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 2ecd_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTPV NSLEKHSWYH GPVSRSAAEY LLSSLINGSF LVRESESSPG DATA SEQUENCE QLSISLRYEG RVYHYRINTT ADGKVYVTAE SRFSTLAELV HHHSTVADGL DATA SEQUENCE VTTLHYPAPK CNKSGPSSG 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 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 2 S N 3.116 118.814 115.700 -0.003 0.000 2.706 2 S HA 0.201 4.670 4.470 -0.001 0.000 0.270 2 S C -0.769 173.829 174.600 -0.004 0.000 1.163 2 S CA -0.203 57.996 58.200 -0.003 0.000 1.042 2 S CB 1.420 64.619 63.200 -0.002 0.000 1.079 2 S HN -0.089 8.218 8.310 -0.004 0.000 0.474 3 S N 3.249 118.947 115.700 -0.004 0.000 2.568 3 S HA 0.300 4.766 4.470 -0.006 0.000 0.293 3 S C -0.777 173.821 174.600 -0.005 0.000 1.089 3 S CA 0.191 58.388 58.200 -0.005 0.000 0.945 3 S CB 1.416 64.613 63.200 -0.005 0.000 1.077 3 S HN 0.197 8.506 8.310 -0.003 0.000 0.485 4 G N 1.956 110.752 108.800 -0.006 0.000 1.853 4 G HA2 -0.036 3.920 3.960 -0.006 0.000 0.225 4 G HA3 -0.036 3.921 3.960 -0.005 0.000 0.225 4 G C -2.039 172.855 174.900 -0.010 0.000 1.960 4 G CA 0.243 45.339 45.100 -0.007 0.000 0.909 4 G HN 0.081 8.367 8.290 -0.008 0.000 0.599 5 S N 1.202 116.896 115.700 -0.011 0.000 2.511 5 S HA 0.134 4.594 4.470 -0.016 0.000 0.283 5 S C -1.379 173.212 174.600 -0.014 0.000 1.078 5 S CA 0.023 58.215 58.200 -0.014 0.000 0.994 5 S CB 1.450 64.640 63.200 -0.015 0.000 1.171 5 S HN -0.263 8.041 8.310 -0.010 0.000 0.444 6 S N 3.485 119.176 115.700 -0.015 0.000 2.549 6 S HA 0.237 4.699 4.470 -0.014 0.000 0.280 6 S C -0.112 174.478 174.600 -0.017 0.000 1.109 6 S CA 0.210 58.401 58.200 -0.014 0.000 0.905 6 S CB 1.111 64.304 63.200 -0.012 0.000 1.081 6 S HN -0.044 8.256 8.310 -0.016 0.000 0.477 7 G N 2.321 111.111 108.800 -0.016 0.000 2.442 7 G HA2 0.060 4.007 3.960 -0.021 0.000 0.249 7 G HA3 0.060 4.010 3.960 -0.017 0.000 0.249 7 G C -0.947 173.943 174.900 -0.017 0.000 1.263 7 G CA -0.055 45.034 45.100 -0.018 0.000 0.846 7 G HN 0.158 8.439 8.290 -0.015 0.000 0.555 8 T N 0.590 115.133 114.554 -0.018 0.000 2.856 8 T HA 0.236 4.577 4.350 -0.014 0.000 0.283 8 T C -0.811 173.880 174.700 -0.015 0.000 1.008 8 T CA -3.392 58.698 62.100 -0.016 0.000 0.997 8 T CB 2.554 71.412 68.868 -0.018 0.000 0.992 8 T HN -0.425 7.802 8.240 -0.021 0.000 0.454 9 P HA -0.048 4.365 4.420 -0.012 0.000 0.219 9 P C -0.380 176.914 177.300 -0.011 0.000 1.150 9 P CA 0.163 63.257 63.100 -0.011 0.000 0.814 9 P CB 0.153 31.848 31.700 -0.009 0.000 0.787 10 V N 0.644 120.552 119.914 -0.011 0.000 2.720 10 V HA -0.219 3.896 4.120 -0.008 0.000 0.307 10 V C -0.133 175.954 176.094 -0.012 0.000 1.071 10 V CA -0.773 61.521 62.300 -0.010 0.000 1.199 10 V CB 0.153 31.970 31.823 -0.010 0.000 0.900 10 V HN -0.362 7.798 8.190 -0.011 0.023 0.494 11 N N 6.264 124.959 118.700 -0.009 0.000 2.518 11 N HA 0.012 4.744 4.740 -0.014 0.000 0.283 11 N C -1.181 174.325 175.510 -0.007 0.000 1.119 11 N CA -0.260 52.784 53.050 -0.010 0.000 0.983 11 N CB 0.708 39.191 38.487 -0.006 0.000 1.139 11 N HN -0.055 8.321 8.380 -0.006 0.000 0.465 12 S N -0.253 115.441 115.700 -0.010 0.000 2.588 12 S HA 0.309 4.783 4.470 0.007 0.000 0.275 12 S C -1.517 173.085 174.600 0.003 0.000 1.130 12 S CA 0.024 58.222 58.200 -0.003 0.000 0.855 12 S CB 2.278 65.469 63.200 -0.015 0.000 1.116 12 S HN 0.137 8.437 8.310 -0.015 0.000 0.472 13 L N -1.428 119.814 121.223 0.032 0.000 3.154 13 L HA 0.465 4.805 4.340 0.001 0.000 0.266 13 L C -1.440 175.488 176.870 0.097 0.000 1.300 13 L CA -0.259 54.604 54.840 0.040 0.000 1.028 13 L CB -0.050 42.039 42.059 0.050 0.000 1.412 13 L HN 0.133 8.392 8.230 0.048 0.000 0.564 14 E N 0.865 121.112 120.200 0.078 0.000 2.546 14 E HA 0.209 4.793 4.350 0.390 0.000 0.227 14 E C -0.177 176.415 176.600 -0.012 0.000 1.009 14 E CA -0.646 55.843 56.400 0.148 0.000 0.813 14 E CB -0.818 28.914 29.700 0.052 0.000 1.269 14 E HN -0.000 8.305 8.360 0.023 0.069 0.432 15 K N 0.098 120.432 120.400 -0.109 0.000 2.102 15 K HA 0.038 4.256 4.320 -0.171 0.000 0.206 15 K C -0.050 176.370 176.600 -0.299 0.000 1.031 15 K CA 0.148 56.288 56.287 -0.244 0.000 0.962 15 K CB 0.743 33.026 32.500 -0.362 0.000 0.811 15 K HN 0.164 8.351 8.250 -0.106 0.000 0.453 16 H N -0.168 118.701 119.070 -0.334 0.000 3.181 16 H HA -0.155 4.129 4.556 -0.454 0.000 0.316 16 H C -0.015 175.005 175.328 -0.512 0.000 0.995 16 H CA 0.800 56.476 56.048 -0.620 0.000 1.332 16 H CB 0.629 29.550 29.762 -1.402 0.000 1.245 16 H HN 0.002 7.718 8.280 -0.939 0.000 0.592 17 S N -0.562 114.953 115.700 -0.309 0.000 2.355 17 S HA -0.227 4.208 4.470 -0.058 0.000 0.222 17 S C 1.202 175.788 174.600 -0.024 0.000 1.031 17 S CA 2.655 60.801 58.200 -0.089 0.000 0.993 17 S CB 0.598 63.834 63.200 0.060 0.000 0.859 17 S HN 0.213 8.360 8.310 -0.272 0.000 0.453 18 W N -3.239 118.095 121.300 0.057 0.000 2.381 18 W HA -0.152 4.366 4.660 -0.384 -0.088 0.301 18 W C 0.069 176.666 176.519 0.131 0.000 1.205 18 W CA 0.297 57.540 57.345 -0.169 0.000 1.285 18 W CB -0.812 28.399 29.460 -0.415 0.000 1.133 18 W HN -0.379 7.491 8.180 -0.517 0.000 0.521 19 Y N 1.349 121.544 120.300 -0.174 0.000 2.721 19 Y HA -0.406 4.273 4.550 0.215 0.000 0.329 19 Y C -0.971 175.009 175.900 0.133 0.000 1.211 19 Y CA 1.720 59.797 58.100 -0.037 0.000 1.512 19 Y CB -0.669 37.569 38.460 -0.370 0.000 1.249 19 Y HN -0.418 7.364 8.280 -0.831 0.000 0.549 20 H N 7.961 126.754 119.070 -0.463 0.000 2.676 20 H HA 0.153 4.547 4.556 -0.270 0.000 0.238 20 H C -0.335 174.714 175.328 -0.466 0.000 1.276 20 H CA -1.317 54.520 56.048 -0.353 0.000 0.983 20 H CB 1.585 31.243 29.762 -0.174 0.000 2.000 20 H HN -0.337 7.760 8.280 -0.306 0.000 0.584 21 G N 0.896 109.191 108.800 -0.841 0.000 2.564 21 G HA2 -0.350 3.200 3.960 -0.684 0.000 0.309 21 G HA3 -0.350 3.437 3.960 -0.289 0.000 0.309 21 G C -2.032 172.717 174.900 -0.251 0.000 1.320 21 G CA -0.352 44.428 45.100 -0.534 0.000 0.941 21 G HN -0.018 7.323 8.290 -1.582 0.000 0.543 22 P HA 0.042 4.675 4.420 -0.015 -0.222 0.271 22 P C -1.248 176.041 177.300 -0.018 0.000 1.233 22 P CA 0.062 63.143 63.100 -0.032 0.000 0.764 22 P CB 0.226 31.924 31.700 -0.003 0.000 0.825 23 V N 5.277 125.192 119.914 0.001 0.000 2.668 23 V HA 0.079 4.213 4.120 0.023 0.000 0.304 23 V C -0.730 175.384 176.094 0.034 0.000 1.071 23 V CA -1.150 61.162 62.300 0.021 0.000 0.894 23 V CB 3.588 35.425 31.823 0.024 0.000 1.008 23 V HN -0.437 7.826 8.190 0.006 -0.069 0.425 24 S N 6.022 121.744 115.700 0.038 0.000 2.558 24 S HA -0.125 4.368 4.470 0.039 0.000 0.288 24 S C 1.126 175.760 174.600 0.055 0.000 1.318 24 S CA 0.778 59.003 58.200 0.042 0.000 1.056 24 S CB 0.745 63.966 63.200 0.035 0.000 0.853 24 S HN 0.247 8.580 8.310 0.037 0.000 0.505 25 R N 6.736 127.274 120.500 0.062 0.000 2.133 25 R HA -0.494 3.915 4.340 0.114 0.000 0.245 25 R C 1.853 178.206 176.300 0.089 0.000 1.137 25 R CA 4.331 60.486 56.100 0.091 0.000 0.947 25 R CB -0.503 29.847 30.300 0.083 0.000 0.865 25 R HN 0.606 8.908 8.270 0.053 0.000 0.437 26 S N -1.791 113.950 115.700 0.068 0.000 2.356 26 S HA -0.151 4.365 4.470 0.077 0.000 0.223 26 S C 1.494 176.159 174.600 0.109 0.000 1.032 26 S CA 2.663 60.906 58.200 0.072 0.000 1.005 26 S CB -0.843 62.380 63.200 0.037 0.000 0.867 26 S HN -0.081 8.261 8.310 0.053 -0.001 0.449 27 A N 0.540 123.421 122.820 0.102 0.000 1.915 27 A HA -0.312 4.141 4.320 0.222 0.000 0.220 27 A C 1.867 179.523 177.584 0.121 0.000 1.198 27 A CA 3.046 55.169 52.037 0.144 0.000 0.647 27 A CB -1.125 17.934 19.000 0.098 0.000 0.825 27 A HN 0.196 8.329 8.150 0.074 0.061 0.456 28 A N -2.164 120.696 122.820 0.066 0.000 1.851 28 A HA -0.387 3.920 4.320 -0.022 0.000 0.216 28 A C 2.146 179.740 177.584 0.016 0.000 1.195 28 A CA 3.149 55.194 52.037 0.013 0.000 0.622 28 A CB -1.005 17.992 19.000 -0.005 0.000 0.831 28 A HN -0.172 8.013 8.150 0.067 0.005 0.444 29 E N -1.022 119.211 120.200 0.055 0.000 2.070 29 E HA -0.447 3.921 4.350 0.029 0.000 0.197 29 E C 2.318 178.969 176.600 0.085 0.000 1.004 29 E CA 2.992 59.430 56.400 0.063 0.000 0.805 29 E CB -0.013 29.740 29.700 0.088 0.000 0.744 29 E HN -0.775 7.628 8.360 0.072 0.000 0.451 30 Y N 0.083 120.384 120.300 0.000 0.000 2.036 30 Y HA -0.385 4.165 4.550 -0.000 0.000 0.273 30 Y C 2.095 177.991 175.900 -0.006 0.000 1.135 30 Y CA 2.517 60.616 58.100 -0.001 0.000 1.106 30 Y CB -0.008 38.452 38.460 0.001 0.000 0.976 30 Y HN 0.069 8.487 8.280 0.230 0.000 0.483 31 L N -0.877 120.140 121.223 -0.343 0.000 2.034 31 L HA -0.548 3.370 4.340 -0.703 0.000 0.217 31 L C 2.357 179.056 176.870 -0.284 0.000 1.077 31 L CA 3.307 57.896 54.840 -0.418 0.000 0.769 31 L CB -0.236 41.716 42.059 -0.178 0.000 0.890 31 L HN 0.010 8.230 8.230 -0.017 0.000 0.435 32 L N -2.658 118.470 121.223 -0.159 0.000 2.081 32 L HA -0.528 3.754 4.340 -0.098 0.000 0.212 32 L C 2.005 178.817 176.870 -0.097 0.000 1.080 32 L CA 3.076 57.857 54.840 -0.098 0.000 0.754 32 L CB -0.567 41.467 42.059 -0.041 0.000 0.893 32 L HN 0.116 8.272 8.230 -0.116 0.004 0.433 33 S N -2.974 112.656 115.700 -0.117 0.000 2.419 33 S HA -0.268 4.178 4.470 -0.040 0.000 0.235 33 S C 0.890 175.423 174.600 -0.113 0.000 1.019 33 S CA 2.301 60.450 58.200 -0.084 0.000 0.982 33 S CB 0.049 63.224 63.200 -0.042 0.000 0.789 33 S HN 0.022 8.118 8.310 -0.131 0.135 0.490 34 S N 0.734 116.322 115.700 -0.187 0.000 2.667 34 S HA 0.004 4.405 4.470 -0.116 0.000 0.251 34 S C -1.097 173.439 174.600 -0.108 0.000 1.075 34 S CA 0.716 58.823 58.200 -0.155 0.000 1.130 34 S CB -0.114 62.957 63.200 -0.216 0.000 0.795 34 S HN -0.135 7.846 8.310 -0.258 0.175 0.462 35 L N -1.884 119.290 121.223 -0.083 0.000 2.630 35 L HA 0.360 4.657 4.340 -0.071 0.000 0.258 35 L C -1.145 175.700 176.870 -0.041 0.000 1.072 35 L CA -1.255 53.547 54.840 -0.063 0.000 0.885 35 L CB 2.937 44.963 42.059 -0.054 0.000 1.502 35 L HN -0.783 7.286 8.230 -0.077 0.114 0.406 36 I N -3.864 116.685 120.570 -0.036 0.000 3.378 36 I HA 0.056 4.210 4.170 -0.027 0.000 0.284 36 I C 0.270 176.397 176.117 0.017 0.000 1.157 36 I CA 0.123 61.413 61.300 -0.016 0.000 1.193 36 I CB 0.633 38.619 38.000 -0.023 0.000 1.461 36 I HN 0.181 8.358 8.210 -0.055 0.000 0.674 37 N N 0.471 119.171 118.700 0.000 0.000 2.652 37 N HA -0.020 4.717 4.740 -0.005 0.000 0.259 37 N C -0.942 174.568 175.510 -0.001 0.000 1.240 37 N CA -0.961 52.068 53.050 -0.035 0.000 0.951 37 N CB -2.158 36.245 38.487 -0.140 0.000 1.281 37 N HN 0.367 8.740 8.380 -0.011 0.000 0.507 38 G N -1.577 107.307 108.800 0.140 0.000 5.602 38 G HA2 0.035 4.135 3.960 0.233 0.000 0.197 38 G HA3 0.035 4.167 3.960 0.287 0.000 0.197 38 G C -2.226 172.885 174.900 0.353 0.000 0.705 38 G CA 0.441 45.691 45.100 0.251 0.000 0.662 38 G HN -0.433 7.826 8.290 0.138 0.113 0.365 39 S N 1.177 117.039 115.700 0.270 0.000 2.501 39 S HA 1.044 5.959 4.470 0.364 -0.227 0.301 39 S C -1.861 172.899 174.600 0.268 0.000 1.096 39 S CA -1.068 57.288 58.200 0.259 0.000 1.063 39 S CB 3.005 66.276 63.200 0.118 0.000 1.042 39 S HN -0.750 7.682 8.310 0.205 0.000 0.494 40 F N 2.141 122.162 119.950 0.119 0.000 2.539 40 F HA 0.529 5.098 4.527 0.071 0.000 0.318 40 F C -2.961 172.897 175.800 0.097 0.000 1.135 40 F CA -1.986 56.065 58.000 0.086 0.000 0.915 40 F CB 2.912 41.946 39.000 0.055 0.000 1.176 40 F HN 0.705 9.120 8.300 0.191 0.000 0.440 41 L N -0.060 121.128 121.223 -0.059 0.000 2.301 41 L HA 0.584 4.861 4.340 -0.277 -0.103 0.264 41 L C -2.073 174.853 176.870 0.092 0.000 1.016 41 L CA -1.534 53.220 54.840 -0.144 0.000 0.821 41 L CB 3.879 45.775 42.059 -0.271 0.000 1.346 41 L HN -0.180 8.101 8.230 0.085 0.000 0.429 42 V N 0.550 120.565 119.914 0.169 0.000 2.325 42 V HA 0.557 5.009 4.120 0.224 -0.198 0.280 42 V C -0.899 175.271 176.094 0.127 0.000 1.016 42 V CA -1.317 61.142 62.300 0.264 0.000 0.818 42 V CB 0.929 33.095 31.823 0.570 0.000 1.019 42 V HN -0.109 8.161 8.190 0.132 0.000 0.434 43 R N 6.320 126.867 120.500 0.077 0.000 2.549 43 R HA 0.712 5.181 4.340 -0.018 -0.139 0.267 43 R C -1.613 174.724 176.300 0.062 0.000 1.045 43 R CA -2.572 53.547 56.100 0.031 0.000 1.115 43 R CB 2.773 33.090 30.300 0.028 0.000 1.121 43 R HN -0.271 8.049 8.270 0.084 0.000 0.543 44 E N -0.139 120.082 120.200 0.035 0.000 2.246 44 E HA 0.583 5.179 4.350 0.097 -0.188 0.266 44 E C -0.732 175.900 176.600 0.055 0.000 0.880 44 E CA -1.645 54.796 56.400 0.068 0.000 0.762 44 E CB 3.720 33.468 29.700 0.080 0.000 1.180 44 E HN -0.148 8.296 8.360 0.002 -0.082 0.416 45 S N 5.725 121.463 115.700 0.064 0.000 2.592 45 S HA 0.105 4.603 4.470 0.046 0.000 0.271 45 S C 0.507 175.135 174.600 0.047 0.000 1.326 45 S CA -0.821 57.410 58.200 0.052 0.000 1.024 45 S CB 0.818 64.050 63.200 0.053 0.000 0.921 45 S HN 0.458 8.813 8.310 0.075 0.000 0.527 46 E N 4.490 124.712 120.200 0.037 0.000 2.079 46 E HA -0.110 4.262 4.350 0.037 0.000 0.191 46 E C 1.218 177.836 176.600 0.031 0.000 0.961 46 E CA 1.821 58.241 56.400 0.033 0.000 0.823 46 E CB 0.244 29.960 29.700 0.026 0.000 0.789 46 E HN 0.554 8.934 8.360 0.034 0.000 0.459 47 S N -0.630 115.087 115.700 0.028 0.000 2.427 47 S HA -0.275 4.208 4.470 0.021 0.000 0.231 47 S C 0.328 174.945 174.600 0.027 0.000 1.045 47 S CA 2.199 60.414 58.200 0.024 0.000 1.154 47 S CB 0.109 63.321 63.200 0.021 0.000 1.093 47 S HN 0.123 8.449 8.310 0.027 0.000 0.422 48 S N 1.317 117.035 115.700 0.031 0.000 2.562 48 S HA 0.103 4.591 4.470 0.029 0.000 0.281 48 S C -1.870 172.754 174.600 0.040 0.000 1.333 48 S CA -1.860 56.360 58.200 0.034 0.000 1.052 48 S CB 0.913 64.135 63.200 0.036 0.000 0.884 48 S HN -0.074 8.255 8.310 0.032 0.000 0.506 49 P HA -0.017 4.428 4.420 0.042 0.000 0.269 49 P C -0.375 176.956 177.300 0.051 0.000 1.263 49 P CA 0.178 63.303 63.100 0.042 0.000 0.813 49 P CB -0.487 31.235 31.700 0.036 0.000 0.868 50 G N 5.212 114.048 108.800 0.061 0.000 2.374 50 G HA2 -0.386 3.627 3.960 0.089 0.000 0.289 50 G HA3 -0.386 3.617 3.960 0.072 0.000 0.289 50 G C -1.288 173.659 174.900 0.079 0.000 1.004 50 G CA 0.215 45.361 45.100 0.076 0.000 1.292 50 G HN 0.179 8.505 8.290 0.059 0.000 0.502 51 Q N 1.140 120.989 119.800 0.081 0.000 2.394 51 Q HA 0.242 4.628 4.340 0.077 0.000 0.259 51 Q C -1.607 174.453 176.000 0.100 0.000 1.021 51 Q CA -0.931 54.920 55.803 0.080 0.000 0.805 51 Q CB 0.906 29.683 28.738 0.065 0.000 1.226 51 Q HN -0.049 8.268 8.270 0.079 0.000 0.476 52 L N 6.987 128.279 121.223 0.115 0.000 2.400 52 L HA 0.867 5.458 4.340 0.151 -0.160 0.264 52 L C -0.065 176.881 176.870 0.128 0.000 1.061 52 L CA -1.365 53.561 54.840 0.144 0.000 0.799 52 L CB 2.431 44.598 42.059 0.179 0.000 1.240 52 L HN 0.428 8.721 8.230 0.105 0.000 0.461 53 S N -2.074 113.711 115.700 0.142 0.000 2.560 53 S HA 0.230 4.914 4.470 0.134 -0.133 0.283 53 S C -1.985 172.697 174.600 0.136 0.000 1.141 53 S CA -0.212 58.068 58.200 0.132 0.000 0.902 53 S CB 2.259 65.537 63.200 0.130 0.000 1.104 53 S HN -0.221 8.187 8.310 0.164 0.000 0.454 54 I N 6.630 127.296 120.570 0.161 0.000 2.306 54 I HA 0.345 4.809 4.170 0.204 -0.171 0.288 54 I C -0.974 175.244 176.117 0.168 0.000 1.036 54 I CA -0.655 60.767 61.300 0.203 0.000 1.221 54 I CB 1.191 39.314 38.000 0.205 0.000 1.385 54 I HN -0.200 8.120 8.210 0.184 0.000 0.472 55 S N 8.095 123.819 115.700 0.040 0.000 2.532 55 S HA 0.630 5.270 4.470 -0.174 -0.274 0.318 55 S C -0.688 173.942 174.600 0.050 0.000 1.083 55 S CA -1.414 56.713 58.200 -0.121 0.000 1.131 55 S CB 0.714 63.670 63.200 -0.406 0.000 0.973 55 S HN -0.117 8.231 8.310 0.064 0.000 0.468 56 L N 4.569 125.896 121.223 0.172 0.000 2.317 56 L HA 0.765 5.362 4.340 0.220 -0.125 0.281 56 L C -1.789 175.224 176.870 0.238 0.000 1.024 56 L CA -1.410 53.578 54.840 0.247 0.000 0.810 56 L CB 2.489 44.743 42.059 0.324 0.000 1.240 56 L HN -0.297 8.054 8.230 0.202 0.000 0.427 57 R N 3.716 124.334 120.500 0.197 0.000 2.441 57 R HA 0.632 5.304 4.340 0.162 -0.235 0.284 57 R C -1.353 175.125 176.300 0.296 0.000 1.070 57 R CA -0.909 55.302 56.100 0.185 0.000 1.047 57 R CB 1.465 31.823 30.300 0.096 0.000 1.016 57 R HN 0.179 8.552 8.270 0.172 0.000 0.477 58 Y N 5.701 126.098 120.300 0.162 0.000 2.376 58 Y HA 0.072 4.857 4.550 0.140 -0.151 0.321 58 Y C -2.011 173.980 175.900 0.151 0.000 1.189 58 Y CA -0.200 58.010 58.100 0.183 0.000 1.069 58 Y CB 3.398 42.017 38.460 0.264 0.000 1.292 58 Y HN 0.569 8.917 8.280 0.289 0.105 0.430 59 E N 7.614 127.801 120.200 -0.021 0.000 2.360 59 E HA -0.417 3.903 4.350 -0.051 0.000 0.238 59 E C -0.412 176.248 176.600 0.099 0.000 1.186 59 E CA 0.751 57.197 56.400 0.075 0.000 0.719 59 E CB -0.660 29.230 29.700 0.316 0.000 1.236 59 E HN 0.852 8.968 8.360 -0.406 0.000 0.386 60 G N -4.921 103.913 108.800 0.058 0.000 2.246 60 G HA2 -0.311 3.665 3.960 0.027 0.000 0.273 60 G HA3 -0.311 3.665 3.960 0.028 0.000 0.273 60 G C -1.181 173.735 174.900 0.027 0.000 1.055 60 G CA 0.172 45.294 45.100 0.037 0.000 0.851 60 G HN 0.056 8.358 8.290 0.036 0.010 0.500 61 R N -2.628 117.895 120.500 0.038 0.000 2.668 61 R HA 0.255 4.543 4.340 -0.088 0.000 0.272 61 R C -2.496 173.744 176.300 -0.100 0.000 1.019 61 R CA -1.797 54.252 56.100 -0.084 0.000 0.894 61 R CB 3.726 33.901 30.300 -0.209 0.000 1.228 61 R HN -0.897 7.340 8.270 0.102 0.095 0.460 62 V N 3.149 122.961 119.914 -0.169 0.000 2.313 62 V HA 0.276 4.545 4.120 -0.016 -0.158 0.278 62 V C -0.545 175.441 176.094 -0.179 0.000 1.017 62 V CA -0.996 61.245 62.300 -0.098 0.000 0.823 62 V CB -0.036 31.774 31.823 -0.021 0.000 1.010 62 V HN 0.205 8.285 8.190 -0.183 0.000 0.443 63 Y N 7.360 127.611 120.300 -0.082 0.000 2.404 63 Y HA 0.030 4.467 4.550 -0.189 0.000 0.344 63 Y C -0.534 175.060 175.900 -0.510 0.000 0.995 63 Y CA -0.494 57.443 58.100 -0.271 0.000 1.201 63 Y CB 0.494 38.774 38.460 -0.300 0.000 1.151 63 Y HN 0.068 8.438 8.280 0.150 0.000 0.517 64 H N 4.956 123.798 119.070 -0.381 0.000 2.548 64 H HA 0.166 4.718 4.556 -0.184 -0.107 0.331 64 H C -0.425 174.596 175.328 -0.511 0.000 1.093 64 H CA -0.143 55.717 56.048 -0.313 0.000 1.367 64 H CB 1.529 31.200 29.762 -0.152 0.000 1.455 64 H HN 0.406 8.681 8.280 -0.009 0.000 0.519 65 Y N 3.395 123.752 120.300 0.095 0.000 2.705 65 Y HA 0.067 4.637 4.550 0.032 0.000 0.355 65 Y C -1.192 174.723 175.900 0.026 0.000 1.039 65 Y CA -1.489 56.630 58.100 0.031 0.000 1.233 65 Y CB 0.763 39.202 38.460 -0.036 0.000 1.103 65 Y HN -0.068 8.246 8.280 0.057 0.000 0.624 66 R N 4.015 124.599 120.500 0.140 0.000 2.474 66 R HA -0.130 4.272 4.340 0.104 0.000 0.339 66 R C -0.098 176.235 176.300 0.054 0.000 1.033 66 R CA -0.197 55.958 56.100 0.091 0.000 0.997 66 R CB -1.019 29.316 30.300 0.058 0.000 0.963 66 R HN 0.086 8.425 8.270 0.115 0.000 0.438 67 I N 7.153 127.756 120.570 0.055 0.000 2.741 67 I HA -0.303 3.857 4.170 -0.018 0.000 0.288 67 I C -0.091 176.016 176.117 -0.017 0.000 1.192 67 I CA 1.125 62.433 61.300 0.013 0.000 1.426 67 I CB -0.245 37.779 38.000 0.041 0.000 1.367 67 I HN -0.038 8.220 8.210 0.081 0.000 0.563 68 N N 8.415 127.054 118.700 -0.102 0.000 2.405 68 N HA 0.146 4.855 4.740 -0.050 0.000 0.269 68 N C -0.890 174.618 175.510 -0.005 0.000 1.249 68 N CA -0.116 52.871 53.050 -0.105 0.000 0.974 68 N CB 1.372 39.688 38.487 -0.285 0.000 1.204 68 N HN 0.010 8.284 8.380 -0.176 0.000 0.565 69 T N -0.120 114.463 114.554 0.048 0.000 2.952 69 T HA 0.790 5.494 4.350 0.133 -0.274 0.305 69 T C -0.550 174.231 174.700 0.136 0.000 1.064 69 T CA -1.260 60.903 62.100 0.104 0.000 1.008 69 T CB 2.602 71.513 68.868 0.072 0.000 1.078 69 T HN -0.036 8.222 8.240 0.030 0.000 0.459 70 T N 1.713 116.362 114.554 0.158 0.000 2.881 70 T HA 0.237 4.672 4.350 0.143 0.000 0.278 70 T C 1.185 175.930 174.700 0.075 0.000 0.982 70 T CA -1.873 60.304 62.100 0.128 0.000 0.989 70 T CB 1.704 70.633 68.868 0.102 0.000 1.058 70 T HN -0.118 8.219 8.240 0.161 0.000 0.529 71 A N 0.941 123.793 122.820 0.054 0.000 1.915 71 A HA -0.264 4.079 4.320 0.039 0.000 0.220 71 A C 0.941 178.546 177.584 0.034 0.000 1.198 71 A CA 2.342 54.402 52.037 0.037 0.000 0.647 71 A CB -1.153 17.862 19.000 0.026 0.000 0.825 71 A HN 0.355 8.537 8.150 0.054 0.000 0.456 72 D N -2.551 117.867 120.400 0.030 0.000 2.077 72 D HA -0.159 4.495 4.640 0.022 0.000 0.193 72 D C 0.869 177.191 176.300 0.036 0.000 0.989 72 D CA 1.223 55.239 54.000 0.026 0.000 0.831 72 D CB 0.309 41.120 40.800 0.018 0.000 0.979 72 D HN -0.144 8.243 8.370 0.027 0.000 0.449 73 G N -1.703 107.125 108.800 0.048 0.000 2.767 73 G HA2 -0.135 3.862 3.960 0.062 0.000 0.228 73 G HA3 -0.135 3.854 3.960 0.049 0.000 0.228 73 G C -1.516 173.427 174.900 0.071 0.000 1.271 73 G CA -0.335 44.799 45.100 0.057 0.000 1.029 73 G HN -0.558 7.763 8.290 0.051 0.000 0.543 74 K N -0.977 119.478 120.400 0.090 0.000 2.139 74 K HA 0.661 5.146 4.320 0.098 -0.106 0.243 74 K C -1.716 174.992 176.600 0.180 0.000 0.983 74 K CA -1.913 54.444 56.287 0.116 0.000 0.890 74 K CB 3.619 36.173 32.500 0.090 0.000 1.090 74 K HN -0.270 8.035 8.250 0.092 0.000 0.445 75 V N -4.591 115.445 119.914 0.203 0.000 2.604 75 V HA 0.804 5.256 4.120 0.203 -0.211 0.305 75 V C -1.405 174.902 176.094 0.355 0.000 1.043 75 V CA -2.370 60.059 62.300 0.215 0.000 0.888 75 V CB 2.938 34.828 31.823 0.112 0.000 0.995 75 V HN -0.171 8.127 8.190 0.179 0.000 0.429 76 Y N 0.919 121.292 120.300 0.122 0.000 2.314 76 Y HA 0.377 5.081 4.550 0.256 0.000 0.317 76 Y C -2.044 173.944 175.900 0.147 0.000 1.234 76 Y CA -0.995 57.235 58.100 0.216 0.000 1.111 76 Y CB 2.015 40.630 38.460 0.258 0.000 1.283 76 Y HN -0.425 7.917 8.280 0.104 0.000 0.418 77 V N 2.012 121.943 119.914 0.029 0.000 2.180 77 V HA 0.315 4.298 4.120 -0.229 0.000 0.265 77 V C -1.467 174.635 176.094 0.013 0.000 1.214 77 V CA -1.107 61.142 62.300 -0.085 0.000 1.130 77 V CB -1.747 30.029 31.823 -0.079 0.000 1.266 77 V HN 0.439 8.731 8.190 0.169 0.000 0.473 78 T N 3.737 118.321 114.554 0.049 0.000 2.717 78 T HA 0.170 4.555 4.350 0.059 0.000 0.315 78 T C -1.778 173.046 174.700 0.208 0.000 1.746 78 T CA -0.702 61.482 62.100 0.139 0.000 1.001 78 T CB 1.906 70.913 68.868 0.232 0.000 1.673 78 T HN -0.610 7.552 8.240 -0.130 0.000 0.498 79 A N 2.484 125.386 122.820 0.137 0.000 2.431 79 A HA 0.279 4.722 4.320 0.205 0.000 0.239 79 A C 0.176 177.804 177.584 0.073 0.000 1.230 79 A CA 0.668 52.782 52.037 0.128 0.000 0.928 79 A CB 0.536 19.581 19.000 0.074 0.000 1.006 79 A HN 0.458 8.663 8.150 0.092 0.000 0.520 80 E N -0.824 119.410 120.200 0.057 0.000 2.075 80 E HA -0.002 4.344 4.350 -0.007 0.000 0.190 80 E C 0.332 176.893 176.600 -0.066 0.000 0.969 80 E CA 0.968 57.367 56.400 -0.002 0.000 0.815 80 E CB 1.004 30.706 29.700 0.003 0.000 0.776 80 E HN 0.011 8.367 8.360 0.090 0.058 0.457 81 S N -3.168 112.469 115.700 -0.104 0.000 2.790 81 S HA 0.258 4.573 4.470 -0.257 0.000 0.292 81 S C -2.014 172.353 174.600 -0.387 0.000 1.197 81 S CA -0.669 57.360 58.200 -0.285 0.000 0.851 81 S CB 1.322 64.275 63.200 -0.412 0.000 1.217 81 S HN -0.533 7.766 8.310 -0.018 0.000 0.526 82 R N -0.978 119.143 120.500 -0.631 0.000 2.888 82 R HA 0.238 4.322 4.340 -0.427 0.000 0.264 82 R C -1.235 174.599 176.300 -0.777 0.000 1.045 82 R CA -1.054 54.646 56.100 -0.667 0.000 0.962 82 R CB 2.260 32.091 30.300 -0.782 0.000 1.210 82 R HN 0.069 7.975 8.270 -0.606 0.000 0.479 83 F N -1.764 118.110 119.950 -0.128 0.000 2.593 83 F HA 0.283 4.727 4.527 -0.137 0.000 0.320 83 F C 0.368 176.138 175.800 -0.050 0.000 1.060 83 F CA -1.178 56.761 58.000 -0.101 0.000 0.940 83 F CB 3.039 41.978 39.000 -0.101 0.000 1.268 83 F HN -0.063 8.328 8.300 0.151 0.000 0.475 84 S N -0.377 115.411 115.700 0.147 0.000 2.329 84 S HA -0.154 4.347 4.470 0.053 0.000 0.215 84 S C 0.389 175.052 174.600 0.105 0.000 1.031 84 S CA 2.378 60.631 58.200 0.088 0.000 0.985 84 S CB 0.024 63.262 63.200 0.064 0.000 0.917 84 S HN 0.131 8.541 8.310 0.168 0.000 0.441 85 T N -4.016 110.604 114.554 0.109 0.000 2.883 85 T HA 0.300 4.698 4.350 0.080 0.000 0.284 85 T C 0.890 175.622 174.700 0.053 0.000 1.041 85 T CA -1.981 60.169 62.100 0.082 0.000 1.007 85 T CB 2.139 71.050 68.868 0.071 0.000 1.220 85 T HN -0.663 7.651 8.240 0.124 0.000 0.552 86 L N 0.595 121.835 121.223 0.029 0.000 1.994 86 L HA -0.213 4.087 4.340 -0.067 0.000 0.208 86 L C 1.435 178.258 176.870 -0.078 0.000 1.071 86 L CA 2.886 57.709 54.840 -0.030 0.000 0.745 86 L CB -1.092 40.977 42.059 0.017 0.000 0.892 86 L HN 0.192 8.449 8.230 0.044 0.000 0.431 87 A N -3.234 119.603 122.820 0.028 0.000 1.929 87 A HA -0.462 3.954 4.320 0.160 0.000 0.221 87 A C 1.985 179.595 177.584 0.043 0.000 1.211 87 A CA 3.117 55.210 52.037 0.094 0.000 0.657 87 A CB -1.042 18.057 19.000 0.165 0.000 0.827 87 A HN 0.296 8.480 8.150 0.057 0.000 0.462 88 E N -2.698 117.526 120.200 0.041 0.000 2.106 88 E HA -0.277 4.185 4.350 0.186 0.000 0.192 88 E C 2.665 179.105 176.600 -0.267 0.000 0.984 88 E CA 2.320 58.756 56.400 0.060 0.000 0.806 88 E CB -0.275 29.524 29.700 0.166 0.000 0.750 88 E HN -0.391 7.996 8.360 0.053 0.005 0.458 89 L N 0.605 121.526 121.223 -0.503 0.000 2.012 89 L HA -0.319 2.640 4.340 -2.303 0.000 0.210 89 L C 1.967 178.409 176.870 -0.713 0.000 1.073 89 L CA 3.285 57.502 54.840 -1.038 0.000 0.748 89 L CB -0.097 41.613 42.059 -0.581 0.000 0.891 89 L HN 0.045 7.998 8.230 -0.274 0.113 0.431 90 V N -2.216 117.402 119.914 -0.493 0.000 2.488 90 V HA -0.444 3.372 4.120 -0.507 0.000 0.246 90 V C 1.718 177.646 176.094 -0.277 0.000 1.046 90 V CA 2.845 64.834 62.300 -0.517 0.000 1.053 90 V CB -0.973 30.292 31.823 -0.930 0.000 0.679 90 V HN -0.276 7.644 8.190 -0.451 0.000 0.458 91 H N 1.824 120.751 119.070 -0.238 0.000 2.253 91 H HA -0.508 4.029 4.556 -0.031 0.000 0.296 91 H C 1.677 176.967 175.328 -0.064 0.000 1.074 91 H CA 3.669 59.672 56.048 -0.074 0.000 1.263 91 H CB 0.623 30.394 29.762 0.015 0.000 1.363 91 H HN 0.250 8.385 8.280 -0.062 0.107 0.489 92 H N -0.898 118.027 119.070 -0.243 0.000 2.289 92 H HA -0.426 3.952 4.556 -0.297 0.000 0.296 92 H C 2.331 177.529 175.328 -0.217 0.000 1.091 92 H CA 3.518 59.414 56.048 -0.253 0.000 1.274 92 H CB 0.264 29.981 29.762 -0.076 0.000 1.364 92 H HN -0.068 8.105 8.280 0.005 0.110 0.490 93 H N -0.670 118.400 119.070 -0.001 0.000 2.319 93 H HA -0.181 4.595 4.556 0.049 -0.190 0.297 93 H C 2.796 177.992 175.328 -0.220 0.000 1.097 93 H CA 2.649 58.623 56.048 -0.124 0.000 1.285 93 H CB -0.505 29.044 29.762 -0.355 0.000 1.368 93 H HN -0.685 7.409 8.280 -0.309 0.000 0.495 94 S N -1.986 113.639 115.700 -0.126 0.000 2.399 94 S HA -0.430 4.032 4.470 -0.252 -0.143 0.235 94 S C 1.309 175.868 174.600 -0.068 0.000 1.063 94 S CA 3.123 61.243 58.200 -0.132 0.000 1.070 94 S CB -0.106 63.092 63.200 -0.004 0.000 0.904 94 S HN 0.084 8.201 8.310 -0.138 0.110 0.456 95 T N 1.277 115.781 114.554 -0.083 0.000 2.698 95 T HA -0.267 4.089 4.350 0.011 0.000 0.260 95 T C -0.047 174.616 174.700 -0.062 0.000 1.044 95 T CA 4.635 66.693 62.100 -0.070 0.000 1.149 95 T CB 0.650 69.412 68.868 -0.177 0.000 0.864 95 T HN -0.620 7.426 8.240 -0.128 0.118 0.419 96 V N 0.224 120.098 119.914 -0.067 0.000 2.656 96 V HA 0.225 4.315 4.120 -0.050 0.000 0.307 96 V C -1.142 174.962 176.094 0.017 0.000 1.051 96 V CA -3.579 58.705 62.300 -0.026 0.000 0.893 96 V CB 2.362 34.184 31.823 -0.001 0.000 0.999 96 V HN -0.866 7.275 8.190 -0.082 0.000 0.426 97 A N 10.112 132.888 122.820 -0.074 0.000 1.892 97 A HA -0.310 3.965 4.320 -0.259 -0.111 0.218 97 A C -0.070 177.471 177.584 -0.071 0.000 1.188 97 A CA 2.897 54.839 52.037 -0.158 0.000 0.631 97 A CB -0.362 18.518 19.000 -0.201 0.000 0.822 97 A HN 0.548 8.643 8.150 -0.091 0.000 0.447 98 D N -5.983 114.430 120.400 0.021 0.000 2.708 98 D HA -0.356 4.319 4.640 0.058 0.000 0.236 98 D C -0.063 176.245 176.300 0.013 0.000 1.146 98 D CA 1.227 55.279 54.000 0.087 0.000 0.662 98 D CB -0.685 40.277 40.800 0.271 0.000 1.059 98 D HN 0.175 8.545 8.370 0.000 0.000 0.428 99 G N -4.830 103.920 108.800 -0.083 0.000 2.697 99 G HA2 -0.327 3.586 3.960 -0.078 0.000 0.200 99 G HA3 -0.327 3.584 3.960 -0.083 0.000 0.200 99 G C -0.243 174.528 174.900 -0.214 0.000 1.106 99 G CA -0.437 44.595 45.100 -0.113 0.000 0.748 99 G HN -0.332 7.891 8.290 -0.095 0.010 0.503 100 L N 0.232 121.218 121.223 -0.395 0.000 2.453 100 L HA -0.315 3.661 4.340 -0.606 0.000 0.283 100 L C 0.721 177.371 176.870 -0.367 0.000 1.284 100 L CA 0.452 54.957 54.840 -0.557 0.000 0.822 100 L CB 0.171 41.720 42.059 -0.850 0.000 1.081 100 L HN -0.488 7.474 8.230 -0.447 0.000 0.562 101 V N -2.736 116.976 119.914 -0.338 0.000 2.548 101 V HA -0.253 3.556 4.120 -0.518 0.000 0.249 101 V C -0.552 175.278 176.094 -0.440 0.000 1.055 101 V CA 1.876 63.873 62.300 -0.505 0.000 1.065 101 V CB 0.315 31.608 31.823 -0.885 0.000 0.681 101 V HN 0.209 8.265 8.190 -0.223 0.000 0.462 102 T N -8.028 106.322 114.554 -0.340 0.000 2.665 102 T HA 0.110 4.316 4.350 -0.240 0.000 0.303 102 T C -1.868 172.635 174.700 -0.328 0.000 1.334 102 T CA -1.393 60.549 62.100 -0.264 0.000 1.011 102 T CB 1.841 70.640 68.868 -0.115 0.000 1.573 102 T HN -0.933 7.076 8.240 -0.353 0.019 0.492 103 T N -1.466 112.858 114.554 -0.383 0.000 2.762 103 T HA 0.131 4.238 4.350 -0.406 0.000 0.303 103 T C 0.267 174.554 174.700 -0.689 0.000 0.977 103 T CA -1.230 60.555 62.100 -0.525 0.000 0.961 103 T CB 0.410 68.938 68.868 -0.566 0.000 0.944 103 T HN -0.064 7.970 8.240 -0.343 0.000 0.481 104 L N 6.048 126.928 121.223 -0.571 0.000 2.825 104 L HA -0.286 3.740 4.340 -0.523 0.000 0.278 104 L C 0.041 176.769 176.870 -0.235 0.000 1.125 104 L CA 0.901 55.355 54.840 -0.643 0.000 1.023 104 L CB -1.027 40.242 42.059 -1.315 0.000 1.377 104 L HN 0.547 8.450 8.230 -0.545 0.000 0.471 105 H N 3.032 122.065 119.070 -0.062 0.000 2.373 105 H HA 0.123 4.622 4.556 -0.094 0.000 0.290 105 H C 0.371 175.684 175.328 -0.025 0.000 0.989 105 H CA 0.278 56.223 56.048 -0.171 0.000 1.250 105 H CB 2.335 31.783 29.762 -0.524 0.000 1.477 105 H HN -0.194 8.074 8.280 -0.019 0.000 0.551 106 Y N -1.038 119.523 120.300 0.436 0.000 2.700 106 Y HA 0.331 5.035 4.550 0.256 0.000 0.333 106 Y C -1.540 174.501 175.900 0.235 0.000 1.036 106 Y CA -3.546 54.731 58.100 0.295 0.000 1.287 106 Y CB -1.259 37.313 38.460 0.187 0.000 1.132 106 Y HN -0.662 7.736 8.280 0.197 0.000 0.510 107 P HA -0.011 3.330 4.420 -2.110 -0.187 0.214 107 P C -0.655 176.483 177.300 -0.270 0.000 1.162 107 P CA 0.946 63.716 63.100 -0.549 0.000 0.874 107 P CB 0.808 32.525 31.700 0.028 0.000 0.784 108 A N -4.273 118.545 122.820 -0.003 0.000 2.604 108 A HA 0.272 4.565 4.320 -0.045 0.000 0.295 108 A C -3.071 174.551 177.584 0.064 0.000 1.067 108 A CA -2.046 50.006 52.037 0.024 0.000 0.683 108 A CB 1.100 20.191 19.000 0.150 0.000 1.281 108 A HN -0.567 7.643 8.150 0.100 0.000 0.407 109 P HA 0.126 4.544 4.420 -0.003 0.000 0.275 109 P C -0.830 176.483 177.300 0.023 0.000 1.270 109 P CA -0.735 62.373 63.100 0.012 0.000 0.791 109 P CB 0.460 32.153 31.700 -0.012 0.000 1.089 110 K N -5.364 115.039 120.400 0.004 0.000 3.264 110 K HA -0.371 3.947 4.320 -0.002 0.000 0.267 110 K C -0.772 175.832 176.600 0.007 0.000 0.886 110 K CA 0.579 56.867 56.287 0.001 0.000 0.665 110 K CB -2.475 30.020 32.500 -0.007 0.000 1.447 110 K HN 0.356 8.601 8.250 -0.009 0.000 0.464 111 C N -2.101 117.213 119.300 0.024 0.000 2.633 111 C HA -0.143 4.329 4.460 0.020 0.000 0.415 111 C C 0.250 175.246 174.990 0.010 0.000 1.393 111 C CA -0.070 58.965 59.018 0.029 0.000 1.700 111 C CB 0.288 28.069 27.740 0.067 0.000 2.541 111 C HN -0.283 7.960 8.230 0.031 0.006 0.603 112 N N 4.542 123.235 118.700 -0.011 0.000 2.354 112 N HA 0.074 4.808 4.740 -0.010 0.000 0.287 112 N C -0.443 175.049 175.510 -0.031 0.000 1.016 112 N CA -0.256 52.782 53.050 -0.021 0.000 0.871 112 N CB 1.344 39.811 38.487 -0.033 0.000 1.299 112 N HN -0.053 8.314 8.380 -0.022 0.000 0.482 113 K N 4.256 124.643 120.400 -0.021 0.000 2.214 113 K HA -0.006 4.289 4.320 -0.041 0.000 0.201 113 K C 0.163 176.740 176.600 -0.038 0.000 1.049 113 K CA 0.631 56.901 56.287 -0.028 0.000 0.978 113 K CB 0.712 33.206 32.500 -0.009 0.000 0.842 113 K HN 0.304 8.547 8.250 -0.012 0.000 0.474 114 S N 0.288 115.971 115.700 -0.029 0.000 2.433 114 S HA 0.096 4.545 4.470 -0.035 0.000 0.310 114 S C -1.063 173.518 174.600 -0.032 0.000 1.097 114 S CA -0.446 57.736 58.200 -0.030 0.000 1.103 114 S CB 1.361 64.549 63.200 -0.020 0.000 0.992 114 S HN -0.307 8.009 8.310 -0.021 -0.018 0.469 115 G N 3.284 112.061 108.800 -0.037 0.000 3.105 115 G HA2 0.413 4.354 3.960 -0.032 0.000 0.277 115 G HA3 0.413 4.347 3.960 -0.044 0.000 0.277 115 G C -2.468 172.413 174.900 -0.032 0.000 1.375 115 G CA -1.512 43.566 45.100 -0.037 0.000 0.962 115 G HN -0.033 8.233 8.290 -0.041 0.000 0.541 116 P HA 0.138 4.544 4.420 -0.022 0.000 0.275 116 P C -1.174 176.110 177.300 -0.027 0.000 1.270 116 P CA -0.701 62.384 63.100 -0.026 0.000 0.791 116 P CB 0.850 32.535 31.700 -0.024 0.000 1.089 117 S N 0.001 115.688 115.700 -0.022 0.000 2.617 117 S HA 0.160 4.615 4.470 -0.025 0.000 0.283 117 S C -0.635 173.953 174.600 -0.021 0.000 1.189 117 S CA 0.023 58.209 58.200 -0.022 0.000 1.036 117 S CB 0.296 63.485 63.200 -0.017 0.000 1.014 117 S HN 0.035 8.333 8.310 -0.020 0.000 0.522 118 S N 3.103 118.790 115.700 -0.020 0.000 2.579 118 S HA 0.288 4.749 4.470 -0.015 0.000 0.290 118 S C -1.358 173.232 174.600 -0.016 0.000 1.123 118 S CA -0.250 57.940 58.200 -0.018 0.000 0.894 118 S CB 1.968 65.156 63.200 -0.020 0.000 1.095 118 S HN -0.175 8.122 8.310 -0.021 0.000 0.450 119 G N 0.000 108.793 108.800 -0.011 0.000 5.446 119 G HA2 0.000 nan 3.960 nan 0.000 0.244 119 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 119 G CA 0.000 45.095 45.100 -0.009 0.000 0.502 119 G HN 0.000 8.284 8.290 -0.010 0.000 0.925