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 2wob_1_E DATA FIRST_RESID 8 DATA SEQUENCE DANASISVSY KCGVKDGTKN TIRATINIKN TGTTPVNLSD IKVRYWFTSD DATA SEQUENCE GNEQNNFVCD YAAFGTDKVK GIVKKIENSV PGADTYCEIS FTEDAGRLAP DATA SEQUENCE GGSTGTIPFR IEGAAEYDQT DDYSYNSEMS DDFGDNTKIT AYIKDKLKYG DATA SEQUENCE VEAAAL 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 8 D HA 0.000 nan 4.640 nan 0.000 0.175 8 D C 0.000 176.310 176.300 0.017 0.000 2.045 8 D CA 0.000 54.010 54.000 0.017 0.000 0.868 8 D CB 0.000 40.808 40.800 0.013 0.000 0.688 9 A N 0.554 123.386 122.820 0.020 0.000 4.414 9 A HA -0.441 3.879 4.320 0.000 0.000 0.259 9 A C 1.376 178.970 177.584 0.017 0.000 0.774 9 A CA 1.942 53.990 52.037 0.019 0.000 1.184 9 A CB -2.400 16.610 19.000 0.016 0.000 1.070 9 A HN 0.566 nan 8.150 nan 0.000 0.747 10 N N -0.148 118.561 118.700 0.015 0.000 2.461 10 N HA 0.333 5.073 4.740 0.000 0.000 0.188 10 N C 0.519 176.038 175.510 0.015 0.000 1.134 10 N CA 0.483 53.541 53.050 0.013 0.000 0.878 10 N CB 0.019 38.512 38.487 0.010 0.000 0.972 10 N HN 0.823 nan 8.380 nan 0.000 0.456 11 A N 0.937 123.769 122.820 0.019 0.000 2.290 11 A HA 0.557 4.877 4.320 0.000 0.000 0.310 11 A C -0.084 177.517 177.584 0.028 0.000 1.202 11 A CA -0.276 51.774 52.037 0.021 0.000 0.837 11 A CB 1.083 20.098 19.000 0.024 0.000 1.139 11 A HN 0.044 nan 8.150 nan 0.000 0.509 12 S N 1.876 117.593 115.700 0.028 0.000 2.556 12 S HA 0.658 5.128 4.470 0.000 0.000 0.280 12 S C -1.027 173.593 174.600 0.034 0.000 1.141 12 S CA -0.457 57.766 58.200 0.038 0.000 0.883 12 S CB 0.495 63.718 63.200 0.038 0.000 1.103 12 S HN 1.486 nan 8.310 nan 0.000 0.453 13 I N 0.862 121.459 120.570 0.045 0.000 2.994 13 I HA 0.907 5.077 4.170 0.000 0.000 0.306 13 I C -0.502 175.620 176.117 0.007 0.000 1.195 13 I CA -0.885 60.426 61.300 0.018 0.000 1.001 13 I CB 2.185 40.195 38.000 0.016 0.000 1.244 13 I HN 0.737 nan 8.210 nan 0.000 0.437 14 S N 2.466 118.111 115.700 -0.093 0.000 2.667 14 S HA 0.879 5.349 4.470 0.000 0.000 0.292 14 S C -0.979 173.340 174.600 -0.469 0.000 1.126 14 S CA -0.708 57.278 58.200 -0.356 0.000 0.881 14 S CB 2.121 65.213 63.200 -0.181 0.000 1.132 14 S HN 0.597 nan 8.310 nan 0.000 0.492 15 V N 2.153 121.516 119.914 -0.918 0.000 2.540 15 V HA 0.762 4.882 4.120 0.000 0.000 0.302 15 V C 0.063 176.031 176.094 -0.211 0.000 1.035 15 V CA -0.496 61.557 62.300 -0.411 0.000 0.873 15 V CB 1.545 33.209 31.823 -0.265 0.000 0.992 15 V HN 1.161 nan 8.190 nan 0.000 0.428 16 S N 3.921 119.653 115.700 0.053 0.000 2.664 16 S HA 0.863 5.333 4.470 0.000 0.000 0.304 16 S C -1.158 173.732 174.600 0.483 0.000 1.099 16 S CA -0.679 57.670 58.200 0.248 0.000 1.003 16 S CB 2.140 65.477 63.200 0.228 0.000 1.092 16 S HN 0.905 nan 8.310 nan 0.000 0.525 17 Y N 0.294 120.790 120.300 0.328 0.000 2.470 17 Y HA 0.663 5.213 4.550 0.000 0.000 0.341 17 Y C -1.114 174.716 175.900 -0.116 0.000 1.021 17 Y CA -0.744 57.475 58.100 0.199 0.000 1.025 17 Y CB 1.606 40.174 38.460 0.180 0.000 1.266 17 Y HN 0.958 nan 8.280 nan 0.000 0.448 18 K N 6.284 126.053 120.400 -1.053 0.000 2.426 18 K HA 0.576 4.896 4.320 0.000 0.000 0.254 18 K C -0.995 174.854 176.600 -1.252 0.000 0.936 18 K CA -0.820 54.719 56.287 -1.248 0.000 0.801 18 K CB 0.889 32.563 32.500 -1.376 0.000 1.139 18 K HN 0.928 nan 8.250 nan 0.000 0.424 19 C N 2.324 120.964 119.300 -1.100 0.000 2.644 19 C HA 0.720 5.180 4.460 0.000 0.000 0.417 19 C C 1.019 175.794 174.990 -0.359 0.000 1.304 19 C CA -0.379 58.298 59.018 -0.568 0.000 2.035 19 C CB -0.348 27.240 27.740 -0.253 0.000 2.673 19 C HN 0.881 nan 8.230 nan 0.000 0.602 20 G N 2.229 110.887 108.800 -0.238 0.000 2.606 20 G HA2 0.435 4.395 3.960 0.000 0.000 0.262 20 G HA3 0.435 4.395 3.960 0.000 0.000 0.262 20 G C 0.710 175.543 174.900 -0.111 0.000 1.394 20 G CA -0.021 44.957 45.100 -0.203 0.000 1.044 20 G HN 0.860 nan 8.290 nan 0.000 0.553 21 V N 0.249 120.100 119.914 -0.106 0.000 2.220 21 V HA -0.216 3.904 4.120 0.000 0.000 0.250 21 V C 2.202 178.274 176.094 -0.035 0.000 1.056 21 V CA 3.253 65.510 62.300 -0.072 0.000 1.016 21 V CB -0.777 31.002 31.823 -0.072 0.000 0.639 21 V HN 1.002 nan 8.190 nan 0.000 0.446 22 K N -3.360 117.026 120.400 -0.022 0.000 3.030 22 K HA -0.253 4.067 4.320 0.000 0.000 0.384 22 K C 0.754 177.351 176.600 -0.006 0.000 0.560 22 K CA 0.928 57.217 56.287 0.002 0.000 1.690 22 K CB -1.146 31.368 32.500 0.024 0.000 1.009 22 K HN 0.454 nan 8.250 nan 0.000 0.444 23 D N -1.428 118.962 120.400 -0.015 0.000 4.100 23 D HA -0.183 4.457 4.640 0.000 0.000 0.138 23 D C 0.461 176.755 176.300 -0.009 0.000 0.819 23 D CA 3.417 57.407 54.000 -0.016 0.000 1.117 23 D CB -1.351 39.437 40.800 -0.020 0.000 0.537 23 D HN 0.950 nan 8.370 nan 0.000 0.539 24 G N -3.691 105.105 108.800 -0.007 0.000 2.369 24 G HA2 0.304 4.264 3.960 0.000 0.000 0.295 24 G HA3 0.304 4.264 3.960 0.000 0.000 0.295 24 G C 0.128 175.026 174.900 -0.004 0.000 1.298 24 G CA 0.776 45.871 45.100 -0.008 0.000 0.940 24 G HN 0.734 nan 8.290 nan 0.000 0.536 25 T N -0.794 113.758 114.554 -0.004 0.000 3.065 25 T HA 0.229 4.579 4.350 0.000 0.000 0.252 25 T C 1.460 176.160 174.700 -0.000 0.000 1.099 25 T CA 1.849 63.946 62.100 -0.005 0.000 1.063 25 T CB -0.705 68.157 68.868 -0.009 0.000 0.948 25 T HN 0.939 nan 8.240 nan 0.000 0.506 26 K N 0.130 120.537 120.400 0.013 0.000 3.553 26 K HA -0.151 4.169 4.320 0.000 0.000 0.303 26 K C 0.048 176.681 176.600 0.056 0.000 1.327 26 K CA 1.127 57.433 56.287 0.031 0.000 0.983 26 K CB -1.573 30.938 32.500 0.018 0.000 1.275 26 K HN 0.539 nan 8.250 nan 0.000 0.453 27 N N 0.327 119.044 118.700 0.027 0.000 2.235 27 N HA 0.025 4.765 4.740 0.000 0.000 0.209 27 N C -0.706 174.896 175.510 0.154 0.000 1.122 27 N CA 0.068 53.109 53.050 -0.015 0.000 0.845 27 N CB 0.699 39.135 38.487 -0.085 0.000 1.004 27 N HN 0.017 nan 8.380 nan 0.000 0.499 28 T N 1.017 115.682 114.554 0.185 0.000 2.841 28 T HA 0.467 4.817 4.350 0.000 0.000 0.285 28 T C -0.053 174.672 174.700 0.040 0.000 0.991 28 T CA -0.536 61.645 62.100 0.136 0.000 0.966 28 T CB 1.610 70.491 68.868 0.021 0.000 0.962 28 T HN 0.025 nan 8.240 nan 0.000 0.438 29 I N 3.496 124.000 120.570 -0.110 0.000 2.342 29 I HA 0.396 4.566 4.170 0.000 0.000 0.291 29 I C 0.532 176.472 176.117 -0.295 0.000 1.010 29 I CA -0.507 60.633 61.300 -0.266 0.000 1.308 29 I CB 0.774 38.464 38.000 -0.517 0.000 1.400 29 I HN 0.314 nan 8.210 nan 0.000 0.488 30 R N 5.323 125.657 120.500 -0.276 0.000 2.494 30 R HA 0.859 5.199 4.340 0.000 0.000 0.305 30 R C -0.958 175.065 176.300 -0.462 0.000 0.959 30 R CA -0.661 55.214 56.100 -0.374 0.000 0.864 30 R CB 2.209 32.365 30.300 -0.239 0.000 1.159 30 R HN 0.739 nan 8.270 nan 0.000 0.446 31 A N 1.455 123.799 122.820 -0.793 0.000 2.594 31 A HA 0.737 5.057 4.320 0.000 0.000 0.291 31 A C -1.056 176.179 177.584 -0.581 0.000 1.105 31 A CA -0.682 50.966 52.037 -0.648 0.000 0.694 31 A CB 2.272 20.959 19.000 -0.522 0.000 1.291 31 A HN 0.513 nan 8.150 nan 0.000 0.410 32 T N 1.463 115.856 114.554 -0.267 0.000 2.848 32 T HA 0.641 4.991 4.350 0.000 0.000 0.285 32 T C -0.191 174.684 174.700 0.292 0.000 0.995 32 T CA -0.131 61.991 62.100 0.036 0.000 0.970 32 T CB 0.812 69.684 68.868 0.007 0.000 0.976 32 T HN 0.841 nan 8.240 nan 0.000 0.441 33 I N 0.388 121.247 120.570 0.482 0.000 2.957 33 I HA 0.832 5.002 4.170 0.000 0.000 0.310 33 I C -0.778 175.583 176.117 0.407 0.000 1.063 33 I CA -1.081 60.525 61.300 0.509 0.000 1.033 33 I CB 2.169 40.465 38.000 0.493 0.000 1.230 33 I HN 0.376 nan 8.210 nan 0.000 0.447 34 N N 3.116 121.986 118.700 0.284 0.000 2.430 34 N HA 0.530 5.271 4.740 0.000 0.000 0.290 34 N C -1.677 173.873 175.510 0.067 0.000 1.063 34 N CA -0.500 52.602 53.050 0.088 0.000 0.883 34 N CB 1.890 40.284 38.487 -0.156 0.000 1.465 34 N HN 0.719 nan 8.380 nan 0.000 0.493 35 I N 1.994 122.599 120.570 0.058 0.000 2.336 35 I HA 0.351 4.521 4.170 0.000 0.000 0.292 35 I C 0.307 176.412 176.117 -0.020 0.000 0.991 35 I CA -0.657 60.657 61.300 0.024 0.000 1.227 35 I CB 1.439 39.472 38.000 0.055 0.000 1.366 35 I HN 0.318 nan 8.210 nan 0.000 0.466 36 K N 5.077 125.450 120.400 -0.044 0.000 2.316 36 K HA 0.327 4.647 4.320 0.000 0.000 0.251 36 K C -0.743 175.838 176.600 -0.032 0.000 0.934 36 K CA -0.770 55.493 56.287 -0.040 0.000 0.802 36 K CB 1.449 33.922 32.500 -0.045 0.000 1.171 36 K HN 0.473 nan 8.250 nan 0.000 0.426 37 N N 2.389 121.075 118.700 -0.025 0.000 2.437 37 N HA 0.042 4.782 4.740 0.000 0.000 0.243 37 N C -0.219 175.287 175.510 -0.007 0.000 1.041 37 N CA -0.065 52.975 53.050 -0.015 0.000 0.940 37 N CB 1.153 39.629 38.487 -0.019 0.000 1.133 37 N HN 0.706 nan 8.380 nan 0.000 0.506 38 T N -0.248 114.307 114.554 0.003 0.000 3.105 38 T HA 0.326 4.676 4.350 0.000 0.000 0.253 38 T C 0.958 175.666 174.700 0.015 0.000 1.047 38 T CA -0.365 61.741 62.100 0.011 0.000 0.944 38 T CB 0.229 69.111 68.868 0.022 0.000 1.016 38 T HN 0.305 nan 8.240 nan 0.000 0.544 39 G N 1.440 110.247 108.800 0.012 0.000 2.641 39 G HA2 0.453 4.413 3.960 0.000 0.000 0.239 39 G HA3 0.453 4.413 3.960 0.000 0.000 0.239 39 G C 0.713 175.617 174.900 0.007 0.000 1.402 39 G CA 0.076 45.183 45.100 0.012 0.000 1.046 39 G HN 0.321 nan 8.290 nan 0.000 0.565 40 T N -2.943 111.615 114.554 0.006 0.000 3.085 40 T HA 0.328 4.678 4.350 0.000 0.000 0.264 40 T C 0.580 175.281 174.700 0.002 0.000 1.019 40 T CA 0.634 62.736 62.100 0.004 0.000 0.910 40 T CB -0.147 68.724 68.868 0.005 0.000 1.059 40 T HN 0.848 nan 8.240 nan 0.000 0.542 41 T N -0.275 114.280 114.554 0.001 0.000 2.900 41 T HA 0.692 5.042 4.350 0.000 0.000 0.295 41 T C -3.458 171.238 174.700 -0.005 0.000 1.044 41 T CA -2.179 59.920 62.100 -0.001 0.000 0.995 41 T CB 2.032 70.901 68.868 0.002 0.000 1.072 41 T HN -0.203 nan 8.240 nan 0.000 0.473 42 P HA 0.475 nan 4.420 nan 0.000 0.272 42 P C -1.029 176.261 177.300 -0.018 0.000 1.223 42 P CA -0.546 62.543 63.100 -0.017 0.000 0.784 42 P CB 0.673 32.360 31.700 -0.020 0.000 0.923 43 V N 2.866 122.764 119.914 -0.027 0.000 2.638 43 V HA 0.283 4.403 4.120 0.000 0.000 0.306 43 V C -0.128 175.938 176.094 -0.048 0.000 1.052 43 V CA -0.842 61.443 62.300 -0.024 0.000 0.885 43 V CB 1.857 33.672 31.823 -0.014 0.000 0.999 43 V HN 0.436 nan 8.190 nan 0.000 0.424 44 N N 3.441 122.116 118.700 -0.041 0.000 2.475 44 N HA 0.266 5.006 4.740 0.000 0.000 0.267 44 N C 1.125 176.587 175.510 -0.079 0.000 1.169 44 N CA -0.114 52.898 53.050 -0.064 0.000 0.947 44 N CB 1.619 40.081 38.487 -0.041 0.000 1.061 44 N HN 0.603 nan 8.380 nan 0.000 0.466 45 L N 1.327 122.449 121.223 -0.169 0.000 2.129 45 L HA -0.250 4.090 4.340 0.000 0.000 0.212 45 L C 2.200 179.079 176.870 0.015 0.000 1.087 45 L CA 1.246 55.943 54.840 -0.240 0.000 0.757 45 L CB -0.406 41.289 42.059 -0.606 0.000 0.896 45 L HN 0.590 nan 8.230 nan 0.000 0.434 46 S N -1.854 113.854 115.700 0.014 0.000 2.474 46 S HA -0.135 4.335 4.470 0.000 0.000 0.235 46 S C 1.296 175.940 174.600 0.072 0.000 0.997 46 S CA 0.904 59.148 58.200 0.074 0.000 0.949 46 S CB -0.262 62.951 63.200 0.023 0.000 0.766 46 S HN 0.392 nan 8.310 nan 0.000 0.517 47 D N 1.024 121.458 120.400 0.056 0.000 2.340 47 D HA 0.296 4.936 4.640 0.000 0.000 0.220 47 D C 0.167 176.530 176.300 0.106 0.000 1.039 47 D CA 0.212 54.250 54.000 0.063 0.000 0.866 47 D CB 0.139 40.964 40.800 0.041 0.000 0.913 47 D HN 0.481 nan 8.370 nan 0.000 0.523 48 I N 0.966 121.633 120.570 0.162 0.000 2.359 48 I HA 0.216 4.386 4.170 0.000 0.000 0.294 48 I C 0.246 176.516 176.117 0.255 0.000 0.987 48 I CA -0.470 60.963 61.300 0.221 0.000 1.225 48 I CB 1.401 39.534 38.000 0.220 0.000 1.366 48 I HN -0.480 nan 8.210 nan 0.000 0.466 49 K N 4.702 125.244 120.400 0.237 0.000 2.318 49 K HA 0.762 5.082 4.320 0.000 0.000 0.249 49 K C -1.416 175.361 176.600 0.295 0.000 0.942 49 K CA -0.711 55.680 56.287 0.173 0.000 0.808 49 K CB 2.912 35.458 32.500 0.076 0.000 1.189 49 K HN 0.250 nan 8.250 nan 0.000 0.428 50 V N 2.460 122.483 119.914 0.182 0.000 2.656 50 V HA 0.509 4.629 4.120 0.000 0.000 0.307 50 V C -0.684 175.516 176.094 0.176 0.000 1.051 50 V CA -0.977 61.464 62.300 0.236 0.000 0.893 50 V CB 1.858 33.793 31.823 0.186 0.000 0.999 50 V HN 0.681 nan 8.190 nan 0.000 0.426 51 R N 2.553 123.210 120.500 0.261 0.000 2.534 51 R HA 0.535 4.875 4.340 0.000 0.000 0.301 51 R C -1.721 174.639 176.300 0.101 0.000 0.961 51 R CA -0.720 55.409 56.100 0.050 0.000 0.871 51 R CB 2.466 32.604 30.300 -0.271 0.000 1.170 51 R HN 0.761 nan 8.270 nan 0.000 0.446 52 Y N 2.309 122.603 120.300 -0.009 0.000 2.328 52 Y HA 0.341 4.891 4.550 0.000 0.000 0.337 52 Y C -1.326 174.764 175.900 0.317 0.000 0.966 52 Y CA -0.797 57.446 58.100 0.238 0.000 1.136 52 Y CB 0.933 39.578 38.460 0.308 0.000 1.170 52 Y HN 0.555 nan 8.280 nan 0.000 0.470 53 W N 8.578 129.930 121.300 0.088 0.000 2.478 53 W HA 0.580 5.240 4.660 0.000 0.000 0.318 53 W C -1.148 175.535 176.519 0.275 0.000 1.062 53 W CA -0.681 56.797 57.345 0.221 0.000 1.210 53 W CB 1.081 30.621 29.460 0.133 0.000 1.325 53 W HN 0.488 nan 8.180 nan 0.000 0.496 54 F N -0.576 119.546 119.950 0.288 0.000 2.817 54 F HA 0.740 5.267 4.527 0.000 0.000 0.317 54 F C -0.549 175.367 175.800 0.193 0.000 1.168 54 F CA -1.484 56.645 58.000 0.216 0.000 0.911 54 F CB 0.957 40.099 39.000 0.236 0.000 1.337 54 F HN 0.158 nan 8.300 nan 0.000 0.464 55 T N -1.433 113.245 114.554 0.206 0.000 2.824 55 T HA 0.448 4.798 4.350 0.000 0.000 0.280 55 T C 0.377 175.228 174.700 0.250 0.000 0.995 55 T CA 0.009 62.158 62.100 0.082 0.000 1.009 55 T CB 1.399 70.341 68.868 0.124 0.000 0.955 55 T HN 1.012 nan 8.240 nan 0.000 0.452 56 S N 0.884 116.672 115.700 0.148 0.000 2.548 56 S HA 0.103 4.573 4.470 0.000 0.000 0.215 56 S C 0.233 175.056 174.600 0.372 0.000 0.976 56 S CA -0.187 58.266 58.200 0.420 0.000 0.908 56 S CB -0.556 62.788 63.200 0.240 0.000 0.781 56 S HN 0.837 nan 8.310 nan 0.000 0.519 57 D N 1.426 121.963 120.400 0.227 0.000 2.699 57 D HA -0.151 4.489 4.640 0.000 0.000 0.239 57 D C 1.029 177.376 176.300 0.077 0.000 1.136 57 D CA 1.155 55.245 54.000 0.150 0.000 0.668 57 D CB -1.846 39.063 40.800 0.181 0.000 1.060 57 D HN 0.869 nan 8.370 nan 0.000 0.429 58 G N -0.602 108.237 108.800 0.065 0.000 2.179 58 G HA2 -0.348 3.612 3.960 0.000 0.000 0.260 58 G HA3 -0.348 3.612 3.960 0.000 0.000 0.260 58 G C 0.237 175.151 174.900 0.022 0.000 0.977 58 G CA 0.162 45.281 45.100 0.032 0.000 0.641 58 G HN 0.457 nan 8.290 nan 0.000 0.533 59 N N 0.969 119.694 118.700 0.040 0.000 2.475 59 N HA 0.221 4.961 4.740 0.000 0.000 0.267 59 N C 1.172 176.723 175.510 0.068 0.000 1.169 59 N CA 0.045 53.113 53.050 0.031 0.000 0.947 59 N CB 0.958 39.464 38.487 0.032 0.000 1.061 59 N HN 0.339 nan 8.380 nan 0.000 0.466 60 E N 1.116 121.341 120.200 0.041 0.000 2.075 60 E HA -0.081 4.269 4.350 0.000 0.000 0.190 60 E C 0.411 177.041 176.600 0.051 0.000 0.969 60 E CA 0.845 57.267 56.400 0.038 0.000 0.815 60 E CB 0.290 30.002 29.700 0.020 0.000 0.776 60 E HN 0.691 nan 8.360 nan 0.000 0.457 61 Q N 1.366 121.200 119.800 0.056 0.000 2.322 61 Q HA 0.308 4.648 4.340 0.000 0.000 0.265 61 Q C -0.859 175.211 176.000 0.116 0.000 0.985 61 Q CA -0.462 55.382 55.803 0.069 0.000 0.849 61 Q CB 1.264 30.029 28.738 0.045 0.000 1.274 61 Q HN -0.145 nan 8.270 nan 0.000 0.449 62 N N 3.916 122.710 118.700 0.157 0.000 2.442 62 N HA 0.320 5.060 4.740 0.000 0.000 0.274 62 N C -1.395 174.228 175.510 0.187 0.000 1.002 62 N CA -0.659 52.536 53.050 0.241 0.000 0.910 62 N CB 1.424 40.138 38.487 0.377 0.000 1.244 62 N HN 0.594 nan 8.380 nan 0.000 0.492 63 N N 1.671 120.468 118.700 0.163 0.000 2.408 63 N HA 0.246 4.986 4.740 0.000 0.000 0.280 63 N C -0.817 174.786 175.510 0.156 0.000 1.002 63 N CA -0.330 52.804 53.050 0.140 0.000 0.907 63 N CB 1.580 40.121 38.487 0.091 0.000 1.161 63 N HN 0.467 nan 8.380 nan 0.000 0.488 64 F N 2.517 122.489 119.950 0.037 0.000 2.427 64 F HA 0.392 4.919 4.527 0.000 0.000 0.352 64 F C -0.499 175.324 175.800 0.039 0.000 1.100 64 F CA -0.394 57.626 58.000 0.034 0.000 1.191 64 F CB 0.679 39.671 39.000 -0.013 0.000 1.128 64 F HN 0.115 nan 8.300 nan 0.000 0.533 65 V N 6.289 125.735 119.914 -0.780 0.000 2.638 65 V HA 0.244 4.364 4.120 0.000 0.000 0.306 65 V C -0.793 174.798 176.094 -0.839 0.000 1.052 65 V CA -1.122 60.830 62.300 -0.579 0.000 0.885 65 V CB 1.348 33.026 31.823 -0.243 0.000 0.999 65 V HN 1.004 nan 8.190 nan 0.000 0.424 66 C N 3.765 122.783 119.300 -0.470 0.000 2.285 66 C HA 0.435 4.895 4.460 0.000 0.000 0.335 66 C C 1.367 176.336 174.990 -0.035 0.000 1.267 66 C CA -0.235 58.688 59.018 -0.158 0.000 1.762 66 C CB -0.005 27.821 27.740 0.144 0.000 2.365 66 C HN 0.970 nan 8.230 nan 0.000 0.527 67 D N 1.899 122.305 120.400 0.009 0.000 2.213 67 D HA 0.090 4.730 4.640 0.000 0.000 0.205 67 D C -0.379 176.009 176.300 0.146 0.000 0.961 67 D CA 1.501 55.527 54.000 0.043 0.000 0.853 67 D CB 0.159 40.974 40.800 0.025 0.000 0.967 67 D HN 0.740 nan 8.370 nan 0.000 0.496 68 Y N -0.650 119.644 120.300 -0.009 0.000 2.521 68 Y HA 0.463 5.013 4.550 0.000 0.000 0.326 68 Y C -1.990 173.871 175.900 -0.065 0.000 1.176 68 Y CA -1.113 56.966 58.100 -0.035 0.000 1.079 68 Y CB 1.060 39.498 38.460 -0.037 0.000 1.341 68 Y HN -0.116 nan 8.280 nan 0.000 0.456 69 A N 2.805 125.026 122.820 -0.999 0.000 2.574 69 A HA 0.731 5.051 4.320 0.000 0.000 0.297 69 A C 0.013 176.747 177.584 -1.417 0.000 1.062 69 A CA -0.289 51.071 52.037 -1.128 0.000 0.686 69 A CB 1.013 19.465 19.000 -0.913 0.000 1.285 69 A HN 1.559 nan 8.150 nan 0.000 0.403 70 A N 0.746 122.887 122.820 -1.131 0.000 1.940 70 A HA 0.073 4.393 4.320 0.000 0.000 0.219 70 A C 1.268 178.605 177.584 -0.413 0.000 1.176 70 A CA 2.246 53.928 52.037 -0.592 0.000 0.631 70 A CB -0.860 17.998 19.000 -0.237 0.000 0.814 70 A HN 1.616 nan 8.150 nan 0.000 0.446 71 F N -2.034 117.823 119.950 -0.154 0.000 2.727 71 F HA 0.527 5.054 4.527 0.000 0.000 0.302 71 F C 0.801 176.557 175.800 -0.074 0.000 1.097 71 F CA -0.687 57.259 58.000 -0.091 0.000 1.330 71 F CB -0.738 38.215 39.000 -0.077 0.000 1.084 71 F HN 0.411 nan 8.300 nan 0.000 0.578 72 G N 0.579 109.289 108.800 -0.150 0.000 3.187 72 G HA2 0.030 3.990 3.960 0.000 0.000 0.682 72 G HA3 0.030 3.990 3.960 0.000 0.000 0.682 72 G C 0.326 175.224 174.900 -0.004 0.000 1.266 72 G CA -0.397 44.677 45.100 -0.044 0.000 0.902 72 G HN 0.458 nan 8.290 nan 0.000 0.589 73 T N -1.043 113.483 114.554 -0.047 0.000 2.929 73 T HA -0.104 4.246 4.350 0.000 0.000 0.271 73 T C 1.806 176.567 174.700 0.102 0.000 1.085 73 T CA 2.018 64.135 62.100 0.030 0.000 1.125 73 T CB -0.202 68.677 68.868 0.019 0.000 0.874 73 T HN 0.897 nan 8.240 nan 0.000 0.494 74 D N 1.498 121.952 120.400 0.090 0.000 2.403 74 D HA -0.114 4.526 4.640 0.000 0.000 0.227 74 D C 1.421 177.799 176.300 0.131 0.000 0.995 74 D CA 0.576 54.634 54.000 0.097 0.000 0.928 74 D CB -0.182 40.660 40.800 0.070 0.000 0.887 74 D HN 0.408 nan 8.370 nan 0.000 0.529 75 K N 0.092 120.618 120.400 0.210 0.000 2.374 75 K HA 0.182 4.502 4.320 0.000 0.000 0.202 75 K C -0.036 176.744 176.600 0.299 0.000 1.040 75 K CA -0.136 56.301 56.287 0.251 0.000 1.085 75 K CB 2.165 34.860 32.500 0.326 0.000 0.873 75 K HN 0.045 nan 8.250 nan 0.000 0.539 76 V N 2.710 122.782 119.914 0.264 0.000 2.357 76 V HA 0.240 4.360 4.120 0.000 0.000 0.284 76 V C -0.278 175.830 176.094 0.022 0.000 1.018 76 V CA -0.814 61.589 62.300 0.171 0.000 0.841 76 V CB 1.327 33.335 31.823 0.307 0.000 0.991 76 V HN 0.057 nan 8.190 nan 0.000 0.437 77 K N 2.961 123.240 120.400 -0.201 0.000 2.138 77 K HA 0.783 5.103 4.320 0.000 0.000 0.263 77 K C 0.180 176.421 176.600 -0.598 0.000 0.965 77 K CA -0.402 55.737 56.287 -0.248 0.000 0.868 77 K CB 2.100 34.467 32.500 -0.222 0.000 1.083 77 K HN 0.855 nan 8.250 nan 0.000 0.443 78 G N 1.751 110.102 108.800 -0.748 0.000 2.617 78 G HA2 0.647 4.607 3.960 0.000 0.000 0.306 78 G HA3 0.647 4.607 3.960 0.000 0.000 0.306 78 G C -1.678 172.892 174.900 -0.549 0.000 1.360 78 G CA -0.509 43.806 45.100 -1.308 0.000 0.983 78 G HN 0.559 nan 8.290 nan 0.000 0.496 79 I N 1.670 121.988 120.570 -0.421 0.000 2.647 79 I HA 0.656 4.826 4.170 0.000 0.000 0.295 79 I C -1.052 174.926 176.117 -0.231 0.000 1.078 79 I CA -0.904 60.254 61.300 -0.237 0.000 1.048 79 I CB 2.413 40.291 38.000 -0.205 0.000 1.239 79 I HN 0.291 nan 8.210 nan 0.000 0.421 80 V N 7.282 127.108 119.914 -0.147 0.000 2.384 80 V HA 0.530 4.650 4.120 0.000 0.000 0.287 80 V C -0.418 175.528 176.094 -0.246 0.000 1.020 80 V CA -0.648 61.569 62.300 -0.139 0.000 0.850 80 V CB 1.431 33.302 31.823 0.079 0.000 0.987 80 V HN 0.622 nan 8.190 nan 0.000 0.436 81 K N 3.555 123.652 120.400 -0.505 0.000 2.375 81 K HA 0.565 4.885 4.320 0.000 0.000 0.249 81 K C -0.857 175.527 176.600 -0.360 0.000 0.942 81 K CA -1.122 54.882 56.287 -0.471 0.000 0.806 81 K CB 2.485 34.600 32.500 -0.642 0.000 1.227 81 K HN 0.363 nan 8.250 nan 0.000 0.430 82 K N 1.997 122.300 120.400 -0.162 0.000 2.295 82 K HA 0.267 4.587 4.320 0.000 0.000 0.270 82 K C 0.169 176.786 176.600 0.029 0.000 1.011 82 K CA -0.018 56.228 56.287 -0.068 0.000 0.953 82 K CB 0.525 33.002 32.500 -0.038 0.000 0.956 82 K HN 0.528 nan 8.250 nan 0.000 0.477 83 I N 2.262 122.875 120.570 0.072 0.000 2.336 83 I HA 0.057 4.227 4.170 0.000 0.000 0.292 83 I C 1.717 177.871 176.117 0.063 0.000 0.991 83 I CA -0.128 61.247 61.300 0.125 0.000 1.227 83 I CB 1.417 39.513 38.000 0.159 0.000 1.366 83 I HN 0.673 nan 8.210 nan 0.000 0.466 84 E N 4.283 124.517 120.200 0.056 0.000 2.072 84 E HA -0.079 4.271 4.350 0.000 0.000 0.190 84 E C 0.232 176.845 176.600 0.022 0.000 0.982 84 E CA 0.890 57.309 56.400 0.031 0.000 0.803 84 E CB 0.347 30.062 29.700 0.025 0.000 0.755 84 E HN 0.534 nan 8.360 nan 0.000 0.453 85 N N 1.661 120.375 118.700 0.023 0.000 3.105 85 N HA 0.050 4.790 4.740 0.000 0.000 0.256 85 N C -0.956 174.555 175.510 0.002 0.000 1.174 85 N CA -0.022 53.033 53.050 0.007 0.000 1.030 85 N CB 1.201 39.687 38.487 -0.002 0.000 1.305 85 N HN 0.058 nan 8.380 nan 0.000 0.509 86 S N -0.433 115.270 115.700 0.006 0.000 2.632 86 S HA 0.632 5.102 4.470 0.000 0.000 0.267 86 S C 0.543 175.132 174.600 -0.018 0.000 1.276 86 S CA -0.616 57.586 58.200 0.004 0.000 0.998 86 S CB 1.425 64.632 63.200 0.013 0.000 0.953 86 S HN 0.160 nan 8.310 nan 0.000 0.547 87 V N -3.286 116.609 119.914 -0.032 0.000 3.141 87 V HA 0.727 4.847 4.120 0.000 0.000 0.312 87 V C -3.177 172.908 176.094 -0.014 0.000 1.157 87 V CA -3.065 59.209 62.300 -0.045 0.000 1.041 87 V CB 0.534 32.292 31.823 -0.108 0.000 1.071 87 V HN 0.713 nan 8.190 nan 0.000 0.441 88 P HA 0.356 nan 4.420 nan 0.000 0.265 88 P C 0.957 178.297 177.300 0.067 0.000 1.193 88 P CA 1.909 65.030 63.100 0.035 0.000 0.765 88 P CB 0.696 32.418 31.700 0.037 0.000 0.823 89 G N 1.906 110.763 108.800 0.095 0.000 2.253 89 G HA2 -0.096 3.864 3.960 0.000 0.000 0.251 89 G HA3 -0.096 3.864 3.960 0.000 0.000 0.251 89 G C 0.199 175.198 174.900 0.164 0.000 0.998 89 G CA 0.024 45.219 45.100 0.158 0.000 0.621 89 G HN 0.925 nan 8.290 nan 0.000 0.524 90 A N 0.404 123.272 122.820 0.080 0.000 2.611 90 A HA 0.651 4.971 4.320 0.000 0.000 0.282 90 A C 0.034 177.645 177.584 0.045 0.000 1.114 90 A CA 0.713 52.800 52.037 0.084 0.000 0.800 90 A CB 0.804 19.838 19.000 0.057 0.000 1.325 90 A HN 0.667 nan 8.150 nan 0.000 0.411 91 D N 0.466 120.866 120.400 -0.001 0.000 2.469 91 D HA 0.221 4.861 4.640 0.000 0.000 0.213 91 D C 0.194 176.458 176.300 -0.061 0.000 1.135 91 D CA 0.434 54.428 54.000 -0.010 0.000 0.834 91 D CB 0.530 41.322 40.800 -0.013 0.000 1.009 91 D HN 0.234 nan 8.370 nan 0.000 0.507 92 T N -0.088 114.355 114.554 -0.185 0.000 2.916 92 T HA 0.533 4.884 4.350 0.000 0.000 0.305 92 T C -1.310 173.219 174.700 -0.285 0.000 1.119 92 T CA -0.871 61.006 62.100 -0.372 0.000 1.008 92 T CB 1.697 70.086 68.868 -0.798 0.000 1.129 92 T HN 0.212 nan 8.240 nan 0.000 0.480 93 Y N -1.286 118.841 120.300 -0.288 0.000 2.553 93 Y HA 0.772 5.322 4.550 0.000 0.000 0.347 93 Y C -0.651 175.265 175.900 0.026 0.000 1.019 93 Y CA -1.461 56.526 58.100 -0.189 0.000 1.032 93 Y CB 0.884 38.964 38.460 -0.633 0.000 1.284 93 Y HN 0.800 nan 8.280 nan 0.000 0.466 94 C N 3.600 123.058 119.300 0.264 0.000 2.273 94 C HA 0.474 4.934 4.460 0.000 0.000 0.328 94 C C -0.243 174.732 174.990 -0.026 0.000 1.275 94 C CA -0.125 58.950 59.018 0.096 0.000 1.704 94 C CB -0.538 27.338 27.740 0.227 0.000 2.326 94 C HN 0.974 nan 8.230 nan 0.000 0.517 95 E N 5.279 125.377 120.200 -0.170 0.000 2.134 95 E HA 0.553 4.903 4.350 0.000 0.000 0.278 95 E C -1.024 175.360 176.600 -0.360 0.000 0.959 95 E CA -0.368 55.936 56.400 -0.160 0.000 0.783 95 E CB 0.769 30.419 29.700 -0.083 0.000 1.095 95 E HN 0.746 nan 8.360 nan 0.000 0.399 96 I N 3.821 124.170 120.570 -0.369 0.000 2.377 96 I HA 0.307 4.477 4.170 0.000 0.000 0.293 96 I C -0.079 175.715 176.117 -0.538 0.000 0.987 96 I CA -0.200 60.756 61.300 -0.573 0.000 1.185 96 I CB 1.687 39.374 38.000 -0.522 0.000 1.341 96 I HN 0.544 nan 8.210 nan 0.000 0.455 97 S N 4.756 120.021 115.700 -0.724 0.000 2.705 97 S HA 0.742 5.212 4.470 0.000 0.000 0.280 97 S C -1.122 172.912 174.600 -0.945 0.000 1.174 97 S CA -0.831 56.950 58.200 -0.699 0.000 0.823 97 S CB 1.704 64.724 63.200 -0.301 0.000 1.162 97 S HN 0.289 nan 8.310 nan 0.000 0.487 98 F N 0.843 120.764 119.950 -0.049 0.000 2.576 98 F HA 0.614 5.141 4.527 0.000 0.000 0.313 98 F C 0.780 176.544 175.800 -0.060 0.000 1.078 98 F CA -0.625 57.344 58.000 -0.051 0.000 0.921 98 F CB 2.344 41.283 39.000 -0.102 0.000 1.232 98 F HN 0.840 nan 8.300 nan 0.000 0.459 99 T N -2.301 112.321 114.554 0.112 0.000 2.849 99 T HA 0.197 4.547 4.350 0.000 0.000 0.284 99 T C 0.935 175.650 174.700 0.025 0.000 1.004 99 T CA -0.510 61.618 62.100 0.046 0.000 1.021 99 T CB 1.214 70.106 68.868 0.041 0.000 1.013 99 T HN 0.732 nan 8.240 nan 0.000 0.527 100 E N 0.721 120.925 120.200 0.006 0.000 2.187 100 E HA -0.197 4.153 4.350 0.000 0.000 0.199 100 E C 1.256 177.838 176.600 -0.030 0.000 1.004 100 E CA 1.772 58.166 56.400 -0.011 0.000 0.813 100 E CB -0.054 29.642 29.700 -0.008 0.000 0.736 100 E HN 0.842 nan 8.360 nan 0.000 0.468 101 D N -1.257 119.129 120.400 -0.024 0.000 2.342 101 D HA 0.091 4.731 4.640 0.000 0.000 0.221 101 D C 1.234 177.493 176.300 -0.068 0.000 1.101 101 D CA 0.516 54.496 54.000 -0.033 0.000 0.837 101 D CB 0.068 40.865 40.800 -0.006 0.000 0.938 101 D HN 0.147 nan 8.370 nan 0.000 0.508 102 A N 0.529 123.272 122.820 -0.130 0.000 2.019 102 A HA 0.392 4.712 4.320 0.000 0.000 0.219 102 A C 1.527 178.839 177.584 -0.454 0.000 1.164 102 A CA 1.207 53.028 52.037 -0.360 0.000 0.644 102 A CB -0.684 18.018 19.000 -0.497 0.000 0.805 102 A HN 0.693 nan 8.150 nan 0.000 0.449 103 G N -1.330 107.306 108.800 -0.274 0.000 2.447 103 G HA2 0.085 4.045 3.960 0.000 0.000 0.220 103 G HA3 0.085 4.045 3.960 0.000 0.000 0.220 103 G C -0.424 174.345 174.900 -0.218 0.000 1.261 103 G CA -0.365 44.610 45.100 -0.209 0.000 1.000 103 G HN 1.145 nan 8.290 nan 0.000 0.515 104 R N -1.304 119.097 120.500 -0.166 0.000 2.836 104 R HA 0.814 5.154 4.340 0.000 0.000 0.269 104 R C -1.048 175.182 176.300 -0.117 0.000 1.010 104 R CA -1.142 54.877 56.100 -0.134 0.000 0.930 104 R CB 1.607 31.858 30.300 -0.082 0.000 1.218 104 R HN 0.509 nan 8.270 nan 0.000 0.473 105 L N 1.691 122.856 121.223 -0.098 0.000 2.298 105 L HA 0.559 4.900 4.340 0.000 0.000 0.284 105 L C 0.153 176.996 176.870 -0.045 0.000 1.013 105 L CA -0.894 53.905 54.840 -0.070 0.000 0.824 105 L CB 1.792 43.806 42.059 -0.074 0.000 1.221 105 L HN 0.877 nan 8.230 nan 0.000 0.418 106 A N 5.842 128.642 122.820 -0.033 0.000 2.313 106 A HA 0.585 4.905 4.320 0.000 0.000 0.261 106 A C -2.362 175.211 177.584 -0.019 0.000 1.090 106 A CA -1.229 50.794 52.037 -0.023 0.000 0.807 106 A CB -0.256 18.733 19.000 -0.018 0.000 1.055 106 A HN 0.422 nan 8.150 nan 0.000 0.492 107 P HA 0.202 nan 4.420 nan 0.000 0.265 107 P C 0.990 178.285 177.300 -0.009 0.000 1.187 107 P CA 1.965 65.059 63.100 -0.009 0.000 0.766 107 P CB 0.468 32.165 31.700 -0.005 0.000 0.820 108 G N 1.618 110.413 108.800 -0.009 0.000 2.189 108 G HA2 -0.197 3.763 3.960 0.000 0.000 0.267 108 G HA3 -0.197 3.763 3.960 0.000 0.000 0.267 108 G C 0.622 175.513 174.900 -0.015 0.000 0.975 108 G CA 0.057 45.151 45.100 -0.010 0.000 0.644 108 G HN 0.903 nan 8.290 nan 0.000 0.537 109 G N -0.382 108.408 108.800 -0.017 0.000 2.425 109 G HA2 0.753 4.713 3.960 0.000 0.000 0.302 109 G HA3 0.753 4.713 3.960 0.000 0.000 0.302 109 G C 0.048 174.934 174.900 -0.024 0.000 1.159 109 G CA 0.793 45.881 45.100 -0.020 0.000 0.865 109 G HN 1.601 nan 8.290 nan 0.000 0.515 110 S N -1.015 114.672 115.700 -0.022 0.000 2.564 110 S HA 0.525 4.995 4.470 0.000 0.000 0.274 110 S C 0.883 175.481 174.600 -0.003 0.000 1.124 110 S CA 0.106 58.292 58.200 -0.024 0.000 0.869 110 S CB 1.603 64.777 63.200 -0.043 0.000 1.105 110 S HN 0.959 nan 8.310 nan 0.000 0.472 111 T N -0.922 113.642 114.554 0.017 0.000 2.951 111 T HA 0.451 4.801 4.350 0.000 0.000 0.268 111 T C 1.366 176.085 174.700 0.032 0.000 1.073 111 T CA 0.750 62.898 62.100 0.079 0.000 1.134 111 T CB -1.254 67.694 68.868 0.133 0.000 0.884 111 T HN 2.260 nan 8.240 nan 0.000 0.479 112 G N 1.606 110.398 108.800 -0.012 0.000 2.782 112 G HA2 -0.103 3.857 3.960 0.000 0.000 0.228 112 G HA3 -0.103 3.857 3.960 0.000 0.000 0.228 112 G C -0.067 174.835 174.900 0.003 0.000 1.372 112 G CA -0.341 44.733 45.100 -0.044 0.000 0.862 112 G HN 1.248 nan 8.290 nan 0.000 0.547 113 T N -1.470 113.100 114.554 0.027 0.000 2.871 113 T HA 0.438 4.788 4.350 0.000 0.000 0.296 113 T C 0.628 175.468 174.700 0.234 0.000 0.998 113 T CA 0.412 62.605 62.100 0.155 0.000 1.162 113 T CB 0.406 69.388 68.868 0.190 0.000 0.947 113 T HN 0.962 nan 8.240 nan 0.000 0.536 114 I N 6.392 127.123 120.570 0.268 0.000 2.555 114 I HA 0.294 4.464 4.170 0.000 0.000 0.275 114 I C -2.238 174.083 176.117 0.338 0.000 1.082 114 I CA -2.531 58.939 61.300 0.284 0.000 1.167 114 I CB 1.700 39.893 38.000 0.321 0.000 1.312 114 I HN 0.496 nan 8.210 nan 0.000 0.493 115 P HA 0.376 nan 4.420 nan 0.000 0.284 115 P C -1.077 176.310 177.300 0.146 0.000 1.253 115 P CA -0.147 63.031 63.100 0.130 0.000 0.800 115 P CB 1.151 32.874 31.700 0.040 0.000 0.961 116 F N -0.063 119.852 119.950 -0.059 0.000 2.643 116 F HA 0.763 5.290 4.527 0.000 0.000 0.314 116 F C -0.777 174.867 175.800 -0.260 0.000 1.096 116 F CA -1.410 56.461 58.000 -0.215 0.000 0.953 116 F CB 1.713 40.607 39.000 -0.178 0.000 1.345 116 F HN 0.091 nan 8.300 nan 0.000 0.468 117 R N 1.470 121.829 120.500 -0.234 0.000 2.744 117 R HA 0.740 5.080 4.340 0.000 0.000 0.279 117 R C -1.703 174.519 176.300 -0.131 0.000 0.977 117 R CA -0.989 54.973 56.100 -0.231 0.000 0.906 117 R CB 2.799 32.986 30.300 -0.188 0.000 1.197 117 R HN 0.735 nan 8.270 nan 0.000 0.463 118 I N 2.074 122.582 120.570 -0.103 0.000 2.418 118 I HA 0.257 4.427 4.170 0.000 0.000 0.287 118 I C -0.293 175.857 176.117 0.055 0.000 1.008 118 I CA -0.462 60.823 61.300 -0.025 0.000 1.104 118 I CB 1.875 39.778 38.000 -0.163 0.000 1.264 118 I HN 0.375 nan 8.210 nan 0.000 0.438 119 E N 5.018 125.294 120.200 0.127 0.000 2.171 119 E HA 0.647 4.997 4.350 0.000 0.000 0.271 119 E C -0.229 176.498 176.600 0.211 0.000 0.916 119 E CA -0.675 55.822 56.400 0.162 0.000 0.774 119 E CB 2.665 32.404 29.700 0.065 0.000 1.128 119 E HN 0.734 nan 8.360 nan 0.000 0.403 120 G N 0.339 109.234 108.800 0.157 0.000 2.788 120 G HA2 0.493 4.453 3.960 0.000 0.000 0.293 120 G HA3 0.493 4.453 3.960 0.000 0.000 0.293 120 G C 0.215 175.061 174.900 -0.090 0.000 1.305 120 G CA -0.187 44.902 45.100 -0.019 0.000 1.005 120 G HN 0.475 nan 8.290 nan 0.000 0.496 121 A N -1.006 121.756 122.820 -0.098 0.000 1.943 121 A HA 0.664 4.984 4.320 0.000 0.000 0.213 121 A C 1.498 179.010 177.584 -0.119 0.000 1.181 121 A CA 1.677 53.667 52.037 -0.078 0.000 0.653 121 A CB -0.473 18.500 19.000 -0.045 0.000 0.833 121 A HN 1.465 nan 8.150 nan 0.000 0.451 122 A N -0.323 122.385 122.820 -0.186 0.000 2.281 122 A HA 0.547 4.867 4.320 0.000 0.000 0.329 122 A C -0.041 177.365 177.584 -0.297 0.000 1.122 122 A CA -0.500 51.425 52.037 -0.187 0.000 0.850 122 A CB 0.251 19.168 19.000 -0.138 0.000 1.207 122 A HN 0.377 nan 8.150 nan 0.000 0.495 123 E N 0.221 120.312 120.200 -0.182 0.000 2.480 123 E HA 0.069 4.419 4.350 0.000 0.000 0.258 123 E C -1.223 175.277 176.600 -0.165 0.000 0.984 123 E CA 0.532 56.848 56.400 -0.140 0.000 0.930 123 E CB 0.094 29.764 29.700 -0.050 0.000 0.936 123 E HN 0.503 nan 8.360 nan 0.000 0.466 124 Y N 2.804 123.118 120.300 0.024 0.000 2.309 124 Y HA 0.080 4.630 4.550 0.000 0.000 0.327 124 Y C 0.550 176.454 175.900 0.006 0.000 1.172 124 Y CA -0.547 57.575 58.100 0.037 0.000 1.280 124 Y CB 0.906 39.385 38.460 0.032 0.000 1.234 124 Y HN 0.461 nan 8.280 nan 0.000 0.512 125 D N 2.978 123.501 120.400 0.204 0.000 2.443 125 D HA 0.110 4.750 4.640 0.000 0.000 0.221 125 D C 0.066 176.392 176.300 0.042 0.000 1.097 125 D CA -0.102 53.952 54.000 0.090 0.000 0.865 125 D CB 0.970 41.817 40.800 0.078 0.000 1.034 125 D HN 0.656 nan 8.370 nan 0.000 0.511 126 Q N 1.172 120.905 119.800 -0.112 0.000 2.435 126 Q HA -0.057 4.283 4.340 0.000 0.000 0.207 126 Q C 1.806 177.593 176.000 -0.355 0.000 0.956 126 Q CA 0.851 56.455 55.803 -0.331 0.000 0.917 126 Q CB 0.256 28.533 28.738 -0.769 0.000 0.997 126 Q HN 0.605 nan 8.270 nan 0.000 0.497 127 T N -0.160 114.296 114.554 -0.164 0.000 2.833 127 T HA -0.156 4.194 4.350 0.000 0.000 0.269 127 T C 1.424 176.194 174.700 0.116 0.000 1.054 127 T CA 1.504 63.616 62.100 0.020 0.000 1.135 127 T CB -0.139 68.768 68.868 0.065 0.000 0.869 127 T HN 0.361 nan 8.240 nan 0.000 0.466 128 D N 0.481 120.935 120.400 0.089 0.000 2.354 128 D HA 0.013 4.653 4.640 0.000 0.000 0.209 128 D C -0.270 176.124 176.300 0.157 0.000 1.015 128 D CA -0.240 53.831 54.000 0.118 0.000 0.867 128 D CB -0.605 40.255 40.800 0.099 0.000 0.933 128 D HN 0.251 nan 8.370 nan 0.000 0.520 129 D N 1.027 121.536 120.400 0.181 0.000 2.533 129 D HA -0.120 4.520 4.640 0.000 0.000 0.236 129 D C 0.911 177.352 176.300 0.235 0.000 1.137 129 D CA -0.091 54.060 54.000 0.253 0.000 0.867 129 D CB 0.482 41.460 40.800 0.297 0.000 1.170 129 D HN 0.057 nan 8.370 nan 0.000 0.474 130 Y N 2.393 122.753 120.300 0.100 0.000 2.069 130 Y HA -0.342 4.208 4.550 0.000 0.000 0.278 130 Y C 2.084 177.966 175.900 -0.029 0.000 1.175 130 Y CA 2.127 60.242 58.100 0.025 0.000 1.134 130 Y CB 0.029 38.497 38.460 0.013 0.000 0.965 130 Y HN 0.311 nan 8.280 nan 0.000 0.498 131 S N -1.416 114.244 115.700 -0.067 0.000 2.558 131 S HA -0.022 4.448 4.470 0.000 0.000 0.217 131 S C -0.307 174.165 174.600 -0.214 0.000 0.975 131 S CA -0.287 57.714 58.200 -0.332 0.000 0.912 131 S CB -0.492 62.266 63.200 -0.737 0.000 0.776 131 S HN 0.391 nan 8.310 nan 0.000 0.526 132 Y N 3.627 123.874 120.300 -0.087 0.000 2.402 132 Y HA 0.373 4.923 4.550 0.000 0.000 0.333 132 Y C 0.022 175.950 175.900 0.046 0.000 1.076 132 Y CA -0.597 57.569 58.100 0.109 0.000 1.299 132 Y CB 0.224 38.778 38.460 0.157 0.000 1.197 132 Y HN -0.041 nan 8.280 nan 0.000 0.517 133 N N 3.447 121.947 118.700 -0.334 0.000 2.609 133 N HA 0.052 4.792 4.740 0.000 0.000 0.268 133 N C 0.158 175.468 175.510 -0.333 0.000 1.106 133 N CA 0.270 53.162 53.050 -0.264 0.000 0.823 133 N CB 1.105 39.554 38.487 -0.064 0.000 1.263 133 N HN 0.720 nan 8.380 nan 0.000 0.533 134 S N 1.671 117.051 115.700 -0.533 0.000 2.447 134 S HA -0.042 4.428 4.470 0.000 0.000 0.233 134 S C 1.008 175.516 174.600 -0.152 0.000 1.006 134 S CA 0.714 58.694 58.200 -0.366 0.000 0.957 134 S CB 0.064 63.168 63.200 -0.160 0.000 0.773 134 S HN 0.374 nan 8.310 nan 0.000 0.507 135 E N 1.266 121.403 120.200 -0.104 0.000 2.418 135 E HA 0.108 4.459 4.350 0.000 0.000 0.197 135 E C 0.627 177.196 176.600 -0.051 0.000 1.026 135 E CA 0.575 56.942 56.400 -0.055 0.000 0.862 135 E CB -0.377 29.304 29.700 -0.032 0.000 0.799 135 E HN 0.720 nan 8.360 nan 0.000 0.518 136 M N 0.090 119.653 119.600 -0.061 0.000 3.252 136 M HA 0.177 4.658 4.480 0.000 0.000 0.252 136 M C 0.847 177.015 176.300 -0.221 0.000 1.162 136 M CA -0.110 55.136 55.300 -0.090 0.000 1.063 136 M CB 0.615 33.224 32.600 0.014 0.000 1.238 136 M HN -0.200 nan 8.290 nan 0.000 0.564 137 S N -0.015 115.580 115.700 -0.174 0.000 2.470 137 S HA 0.025 4.495 4.470 0.000 0.000 0.222 137 S C 1.251 175.741 174.600 -0.183 0.000 1.024 137 S CA 0.456 58.539 58.200 -0.195 0.000 0.931 137 S CB 0.271 63.397 63.200 -0.124 0.000 0.791 137 S HN 0.544 nan 8.310 nan 0.000 0.513 138 D N 0.516 120.836 120.400 -0.134 0.000 2.277 138 D HA 0.141 4.781 4.640 0.000 0.000 0.209 138 D C 0.254 176.501 176.300 -0.089 0.000 0.970 138 D CA 0.740 54.682 54.000 -0.096 0.000 0.874 138 D CB 0.413 41.181 40.800 -0.054 0.000 0.982 138 D HN 0.244 nan 8.370 nan 0.000 0.504 139 D N -1.312 119.030 120.400 -0.097 0.000 2.610 139 D HA 0.181 4.821 4.640 0.000 0.000 0.271 139 D C -1.106 175.138 176.300 -0.092 0.000 1.174 139 D CA -0.603 53.380 54.000 -0.028 0.000 0.949 139 D CB 1.671 42.502 40.800 0.053 0.000 1.430 139 D HN -0.276 nan 8.370 nan 0.000 0.467 140 F N 0.439 120.371 119.950 -0.030 0.000 2.443 140 F HA 0.484 5.011 4.527 0.000 0.000 0.353 140 F C 1.309 177.129 175.800 0.033 0.000 1.101 140 F CA 0.578 58.572 58.000 -0.010 0.000 1.226 140 F CB 1.383 40.387 39.000 0.007 0.000 1.140 140 F HN 0.219 nan 8.300 nan 0.000 0.557 141 G N 1.267 110.195 108.800 0.212 0.000 2.818 141 G HA2 0.335 4.295 3.960 0.000 0.000 0.286 141 G HA3 0.335 4.295 3.960 0.000 0.000 0.286 141 G C -1.769 173.280 174.900 0.247 0.000 1.364 141 G CA -0.681 44.537 45.100 0.197 0.000 0.938 141 G HN 0.417 nan 8.290 nan 0.000 0.490 142 D N 0.125 120.644 120.400 0.199 0.000 2.522 142 D HA 0.158 4.798 4.640 0.000 0.000 0.218 142 D C -0.141 176.287 176.300 0.214 0.000 1.149 142 D CA -0.384 53.753 54.000 0.229 0.000 0.981 142 D CB 0.104 41.012 40.800 0.181 0.000 1.041 142 D HN 0.218 nan 8.370 nan 0.000 0.518 143 N N 1.835 120.683 118.700 0.245 0.000 2.521 143 N HA 0.022 4.762 4.740 0.000 0.000 0.236 143 N C 0.498 176.092 175.510 0.141 0.000 1.067 143 N CA -0.202 52.907 53.050 0.098 0.000 0.939 143 N CB 0.688 39.118 38.487 -0.095 0.000 1.201 143 N HN 0.222 nan 8.380 nan 0.000 0.511 144 T N -0.065 114.494 114.554 0.009 0.000 3.194 144 T HA 0.104 4.454 4.350 0.000 0.000 0.251 144 T C 0.906 175.519 174.700 -0.146 0.000 1.132 144 T CA 0.462 62.461 62.100 -0.168 0.000 1.028 144 T CB -0.084 68.620 68.868 -0.275 0.000 0.976 144 T HN 0.359 nan 8.240 nan 0.000 0.535 145 K N 0.462 120.773 120.400 -0.148 0.000 2.404 145 K HA 0.350 4.671 4.320 0.000 0.000 0.194 145 K C 0.121 176.764 176.600 0.073 0.000 1.023 145 K CA 0.004 56.154 56.287 -0.229 0.000 1.094 145 K CB 0.298 32.400 32.500 -0.662 0.000 0.841 145 K HN 0.457 nan 8.250 nan 0.000 0.523 146 I N 1.806 122.479 120.570 0.172 0.000 2.392 146 I HA 0.080 4.250 4.170 0.000 0.000 0.295 146 I C 0.332 176.705 176.117 0.426 0.000 0.985 146 I CA -0.534 60.986 61.300 0.367 0.000 1.221 146 I CB 1.845 40.042 38.000 0.327 0.000 1.366 146 I HN 0.014 nan 8.210 nan 0.000 0.467 147 T N 2.638 117.491 114.554 0.498 0.000 2.940 147 T HA 0.899 5.249 4.350 0.000 0.000 0.288 147 T C -0.557 174.259 174.700 0.193 0.000 1.033 147 T CA -0.860 61.425 62.100 0.308 0.000 1.033 147 T CB 2.210 71.249 68.868 0.285 0.000 1.079 147 T HN 0.699 nan 8.240 nan 0.000 0.496 148 A N 1.062 123.837 122.820 -0.076 0.000 2.572 148 A HA 0.773 5.093 4.320 0.000 0.000 0.295 148 A C -2.013 175.381 177.584 -0.316 0.000 1.072 148 A CA -1.020 51.006 52.037 -0.018 0.000 0.691 148 A CB 1.205 20.287 19.000 0.137 0.000 1.291 148 A HN 0.810 nan 8.150 nan 0.000 0.404 149 Y N -0.050 120.335 120.300 0.142 0.000 2.492 149 Y HA 0.668 5.218 4.550 0.000 0.000 0.346 149 Y C -0.266 175.687 175.900 0.088 0.000 0.997 149 Y CA -0.687 57.476 58.100 0.105 0.000 1.025 149 Y CB 2.061 40.570 38.460 0.082 0.000 1.263 149 Y HN 0.541 nan 8.280 nan 0.000 0.454 150 I N 3.016 123.712 120.570 0.210 0.000 2.406 150 I HA 0.304 4.474 4.170 0.000 0.000 0.290 150 I C -0.390 175.803 176.117 0.127 0.000 0.999 150 I CA -1.137 60.247 61.300 0.140 0.000 1.124 150 I CB 1.507 39.562 38.000 0.090 0.000 1.289 150 I HN 0.606 nan 8.210 nan 0.000 0.441 151 K N 5.249 125.708 120.400 0.099 0.000 3.177 151 K HA -0.244 4.076 4.320 0.000 0.000 0.266 151 K C -0.526 176.118 176.600 0.073 0.000 0.937 151 K CA 0.811 57.139 56.287 0.067 0.000 0.702 151 K CB -1.222 31.308 32.500 0.050 0.000 1.365 151 K HN 0.859 nan 8.250 nan 0.000 0.466 152 D N -2.049 118.408 120.400 0.095 0.000 3.028 152 D HA -0.135 4.505 4.640 0.000 0.000 0.207 152 D C -0.377 176.025 176.300 0.171 0.000 1.100 152 D CA 1.307 55.342 54.000 0.059 0.000 0.995 152 D CB -0.322 40.468 40.800 -0.016 0.000 1.108 152 D HN 0.264 nan 8.370 nan 0.000 0.421 153 K N 0.809 121.342 120.400 0.222 0.000 2.213 153 K HA 0.435 4.755 4.320 0.000 0.000 0.270 153 K C 0.136 176.897 176.600 0.267 0.000 1.002 153 K CA -1.059 55.354 56.287 0.211 0.000 0.868 153 K CB 1.407 33.977 32.500 0.117 0.000 1.093 153 K HN 0.063 nan 8.250 nan 0.000 0.454 154 L N 3.396 124.762 121.223 0.239 0.000 2.513 154 L HA -0.010 4.330 4.340 0.000 0.000 0.272 154 L C 0.777 177.613 176.870 -0.057 0.000 1.187 154 L CA 1.200 56.009 54.840 -0.051 0.000 0.895 154 L CB 0.353 42.393 42.059 -0.032 0.000 1.147 154 L HN 0.475 nan 8.230 nan 0.000 0.483 155 K N 4.559 124.896 120.400 -0.105 0.000 2.491 155 K HA 0.154 4.474 4.320 0.000 0.000 0.211 155 K C -1.096 175.542 176.600 0.064 0.000 1.210 155 K CA 0.072 56.362 56.287 0.005 0.000 1.003 155 K CB 0.878 33.407 32.500 0.048 0.000 1.009 155 K HN 0.609 nan 8.250 nan 0.000 0.577 156 Y N 0.122 120.343 120.300 -0.132 0.000 2.442 156 Y HA 0.396 4.946 4.550 0.000 0.000 0.330 156 Y C -0.167 175.680 175.900 -0.087 0.000 1.100 156 Y CA 0.226 58.282 58.100 -0.074 0.000 1.034 156 Y CB 1.541 39.984 38.460 -0.028 0.000 1.285 156 Y HN 0.329 nan 8.280 nan 0.000 0.440 157 G N 1.796 110.154 108.800 -0.736 0.000 2.685 157 G HA2 0.049 4.009 3.960 0.000 0.000 0.387 157 G HA3 0.049 4.009 3.960 0.000 0.000 0.387 157 G C -2.216 172.535 174.900 -0.248 0.000 1.324 157 G CA -0.594 44.190 45.100 -0.527 0.000 0.878 157 G HN 1.142 nan 8.290 nan 0.000 0.527 158 V N 1.093 120.917 119.914 -0.150 0.000 2.444 158 V HA 0.452 4.572 4.120 0.000 0.000 0.294 158 V C 0.445 176.453 176.094 -0.142 0.000 1.022 158 V CA -0.733 61.497 62.300 -0.116 0.000 0.850 158 V CB 1.479 33.248 31.823 -0.090 0.000 0.992 158 V HN 0.796 nan 8.190 nan 0.000 0.426 159 E N 2.591 122.641 120.200 -0.250 0.000 2.398 159 E HA 0.316 4.666 4.350 0.000 0.000 0.263 159 E C 0.969 176.953 176.600 -1.027 0.000 1.046 159 E CA 0.245 56.262 56.400 -0.638 0.000 0.908 159 E CB 1.309 30.809 29.700 -0.333 0.000 0.963 159 E HN 0.769 nan 8.360 nan 0.000 0.431 160 A N 2.237 123.854 122.820 -2.005 0.000 1.970 160 A HA 0.213 4.533 4.320 0.000 0.000 0.216 160 A C 0.792 177.836 177.584 -0.900 0.000 1.170 160 A CA 1.295 52.298 52.037 -1.723 0.000 0.645 160 A CB 0.194 18.027 19.000 -1.945 0.000 0.816 160 A HN 0.577 nan 8.150 nan 0.000 0.447 161 A N -1.677 120.665 122.820 -0.796 0.000 2.574 161 A HA 0.668 4.988 4.320 0.000 0.000 0.297 161 A C -0.179 177.297 177.584 -0.179 0.000 1.062 161 A CA -0.064 51.774 52.037 -0.331 0.000 0.686 161 A CB 0.433 19.341 19.000 -0.153 0.000 1.285 161 A HN 1.376 nan 8.150 nan 0.000 0.403 162 A N 1.334 124.095 122.820 -0.098 0.000 2.488 162 A HA 0.601 4.921 4.320 0.000 0.000 0.249 162 A C 0.355 177.941 177.584 0.004 0.000 1.083 162 A CA 0.531 52.549 52.037 -0.032 0.000 0.768 162 A CB -0.597 18.384 19.000 -0.033 0.000 1.017 162 A HN 2.184 nan 8.150 nan 0.000 0.496 163 L N 0.000 121.234 121.223 0.018 0.000 2.949 163 L HA 0.000 4.340 4.340 0.000 0.000 0.249 163 L CA 0.000 54.842 54.840 0.004 0.000 0.813 163 L CB 0.000 42.062 42.059 0.006 0.000 0.961 163 L HN 0.000 nan 8.230 nan 0.000 0.502