094 0.047 0.000 1.062 3 V CA -0.064 62.264 62.300 0.047 0.000 1.063 3 V CB 0.907 32.743 31.823 0.022 0.000 0.994 3 V HN 0.271 8.515 8.190 0.090 0.000 0.483 4 Q N 4.818 124.631 119.800 0.022 0.000 2.243 4 Q HA 0.236 4.723 4.340 0.034 -0.127 0.252 4 Q C -1.224 174.797 176.000 0.035 0.000 0.909 4 Q CA -0.485 55.331 55.803 0.023 0.000 0.922 4 Q CB 1.591 30.327 28.738 -0.004 0.000 1.215 4 Q HN 0.206 8.484 8.270 0.014 0.000 0.427 5 L N 5.230 126.482 121.223 0.049 0.000 2.424 5 L HA 0.486 4.856 4.340 0.050 0.000 0.258 5 L C -1.674 175.238 176.870 0.070 0.000 0.995 5 L CA -1.140 53.732 54.840 0.053 0.000 0.821 5 L CB 4.813 46.898 42.059 0.042 0.000 1.383 5 L HN 0.676 8.941 8.230 0.057 0.000 0.410 6 S N 0.375 116.125 115.700 0.084 0.000 2.607 6 S HA 0.470 5.131 4.470 0.108 -0.126 0.303 6 S C -1.197 173.456 174.600 0.089 0.000 1.086 6 S CA -1.227 57.043 58.200 0.117 0.000 0.995 6 S CB 1.843 65.150 63.200 0.179 0.000 1.084 6 S HN -0.067 8.291 8.310 0.079 0.000 0.507 7 L N -0.881 120.366 121.223 0.039 0.000 2.415 7 L HA 0.561 4.841 4.340 -0.099 0.000 0.256 7 L C -2.706 173.879 176.870 -0.474 0.000 1.010 7 L CA -2.732 52.036 54.840 -0.119 0.000 0.826 7 L CB 3.161 45.177 42.059 -0.072 0.000 1.405 7 L HN -0.145 8.125 8.230 0.066 0.000 0.410 8 P HA 0.172 3.394 4.420 -2.163 -0.099 0.274 8 P C -1.334 175.676 177.300 -0.484 0.000 1.256 8 P CA -0.660 61.706 63.100 -1.223 0.000 0.795 8 P CB 0.772 31.879 31.700 -0.989 0.000 1.038 9 V N -1.736 117.986 119.914 -0.321 0.000 2.444 9 V HA 0.541 4.792 4.120 -0.108 -0.196 0.294 9 V C -1.087 174.958 176.094 -0.083 0.000 1.022 9 V CA -0.985 61.236 62.300 -0.130 0.000 0.850 9 V CB 2.178 33.965 31.823 -0.060 0.000 0.992 9 V HN 0.441 8.421 8.190 -0.350 0.000 0.426 10 L N 4.689 125.882 121.223 -0.050 0.000 2.319 10 L HA 0.488 4.823 4.340 -0.009 0.000 0.267 10 L C -1.059 175.805 176.870 -0.010 0.000 1.011 10 L CA -1.890 52.939 54.840 -0.017 0.000 0.818 10 L CB 3.153 45.212 42.059 0.001 0.000 1.316 10 L HN 0.703 8.905 8.230 -0.046 0.000 0.432 11 Q N -0.160 119.638 119.800 -0.002 0.000 2.288 11 Q HA 0.098 4.435 4.340 -0.005 0.000 0.254 11 Q C 0.854 176.848 176.000 -0.009 0.000 0.932 11 Q CA -0.658 55.142 55.803 -0.004 0.000 0.902 11 Q CB 1.054 29.792 28.738 0.000 0.000 1.203 11 Q HN 0.522 8.794 8.270 0.005 0.000 0.415 12 V N 6.194 126.101 119.914 -0.012 0.000 2.867 12 V HA -0.329 3.777 4.120 -0.023 0.000 0.260 12 V C 0.579 176.664 176.094 -0.016 0.000 1.099 12 V CA 3.076 65.365 62.300 -0.017 0.000 1.122 12 V CB 0.131 31.944 31.823 -0.017 0.000 0.708 12 V HN 0.727 8.911 8.190 -0.010 0.000 0.490 13 R N -5.058 115.435 120.500 -0.011 0.000 2.297 13 R HA -0.060 4.274 4.340 -0.011 0.000 0.197 13 R C 0.212 176.507 176.300 -0.009 0.000 0.943 13 R CA 1.531 57.626 56.100 -0.009 0.000 1.038 13 R CB -0.616 29.680 30.300 -0.006 0.000 0.957 13 R HN 0.261 8.468 8.270 -0.009 0.058 0.484 14 D N -0.324 120.070 120.400 -0.009 0.000 2.463 14 D HA 0.089 4.725 4.640 -0.007 0.000 0.237 14 D C 0.460 176.750 176.300 -0.016 0.000 1.013 14 D CA 2.349 56.344 54.000 -0.007 0.000 0.910 14 D CB 1.638 42.440 40.800 0.003 0.000 1.080 14 D HN -0.114 8.075 8.370 -0.009 0.176 0.498 15 V N 2.480 122.380 119.914 -0.023 0.000 1.983 15 V HA -0.267 3.825 4.120 -0.047 0.000 0.237 15 V C 0.021 176.085 176.094 -0.051 0.000 1.601 15 V CA 0.601 62.875 62.300 -0.043 0.000 1.566 15 V CB -2.072 29.720 31.823 -0.051 0.000 1.557 15 V HN -0.496 7.683 8.190 -0.018 0.000 0.500 16 L N 0.573 121.769 121.223 -0.045 0.000 2.113 16 L HA -0.308 4.012 4.340 -0.033 0.000 0.221 16 L C 0.284 177.119 176.870 -0.057 0.000 1.084 16 L CA 2.393 57.207 54.840 -0.043 0.000 0.787 16 L CB -0.128 41.908 42.059 -0.038 0.000 0.893 16 L HN -0.531 7.632 8.230 -0.040 0.044 0.440 17 V N -5.430 114.434 119.914 -0.083 0.000 2.326 17 V HA 0.072 4.138 4.120 -0.090 0.000 0.281 17 V C -0.916 175.072 176.094 -0.176 0.000 1.015 17 V CA -0.786 61.447 62.300 -0.112 0.000 0.823 17 V CB -0.259 31.499 31.823 -0.110 0.000 1.009 17 V HN -0.136 7.989 8.190 -0.088 0.012 0.436 18 R N 4.211 124.614 120.500 -0.161 0.000 2.397 18 R HA 0.108 4.276 4.340 -0.285 0.000 0.241 18 R C -0.083 176.065 176.300 -0.254 0.000 0.914 18 R CA -0.878 55.099 56.100 -0.206 0.000 1.071 18 R CB 0.841 31.086 30.300 -0.092 0.000 1.116 18 R HN 0.054 8.260 8.270 -0.106 0.000 0.524 19 G N -2.325 106.345 108.800 -0.217 0.000 2.338 19 G HA2 0.145 4.027 3.960 -0.129 0.000 0.298 19 G HA3 0.145 4.043 3.960 -0.104 0.000 0.298 19 G C -0.745 174.011 174.900 -0.240 0.000 1.140 19 G CA -0.778 44.221 45.100 -0.169 0.000 0.860 19 G HN -0.493 7.625 8.290 -0.191 0.057 0.470 20 F N 3.423 123.292 119.950 -0.135 0.000 2.710 20 F HA -0.095 4.311 4.527 -0.202 0.000 0.298 20 F C 0.411 176.158 175.800 -0.088 0.000 1.137 20 F CA 0.390 58.293 58.000 -0.162 0.000 1.444 20 F CB 0.515 39.390 39.000 -0.208 0.000 1.111 20 F HN 0.279 8.618 8.300 0.065 0.000 0.580 21 G N -2.256 106.595 108.800 0.085 0.000 2.342 21 G HA2 -0.158 3.818 3.960 0.026 0.000 0.297 21 G HA3 -0.158 3.824 3.960 0.036 0.000 0.297 21 G C -2.974 171.916 174.900 -0.017 0.000 1.313 21 G CA -0.000 45.119 45.100 0.032 0.000 0.830 21 G HN -0.941 7.331 8.290 0.048 0.047 0.506 22 D N -1.584 118.798 120.400 -0.031 0.000 2.891 22 D HA 0.319 4.911 4.640 -0.080 0.000 0.332 22 D C -1.629 174.636 176.300 -0.058 0.000 1.369 22 D CA -0.403 53.564 54.000 -0.055 0.000 0.827 22 D CB 0.263 41.036 40.800 -0.044 0.000 1.141 22 D HN -0.004 8.355 8.370 -0.018 0.000 0.464 23 S N -1.345 114.319 115.700 -0.059 0.000 2.607 23 S HA 0.222 4.643 4.470 -0.083 0.000 0.273 23 S C 0.053 174.604 174.600 -0.082 0.000 1.148 23 S CA -1.132 57.027 58.200 -0.069 0.000 0.833 23 S CB 1.992 65.163 63.200 -0.048 0.000 1.130 23 S HN -0.888 7.389 8.310 -0.055 0.000 0.470 24 V N 4.559 124.418 119.914 -0.092 0.000 2.219 24 V HA -0.498 3.540 4.120 -0.137 0.000 0.248 24 V C 1.222 177.264 176.094 -0.086 0.000 1.053 24 V CA 4.967 67.205 62.300 -0.104 0.000 1.009 24 V CB -0.016 31.755 31.823 -0.086 0.000 0.636 24 V HN 0.458 8.598 8.190 -0.083 0.000 0.445 25 E N -1.371 118.789 120.200 -0.066 0.000 2.204 25 E HA -0.275 4.034 4.350 -0.068 0.000 0.194 25 E C 2.043 178.607 176.600 -0.060 0.000 0.989 25 E CA 3.250 59.614 56.400 -0.060 0.000 0.824 25 E CB -0.500 29.174 29.700 -0.044 0.000 0.756 25 E HN 0.380 8.705 8.360 -0.057 0.000 0.477 26 E N -0.616 119.553 120.200 -0.051 0.000 2.007 26 E HA -0.308 4.021 4.350 -0.035 0.000 0.194 26 E C 2.150 178.720 176.600 -0.050 0.000 0.999 26 E CA 3.039 59.416 56.400 -0.039 0.000 0.811 26 E CB -0.693 28.994 29.700 -0.023 0.000 0.762 26 E HN 0.125 8.428 8.360 -0.050 0.027 0.450 27 A N -0.252 122.542 122.820 -0.043 0.000 1.940 27 A HA -0.227 4.117 4.320 0.040 0.000 0.219 27 A C 2.452 179.944 177.584 -0.153 0.000 1.176 27 A CA 3.018 55.041 52.037 -0.023 0.000 0.631 27 A CB -0.762 18.253 19.000 0.026 0.000 0.814 27 A HN -0.146 7.976 8.150 -0.046 0.000 0.446 28 L N -3.125 118.016 121.223 -0.138 0.000 2.042 28 L HA -0.383 3.849 4.340 -0.180 0.000 0.210 28 L C 2.022 178.781 176.870 -0.184 0.000 1.076 28 L CA 3.259 58.002 54.840 -0.161 0.000 0.749 28 L CB -0.179 41.809 42.059 -0.119 0.000 0.893 28 L HN 0.314 8.480 8.230 -0.107 0.000 0.432 29 S N -0.783 114.831 115.700 -0.144 0.000 2.357 29 S HA -0.317 4.088 4.470 -0.108 0.000 0.221 29 S C 2.144 176.656 174.600 -0.147 0.000 1.031 29 S CA 3.818 61.947 58.200 -0.119 0.000 0.982 29 S CB -0.293 62.863 63.200 -0.074 0.000 0.853 29 S HN -0.479 7.641 8.310 -0.118 0.120 0.458 30 E N 1.457 121.559 120.200 -0.164 0.000 2.077 30 E HA -0.360 3.995 4.350 0.008 0.000 0.193 30 E C 2.341 178.702 176.600 -0.398 0.000 0.989 30 E CA 2.886 59.209 56.400 -0.128 0.000 0.800 30 E CB -0.135 29.526 29.700 -0.064 0.000 0.746 30 E HN -0.152 8.123 8.360 -0.141 0.000 0.452 31 A N 0.403 122.646 122.820 -0.961 0.000 1.849 31 A HA -0.407 2.682 4.320 -2.051 0.000 0.217 31 A C 1.886 179.208 177.584 -0.437 0.000 1.202 31 A CA 3.382 54.688 52.037 -1.219 0.000 0.629 31 A CB -0.720 17.708 19.000 -0.953 0.000 0.834 31 A HN 0.551 8.123 8.150 -0.785 0.106 0.447 32 R N -1.905 118.434 120.500 -0.269 0.000 2.133 32 R HA -0.411 3.863 4.340 -0.111 0.000 0.247 32 R C 2.396 178.642 176.300 -0.089 0.000 1.151 32 R CA 3.591 59.608 56.100 -0.138 0.000 0.971 32 R CB -0.034 30.198 30.300 -0.113 0.000 0.866 32 R HN -0.240 7.855 8.270 -0.290 0.000 0.447 33 E N -1.473 118.678 120.200 -0.082 0.000 2.170 33 E HA -0.182 4.140 4.350 -0.047 0.000 0.191 33 E C 2.353 178.942 176.600 -0.018 0.000 0.981 33 E CA 2.849 59.223 56.400 -0.045 0.000 0.830 33 E CB -0.191 29.483 29.700 -0.044 0.000 0.775 33 E HN -0.239 7.929 8.360 -0.112 0.124 0.470 34 H N 1.160 120.169 119.070 -0.101 0.000 2.462 34 H HA -0.083 4.501 4.556 0.046 0.000 0.292 34 H C 2.731 178.074 175.328 0.023 0.000 1.049 34 H CA 3.862 59.917 56.048 0.013 0.000 1.334 34 H CB -0.028 29.823 29.762 0.149 0.000 1.404 34 H HN 0.289 8.429 8.280 0.096 0.198 0.544 35 L N -0.184 121.095 121.223 0.092 0.000 2.027 35 L HA -0.374 4.012 4.340 0.078 0.000 0.206 35 L C 1.650 178.538 176.870 0.029 0.000 1.074 35 L CA 4.037 58.907 54.840 0.051 0.000 0.745 35 L CB -0.325 41.738 42.059 0.008 0.000 0.898 35 L HN 0.642 8.873 8.230 0.031 0.017 0.433 36 K N -1.572 118.830 120.400 0.004 0.000 2.147 36 K HA -0.335 3.983 4.320 -0.004 0.000 0.205 36 K C 1.820 178.418 176.600 -0.004 0.000 1.049 36 K CA 2.667 58.950 56.287 -0.007 0.000 0.936 36 K CB -0.160 32.325 32.500 -0.024 0.000 0.722 36 K HN -0.430 7.727 8.250 -0.007 0.089 0.446 37 N N -3.845 114.850 118.700 -0.007 0.000 2.135 37 N HA -0.079 4.653 4.740 -0.013 0.000 0.186 37 N C 1.109 176.636 175.510 0.028 0.000 1.027 37 N CA 1.282 54.328 53.050 -0.008 0.000 0.849 37 N CB 0.824 39.280 38.487 -0.051 0.000 1.002 37 N HN 0.068 8.325 8.380 -0.012 0.116 0.425 38 G N -2.408 106.426 108.800 0.057 0.000 2.168 38 G HA2 -0.233 3.851 3.960 0.076 0.000 0.197 38 G HA3 -0.233 3.768 3.960 0.068 0.000 0.197 38 G C 0.156 175.133 174.900 0.129 0.000 0.997 38 G CA 0.050 45.198 45.100 0.080 0.000 0.658 38 G HN 0.217 8.363 8.290 0.064 0.183 0.513 39 T N -2.278 112.379 114.554 0.172 0.000 3.332 39 T HA 0.180 4.733 4.350 0.339 0.000 0.246 39 T C -0.418 174.517 174.700 0.393 0.000 0.943 39 T CA -1.220 61.044 62.100 0.274 0.000 0.922 39 T CB -0.394 68.582 68.868 0.181 0.000 1.086 39 T HN -0.234 8.088 8.240 0.137 0.000 0.590 40 C N 1.492 120.979 119.300 0.311 0.000 2.470 40 C HA 0.750 5.641 4.460 0.384 -0.200 0.341 40 C C -0.989 174.101 174.990 0.167 0.000 1.190 40 C CA -2.384 56.822 59.018 0.312 0.000 1.904 40 C CB 2.942 30.862 27.740 0.300 0.000 2.354 40 C HN -0.900 7.360 8.230 0.214 0.098 0.509 41 G N 1.917 110.792 108.800 0.125 0.000 2.733 41 G HA2 0.616 4.527 3.960 -0.082 0.000 0.288 41 G HA3 0.616 4.566 3.960 -0.017 0.000 0.288 41 G C -3.237 171.672 174.900 0.015 0.000 1.373 41 G CA -1.204 43.896 45.100 -0.000 0.000 0.895 41 G HN 0.541 8.926 8.290 0.158 0.000 0.479 42 L N -1.000 120.204 121.223 -0.031 0.000 2.334 42 L HA 0.686 5.168 4.340 0.038 -0.120 0.273 42 L C -2.105 174.760 176.870 -0.007 0.000 1.013 42 L CA -1.597 53.243 54.840 -0.000 0.000 0.816 42 L CB 4.313 46.365 42.059 -0.010 0.000 1.278 42 L HN 0.403 8.474 8.230 -0.091 0.105 0.431 43 V N 3.503 123.426 119.914 0.015 0.000 2.531 43 V HA 0.348 4.467 4.120 -0.002 0.000 0.301 43 V C -1.355 174.753 176.094 0.023 0.000 1.034 43 V CA -1.777 60.529 62.300 0.010 0.000 0.865 43 V CB 3.059 34.886 31.823 0.006 0.000 0.995 43 V HN 0.959 9.172 8.190 0.040 0.000 0.424 44 E N 6.742 126.948 120.200 0.010 0.000 2.373 44 E HA -0.073 4.286 4.350 0.015 0.000 0.267 44 E C -0.602 176.000 176.600 0.003 0.000 1.032 44 E CA 0.213 56.618 56.400 0.008 0.000 0.889 44 E CB 1.047 30.747 29.700 0.000 0.000 0.984 44 E HN 0.467 8.828 8.360 0.002 0.000 0.425 45 L N 5.887 127.108 121.223 -0.003 0.000 2.342 45 L HA -0.119 4.209 4.340 -0.021 0.000 0.285 45 L C -0.339 176.509 176.870 -0.036 0.000 1.095 45 L CA 0.138 54.963 54.840 -0.026 0.000 0.843 45 L CB -0.249 41.774 42.059 -0.061 0.000 1.201 45 L HN 0.330 8.558 8.230 -0.004 0.000 0.445 46 E N 3.707 123.886 120.200 -0.036 0.000 2.355 46 E HA 0.257 4.587 4.350 -0.034 0.000 0.261 46 E C -0.154 176.422 176.600 -0.040 0.000 0.943 46 E CA -1.800 54.580 56.400 -0.033 0.000 0.806 46 E CB 1.669 31.355 29.700 -0.023 0.000 1.286 46 E HN -0.097 8.242 8.360 -0.036 0.000 0.424 47 K N 1.361 121.741 120.400 -0.033 0.000 2.097 47 K HA -0.175 4.121 4.320 -0.040 0.000 0.206 47 K C 0.777 177.356 176.600 -0.034 0.000 1.049 47 K CA 1.966 58.232 56.287 -0.034 0.000 0.933 47 K CB -0.142 32.343 32.500 -0.025 0.000 0.717 47 K HN 0.394 8.627 8.250 -0.028 0.000 0.442 48 G N -2.509 106.273 108.800 -0.030 0.000 3.371 48 G HA2 0.042 3.988 3.960 -0.024 0.000 0.248 48 G HA3 0.042 3.990 3.960 -0.020 0.000 0.248 48 G C -0.451 174.427 174.900 -0.036 0.000 1.161 48 G CA -0.109 44.975 45.100 -0.027 0.000 0.796 48 G HN -0.060 8.215 8.290 -0.026 0.000 0.539 49 V N 1.238 121.120 119.914 -0.053 0.000 2.492 49 V HA -0.160 3.934 4.120 -0.044 0.000 0.241 49 V C 0.985 177.015 176.094 -0.107 0.000 1.041 49 V CA 1.762 64.024 62.300 -0.063 0.000 1.057 49 V CB 0.405 32.194 31.823 -0.056 0.000 0.711 49 V HN -0.629 7.450 8.190 -0.055 0.077 0.468 50 L N -1.265 119.849 121.223 -0.180 0.000 1.997 50 L HA -0.205 3.747 4.340 -0.646 0.000 0.216 50 L C -1.061 175.727 176.870 -0.137 0.000 1.074 50 L CA 4.752 59.378 54.840 -0.357 0.000 0.763 50 L CB -2.429 39.420 42.059 -0.350 0.000 0.890 50 L HN 0.007 8.147 8.230 -0.150 0.000 0.434 51 P HA 0.103 4.571 4.420 0.079 0.000 0.235 51 P C -1.399 175.915 177.300 0.025 0.000 1.725 51 P CA 0.275 63.393 63.100 0.029 0.000 0.894 51 P CB -1.804 29.910 31.700 0.023 0.000 1.704 52 Q N -4.325 115.488 119.800 0.022 0.000 2.063 52 Q HA 0.139 4.492 4.340 0.023 0.000 0.234 52 Q C 0.011 176.035 176.000 0.040 0.000 0.748 52 Q CA 0.057 55.873 55.803 0.021 0.000 0.915 52 Q CB 2.620 31.358 28.738 -0.001 0.000 1.188 52 Q HN -0.098 8.046 8.270 0.016 0.135 0.456 53 L N -1.059 120.212 121.223 0.081 0.000 2.505 53 L HA -0.141 4.244 4.340 0.075 0.000 0.226 53 L C 0.344 177.324 176.870 0.183 0.000 1.211 53 L CA -0.325 54.605 54.840 0.150 0.000 0.828 53 L CB 0.826 43.023 42.059 0.230 0.000 1.331 53 L HN -0.572 7.593 8.230 0.073 0.108 0.513 54 E N -1.053 119.227 120.200 0.133 0.000 2.025 54 E HA -0.140 4.228 4.350 0.029 0.000 0.198 54 E C 0.281 176.858 176.600 -0.037 0.000 0.955 54 E CA 1.666 58.080 56.400 0.024 0.000 0.862 54 E CB 0.633 30.305 29.700 -0.046 0.000 0.837 54 E HN 0.441 8.877 8.360 0.126 0.000 0.488 55 Q N -5.068 114.533 119.800 -0.332 0.000 2.237 55 Q HA 0.343 4.105 4.340 -0.963 0.000 0.164 55 Q C -2.638 172.668 176.000 -1.156 0.000 0.658 55 Q CA 1.288 56.648 55.803 -0.740 0.000 0.895 55 Q CB 1.447 29.982 28.738 -0.338 0.000 1.175 55 Q HN 0.166 8.261 8.270 -0.291 0.000 0.355 56 P HA 0.255 4.584 4.420 -0.508 -0.213 0.260 56 P C -1.563 175.489 177.300 -0.413 0.000 1.651 56 P CA -0.628 62.194 63.100 -0.463 0.000 1.139 56 P CB -1.638 29.919 31.700 -0.240 0.000 1.756 57 Y N 2.601 122.687 120.300 -0.356 0.000 2.624 57 Y HA -0.070 4.317 4.550 -0.272 0.000 0.354 57 Y C 0.402 175.823 175.900 -0.800 0.000 1.051 57 Y CA -1.545 56.242 58.100 -0.521 0.000 1.377 57 Y CB -0.635 37.456 38.460 -0.615 0.000 1.168 57 Y HN 0.144 7.732 8.280 -1.081 0.043 0.525 58 V N 5.939 125.721 119.914 -0.220 0.000 2.364 58 V HA -0.158 3.955 4.120 -0.244 -0.139 0.252 58 V C -0.536 175.531 176.094 -0.044 0.000 1.075 58 V CA 0.416 62.628 62.300 -0.147 0.000 1.033 58 V CB -0.926 30.913 31.823 0.027 0.000 1.116 58 V HN 0.209 8.380 8.190 -0.032 0.000 0.488 59 F N 7.094 127.072 119.950 0.048 0.000 2.403 59 F HA 0.459 5.198 4.527 0.056 -0.179 0.320 59 F C 0.407 176.205 175.800 -0.003 0.000 1.176 59 F CA -1.753 56.265 58.000 0.030 0.000 1.206 59 F CB 1.695 40.707 39.000 0.019 0.000 1.235 59 F HN -0.158 7.984 8.300 -0.265 0.000 0.565 60 I N -6.477 114.240 120.570 0.245 0.000 2.436 60 I HA 1.042 5.504 4.170 0.094 -0.236 0.289 60 I C -1.687 174.491 176.117 0.101 0.000 1.010 60 I CA -1.783 59.593 61.300 0.126 0.000 1.098 60 I CB 2.416 40.474 38.000 0.097 0.000 1.266 60 I HN 0.020 8.402 8.210 0.287 0.000 0.434 61 K N 5.198 125.647 120.400 0.082 0.000 2.328 61 K HA 0.484 4.909 4.320 0.069 -0.063 0.246 61 K C -0.514 176.132 176.600 0.077 0.000 0.955 61 K CA -1.997 54.341 56.287 0.085 0.000 0.817 61 K CB 3.105 35.689 32.500 0.140 0.000 1.208 61 K HN 0.345 8.636 8.250 0.067 0.000 0.432 62 R N 0.760 121.302 120.500 0.070 0.000 4.860 62 R HA 0.023 4.589 4.340 0.069 -0.185 0.191 62 R C -0.853 175.492 176.300 0.074 0.000 1.936 62 R CA -0.588 55.552 56.100 0.066 0.000 1.609 62 R CB -2.380 27.951 30.300 0.052 0.000 1.392 62 R HN 0.424 8.732 8.270 0.064 0.000 0.844 63 S N -1.993 113.757 115.700 0.083 0.000 3.275 63 S HA -0.503 4.264 4.470 0.084 -0.247 0.385 63 S C -0.045 174.605 174.600 0.084 0.000 0.887 63 S CA 0.575 58.828 58.200 0.089 0.000 1.346 63 S CB -1.080 62.190 63.200 0.115 0.000 0.955 63 S HN 0.341 8.596 8.310 0.080 0.103 0.587 64 D N 3.740 124.193 120.400 0.088 0.000 2.498 64 D HA -0.158 4.522 4.640 0.066 0.000 0.229 64 D C -1.176 175.169 176.300 0.075 0.000 1.188 64 D CA -0.038 54.010 54.000 0.079 0.000 1.028 64 D CB -1.315 39.539 40.800 0.089 0.000 1.087 64 D HN -0.323 8.257 8.370 0.099 -0.151 0.510 65 A N 4.307 127.168 122.820 0.068 0.000 2.449 65 A HA 0.204 4.558 4.320 0.056 0.000 0.238 65 A C -1.596 176.024 177.584 0.059 0.000 1.009 65 A CA 0.491 52.567 52.037 0.064 0.000 1.136 65 A CB 1.263 20.305 19.000 0.070 0.000 1.152 65 A HN -0.225 7.937 8.150 0.067 0.028 0.469 66 L N -2.225 119.030 121.223 0.052 0.000 2.491 66 L HA 0.288 4.653 4.340 0.042 0.000 0.254 66 L C -1.272 175.620 176.870 0.035 0.000 1.048 66 L CA 0.089 54.955 54.840 0.044 0.000 0.855 66 L CB 2.972 45.059 42.059 0.046 0.000 1.466 66 L HN -0.485 7.775 8.230 0.050 0.000 0.409 67 S N 0.282 115.999 115.700 0.029 0.000 2.413 67 S HA 0.273 4.759 4.470 0.026 0.000 0.170 67 S C -1.343 173.271 174.600 0.024 0.000 1.294 67 S CA -0.160 58.055 58.200 0.025 0.000 1.201 67 S CB 0.355 63.568 63.200 0.021 0.000 1.328 67 S HN -0.026 8.300 8.310 0.027 0.000 0.418 68 T N 2.061 116.632 114.554 0.029 0.000 2.786 68 T HA 0.143 4.511 4.350 0.031 0.000 0.316 68 T C -1.392 173.337 174.700 0.048 0.000 1.503 68 T CA -0.058 62.064 62.100 0.036 0.000 1.019 68 T CB 0.882 69.772 68.868 0.037 0.000 1.415 68 T HN -0.423 7.836 8.240 0.031 0.000 0.496 69 N N 0.262 119.004 118.700 0.070 0.000 2.166 69 N HA 0.080 4.855 4.740 0.058 0.000 0.213 69 N C -0.867 174.720 175.510 0.128 0.000 1.222 69 N CA 0.234 53.331 53.050 0.078 0.000 0.900 69 N CB 1.167 39.689 38.487 0.059 0.000 1.055 69 N HN 0.039 8.464 8.380 0.075 0.000 0.515 70 H N 2.655 121.731 119.070 0.010 0.000 2.643 70 H HA 0.190 4.758 4.556 0.019 0.000 0.259 70 H C -0.682 174.661 175.328 0.024 0.000 1.298 70 H CA -0.311 55.746 56.048 0.015 0.000 1.301 70 H CB -0.459 29.308 29.762 0.008 0.000 1.422 70 H HN -0.319 8.075 8.280 0.191 0.000 0.521 71 G N 4.163 112.922 108.800 -0.069 0.000 2.451 71 G HA2 0.089 3.985 3.960 -0.107 0.000 0.292 71 G HA3 0.089 4.035 3.960 -0.023 0.000 0.292 71 G C -1.652 173.292 174.900 0.074 0.000 1.427 71 G CA -0.251 44.825 45.100 -0.040 0.000 0.792 71 G HN -0.258 8.021 8.290 -0.018 0.000 0.498 72 H N -0.276 118.747 119.070 -0.078 0.000 2.767 72 H HA 0.030 4.565 4.556 -0.036 0.000 0.380 72 H C 1.048 176.366 175.328 -0.017 0.000 1.409 72 H CA 0.312 56.336 56.048 -0.039 0.000 1.463 72 H CB 0.534 30.279 29.762 -0.029 0.000 1.514 72 H HN 0.053 8.460 8.280 0.212 0.000 0.619 73 K N 2.458 122.911 120.400 0.089 0.000 2.166 73 K HA -0.149 4.205 4.320 0.057 0.000 0.273 73 K C -1.225 175.433 176.600 0.096 0.000 1.095 73 K CA 0.260 56.588 56.287 0.068 0.000 0.985 73 K CB -1.493 31.029 32.500 0.036 0.000 1.172 73 K HN 0.419 8.698 8.250 0.047 0.000 0.401 74 V N 3.681 123.651 119.914 0.093 0.000 2.811 74 V HA -0.220 4.048 4.120 0.114 -0.079 0.302 74 V C -0.641 175.509 176.094 0.093 0.000 1.063 74 V CA 1.061 63.424 62.300 0.104 0.000 1.088 74 V CB 0.311 32.198 31.823 0.107 0.000 0.982 74 V HN -0.275 7.963 8.190 0.079 0.000 0.485 75 V N -1.763 118.207 119.914 0.094 0.000 3.182 75 V HA 0.871 5.166 4.120 0.076 -0.129 0.308 75 V C -2.100 174.032 176.094 0.063 0.000 1.240 75 V CA -3.359 58.986 62.300 0.075 0.000 1.063 75 V CB 4.199 36.061 31.823 0.066 0.000 1.076 75 V HN -0.439 7.813 8.190 0.104 0.000 0.446 76 E N -2.785 117.442 120.200 0.046 0.000 2.383 76 E HA 0.338 4.690 4.350 0.003 0.000 0.275 76 E C -1.962 174.642 176.600 0.006 0.000 0.918 76 E CA -2.379 54.031 56.400 0.015 0.000 0.764 76 E CB 3.326 33.032 29.700 0.009 0.000 1.252 76 E HN 0.076 8.467 8.360 0.052 0.000 0.449 77 L N 2.561 123.772 121.223 -0.019 0.000 2.360 77 L HA 0.190 4.667 4.340 -0.009 -0.142 0.276 77 L C -0.190 176.641 176.870 -0.064 0.000 1.121 77 L CA 0.262 55.082 54.840 -0.033 0.000 0.845 77 L CB 0.334 42.360 42.059 -0.056 0.000 1.143 77 L HN 0.335 8.548 8.230 -0.029 0.000 0.452 78 V N 1.563 121.432 119.914 -0.074 0.000 3.206 78 V HA 0.325 4.352 4.120 -0.155 0.000 0.305 78 V C -2.336 173.668 176.094 -0.151 0.000 1.257 78 V CA -1.814 60.395 62.300 -0.152 0.000 1.057 78 V CB 4.035 35.686 31.823 -0.285 0.000 1.075 78 V HN 0.492 8.664 8.190 -0.030 0.000 0.443 79 A N -0.756 121.945 122.820 -0.197 0.000 2.574 79 A HA 0.542 4.843 4.320 -0.398 -0.220 0.297 79 A C -1.748 175.727 177.584 -0.181 0.000 1.062 79 A CA -0.808 51.080 52.037 -0.248 0.000 0.686 79 A CB 3.267 22.152 19.000 -0.192 0.000 1.285 79 A HN 0.144 8.166 8.150 -0.213 0.000 0.403 80 E N 0.421 120.486 120.200 -0.226 0.000 2.356 80 E HA 0.429 4.795 4.350 0.027 0.000 0.275 80 E C -1.106 175.402 176.600 -0.153 0.000 0.904 80 E CA -1.438 54.948 56.400 -0.022 0.000 0.757 80 E CB 3.565 33.447 29.700 0.305 0.000 1.232 80 E HN -0.109 7.976 8.360 -0.458 0.000 0.442 81 M N 1.708 121.249 119.600 -0.098 0.000 2.094 81 M HA -0.044 4.326 4.480 -0.355 -0.103 0.256 81 M C 0.147 176.380 176.300 -0.112 0.000 1.096 81 M CA 3.924 59.111 55.300 -0.188 0.000 1.133 81 M CB 0.535 33.079 32.600 -0.094 0.000 1.284 81 M HN 0.340 8.621 8.290 -0.015 0.000 0.424 82 D N -2.895 117.552 120.400 0.079 0.000 2.363 82 D HA -0.044 4.718 4.640 0.205 0.000 0.220 82 D C 1.088 177.633 176.300 0.408 0.000 0.994 82 D CA 0.996 55.119 54.000 0.205 0.000 0.890 82 D CB -0.357 40.527 40.800 0.141 0.000 0.906 82 D HN 0.001 8.411 8.370 0.067 0.000 0.530 83 G N -1.156 107.934 108.800 0.483 0.000 2.249 83 G HA2 -0.394 4.049 3.960 0.805 0.000 0.273 83 G HA3 -0.394 3.969 3.960 0.672 0.000 0.273 83 G C 0.435 175.545 174.900 0.349 0.000 1.036 83 G CA 0.496 45.961 45.100 0.607 0.000 0.824 83 G HN 0.170 8.574 8.290 0.337 0.089 0.504 84 I N -0.948 119.774 120.570 0.253 0.000 2.130 84 I HA -0.463 3.776 4.170 0.115 0.000 0.241 84 I C 0.055 176.239 176.117 0.111 0.000 1.023 84 I CA 2.785 64.176 61.300 0.152 0.000 1.293 84 I CB 0.053 38.131 38.000 0.129 0.000 1.001 84 I HN -0.148 8.179 8.210 0.251 0.034 0.407 85 Q N -6.016 113.879 119.800 0.159 0.000 2.385 85 Q HA 0.133 4.410 4.340 -0.104 0.000 0.262 85 Q C 0.161 176.260 176.000 0.164 0.000 1.050 85 Q CA -1.561 54.231 55.803 -0.018 0.000 0.903 85 Q CB 2.488 31.052 28.738 -0.291 0.000 1.325 85 Q HN -0.206 8.642 8.270 0.295 -0.401 0.485 86 Y N -3.947 116.339 120.300 -0.025 0.000 2.736 86 Y HA -0.545 3.936 4.550 -0.116 0.000 0.479 86 Y C 2.622 178.226 175.900 -0.493 0.000 1.110 86 Y CA 3.040 61.046 58.100 -0.156 0.000 2.900 86 Y CB -2.231 36.241 38.460 0.019 0.000 1.048 86 Y HN 0.673 8.688 8.280 -0.441 0.000 0.588 87 G N -0.803 107.518 108.800 -0.798 0.000 2.491 87 G HA2 -0.394 2.688 3.960 -1.462 0.000 0.218 87 G HA3 -0.394 2.997 3.960 -0.948 0.000 0.218 87 G C 0.123 174.803 174.900 -0.366 0.000 1.180 87 G CA 1.007 45.462 45.100 -1.074 0.000 0.774 87 G HN 0.140 8.150 8.290 -0.392 0.045 0.562 88 R N 2.331 122.733 120.500 -0.164 0.000 3.688 88 R HA -0.014 4.267 4.340 -0.098 0.000 0.194 88 R C -1.729 174.507 176.300 -0.107 0.000 1.677 88 R CA 0.047 56.089 56.100 -0.097 0.000 1.351 88 R CB -1.394 28.885 30.300 -0.035 0.000 1.338 88 R HN -0.568 7.650 8.270 -0.086 0.000 0.731 89 S N 1.678 117.302 115.700 -0.126 0.000 2.636 89 S HA 0.106 4.528 4.470 -0.081 0.000 0.268 89 S C -0.636 173.913 174.600 -0.085 0.000 1.159 89 S CA -0.302 57.840 58.200 -0.097 0.000 0.815 89 S CB 2.375 65.517 63.200 -0.097 0.000 1.130 89 S HN -0.453 7.714 8.310 -0.154 0.051 0.471 90 G N -0.275 108.490 108.800 -0.059 0.000 3.088 90 G HA2 0.256 4.187 3.960 -0.049 0.000 0.217 90 G HA3 0.256 4.196 3.960 -0.035 0.000 0.217 90 G C -0.008 174.874 174.900 -0.030 0.000 1.159 90 G CA -0.140 44.934 45.100 -0.044 0.000 0.760 90 G HN 0.134 8.393 8.290 -0.053 0.000 0.550 91 I N -0.725 119.830 120.570 -0.024 0.000 2.209 91 I HA -0.116 4.058 4.170 0.006 0.000 0.220 91 I C -0.954 175.163 176.117 -0.000 0.000 1.056 91 I CA 0.944 62.246 61.300 0.003 0.000 1.354 91 I CB 0.477 38.496 38.000 0.032 0.000 1.145 91 I HN -0.587 7.550 8.210 -0.035 0.052 0.396 92 T N -0.413 114.142 114.554 0.001 0.000 0.603 92 T HA -0.368 4.212 4.350 0.006 -0.227 0.769 92 T C -0.210 174.474 174.700 -0.026 0.000 0.992 92 T CA 1.735 63.813 62.100 -0.037 0.000 4.048 92 T CB -0.357 68.413 68.868 -0.164 0.000 2.283 92 T HN -0.084 8.164 8.240 0.013 0.000 0.395 93 L N 1.961 123.190 121.223 0.010 0.000 2.701 93 L HA 0.232 4.576 4.340 0.006 0.000 0.238 93 L C -0.235 176.653 176.870 0.030 0.000 1.106 93 L CA -0.602 54.249 54.840 0.019 0.000 0.898 93 L CB 0.104 42.183 42.059 0.033 0.000 1.188 93 L HN 0.684 8.828 8.230 0.034 0.106 0.508 94 G N -4.008 104.826 108.800 0.056 0.000 2.323 94 G HA2 0.203 4.272 3.960 0.058 0.000 0.291 94 G HA3 0.203 4.273 3.960 0.070 -0.069 0.291 94 G C -3.153 171.864 174.900 0.194 0.000 1.278 94 G CA 0.658 45.808 45.100 0.084 0.000 0.860 94 G HN -0.856 7.478 8.290 0.073 0.000 0.504 95 V N -1.508 118.527 119.914 0.200 0.000 2.680 95 V HA 0.788 5.276 4.120 0.308 -0.183 0.309 95 V C -0.831 175.352 176.094 0.149 0.000 1.052 95 V CA -2.471 59.976 62.300 0.245 0.000 0.908 95 V CB 2.574 34.551 31.823 0.256 0.000 1.001 95 V HN 0.494 8.761 8.190 0.128 0.000 0.431 96 L N 4.748 126.078 121.223 0.178 0.000 2.439 96 L HA 0.612 5.199 4.340 0.149 -0.157 0.261 96 L C -0.092 176.849 176.870 0.118 0.000 1.153 96 L CA -1.073 53.897 54.840 0.217 0.000 0.808 96 L CB -0.039 42.234 42.059 0.356 0.000 1.126 96 L HN 0.534 8.881 8.230 0.195 0.000 0.460 97 V N -7.867 112.012 119.914 -0.058 0.000 3.147 97 V HA 0.582 4.039 4.120 -1.104 0.000 0.306 97 V C -2.938 172.788 176.094 -0.613 0.000 1.209 97 V CA -4.523 57.431 62.300 -0.577 0.000 1.023 97 V CB 1.619 33.272 31.823 -0.283 0.000 1.059 97 V HN 0.594 8.838 8.190 0.089 0.000 0.435 98 P HA 0.158 4.759 4.420 0.102 -0.119 0.276 98 P C -1.176 176.089 177.300 -0.059 0.000 1.264 98 P CA -0.590 62.330 63.100 -0.299 0.000 0.769 98 P CB -0.396 31.082 31.700 -0.371 0.000 0.840 99 H N 6.911 126.004 119.070 0.039 0.000 2.955 99 H HA -0.219 4.455 4.556 -0.027 -0.134 0.290 99 H C -1.359 173.992 175.328 0.038 0.000 1.047 99 H CA 0.558 56.618 56.048 0.019 0.000 1.484 99 H CB 0.003 29.785 29.762 0.033 0.000 1.501 99 H HN 0.303 8.648 8.280 0.310 0.121 0.521 100 V N 7.875 127.497 119.914 -0.487 0.000 2.361 100 V HA 0.089 3.924 4.120 -0.476 0.000 0.252 100 V C -0.770 175.087 176.094 -0.396 0.000 0.986 100 V CA -1.095 60.950 62.300 -0.424 0.000 1.033 100 V CB 0.565 32.281 31.823 -0.178 0.000 1.282 100 V HN 0.032 8.609 8.190 -0.276 -0.553 0.514 101 G N 3.567 111.973 108.800 -0.657 0.000 2.168 101 G HA2 -0.341 3.695 3.960 0.127 0.000 0.257 101 G HA3 -0.341 3.565 3.960 -0.089 0.000 0.257 101 G C 0.381 175.314 174.900 0.055 0.000 0.997 101 G CA 1.462 46.501 45.100 -0.101 0.000 0.708 101 G HN -0.691 6.493 8.290 -1.843 0.000 0.520 102 E N -1.131 119.116 120.200 0.078 0.000 2.516 102 E HA -0.138 4.225 4.350 0.021 0.000 0.199 102 E C -0.494 176.148 176.600 0.069 0.000 1.069 102 E CA 0.157 56.590 56.400 0.055 0.000 0.876 102 E CB 0.070 29.794 29.700 0.041 0.000 0.843 102 E HN -0.134 8.213 8.360 0.055 0.046 0.530 103 T N -0.710 113.908 114.554 0.106 0.000 1.377 103 T HA -0.221 4.193 4.350 0.108 0.000 0.677 103 T C -1.997 172.743 174.700 0.065 0.000 0.963 103 T CA 0.416 62.568 62.100 0.087 0.000 3.590 103 T CB 0.045 68.950 68.868 0.061 0.000 2.055 103 T HN 0.006 8.189 8.240 0.154 0.149 0.401 104 P HA 0.159 4.715 4.420 0.002 -0.135 0.272 104 P C -0.485 176.852 177.300 0.062 0.000 1.230 104 P CA -0.221 62.899 63.100 0.032 0.000 0.788 104 P CB 0.805 32.505 31.700 -0.001 0.000 0.949 105 I N -5.700 114.899 120.570 0.049 0.000 4.035 105 I HA 0.341 4.545 4.170 0.056 0.000 0.321 105 I C -0.602 175.562 176.117 0.079 0.000 1.289 105 I CA -0.688 60.645 61.300 0.054 0.000 1.236 105 I CB 0.725 38.744 38.000 0.031 0.000 1.076 105 I HN 0.239 8.462 8.210 0.022 0.000 0.418 106 A N -0.898 121.986 122.820 0.107 0.000 2.540 106 A HA 0.238 4.666 4.320 0.179 0.000 0.291 106 A C -3.137 174.581 177.584 0.222 0.000 1.083 106 A CA 0.160 52.288 52.037 0.152 0.000 0.650 106 A CB 1.955 21.001 19.000 0.076 0.000 1.292 106 A HN -0.841 7.354 8.150 0.076 0.000 0.435 107 Y N -3.139 117.158 120.300 -0.005 0.000 2.545 107 Y HA 0.630 5.292 4.550 -0.008 -0.116 0.348 107 Y C -0.417 175.486 175.900 0.004 0.000 1.002 107 Y CA -0.826 57.271 58.100 -0.004 0.000 1.039 107 Y CB 4.249 42.705 38.460 -0.008 0.000 1.271 107 Y HN 0.045 8.481 8.280 0.259 0.000 0.467 108 R N 2.541 123.098 120.500 0.095 0.000 2.468 108 R HA 0.326 4.710 4.340 0.074 0.000 0.302 108 R C -1.584 174.764 176.300 0.079 0.000 1.041 108 R CA -1.559 54.582 56.100 0.067 0.000 0.899 108 R CB 2.154 32.471 30.300 0.028 0.000 1.167 108 R HN 0.839 9.017 8.270 0.024 0.107 0.483 109 N N 4.153 122.910 118.700 0.094 0.000 2.503 109 N HA 0.306 5.255 4.740 0.097 -0.150 0.267 109 N C -0.459 175.104 175.510 0.088 0.000 1.214 109 N CA -0.169 52.939 53.050 0.097 0.000 0.959 109 N CB 0.941 39.495 38.487 0.111 0.000 1.142 109 N HN 0.225 8.658 8.380 0.089 0.000 0.455 110 V N -6.407 113.562 119.914 0.091 0.000 3.181 110 V HA 0.586 4.942 4.120 0.103 -0.174 0.307 110 V C -1.657 174.493 176.094 0.093 0.000 1.310 110 V CA -2.467 59.889 62.300 0.092 0.000 1.067 110 V CB 3.341 35.207 31.823 0.073 0.000 1.081 110 V HN 0.832 9.074 8.190 0.088 0.000 0.453 111 L N -1.777 119.504 121.223 0.096 0.000 2.365 111 L HA 0.853 5.367 4.340 0.074 -0.130 0.267 111 L C -1.193 175.736 176.870 0.097 0.000 1.033 111 L CA -1.622 53.276 54.840 0.097 0.000 0.802 111 L CB 2.434 44.566 42.059 0.122 0.000 1.267 111 L HN 0.083 8.375 8.230 0.104 0.000 0.457 112 L N -0.032 121.238 121.223 0.079 0.000 2.446 112 L HA 0.452 4.788 4.340 -0.006 0.000 0.268 112 L C -1.654 175.144 176.870 -0.120 0.000 0.975 112 L CA -2.119 52.719 54.840 -0.003 0.000 0.848 112 L CB 3.009 45.065 42.059 -0.006 0.000 1.225 112 L HN 0.987 9.171 8.230 0.097 0.104 0.410 113 R N 7.155 127.458 120.500 -0.329 0.000 2.494 113 R HA -0.247 3.085 4.340 -1.680 0.000 0.291 113 R C -0.649 175.444 176.300 -0.345 0.000 0.953 113 R CA 1.630 57.307 56.100 -0.706 0.000 1.098 113 R CB -0.122 29.898 30.300 -0.467 0.000 0.911 113 R HN 0.702 8.850 8.270 -0.203 0.000 0.407 114 K N 6.044 126.271 120.400 -0.290 0.000 2.668 114 K HA 0.150 4.404 4.320 -0.110 0.000 0.246 114 K C -0.690 175.868 176.600 -0.069 0.000 0.976 114 K CA -0.494 55.722 56.287 -0.119 0.000 0.902 114 K CB 1.352 33.817 32.500 -0.057 0.000 1.172 114 K HN 0.291 8.294 8.250 -0.412 0.000 0.452 115 N N 2.422 121.086 118.700 -0.060 0.000 2.058 115 N HA -0.126 4.611 4.740 -0.004 0.000 0.191 115 N C 0.731 176.240 175.510 -0.002 0.000 1.037 115 N CA 1.051 54.088 53.050 -0.021 0.000 0.848 115 N CB 0.404 38.878 38.487 -0.022 0.000 1.021 115 N HN 0.364 8.699 8.380 -0.075 0.000 0.422 116 G N 0.000 108.794 108.800 -0.009 0.000 5.446 116 G HA2 0.000 nan 3.960 nan 0.000 0.244 116 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 116 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 116 G HN 0.000 8.278 8.290 -0.019 0.000 0.925