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 1x5z_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGDIQ VITQTGVPGQ PLNFKAEPES ETSILLSWTP PRSDTIANYE DATA SEQUENCE LVYKDGEHGE EQRITIEPGT SYRLQGLKPN SLYYFRLAAR SPQGLGASTA DATA SEQUENCE EISARTMQSS GPSSG 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N -0.089 115.611 115.700 -0.001 0.000 3.186 2 S HA 0.311 4.781 4.470 -0.001 0.000 0.253 2 S C 0.164 174.763 174.600 -0.001 0.000 1.071 2 S CA 0.103 58.302 58.200 -0.001 0.000 0.796 2 S CB 0.700 63.900 63.200 -0.001 0.000 0.818 2 S HN -0.182 8.127 8.310 -0.001 0.000 0.498 3 S N 3.014 118.713 115.700 -0.002 0.000 2.737 3 S HA -0.059 4.410 4.470 -0.002 0.000 0.315 3 S C -0.404 174.195 174.600 -0.002 0.000 1.236 3 S CA 0.880 59.079 58.200 -0.002 0.000 1.093 3 S CB 0.191 63.390 63.200 -0.002 0.000 0.832 3 S HN -0.265 8.044 8.310 -0.002 0.000 0.507 4 G N 2.897 111.696 108.800 -0.002 0.000 2.473 4 G HA2 0.283 4.241 3.960 -0.002 0.000 0.321 4 G HA3 0.283 4.242 3.960 -0.002 0.000 0.321 4 G C -0.882 174.017 174.900 -0.003 0.000 1.200 4 G CA -0.499 44.600 45.100 -0.002 0.000 0.963 4 G HN -0.144 8.145 8.290 -0.002 0.000 0.483 5 S N 0.612 116.310 115.700 -0.003 0.000 2.891 5 S HA -0.062 4.406 4.470 -0.003 0.000 0.247 5 S C 0.610 175.208 174.600 -0.003 0.000 1.063 5 S CA 0.116 58.314 58.200 -0.003 0.000 0.857 5 S CB 0.909 64.107 63.200 -0.004 0.000 0.800 5 S HN 0.044 8.352 8.310 -0.003 0.000 0.540 6 S N 2.828 118.526 115.700 -0.003 0.000 3.682 6 S HA -0.198 4.270 4.470 -0.003 0.000 0.354 6 S C -1.033 173.565 174.600 -0.003 0.000 1.034 6 S CA -0.023 58.175 58.200 -0.003 0.000 1.084 6 S CB -0.477 62.721 63.200 -0.002 0.000 0.903 6 S HN 0.174 8.482 8.310 -0.003 0.000 0.470 7 G N 0.864 109.661 108.800 -0.004 0.000 2.475 7 G HA2 0.181 4.138 3.960 -0.004 0.000 0.322 7 G HA3 0.181 4.138 3.960 -0.005 0.000 0.322 7 G C -1.523 173.374 174.900 -0.005 0.000 1.044 7 G CA -0.422 44.675 45.100 -0.005 0.000 1.047 7 G HN -0.189 8.091 8.290 -0.004 0.007 0.436 8 D N 3.537 123.934 120.400 -0.005 0.000 2.229 8 D HA -0.017 4.619 4.640 -0.006 0.000 0.249 8 D C 0.159 176.456 176.300 -0.006 0.000 1.027 8 D CA -0.881 53.116 54.000 -0.006 0.000 0.923 8 D CB 1.500 42.298 40.800 -0.005 0.000 1.174 8 D HN -0.234 8.133 8.370 -0.004 0.000 0.443 9 I N -0.077 120.489 120.570 -0.007 0.000 2.598 9 I HA -0.077 4.088 4.170 -0.008 0.000 0.284 9 I C 0.265 176.377 176.117 -0.008 0.000 1.140 9 I CA 0.265 61.560 61.300 -0.008 0.000 1.420 9 I CB 0.914 38.908 38.000 -0.010 0.000 1.387 9 I HN 0.162 8.367 8.210 -0.008 0.000 0.553 10 Q N 8.952 128.748 119.800 -0.008 0.000 2.489 10 Q HA -0.048 4.288 4.340 -0.007 0.000 0.231 10 Q C -0.521 175.474 176.000 -0.008 0.000 1.273 10 Q CA -0.180 55.619 55.803 -0.007 0.000 0.898 10 Q CB -1.277 27.456 28.738 -0.007 0.000 1.545 10 Q HN 0.244 8.509 8.270 -0.008 0.000 0.538 11 V N 3.291 123.200 119.914 -0.009 0.000 2.843 11 V HA -0.319 3.795 4.120 -0.011 0.000 0.305 11 V C 0.415 176.503 176.094 -0.010 0.000 1.120 11 V CA 1.127 63.422 62.300 -0.010 0.000 1.254 11 V CB 0.560 32.377 31.823 -0.009 0.000 0.901 11 V HN -0.242 7.925 8.190 -0.008 0.019 0.503 12 I N 7.174 127.737 120.570 -0.012 0.000 2.297 12 I HA 0.115 4.278 4.170 -0.011 0.000 0.291 12 I C -0.141 175.968 176.117 -0.013 0.000 1.033 12 I CA -0.387 60.905 61.300 -0.012 0.000 1.253 12 I CB -0.172 37.820 38.000 -0.013 0.000 1.396 12 I HN 0.169 8.371 8.210 -0.013 0.000 0.476 13 T N 9.451 123.998 114.554 -0.011 0.000 2.782 13 T HA 0.061 4.403 4.350 -0.013 0.000 0.298 13 T C -0.555 174.138 174.700 -0.012 0.000 0.944 13 T CA 0.418 62.511 62.100 -0.012 0.000 1.001 13 T CB 0.235 69.097 68.868 -0.009 0.000 0.932 13 T HN 0.324 8.557 8.240 -0.010 0.000 0.524 14 Q N 8.594 128.385 119.800 -0.015 0.000 2.644 14 Q HA 0.218 4.549 4.340 -0.014 0.000 0.245 14 Q C -0.889 175.101 176.000 -0.017 0.000 1.064 14 Q CA -1.829 53.965 55.803 -0.016 0.000 0.860 14 Q CB 0.242 28.969 28.738 -0.018 0.000 1.145 14 Q HN 0.111 8.371 8.270 -0.017 0.000 0.515 15 T N 2.246 116.791 114.554 -0.014 0.000 2.800 15 T HA -0.246 4.094 4.350 -0.015 0.000 0.283 15 T C 0.462 175.152 174.700 -0.016 0.000 0.999 15 T CA 1.128 63.219 62.100 -0.014 0.000 1.176 15 T CB 0.200 69.062 68.868 -0.011 0.000 0.973 15 T HN 0.009 8.241 8.240 -0.012 0.000 0.519 16 G N 3.483 112.271 108.800 -0.020 0.000 2.507 16 G HA2 -0.131 3.817 3.960 -0.020 0.000 0.225 16 G HA3 -0.131 3.816 3.960 -0.022 0.000 0.225 16 G C -2.330 172.552 174.900 -0.031 0.000 1.078 16 G CA -0.380 44.706 45.100 -0.022 0.000 0.939 16 G HN 0.173 8.450 8.290 -0.020 0.000 0.538 17 V N -2.515 117.379 119.914 -0.033 0.000 2.876 17 V HA 0.659 4.747 4.120 -0.053 0.000 0.312 17 V C -2.478 173.588 176.094 -0.047 0.000 1.085 17 V CA -3.728 58.545 62.300 -0.046 0.000 0.945 17 V CB 1.104 32.898 31.823 -0.049 0.000 1.017 17 V HN -0.549 7.624 8.190 -0.028 0.000 0.428 18 P HA 0.096 4.491 4.420 -0.042 0.000 0.272 18 P C -0.813 176.454 177.300 -0.054 0.000 1.240 18 P CA -0.444 62.618 63.100 -0.062 0.000 0.791 18 P CB 1.014 32.653 31.700 -0.101 0.000 0.978 19 G N -1.897 106.884 108.800 -0.032 0.000 2.322 19 G HA2 0.210 4.154 3.960 -0.026 0.000 0.309 19 G HA3 0.210 4.167 3.960 -0.004 0.000 0.309 19 G C -1.499 173.391 174.900 -0.017 0.000 1.121 19 G CA -1.187 43.902 45.100 -0.019 0.000 0.886 19 G HN 0.036 8.313 8.290 -0.021 0.000 0.447 20 Q N 4.112 123.895 119.800 -0.028 0.000 2.394 20 Q HA -0.303 3.995 4.340 -0.069 0.000 0.347 20 Q C -1.626 174.380 176.000 0.011 0.000 1.144 20 Q CA -0.443 55.339 55.803 -0.035 0.000 1.050 20 Q CB -0.869 27.849 28.738 -0.034 0.000 1.188 20 Q HN 0.173 8.425 8.270 -0.030 0.000 0.406 21 P HA 0.010 4.576 4.420 0.142 -0.061 0.273 21 P C -1.561 175.809 177.300 0.117 0.000 1.250 21 P CA -0.496 62.666 63.100 0.104 0.000 0.793 21 P CB 1.005 32.776 31.700 0.119 0.000 1.011 22 L N -2.026 119.298 121.223 0.167 0.000 2.299 22 L HA 0.280 4.712 4.340 0.153 0.000 0.268 22 L C 0.087 177.087 176.870 0.216 0.000 1.012 22 L CA -1.218 53.720 54.840 0.163 0.000 0.816 22 L CB 2.395 44.525 42.059 0.118 0.000 1.355 22 L HN -0.004 8.341 8.230 0.191 0.000 0.457 23 N N -2.996 115.811 118.700 0.179 0.000 2.699 23 N HA -0.409 4.411 4.740 0.133 0.000 0.256 23 N C -1.264 174.406 175.510 0.266 0.000 0.993 23 N CA 1.103 54.254 53.050 0.168 0.000 0.759 23 N CB -1.187 37.368 38.487 0.114 0.000 0.906 23 N HN 0.224 8.691 8.380 0.144 0.000 0.541 24 F N 0.537 120.558 119.950 0.119 0.000 2.404 24 F HA 0.535 5.390 4.527 0.204 -0.206 0.358 24 F C -0.589 175.278 175.800 0.112 0.000 1.120 24 F CA -1.885 56.204 58.000 0.149 0.000 1.144 24 F CB 1.039 40.123 39.000 0.141 0.000 1.133 24 F HN -0.316 8.202 8.300 0.358 -0.003 0.495 25 K N 6.211 126.452 120.400 -0.266 0.000 2.502 25 K HA 0.386 4.460 4.320 -0.409 0.000 0.257 25 K C -3.087 173.309 176.600 -0.339 0.000 0.938 25 K CA -1.581 54.511 56.287 -0.325 0.000 0.819 25 K CB 4.537 36.969 32.500 -0.113 0.000 1.333 25 K HN 0.756 8.993 8.250 -0.021 0.000 0.434 26 A N 2.991 125.642 122.820 -0.282 0.000 2.343 26 A HA 0.643 4.995 4.320 -0.172 -0.135 0.316 26 A C -1.371 176.155 177.584 -0.096 0.000 1.104 26 A CA -1.432 50.493 52.037 -0.187 0.000 0.768 26 A CB 2.365 21.263 19.000 -0.170 0.000 1.213 26 A HN 0.326 8.325 8.150 -0.251 0.000 0.456 27 E N 1.636 121.785 120.200 -0.085 0.000 2.272 27 E HA 0.486 4.816 4.350 -0.033 0.000 0.269 27 E C -2.656 173.915 176.600 -0.048 0.000 0.877 27 E CA -3.681 52.688 56.400 -0.052 0.000 0.755 27 E CB 2.454 32.123 29.700 -0.051 0.000 1.192 27 E HN -0.004 8.296 8.360 -0.101 0.000 0.422 28 P HA 0.142 4.556 4.420 -0.010 0.000 0.266 28 P C -0.975 176.310 177.300 -0.025 0.000 1.419 28 P CA -0.053 63.042 63.100 -0.007 0.000 1.112 28 P CB -0.746 30.968 31.700 0.024 0.000 1.438 29 E N 3.579 123.751 120.200 -0.047 0.000 2.338 29 E HA -0.265 4.057 4.350 -0.047 0.000 0.197 29 E C -0.409 176.168 176.600 -0.040 0.000 1.007 29 E CA 1.487 57.856 56.400 -0.051 0.000 0.849 29 E CB 0.180 29.835 29.700 -0.074 0.000 0.774 29 E HN 0.061 8.384 8.360 -0.062 0.000 0.506 30 S N -3.689 111.993 115.700 -0.030 0.000 2.661 30 S HA 0.136 4.597 4.470 -0.015 0.000 0.268 30 S C -0.144 174.457 174.600 0.001 0.000 1.162 30 S CA -0.742 57.447 58.200 -0.018 0.000 0.817 30 S CB 2.197 65.380 63.200 -0.029 0.000 1.141 30 S HN -0.606 7.638 8.310 -0.028 0.049 0.477 31 E N -0.313 119.891 120.200 0.008 0.000 2.208 31 E HA -0.174 4.296 4.350 0.040 -0.096 0.193 31 E C -0.044 176.577 176.600 0.035 0.000 0.988 31 E CA 3.131 59.548 56.400 0.028 0.000 0.828 31 E CB -0.318 29.398 29.700 0.025 0.000 0.763 31 E HN 0.503 8.864 8.360 0.001 0.000 0.478 32 T N -7.412 107.148 114.554 0.009 0.000 3.043 32 T HA 0.158 4.631 4.350 0.012 -0.116 0.272 32 T C -1.164 173.513 174.700 -0.038 0.000 0.990 32 T CA -0.537 61.560 62.100 -0.004 0.000 0.897 32 T CB 0.563 69.427 68.868 -0.006 0.000 1.111 32 T HN -0.208 8.003 8.240 -0.002 0.028 0.529 33 S N 0.482 116.157 115.700 -0.041 0.000 2.548 33 S HA 0.654 5.208 4.470 -0.094 -0.140 0.286 33 S C -2.089 172.464 174.600 -0.078 0.000 1.098 33 S CA -1.064 57.091 58.200 -0.075 0.000 0.930 33 S CB 3.473 66.624 63.200 -0.081 0.000 1.070 33 S HN -0.758 7.413 8.310 -0.024 0.125 0.480 34 I N 0.707 121.204 120.570 -0.123 0.000 2.607 34 I HA 0.240 4.438 4.170 -0.100 -0.089 0.290 34 I C -2.638 173.380 176.117 -0.165 0.000 1.129 34 I CA -0.551 60.663 61.300 -0.143 0.000 1.042 34 I CB 4.381 42.255 38.000 -0.210 0.000 1.242 34 I HN 0.787 8.911 8.210 -0.144 0.000 0.421 35 L N 5.606 126.750 121.223 -0.133 0.000 2.334 35 L HA 0.624 5.030 4.340 -0.120 -0.138 0.275 35 L C -2.152 174.671 176.870 -0.079 0.000 1.036 35 L CA -1.841 52.932 54.840 -0.111 0.000 0.807 35 L CB 3.371 45.368 42.059 -0.104 0.000 1.231 35 L HN 0.301 8.463 8.230 -0.113 0.000 0.438 36 L N 3.262 124.490 121.223 0.008 0.000 2.356 36 L HA 0.518 5.004 4.340 0.027 -0.129 0.277 36 L C -1.008 175.937 176.870 0.125 0.000 0.996 36 L CA -1.039 53.879 54.840 0.131 0.000 0.822 36 L CB 2.101 44.387 42.059 0.379 0.000 1.256 36 L HN 0.012 8.252 8.230 0.016 0.000 0.413 37 S N 3.230 118.996 115.700 0.109 0.000 2.474 37 S HA 0.374 4.744 4.470 -0.167 0.000 0.321 37 S C -1.703 173.054 174.600 0.261 0.000 1.080 37 S CA 0.493 58.706 58.200 0.022 0.000 1.106 37 S CB 1.580 64.760 63.200 -0.033 0.000 0.984 37 S HN 0.531 8.884 8.310 0.071 0.000 0.464 38 W N 4.387 125.757 121.300 0.117 0.000 3.083 38 W HA 0.765 5.843 4.660 0.220 -0.286 0.333 38 W C -2.618 173.917 176.519 0.027 0.000 1.217 38 W CA -2.299 55.126 57.345 0.133 0.000 1.170 38 W CB 2.500 32.003 29.460 0.071 0.000 1.437 38 W HN 0.200 8.114 8.180 -0.443 0.000 0.557 39 T N 3.305 118.063 114.554 0.341 0.000 2.770 39 T HA 0.421 4.814 4.350 0.072 0.000 0.283 39 T C -1.890 173.007 174.700 0.328 0.000 0.988 39 T CA -2.393 59.833 62.100 0.210 0.000 0.957 39 T CB 0.825 69.773 68.868 0.133 0.000 0.930 39 T HN 0.359 8.843 8.240 0.406 0.000 0.443 40 P HA 0.280 4.967 4.420 0.445 0.000 0.271 40 P C -1.627 175.792 177.300 0.198 0.000 1.216 40 P CA -1.754 61.549 63.100 0.338 0.000 0.771 40 P CB -0.193 31.703 31.700 0.326 0.000 0.864 41 P HA 0.086 4.561 4.420 0.091 0.000 0.282 41 P C 0.138 177.486 177.300 0.079 0.000 1.286 41 P CA -0.725 62.435 63.100 0.099 0.000 0.777 41 P CB 0.819 32.561 31.700 0.070 0.000 1.184 42 R N -2.829 117.703 120.500 0.054 0.000 2.091 42 R HA -0.217 4.150 4.340 0.045 0.000 0.238 42 R C -0.137 176.186 176.300 0.039 0.000 1.136 42 R CA 1.612 57.737 56.100 0.042 0.000 0.959 42 R CB -0.518 29.800 30.300 0.030 0.000 0.856 42 R HN 0.046 8.344 8.270 0.048 0.000 0.437 43 S N 2.944 118.663 115.700 0.031 0.000 2.887 43 S HA -0.097 4.382 4.470 0.014 0.000 0.337 43 S C -0.172 174.449 174.600 0.034 0.000 1.209 43 S CA 0.736 58.948 58.200 0.021 0.000 1.186 43 S CB 0.349 63.550 63.200 0.001 0.000 0.925 43 S HN -0.256 8.065 8.310 0.029 0.006 0.522 44 D N 3.116 123.534 120.400 0.031 0.000 2.162 44 D HA -0.181 4.493 4.640 0.056 0.000 0.203 44 D C 0.382 176.703 176.300 0.035 0.000 0.967 44 D CA 1.086 55.110 54.000 0.040 0.000 0.840 44 D CB -0.122 40.697 40.800 0.032 0.000 0.972 44 D HN 0.204 8.588 8.370 0.023 0.000 0.482 45 T N -0.123 114.441 114.554 0.016 0.000 2.775 45 T HA -0.034 4.324 4.350 0.014 0.000 0.281 45 T C -0.738 173.956 174.700 -0.010 0.000 0.908 45 T CA 0.435 62.538 62.100 0.006 0.000 1.123 45 T CB -0.896 67.969 68.868 -0.004 0.000 0.879 45 T HN -0.241 8.007 8.240 0.012 0.000 0.547 46 I N 5.059 125.629 120.570 0.001 0.000 2.499 46 I HA 0.029 4.147 4.170 -0.087 0.000 0.288 46 I C -1.180 174.924 176.117 -0.021 0.000 1.048 46 I CA -0.741 60.537 61.300 -0.037 0.000 1.062 46 I CB 2.661 40.656 38.000 -0.008 0.000 1.238 46 I HN -0.263 7.961 8.210 0.024 0.000 0.426 47 A N 6.954 129.736 122.820 -0.065 0.000 1.861 47 A HA 0.003 4.318 4.320 -0.008 0.000 0.212 47 A C -0.987 176.586 177.584 -0.017 0.000 1.199 47 A CA 1.942 53.958 52.037 -0.036 0.000 0.613 47 A CB 1.343 20.311 19.000 -0.053 0.000 0.846 47 A HN 0.559 8.644 8.150 -0.108 0.000 0.446 48 N N -7.101 111.550 118.700 -0.082 0.000 3.356 48 N HA 0.103 4.956 4.740 0.140 -0.029 0.246 48 N C -2.264 173.133 175.510 -0.189 0.000 1.480 48 N CA -0.252 52.790 53.050 -0.013 0.000 0.877 48 N CB 1.199 39.687 38.487 0.001 0.000 1.431 48 N HN -0.684 7.592 8.380 -0.173 0.000 0.500 49 Y N -3.554 116.646 120.300 -0.166 0.000 2.468 49 Y HA 0.241 4.753 4.550 -0.259 -0.117 0.342 49 Y C -1.091 174.665 175.900 -0.240 0.000 1.021 49 Y CA -0.842 57.089 58.100 -0.282 0.000 1.079 49 Y CB 3.968 42.108 38.460 -0.534 0.000 1.226 49 Y HN -0.298 8.084 8.280 0.170 0.000 0.460 50 E N 1.347 121.490 120.200 -0.095 0.000 2.146 50 E HA 0.253 4.571 4.350 -0.053 0.000 0.282 50 E C -2.002 174.573 176.600 -0.043 0.000 0.989 50 E CA -1.442 54.917 56.400 -0.068 0.000 0.799 50 E CB 2.678 32.336 29.700 -0.070 0.000 1.088 50 E HN 0.181 8.344 8.360 -0.139 0.114 0.397 51 L N 8.416 129.648 121.223 0.015 0.000 2.371 51 L HA 0.596 5.233 4.340 0.113 -0.229 0.262 51 L C -1.249 175.762 176.870 0.234 0.000 1.054 51 L CA -1.302 53.610 54.840 0.120 0.000 0.924 51 L CB 0.894 43.018 42.059 0.108 0.000 1.295 51 L HN 0.046 8.283 8.230 0.011 0.000 0.441 52 V N 9.227 129.254 119.914 0.189 0.000 2.381 52 V HA 0.149 4.583 4.120 0.098 -0.255 0.257 52 V C -0.719 175.529 176.094 0.256 0.000 1.057 52 V CA 0.552 62.944 62.300 0.153 0.000 1.013 52 V CB -0.809 31.057 31.823 0.072 0.000 1.069 52 V HN 0.033 8.310 8.190 0.145 0.000 0.484 53 Y N 5.567 125.972 120.300 0.174 0.000 2.468 53 Y HA 0.619 5.406 4.550 0.148 -0.149 0.342 53 Y C -2.428 173.541 175.900 0.114 0.000 1.021 53 Y CA -3.417 54.793 58.100 0.184 0.000 1.079 53 Y CB 3.726 42.395 38.460 0.349 0.000 1.226 53 Y HN 0.470 8.831 8.280 0.134 0.000 0.460 54 K N -0.641 119.829 120.400 0.118 0.000 2.525 54 K HA 0.357 4.773 4.320 -0.104 -0.158 0.254 54 K C -1.457 175.271 176.600 0.213 0.000 0.934 54 K CA -1.865 54.436 56.287 0.023 0.000 0.802 54 K CB 3.758 36.195 32.500 -0.105 0.000 1.295 54 K HN -0.454 7.930 8.250 0.224 0.000 0.433 55 D N 5.226 125.780 120.400 0.257 0.000 2.383 55 D HA -0.343 4.487 4.640 0.317 0.000 0.275 55 D C 0.778 177.084 176.300 0.011 0.000 1.344 55 D CA 1.787 55.918 54.000 0.218 0.000 0.984 55 D CB -1.334 39.603 40.800 0.228 0.000 1.104 55 D HN 0.244 8.729 8.370 0.191 0.000 0.524 56 G N 6.644 115.420 108.800 -0.039 0.000 2.611 56 G HA2 -0.445 3.627 3.960 0.187 0.000 0.301 56 G HA3 -0.445 3.502 3.960 -0.021 0.000 0.301 56 G C -0.257 174.597 174.900 -0.077 0.000 1.233 56 G CA 0.674 45.803 45.100 0.048 0.000 0.993 56 G HN -0.324 7.895 8.290 -0.120 0.000 0.553 57 E N 3.526 123.683 120.200 -0.073 0.000 2.166 57 E HA -0.191 3.835 4.350 -0.541 0.000 0.192 57 E C 0.388 176.962 176.600 -0.044 0.000 0.967 57 E CA 1.121 57.413 56.400 -0.180 0.000 0.840 57 E CB 0.285 29.979 29.700 -0.011 0.000 0.795 57 E HN 0.289 8.652 8.360 0.004 0.000 0.470 58 H N -1.317 117.677 119.070 -0.126 0.000 2.660 58 H HA 0.134 4.630 4.556 -0.100 0.000 0.310 58 H C -0.373 174.909 175.328 -0.077 0.000 1.080 58 H CA -1.125 54.868 56.048 -0.092 0.000 1.145 58 H CB -0.410 29.317 29.762 -0.058 0.000 1.432 58 H HN 0.016 8.383 8.280 0.143 0.000 0.542 59 G N -0.358 108.430 108.800 -0.019 0.000 2.535 59 G HA2 0.033 4.009 3.960 0.027 0.000 0.303 59 G HA3 0.033 3.990 3.960 0.003 0.004 0.303 59 G C -1.696 173.161 174.900 -0.071 0.000 1.237 59 G CA -0.918 44.173 45.100 -0.015 0.000 0.986 59 G HN -0.478 7.655 8.290 -0.075 0.112 0.494 60 E N -0.360 119.795 120.200 -0.075 0.000 2.191 60 E HA 0.076 4.360 4.350 -0.110 0.000 0.278 60 E C -0.802 175.680 176.600 -0.196 0.000 0.972 60 E CA -0.776 55.553 56.400 -0.120 0.000 0.804 60 E CB 1.953 31.595 29.700 -0.097 0.000 1.110 60 E HN 0.224 8.560 8.360 -0.040 0.000 0.394 61 E N 4.972 125.073 120.200 -0.166 0.000 1.791 61 E HA -0.150 4.210 4.350 -0.190 -0.123 0.263 61 E C -0.888 175.592 176.600 -0.200 0.000 1.213 61 E CA 0.434 56.732 56.400 -0.171 0.000 0.991 61 E CB -0.771 28.866 29.700 -0.106 0.000 1.068 61 E HN 0.356 8.636 8.360 -0.133 0.000 0.417 62 Q N 4.032 123.610 119.800 -0.370 0.000 2.222 62 Q HA 0.248 4.486 4.340 -0.171 0.000 0.252 62 Q C -1.017 174.903 176.000 -0.133 0.000 0.926 62 Q CA -1.366 54.253 55.803 -0.307 0.000 0.899 62 Q CB 2.177 30.627 28.738 -0.479 0.000 1.250 62 Q HN 0.209 8.132 8.270 -0.579 0.000 0.441 63 R N 0.317 120.810 120.500 -0.013 0.000 2.589 63 R HA 0.335 4.901 4.340 0.089 -0.173 0.293 63 R C -0.582 175.772 176.300 0.092 0.000 0.963 63 R CA -1.015 55.116 56.100 0.052 0.000 0.905 63 R CB 1.811 32.116 30.300 0.009 0.000 1.144 63 R HN 0.165 8.420 8.270 -0.026 0.000 0.459 64 I N 1.352 121.979 120.570 0.095 0.000 2.530 64 I HA 0.148 4.359 4.170 0.068 0.000 0.297 64 I C -0.680 175.414 176.117 -0.039 0.000 1.011 64 I CA -1.311 60.017 61.300 0.048 0.000 1.107 64 I CB 3.238 41.264 38.000 0.044 0.000 1.285 64 I HN 0.175 8.441 8.210 0.094 0.000 0.436 65 T N 7.439 121.969 114.554 -0.041 0.000 2.987 65 T HA 0.061 4.384 4.350 -0.046 0.000 0.288 65 T C -0.761 173.873 174.700 -0.110 0.000 0.981 65 T CA 0.276 62.345 62.100 -0.051 0.000 1.031 65 T CB -1.220 67.641 68.868 -0.011 0.000 0.976 65 T HN 0.121 8.355 8.240 -0.010 0.000 0.612 66 I N 4.390 124.863 120.570 -0.161 0.000 2.577 66 I HA 0.150 4.073 4.170 -0.411 0.000 0.300 66 I C -0.200 175.933 176.117 0.027 0.000 0.990 66 I CA -1.046 60.115 61.300 -0.232 0.000 1.283 66 I CB 1.249 39.059 38.000 -0.316 0.000 1.411 66 I HN -0.519 7.619 8.210 -0.120 0.000 0.515 67 E N 3.236 123.510 120.200 0.122 0.000 2.354 67 E HA 0.139 4.575 4.350 0.142 0.000 0.269 67 E C -1.134 175.647 176.600 0.302 0.000 1.036 67 E CA -2.535 53.978 56.400 0.188 0.000 0.876 67 E CB -0.322 29.489 29.700 0.186 0.000 1.009 67 E HN 0.258 8.697 8.360 0.131 0.000 0.416 68 P HA -0.039 4.801 4.420 0.700 0.000 0.259 68 P C -1.264 176.247 177.300 0.352 0.000 1.635 68 P CA -0.319 63.025 63.100 0.407 0.000 1.199 68 P CB -1.227 30.608 31.700 0.225 0.000 1.850 69 G N 2.376 111.407 108.800 0.385 0.000 3.366 69 G HA2 0.309 4.361 3.960 0.154 0.000 0.179 69 G HA3 0.309 4.320 3.960 0.086 0.000 0.179 69 G C -0.742 174.195 174.900 0.062 0.000 1.143 69 G CA 0.724 45.931 45.100 0.178 0.000 0.810 69 G HN -0.333 8.242 8.290 0.514 0.023 0.697 70 T N -5.503 108.819 114.554 -0.387 0.000 2.989 70 T HA 0.128 3.933 4.350 -0.907 0.000 0.250 70 T C -1.362 172.102 174.700 -2.060 0.000 0.981 70 T CA 0.876 62.402 62.100 -0.956 0.000 0.980 70 T CB 1.711 70.287 68.868 -0.487 0.000 1.133 70 T HN -0.096 7.945 8.240 -0.332 0.000 0.489 71 S N 1.207 116.100 115.700 -1.346 0.000 2.618 71 S HA 0.602 4.145 4.470 -1.713 -0.101 0.277 71 S C -2.014 172.341 174.600 -0.408 0.000 1.138 71 S CA -1.112 56.426 58.200 -1.103 0.000 0.844 71 S CB 2.916 65.799 63.200 -0.528 0.000 1.127 71 S HN -0.745 7.107 8.310 -0.763 0.000 0.474 72 Y N 0.301 120.489 120.300 -0.187 0.000 2.544 72 Y HA 0.245 4.782 4.550 -0.020 0.000 0.342 72 Y C -2.403 173.493 175.900 -0.007 0.000 1.062 72 Y CA -0.082 58.032 58.100 0.024 0.000 1.023 72 Y CB 3.722 42.327 38.460 0.242 0.000 1.308 72 Y HN -0.422 7.859 8.280 0.003 0.000 0.457 73 R N 7.036 126.954 120.500 -0.969 0.000 2.246 73 R HA 0.171 4.278 4.340 -0.387 0.000 0.332 73 R C -1.975 173.787 176.300 -0.897 0.000 0.974 73 R CA -0.857 54.825 56.100 -0.695 0.000 0.837 73 R CB 1.092 31.126 30.300 -0.444 0.000 1.145 73 R HN 0.411 7.899 8.270 -1.304 0.000 0.467 74 L N 7.366 128.369 121.223 -0.367 0.000 2.289 74 L HA 0.350 4.686 4.340 -0.006 0.000 0.285 74 L C -1.776 175.010 176.870 -0.139 0.000 1.049 74 L CA -1.122 53.656 54.840 -0.104 0.000 0.804 74 L CB 3.024 45.090 42.059 0.011 0.000 1.195 74 L HN 0.319 8.402 8.230 -0.245 0.000 0.428 75 Q N 4.322 124.064 119.800 -0.097 0.000 2.458 75 Q HA 0.600 5.010 4.340 -0.099 -0.129 0.282 75 Q C 0.001 175.954 176.000 -0.078 0.000 1.106 75 Q CA -1.535 54.214 55.803 -0.090 0.000 0.814 75 Q CB 3.893 32.585 28.738 -0.076 0.000 1.425 75 Q HN 0.312 8.554 8.270 -0.048 0.000 0.437 76 G N 0.163 108.921 108.800 -0.069 0.000 2.638 76 G HA2 -0.293 3.646 3.960 -0.034 0.000 0.269 76 G HA3 -0.293 3.639 3.960 -0.046 0.000 0.269 76 G C -1.496 173.342 174.900 -0.103 0.000 1.141 76 G CA 0.083 45.148 45.100 -0.059 0.000 1.081 76 G HN -0.077 8.177 8.290 -0.061 0.000 0.527 77 L N -2.185 118.980 121.223 -0.097 0.000 2.277 77 L HA 0.356 4.551 4.340 -0.242 0.000 0.254 77 L C -0.406 176.470 176.870 0.009 0.000 1.044 77 L CA -1.988 52.762 54.840 -0.149 0.000 0.842 77 L CB 3.612 45.543 42.059 -0.213 0.000 1.422 77 L HN -0.563 7.631 8.230 -0.060 0.000 0.422 78 K N 0.105 120.591 120.400 0.144 0.000 2.130 78 K HA 0.414 4.812 4.320 0.131 0.000 0.268 78 K C -1.891 174.839 176.600 0.218 0.000 0.983 78 K CA -2.993 53.424 56.287 0.215 0.000 0.893 78 K CB 0.071 32.748 32.500 0.295 0.000 1.066 78 K HN 0.162 8.504 8.250 0.154 0.000 0.450 79 P HA 0.107 4.735 4.420 0.098 -0.150 0.272 79 P C -0.047 177.308 177.300 0.093 0.000 1.230 79 P CA -0.365 62.794 63.100 0.098 0.000 0.788 79 P CB 0.788 32.525 31.700 0.062 0.000 0.949 80 N N -2.819 115.924 118.700 0.072 0.000 2.698 80 N HA -0.514 4.373 4.740 0.043 -0.122 0.258 80 N C -1.508 174.023 175.510 0.035 0.000 0.978 80 N CA 1.510 54.588 53.050 0.046 0.000 0.777 80 N CB -1.877 36.627 38.487 0.028 0.000 0.907 80 N HN 0.091 8.512 8.380 0.069 0.000 0.543 81 S N -1.621 114.113 115.700 0.057 0.000 2.541 81 S HA 0.203 4.621 4.470 -0.087 0.000 0.280 81 S C -1.623 172.896 174.600 -0.135 0.000 1.112 81 S CA -0.705 57.463 58.200 -0.053 0.000 0.925 81 S CB 3.661 66.849 63.200 -0.019 0.000 1.067 81 S HN 0.235 8.616 8.310 0.114 -0.002 0.479 82 L N 4.756 125.810 121.223 -0.281 0.000 2.326 82 L HA 0.142 4.424 4.340 -0.095 0.000 0.278 82 L C -1.354 175.232 176.870 -0.473 0.000 1.092 82 L CA 0.071 54.769 54.840 -0.236 0.000 0.810 82 L CB 1.522 43.496 42.059 -0.141 0.000 1.153 82 L HN 0.414 8.482 8.230 -0.269 0.000 0.439 83 Y N 3.233 123.489 120.300 -0.074 0.000 2.332 83 Y HA 0.244 4.789 4.550 -0.008 0.000 0.325 83 Y C -0.990 174.397 175.900 -0.855 0.000 1.054 83 Y CA -1.375 56.588 58.100 -0.229 0.000 1.119 83 Y CB 2.623 41.039 38.460 -0.073 0.000 1.168 83 Y HN -0.280 7.977 8.280 -0.038 0.000 0.439 84 Y N 1.019 121.002 120.300 -0.529 0.000 2.357 84 Y HA 0.127 4.420 4.550 -0.428 0.000 0.340 84 Y C 0.114 175.543 175.900 -0.786 0.000 1.260 84 Y CA 0.475 58.267 58.100 -0.513 0.000 1.425 84 Y CB 1.111 39.475 38.460 -0.160 0.000 1.326 84 Y HN -0.183 8.294 8.280 0.327 0.000 0.580 85 F N -2.750 117.393 119.950 0.322 0.000 2.608 85 F HA 0.321 5.170 4.527 0.342 -0.117 0.309 85 F C -1.699 174.290 175.800 0.315 0.000 1.103 85 F CA -1.151 57.032 58.000 0.306 0.000 0.954 85 F CB 4.034 43.184 39.000 0.249 0.000 1.267 85 F HN 0.478 8.841 8.300 0.105 0.000 0.444 86 R N 1.042 121.828 120.500 0.477 0.000 2.510 86 R HA 0.289 4.897 4.340 0.447 0.000 0.287 86 R C -2.541 173.849 176.300 0.151 0.000 1.084 86 R CA -0.634 55.665 56.100 0.332 0.000 0.934 86 R CB 3.700 34.125 30.300 0.208 0.000 1.201 86 R HN 0.412 8.968 8.270 0.477 0.000 0.431 87 L N 3.684 124.853 121.223 -0.090 0.000 2.343 87 L HA 0.903 5.333 4.340 -0.238 -0.234 0.275 87 L C -2.032 174.657 176.870 -0.302 0.000 1.056 87 L CA -2.012 52.587 54.840 -0.401 0.000 0.804 87 L CB 4.086 45.469 42.059 -1.127 0.000 1.203 87 L HN -0.148 8.042 8.230 -0.065 0.000 0.440 88 A N 2.528 125.211 122.820 -0.229 0.000 2.541 88 A HA 0.468 4.818 4.320 -0.195 -0.146 0.285 88 A C -1.790 175.636 177.584 -0.264 0.000 1.058 88 A CA -0.396 51.525 52.037 -0.193 0.000 0.886 88 A CB 1.971 20.893 19.000 -0.130 0.000 1.411 88 A HN -0.217 7.806 8.150 -0.211 0.000 0.403 89 A N 5.294 127.893 122.820 -0.368 0.000 2.584 89 A HA -0.220 3.262 4.320 -1.397 0.000 0.239 89 A C -1.508 175.809 177.584 -0.445 0.000 1.043 89 A CA 0.840 52.455 52.037 -0.703 0.000 0.756 89 A CB 0.644 19.318 19.000 -0.543 0.000 0.963 89 A HN 0.699 8.691 8.150 -0.263 0.000 0.511 90 R N 3.886 124.104 120.500 -0.469 0.000 2.360 90 R HA 0.335 4.550 4.340 -0.209 0.000 0.318 90 R C -1.370 174.800 176.300 -0.215 0.000 0.950 90 R CA -1.371 54.571 56.100 -0.263 0.000 0.837 90 R CB 2.681 32.861 30.300 -0.199 0.000 1.165 90 R HN 0.542 8.404 8.270 -0.681 0.000 0.458 91 S N 6.458 122.065 115.700 -0.155 0.000 2.608 91 S HA 0.538 4.937 4.470 -0.117 0.000 0.291 91 S C -0.490 174.063 174.600 -0.079 0.000 1.146 91 S CA -3.348 54.785 58.200 -0.113 0.000 1.043 91 S CB 1.107 64.249 63.200 -0.096 0.000 1.037 91 S HN -0.154 8.070 8.310 -0.144 0.000 0.520 92 P HA 0.084 4.478 4.420 -0.043 0.000 0.239 92 P C -0.544 176.733 177.300 -0.038 0.000 1.184 92 P CA 1.703 64.777 63.100 -0.043 0.000 0.760 92 P CB -0.013 31.668 31.700 -0.033 0.000 0.884 93 Q N -2.553 117.222 119.800 -0.042 0.000 2.402 93 Q HA 0.158 4.480 4.340 -0.030 0.000 0.231 93 Q C -0.181 175.796 176.000 -0.039 0.000 0.888 93 Q CA -0.197 55.584 55.803 -0.035 0.000 0.938 93 Q CB 2.120 30.839 28.738 -0.032 0.000 1.086 93 Q HN -0.431 7.713 8.270 -0.050 0.096 0.543 94 G N -2.378 106.393 108.800 -0.049 0.000 2.404 94 G HA2 -0.070 3.862 3.960 -0.047 0.000 0.298 94 G HA3 -0.070 3.864 3.960 -0.044 0.000 0.298 94 G C -2.843 172.017 174.900 -0.066 0.000 1.577 94 G CA -0.054 45.016 45.100 -0.051 0.000 0.847 94 G HN -0.466 7.685 8.290 -0.057 0.104 0.598 95 L N 0.081 121.264 121.223 -0.067 0.000 2.483 95 L HA -0.121 4.157 4.340 -0.103 0.000 0.275 95 L C -0.152 176.669 176.870 -0.082 0.000 1.220 95 L CA 0.795 55.586 54.840 -0.082 0.000 0.833 95 L CB 1.116 43.133 42.059 -0.071 0.000 1.102 95 L HN 0.258 8.454 8.230 -0.056 0.000 0.490 96 G N 2.928 111.667 108.800 -0.103 0.000 3.022 96 G HA2 0.368 4.284 3.960 -0.073 0.000 0.157 96 G HA3 0.368 4.343 3.960 -0.111 -0.081 0.157 96 G C -2.014 172.841 174.900 -0.076 0.000 1.468 96 G CA -0.733 44.312 45.100 -0.091 0.000 1.058 96 G HN -0.208 8.005 8.290 -0.129 0.000 0.581 97 A N 0.009 122.785 122.820 -0.074 0.000 2.320 97 A HA 0.443 4.736 4.320 -0.045 0.000 0.334 97 A C -1.277 176.266 177.584 -0.068 0.000 1.147 97 A CA -1.263 50.742 52.037 -0.055 0.000 0.820 97 A CB 1.777 20.756 19.000 -0.035 0.000 1.218 97 A HN 0.007 8.107 8.150 -0.082 0.000 0.482 98 S N -0.568 115.104 115.700 -0.046 0.000 2.489 98 S HA 0.681 5.270 4.470 -0.089 -0.172 0.291 98 S C 0.631 175.220 174.600 -0.019 0.000 1.151 98 S CA -1.785 56.387 58.200 -0.047 0.000 1.082 98 S CB 2.032 65.222 63.200 -0.017 0.000 1.019 98 S HN 0.046 8.338 8.310 -0.029 0.000 0.492 99 T N 2.688 117.214 114.554 -0.047 0.000 2.698 99 T HA -0.022 4.356 4.350 0.046 0.000 0.295 99 T C -0.041 174.751 174.700 0.153 0.000 1.007 99 T CA -1.010 61.115 62.100 0.041 0.000 0.980 99 T CB 0.905 69.761 68.868 -0.020 0.000 1.036 99 T HN 0.362 8.523 8.240 -0.131 0.000 0.526 100 A N 0.356 123.305 122.820 0.215 0.000 2.511 100 A HA -0.000 4.403 4.320 0.138 0.000 0.242 100 A C -0.517 177.207 177.584 0.233 0.000 1.069 100 A CA 0.420 52.570 52.037 0.187 0.000 0.763 100 A CB 0.233 19.327 19.000 0.156 0.000 1.001 100 A HN 0.193 8.485 8.150 0.236 0.000 0.498 101 E N 1.801 122.110 120.200 0.182 0.000 2.161 101 E HA -0.146 4.479 4.350 0.252 -0.124 0.263 101 E C -0.428 176.259 176.600 0.144 0.000 1.185 101 E CA 0.308 56.829 56.400 0.202 0.000 0.938 101 E CB -0.416 29.405 29.700 0.201 0.000 1.023 101 E HN 0.053 8.501 8.360 0.146 0.000 0.433 102 I N 2.097 122.758 120.570 0.152 0.000 2.562 102 I HA 0.496 4.658 4.170 -0.013 0.000 0.301 102 I C -1.679 174.447 176.117 0.014 0.000 1.003 102 I CA -1.443 59.879 61.300 0.037 0.000 1.127 102 I CB 2.929 40.902 38.000 -0.045 0.000 1.304 102 I HN -0.284 8.081 8.210 0.257 0.000 0.446 103 S N 3.409 119.046 115.700 -0.105 0.000 2.548 103 S HA 0.448 4.958 4.470 -0.122 -0.113 0.286 103 S C -1.416 173.194 174.600 0.017 0.000 1.098 103 S CA -0.931 57.162 58.200 -0.179 0.000 0.930 103 S CB 2.992 65.815 63.200 -0.628 0.000 1.070 103 S HN 0.050 8.293 8.310 -0.112 0.000 0.480 104 A N 2.731 125.682 122.820 0.219 0.000 2.386 104 A HA 0.387 4.759 4.320 0.087 0.000 0.311 104 A C -2.261 175.432 177.584 0.182 0.000 1.068 104 A CA -1.076 51.084 52.037 0.205 0.000 0.743 104 A CB 3.296 22.446 19.000 0.249 0.000 1.258 104 A HN 0.007 8.362 8.150 0.342 0.000 0.429 105 R N 4.009 124.566 120.500 0.095 0.000 2.265 105 R HA 0.270 4.668 4.340 0.096 0.000 0.319 105 R C 0.009 176.367 176.300 0.096 0.000 1.006 105 R CA -1.000 55.149 56.100 0.081 0.000 0.880 105 R CB 1.139 31.456 30.300 0.028 0.000 1.077 105 R HN 0.287 8.594 8.270 0.062 0.000 0.454 106 T N 4.487 119.119 114.554 0.131 0.000 2.856 106 T HA -0.061 4.347 4.350 0.098 0.000 0.306 106 T C 0.340 175.079 174.700 0.064 0.000 1.062 106 T CA 0.279 62.445 62.100 0.110 0.000 1.083 106 T CB 1.054 70.011 68.868 0.148 0.000 0.984 106 T HN -0.333 8.004 8.240 0.162 0.000 0.542 107 M N -0.268 119.359 119.600 0.045 0.000 2.250 107 M HA -0.266 4.227 4.480 0.023 0.000 0.325 107 M C 0.050 176.367 176.300 0.029 0.000 1.084 107 M CA 1.279 56.596 55.300 0.028 0.000 1.161 107 M CB 0.094 32.703 32.600 0.016 0.000 1.481 107 M HN -0.051 8.265 8.290 0.043 0.000 0.449 108 Q N 1.629 121.441 119.800 0.020 0.000 2.402 108 Q HA -0.029 4.325 4.340 0.023 0.000 0.238 108 Q C -0.730 175.279 176.000 0.016 0.000 1.126 108 Q CA -0.022 55.792 55.803 0.019 0.000 0.904 108 Q CB -0.850 27.896 28.738 0.012 0.000 1.357 108 Q HN 0.273 8.552 8.270 0.016 0.000 0.491 109 S N 6.272 121.985 115.700 0.021 0.000 2.549 109 S HA 0.005 4.483 4.470 0.014 0.000 0.283 109 S C 0.667 175.276 174.600 0.014 0.000 1.320 109 S CA 0.506 58.716 58.200 0.017 0.000 1.058 109 S CB 0.794 64.007 63.200 0.022 0.000 0.882 109 S HN -0.274 8.052 8.310 0.027 0.000 0.498 110 S N 3.496 119.202 115.700 0.010 0.000 2.596 110 S HA -0.025 4.450 4.470 0.008 0.000 0.260 110 S C 0.786 175.391 174.600 0.009 0.000 1.336 110 S CA -0.130 58.075 58.200 0.008 0.000 0.993 110 S CB 0.665 63.868 63.200 0.006 0.000 0.923 110 S HN -0.073 8.242 8.310 0.009 0.000 0.567 111 G N -0.381 108.424 108.800 0.008 0.000 2.420 111 G HA2 0.125 4.091 3.960 0.009 0.000 0.284 111 G HA3 0.125 4.089 3.960 0.007 0.000 0.284 111 G C -1.897 173.007 174.900 0.007 0.000 1.177 111 G CA -1.618 43.487 45.100 0.008 0.000 0.841 111 G HN 0.234 8.527 8.290 0.006 0.000 0.527 112 P HA -0.042 4.382 4.420 0.007 0.000 0.264 112 P C -0.984 176.319 177.300 0.006 0.000 1.537 112 P CA -0.714 62.390 63.100 0.007 0.000 1.189 112 P CB -0.507 31.198 31.700 0.008 0.000 1.687 113 S N 2.759 118.462 115.700 0.005 0.000 2.596 113 S HA -0.114 4.358 4.470 0.004 0.000 0.298 113 S C 1.278 175.880 174.600 0.004 0.000 1.255 113 S CA 0.675 58.877 58.200 0.004 0.000 1.083 113 S CB 0.890 64.091 63.200 0.003 0.000 0.837 113 S HN -0.180 8.133 8.310 0.005 0.000 0.499 114 S N 7.346 123.048 115.700 0.004 0.000 2.349 114 S HA -0.119 4.353 4.470 0.004 0.000 0.216 114 S C 0.747 175.349 174.600 0.003 0.000 1.033 114 S CA 1.495 59.697 58.200 0.003 0.000 1.021 114 S CB 0.207 63.409 63.200 0.003 0.000 0.968 114 S HN 0.293 8.605 8.310 0.004 0.000 0.426 115 G N 0.000 108.801 108.800 0.002 0.000 5.446 115 G HA2 0.000 nan 3.960 nan 0.000 0.244 115 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 115 G CA 0.000 45.101 45.100 0.002 0.000 0.502 115 G HN 0.000 8.291 8.290 0.002 0.000 0.925