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 2coy_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAQ SKRHVYSRTP SGSRMSAEAS ARPLRVGSRV EVIGKGHRGT DATA SEQUENCE VAYVGATLFA TGKWVGVILD EAKGKNDGTV QGRKYFTCDE GHGIFVRQSQ DATA SEQUENCE IQVFEDSGPS SG 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 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.898 174.900 -0.003 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N 0.900 116.599 115.700 -0.002 0.000 3.547 2 S HA -0.181 4.289 4.470 0.000 0.000 0.832 2 S C -0.721 173.878 174.600 -0.000 0.000 1.254 2 S CA 0.597 58.797 58.200 -0.000 0.000 0.991 2 S CB 0.749 63.949 63.200 0.001 0.000 0.544 2 S HN -0.104 8.205 8.310 -0.001 0.000 0.369 3 S N 0.511 116.211 115.700 0.001 0.000 3.551 3 S HA -0.253 4.218 4.470 0.002 0.000 0.547 3 S C -0.832 173.768 174.600 0.000 0.000 0.699 3 S CA 0.711 58.911 58.200 0.001 0.000 1.399 3 S CB -0.155 63.046 63.200 0.002 0.000 0.922 3 S HN 0.193 8.503 8.310 0.001 0.000 0.818 4 G N 2.486 111.286 108.800 0.000 0.000 2.667 4 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.294 4 G HA3 -0.014 3.946 3.960 -0.001 0.000 0.294 4 G C -1.665 173.235 174.900 0.000 0.000 1.467 4 G CA -0.322 44.778 45.100 -0.000 0.000 0.852 4 G HN -0.291 7.999 8.290 0.001 0.000 0.521 5 S N 1.680 117.380 115.700 0.000 0.000 3.547 5 S HA -0.235 4.235 4.470 0.001 0.000 0.832 5 S C -0.634 173.966 174.600 0.001 0.000 1.254 5 S CA 0.509 58.710 58.200 0.001 0.000 0.991 5 S CB 0.667 63.867 63.200 0.000 0.000 0.544 5 S HN 0.207 8.517 8.310 -0.000 0.000 0.369 6 S N 2.833 118.534 115.700 0.001 0.000 3.325 6 S HA 0.160 4.631 4.470 0.002 0.000 0.254 6 S C 0.003 174.604 174.600 0.001 0.000 1.084 6 S CA 0.580 58.781 58.200 0.002 0.000 0.786 6 S CB 1.819 65.020 63.200 0.002 0.000 0.849 6 S HN 0.245 8.555 8.310 0.001 0.000 0.483 7 G N 1.756 110.557 108.800 0.001 0.000 3.715 7 G HA2 -0.023 3.938 3.960 0.001 0.000 0.228 7 G HA3 -0.023 3.938 3.960 0.001 0.000 0.228 7 G C -1.394 173.507 174.900 0.001 0.000 1.825 7 G CA 0.179 45.279 45.100 0.001 0.000 1.134 7 G HN -0.178 8.113 8.290 0.001 0.000 0.556 8 M N -0.876 118.725 119.600 0.001 0.000 2.895 8 M HA 0.059 4.539 4.480 0.001 0.000 0.271 8 M C -1.047 175.253 176.300 0.001 0.000 1.174 8 M CA 0.405 55.706 55.300 0.001 0.000 0.816 8 M CB 2.285 34.886 32.600 0.001 0.000 1.647 8 M HN -0.224 8.066 8.290 0.001 0.000 0.506 9 A N -0.014 122.807 122.820 0.001 0.000 6.647 9 A HA -0.201 4.119 4.320 0.000 0.000 0.236 9 A C -1.635 175.949 177.584 -0.000 0.000 2.220 9 A CA 0.228 52.266 52.037 0.000 0.000 0.695 9 A CB -0.012 18.988 19.000 0.001 0.000 0.942 9 A HN 0.128 8.279 8.150 0.001 0.000 0.371 10 Q N 0.206 120.006 119.800 -0.000 0.000 2.526 10 Q HA 0.171 4.511 4.340 -0.001 0.000 0.238 10 Q C -0.903 175.097 176.000 -0.001 0.000 0.866 10 Q CA 0.041 55.843 55.803 -0.001 0.000 0.801 10 Q CB 1.829 30.567 28.738 -0.001 0.000 1.380 10 Q HN 0.284 8.554 8.270 0.000 0.000 0.446 11 S N 4.325 120.024 115.700 -0.001 0.000 2.641 11 S HA 0.049 4.519 4.470 -0.001 0.000 0.261 11 S C -0.610 173.990 174.600 -0.001 0.000 1.257 11 S CA -0.059 58.140 58.200 -0.001 0.000 0.983 11 S CB 0.852 64.051 63.200 -0.002 0.000 0.990 11 S HN 0.077 8.387 8.310 -0.001 0.000 0.572 12 K N 1.648 122.048 120.400 -0.001 0.000 2.264 12 K HA 0.031 4.350 4.320 -0.001 0.000 0.277 12 K C -0.971 175.631 176.600 0.003 0.000 1.067 12 K CA -0.412 55.874 56.287 -0.001 0.000 0.900 12 K CB -0.442 32.057 32.500 -0.002 0.000 1.124 12 K HN 0.327 8.576 8.250 -0.002 0.000 0.469 13 R N 2.451 122.958 120.500 0.011 0.000 2.254 13 R HA 0.092 4.445 4.340 0.021 0.000 0.318 13 R C -0.501 175.850 176.300 0.085 0.000 1.031 13 R CA -0.422 55.697 56.100 0.031 0.000 0.905 13 R CB 0.525 30.841 30.300 0.028 0.000 1.050 13 R HN 0.372 8.646 8.270 0.007 0.000 0.456 14 H N 2.519 121.557 119.070 -0.054 0.000 3.418 14 H HA -0.294 4.225 4.556 -0.062 0.000 0.315 14 H C -1.940 173.317 175.328 -0.118 0.000 0.904 14 H CA 0.318 56.320 56.048 -0.076 0.000 0.965 14 H CB -0.232 29.481 29.762 -0.081 0.000 1.519 14 H HN 0.310 8.612 8.280 0.035 0.000 0.341 15 V N 3.139 122.990 119.914 -0.105 0.000 3.001 15 V HA 0.075 4.121 4.120 -0.124 0.000 0.314 15 V C -0.638 175.398 176.094 -0.096 0.000 1.099 15 V CA -1.045 61.199 62.300 -0.094 0.000 0.989 15 V CB 2.494 34.296 31.823 -0.034 0.000 1.040 15 V HN -0.332 7.750 8.190 -0.180 0.000 0.434 16 Y N 0.786 121.093 120.300 0.011 0.000 2.060 16 Y HA -0.254 4.297 4.550 0.002 0.000 0.276 16 Y C 1.408 177.293 175.900 -0.025 0.000 1.127 16 Y CA 1.317 59.417 58.100 -0.001 0.000 1.104 16 Y CB 0.423 38.890 38.460 0.012 0.000 0.983 16 Y HN -0.043 8.198 8.280 -0.065 0.000 0.483 17 S N 1.060 116.860 115.700 0.167 0.000 2.405 17 S HA 0.039 4.546 4.470 0.061 0.000 0.291 17 S C -0.681 173.935 174.600 0.027 0.000 1.137 17 S CA 0.994 59.237 58.200 0.072 0.000 1.061 17 S CB -0.450 62.783 63.200 0.055 0.000 1.001 17 S HN -0.248 8.185 8.310 0.204 0.000 0.507 18 R N 5.697 126.199 120.500 0.004 0.000 2.994 18 R HA 0.173 4.504 4.340 -0.016 0.000 0.219 18 R C -2.170 174.114 176.300 -0.026 0.000 1.645 18 R CA 1.101 57.189 56.100 -0.021 0.000 1.362 18 R CB 0.672 30.944 30.300 -0.046 0.000 1.572 18 R HN 0.235 8.510 8.270 0.009 0.000 0.659 19 T N -1.175 113.368 114.554 -0.019 0.000 2.881 19 T HA 0.471 4.807 4.350 -0.025 0.000 0.290 19 T C -0.901 173.786 174.700 -0.021 0.000 1.000 19 T CA -3.634 58.454 62.100 -0.020 0.000 0.978 19 T CB 1.738 70.597 68.868 -0.015 0.000 0.997 19 T HN -0.471 7.761 8.240 -0.014 0.000 0.443 20 P HA -0.079 4.326 4.420 -0.025 0.000 0.215 20 P C -1.021 176.265 177.300 -0.024 0.000 1.157 20 P CA 0.685 63.771 63.100 -0.024 0.000 0.874 20 P CB 0.284 31.970 31.700 -0.023 0.000 0.790 21 S N -3.595 112.092 115.700 -0.021 0.000 2.661 21 S HA 0.058 4.514 4.470 -0.023 0.000 0.285 21 S C -1.676 172.913 174.600 -0.018 0.000 1.138 21 S CA -0.764 57.423 58.200 -0.021 0.000 0.855 21 S CB 2.593 65.779 63.200 -0.022 0.000 1.136 21 S HN -0.606 7.692 8.310 -0.020 0.000 0.484 22 G N -0.478 108.311 108.800 -0.019 0.000 2.784 22 G HA2 -0.174 3.776 3.960 -0.017 0.000 0.686 22 G HA3 -0.174 3.777 3.960 -0.015 0.000 0.686 22 G C -1.488 173.403 174.900 -0.016 0.000 1.156 22 G CA -0.593 44.497 45.100 -0.016 0.000 0.757 22 G HN -0.097 8.181 8.290 -0.020 0.000 0.642 23 S N 1.439 117.130 115.700 -0.015 0.000 2.786 23 S HA 0.390 4.851 4.470 -0.015 0.000 0.307 23 S C 0.378 174.969 174.600 -0.014 0.000 1.121 23 S CA -1.243 56.948 58.200 -0.015 0.000 0.975 23 S CB 1.609 64.800 63.200 -0.016 0.000 1.220 23 S HN 0.102 8.403 8.310 -0.015 0.000 0.550 24 R N -0.800 119.691 120.500 -0.015 0.000 2.195 24 R HA 0.199 4.529 4.340 -0.017 0.000 0.197 24 R C -0.045 176.245 176.300 -0.017 0.000 0.990 24 R CA 0.886 56.976 56.100 -0.017 0.000 1.048 24 R CB 0.781 31.069 30.300 -0.020 0.000 0.997 24 R HN 0.330 8.591 8.270 -0.015 0.000 0.502 25 M N -0.077 119.513 119.600 -0.016 0.000 2.520 25 M HA 0.122 4.593 4.480 -0.015 0.000 0.280 25 M C -0.022 176.269 176.300 -0.014 0.000 1.232 25 M CA -0.526 54.765 55.300 -0.015 0.000 0.892 25 M CB 3.089 35.680 32.600 -0.016 0.000 1.728 25 M HN -0.448 7.833 8.290 -0.016 0.000 0.475 26 S N 0.860 116.552 115.700 -0.013 0.000 3.844 26 S HA -0.425 4.037 4.470 -0.012 0.000 0.256 26 S C -0.536 174.056 174.600 -0.013 0.000 1.740 26 S CA 1.404 59.596 58.200 -0.013 0.000 3.913 26 S CB -0.169 63.023 63.200 -0.012 0.000 0.658 26 S HN 0.609 8.911 8.310 -0.013 0.000 0.463 27 A N -0.859 121.952 122.820 -0.014 0.000 2.435 27 A HA -0.277 4.034 4.320 -0.016 0.000 0.686 27 A C -1.106 176.468 177.584 -0.016 0.000 0.139 27 A CA 1.035 53.063 52.037 -0.016 0.000 0.032 27 A CB 0.126 19.117 19.000 -0.015 0.000 3.974 27 A HN 0.021 8.114 8.150 -0.014 0.048 0.548 28 E N 0.248 120.437 120.200 -0.018 0.000 3.293 28 E HA 0.033 4.372 4.350 -0.017 0.000 0.174 28 E C -0.470 176.117 176.600 -0.021 0.000 0.958 28 E CA 0.335 56.724 56.400 -0.018 0.000 1.352 28 E CB 0.924 30.614 29.700 -0.017 0.000 1.066 28 E HN 0.326 8.675 8.360 -0.019 0.000 0.448 29 A N 0.689 123.496 122.820 -0.022 0.000 2.797 29 A HA 0.167 4.471 4.320 -0.028 0.000 0.296 29 A C -0.323 177.244 177.584 -0.027 0.000 1.580 29 A CA 0.943 52.965 52.037 -0.026 0.000 1.277 29 A CB -0.730 18.255 19.000 -0.025 0.000 1.101 29 A HN 0.214 8.352 8.150 -0.021 0.000 0.562 30 S N 2.211 117.894 115.700 -0.029 0.000 3.829 30 S HA 0.240 4.691 4.470 -0.032 0.000 0.201 30 S C -0.796 173.783 174.600 -0.036 0.000 1.005 30 S CA 0.030 58.212 58.200 -0.031 0.000 0.935 30 S CB 1.646 64.830 63.200 -0.026 0.000 1.181 30 S HN 0.321 8.614 8.310 -0.028 0.000 0.622 31 A N -0.109 122.691 122.820 -0.032 0.000 2.581 31 A HA 0.333 4.629 4.320 -0.040 0.000 0.290 31 A C -2.015 175.552 177.584 -0.028 0.000 1.119 31 A CA -0.030 51.986 52.037 -0.034 0.000 0.670 31 A CB 1.442 20.422 19.000 -0.034 0.000 1.280 31 A HN -0.026 8.107 8.150 -0.028 0.000 0.425 32 R N -0.275 120.209 120.500 -0.027 0.000 2.837 32 R HA 0.422 4.749 4.340 -0.021 0.000 0.271 32 R C -2.699 173.592 176.300 -0.015 0.000 0.993 32 R CA -2.522 53.565 56.100 -0.022 0.000 0.931 32 R CB 2.253 32.536 30.300 -0.027 0.000 1.206 32 R HN 0.361 8.613 8.270 -0.029 0.000 0.474 33 P HA 0.092 4.509 4.420 -0.005 0.000 0.276 33 P C -1.679 175.620 177.300 -0.002 0.000 1.230 33 P CA -0.010 63.086 63.100 -0.006 0.000 0.776 33 P CB 0.570 32.267 31.700 -0.004 0.000 0.888 34 L N 1.966 123.189 121.223 0.000 0.000 2.765 34 L HA 0.480 4.823 4.340 0.005 0.000 0.263 34 L C -1.277 175.592 176.870 -0.001 0.000 1.068 34 L CA -0.717 54.125 54.840 0.003 0.000 0.903 34 L CB 3.393 45.454 42.059 0.005 0.000 1.512 34 L HN -0.150 8.080 8.230 0.000 0.000 0.404 35 R N -1.011 119.486 120.500 -0.006 0.000 2.826 35 R HA 0.157 4.486 4.340 -0.018 0.000 0.269 35 R C -2.410 173.871 176.300 -0.033 0.000 1.031 35 R CA -1.245 54.844 56.100 -0.019 0.000 0.900 35 R CB 1.394 31.683 30.300 -0.018 0.000 1.318 35 R HN -0.045 8.222 8.270 -0.005 0.000 0.447 36 V N -0.149 119.733 119.914 -0.052 0.000 2.405 36 V HA -0.140 3.938 4.120 -0.070 0.000 0.264 36 V C 0.592 176.656 176.094 -0.049 0.000 1.048 36 V CA 0.448 62.708 62.300 -0.067 0.000 0.966 36 V CB -1.117 30.646 31.823 -0.100 0.000 1.015 36 V HN 0.104 8.261 8.190 -0.056 0.000 0.477 37 G N 7.773 116.541 108.800 -0.052 0.000 2.151 37 G HA2 -0.267 3.696 3.960 -0.049 0.000 0.156 37 G HA3 -0.267 3.673 3.960 -0.034 0.000 0.156 37 G C -1.201 173.679 174.900 -0.034 0.000 1.017 37 G CA -0.294 44.781 45.100 -0.042 0.000 0.686 37 G HN 0.404 8.545 8.290 -0.066 0.110 0.503 38 S N 0.864 116.546 115.700 -0.029 0.000 2.537 38 S HA 0.175 4.642 4.470 -0.005 0.000 0.301 38 S C -0.835 173.768 174.600 0.005 0.000 1.092 38 S CA -0.482 57.715 58.200 -0.005 0.000 1.048 38 S CB 2.612 65.818 63.200 0.010 0.000 1.053 38 S HN -0.572 7.715 8.310 -0.039 0.000 0.501 39 R N 3.439 123.957 120.500 0.029 0.000 2.340 39 R HA 0.168 4.639 4.340 -0.015 -0.140 0.300 39 R C -0.584 175.900 176.300 0.307 0.000 1.069 39 R CA 0.403 56.528 56.100 0.041 0.000 0.984 39 R CB 0.551 30.746 30.300 -0.175 0.000 1.003 39 R HN 0.477 8.766 8.270 0.031 0.000 0.459 40 V N -2.927 117.182 119.914 0.326 0.000 3.160 40 V HA 1.016 5.476 4.120 0.359 -0.124 0.310 40 V C -2.061 174.251 176.094 0.362 0.000 1.181 40 V CA -3.251 59.246 62.300 0.329 0.000 1.047 40 V CB 4.363 36.254 31.823 0.114 0.000 1.068 40 V HN -0.134 8.165 8.190 0.181 0.000 0.441 41 E N 0.218 120.508 120.200 0.150 0.000 2.234 41 E HA 0.528 5.142 4.350 0.214 -0.136 0.266 41 E C -1.029 175.585 176.600 0.025 0.000 0.877 41 E CA -2.587 53.882 56.400 0.114 0.000 0.758 41 E CB 4.411 34.100 29.700 -0.018 0.000 1.170 41 E HN 0.575 8.839 8.360 0.026 0.112 0.415 42 V N 6.636 126.571 119.914 0.035 0.000 2.420 42 V HA -0.199 3.929 4.120 0.013 0.000 0.274 42 V C 0.136 176.199 176.094 -0.051 0.000 1.003 42 V CA 0.683 62.981 62.300 -0.002 0.000 1.092 42 V CB -1.431 30.392 31.823 0.001 0.000 1.002 42 V HN 0.256 8.492 8.190 0.076 0.000 0.473 43 I N 7.881 128.425 120.570 -0.043 0.000 2.455 43 I HA -0.332 3.796 4.170 -0.070 0.000 0.303 43 I C -0.446 175.639 176.117 -0.053 0.000 1.180 43 I CA 0.780 62.047 61.300 -0.056 0.000 1.469 43 I CB -2.676 35.294 38.000 -0.050 0.000 1.480 43 I HN 0.708 8.808 8.210 -0.026 0.095 0.669 44 G N 4.871 113.625 108.800 -0.076 0.000 3.617 44 G HA2 -0.144 3.782 3.960 -0.057 0.000 0.217 44 G HA3 -0.144 3.786 3.960 -0.049 0.000 0.217 44 G C -0.451 174.382 174.900 -0.111 0.000 0.967 44 G CA 0.415 45.473 45.100 -0.070 0.000 0.878 44 G HN -0.034 8.198 8.290 -0.096 0.000 0.439 45 K N 0.355 120.635 120.400 -0.200 0.000 2.286 45 K HA 0.218 4.395 4.320 -0.238 0.000 0.203 45 K C 0.460 176.780 176.600 -0.467 0.000 1.078 45 K CA 0.096 56.156 56.287 -0.378 0.000 0.957 45 K CB 2.056 34.188 32.500 -0.614 0.000 1.018 45 K HN -0.524 7.613 8.250 -0.188 0.000 0.484 46 G N -0.486 108.068 108.800 -0.409 0.000 2.181 46 G HA2 -0.280 3.850 3.960 -0.111 0.000 0.152 46 G HA3 -0.280 3.591 3.960 -0.148 0.000 0.152 46 G C -0.846 173.998 174.900 -0.093 0.000 1.026 46 G CA -0.182 44.795 45.100 -0.205 0.000 0.699 46 G HN -0.426 7.654 8.290 -0.349 0.000 0.497 47 H N -0.776 118.313 119.070 0.033 0.000 2.533 47 H HA 0.387 4.963 4.556 0.034 0.000 0.343 47 H C -0.902 174.470 175.328 0.073 0.000 1.160 47 H CA -1.572 54.498 56.048 0.037 0.000 1.218 47 H CB 1.944 31.714 29.762 0.013 0.000 1.566 47 H HN -0.394 7.728 8.280 -0.264 0.000 0.522 48 R N -0.437 120.188 120.500 0.208 0.000 2.598 48 R HA 0.331 4.825 4.340 0.256 0.000 0.279 48 R C -0.306 176.052 176.300 0.096 0.000 0.984 48 R CA -0.575 55.628 56.100 0.171 0.000 0.999 48 R CB 2.491 32.855 30.300 0.107 0.000 1.114 48 R HN 0.367 8.748 8.270 0.184 0.000 0.493 49 G N -0.014 108.829 108.800 0.073 0.000 2.578 49 G HA2 0.520 4.535 3.960 0.006 0.000 0.302 49 G HA3 0.520 4.515 3.960 0.029 -0.018 0.302 49 G C -2.492 172.399 174.900 -0.017 0.000 1.243 49 G CA 0.692 45.804 45.100 0.020 0.000 0.843 49 G HN -0.026 8.335 8.290 0.117 0.000 0.486 50 T N 1.035 115.560 114.554 -0.049 0.000 2.923 50 T HA 0.451 4.917 4.350 -0.040 -0.140 0.311 50 T C -0.875 173.746 174.700 -0.131 0.000 1.183 50 T CA -0.375 61.682 62.100 -0.072 0.000 1.020 50 T CB 3.901 72.722 68.868 -0.078 0.000 1.165 50 T HN -0.344 7.859 8.240 -0.061 0.000 0.482 51 V N 3.960 123.808 119.914 -0.110 0.000 2.508 51 V HA -0.288 3.812 4.120 -0.204 -0.102 0.281 51 V C -0.556 175.418 176.094 -0.200 0.000 1.041 51 V CA 1.112 63.321 62.300 -0.152 0.000 1.016 51 V CB -0.392 31.386 31.823 -0.076 0.000 0.984 51 V HN 1.059 9.092 8.190 -0.065 0.119 0.478 52 A N 8.562 131.174 122.820 -0.345 0.000 2.070 52 A HA 0.198 4.420 4.320 -0.163 0.000 0.202 52 A C -1.415 176.168 177.584 -0.002 0.000 1.277 52 A CA 0.215 52.072 52.037 -0.300 0.000 0.872 52 A CB 2.074 20.569 19.000 -0.843 0.000 0.933 52 A HN 0.945 8.707 8.150 -0.456 0.114 0.475 53 Y N -3.379 116.862 120.300 -0.097 0.000 2.581 53 Y HA 0.113 4.757 4.550 0.156 0.000 0.337 53 Y C -2.585 173.384 175.900 0.114 0.000 1.108 53 Y CA -0.107 58.079 58.100 0.142 0.000 1.033 53 Y CB 4.251 42.978 38.460 0.446 0.000 1.318 53 Y HN -0.863 7.353 8.280 -0.107 0.000 0.459 54 V N 2.634 122.753 119.914 0.343 0.000 2.808 54 V HA 0.763 5.242 4.120 0.311 -0.173 0.308 54 V C -1.092 175.233 176.094 0.385 0.000 1.099 54 V CA -1.541 60.935 62.300 0.293 0.000 0.920 54 V CB 3.868 35.754 31.823 0.105 0.000 1.014 54 V HN 0.195 8.414 8.190 0.047 0.000 0.425 55 G N 4.777 113.789 108.800 0.352 0.000 2.346 55 G HA2 -0.203 3.884 3.960 0.212 0.000 0.294 55 G HA3 -0.203 3.978 3.960 0.368 0.000 0.294 55 G C -2.612 172.482 174.900 0.323 0.000 1.294 55 G CA -0.171 45.117 45.100 0.313 0.000 0.962 55 G HN -0.015 8.467 8.290 0.319 0.000 0.508 56 A N -0.438 122.533 122.820 0.253 0.000 2.327 56 A HA 0.836 5.495 4.320 0.261 -0.183 0.255 56 A C 0.198 177.896 177.584 0.189 0.000 1.099 56 A CA 0.100 52.268 52.037 0.217 0.000 0.801 56 A CB 1.394 20.471 19.000 0.129 0.000 1.062 56 A HN 0.193 8.475 8.150 0.220 0.000 0.496 57 T N -5.703 108.855 114.554 0.006 0.000 2.841 57 T HA 0.494 4.841 4.350 -0.005 0.000 0.296 57 T C 0.239 174.719 174.700 -0.367 0.000 1.166 57 T CA -1.516 60.410 62.100 -0.290 0.000 1.007 57 T CB 3.023 71.234 68.868 -1.094 0.000 1.253 57 T HN -0.248 8.014 8.240 0.037 0.000 0.511 58 L N -0.572 120.462 121.223 -0.316 0.000 2.253 58 L HA 0.007 4.257 4.340 -0.150 0.000 0.205 58 L C 1.891 178.613 176.870 -0.247 0.000 1.078 58 L CA 1.423 56.147 54.840 -0.194 0.000 0.805 58 L CB 0.268 42.287 42.059 -0.067 0.000 0.963 58 L HN 0.306 8.411 8.230 -0.207 0.000 0.459 59 F N -5.405 114.420 119.950 -0.209 0.000 2.216 59 F HA -0.213 4.208 4.527 -0.176 0.000 0.300 59 F C -0.105 175.559 175.800 -0.226 0.000 1.085 59 F CA 0.350 58.199 58.000 -0.252 0.000 1.326 59 F CB -0.338 38.426 39.000 -0.393 0.000 1.027 59 F HN -0.421 7.688 8.300 -0.319 0.000 0.497 60 A N -2.567 119.718 122.820 -0.891 0.000 2.593 60 A HA 0.272 4.556 4.320 -0.061 0.000 0.290 60 A C -1.933 175.594 177.584 -0.095 0.000 1.126 60 A CA -0.999 50.839 52.037 -0.331 0.000 0.695 60 A CB 2.021 20.918 19.000 -0.171 0.000 1.290 60 A HN -0.757 6.345 8.150 -1.709 0.022 0.414 61 T N -3.156 111.517 114.554 0.198 0.000 2.912 61 T HA 0.194 4.602 4.350 0.096 0.000 0.280 61 T C 1.075 175.909 174.700 0.223 0.000 0.989 61 T CA -1.087 61.113 62.100 0.166 0.000 0.995 61 T CB 1.672 70.589 68.868 0.083 0.000 1.077 61 T HN 0.006 8.386 8.240 0.233 0.000 0.531 62 G N 1.228 110.069 108.800 0.068 0.000 2.499 62 G HA2 -0.370 3.560 3.960 -0.050 0.000 0.232 62 G HA3 -0.370 3.493 3.960 -0.163 0.000 0.232 62 G C -2.238 172.598 174.900 -0.107 0.000 1.251 62 G CA -0.057 45.003 45.100 -0.067 0.000 0.917 62 G HN 0.197 8.523 8.290 0.061 0.000 0.580 63 K N 2.484 122.700 120.400 -0.307 0.000 2.164 63 K HA 0.128 4.442 4.320 -0.010 0.000 0.258 63 K C -1.552 174.772 176.600 -0.460 0.000 0.951 63 K CA -0.316 55.844 56.287 -0.212 0.000 0.844 63 K CB 1.725 34.148 32.500 -0.129 0.000 1.099 63 K HN 0.033 8.048 8.250 -0.391 0.000 0.435 64 W N 2.501 123.874 121.300 0.121 0.000 3.107 64 W HA 0.328 5.271 4.660 0.188 -0.170 0.331 64 W C -1.778 174.863 176.519 0.203 0.000 1.204 64 W CA -1.038 56.433 57.345 0.209 0.000 1.184 64 W CB 4.212 33.880 29.460 0.346 0.000 1.421 64 W HN 0.302 8.647 8.180 0.275 0.000 0.544 65 V N 0.090 120.245 119.914 0.403 0.000 2.447 65 V HA 0.595 5.029 4.120 0.203 -0.192 0.292 65 V C -0.159 175.877 176.094 -0.096 0.000 1.021 65 V CA -1.905 60.491 62.300 0.160 0.000 0.850 65 V CB 1.538 33.406 31.823 0.075 0.000 1.005 65 V HN 0.484 8.968 8.190 0.489 0.000 0.426 66 G N 7.707 116.312 108.800 -0.325 0.000 2.588 66 G HA2 0.033 3.430 3.960 -1.332 0.000 0.297 66 G HA3 0.033 3.529 3.960 -0.774 0.000 0.297 66 G C -1.364 173.063 174.900 -0.789 0.000 0.874 66 G CA 0.277 44.855 45.100 -0.870 0.000 1.607 66 G HN 0.456 8.613 8.290 -0.049 0.103 0.486 67 V N 7.871 127.500 119.914 -0.476 0.000 2.432 67 V HA 0.389 4.519 4.120 -0.338 -0.213 0.275 67 V C -0.603 175.336 176.094 -0.258 0.000 1.043 67 V CA -1.785 60.329 62.300 -0.310 0.000 0.925 67 V CB 0.650 32.405 31.823 -0.114 0.000 0.985 67 V HN -0.080 7.883 8.190 -0.378 0.000 0.466 68 I N 7.771 128.195 120.570 -0.245 0.000 2.282 68 I HA 0.050 4.371 4.170 0.056 -0.117 0.290 68 I C -0.121 176.013 176.117 0.028 0.000 1.090 68 I CA -0.805 60.463 61.300 -0.054 0.000 1.231 68 I CB -0.903 37.068 38.000 -0.050 0.000 1.434 68 I HN 0.963 8.895 8.210 -0.280 0.110 0.487 69 L N 7.960 129.224 121.223 0.068 0.000 2.453 69 L HA -0.137 4.398 4.340 0.044 -0.169 0.272 69 L C 0.725 177.654 176.870 0.100 0.000 1.182 69 L CA 0.558 55.427 54.840 0.048 0.000 0.858 69 L CB 0.026 42.080 42.059 -0.008 0.000 1.120 69 L HN 0.649 8.844 8.230 0.082 0.084 0.474 70 D N 2.995 123.434 120.400 0.064 0.000 2.178 70 D HA -0.158 4.568 4.640 0.144 0.000 0.201 70 D C 0.183 176.550 176.300 0.112 0.000 0.980 70 D CA 2.613 56.672 54.000 0.099 0.000 0.842 70 D CB 0.382 41.202 40.800 0.034 0.000 0.948 70 D HN 0.058 8.450 8.370 0.036 0.000 0.472 71 E N -1.985 118.163 120.200 -0.087 0.000 2.504 71 E HA 0.169 4.462 4.350 -0.095 0.000 0.253 71 E C -1.065 175.031 176.600 -0.841 0.000 1.151 71 E CA -1.296 54.951 56.400 -0.255 0.000 0.972 71 E CB 1.741 31.299 29.700 -0.236 0.000 1.247 71 E HN -0.253 8.028 8.360 -0.095 0.022 0.519 72 A N -1.689 120.722 122.820 -0.682 0.000 2.797 72 A HA 0.119 3.742 4.320 -1.388 -0.136 0.287 72 A C -0.168 177.194 177.584 -0.370 0.000 1.369 72 A CA 0.102 51.714 52.037 -0.708 0.000 0.968 72 A CB -0.230 18.633 19.000 -0.229 0.000 1.069 72 A HN 0.291 8.221 8.150 -0.368 0.000 0.571 73 K N -1.241 118.931 120.400 -0.380 0.000 2.675 73 K HA 0.088 4.295 4.320 -0.190 0.000 0.213 73 K C -0.413 176.116 176.600 -0.118 0.000 1.074 73 K CA -1.002 55.126 56.287 -0.265 0.000 1.172 73 K CB -1.192 30.984 32.500 -0.540 0.000 0.927 73 K HN -0.178 7.694 8.250 -0.465 0.099 0.471 74 G N -0.055 108.685 108.800 -0.100 0.000 2.641 74 G HA2 0.344 4.324 3.960 0.033 0.000 0.239 74 G HA3 0.344 4.188 3.960 0.030 0.135 0.239 74 G C -0.761 174.153 174.900 0.024 0.000 1.402 74 G CA -0.915 44.186 45.100 0.003 0.000 1.046 74 G HN 0.158 8.162 8.290 -0.169 0.185 0.565 75 K N -1.872 118.558 120.400 0.050 0.000 2.485 75 K HA 0.251 4.580 4.320 0.015 0.000 0.200 75 K C -0.523 176.093 176.600 0.025 0.000 1.352 75 K CA -0.008 56.295 56.287 0.028 0.000 0.953 75 K CB 2.582 35.091 32.500 0.015 0.000 1.387 75 K HN -0.204 8.093 8.250 0.079 0.000 0.512 76 N N -0.765 117.969 118.700 0.056 0.000 3.102 76 N HA 0.361 5.110 4.740 0.015 0.000 0.299 76 N C -2.231 173.318 175.510 0.065 0.000 1.482 76 N CA -1.129 51.941 53.050 0.034 0.000 0.785 76 N CB 3.514 41.997 38.487 -0.007 0.000 1.680 76 N HN -0.012 8.425 8.380 0.094 0.000 0.594 77 D N -3.438 116.963 120.400 0.002 0.000 2.643 77 D HA 0.217 4.992 4.640 0.078 -0.088 0.244 77 D C 0.304 176.486 176.300 -0.197 0.000 1.257 77 D CA -0.822 53.171 54.000 -0.012 0.000 0.831 77 D CB 0.272 41.067 40.800 -0.009 0.000 1.043 77 D HN 0.278 8.632 8.370 -0.027 0.000 0.488 78 G N -1.478 107.080 108.800 -0.402 0.000 2.313 78 G HA2 -0.384 2.412 3.960 -1.939 0.000 0.215 78 G HA3 -0.384 3.181 3.960 -1.042 -0.231 0.215 78 G C -0.609 174.109 174.900 -0.303 0.000 1.023 78 G CA 0.163 44.690 45.100 -0.956 0.000 0.626 78 G HN 0.307 8.410 8.290 -0.184 0.077 0.503 79 T N 4.809 119.263 114.554 -0.167 0.000 2.794 79 T HA 0.017 4.389 4.350 -0.069 -0.064 0.296 79 T C -0.756 173.888 174.700 -0.095 0.000 0.949 79 T CA 1.248 63.293 62.100 -0.092 0.000 1.101 79 T CB 0.516 69.335 68.868 -0.082 0.000 0.905 79 T HN -0.636 7.421 8.240 -0.167 0.083 0.516 80 V N 7.103 126.963 119.914 -0.089 0.000 2.357 80 V HA 0.113 4.109 4.120 -0.206 0.000 0.281 80 V C -0.534 175.503 176.094 -0.095 0.000 1.015 80 V CA -0.896 61.300 62.300 -0.172 0.000 0.827 80 V CB 0.942 32.540 31.823 -0.375 0.000 1.018 80 V HN 0.752 8.819 8.190 -0.034 0.102 0.432 81 Q N 7.664 127.408 119.800 -0.093 0.000 2.461 81 Q HA -0.395 3.909 4.340 -0.059 0.000 0.273 81 Q C -0.008 175.962 176.000 -0.049 0.000 1.163 81 Q CA 0.899 56.666 55.803 -0.061 0.000 0.929 81 Q CB -1.712 26.999 28.738 -0.045 0.000 1.334 81 Q HN 0.994 9.199 8.270 -0.109 0.000 0.499 82 G N -5.646 103.120 108.800 -0.056 0.000 2.163 82 G HA2 -0.357 3.569 3.960 -0.056 0.000 0.213 82 G HA3 -0.357 3.572 3.960 -0.051 0.000 0.213 82 G C -1.310 173.545 174.900 -0.075 0.000 0.991 82 G CA -0.450 44.616 45.100 -0.057 0.000 0.653 82 G HN -0.000 8.225 8.290 -0.063 0.027 0.518 83 R N 0.981 121.437 120.500 -0.073 0.000 2.310 83 R HA 0.173 4.398 4.340 -0.191 0.000 0.316 83 R C -1.493 174.742 176.300 -0.109 0.000 1.004 83 R CA -1.710 54.311 56.100 -0.132 0.000 0.900 83 R CB 1.297 31.555 30.300 -0.070 0.000 1.152 83 R HN -0.312 7.781 8.270 -0.055 0.144 0.513 84 K N 6.805 127.103 120.400 -0.171 0.000 2.268 84 K HA 0.169 4.585 4.320 -0.052 -0.128 0.276 84 K C -0.665 175.856 176.600 -0.132 0.000 1.080 84 K CA -0.469 55.754 56.287 -0.106 0.000 0.910 84 K CB 0.172 32.620 32.500 -0.088 0.000 1.163 84 K HN 0.563 8.699 8.250 -0.189 0.000 0.465 85 Y N 5.411 125.665 120.300 -0.077 0.000 2.397 85 Y HA -0.194 4.336 4.550 -0.034 0.000 0.292 85 Y C -1.013 175.145 175.900 0.428 0.000 1.115 85 Y CA 1.524 59.690 58.100 0.110 0.000 1.208 85 Y CB 0.980 39.607 38.460 0.278 0.000 1.046 85 Y HN -0.023 8.451 8.280 0.324 0.000 0.552 86 F N -9.828 110.316 119.950 0.323 0.000 2.789 86 F HA 0.216 4.865 4.527 0.203 0.000 0.319 86 F C -1.842 174.040 175.800 0.137 0.000 1.168 86 F CA -1.936 56.193 58.000 0.214 0.000 0.934 86 F CB 0.881 39.995 39.000 0.190 0.000 1.375 86 F HN -1.094 7.009 8.300 -0.328 0.000 0.480 87 T N 3.165 117.890 114.554 0.285 0.000 2.812 87 T HA 0.537 4.907 4.350 0.034 0.000 0.282 87 T C -1.030 173.779 174.700 0.181 0.000 0.990 87 T CA -0.208 61.972 62.100 0.134 0.000 0.960 87 T CB 0.309 69.230 68.868 0.089 0.000 0.948 87 T HN 0.159 8.633 8.240 0.389 0.000 0.438 88 C N 4.538 123.904 119.300 0.110 0.000 3.284 88 C HA 0.284 4.768 4.460 0.040 0.000 0.348 88 C C -2.013 172.959 174.990 -0.031 0.000 1.448 88 C CA -2.453 56.612 59.018 0.077 0.000 1.223 88 C CB 3.084 30.952 27.740 0.214 0.000 1.588 88 C HN 0.090 8.347 8.230 0.046 0.000 0.451 89 D N 0.735 121.019 120.400 -0.193 0.000 2.357 89 D HA -0.053 4.490 4.640 -0.161 0.000 0.242 89 D C -0.636 175.636 176.300 -0.047 0.000 1.153 89 D CA 0.249 54.080 54.000 -0.282 0.000 0.918 89 D CB 0.822 41.152 40.800 -0.782 0.000 1.181 89 D HN 0.055 8.258 8.370 -0.278 0.000 0.435 90 E N -0.237 119.981 120.200 0.029 0.000 2.351 90 E HA -0.271 4.124 4.350 0.076 0.000 0.266 90 E C 0.425 177.164 176.600 0.231 0.000 1.031 90 E CA 1.479 57.940 56.400 0.101 0.000 0.911 90 E CB 0.095 29.826 29.700 0.052 0.000 0.986 90 E HN 0.193 8.543 8.360 -0.017 0.000 0.446 91 G N 3.783 112.691 108.800 0.180 0.000 2.171 91 G HA2 -0.284 3.717 3.960 0.067 0.000 0.238 91 G HA3 -0.284 3.723 3.960 0.077 0.000 0.238 91 G C -0.466 174.485 174.900 0.085 0.000 1.039 91 G CA 0.569 45.740 45.100 0.118 0.000 0.759 91 G HN 0.569 8.937 8.290 0.130 0.000 0.501 92 H N -0.561 118.537 119.070 0.045 0.000 2.545 92 H HA 0.463 5.157 4.556 0.028 -0.121 0.251 92 H C 0.061 175.450 175.328 0.102 0.000 0.934 92 H CA 0.138 56.219 56.048 0.056 0.000 1.116 92 H CB 3.040 32.836 29.762 0.057 0.000 1.439 92 H HN -0.501 7.961 8.280 0.303 0.000 0.445 93 G N -0.606 108.379 108.800 0.309 0.000 2.403 93 G HA2 0.354 4.696 3.960 0.349 0.000 0.259 93 G HA3 0.354 4.669 3.960 0.594 0.001 0.259 93 G C -2.393 172.649 174.900 0.237 0.000 1.244 93 G CA 0.258 45.592 45.100 0.391 0.000 0.849 93 G HN 0.063 8.532 8.290 0.298 0.000 0.532 94 I N -1.365 119.284 120.570 0.132 0.000 3.042 94 I HA 0.680 4.944 4.170 0.157 0.000 0.310 94 I C -2.195 173.880 176.117 -0.069 0.000 1.117 94 I CA -2.635 58.718 61.300 0.089 0.000 1.003 94 I CB 4.380 42.429 38.000 0.083 0.000 1.228 94 I HN 0.566 8.708 8.210 0.060 0.104 0.443 95 F N 2.044 122.029 119.950 0.058 0.000 2.610 95 F HA 0.410 5.236 4.527 0.230 -0.161 0.355 95 F C -0.875 175.188 175.800 0.439 0.000 1.140 95 F CA -1.194 56.894 58.000 0.146 0.000 1.037 95 F CB 1.805 40.686 39.000 -0.198 0.000 1.287 95 F HN -0.047 8.394 8.300 0.235 0.000 0.457 96 V N -0.137 120.134 119.914 0.596 0.000 3.164 96 V HA 0.588 5.209 4.120 0.835 0.000 0.313 96 V C -1.619 174.646 176.094 0.286 0.000 1.188 96 V CA -3.573 59.051 62.300 0.539 0.000 1.058 96 V CB 3.371 35.343 31.823 0.248 0.000 1.110 96 V HN 0.026 8.438 8.190 0.370 0.000 0.453 97 R N -0.798 119.685 120.500 -0.029 0.000 2.459 97 R HA 0.250 4.434 4.340 -0.261 0.000 0.281 97 R C 1.807 178.064 176.300 -0.072 0.000 1.050 97 R CA -1.304 54.679 56.100 -0.195 0.000 1.055 97 R CB 0.547 30.656 30.300 -0.319 0.000 1.045 97 R HN 0.152 8.422 8.270 0.001 0.000 0.495 98 Q N 3.897 123.654 119.800 -0.071 0.000 2.062 98 Q HA -0.414 3.916 4.340 -0.016 0.000 0.209 98 Q C 1.826 177.800 176.000 -0.045 0.000 0.996 98 Q CA 4.747 60.526 55.803 -0.039 0.000 0.859 98 Q CB -0.436 28.279 28.738 -0.038 0.000 0.920 98 Q HN 0.630 8.840 8.270 -0.101 0.000 0.415 99 S N -3.112 112.551 115.700 -0.062 0.000 2.440 99 S HA -0.281 4.159 4.470 -0.050 0.000 0.240 99 S C 0.844 175.416 174.600 -0.047 0.000 1.014 99 S CA 2.831 60.998 58.200 -0.056 0.000 0.980 99 S CB -1.206 61.956 63.200 -0.064 0.000 0.775 99 S HN 0.261 8.522 8.310 -0.081 0.000 0.499 100 Q N -1.948 117.827 119.800 -0.042 0.000 2.424 100 Q HA 0.031 4.356 4.340 -0.026 0.000 0.204 100 Q C -1.305 174.687 176.000 -0.014 0.000 0.933 100 Q CA 0.593 56.383 55.803 -0.022 0.000 0.929 100 Q CB 1.218 29.956 28.738 0.000 0.000 1.037 100 Q HN -0.008 8.036 8.270 -0.053 0.194 0.511 101 I N -7.438 113.122 120.570 -0.016 0.000 2.418 101 I HA 0.641 4.972 4.170 -0.012 -0.168 0.287 101 I C -1.148 174.950 176.117 -0.031 0.000 1.008 101 I CA -2.016 59.277 61.300 -0.011 0.000 1.104 101 I CB 1.872 39.879 38.000 0.011 0.000 1.264 101 I HN -0.128 7.864 8.210 -0.022 0.204 0.438 102 Q N 6.438 126.202 119.800 -0.059 0.000 2.293 102 Q HA 0.141 4.432 4.340 -0.081 0.000 0.251 102 Q C -0.795 175.144 176.000 -0.100 0.000 0.930 102 Q CA -1.201 54.541 55.803 -0.102 0.000 0.893 102 Q CB 2.418 31.057 28.738 -0.165 0.000 1.215 102 Q HN 0.437 8.671 8.270 -0.060 0.000 0.425 103 V N 3.529 123.394 119.914 -0.083 0.000 2.607 103 V HA 0.019 4.272 4.120 0.045 -0.106 0.289 103 V C 0.238 176.291 176.094 -0.069 0.000 1.053 103 V CA 0.408 62.696 62.300 -0.021 0.000 0.996 103 V CB 0.386 32.210 31.823 0.001 0.000 0.995 103 V HN 0.251 8.392 8.190 -0.082 0.000 0.476 104 F N 7.743 127.684 119.950 -0.015 0.000 2.284 104 F HA -0.002 4.519 4.527 -0.011 0.000 0.297 104 F C 0.345 176.138 175.800 -0.011 0.000 1.215 104 F CA 0.166 58.158 58.000 -0.012 0.000 1.120 104 F CB 1.045 40.039 39.000 -0.011 0.000 1.426 104 F HN 0.464 8.946 8.300 0.303 0.000 0.514 105 E N -0.261 120.096 120.200 0.262 0.000 2.319 105 E HA 0.069 4.468 4.350 0.082 0.000 0.268 105 E C -0.833 175.829 176.600 0.102 0.000 1.050 105 E CA -0.531 55.947 56.400 0.129 0.000 0.878 105 E CB 0.597 30.361 29.700 0.105 0.000 1.066 105 E HN -0.112 8.503 8.360 0.425 0.000 0.406 106 D N 1.537 121.972 120.400 0.058 0.000 2.485 106 D HA 0.153 4.815 4.640 0.037 0.000 0.221 106 D C -0.247 176.068 176.300 0.025 0.000 1.112 106 D CA -0.502 53.520 54.000 0.037 0.000 0.911 106 D CB 0.187 41.002 40.800 0.026 0.000 1.019 106 D HN 0.151 8.550 8.370 0.049 0.000 0.516 107 S N 2.516 118.229 115.700 0.021 0.000 2.606 107 S HA 0.023 4.503 4.470 0.017 0.000 0.257 107 S C 0.180 174.785 174.600 0.007 0.000 1.327 107 S CA 0.492 58.700 58.200 0.014 0.000 0.984 107 S CB 0.844 64.049 63.200 0.009 0.000 0.941 107 S HN -0.184 8.139 8.310 0.022 0.000 0.576 108 G N 0.669 109.472 108.800 0.005 0.000 2.460 108 G HA2 0.149 4.109 3.960 0.001 0.000 0.299 108 G HA3 0.149 4.111 3.960 0.003 0.000 0.299 108 G C -1.991 172.910 174.900 0.002 0.000 1.592 108 G CA -0.610 44.492 45.100 0.003 0.000 1.008 108 G HN 0.266 8.560 8.290 0.006 0.000 0.513 109 P HA 0.069 4.489 4.420 0.000 0.000 0.215 109 P C 0.591 177.890 177.300 -0.000 0.000 1.157 109 P CA 0.310 63.410 63.100 -0.000 0.000 0.859 109 P CB 0.836 32.535 31.700 -0.002 0.000 0.786 110 S N -0.665 115.035 115.700 -0.001 0.000 2.404 110 S HA 0.086 4.556 4.470 -0.000 0.000 0.309 110 S C -0.914 173.686 174.600 -0.000 0.000 1.076 110 S CA -0.500 57.699 58.200 -0.001 0.000 1.095 110 S CB 0.209 63.408 63.200 -0.001 0.000 0.972 110 S HN -0.295 8.015 8.310 -0.001 0.000 0.484 111 S N 6.096 121.796 115.700 0.000 0.000 2.605 111 S HA 0.294 4.765 4.470 0.001 0.000 0.308 111 S C -0.974 173.626 174.600 0.001 0.000 1.113 111 S CA -0.086 58.115 58.200 0.001 0.000 1.049 111 S CB 0.865 64.066 63.200 0.001 0.000 1.001 111 S HN 0.349 8.659 8.310 0.000 0.000 0.480 112 G N 0.000 108.800 108.800 0.000 0.000 5.446 112 G HA2 0.000 nan 3.960 nan 0.000 0.244 112 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 112 G CA 0.000 45.100 45.100 0.000 0.000 0.502 112 G HN 0.000 8.290 8.290 0.000 0.000 0.925