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 3moa_1_H DATA FIRST_RESID 1 DATA SEQUENCE RITLKESGPP LVKPTQTLTL TcSFSGFSLS DFGVGWIRQP PGKALEWLAI DATA SEQUENCE IYSDDDKRYS PSLNTRLTIT KDTSKNQVVL VVSPVDTATY FcAHRRGPTM DATA SEQUENCE DVWGQGITVT ISSTSTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKR VEPKSCD 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.325 176.300 0.042 0.000 0.893 1 R CA 0.000 56.117 56.100 0.028 0.000 0.921 1 R CB 0.000 30.315 30.300 0.025 0.000 0.687 2 I N 3.034 123.624 120.570 0.033 0.000 2.371 2 I HA 0.239 4.491 4.170 0.137 0.000 0.290 2 I C -0.329 175.837 176.117 0.081 0.000 1.028 2 I CA 0.355 61.694 61.300 0.065 0.000 1.345 2 I CB 1.667 39.638 38.000 -0.048 0.000 1.407 2 I HN -0.012 nan 8.210 nan 0.000 0.501 3 T N 7.082 121.710 114.554 0.124 0.000 2.893 3 T HA 0.695 5.127 4.350 0.137 0.000 0.293 3 T C -0.612 174.189 174.700 0.169 0.000 1.027 3 T CA -0.563 61.608 62.100 0.118 0.000 0.988 3 T CB 1.807 70.725 68.868 0.084 0.000 1.043 3 T HN 0.156 nan 8.240 nan 0.000 0.461 4 L N 2.068 123.385 121.223 0.156 0.000 2.370 4 L HA 0.736 5.159 4.340 0.137 0.000 0.266 4 L C -0.281 176.664 176.870 0.125 0.000 1.002 4 L CA -0.698 54.242 54.840 0.167 0.000 0.818 4 L CB 1.989 44.132 42.059 0.139 0.000 1.325 4 L HN 0.430 nan 8.230 nan 0.000 0.418 5 K N 1.423 121.891 120.400 0.113 0.000 2.553 5 K HA 0.473 4.875 4.320 0.137 0.000 0.250 5 K C -1.417 175.250 176.600 0.110 0.000 0.953 5 K CA -0.631 55.718 56.287 0.103 0.000 0.800 5 K CB 1.752 34.302 32.500 0.082 0.000 1.243 5 K HN 0.588 nan 8.250 nan 0.000 0.435 6 E N 1.284 121.564 120.200 0.134 0.000 2.313 6 E HA 0.227 4.659 4.350 0.137 0.000 0.276 6 E C -0.694 175.992 176.600 0.144 0.000 1.031 6 E CA -0.216 56.299 56.400 0.191 0.000 0.857 6 E CB 1.444 31.296 29.700 0.254 0.000 1.040 6 E HN 0.538 nan 8.360 nan 0.000 0.408 7 S N 0.778 116.562 115.700 0.141 0.000 2.595 7 S HA 0.953 5.505 4.470 0.137 0.000 0.281 7 S C 0.006 174.637 174.600 0.052 0.000 1.117 7 S CA -0.363 57.885 58.200 0.080 0.000 0.873 7 S CB 2.166 65.400 63.200 0.057 0.000 1.108 7 S HN 0.778 nan 8.310 nan 0.000 0.477 8 G N 0.596 109.407 108.800 0.017 0.000 2.324 8 G HA2 0.479 4.521 3.960 0.137 0.000 0.293 8 G HA3 0.479 4.521 3.960 0.137 0.000 0.293 8 G C -3.513 171.375 174.900 -0.021 0.000 1.297 8 G CA -0.707 44.381 45.100 -0.020 0.000 0.853 8 G HN 0.740 nan 8.290 nan 0.000 0.535 9 P HA 0.355 nan 4.420 nan 0.000 0.278 9 P C -2.115 175.176 177.300 -0.014 0.000 1.238 9 P CA -1.260 61.827 63.100 -0.020 0.000 0.794 9 P CB 1.893 33.577 31.700 -0.025 0.000 0.955 10 P HA 0.123 nan 4.420 nan 0.000 0.235 10 P C 0.033 177.356 177.300 0.039 0.000 1.177 10 P CA 0.591 63.702 63.100 0.019 0.000 0.785 10 P CB 0.441 32.150 31.700 0.015 0.000 0.885 11 L N -0.088 121.161 121.223 0.043 0.000 2.438 11 L HA 0.482 4.904 4.340 0.137 0.000 0.270 11 L C -1.294 175.607 176.870 0.050 0.000 0.972 11 L CA -0.923 53.964 54.840 0.078 0.000 0.831 11 L CB 2.351 44.484 42.059 0.124 0.000 1.273 11 L HN -0.377 nan 8.230 nan 0.000 0.405 12 V N 3.843 123.785 119.914 0.046 0.000 2.841 12 V HA 0.554 4.757 4.120 0.137 0.000 0.310 12 V C -0.396 175.710 176.094 0.020 0.000 1.090 12 V CA -1.038 61.272 62.300 0.015 0.000 0.930 12 V CB 2.170 33.982 31.823 -0.017 0.000 1.014 12 V HN 0.656 nan 8.190 nan 0.000 0.425 13 K N 2.961 123.363 120.400 0.004 0.000 2.098 13 K HA 0.471 4.873 4.320 0.137 0.000 0.261 13 K C -2.664 173.926 176.600 -0.016 0.000 0.987 13 K CA -1.687 54.596 56.287 -0.007 0.000 0.916 13 K CB 0.998 33.490 32.500 -0.014 0.000 1.039 13 K HN 0.353 nan 8.250 nan 0.000 0.455 14 P HA -0.133 nan 4.420 nan 0.000 0.265 14 P C 0.219 177.504 177.300 -0.025 0.000 1.187 14 P CA 0.986 64.073 63.100 -0.023 0.000 0.766 14 P CB 0.406 32.089 31.700 -0.028 0.000 0.820 15 T N -1.689 112.850 114.554 -0.025 0.000 7.113 15 T HA -0.220 4.212 4.350 0.137 0.000 0.290 15 T C 0.363 175.045 174.700 -0.030 0.000 2.138 15 T CA 0.663 62.747 62.100 -0.027 0.000 3.555 15 T CB -2.105 66.748 68.868 -0.025 0.000 1.347 15 T HN 0.512 nan 8.240 nan 0.000 0.958 16 Q N 1.179 120.961 119.800 -0.031 0.000 2.316 16 Q HA 0.584 5.006 4.340 0.137 0.000 0.215 16 Q C -0.215 175.757 176.000 -0.046 0.000 1.020 16 Q CA -0.188 55.594 55.803 -0.035 0.000 0.970 16 Q CB 0.765 29.485 28.738 -0.030 0.000 1.187 16 Q HN 0.428 nan 8.270 nan 0.000 0.546 17 T N 1.587 116.109 114.554 -0.053 0.000 2.767 17 T HA 0.378 4.810 4.350 0.137 0.000 0.284 17 T C -0.864 173.784 174.700 -0.086 0.000 0.973 17 T CA -0.560 61.499 62.100 -0.070 0.000 0.996 17 T CB 0.527 69.356 68.868 -0.066 0.000 0.927 17 T HN 0.238 nan 8.240 nan 0.000 0.456 18 L N 3.985 125.138 121.223 -0.117 0.000 2.275 18 L HA 0.575 4.998 4.340 0.137 0.000 0.288 18 L C -0.249 176.509 176.870 -0.187 0.000 1.046 18 L CA 0.207 54.953 54.840 -0.157 0.000 0.805 18 L CB 1.157 43.091 42.059 -0.208 0.000 1.193 18 L HN 0.560 nan 8.230 nan 0.000 0.426 19 T N 6.703 121.156 114.554 -0.168 0.000 2.791 19 T HA 0.572 5.004 4.350 0.137 0.000 0.288 19 T C -0.390 174.200 174.700 -0.183 0.000 0.999 19 T CA -0.274 61.726 62.100 -0.168 0.000 0.952 19 T CB 0.618 69.424 68.868 -0.103 0.000 0.938 19 T HN 0.441 nan 8.240 nan 0.000 0.444 20 L N 2.895 123.959 121.223 -0.265 0.000 2.329 20 L HA 0.626 5.048 4.340 0.137 0.000 0.279 20 L C 0.181 177.023 176.870 -0.048 0.000 1.014 20 L CA -0.792 53.912 54.840 -0.227 0.000 0.814 20 L CB 1.981 43.744 42.059 -0.494 0.000 1.257 20 L HN 0.535 nan 8.230 nan 0.000 0.424 21 T N 0.872 115.514 114.554 0.146 0.000 2.807 21 T HA 0.252 4.684 4.350 0.137 0.000 0.279 21 T C -0.859 174.066 174.700 0.375 0.000 0.993 21 T CA -0.350 61.896 62.100 0.243 0.000 0.970 21 T CB 1.568 70.506 68.868 0.116 0.000 0.950 21 T HN 0.584 nan 8.240 nan 0.000 0.441 22 c N 3.465 122.307 118.600 0.403 0.000 2.295 22 c HA 0.715 5.367 4.570 0.137 0.000 0.331 22 c C 0.228 174.422 174.090 0.173 0.000 1.280 22 c CA -0.259 56.204 56.329 0.224 0.000 1.746 22 c CB -0.678 41.850 42.510 0.031 0.000 2.328 22 c HN 0.880 nan 8.230 nan 0.000 0.521 23 S N 5.215 120.978 115.700 0.105 0.000 2.454 23 S HA 0.813 5.366 4.470 0.137 0.000 0.306 23 S C -0.733 173.887 174.600 0.033 0.000 1.100 23 S CA -0.377 57.806 58.200 -0.027 0.000 1.087 23 S CB 0.754 63.931 63.200 -0.038 0.000 1.019 23 S HN 0.696 nan 8.310 nan 0.000 0.480 24 F N 0.214 120.114 119.950 -0.083 0.000 2.620 24 F HA 0.926 5.468 4.527 0.025 0.000 0.320 24 F C -0.146 175.535 175.800 -0.199 0.000 1.069 24 F CA -1.042 56.881 58.000 -0.128 0.000 0.953 24 F CB 1.285 40.187 39.000 -0.163 0.000 1.322 24 F HN 0.481 nan 8.300 nan 0.000 0.479 25 S N -0.532 115.211 115.700 0.072 0.000 2.564 25 S HA 0.711 5.263 4.470 0.137 0.000 0.274 25 S C 0.023 174.659 174.600 0.060 0.000 1.124 25 S CA -0.330 57.868 58.200 -0.003 0.000 0.869 25 S CB 1.206 64.398 63.200 -0.013 0.000 1.105 25 S HN 2.423 nan 8.310 nan 0.000 0.472 26 G N 0.429 109.253 108.800 0.040 0.000 2.175 26 G HA2 -0.060 3.982 3.960 0.137 0.000 0.244 26 G HA3 -0.060 3.982 3.960 0.137 0.000 0.244 26 G C -0.211 174.800 174.900 0.185 0.000 0.982 26 G CA 0.402 45.559 45.100 0.095 0.000 0.641 26 G HN 2.042 nan 8.290 nan 0.000 0.527 27 F N -0.832 119.161 119.950 0.072 0.000 2.713 27 F HA 0.839 5.418 4.527 0.088 0.000 0.311 27 F C -0.631 175.278 175.800 0.182 0.000 1.141 27 F CA -0.825 57.217 58.000 0.070 0.000 0.939 27 F CB 1.256 40.236 39.000 -0.033 0.000 1.325 27 F HN 0.528 nan 8.300 nan 0.000 0.453 28 S N 1.621 117.495 115.700 0.291 0.000 2.526 28 S HA 0.511 5.063 4.470 0.137 0.000 0.293 28 S C -0.080 174.725 174.600 0.341 0.000 1.092 28 S CA -0.778 57.550 58.200 0.215 0.000 0.980 28 S CB 1.662 64.949 63.200 0.146 0.000 1.048 28 S HN 0.946 nan 8.310 nan 0.000 0.483 29 L N 3.570 124.974 121.223 0.302 0.000 2.622 29 L HA 0.082 4.504 4.340 0.137 0.000 0.233 29 L C 1.777 178.751 176.870 0.174 0.000 1.156 29 L CA 0.370 55.365 54.840 0.259 0.000 0.866 29 L CB -0.163 42.055 42.059 0.266 0.000 0.980 29 L HN 0.669 nan 8.230 nan 0.000 0.448 30 S N -1.192 114.606 115.700 0.162 0.000 2.496 30 S HA -0.015 4.537 4.470 0.137 0.000 0.224 30 S C 0.251 174.938 174.600 0.146 0.000 0.996 30 S CA -0.133 58.145 58.200 0.130 0.000 0.927 30 S CB -0.142 63.123 63.200 0.107 0.000 0.774 30 S HN 0.365 nan 8.310 nan 0.000 0.524 31 D N 1.633 122.138 120.400 0.174 0.000 2.493 31 D HA 0.018 4.740 4.640 0.137 0.000 0.240 31 D C -0.232 176.171 176.300 0.172 0.000 1.142 31 D CA 0.100 54.211 54.000 0.184 0.000 0.872 31 D CB 0.034 40.958 40.800 0.206 0.000 1.173 31 D HN 0.204 nan 8.370 nan 0.000 0.467 32 F N 1.633 121.617 119.950 0.058 0.000 2.590 32 F HA 0.224 4.833 4.527 0.136 0.000 0.389 32 F C 1.657 177.470 175.800 0.022 0.000 1.049 32 F CA 1.082 59.103 58.000 0.035 0.000 1.199 32 F CB 0.254 39.266 39.000 0.021 0.000 1.058 32 F HN 0.561 nan 8.300 nan 0.000 0.556 33 G N 3.706 112.116 108.800 -0.651 0.000 2.168 33 G HA2 -0.266 3.776 3.960 0.137 0.000 0.263 33 G HA3 -0.266 3.776 3.960 0.137 0.000 0.263 33 G C 0.119 174.940 174.900 -0.131 0.000 0.977 33 G CA 0.130 44.949 45.100 -0.467 0.000 0.659 33 G HN 0.766 nan 8.290 nan 0.000 0.533 34 V N 0.052 119.926 119.914 -0.066 0.000 3.237 34 V HA 0.652 4.854 4.120 0.137 0.000 0.305 34 V C 1.152 177.209 176.094 -0.061 0.000 1.096 34 V CA 0.962 63.204 62.300 -0.097 0.000 1.130 34 V CB 1.383 33.180 31.823 -0.043 0.000 1.048 34 V HN 1.463 nan 8.190 nan 0.000 0.484 35 G N 0.709 109.255 108.800 -0.424 0.000 2.466 35 G HA2 0.481 4.523 3.960 0.137 0.000 0.291 35 G HA3 0.481 4.523 3.960 0.137 0.000 0.291 35 G C -2.419 172.189 174.900 -0.487 0.000 1.460 35 G CA -0.785 44.094 45.100 -0.369 0.000 0.791 35 G HN 0.546 nan 8.290 nan 0.000 0.505 36 W N -0.266 120.847 121.300 -0.311 0.000 2.702 36 W HA 0.772 5.531 4.660 0.166 0.000 0.331 36 W C -0.576 175.814 176.519 -0.215 0.000 1.049 36 W CA -0.646 56.586 57.345 -0.189 0.000 1.230 36 W CB 2.300 31.692 29.460 -0.113 0.000 1.408 36 W HN 0.377 nan 8.180 nan 0.000 0.492 37 I N 3.110 123.816 120.570 0.226 0.000 2.686 37 I HA 0.505 4.757 4.170 0.137 0.000 0.295 37 I C -0.278 176.038 176.117 0.331 0.000 1.114 37 I CA -1.137 60.313 61.300 0.250 0.000 1.038 37 I CB 2.058 40.261 38.000 0.339 0.000 1.238 37 I HN 0.421 nan 8.210 nan 0.000 0.420 38 R N 3.807 124.398 120.500 0.153 0.000 2.892 38 R HA 0.800 5.222 4.340 0.137 0.000 0.265 38 R C -1.196 175.127 176.300 0.038 0.000 1.025 38 R CA -0.909 55.128 56.100 -0.105 0.000 0.982 38 R CB 1.944 31.851 30.300 -0.656 0.000 1.185 38 R HN 0.634 nan 8.270 nan 0.000 0.484 39 Q N 1.783 121.564 119.800 -0.031 0.000 2.589 39 Q HA 0.369 4.791 4.340 0.137 0.000 0.245 39 Q C -2.563 173.438 176.000 0.002 0.000 0.931 39 Q CA -2.179 53.663 55.803 0.065 0.000 0.730 39 Q CB 2.275 31.148 28.738 0.226 0.000 1.315 39 Q HN 0.464 nan 8.270 nan 0.000 0.469 40 P HA 0.081 nan 4.420 nan 0.000 0.267 40 P C -2.572 174.753 177.300 0.042 0.000 1.200 40 P CA -0.947 62.162 63.100 0.015 0.000 0.772 40 P CB 0.038 31.751 31.700 0.022 0.000 0.855 41 P HA 0.058 nan 4.420 nan 0.000 0.262 41 P C 0.991 178.328 177.300 0.061 0.000 1.199 41 P CA 1.311 64.450 63.100 0.065 0.000 0.763 41 P CB -0.115 31.634 31.700 0.082 0.000 0.790 42 G N 2.256 111.092 108.800 0.060 0.000 2.179 42 G HA2 -0.241 3.802 3.960 0.137 0.000 0.260 42 G HA3 -0.241 3.802 3.960 0.137 0.000 0.260 42 G C 0.231 175.159 174.900 0.046 0.000 0.977 42 G CA 0.028 45.160 45.100 0.053 0.000 0.641 42 G HN 0.527 nan 8.290 nan 0.000 0.533 43 K N 0.000 120.430 120.400 0.049 0.000 2.354 43 K HA 0.832 5.234 4.320 0.137 0.000 0.238 43 K C 0.507 177.138 176.600 0.052 0.000 1.068 43 K CA -0.288 56.026 56.287 0.045 0.000 0.925 43 K CB 1.424 33.950 32.500 0.043 0.000 1.286 43 K HN 0.482 nan 8.250 nan 0.000 0.500 44 A N 0.761 123.612 122.820 0.051 0.000 2.272 44 A HA 0.427 4.830 4.320 0.137 0.000 0.275 44 A C 0.005 177.639 177.584 0.083 0.000 1.096 44 A CA -0.621 51.450 52.037 0.057 0.000 0.822 44 A CB -0.049 18.982 19.000 0.050 0.000 1.088 44 A HN 0.560 nan 8.150 nan 0.000 0.495 45 L N 0.585 121.867 121.223 0.098 0.000 2.456 45 L HA 0.275 4.697 4.340 0.137 0.000 0.272 45 L C 0.647 177.614 176.870 0.162 0.000 1.189 45 L CA 0.383 55.315 54.840 0.153 0.000 0.846 45 L CB 0.257 42.416 42.059 0.168 0.000 1.111 45 L HN 0.824 nan 8.230 nan 0.000 0.475 46 E N 2.466 122.779 120.200 0.188 0.000 2.260 46 E HA 0.131 4.563 4.350 0.137 0.000 0.266 46 E C -1.604 175.150 176.600 0.257 0.000 0.887 46 E CA -0.798 55.719 56.400 0.195 0.000 0.777 46 E CB 1.180 30.956 29.700 0.126 0.000 1.205 46 E HN 0.486 nan 8.360 nan 0.000 0.414 47 W N 6.376 127.738 121.300 0.105 0.000 2.253 47 W HA 0.184 4.926 4.660 0.136 0.000 0.322 47 W C -0.228 176.359 176.519 0.114 0.000 1.342 47 W CA 0.039 57.447 57.345 0.104 0.000 1.218 47 W CB 0.581 30.085 29.460 0.074 0.000 1.205 47 W HN 0.682 nan 8.180 nan 0.000 0.551 48 L N 4.366 125.321 121.223 -0.448 0.000 2.435 48 L HA 0.557 4.979 4.340 0.137 0.000 0.195 48 L C 0.897 177.331 176.870 -0.728 0.000 1.072 48 L CA 0.329 54.957 54.840 -0.354 0.000 0.833 48 L CB -0.701 41.301 42.059 -0.095 0.000 1.081 48 L HN 0.491 nan 8.230 nan 0.000 0.485 49 A N -0.418 121.745 122.820 -1.094 0.000 2.564 49 A HA 0.731 5.133 4.320 0.137 0.000 0.291 49 A C -1.917 175.262 177.584 -0.675 0.000 1.102 49 A CA -0.312 51.210 52.037 -0.858 0.000 0.660 49 A CB 1.868 20.710 19.000 -0.262 0.000 1.283 49 A HN 0.029 nan 8.150 nan 0.000 0.430 50 I N 0.035 120.378 120.570 -0.378 0.000 2.787 50 I HA 0.684 4.936 4.170 0.137 0.000 0.294 50 I C -1.878 174.016 176.117 -0.372 0.000 1.365 50 I CA -0.661 60.465 61.300 -0.291 0.000 1.029 50 I CB 1.664 39.571 38.000 -0.155 0.000 1.313 50 I HN 0.820 nan 8.210 nan 0.000 0.431 51 I N 6.189 126.512 120.570 -0.412 0.000 2.689 51 I HA 0.524 4.777 4.170 0.137 0.000 0.299 51 I C -1.501 174.329 176.117 -0.478 0.000 1.059 51 I CA -0.426 60.673 61.300 -0.334 0.000 1.055 51 I CB 1.690 39.623 38.000 -0.113 0.000 1.243 51 I HN 0.554 nan 8.210 nan 0.000 0.425 52 Y N 2.986 123.250 120.300 -0.060 0.000 2.631 52 Y HA 0.257 4.890 4.550 0.139 0.000 0.328 52 Y C 1.577 177.442 175.900 -0.058 0.000 1.118 52 Y CA -0.115 57.935 58.100 -0.084 0.000 1.206 52 Y CB 1.527 39.918 38.460 -0.115 0.000 1.337 52 Y HN 0.621 nan 8.280 nan 0.000 0.515 53 S N -0.552 115.215 115.700 0.112 0.000 2.402 53 S HA -0.235 4.318 4.470 0.137 0.000 0.233 53 S C 1.018 175.642 174.600 0.040 0.000 1.030 53 S CA 1.825 60.058 58.200 0.055 0.000 1.003 53 S CB -0.542 62.667 63.200 0.015 0.000 0.813 53 S HN 0.837 nan 8.310 nan 0.000 0.477 54 D N 0.082 120.492 120.400 0.017 0.000 2.328 54 D HA 0.089 4.812 4.640 0.137 0.000 0.226 54 D C 0.267 176.590 176.300 0.038 0.000 1.066 54 D CA 0.528 54.534 54.000 0.009 0.000 0.861 54 D CB -0.636 40.136 40.800 -0.047 0.000 0.912 54 D HN 0.269 nan 8.370 nan 0.000 0.521 55 D N -0.256 120.182 120.400 0.064 0.000 3.077 55 D HA -0.189 4.533 4.640 0.137 0.000 0.212 55 D C -0.822 175.521 176.300 0.072 0.000 1.125 55 D CA 0.779 54.817 54.000 0.063 0.000 0.970 55 D CB -1.334 39.497 40.800 0.051 0.000 1.110 55 D HN 0.425 nan 8.370 nan 0.000 0.419 56 D N 0.610 121.074 120.400 0.107 0.000 2.390 56 D HA 0.288 5.011 4.640 0.137 0.000 0.249 56 D C 0.163 176.562 176.300 0.164 0.000 1.144 56 D CA 0.335 54.415 54.000 0.133 0.000 0.880 56 D CB 0.426 41.300 40.800 0.123 0.000 1.182 56 D HN 0.302 nan 8.370 nan 0.000 0.451 57 K N 2.344 122.781 120.400 0.061 0.000 2.508 57 K HA 0.721 5.123 4.320 0.137 0.000 0.260 57 K C -0.669 175.840 176.600 -0.151 0.000 0.949 57 K CA -1.195 55.038 56.287 -0.089 0.000 0.834 57 K CB 2.173 34.558 32.500 -0.192 0.000 1.365 57 K HN 0.164 nan 8.250 nan 0.000 0.437 58 R N 1.337 121.670 120.500 -0.278 0.000 2.698 58 R HA 0.438 4.861 4.340 0.137 0.000 0.275 58 R C -1.373 174.734 176.300 -0.321 0.000 1.001 58 R CA -0.767 55.251 56.100 -0.137 0.000 0.896 58 R CB 1.461 31.867 30.300 0.178 0.000 1.218 58 R HN 0.735 nan 8.270 nan 0.000 0.462 59 Y N -0.946 119.467 120.300 0.189 0.000 2.576 59 Y HA 0.315 4.948 4.550 0.137 0.000 0.346 59 Y C 0.705 176.761 175.900 0.260 0.000 1.018 59 Y CA -0.830 57.333 58.100 0.104 0.000 1.050 59 Y CB 2.010 40.494 38.460 0.040 0.000 1.280 59 Y HN 0.482 nan 8.280 nan 0.000 0.474 60 S N 2.516 118.442 115.700 0.377 0.000 2.546 60 S HA 0.051 4.603 4.470 0.137 0.000 0.290 60 S C -1.759 172.990 174.600 0.249 0.000 1.290 60 S CA -0.948 57.474 58.200 0.369 0.000 1.069 60 S CB 0.502 63.852 63.200 0.251 0.000 0.846 60 S HN 0.431 nan 8.310 nan 0.000 0.495 61 P HA -0.074 nan 4.420 nan 0.000 0.218 61 P C 1.572 178.930 177.300 0.097 0.000 1.149 61 P CA 1.092 64.275 63.100 0.138 0.000 0.817 61 P CB -0.051 31.717 31.700 0.113 0.000 0.785 62 S N -1.170 114.589 115.700 0.099 0.000 2.461 62 S HA 0.006 4.558 4.470 0.137 0.000 0.228 62 S C 1.442 176.073 174.600 0.052 0.000 1.005 62 S CA 0.711 58.953 58.200 0.069 0.000 0.942 62 S CB -0.964 62.279 63.200 0.072 0.000 0.776 62 S HN 0.071 nan 8.310 nan 0.000 0.514 63 L N 1.485 122.743 121.223 0.060 0.000 2.959 63 L HA 0.344 4.766 4.340 0.137 0.000 0.259 63 L C 1.774 178.634 176.870 -0.017 0.000 1.185 63 L CA 0.382 55.236 54.840 0.024 0.000 0.998 63 L CB -0.391 41.688 42.059 0.035 0.000 1.337 63 L HN 0.417 nan 8.230 nan 0.000 0.555 64 N N 0.105 118.802 118.700 -0.005 0.000 2.381 64 N HA -0.204 4.618 4.740 0.137 0.000 0.182 64 N C 1.802 177.210 175.510 -0.171 0.000 1.025 64 N CA 1.744 54.746 53.050 -0.081 0.000 0.888 64 N CB -0.005 38.501 38.487 0.032 0.000 0.965 64 N HN 0.252 nan 8.380 nan 0.000 0.438 65 T N -2.105 112.389 114.554 -0.100 0.000 2.995 65 T HA 0.023 4.455 4.350 0.137 0.000 0.269 65 T C 1.618 176.242 174.700 -0.126 0.000 1.091 65 T CA 0.530 62.567 62.100 -0.104 0.000 1.128 65 T CB -0.229 68.605 68.868 -0.058 0.000 0.891 65 T HN 0.244 nan 8.240 nan 0.000 0.492 66 R N 0.196 120.622 120.500 -0.123 0.000 2.300 66 R HA 0.402 4.824 4.340 0.137 0.000 0.199 66 R C 0.040 176.241 176.300 -0.165 0.000 0.920 66 R CA 0.027 56.056 56.100 -0.119 0.000 1.046 66 R CB 0.105 30.359 30.300 -0.078 0.000 0.984 66 R HN 0.388 nan 8.270 nan 0.000 0.493 67 L N 0.938 122.005 121.223 -0.260 0.000 2.329 67 L HA 0.405 4.827 4.340 0.137 0.000 0.279 67 L C -0.404 176.182 176.870 -0.473 0.000 1.014 67 L CA -0.468 54.182 54.840 -0.316 0.000 0.814 67 L CB 2.227 44.140 42.059 -0.243 0.000 1.257 67 L HN -0.121 nan 8.230 nan 0.000 0.424 68 T N 3.684 118.120 114.554 -0.197 0.000 2.886 68 T HA 0.563 4.995 4.350 0.137 0.000 0.292 68 T C -0.746 174.033 174.700 0.131 0.000 1.012 68 T CA -0.374 61.706 62.100 -0.034 0.000 0.982 68 T CB 2.287 71.128 68.868 -0.045 0.000 1.018 68 T HN 0.380 nan 8.240 nan 0.000 0.451 69 I N 3.182 123.920 120.570 0.280 0.000 2.509 69 I HA 0.677 4.929 4.170 0.137 0.000 0.293 69 I C -0.394 175.788 176.117 0.109 0.000 1.020 69 I CA -0.303 61.087 61.300 0.151 0.000 1.088 69 I CB 1.660 39.723 38.000 0.105 0.000 1.267 69 I HN 0.863 nan 8.210 nan 0.000 0.430 70 T N 3.685 118.295 114.554 0.094 0.000 2.883 70 T HA 0.599 5.031 4.350 0.137 0.000 0.296 70 T C -1.052 173.709 174.700 0.102 0.000 1.117 70 T CA -0.926 61.223 62.100 0.083 0.000 1.006 70 T CB 2.116 71.021 68.868 0.062 0.000 1.191 70 T HN 0.713 nan 8.240 nan 0.000 0.508 71 K N 0.203 120.657 120.400 0.089 0.000 2.508 71 K HA 0.598 5.000 4.320 0.137 0.000 0.260 71 K C -2.021 174.627 176.600 0.080 0.000 0.949 71 K CA -0.791 55.560 56.287 0.107 0.000 0.834 71 K CB 2.448 35.019 32.500 0.118 0.000 1.365 71 K HN 0.572 nan 8.250 nan 0.000 0.437 72 D N 2.497 122.941 120.400 0.074 0.000 2.420 72 D HA 0.099 4.821 4.640 0.137 0.000 0.255 72 D C 0.514 176.839 176.300 0.041 0.000 1.185 72 D CA -0.392 53.633 54.000 0.042 0.000 0.904 72 D CB 1.699 42.507 40.800 0.013 0.000 1.102 72 D HN 0.687 nan 8.370 nan 0.000 0.534 73 T N -0.337 114.253 114.554 0.061 0.000 2.977 73 T HA -0.160 4.272 4.350 0.137 0.000 0.271 73 T C 1.691 176.405 174.700 0.023 0.000 1.105 73 T CA 1.322 63.468 62.100 0.076 0.000 1.116 73 T CB -0.047 68.875 68.868 0.089 0.000 0.878 73 T HN 0.275 nan 8.240 nan 0.000 0.509 74 S N 0.923 116.622 115.700 -0.002 0.000 2.501 74 S HA 0.175 4.727 4.470 0.137 0.000 0.220 74 S C 1.771 176.330 174.600 -0.067 0.000 0.997 74 S CA -0.224 57.961 58.200 -0.025 0.000 0.919 74 S CB -0.195 62.998 63.200 -0.011 0.000 0.778 74 S HN 0.504 nan 8.310 nan 0.000 0.523 75 K N 1.055 121.401 120.400 -0.090 0.000 2.367 75 K HA 0.232 4.634 4.320 0.137 0.000 0.194 75 K C -0.331 176.102 176.600 -0.278 0.000 1.027 75 K CA -0.024 56.180 56.287 -0.139 0.000 1.075 75 K CB 0.025 32.465 32.500 -0.100 0.000 0.845 75 K HN 0.235 nan 8.250 nan 0.000 0.529 76 N N 2.521 120.999 118.700 -0.370 0.000 2.727 76 N HA -0.184 4.638 4.740 0.137 0.000 0.251 76 N C -1.103 173.700 175.510 -1.179 0.000 1.040 76 N CA 1.075 53.552 53.050 -0.955 0.000 0.712 76 N CB -1.058 36.806 38.487 -1.037 0.000 0.912 76 N HN 0.440 nan 8.380 nan 0.000 0.545 77 Q N -0.679 118.868 119.800 -0.421 0.000 2.389 77 Q HA 0.708 5.130 4.340 0.137 0.000 0.277 77 Q C -0.790 175.315 176.000 0.174 0.000 1.082 77 Q CA -0.774 54.966 55.803 -0.104 0.000 0.810 77 Q CB 2.869 31.565 28.738 -0.071 0.000 1.374 77 Q HN 0.035 nan 8.270 nan 0.000 0.422 78 V N 1.867 121.947 119.914 0.277 0.000 2.656 78 V HA 0.515 4.717 4.120 0.137 0.000 0.307 78 V C -0.705 175.591 176.094 0.337 0.000 1.051 78 V CA -0.698 61.779 62.300 0.296 0.000 0.893 78 V CB 2.080 34.086 31.823 0.305 0.000 0.999 78 V HN 0.521 nan 8.190 nan 0.000 0.426 79 V N 5.327 125.386 119.914 0.241 0.000 2.628 79 V HA 0.558 4.760 4.120 0.137 0.000 0.306 79 V C -0.685 175.431 176.094 0.038 0.000 1.045 79 V CA -0.689 61.701 62.300 0.150 0.000 0.905 79 V CB 1.894 33.751 31.823 0.057 0.000 0.997 79 V HN 0.642 nan 8.190 nan 0.000 0.436 80 L N 5.645 126.727 121.223 -0.236 0.000 2.333 80 L HA 0.721 5.143 4.340 0.137 0.000 0.280 80 L C -0.524 176.134 176.870 -0.354 0.000 1.004 80 L CA 0.029 54.597 54.840 -0.454 0.000 0.820 80 L CB 1.813 43.170 42.059 -1.170 0.000 1.247 80 L HN 0.462 nan 8.230 nan 0.000 0.416 81 V N 5.262 125.041 119.914 -0.224 0.000 2.630 81 V HA 0.920 5.122 4.120 0.137 0.000 0.305 81 V C -0.369 175.614 176.094 -0.185 0.000 1.046 81 V CA -0.347 61.842 62.300 -0.185 0.000 0.934 81 V CB 1.742 33.495 31.823 -0.116 0.000 1.003 81 V HN 0.745 nan 8.190 nan 0.000 0.451 82 V N 0.515 120.409 119.914 -0.034 0.000 3.265 82 V HA 0.944 5.146 4.120 0.137 0.000 0.275 82 V C -0.762 175.324 176.094 -0.013 0.000 1.684 82 V CA -0.157 62.129 62.300 -0.023 0.000 1.032 82 V CB 1.463 33.269 31.823 -0.029 0.000 1.250 82 V HN 1.335 nan 8.190 nan 0.000 0.468 83 S N 0.248 115.947 115.700 -0.001 0.000 2.656 83 S HA 0.806 5.358 4.470 0.137 0.000 0.273 83 S C -2.799 171.807 174.600 0.010 0.000 1.168 83 S CA -0.935 57.264 58.200 -0.002 0.000 0.817 83 S CB 1.679 64.876 63.200 -0.004 0.000 1.146 83 S HN 0.579 nan 8.310 nan 0.000 0.475 84 P HA -0.003 nan 4.420 nan 0.000 0.225 84 P C 1.653 178.968 177.300 0.024 0.000 1.148 84 P CA 1.016 64.123 63.100 0.011 0.000 0.779 84 P CB -0.313 31.380 31.700 -0.012 0.000 0.780 85 V N -3.402 116.525 119.914 0.023 0.000 2.913 85 V HA -0.115 4.087 4.120 0.137 0.000 0.260 85 V C 1.301 177.425 176.094 0.050 0.000 1.098 85 V CA 1.768 64.086 62.300 0.030 0.000 1.121 85 V CB -1.225 30.613 31.823 0.025 0.000 0.714 85 V HN 0.025 nan 8.190 nan 0.000 0.487 86 D N 0.419 120.859 120.400 0.066 0.000 2.340 86 D HA 0.058 4.780 4.640 0.137 0.000 0.220 86 D C 0.722 177.123 176.300 0.169 0.000 1.039 86 D CA 0.487 54.557 54.000 0.117 0.000 0.866 86 D CB 0.040 40.904 40.800 0.107 0.000 0.913 86 D HN 0.463 nan 8.370 nan 0.000 0.523 87 T N 1.542 116.168 114.554 0.120 0.000 2.829 87 T HA 0.411 4.844 4.350 0.137 0.000 0.293 87 T C 0.237 175.002 174.700 0.109 0.000 0.970 87 T CA 0.051 62.232 62.100 0.134 0.000 1.168 87 T CB 0.822 69.754 68.868 0.108 0.000 0.911 87 T HN 0.147 nan 8.240 nan 0.000 0.535 88 A N 3.280 126.180 122.820 0.133 0.000 2.544 88 A HA 0.624 5.026 4.320 0.137 0.000 0.291 88 A C -0.360 177.229 177.584 0.008 0.000 1.055 88 A CA -0.979 51.051 52.037 -0.011 0.000 0.651 88 A CB 0.872 19.721 19.000 -0.250 0.000 1.296 88 A HN 0.529 nan 8.150 nan 0.000 0.431 89 T N 1.418 115.902 114.554 -0.117 0.000 2.771 89 T HA 0.560 4.992 4.350 0.137 0.000 0.291 89 T C -1.299 173.143 174.700 -0.430 0.000 0.954 89 T CA 0.630 62.610 62.100 -0.200 0.000 1.045 89 T CB -0.157 68.555 68.868 -0.261 0.000 0.917 89 T HN 0.321 nan 8.240 nan 0.000 0.484 90 Y N 2.915 123.041 120.300 -0.290 0.000 2.331 90 Y HA 0.523 5.152 4.550 0.132 0.000 0.338 90 Y C -0.298 175.522 175.900 -0.135 0.000 0.976 90 Y CA -1.169 56.874 58.100 -0.095 0.000 1.137 90 Y CB 0.701 39.204 38.460 0.072 0.000 1.172 90 Y HN 0.541 nan 8.280 nan 0.000 0.478 91 F N 2.491 122.676 119.950 0.392 0.000 2.469 91 F HA 0.557 5.160 4.527 0.126 0.000 0.332 91 F C 0.279 176.080 175.800 0.002 0.000 1.103 91 F CA -1.241 56.918 58.000 0.265 0.000 0.979 91 F CB 0.918 40.152 39.000 0.389 0.000 1.137 91 F HN 0.498 nan 8.300 nan 0.000 0.463 92 c N 1.397 119.880 118.600 -0.195 0.000 2.351 92 c HA 0.995 5.647 4.570 0.137 0.000 0.359 92 c C -0.135 173.690 174.090 -0.442 0.000 1.193 92 c CA -0.527 55.353 56.329 -0.748 0.000 2.270 92 c CB 0.439 42.248 42.510 -1.169 0.000 2.369 92 c HN 1.154 nan 8.230 nan 0.000 0.553 93 A N 1.180 123.654 122.820 -0.577 0.000 2.589 93 A HA 0.630 5.032 4.320 0.137 0.000 0.296 93 A C -1.095 176.216 177.584 -0.455 0.000 1.062 93 A CA -0.357 51.325 52.037 -0.592 0.000 0.686 93 A CB 0.784 19.067 19.000 -1.195 0.000 1.282 93 A HN 1.218 nan 8.150 nan 0.000 0.404 94 H N 1.973 120.760 119.070 -0.470 0.000 2.487 94 H HA 0.559 5.211 4.556 0.160 0.000 0.333 94 H C -0.544 174.540 175.328 -0.407 0.000 1.114 94 H CA -0.072 55.664 56.048 -0.521 0.000 1.310 94 H CB 0.867 30.255 29.762 -0.624 0.000 1.462 94 H HN 0.723 nan 8.280 nan 0.000 0.516 95 R N 4.694 124.658 120.500 -0.893 0.000 2.480 95 R HA 0.289 4.711 4.340 0.137 0.000 0.306 95 R C -0.322 175.489 176.300 -0.815 0.000 0.958 95 R CA -0.832 54.897 56.100 -0.619 0.000 0.861 95 R CB 1.164 31.268 30.300 -0.327 0.000 1.171 95 R HN 0.755 nan 8.270 nan 0.000 0.445 96 R N 1.260 121.483 120.500 -0.463 0.000 2.694 96 R HA 0.131 4.553 4.340 0.137 0.000 0.268 96 R C 0.557 176.771 176.300 -0.143 0.000 1.061 96 R CA 0.264 56.223 56.100 -0.234 0.000 1.133 96 R CB 0.636 30.916 30.300 -0.034 0.000 1.020 96 R HN 0.712 nan 8.270 nan 0.000 0.475 97 G N 2.210 110.972 108.800 -0.064 0.000 2.562 97 G HA2 0.322 4.364 3.960 0.137 0.000 0.275 97 G HA3 0.322 4.364 3.960 0.137 0.000 0.275 97 G C -2.211 172.718 174.900 0.047 0.000 1.196 97 G CA -1.095 44.007 45.100 0.003 0.000 0.908 97 G HN 0.381 nan 8.290 nan 0.000 0.524 98 P HA 0.133 nan 4.420 nan 0.000 0.272 98 P C 0.575 177.918 177.300 0.071 0.000 1.240 98 P CA -0.134 63.009 63.100 0.072 0.000 0.791 98 P CB 0.512 32.267 31.700 0.092 0.000 0.978 99 T N 0.218 114.795 114.554 0.040 0.000 3.438 99 T HA 0.014 4.446 4.350 0.137 0.000 0.263 99 T C 0.825 175.532 174.700 0.012 0.000 1.199 99 T CA 0.710 62.825 62.100 0.026 0.000 1.019 99 T CB -0.779 68.097 68.868 0.014 0.000 0.942 99 T HN 0.212 nan 8.240 nan 0.000 0.562 100 M N 2.944 122.580 119.600 0.060 0.000 2.094 100 M HA 0.179 4.741 4.480 0.137 0.000 0.348 100 M C 0.959 177.340 176.300 0.136 0.000 1.267 100 M CA -1.118 54.166 55.300 -0.026 0.000 1.125 100 M CB 0.876 33.352 32.600 -0.206 0.000 1.527 100 M HN 0.166 nan 8.290 nan 0.000 0.447 101 D N 2.303 122.750 120.400 0.079 0.000 2.271 101 D HA 0.020 4.742 4.640 0.137 0.000 0.206 101 D C 0.086 176.501 176.300 0.192 0.000 0.967 101 D CA 0.602 54.688 54.000 0.144 0.000 0.867 101 D CB 0.505 41.367 40.800 0.103 0.000 0.960 101 D HN 0.313 nan 8.370 nan 0.000 0.509 102 V N 0.402 120.413 119.914 0.161 0.000 2.638 102 V HA 0.396 4.598 4.120 0.137 0.000 0.306 102 V C -1.316 174.890 176.094 0.186 0.000 1.052 102 V CA -1.007 61.402 62.300 0.183 0.000 0.885 102 V CB 1.872 33.722 31.823 0.045 0.000 0.999 102 V HN 0.036 nan 8.190 nan 0.000 0.424 103 W N 1.629 122.913 121.300 -0.027 0.000 2.706 103 W HA 0.773 5.509 4.660 0.126 0.000 0.346 103 W C 0.721 177.257 176.519 0.028 0.000 1.071 103 W CA -0.715 56.614 57.345 -0.026 0.000 1.206 103 W CB 1.406 30.804 29.460 -0.103 0.000 1.413 103 W HN 0.797 nan 8.180 nan 0.000 0.542 104 G N 0.610 109.575 108.800 0.274 0.000 2.651 104 G HA2 0.199 4.241 3.960 0.137 0.000 0.260 104 G HA3 0.199 4.241 3.960 0.137 0.000 0.260 104 G C 0.694 175.806 174.900 0.353 0.000 1.216 104 G CA -0.318 44.932 45.100 0.250 0.000 0.913 104 G HN 0.650 nan 8.290 nan 0.000 0.535 105 Q N -0.454 119.510 119.800 0.274 0.000 2.172 105 Q HA 0.276 4.699 4.340 0.137 0.000 0.200 105 Q C 0.953 177.174 176.000 0.369 0.000 0.964 105 Q CA 0.905 56.872 55.803 0.274 0.000 0.855 105 Q CB -0.083 28.755 28.738 0.167 0.000 0.918 105 Q HN 1.602 nan 8.270 nan 0.000 0.444 106 G N 1.150 110.124 108.800 0.289 0.000 2.770 106 G HA2 -0.052 3.990 3.960 0.137 0.000 0.686 106 G HA3 -0.052 3.990 3.960 0.137 0.000 0.686 106 G C -1.477 173.421 174.900 -0.002 0.000 1.180 106 G CA -0.314 44.786 45.100 -0.000 0.000 0.767 106 G HN 0.346 nan 8.290 nan 0.000 0.646 107 I N 2.022 122.581 120.570 -0.019 0.000 2.418 107 I HA 0.487 4.739 4.170 0.137 0.000 0.287 107 I C 0.514 176.661 176.117 0.050 0.000 1.008 107 I CA -0.719 60.605 61.300 0.040 0.000 1.104 107 I CB 1.501 39.550 38.000 0.082 0.000 1.264 107 I HN 0.600 nan 8.210 nan 0.000 0.438 108 T N 6.681 121.258 114.554 0.038 0.000 2.799 108 T HA 0.261 4.694 4.350 0.137 0.000 0.296 108 T C -0.146 174.604 174.700 0.083 0.000 0.947 108 T CA -0.210 61.929 62.100 0.064 0.000 1.141 108 T CB 0.626 69.520 68.868 0.043 0.000 0.891 108 T HN 0.294 nan 8.240 nan 0.000 0.533 109 V N 4.185 124.179 119.914 0.134 0.000 2.487 109 V HA 0.464 4.667 4.120 0.137 0.000 0.298 109 V C 0.249 176.419 176.094 0.127 0.000 1.028 109 V CA -0.848 61.510 62.300 0.096 0.000 0.860 109 V CB 2.102 33.936 31.823 0.018 0.000 0.991 109 V HN 0.922 nan 8.190 nan 0.000 0.427 110 T N 5.806 120.427 114.554 0.112 0.000 2.797 110 T HA 0.692 5.124 4.350 0.137 0.000 0.279 110 T C -0.531 174.249 174.700 0.133 0.000 0.991 110 T CA -0.210 61.980 62.100 0.149 0.000 0.979 110 T CB 1.349 70.336 68.868 0.198 0.000 0.943 110 T HN 0.324 nan 8.240 nan 0.000 0.444 111 I N 2.816 123.455 120.570 0.115 0.000 2.355 111 I HA 0.579 4.832 4.170 0.137 0.000 0.288 111 I C 0.147 176.299 176.117 0.060 0.000 0.999 111 I CA 0.155 61.499 61.300 0.074 0.000 1.163 111 I CB 1.518 39.545 38.000 0.044 0.000 1.316 111 I HN 0.555 nan 8.210 nan 0.000 0.454 112 S N 2.695 118.421 115.700 0.044 0.000 2.537 112 S HA 0.394 4.946 4.470 0.137 0.000 0.271 112 S C 0.369 174.913 174.600 -0.093 0.000 1.148 112 S CA -0.215 57.961 58.200 -0.040 0.000 0.868 112 S CB 1.307 64.480 63.200 -0.045 0.000 1.115 112 S HN 0.596 nan 8.310 nan 0.000 0.461 113 S N 1.404 117.015 115.700 -0.149 0.000 2.577 113 S HA 0.212 4.764 4.470 0.137 0.000 0.219 113 S C 0.768 175.243 174.600 -0.207 0.000 0.962 113 S CA 0.325 58.443 58.200 -0.136 0.000 0.921 113 S CB -0.576 62.565 63.200 -0.098 0.000 0.789 113 S HN 0.950 nan 8.310 nan 0.000 0.497 114 T N 0.537 114.851 114.554 -0.401 0.000 2.847 114 T HA 0.675 5.107 4.350 0.137 0.000 0.279 114 T C 0.072 174.530 174.700 -0.404 0.000 0.984 114 T CA -0.555 61.263 62.100 -0.471 0.000 0.988 114 T CB 1.337 69.815 68.868 -0.649 0.000 1.040 114 T HN 0.274 nan 8.240 nan 0.000 0.528 115 S N 0.030 115.628 115.700 -0.171 0.000 2.689 115 S HA 0.549 5.101 4.470 0.137 0.000 0.306 115 S C -0.189 174.542 174.600 0.219 0.000 1.104 115 S CA -1.127 57.104 58.200 0.051 0.000 0.973 115 S CB 0.837 64.064 63.200 0.044 0.000 1.121 115 S HN 0.855 nan 8.310 nan 0.000 0.523 116 T N 2.311 117.047 114.554 0.302 0.000 2.866 116 T HA 0.171 4.604 4.350 0.137 0.000 0.293 116 T C -0.129 174.732 174.700 0.269 0.000 1.005 116 T CA 0.407 62.709 62.100 0.336 0.000 1.162 116 T CB -0.342 68.656 68.868 0.215 0.000 0.968 116 T HN 0.543 nan 8.240 nan 0.000 0.530 117 K N 1.656 122.258 120.400 0.338 0.000 2.571 117 K HA 0.455 4.857 4.320 0.137 0.000 0.252 117 K C -0.017 176.717 176.600 0.223 0.000 0.956 117 K CA -0.593 55.834 56.287 0.234 0.000 0.822 117 K CB 1.690 34.296 32.500 0.177 0.000 1.286 117 K HN 0.773 nan 8.250 nan 0.000 0.439 118 G N 3.552 112.459 108.800 0.179 0.000 2.507 118 G HA2 0.437 4.479 3.960 0.137 0.000 0.271 118 G HA3 0.437 4.479 3.960 0.137 0.000 0.271 118 G C -2.506 172.401 174.900 0.011 0.000 1.189 118 G CA -0.924 44.242 45.100 0.110 0.000 0.859 118 G HN 0.357 nan 8.290 nan 0.000 0.542 119 P HA 0.314 nan 4.420 nan 0.000 0.282 119 P C -0.525 176.724 177.300 -0.086 0.000 1.259 119 P CA -0.496 62.588 63.100 -0.027 0.000 0.826 119 P CB 1.636 33.292 31.700 -0.073 0.000 1.064 120 S N -0.001 115.621 115.700 -0.131 0.000 2.541 120 S HA 0.394 4.946 4.470 0.137 0.000 0.283 120 S C -0.041 174.246 174.600 -0.522 0.000 1.196 120 S CA -0.611 57.380 58.200 -0.348 0.000 1.062 120 S CB 0.722 63.668 63.200 -0.424 0.000 1.009 120 S HN 0.203 nan 8.310 nan 0.000 0.502 121 V N 4.150 123.729 119.914 -0.559 0.000 2.357 121 V HA 0.501 4.703 4.120 0.137 0.000 0.284 121 V C -1.015 174.779 176.094 -0.500 0.000 1.018 121 V CA -0.522 61.526 62.300 -0.419 0.000 0.841 121 V CB 0.190 31.881 31.823 -0.220 0.000 0.991 121 V HN 0.709 nan 8.190 nan 0.000 0.437 122 F N 5.987 125.957 119.950 0.032 0.000 2.507 122 F HA 0.682 5.291 4.527 0.137 0.000 0.327 122 F C -2.164 173.669 175.800 0.054 0.000 1.068 122 F CA -2.950 55.074 58.000 0.039 0.000 0.965 122 F CB 1.737 40.761 39.000 0.040 0.000 1.192 122 F HN 0.268 nan 8.300 nan 0.000 0.476 123 P HA 0.299 nan 4.420 nan 0.000 0.285 123 P C -1.049 176.353 177.300 0.169 0.000 1.259 123 P CA -0.238 62.974 63.100 0.187 0.000 0.794 123 P CB 1.332 33.125 31.700 0.155 0.000 0.940 124 L N 2.564 123.886 121.223 0.166 0.000 2.287 124 L HA 0.471 4.894 4.340 0.137 0.000 0.280 124 L C 0.841 177.770 176.870 0.100 0.000 1.055 124 L CA -0.744 54.171 54.840 0.125 0.000 0.863 124 L CB 0.651 42.790 42.059 0.134 0.000 1.245 124 L HN 0.361 nan 8.230 nan 0.000 0.432 125 A N 5.735 128.601 122.820 0.077 0.000 2.363 125 A HA 0.654 5.056 4.320 0.137 0.000 0.270 125 A C -2.232 175.372 177.584 0.033 0.000 1.121 125 A CA -1.158 50.916 52.037 0.062 0.000 0.800 125 A CB -0.070 18.966 19.000 0.060 0.000 1.052 125 A HN 0.356 nan 8.150 nan 0.000 0.493 126 P HA 0.400 nan 4.420 nan 0.000 0.277 126 P C -0.245 177.059 177.300 0.007 0.000 1.240 126 P CA 0.004 63.100 63.100 -0.005 0.000 0.798 126 P CB 1.372 33.051 31.700 -0.034 0.000 0.979 127 S N -0.594 115.106 115.700 0.002 0.000 2.669 127 S HA 0.205 4.757 4.470 0.137 0.000 0.266 127 S C 1.127 175.729 174.600 0.003 0.000 1.149 127 S CA 0.070 58.274 58.200 0.007 0.000 0.842 127 S CB -0.167 63.039 63.200 0.011 0.000 1.160 127 S HN 0.326 nan 8.310 nan 0.000 0.487 128 S N 1.153 116.856 115.700 0.005 0.000 2.383 128 S HA -0.105 4.448 4.470 0.137 0.000 0.229 128 S C 1.374 175.975 174.600 0.001 0.000 1.030 128 S CA 1.045 59.247 58.200 0.003 0.000 1.002 128 S CB -0.699 62.504 63.200 0.004 0.000 0.829 128 S HN 0.628 nan 8.310 nan 0.000 0.467 129 K N 1.890 122.291 120.400 0.002 0.000 2.504 129 K HA 0.141 4.543 4.320 0.137 0.000 0.195 129 K C 1.283 177.884 176.600 0.001 0.000 1.036 129 K CA 0.760 57.048 56.287 0.001 0.000 0.984 129 K CB -0.205 32.297 32.500 0.002 0.000 0.788 129 K HN 0.599 nan 8.250 nan 0.000 0.488 130 S N -0.211 115.488 115.700 -0.001 0.000 2.558 130 S HA 0.248 4.800 4.470 0.137 0.000 0.238 130 S C -0.411 174.182 174.600 -0.012 0.000 1.183 130 S CA -0.621 57.576 58.200 -0.006 0.000 1.185 130 S CB 0.349 63.545 63.200 -0.007 0.000 1.003 130 S HN -0.094 nan 8.310 nan 0.000 0.478 131 T N 1.669 116.218 114.554 -0.008 0.000 2.886 131 T HA 0.607 5.039 4.350 0.137 0.000 0.292 131 T C -1.011 173.685 174.700 -0.007 0.000 1.012 131 T CA -0.497 61.597 62.100 -0.010 0.000 0.982 131 T CB 1.916 70.780 68.868 -0.006 0.000 1.018 131 T HN 0.184 nan 8.240 nan 0.000 0.451 132 S N 2.140 117.835 115.700 -0.009 0.000 2.652 132 S HA 0.631 5.184 4.470 0.137 0.000 0.252 132 S C 0.778 175.375 174.600 -0.005 0.000 1.219 132 S CA -0.072 58.125 58.200 -0.005 0.000 1.151 132 S CB 0.942 64.140 63.200 -0.003 0.000 1.080 132 S HN 1.288 nan 8.310 nan 0.000 0.481 133 G N 3.192 111.990 108.800 -0.003 0.000 2.565 133 G HA2 -0.253 3.789 3.960 0.137 0.000 0.295 133 G HA3 -0.253 3.789 3.960 0.137 0.000 0.295 133 G C 0.742 175.640 174.900 -0.004 0.000 1.165 133 G CA 0.077 45.175 45.100 -0.003 0.000 0.977 133 G HN 1.227 nan 8.290 nan 0.000 0.546 134 G N 0.105 108.902 108.800 -0.005 0.000 3.448 134 G HA2 0.486 4.528 3.960 0.137 0.000 0.261 134 G HA3 0.486 4.528 3.960 0.137 0.000 0.261 134 G C 0.297 175.191 174.900 -0.010 0.000 1.173 134 G CA 1.381 46.479 45.100 -0.005 0.000 0.835 134 G HN 0.848 nan 8.290 nan 0.000 0.534 135 T N 0.554 115.099 114.554 -0.015 0.000 2.829 135 T HA 0.682 5.114 4.350 0.137 0.000 0.280 135 T C -0.336 174.344 174.700 -0.034 0.000 0.999 135 T CA -0.140 61.944 62.100 -0.027 0.000 0.983 135 T CB 1.887 70.739 68.868 -0.027 0.000 0.968 135 T HN 0.296 nan 8.240 nan 0.000 0.446 136 A N 1.929 124.715 122.820 -0.056 0.000 2.380 136 A HA 0.945 5.347 4.320 0.137 0.000 0.315 136 A C -0.601 176.921 177.584 -0.102 0.000 1.101 136 A CA -0.833 51.165 52.037 -0.065 0.000 0.771 136 A CB 1.324 20.287 19.000 -0.063 0.000 1.287 136 A HN 1.010 nan 8.150 nan 0.000 0.436 137 A N 0.676 123.445 122.820 -0.086 0.000 2.340 137 A HA 0.855 5.258 4.320 0.137 0.000 0.331 137 A C -0.560 176.957 177.584 -0.112 0.000 1.140 137 A CA -0.376 51.598 52.037 -0.105 0.000 0.801 137 A CB 0.636 19.610 19.000 -0.043 0.000 1.234 137 A HN 2.109 nan 8.150 nan 0.000 0.469 138 L N -0.862 120.262 121.223 -0.164 0.000 2.568 138 L HA 1.066 5.488 4.340 0.137 0.000 0.257 138 L C -0.130 176.695 176.870 -0.074 0.000 1.024 138 L CA -0.081 54.688 54.840 -0.119 0.000 0.854 138 L CB 1.649 43.590 42.059 -0.197 0.000 1.460 138 L HN 1.347 nan 8.230 nan 0.000 0.409 139 G N -1.065 107.812 108.800 0.127 0.000 2.490 139 G HA2 0.559 4.602 3.960 0.137 0.000 0.308 139 G HA3 0.559 4.602 3.960 0.137 0.000 0.308 139 G C -2.057 173.114 174.900 0.451 0.000 1.286 139 G CA -0.363 44.958 45.100 0.368 0.000 0.825 139 G HN 0.796 nan 8.290 nan 0.000 0.479 140 c N -0.479 118.364 118.600 0.405 0.000 2.547 140 c HA 0.730 5.382 4.570 0.137 0.000 0.313 140 c C -0.676 173.525 174.090 0.186 0.000 1.191 140 c CA -0.555 55.902 56.329 0.213 0.000 1.474 140 c CB 0.792 43.315 42.510 0.022 0.000 2.081 140 c HN 0.802 nan 8.230 nan 0.000 0.476 141 L N 5.120 126.446 121.223 0.172 0.000 2.280 141 L HA 0.694 5.116 4.340 0.137 0.000 0.287 141 L C -0.688 176.263 176.870 0.136 0.000 1.023 141 L CA 0.189 55.140 54.840 0.184 0.000 0.819 141 L CB 1.115 43.315 42.059 0.235 0.000 1.212 141 L HN 0.477 nan 8.230 nan 0.000 0.420 142 V N 5.393 125.383 119.914 0.126 0.000 2.304 142 V HA 0.450 4.652 4.120 0.137 0.000 0.269 142 V C -0.002 176.210 176.094 0.197 0.000 1.036 142 V CA -0.563 61.788 62.300 0.086 0.000 0.840 142 V CB 0.684 32.530 31.823 0.039 0.000 1.036 142 V HN 0.765 nan 8.190 nan 0.000 0.466 143 K N 3.228 123.719 120.400 0.151 0.000 2.345 143 K HA 0.530 4.932 4.320 0.137 0.000 0.255 143 K C -0.789 175.907 176.600 0.160 0.000 0.934 143 K CA -0.400 55.999 56.287 0.187 0.000 0.801 143 K CB 1.078 33.729 32.500 0.252 0.000 1.137 143 K HN 0.557 nan 8.250 nan 0.000 0.424 144 D N 2.552 123.021 120.400 0.115 0.000 2.872 144 D HA -0.209 4.514 4.640 0.137 0.000 0.248 144 D C -1.303 175.057 176.300 0.100 0.000 1.104 144 D CA 1.255 55.293 54.000 0.063 0.000 0.784 144 D CB -1.391 39.454 40.800 0.075 0.000 1.036 144 D HN 0.510 nan 8.370 nan 0.000 0.426 145 Y N -1.347 118.978 120.300 0.041 0.000 2.598 145 Y HA 0.832 5.464 4.550 0.136 0.000 0.340 145 Y C -0.939 175.085 175.900 0.207 0.000 1.038 145 Y CA -1.796 56.274 58.100 -0.051 0.000 1.100 145 Y CB 1.606 39.831 38.460 -0.391 0.000 1.281 145 Y HN -0.008 nan 8.280 nan 0.000 0.488 146 F N 3.042 123.116 119.950 0.206 0.000 2.651 146 F HA 0.560 5.169 4.527 0.137 0.000 0.327 146 F C -3.121 172.927 175.800 0.415 0.000 1.133 146 F CA -1.645 56.541 58.000 0.310 0.000 1.076 146 F CB 2.121 41.234 39.000 0.188 0.000 1.315 146 F HN 0.463 nan 8.300 nan 0.000 0.499 147 P HA 0.281 nan 4.420 nan 0.000 0.325 147 P C -1.009 176.233 177.300 -0.097 0.000 1.298 147 P CA -0.324 62.322 63.100 -0.758 0.000 0.771 147 P CB 1.297 32.449 31.700 -0.913 0.000 1.389 148 E N 0.287 120.273 120.200 -0.357 0.000 2.404 148 E HA 0.192 4.625 4.350 0.137 0.000 0.261 148 E C -1.727 174.814 176.600 -0.099 0.000 1.074 148 E CA -0.663 55.616 56.400 -0.203 0.000 0.917 148 E CB -0.210 29.263 29.700 -0.378 0.000 0.965 148 E HN 0.412 nan 8.360 nan 0.000 0.433 149 P HA 0.439 nan 4.420 nan 0.000 0.310 149 P C -1.072 176.212 177.300 -0.026 0.000 1.292 149 P CA -0.694 62.387 63.100 -0.031 0.000 0.861 149 P CB 1.565 33.234 31.700 -0.053 0.000 1.337 150 V N -0.121 119.721 119.914 -0.120 0.000 2.709 150 V HA 0.506 4.708 4.120 0.137 0.000 0.308 150 V C -0.170 175.849 176.094 -0.124 0.000 1.062 150 V CA -0.306 61.866 62.300 -0.214 0.000 0.901 150 V CB 2.167 33.648 31.823 -0.569 0.000 1.003 150 V HN 0.885 nan 8.190 nan 0.000 0.425 151 T N 2.273 116.762 114.554 -0.108 0.000 2.888 151 T HA 0.858 5.290 4.350 0.137 0.000 0.284 151 T C -0.917 173.725 174.700 -0.096 0.000 1.017 151 T CA -0.725 61.328 62.100 -0.079 0.000 1.022 151 T CB 1.795 70.626 68.868 -0.061 0.000 1.013 151 T HN 0.416 nan 8.240 nan 0.000 0.465 152 V N 2.352 122.219 119.914 -0.077 0.000 2.638 152 V HA 0.757 4.960 4.120 0.137 0.000 0.306 152 V C 0.005 176.039 176.094 -0.099 0.000 1.052 152 V CA -0.823 61.403 62.300 -0.123 0.000 0.885 152 V CB 1.692 33.445 31.823 -0.117 0.000 0.999 152 V HN 1.302 nan 8.190 nan 0.000 0.424 153 S N 2.392 117.991 115.700 -0.169 0.000 2.671 153 S HA 0.835 5.387 4.470 0.137 0.000 0.299 153 S C -1.697 172.752 174.600 -0.251 0.000 1.116 153 S CA -0.798 57.350 58.200 -0.087 0.000 0.912 153 S CB 1.947 65.131 63.200 -0.027 0.000 1.130 153 S HN 0.542 nan 8.310 nan 0.000 0.501 154 W N 0.842 122.151 121.300 0.015 0.000 2.600 154 W HA 0.533 5.275 4.660 0.137 0.000 0.325 154 W C -0.178 176.364 176.519 0.038 0.000 1.034 154 W CA -0.210 57.158 57.345 0.038 0.000 1.226 154 W CB 0.899 30.390 29.460 0.051 0.000 1.379 154 W HN 0.847 nan 8.180 nan 0.000 0.466 155 N N 1.874 120.718 118.700 0.240 0.000 2.727 155 N HA -0.242 4.580 4.740 0.137 0.000 0.249 155 N C 0.215 175.771 175.510 0.077 0.000 1.048 155 N CA 1.647 54.784 53.050 0.145 0.000 0.714 155 N CB -1.724 36.860 38.487 0.161 0.000 0.959 155 N HN 0.511 nan 8.380 nan 0.000 0.544 156 S N -3.173 112.551 115.700 0.040 0.000 3.561 156 S HA -0.142 4.410 4.470 0.137 0.000 0.318 156 S C 1.369 175.984 174.600 0.025 0.000 1.181 156 S CA 1.778 59.985 58.200 0.013 0.000 0.916 156 S CB -1.508 61.694 63.200 0.004 0.000 0.966 156 S HN 1.685 nan 8.310 nan 0.000 0.550 157 G N -0.521 108.310 108.800 0.052 0.000 2.213 157 G HA2 -0.062 3.980 3.960 0.137 0.000 0.226 157 G HA3 -0.062 3.980 3.960 0.137 0.000 0.226 157 G C 0.799 175.734 174.900 0.059 0.000 0.992 157 G CA 0.812 45.943 45.100 0.052 0.000 0.632 157 G HN 1.648 nan 8.290 nan 0.000 0.511 158 A N -0.766 122.092 122.820 0.063 0.000 2.119 158 A HA 0.590 4.992 4.320 0.137 0.000 0.217 158 A C 1.096 178.720 177.584 0.067 0.000 1.153 158 A CA 1.667 53.736 52.037 0.053 0.000 0.692 158 A CB 0.050 19.074 19.000 0.040 0.000 0.799 158 A HN 1.333 nan 8.150 nan 0.000 0.458 159 L N 0.568 121.859 121.223 0.112 0.000 2.316 159 L HA 0.516 4.938 4.340 0.137 0.000 0.280 159 L C 0.746 177.675 176.870 0.099 0.000 1.006 159 L CA 0.809 55.715 54.840 0.111 0.000 0.836 159 L CB 1.499 43.661 42.059 0.172 0.000 1.221 159 L HN 0.222 nan 8.230 nan 0.000 0.418 160 T N -0.892 113.684 114.554 0.037 0.000 2.966 160 T HA 0.188 4.620 4.350 0.137 0.000 0.254 160 T C 0.695 175.368 174.700 -0.045 0.000 0.961 160 T CA 0.471 62.580 62.100 0.015 0.000 0.915 160 T CB -0.061 68.817 68.868 0.017 0.000 1.186 160 T HN 0.517 nan 8.240 nan 0.000 0.505 161 S N 0.616 116.281 115.700 -0.058 0.000 2.513 161 S HA 0.505 5.057 4.470 0.137 0.000 0.276 161 S C 1.522 176.031 174.600 -0.152 0.000 1.254 161 S CA 0.540 58.687 58.200 -0.088 0.000 1.053 161 S CB 0.026 63.193 63.200 -0.055 0.000 0.958 161 S HN 1.407 nan 8.310 nan 0.000 0.491 162 G N 2.819 111.495 108.800 -0.206 0.000 2.179 162 G HA2 -0.229 3.814 3.960 0.137 0.000 0.260 162 G HA3 -0.229 3.814 3.960 0.137 0.000 0.260 162 G C 0.086 174.708 174.900 -0.464 0.000 0.977 162 G CA 0.136 45.058 45.100 -0.296 0.000 0.641 162 G HN 1.108 nan 8.290 nan 0.000 0.533 163 V N 2.763 122.431 119.914 -0.409 0.000 2.508 163 V HA 0.437 4.639 4.120 0.137 0.000 0.281 163 V C 0.196 176.014 176.094 -0.460 0.000 1.041 163 V CA -0.396 61.685 62.300 -0.366 0.000 1.016 163 V CB 1.099 32.830 31.823 -0.153 0.000 0.984 163 V HN 0.345 nan 8.190 nan 0.000 0.478 164 H N 2.500 121.497 119.070 -0.122 0.000 2.708 164 H HA 0.369 5.007 4.556 0.137 0.000 0.320 164 H C -0.198 174.982 175.328 -0.246 0.000 0.991 164 H CA -0.463 55.437 56.048 -0.247 0.000 1.243 164 H CB 1.657 31.181 29.762 -0.395 0.000 1.446 164 H HN 0.525 nan 8.280 nan 0.000 0.502 165 T N 5.188 119.704 114.554 -0.063 0.000 2.753 165 T HA 0.262 4.694 4.350 0.137 0.000 0.297 165 T C 0.414 175.070 174.700 -0.073 0.000 0.981 165 T CA -0.435 61.672 62.100 0.012 0.000 0.956 165 T CB -0.097 68.821 68.868 0.084 0.000 0.936 165 T HN 0.189 nan 8.240 nan 0.000 0.463 166 F N 4.101 124.127 119.950 0.126 0.000 2.418 166 F HA 0.348 4.957 4.527 0.137 0.000 0.341 166 F C -1.563 174.294 175.800 0.095 0.000 1.120 166 F CA -2.228 55.830 58.000 0.097 0.000 1.232 166 F CB 0.172 39.226 39.000 0.090 0.000 1.175 166 F HN 0.339 nan 8.300 nan 0.000 0.569 167 P HA 0.124 nan 4.420 nan 0.000 0.268 167 P C -0.902 176.526 177.300 0.212 0.000 1.205 167 P CA -0.262 62.951 63.100 0.189 0.000 0.771 167 P CB 0.475 32.268 31.700 0.155 0.000 0.858 168 A N 2.670 125.610 122.820 0.200 0.000 2.445 168 A HA 0.436 4.838 4.320 0.137 0.000 0.242 168 A C 0.215 177.934 177.584 0.225 0.000 1.075 168 A CA -0.184 51.994 52.037 0.235 0.000 0.777 168 A CB -0.129 19.032 19.000 0.267 0.000 1.013 168 A HN 0.478 nan 8.150 nan 0.000 0.493 169 V N 0.690 120.718 119.914 0.191 0.000 2.715 169 V HA 0.730 4.932 4.120 0.137 0.000 0.310 169 V C -0.451 175.675 176.094 0.053 0.000 1.054 169 V CA -1.072 61.300 62.300 0.120 0.000 0.928 169 V CB 1.437 33.294 31.823 0.057 0.000 1.007 169 V HN 0.845 nan 8.190 nan 0.000 0.437 170 L N 4.047 125.234 121.223 -0.060 0.000 2.260 170 L HA 0.510 4.932 4.340 0.137 0.000 0.289 170 L C 0.359 177.122 176.870 -0.177 0.000 1.057 170 L CA 0.468 55.127 54.840 -0.302 0.000 0.811 170 L CB 0.777 42.639 42.059 -0.329 0.000 1.184 170 L HN 0.930 nan 8.230 nan 0.000 0.429 171 Q N 1.572 121.262 119.800 -0.184 0.000 2.316 171 Q HA 0.218 4.640 4.340 0.137 0.000 0.215 171 Q C 1.225 177.157 176.000 -0.113 0.000 1.020 171 Q CA 0.342 56.078 55.803 -0.112 0.000 0.970 171 Q CB 0.819 29.504 28.738 -0.088 0.000 1.187 171 Q HN 0.797 nan 8.270 nan 0.000 0.546 172 S N -0.834 114.819 115.700 -0.078 0.000 2.453 172 S HA -0.152 4.400 4.470 0.137 0.000 0.231 172 S C 1.800 176.353 174.600 -0.079 0.000 1.005 172 S CA 1.038 59.195 58.200 -0.070 0.000 0.949 172 S CB -0.343 62.827 63.200 -0.050 0.000 0.774 172 S HN 0.654 nan 8.310 nan 0.000 0.510 173 S N 1.029 116.681 115.700 -0.081 0.000 2.469 173 S HA 0.247 4.799 4.470 0.137 0.000 0.238 173 S C 1.773 176.301 174.600 -0.119 0.000 0.998 173 S CA 0.877 59.027 58.200 -0.084 0.000 0.957 173 S CB -1.072 62.089 63.200 -0.067 0.000 0.764 173 S HN 1.596 nan 8.310 nan 0.000 0.514 174 G N 0.186 108.895 108.800 -0.152 0.000 2.157 174 G HA2 -0.183 3.860 3.960 0.137 0.000 0.239 174 G HA3 -0.183 3.860 3.960 0.137 0.000 0.239 174 G C -0.184 174.569 174.900 -0.244 0.000 0.982 174 G CA 0.156 45.132 45.100 -0.206 0.000 0.650 174 G HN 0.549 nan 8.290 nan 0.000 0.527 175 L N -0.059 121.042 121.223 -0.204 0.000 2.334 175 L HA 0.681 5.103 4.340 0.137 0.000 0.273 175 L C 0.483 177.182 176.870 -0.284 0.000 1.013 175 L CA -1.628 53.116 54.840 -0.159 0.000 0.816 175 L CB 1.101 43.119 42.059 -0.069 0.000 1.278 175 L HN 0.064 nan 8.230 nan 0.000 0.431 176 Y N 0.597 120.721 120.300 -0.293 0.000 2.314 176 Y HA 0.382 5.014 4.550 0.137 0.000 0.334 176 Y C 0.706 176.303 175.900 -0.505 0.000 1.266 176 Y CA 0.357 58.154 58.100 -0.505 0.000 1.391 176 Y CB 1.376 39.275 38.460 -0.935 0.000 1.306 176 Y HN 0.490 nan 8.280 nan 0.000 0.558 177 S N 1.995 117.665 115.700 -0.049 0.000 2.533 177 S HA 0.770 5.322 4.470 0.137 0.000 0.271 177 S C -1.744 172.985 174.600 0.214 0.000 1.143 177 S CA -0.709 57.557 58.200 0.111 0.000 0.891 177 S CB 0.443 63.687 63.200 0.074 0.000 1.105 177 S HN 0.588 nan 8.310 nan 0.000 0.468 178 L N 0.965 122.357 121.223 0.281 0.000 2.502 178 L HA 0.979 5.401 4.340 0.137 0.000 0.253 178 L C -0.733 176.268 176.870 0.218 0.000 1.070 178 L CA -0.608 54.379 54.840 0.245 0.000 0.871 178 L CB 1.506 43.731 42.059 0.276 0.000 1.487 178 L HN 0.427 nan 8.230 nan 0.000 0.408 179 S N -0.299 115.550 115.700 0.248 0.000 2.548 179 S HA 0.776 5.328 4.470 0.137 0.000 0.286 179 S C -1.085 173.748 174.600 0.387 0.000 1.098 179 S CA -0.625 57.738 58.200 0.272 0.000 0.930 179 S CB 1.738 65.060 63.200 0.203 0.000 1.070 179 S HN 0.824 nan 8.310 nan 0.000 0.480 180 S N 1.857 117.770 115.700 0.355 0.000 2.519 180 S HA 0.771 5.324 4.470 0.137 0.000 0.309 180 S C -0.534 174.350 174.600 0.473 0.000 1.100 180 S CA -0.586 57.859 58.200 0.409 0.000 1.059 180 S CB 0.545 63.974 63.200 0.383 0.000 1.008 180 S HN 0.777 nan 8.310 nan 0.000 0.478 181 V N 2.603 122.716 119.914 0.331 0.000 3.046 181 V HA 1.011 5.213 4.120 0.137 0.000 0.316 181 V C -0.754 175.237 176.094 -0.171 0.000 1.104 181 V CA -0.645 61.737 62.300 0.138 0.000 1.006 181 V CB 1.594 33.541 31.823 0.207 0.000 1.058 181 V HN 0.729 nan 8.190 nan 0.000 0.440 182 V N 1.958 121.644 119.914 -0.380 0.000 2.932 182 V HA 0.776 4.979 4.120 0.137 0.000 0.307 182 V C -0.215 175.658 176.094 -0.369 0.000 1.147 182 V CA 0.502 62.500 62.300 -0.502 0.000 0.951 182 V CB 2.679 33.968 31.823 -0.889 0.000 1.031 182 V HN 1.505 nan 8.190 nan 0.000 0.426 183 T N 3.561 117.949 114.554 -0.277 0.000 2.795 183 T HA 0.837 5.269 4.350 0.137 0.000 0.282 183 T C -0.415 174.161 174.700 -0.207 0.000 0.980 183 T CA -0.212 61.766 62.100 -0.204 0.000 1.012 183 T CB 1.324 70.125 68.868 -0.112 0.000 0.936 183 T HN 1.484 nan 8.240 nan 0.000 0.457 184 V N -0.716 119.082 119.914 -0.193 0.000 3.167 184 V HA 0.838 5.040 4.120 0.137 0.000 0.310 184 V C -3.201 172.851 176.094 -0.069 0.000 1.207 184 V CA -3.345 58.876 62.300 -0.133 0.000 1.059 184 V CB 1.457 33.166 31.823 -0.190 0.000 1.079 184 V HN 0.635 nan 8.190 nan 0.000 0.446 185 P HA 0.322 nan 4.420 nan 0.000 0.276 185 P C 0.704 178.009 177.300 0.008 0.000 1.235 185 P CA 0.047 63.146 63.100 -0.002 0.000 0.772 185 P CB 1.167 32.876 31.700 0.015 0.000 0.871 186 S N 1.624 117.324 115.700 0.000 0.000 2.382 186 S HA -0.191 4.361 4.470 0.137 0.000 0.228 186 S C 1.938 176.552 174.600 0.024 0.000 1.027 186 S CA 1.510 59.715 58.200 0.007 0.000 0.991 186 S CB -1.323 61.878 63.200 0.001 0.000 0.823 186 S HN 0.612 nan 8.310 nan 0.000 0.469 187 S N 2.760 118.472 115.700 0.022 0.000 2.420 187 S HA -0.186 4.366 4.470 0.137 0.000 0.237 187 S C 1.863 176.486 174.600 0.038 0.000 1.023 187 S CA 1.539 59.753 58.200 0.025 0.000 0.991 187 S CB -0.918 62.293 63.200 0.018 0.000 0.792 187 S HN 0.734 nan 8.310 nan 0.000 0.488 188 S N 0.802 116.536 115.700 0.057 0.000 2.558 188 S HA 0.273 4.825 4.470 0.137 0.000 0.217 188 S C 1.664 176.337 174.600 0.121 0.000 0.975 188 S CA 0.002 58.251 58.200 0.081 0.000 0.912 188 S CB -0.624 62.642 63.200 0.111 0.000 0.776 188 S HN 0.549 nan 8.310 nan 0.000 0.526 189 L N 1.021 122.315 121.223 0.119 0.000 2.141 189 L HA 0.050 4.472 4.340 0.137 0.000 0.209 189 L C 2.815 179.746 176.870 0.102 0.000 1.094 189 L CA 1.220 56.147 54.840 0.145 0.000 0.763 189 L CB -0.945 41.166 42.059 0.087 0.000 0.908 189 L HN 0.567 nan 8.230 nan 0.000 0.437 190 G N -0.693 108.145 108.800 0.063 0.000 2.421 190 G HA2 -0.203 3.839 3.960 0.137 0.000 0.217 190 G HA3 -0.203 3.839 3.960 0.137 0.000 0.217 190 G C 1.656 176.573 174.900 0.029 0.000 1.143 190 G CA 1.238 46.363 45.100 0.042 0.000 0.784 190 G HN 0.452 nan 8.290 nan 0.000 0.541 191 T N -2.422 112.144 114.554 0.020 0.000 3.071 191 T HA 0.199 4.631 4.350 0.137 0.000 0.239 191 T C 1.153 175.827 174.700 -0.042 0.000 0.997 191 T CA 0.204 62.301 62.100 -0.006 0.000 1.134 191 T CB -0.080 68.783 68.868 -0.008 0.000 0.928 191 T HN 0.171 nan 8.240 nan 0.000 0.453 192 Q N 2.475 122.231 119.800 -0.072 0.000 2.313 192 Q HA 0.362 4.784 4.340 0.137 0.000 0.266 192 Q C -0.798 174.994 176.000 -0.347 0.000 0.989 192 Q CA 0.324 55.990 55.803 -0.229 0.000 0.890 192 Q CB 0.626 29.182 28.738 -0.303 0.000 1.200 192 Q HN 0.287 nan 8.270 nan 0.000 0.396 193 T N 4.898 119.246 114.554 -0.343 0.000 2.856 193 T HA 0.377 4.809 4.350 0.137 0.000 0.292 193 T C -1.142 173.314 174.700 -0.408 0.000 0.980 193 T CA 0.043 61.996 62.100 -0.246 0.000 1.091 193 T CB 0.146 68.954 68.868 -0.100 0.000 0.936 193 T HN 0.402 nan 8.240 nan 0.000 0.503 194 Y N 2.498 122.866 120.300 0.114 0.000 2.350 194 Y HA 0.648 5.280 4.550 0.137 0.000 0.338 194 Y C 0.026 176.079 175.900 0.255 0.000 0.961 194 Y CA -1.064 57.161 58.100 0.209 0.000 1.100 194 Y CB 1.148 39.727 38.460 0.199 0.000 1.179 194 Y HN 0.446 nan 8.280 nan 0.000 0.454 195 I N 3.516 124.332 120.570 0.411 0.000 2.569 195 I HA 0.395 4.647 4.170 0.137 0.000 0.290 195 I C -0.879 175.181 176.117 -0.096 0.000 1.088 195 I CA -0.848 60.543 61.300 0.151 0.000 1.047 195 I CB 1.683 39.718 38.000 0.058 0.000 1.237 195 I HN 0.727 nan 8.210 nan 0.000 0.421 196 c N 3.220 121.544 118.600 -0.458 0.000 2.341 196 c HA 0.659 5.311 4.570 0.137 0.000 0.338 196 c C -0.386 173.432 174.090 -0.454 0.000 1.257 196 c CA -0.693 55.082 56.329 -0.923 0.000 1.883 196 c CB -0.112 41.628 42.510 -1.283 0.000 2.334 196 c HN 0.838 nan 8.230 nan 0.000 0.524 197 N N 2.376 120.835 118.700 -0.401 0.000 2.444 197 N HA 0.583 5.405 4.740 0.137 0.000 0.262 197 N C -1.123 174.257 175.510 -0.217 0.000 0.974 197 N CA -0.519 52.392 53.050 -0.233 0.000 0.933 197 N CB 1.813 40.209 38.487 -0.153 0.000 1.137 197 N HN 0.629 nan 8.380 nan 0.000 0.498 198 V N 2.056 121.862 119.914 -0.179 0.000 2.417 198 V HA 0.433 4.635 4.120 0.137 0.000 0.291 198 V C -0.455 175.567 176.094 -0.121 0.000 1.024 198 V CA -0.743 61.459 62.300 -0.164 0.000 0.861 198 V CB 1.429 33.149 31.823 -0.172 0.000 0.985 198 V HN 0.672 nan 8.190 nan 0.000 0.436 199 N N 2.474 121.108 118.700 -0.110 0.000 2.442 199 N HA 0.283 5.105 4.740 0.137 0.000 0.274 199 N C -0.981 174.494 175.510 -0.058 0.000 1.002 199 N CA -0.422 52.581 53.050 -0.078 0.000 0.910 199 N CB 1.088 39.530 38.487 -0.075 0.000 1.244 199 N HN 0.841 nan 8.380 nan 0.000 0.492 200 H N 3.592 122.567 119.070 -0.159 0.000 2.683 200 H HA 0.222 4.860 4.556 0.137 0.000 0.270 200 H C 0.313 175.580 175.328 -0.101 0.000 1.201 200 H CA -0.236 55.711 56.048 -0.169 0.000 1.277 200 H CB 0.800 30.453 29.762 -0.183 0.000 1.400 200 H HN 0.522 nan 8.280 nan 0.000 0.504 201 K N 3.136 123.371 120.400 -0.275 0.000 2.097 201 K HA -0.056 4.346 4.320 0.137 0.000 0.206 201 K C -1.002 175.405 176.600 -0.322 0.000 1.049 201 K CA 1.060 57.204 56.287 -0.239 0.000 0.933 201 K CB -0.395 32.011 32.500 -0.157 0.000 0.717 201 K HN 0.478 nan 8.250 nan 0.000 0.442 202 P HA -0.137 nan 4.420 nan 0.000 0.219 202 P C 0.858 177.994 177.300 -0.275 0.000 1.146 202 P CA 1.373 64.238 63.100 -0.391 0.000 0.808 202 P CB 0.141 31.582 31.700 -0.431 0.000 0.779 203 S N -3.349 112.151 115.700 -0.333 0.000 2.559 203 S HA 0.131 4.683 4.470 0.137 0.000 0.226 203 S C 0.510 175.101 174.600 -0.016 0.000 1.000 203 S CA -0.398 57.786 58.200 -0.028 0.000 0.948 203 S CB -0.875 62.459 63.200 0.223 0.000 0.870 203 S HN -0.055 nan 8.310 nan 0.000 0.497 204 N N 1.636 120.292 118.700 -0.074 0.000 2.725 204 N HA -0.113 4.709 4.740 0.137 0.000 0.251 204 N C -1.154 174.349 175.510 -0.012 0.000 1.031 204 N CA 1.304 54.327 53.050 -0.044 0.000 0.720 204 N CB -1.834 36.635 38.487 -0.031 0.000 0.930 204 N HN 0.547 nan 8.380 nan 0.000 0.543 205 T N 1.062 115.621 114.554 0.008 0.000 2.772 205 T HA 0.376 4.808 4.350 0.137 0.000 0.288 205 T C 0.387 175.082 174.700 -0.009 0.000 0.994 205 T CA -0.524 61.589 62.100 0.021 0.000 0.951 205 T CB 1.966 70.876 68.868 0.070 0.000 0.933 205 T HN -0.004 nan 8.240 nan 0.000 0.447 206 K N 2.502 122.885 120.400 -0.028 0.000 2.345 206 K HA 0.723 5.125 4.320 0.137 0.000 0.255 206 K C -1.243 175.324 176.600 -0.055 0.000 0.934 206 K CA -0.807 55.452 56.287 -0.047 0.000 0.801 206 K CB 2.363 34.836 32.500 -0.046 0.000 1.137 206 K HN 0.294 nan 8.250 nan 0.000 0.424 207 V N 2.708 122.576 119.914 -0.077 0.000 2.638 207 V HA 0.233 4.435 4.120 0.137 0.000 0.306 207 V C -1.059 174.974 176.094 -0.101 0.000 1.052 207 V CA -0.997 61.252 62.300 -0.085 0.000 0.885 207 V CB 2.123 33.885 31.823 -0.103 0.000 0.999 207 V HN 0.703 nan 8.190 nan 0.000 0.424 208 D N 3.629 123.979 120.400 -0.083 0.000 2.349 208 D HA 0.418 5.141 4.640 0.137 0.000 0.232 208 D C -0.389 175.866 176.300 -0.075 0.000 1.071 208 D CA -0.501 53.446 54.000 -0.090 0.000 0.832 208 D CB 2.233 42.995 40.800 -0.062 0.000 1.086 208 D HN 0.364 nan 8.370 nan 0.000 0.504 209 K N 2.132 122.474 120.400 -0.096 0.000 2.425 209 K HA 0.235 4.637 4.320 0.137 0.000 0.259 209 K C -0.432 176.162 176.600 -0.009 0.000 0.978 209 K CA -0.730 55.525 56.287 -0.054 0.000 0.883 209 K CB 1.011 33.469 32.500 -0.070 0.000 1.110 209 K HN 0.199 nan 8.250 nan 0.000 0.436 210 R N 3.025 123.545 120.500 0.032 0.000 2.438 210 R HA 0.321 4.743 4.340 0.137 0.000 0.287 210 R C -1.060 175.315 176.300 0.124 0.000 1.077 210 R CA -0.380 55.770 56.100 0.084 0.000 1.034 210 R CB 0.653 30.993 30.300 0.067 0.000 0.993 210 R HN 0.381 nan 8.270 nan 0.000 0.459 211 V N 5.007 125.041 119.914 0.200 0.000 2.378 211 V HA 0.290 4.492 4.120 0.137 0.000 0.288 211 V C -0.295 175.913 176.094 0.191 0.000 1.016 211 V CA -0.627 61.798 62.300 0.208 0.000 0.840 211 V CB 1.438 33.434 31.823 0.288 0.000 0.994 211 V HN 0.834 nan 8.190 nan 0.000 0.431 212 E N 4.933 125.215 120.200 0.137 0.000 2.212 212 E HA 0.467 4.899 4.350 0.137 0.000 0.270 212 E C -2.604 174.052 176.600 0.093 0.000 0.956 212 E CA -2.007 54.462 56.400 0.115 0.000 0.825 212 E CB 2.014 31.766 29.700 0.087 0.000 1.167 212 E HN 0.387 nan 8.360 nan 0.000 0.400 213 P HA -0.024 nan 4.420 nan 0.000 0.267 213 P C -0.367 176.962 177.300 0.048 0.000 1.200 213 P CA -0.051 63.083 63.100 0.058 0.000 0.772 213 P CB 0.414 32.146 31.700 0.054 0.000 0.855 214 K N 1.646 122.068 120.400 0.038 0.000 2.436 214 K HA 0.103 4.505 4.320 0.137 0.000 0.275 214 K C 0.982 177.598 176.600 0.028 0.000 0.999 214 K CA 0.670 56.976 56.287 0.033 0.000 0.980 214 K CB -0.049 32.466 32.500 0.025 0.000 0.919 214 K HN 0.284 nan 8.250 nan 0.000 0.484 215 S N 1.481 117.196 115.700 0.026 0.000 2.371 215 S HA -0.015 4.537 4.470 0.137 0.000 0.221 215 S C 0.382 174.992 174.600 0.017 0.000 1.036 215 S CA 0.434 58.648 58.200 0.022 0.000 0.965 215 S CB 0.203 63.416 63.200 0.022 0.000 0.845 215 S HN 0.684 nan 8.310 nan 0.000 0.475 216 C N 3.453 122.761 119.300 0.015 0.000 2.484 216 C HA 0.478 5.020 4.460 0.137 0.000 0.494 216 C C 0.395 175.391 174.990 0.010 0.000 1.052 216 C CA -1.161 57.863 59.018 0.011 0.000 1.307 216 C CB -2.078 25.667 27.740 0.008 0.000 1.464 216 C HN 0.466 nan 8.230 nan 0.000 0.564 217 D N 0.000 120.407 120.400 0.011 0.000 6.856 217 D HA 0.000 4.722 4.640 0.137 0.000 0.175 217 D CA 0.000 54.006 54.000 0.010 0.000 0.868 217 D CB 0.000 40.807 40.800 0.012 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683