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 1xty_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIKMVIVVRS DIKMGKGKIA AQVAHAAVTL VVSIINSNNL RWKEWLNEWL DATA SEQUENCE HQGQPKIIVK VNSLDEIISR AKKAETMNLP FSIIEDAGKT QLEPGTITCL DATA SEQUENCE GIGPAPENLV DSITGDLKLL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.613 32.600 0.022 0.000 1.302 2 I N 2.461 123.061 120.570 0.050 0.000 2.385 2 I HA 0.545 4.715 4.170 -0.000 0.000 0.294 2 I C -0.221 175.984 176.117 0.147 0.000 0.988 2 I CA -0.169 61.149 61.300 0.029 0.000 1.265 2 I CB 1.314 39.386 38.000 0.120 0.000 1.388 2 I HN 0.665 nan 8.210 nan 0.000 0.480 3 K N 5.586 125.991 120.400 0.008 0.000 2.482 3 K HA 0.606 4.926 4.320 -0.000 0.000 0.257 3 K C -0.998 175.523 176.600 -0.131 0.000 0.969 3 K CA -0.835 55.496 56.287 0.074 0.000 0.842 3 K CB 3.312 35.835 32.500 0.038 0.000 1.359 3 K HN 0.507 nan 8.250 nan 0.000 0.441 4 M N 2.471 122.044 119.600 -0.045 0.000 2.383 4 M HA 0.419 4.899 4.480 -0.000 0.000 0.325 4 M C -1.688 174.582 176.300 -0.050 0.000 1.092 4 M CA -0.843 54.337 55.300 -0.199 0.000 0.961 4 M CB 1.790 34.209 32.600 -0.301 0.000 1.672 4 M HN 0.450 nan 8.290 nan 0.000 0.438 5 V N 6.185 126.049 119.914 -0.083 0.000 2.604 5 V HA 0.649 4.769 4.120 -0.000 0.000 0.305 5 V C -1.446 174.626 176.094 -0.037 0.000 1.043 5 V CA -0.575 61.701 62.300 -0.040 0.000 0.888 5 V CB 2.081 33.875 31.823 -0.048 0.000 0.995 5 V HN 0.876 nan 8.190 nan 0.000 0.429 6 I N 6.450 127.013 120.570 -0.013 0.000 2.418 6 I HA 0.460 4.630 4.170 -0.000 0.000 0.287 6 I C -0.310 175.803 176.117 -0.007 0.000 1.008 6 I CA -0.384 60.910 61.300 -0.010 0.000 1.104 6 I CB 2.059 40.063 38.000 0.006 0.000 1.264 6 I HN 0.338 nan 8.210 nan 0.000 0.438 7 V N 7.073 126.979 119.914 -0.012 0.000 2.364 7 V HA 0.413 4.532 4.120 -0.000 0.000 0.272 7 V C 0.043 176.132 176.094 -0.007 0.000 1.036 7 V CA -0.673 61.620 62.300 -0.011 0.000 0.880 7 V CB 1.289 33.102 31.823 -0.018 0.000 0.991 7 V HN 0.414 nan 8.190 nan 0.000 0.460 8 V N 5.823 125.735 119.914 -0.003 0.000 2.472 8 V HA 0.454 4.574 4.120 -0.000 0.000 0.290 8 V C 0.459 176.552 176.094 -0.001 0.000 1.037 8 V CA -0.920 61.380 62.300 0.000 0.000 0.908 8 V CB 1.698 33.524 31.823 0.005 0.000 0.985 8 V HN 0.785 nan 8.190 nan 0.000 0.454 9 R N 2.120 122.619 120.500 -0.001 0.000 2.389 9 R HA 0.234 4.574 4.340 -0.000 0.000 0.295 9 R C 0.978 177.278 176.300 0.001 0.000 1.075 9 R CA 0.281 56.381 56.100 -0.001 0.000 1.005 9 R CB 0.858 31.158 30.300 -0.001 0.000 0.987 9 R HN 0.921 nan 8.270 nan 0.000 0.452 10 S N 0.284 115.984 115.700 -0.000 0.000 2.524 10 S HA -0.063 4.407 4.470 -0.000 0.000 0.215 10 S C 0.924 175.525 174.600 0.001 0.000 0.986 10 S CA -0.024 58.176 58.200 0.001 0.000 0.911 10 S CB 0.241 63.441 63.200 -0.000 0.000 0.805 10 S HN 0.739 nan 8.310 nan 0.000 0.501 11 D N 2.314 122.714 120.400 0.000 0.000 2.340 11 D HA 0.075 4.715 4.640 -0.000 0.000 0.220 11 D C 0.858 177.159 176.300 0.001 0.000 1.039 11 D CA -0.209 53.792 54.000 0.000 0.000 0.866 11 D CB -0.270 40.530 40.800 -0.001 0.000 0.913 11 D HN 0.707 nan 8.370 nan 0.000 0.523 12 I N -3.069 117.502 120.570 0.003 0.000 2.750 12 I HA 0.450 4.620 4.170 -0.000 0.000 0.308 12 I C -0.596 175.524 176.117 0.005 0.000 1.016 12 I CA -1.377 59.925 61.300 0.004 0.000 1.098 12 I CB 1.839 39.842 38.000 0.005 0.000 1.279 12 I HN -0.431 nan 8.210 nan 0.000 0.454 13 K N 5.677 126.080 120.400 0.006 0.000 2.292 13 K HA 0.496 4.816 4.320 -0.000 0.000 0.290 13 K C -0.959 175.646 176.600 0.008 0.000 1.083 13 K CA 0.132 56.422 56.287 0.006 0.000 0.918 13 K CB 0.551 33.054 32.500 0.005 0.000 1.089 13 K HN 0.572 nan 8.250 nan 0.000 0.473 14 M N 1.730 121.335 119.600 0.008 0.000 2.263 14 M HA 0.278 4.758 4.480 -0.000 0.000 0.295 14 M C 0.285 176.590 176.300 0.009 0.000 1.028 14 M CA -0.781 54.525 55.300 0.010 0.000 0.921 14 M CB 2.226 34.834 32.600 0.012 0.000 1.601 14 M HN 0.675 nan 8.290 nan 0.000 0.440 15 G N 1.411 110.217 108.800 0.010 0.000 2.563 15 G HA2 0.270 4.230 3.960 -0.000 0.000 0.283 15 G HA3 0.270 4.230 3.960 -0.000 0.000 0.283 15 G C 0.465 175.370 174.900 0.010 0.000 1.309 15 G CA -0.351 44.754 45.100 0.008 0.000 1.022 15 G HN 0.827 nan 8.290 nan 0.000 0.501 16 K N -0.635 119.770 120.400 0.009 0.000 2.020 16 K HA -0.121 4.199 4.320 -0.000 0.000 0.212 16 K C 2.654 179.261 176.600 0.011 0.000 1.050 16 K CA 1.668 57.960 56.287 0.009 0.000 0.929 16 K CB -0.582 31.923 32.500 0.007 0.000 0.714 16 K HN 0.492 nan 8.250 nan 0.000 0.443 17 G N 1.342 110.148 108.800 0.010 0.000 2.422 17 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.218 17 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.218 17 G C 1.511 176.420 174.900 0.014 0.000 1.146 17 G CA 0.509 45.615 45.100 0.011 0.000 0.769 17 G HN 0.113 nan 8.290 nan 0.000 0.547 18 K N 0.448 120.857 120.400 0.015 0.000 2.026 18 K HA 0.036 4.356 4.320 -0.000 0.000 0.208 18 K C 2.532 179.147 176.600 0.025 0.000 1.048 18 K CA 0.791 57.090 56.287 0.019 0.000 0.929 18 K CB -0.534 31.977 32.500 0.017 0.000 0.713 18 K HN 0.400 nan 8.250 nan 0.000 0.439 19 I N 0.742 121.325 120.570 0.021 0.000 2.163 19 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 19 I C 2.400 178.535 176.117 0.028 0.000 1.085 19 I CA 1.302 62.616 61.300 0.023 0.000 1.347 19 I CB -0.416 37.594 38.000 0.018 0.000 1.044 19 I HN 0.078 nan 8.210 nan 0.000 0.408 20 A N 0.793 123.628 122.820 0.025 0.000 1.908 20 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 20 A C 2.538 180.144 177.584 0.036 0.000 1.181 20 A CA 2.061 54.115 52.037 0.028 0.000 0.627 20 A CB -0.841 18.171 19.000 0.021 0.000 0.818 20 A HN 0.463 nan 8.150 nan 0.000 0.445 21 A N -1.248 121.593 122.820 0.034 0.000 1.898 21 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 21 A C 2.123 179.752 177.584 0.075 0.000 1.181 21 A CA 1.640 53.701 52.037 0.040 0.000 0.620 21 A CB -0.429 18.588 19.000 0.028 0.000 0.819 21 A HN 0.495 nan 8.150 nan 0.000 0.442 22 Q N -0.232 119.613 119.800 0.076 0.000 2.079 22 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 22 Q C 2.327 178.379 176.000 0.087 0.000 0.974 22 Q CA 1.550 57.411 55.803 0.096 0.000 0.840 22 Q CB -0.902 27.870 28.738 0.056 0.000 0.898 22 Q HN 0.479 nan 8.270 nan 0.000 0.430 23 V N 1.336 121.287 119.914 0.062 0.000 2.358 23 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 23 V C 2.366 178.506 176.094 0.075 0.000 1.047 23 V CA 1.697 64.030 62.300 0.055 0.000 1.035 23 V CB -1.069 30.780 31.823 0.045 0.000 0.658 23 V HN 0.316 nan 8.190 nan 0.000 0.452 24 A N -1.180 121.690 122.820 0.082 0.000 1.972 24 A HA -0.278 4.042 4.320 -0.000 0.000 0.219 24 A C 2.131 179.791 177.584 0.128 0.000 1.169 24 A CA 2.025 54.114 52.037 0.087 0.000 0.635 24 A CB -0.887 18.148 19.000 0.059 0.000 0.810 24 A HN 0.757 nan 8.150 nan 0.000 0.446 25 H N -0.771 118.308 119.070 0.015 0.000 2.357 25 H HA 0.002 4.558 4.556 -0.000 0.000 0.301 25 H C 2.343 177.672 175.328 0.001 0.000 1.082 25 H CA 0.938 56.991 56.048 0.008 0.000 1.342 25 H CB 0.036 29.802 29.762 0.006 0.000 1.389 25 H HN 0.480 nan 8.280 nan 0.000 0.511 26 A N 0.992 123.859 122.820 0.078 0.000 1.902 26 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 26 A C 2.546 180.130 177.584 -0.001 0.000 1.181 26 A CA 1.504 53.529 52.037 -0.022 0.000 0.623 26 A CB -1.084 17.900 19.000 -0.027 0.000 0.818 26 A HN 0.591 nan 8.150 nan 0.000 0.443 27 A N -0.663 122.181 122.820 0.040 0.000 1.877 27 A HA 0.011 4.331 4.320 -0.000 0.000 0.216 27 A C 2.237 179.854 177.584 0.054 0.000 1.186 27 A CA 1.797 53.861 52.037 0.046 0.000 0.620 27 A CB -0.929 18.143 19.000 0.120 0.000 0.822 27 A HN 0.389 nan 8.150 nan 0.000 0.443 28 V N -0.322 119.643 119.914 0.085 0.000 2.358 28 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 28 V C 2.733 178.861 176.094 0.058 0.000 1.047 28 V CA 2.412 64.760 62.300 0.081 0.000 1.035 28 V CB -1.214 30.659 31.823 0.083 0.000 0.658 28 V HN 0.599 nan 8.190 nan 0.000 0.452 29 T N 0.510 115.104 114.554 0.067 0.000 2.720 29 T HA -0.165 4.185 4.350 -0.000 0.000 0.268 29 T C 1.876 176.550 174.700 -0.045 0.000 1.037 29 T CA 1.615 63.728 62.100 0.021 0.000 1.144 29 T CB -0.298 68.562 68.868 -0.013 0.000 0.864 29 T HN 0.288 nan 8.240 nan 0.000 0.444 30 L N 0.511 121.686 121.223 -0.080 0.000 1.994 30 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 30 L C 2.699 179.501 176.870 -0.113 0.000 1.071 30 L CA 1.068 55.819 54.840 -0.149 0.000 0.745 30 L CB -0.748 41.188 42.059 -0.206 0.000 0.892 30 L HN 0.138 nan 8.230 nan 0.000 0.431 31 V N -0.677 119.201 119.914 -0.060 0.000 2.287 31 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 31 V C 2.403 178.511 176.094 0.023 0.000 1.053 31 V CA 1.648 63.948 62.300 0.001 0.000 1.027 31 V CB -0.326 31.547 31.823 0.084 0.000 0.646 31 V HN 0.208 nan 8.190 nan 0.000 0.447 32 V N 0.956 120.883 119.914 0.022 0.000 2.343 32 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 32 V C 2.731 178.840 176.094 0.025 0.000 1.051 32 V CA 2.214 64.530 62.300 0.028 0.000 1.036 32 V CB -0.777 31.062 31.823 0.027 0.000 0.654 32 V HN 0.785 nan 8.190 nan 0.000 0.451 33 S N 0.140 115.843 115.700 0.005 0.000 2.382 33 S HA -0.158 4.312 4.470 -0.000 0.000 0.228 33 S C 1.944 176.597 174.600 0.088 0.000 1.027 33 S CA 1.698 59.910 58.200 0.019 0.000 0.991 33 S CB -0.621 62.554 63.200 -0.041 0.000 0.823 33 S HN 0.549 nan 8.310 nan 0.000 0.469 34 I N 1.243 121.860 120.570 0.079 0.000 2.286 34 I HA -0.069 4.101 4.170 -0.000 0.000 0.245 34 I C 2.403 178.600 176.117 0.133 0.000 1.104 34 I CA 1.150 62.556 61.300 0.176 0.000 1.397 34 I CB -0.365 37.703 38.000 0.113 0.000 1.072 34 I HN 0.276 nan 8.210 nan 0.000 0.417 35 I N 1.059 121.678 120.570 0.082 0.000 2.286 35 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 35 I C 1.606 177.752 176.117 0.048 0.000 1.115 35 I CA 1.285 62.622 61.300 0.062 0.000 1.392 35 I CB -0.407 37.623 38.000 0.050 0.000 1.065 35 I HN 0.315 nan 8.210 nan 0.000 0.418 36 N N 0.577 119.305 118.700 0.048 0.000 2.398 36 N HA 0.001 4.741 4.740 -0.000 0.000 0.188 36 N C 0.762 176.290 175.510 0.029 0.000 1.122 36 N CA 0.243 53.312 53.050 0.032 0.000 0.866 36 N CB 0.005 38.508 38.487 0.026 0.000 0.970 36 N HN 0.354 nan 8.380 nan 0.000 0.462 37 S N 0.993 116.724 115.700 0.051 0.000 2.686 37 S HA 0.222 4.692 4.470 -0.000 0.000 0.270 37 S C 0.790 175.370 174.600 -0.033 0.000 1.194 37 S CA -0.656 57.555 58.200 0.019 0.000 0.990 37 S CB 0.910 64.156 63.200 0.077 0.000 1.029 37 S HN 0.312 nan 8.310 nan 0.000 0.560 38 N N -0.501 118.139 118.700 -0.099 0.000 2.282 38 N HA 0.055 4.795 4.740 -0.000 0.000 0.240 38 N C -0.801 174.599 175.510 -0.184 0.000 1.182 38 N CA -0.382 52.601 53.050 -0.112 0.000 0.874 38 N CB -0.845 37.580 38.487 -0.102 0.000 1.126 38 N HN 0.689 nan 8.380 nan 0.000 0.516 39 N N 1.055 119.600 118.700 -0.258 0.000 2.439 39 N HA 0.205 4.945 4.740 -0.000 0.000 0.243 39 N C 1.044 176.391 175.510 -0.271 0.000 1.088 39 N CA -0.344 52.450 53.050 -0.425 0.000 0.940 39 N CB 0.655 38.581 38.487 -0.934 0.000 1.180 39 N HN 0.079 nan 8.380 nan 0.000 0.505 40 L N 2.397 123.481 121.223 -0.231 0.000 2.083 40 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 40 L C 2.585 179.330 176.870 -0.209 0.000 1.083 40 L CA 1.082 55.823 54.840 -0.165 0.000 0.752 40 L CB -0.269 41.709 42.059 -0.134 0.000 0.899 40 L HN 0.618 nan 8.230 nan 0.000 0.433 41 R N -0.556 119.740 120.500 -0.340 0.000 2.075 41 R HA -0.193 4.147 4.340 -0.000 0.000 0.232 41 R C 2.244 178.135 176.300 -0.681 0.000 1.126 41 R CA 1.583 57.355 56.100 -0.546 0.000 0.963 41 R CB -0.212 29.701 30.300 -0.645 0.000 0.858 41 R HN 0.272 nan 8.270 nan 0.000 0.435 42 W N 1.331 122.251 121.300 -0.633 0.000 2.338 42 W HA -0.107 4.553 4.660 0.000 0.000 0.304 42 W C 1.976 178.414 176.519 -0.136 0.000 1.212 42 W CA 0.948 58.079 57.345 -0.356 0.000 1.264 42 W CB -0.605 28.762 29.460 -0.155 0.000 1.142 42 W HN 0.137 nan 8.180 nan 0.000 0.512 43 K N -0.245 120.216 120.400 0.102 0.000 2.147 43 K HA -0.205 4.115 4.320 -0.000 0.000 0.205 43 K C 1.818 178.472 176.600 0.090 0.000 1.049 43 K CA 1.665 58.006 56.287 0.091 0.000 0.936 43 K CB -0.248 32.277 32.500 0.042 0.000 0.722 43 K HN -0.039 nan 8.250 nan 0.000 0.446 44 E N 0.482 120.697 120.200 0.024 0.000 2.047 44 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 44 E C 1.555 178.306 176.600 0.253 0.000 0.987 44 E CA 1.317 57.767 56.400 0.082 0.000 0.799 44 E CB -0.147 29.551 29.700 -0.002 0.000 0.752 44 E HN 0.268 nan 8.360 nan 0.000 0.449 45 W N 0.410 121.783 121.300 0.123 0.000 2.358 45 W HA -0.090 4.570 4.660 0.000 0.000 0.303 45 W C 2.176 178.772 176.519 0.127 0.000 1.208 45 W CA 0.846 58.255 57.345 0.105 0.000 1.274 45 W CB -1.396 28.099 29.460 0.058 0.000 1.138 45 W HN 0.259 nan 8.180 nan 0.000 0.515 46 L N 1.309 122.736 121.223 0.340 0.000 2.046 46 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 46 L C 2.043 179.098 176.870 0.308 0.000 1.077 46 L CA 2.481 57.493 54.840 0.287 0.000 0.747 46 L CB -1.379 40.795 42.059 0.192 0.000 0.896 46 L HN -0.051 nan 8.230 nan 0.000 0.432 47 N N -0.435 118.396 118.700 0.219 0.000 2.120 47 N HA -0.217 4.523 4.740 -0.000 0.000 0.188 47 N C 1.758 177.379 175.510 0.185 0.000 1.024 47 N CA 1.814 54.949 53.050 0.141 0.000 0.852 47 N CB -0.071 38.487 38.487 0.119 0.000 1.003 47 N HN 0.537 nan 8.380 nan 0.000 0.424 48 E N -1.203 119.162 120.200 0.274 0.000 2.106 48 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 48 E C 1.484 178.262 176.600 0.297 0.000 0.984 48 E CA 0.889 57.464 56.400 0.292 0.000 0.806 48 E CB -0.280 29.586 29.700 0.276 0.000 0.750 48 E HN 0.528 nan 8.360 nan 0.000 0.458 49 W N 1.738 123.101 121.300 0.105 0.000 2.358 49 W HA -0.161 4.499 4.660 -0.000 0.000 0.303 49 W C 1.716 178.266 176.519 0.051 0.000 1.208 49 W CA 1.341 58.724 57.345 0.063 0.000 1.274 49 W CB -0.295 29.196 29.460 0.051 0.000 1.138 49 W HN -0.049 nan 8.180 nan 0.000 0.515 50 L N -0.949 120.322 121.223 0.079 0.000 2.046 50 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 50 L C 2.428 179.227 176.870 -0.117 0.000 1.077 50 L CA 1.858 56.600 54.840 -0.164 0.000 0.747 50 L CB -1.191 40.823 42.059 -0.076 0.000 0.896 50 L HN 0.046 nan 8.230 nan 0.000 0.432 51 H N -0.707 118.350 119.070 -0.021 0.000 2.457 51 H HA -0.124 4.432 4.556 -0.000 0.000 0.294 51 H C 1.815 177.116 175.328 -0.045 0.000 1.064 51 H CA 0.737 56.774 56.048 -0.019 0.000 1.330 51 H CB 0.308 30.084 29.762 0.024 0.000 1.395 51 H HN 0.409 nan 8.280 nan 0.000 0.541 52 Q N -0.767 119.070 119.800 0.062 0.000 2.360 52 Q HA 0.127 4.467 4.340 -0.000 0.000 0.202 52 Q C 0.839 176.779 176.000 -0.100 0.000 0.915 52 Q CA 0.374 56.176 55.803 -0.003 0.000 0.943 52 Q CB 1.332 30.091 28.738 0.035 0.000 1.064 52 Q HN 0.595 nan 8.270 nan 0.000 0.511 53 G N 1.078 109.765 108.800 -0.188 0.000 2.134 53 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.209 53 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.209 53 G C 0.026 174.666 174.900 -0.433 0.000 0.993 53 G CA -0.121 44.835 45.100 -0.241 0.000 0.669 53 G HN 0.355 nan 8.290 nan 0.000 0.519 54 Q N -1.480 117.804 119.800 -0.860 0.000 2.453 54 Q HA -0.161 4.179 4.340 -0.000 0.000 0.294 54 Q C -1.930 173.701 176.000 -0.616 0.000 1.295 54 Q CA 0.900 55.758 55.803 -1.576 0.000 0.853 54 Q CB -1.442 26.587 28.738 -1.181 0.000 1.193 54 Q HN 0.660 nan 8.270 nan 0.000 0.461 55 P HA 0.007 nan 4.420 nan 0.000 0.264 55 P C -0.487 176.993 177.300 0.300 0.000 1.193 55 P CA 0.778 63.914 63.100 0.060 0.000 0.763 55 P CB 0.673 32.412 31.700 0.065 0.000 0.810 56 K N 3.301 123.814 120.400 0.188 0.000 2.371 56 K HA 0.612 4.932 4.320 -0.000 0.000 0.251 56 K C -0.318 176.339 176.600 0.095 0.000 0.934 56 K CA -0.848 55.552 56.287 0.188 0.000 0.798 56 K CB 2.105 34.720 32.500 0.191 0.000 1.204 56 K HN 0.401 nan 8.250 nan 0.000 0.427 57 I N 3.836 124.446 120.570 0.067 0.000 2.362 57 I HA 0.368 4.538 4.170 -0.000 0.000 0.289 57 I C -0.513 175.618 176.117 0.024 0.000 0.994 57 I CA -0.742 60.578 61.300 0.034 0.000 1.158 57 I CB 1.188 39.198 38.000 0.017 0.000 1.315 57 I HN 0.384 nan 8.210 nan 0.000 0.451 58 I N 7.568 128.151 120.570 0.021 0.000 2.354 58 I HA 0.375 4.545 4.170 -0.000 0.000 0.286 58 I C 0.041 176.163 176.117 0.008 0.000 1.007 58 I CA -0.708 60.602 61.300 0.016 0.000 1.167 58 I CB 1.265 39.277 38.000 0.021 0.000 1.320 58 I HN 0.335 nan 8.210 nan 0.000 0.458 59 V N 3.536 123.452 119.914 0.002 0.000 3.166 59 V HA 0.736 4.856 4.120 -0.000 0.000 0.317 59 V C -0.611 175.482 176.094 -0.003 0.000 1.136 59 V CA -0.808 61.491 62.300 -0.002 0.000 1.035 59 V CB 2.034 33.853 31.823 -0.007 0.000 1.110 59 V HN 0.809 nan 8.190 nan 0.000 0.450 60 K N 0.723 121.121 120.400 -0.004 0.000 2.443 60 K HA 0.905 5.225 4.320 -0.000 0.000 0.251 60 K C -1.229 175.367 176.600 -0.007 0.000 0.972 60 K CA -0.727 55.557 56.287 -0.004 0.000 0.833 60 K CB 2.426 34.925 32.500 -0.002 0.000 1.317 60 K HN 1.332 nan 8.250 nan 0.000 0.441 61 V N -1.718 118.191 119.914 -0.007 0.000 3.007 61 V HA 0.445 4.565 4.120 -0.000 0.000 0.311 61 V C -0.480 175.610 176.094 -0.007 0.000 1.120 61 V CA -0.910 61.385 62.300 -0.009 0.000 0.980 61 V CB 1.724 33.539 31.823 -0.013 0.000 1.033 61 V HN 1.054 nan 8.190 nan 0.000 0.429 62 N N 0.881 119.577 118.700 -0.007 0.000 2.321 62 N HA 0.311 5.051 4.740 -0.000 0.000 0.242 62 N C 0.036 175.543 175.510 -0.005 0.000 1.141 62 N CA 0.218 53.265 53.050 -0.005 0.000 0.864 62 N CB 0.677 39.162 38.487 -0.004 0.000 1.100 62 N HN 1.022 nan 8.380 nan 0.000 0.510 63 S N -0.753 114.943 115.700 -0.007 0.000 2.547 63 S HA 0.199 4.669 4.470 -0.000 0.000 0.270 63 S C 0.165 174.760 174.600 -0.009 0.000 1.150 63 S CA -0.916 57.279 58.200 -0.007 0.000 0.850 63 S CB 1.548 64.743 63.200 -0.008 0.000 1.118 63 S HN 0.023 nan 8.310 nan 0.000 0.461 64 L N 1.362 122.580 121.223 -0.007 0.000 2.109 64 L HA 0.165 4.505 4.340 -0.000 0.000 0.207 64 L C 1.670 178.533 176.870 -0.012 0.000 1.086 64 L CA 2.071 56.906 54.840 -0.008 0.000 0.760 64 L CB -1.027 41.029 42.059 -0.005 0.000 0.910 64 L HN 0.835 nan 8.230 nan 0.000 0.437 65 D N -0.123 120.270 120.400 -0.012 0.000 2.149 65 D HA -0.243 4.397 4.640 -0.000 0.000 0.198 65 D C 2.051 178.338 176.300 -0.021 0.000 0.990 65 D CA 1.425 55.416 54.000 -0.016 0.000 0.839 65 D CB 0.019 40.810 40.800 -0.013 0.000 0.948 65 D HN 0.550 nan 8.370 nan 0.000 0.460 66 E N -0.280 119.909 120.200 -0.020 0.000 2.150 66 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 66 E C 2.062 178.644 176.600 -0.030 0.000 0.985 66 E CA 0.245 56.631 56.400 -0.024 0.000 0.814 66 E CB 0.172 29.860 29.700 -0.019 0.000 0.752 66 E HN 0.143 nan 8.360 nan 0.000 0.466 67 I N 1.299 121.854 120.570 -0.026 0.000 2.202 67 I HA -0.257 3.913 4.170 -0.000 0.000 0.242 67 I C 2.213 178.304 176.117 -0.043 0.000 1.091 67 I CA 0.922 62.205 61.300 -0.029 0.000 1.368 67 I CB -0.755 37.234 38.000 -0.018 0.000 1.058 67 I HN 0.220 nan 8.210 nan 0.000 0.410 68 I N 0.544 121.091 120.570 -0.039 0.000 2.286 68 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 68 I C 2.679 178.753 176.117 -0.072 0.000 1.115 68 I CA 1.137 62.406 61.300 -0.052 0.000 1.392 68 I CB -1.473 36.506 38.000 -0.035 0.000 1.065 68 I HN 0.139 nan 8.210 nan 0.000 0.418 69 S N 0.891 116.556 115.700 -0.058 0.000 2.359 69 S HA -0.140 4.330 4.470 -0.000 0.000 0.224 69 S C 2.049 176.601 174.600 -0.080 0.000 1.035 69 S CA 1.079 59.243 58.200 -0.061 0.000 1.018 69 S CB -0.104 63.069 63.200 -0.044 0.000 0.876 69 S HN 0.367 nan 8.310 nan 0.000 0.448 70 R N 1.554 122.007 120.500 -0.079 0.000 2.092 70 R HA 0.156 4.496 4.340 -0.000 0.000 0.231 70 R C 2.442 178.653 176.300 -0.147 0.000 1.119 70 R CA 1.195 57.241 56.100 -0.091 0.000 0.970 70 R CB -1.312 28.947 30.300 -0.068 0.000 0.864 70 R HN 0.452 nan 8.270 nan 0.000 0.440 71 A N 1.743 124.455 122.820 -0.180 0.000 1.902 71 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 71 A C 2.207 179.521 177.584 -0.451 0.000 1.181 71 A CA 1.336 53.163 52.037 -0.349 0.000 0.623 71 A CB -0.335 18.496 19.000 -0.282 0.000 0.818 71 A HN 0.059 nan 8.150 nan 0.000 0.443 72 K N 0.183 120.423 120.400 -0.266 0.000 2.026 72 K HA -0.140 4.180 4.320 -0.000 0.000 0.208 72 K C 1.893 178.387 176.600 -0.177 0.000 1.048 72 K CA 1.527 57.688 56.287 -0.209 0.000 0.929 72 K CB -0.274 32.154 32.500 -0.120 0.000 0.713 72 K HN 0.390 nan 8.250 nan 0.000 0.439 73 K N 0.122 120.438 120.400 -0.141 0.000 2.057 73 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 73 K C 2.150 178.690 176.600 -0.099 0.000 1.049 73 K CA 1.155 57.384 56.287 -0.096 0.000 0.931 73 K CB -0.213 32.243 32.500 -0.074 0.000 0.714 73 K HN 0.180 nan 8.250 nan 0.000 0.440 74 A N 1.879 124.605 122.820 -0.157 0.000 1.902 74 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 74 A C 2.153 179.695 177.584 -0.070 0.000 1.181 74 A CA 1.662 53.630 52.037 -0.114 0.000 0.623 74 A CB -0.390 18.521 19.000 -0.148 0.000 0.818 74 A HN 0.352 nan 8.150 nan 0.000 0.443 75 E N 0.372 120.422 120.200 -0.249 0.000 2.051 75 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 75 E C 2.112 178.737 176.600 0.041 0.000 0.991 75 E CA 2.183 58.529 56.400 -0.090 0.000 0.799 75 E CB -0.470 29.066 29.700 -0.274 0.000 0.748 75 E HN 0.669 nan 8.360 nan 0.000 0.449 76 T N -1.244 113.305 114.554 -0.010 0.000 2.915 76 T HA -0.051 4.299 4.350 -0.000 0.000 0.269 76 T C 1.915 176.650 174.700 0.059 0.000 1.071 76 T CA 1.066 63.180 62.100 0.024 0.000 1.132 76 T CB -0.238 68.628 68.868 -0.002 0.000 0.878 76 T HN 0.110 nan 8.240 nan 0.000 0.479 77 M N 1.115 120.756 119.600 0.069 0.000 2.563 77 M HA 0.248 4.728 4.480 -0.000 0.000 0.231 77 M C -0.084 176.334 176.300 0.198 0.000 1.136 77 M CA -0.129 55.234 55.300 0.106 0.000 1.026 77 M CB -0.182 32.461 32.600 0.072 0.000 1.597 77 M HN 0.147 nan 8.290 nan 0.000 0.495 78 N N 1.728 120.568 118.700 0.233 0.000 2.740 78 N HA -0.148 4.592 4.740 -0.000 0.000 0.248 78 N C -1.081 174.780 175.510 0.585 0.000 1.062 78 N CA 0.788 54.063 53.050 0.374 0.000 0.704 78 N CB -1.638 37.017 38.487 0.279 0.000 0.968 78 N HN 0.409 nan 8.380 nan 0.000 0.547 79 L N -0.162 121.303 121.223 0.404 0.000 2.334 79 L HA 0.572 4.912 4.340 -0.000 0.000 0.272 79 L C -1.972 174.859 176.870 -0.065 0.000 1.020 79 L CA -1.940 53.034 54.840 0.225 0.000 0.812 79 L CB 1.251 43.366 42.059 0.092 0.000 1.264 79 L HN -0.231 nan 8.230 nan 0.000 0.439 80 P HA 0.199 nan 4.420 nan 0.000 0.271 80 P C -1.221 175.917 177.300 -0.270 0.000 1.216 80 P CA 0.085 62.646 63.100 -0.898 0.000 0.776 80 P CB 0.393 31.421 31.700 -1.120 0.000 0.881 81 F N -0.899 118.888 119.950 -0.273 0.000 2.631 81 F HA 0.768 5.295 4.527 0.000 0.000 0.308 81 F C -1.234 174.489 175.800 -0.128 0.000 1.097 81 F CA -1.131 56.767 58.000 -0.171 0.000 0.952 81 F CB 1.360 40.295 39.000 -0.108 0.000 1.307 81 F HN 0.282 nan 8.300 nan 0.000 0.450 82 S N 2.327 118.022 115.700 -0.009 0.000 2.619 82 S HA 0.717 5.187 4.470 -0.000 0.000 0.280 82 S C -1.272 173.344 174.600 0.027 0.000 1.150 82 S CA -0.624 57.520 58.200 -0.093 0.000 0.978 82 S CB 1.149 64.264 63.200 -0.141 0.000 1.041 82 S HN 0.785 nan 8.310 nan 0.000 0.485 83 I N 4.069 124.663 120.570 0.040 0.000 2.307 83 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 83 I C -0.579 175.502 176.117 -0.061 0.000 1.021 83 I CA -0.783 60.537 61.300 0.034 0.000 1.224 83 I CB 0.817 38.870 38.000 0.088 0.000 1.376 83 I HN 0.531 nan 8.210 nan 0.000 0.470 84 I N 6.576 127.088 120.570 -0.097 0.000 2.353 84 I HA 0.350 4.520 4.170 -0.000 0.000 0.293 84 I C 0.266 176.329 176.117 -0.090 0.000 0.992 84 I CA -0.401 60.790 61.300 -0.181 0.000 1.268 84 I CB 1.208 39.067 38.000 -0.235 0.000 1.387 84 I HN 0.586 nan 8.210 nan 0.000 0.478 85 E N 3.625 123.782 120.200 -0.072 0.000 2.238 85 E HA 0.221 4.571 4.350 -0.000 0.000 0.267 85 E C -0.837 175.780 176.600 0.029 0.000 0.887 85 E CA -0.839 55.555 56.400 -0.010 0.000 0.769 85 E CB 2.388 32.088 29.700 0.000 0.000 1.187 85 E HN 0.452 nan 8.360 nan 0.000 0.416 86 D N 1.070 121.491 120.400 0.035 0.000 2.400 86 D HA 0.022 4.662 4.640 -0.000 0.000 0.238 86 D C 0.225 176.557 176.300 0.053 0.000 1.157 86 D CA 0.215 54.246 54.000 0.051 0.000 0.889 86 D CB 1.361 42.181 40.800 0.034 0.000 1.199 86 D HN 0.560 nan 8.370 nan 0.000 0.436 87 A N 1.989 124.844 122.820 0.057 0.000 2.218 87 A HA 0.289 4.609 4.320 -0.000 0.000 0.209 87 A C 1.452 179.053 177.584 0.028 0.000 1.168 87 A CA 0.872 52.935 52.037 0.044 0.000 0.804 87 A CB -0.209 18.813 19.000 0.037 0.000 0.834 87 A HN 0.863 nan 8.150 nan 0.000 0.482 88 G N -0.035 108.780 108.800 0.025 0.000 2.249 88 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.273 88 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.273 88 G C 0.758 175.666 174.900 0.014 0.000 1.036 88 G CA 0.672 45.783 45.100 0.018 0.000 0.824 88 G HN 0.370 nan 8.290 nan 0.000 0.504 89 K N -0.758 119.650 120.400 0.014 0.000 2.361 89 K HA 0.129 4.449 4.320 -0.000 0.000 0.196 89 K C 1.502 178.107 176.600 0.008 0.000 1.039 89 K CA 1.127 57.419 56.287 0.009 0.000 1.001 89 K CB 0.270 32.774 32.500 0.007 0.000 0.795 89 K HN 0.524 nan 8.250 nan 0.000 0.495 90 T N -0.702 113.858 114.554 0.010 0.000 2.678 90 T HA 0.120 4.469 4.350 -0.000 0.000 0.260 90 T C 0.929 175.634 174.700 0.009 0.000 0.932 90 T CA -0.379 61.726 62.100 0.009 0.000 1.043 90 T CB 0.919 69.793 68.868 0.009 0.000 1.413 90 T HN 0.006 nan 8.240 nan 0.000 0.568 91 Q N -0.032 119.773 119.800 0.008 0.000 2.045 91 Q HA -0.142 4.198 4.340 -0.000 0.000 0.215 91 Q C 0.693 176.698 176.000 0.009 0.000 1.026 91 Q CA 1.468 57.275 55.803 0.008 0.000 0.885 91 Q CB -0.745 27.997 28.738 0.007 0.000 0.984 91 Q HN 0.502 nan 8.270 nan 0.000 0.414 92 L N 2.202 123.431 121.223 0.011 0.000 2.514 92 L HA -0.047 4.293 4.340 -0.000 0.000 0.280 92 L C 0.640 177.518 176.870 0.012 0.000 1.223 92 L CA -0.177 54.670 54.840 0.011 0.000 0.864 92 L CB 0.131 42.198 42.059 0.014 0.000 1.118 92 L HN 0.217 nan 8.230 nan 0.000 0.494 93 E N 3.391 123.598 120.200 0.011 0.000 2.373 93 E HA 0.204 4.554 4.350 -0.000 0.000 0.267 93 E C -2.159 174.450 176.600 0.014 0.000 1.032 93 E CA -1.807 54.600 56.400 0.011 0.000 0.889 93 E CB 0.457 30.163 29.700 0.009 0.000 0.984 93 E HN 0.292 nan 8.360 nan 0.000 0.425 94 P HA 0.047 nan 4.420 nan 0.000 0.269 94 P C 0.710 178.020 177.300 0.017 0.000 1.209 94 P CA 0.662 63.773 63.100 0.019 0.000 0.776 94 P CB 0.513 32.224 31.700 0.018 0.000 0.876 95 G N 0.893 109.705 108.800 0.020 0.000 2.195 95 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.246 95 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.246 95 G C 0.280 175.187 174.900 0.012 0.000 0.984 95 G CA 0.076 45.185 45.100 0.016 0.000 0.633 95 G HN 0.613 nan 8.290 nan 0.000 0.525 96 T N 1.960 116.522 114.554 0.013 0.000 2.853 96 T HA 0.452 4.802 4.350 -0.000 0.000 0.298 96 T C 1.008 175.712 174.700 0.007 0.000 0.978 96 T CA 0.073 62.179 62.100 0.010 0.000 1.152 96 T CB 0.903 69.778 68.868 0.011 0.000 0.914 96 T HN 0.320 nan 8.240 nan 0.000 0.539 97 I N 4.014 124.586 120.570 0.004 0.000 2.517 97 I HA 0.060 4.230 4.170 -0.000 0.000 0.285 97 I C 1.822 177.938 176.117 -0.001 0.000 1.106 97 I CA -0.036 61.263 61.300 -0.001 0.000 1.402 97 I CB 1.027 39.027 38.000 -0.001 0.000 1.399 97 I HN 0.835 nan 8.210 nan 0.000 0.535 98 T N 1.457 116.008 114.554 -0.004 0.000 3.018 98 T HA 0.141 4.491 4.350 -0.000 0.000 0.246 98 T C 0.441 175.139 174.700 -0.003 0.000 1.026 98 T CA 0.094 62.195 62.100 0.001 0.000 1.081 98 T CB 0.141 69.015 68.868 0.010 0.000 0.970 98 T HN 0.748 nan 8.240 nan 0.000 0.475 99 C N 0.126 119.419 119.300 -0.012 0.000 3.306 99 C HA 0.875 5.335 4.460 -0.000 0.000 0.335 99 C C -1.906 173.074 174.990 -0.017 0.000 1.382 99 C CA -1.597 57.413 59.018 -0.012 0.000 1.254 99 C CB 0.867 28.603 27.740 -0.007 0.000 1.555 99 C HN 0.550 nan 8.230 nan 0.000 0.463 100 L N 1.656 122.873 121.223 -0.011 0.000 2.381 100 L HA 0.866 5.206 4.340 -0.000 0.000 0.274 100 L C 0.065 176.931 176.870 -0.006 0.000 0.988 100 L CA 0.178 55.019 54.840 0.002 0.000 0.824 100 L CB 1.625 43.685 42.059 0.003 0.000 1.263 100 L HN 1.326 nan 8.230 nan 0.000 0.410 101 G N 5.451 114.247 108.800 -0.008 0.000 2.388 101 G HA2 0.710 4.670 3.960 -0.000 0.000 0.330 101 G HA3 0.710 4.670 3.960 -0.000 0.000 0.330 101 G C -1.126 173.754 174.900 -0.033 0.000 1.142 101 G CA -0.482 44.596 45.100 -0.037 0.000 0.908 101 G HN 0.619 nan 8.290 nan 0.000 0.473 102 I N 1.134 121.658 120.570 -0.077 0.000 2.569 102 I HA 0.680 4.850 4.170 -0.000 0.000 0.290 102 I C 0.569 176.569 176.117 -0.194 0.000 1.088 102 I CA -0.149 61.095 61.300 -0.093 0.000 1.047 102 I CB 2.107 40.066 38.000 -0.069 0.000 1.237 102 I HN 1.057 nan 8.210 nan 0.000 0.421 103 G N 6.333 114.978 108.800 -0.257 0.000 2.500 103 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.209 103 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.209 103 G C -3.214 171.410 174.900 -0.461 0.000 1.283 103 G CA -1.159 43.728 45.100 -0.354 0.000 0.960 103 G HN 0.385 nan 8.290 nan 0.000 0.528 104 P HA 0.497 nan 4.420 nan 0.000 0.269 104 P C 0.039 177.118 177.300 -0.369 0.000 1.209 104 P CA 1.142 63.852 63.100 -0.651 0.000 0.776 104 P CB 1.235 32.373 31.700 -0.935 0.000 0.876 105 A N 3.564 126.093 122.820 -0.486 0.000 2.610 105 A HA 0.660 4.980 4.320 -0.000 0.000 0.291 105 A C -2.996 174.140 177.584 -0.746 0.000 1.086 105 A CA -1.761 49.732 52.037 -0.906 0.000 0.677 105 A CB 0.414 18.947 19.000 -0.779 0.000 1.278 105 A HN 0.236 nan 8.150 nan 0.000 0.414 106 P HA 0.040 nan 4.420 nan 0.000 0.264 106 P C 0.754 177.882 177.300 -0.287 0.000 1.183 106 P CA 0.480 63.299 63.100 -0.467 0.000 0.763 106 P CB 0.577 32.043 31.700 -0.390 0.000 0.807 107 E N 3.148 123.247 120.200 -0.168 0.000 2.086 107 E HA -0.360 3.990 4.350 -0.000 0.000 0.200 107 E C 1.127 177.668 176.600 -0.099 0.000 1.012 107 E CA 1.801 58.136 56.400 -0.108 0.000 0.812 107 E CB -0.164 29.501 29.700 -0.058 0.000 0.743 107 E HN 0.355 nan 8.360 nan 0.000 0.453 108 N N 0.091 118.738 118.700 -0.088 0.000 2.223 108 N HA -0.108 4.632 4.740 -0.000 0.000 0.185 108 N C 1.801 177.267 175.510 -0.073 0.000 1.016 108 N CA 0.781 53.792 53.050 -0.065 0.000 0.863 108 N CB -0.130 38.331 38.487 -0.044 0.000 0.983 108 N HN 0.247 nan 8.380 nan 0.000 0.429 109 L N -0.423 120.733 121.223 -0.112 0.000 2.044 109 L HA -0.052 4.288 4.340 -0.000 0.000 0.205 109 L C 2.038 178.844 176.870 -0.106 0.000 1.075 109 L CA 0.666 55.443 54.840 -0.105 0.000 0.747 109 L CB -0.440 41.525 42.059 -0.157 0.000 0.903 109 L HN -0.021 nan 8.230 nan 0.000 0.435 110 V N -0.203 119.625 119.914 -0.142 0.000 2.343 110 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 110 V C 1.982 178.028 176.094 -0.080 0.000 1.051 110 V CA 1.850 64.078 62.300 -0.120 0.000 1.036 110 V CB -0.538 31.201 31.823 -0.141 0.000 0.654 110 V HN 0.417 nan 8.190 nan 0.000 0.451 111 D N 0.407 120.765 120.400 -0.070 0.000 2.264 111 D HA -0.104 4.536 4.640 -0.000 0.000 0.208 111 D C 2.364 178.639 176.300 -0.041 0.000 0.966 111 D CA 1.527 55.498 54.000 -0.049 0.000 0.864 111 D CB -0.215 40.561 40.800 -0.041 0.000 0.933 111 D HN 0.613 nan 8.370 nan 0.000 0.499 112 S N -0.378 115.297 115.700 -0.043 0.000 2.474 112 S HA -0.049 4.421 4.470 -0.000 0.000 0.235 112 S C 1.947 176.526 174.600 -0.035 0.000 0.997 112 S CA 0.436 58.616 58.200 -0.033 0.000 0.949 112 S CB -0.249 62.934 63.200 -0.029 0.000 0.766 112 S HN 0.272 nan 8.310 nan 0.000 0.517 113 I N 1.446 121.990 120.570 -0.043 0.000 2.810 113 I HA 0.027 4.197 4.170 -0.000 0.000 0.262 113 I C 2.299 178.391 176.117 -0.042 0.000 1.131 113 I CA 1.270 62.543 61.300 -0.045 0.000 1.453 113 I CB -0.072 37.895 38.000 -0.056 0.000 1.161 113 I HN 0.488 nan 8.210 nan 0.000 0.444 114 T N -2.761 111.769 114.554 -0.041 0.000 3.040 114 T HA 0.200 4.550 4.350 -0.000 0.000 0.266 114 T C 1.752 176.435 174.700 -0.028 0.000 1.005 114 T CA 0.393 62.472 62.100 -0.034 0.000 0.906 114 T CB 0.249 69.095 68.868 -0.036 0.000 1.082 114 T HN 0.265 nan 8.240 nan 0.000 0.531 115 G N 2.926 111.709 108.800 -0.028 0.000 2.516 115 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.221 115 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.221 115 G C 1.238 176.127 174.900 -0.018 0.000 1.107 115 G CA 1.140 46.227 45.100 -0.022 0.000 0.747 115 G HN 0.744 nan 8.290 nan 0.000 0.567 116 D N -0.339 120.050 120.400 -0.018 0.000 2.349 116 D HA 0.063 4.703 4.640 -0.000 0.000 0.214 116 D C 0.949 177.240 176.300 -0.014 0.000 1.063 116 D CA -0.238 53.753 54.000 -0.015 0.000 0.847 116 D CB -0.099 40.692 40.800 -0.015 0.000 0.933 116 D HN 0.240 nan 8.370 nan 0.000 0.513 117 L N 0.608 121.822 121.223 -0.015 0.000 2.357 117 L HA 0.322 4.662 4.340 -0.000 0.000 0.273 117 L C 0.752 177.616 176.870 -0.010 0.000 1.080 117 L CA -0.782 54.050 54.840 -0.013 0.000 0.803 117 L CB 1.257 43.307 42.059 -0.015 0.000 1.174 117 L HN -0.332 nan 8.230 nan 0.000 0.443 118 K N 2.139 122.535 120.400 -0.008 0.000 2.185 118 K HA 0.410 4.730 4.320 -0.000 0.000 0.271 118 K C -0.545 176.053 176.600 -0.004 0.000 1.013 118 K CA -0.567 55.717 56.287 -0.005 0.000 0.943 118 K CB 1.035 33.532 32.500 -0.004 0.000 0.998 118 K HN 0.391 nan 8.250 nan 0.000 0.468 119 L N 3.063 124.285 121.223 -0.002 0.000 2.461 119 L HA 0.039 4.379 4.340 -0.000 0.000 0.272 119 L C 0.546 177.417 176.870 0.001 0.000 1.197 119 L CA -0.374 54.466 54.840 0.001 0.000 0.836 119 L CB 0.022 42.082 42.059 0.002 0.000 1.105 119 L HN 0.463 nan 8.230 nan 0.000 0.477 120 L N 0.000 121.225 121.223 0.003 0.000 2.949 120 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 120 L CA 0.000 54.843 54.840 0.004 0.000 0.813 120 L CB 0.000 42.063 42.059 0.007 0.000 0.961 120 L HN 0.000 nan 8.230 nan 0.000 0.502