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 3bbb_1_E DATA FIRST_RESID 5 DATA SEQUENCE ERTFIAIKPD GVQRGLVGEI IKRFEQKGFR LVAMKFLRAS EEHLKQHYID DATA SEQUENCE LKDRPFFPGL VKYMNSGPVV AMVWEGLNVV KTGRVMLGET NPADSKPGTI DATA SEQUENCE RGDFCIQVGR NIIHGSDSVK SAEKEISLWF KPEELVDYKS CAHDWVYE 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.616 176.600 0.027 0.000 1.382 5 E CA 0.000 56.416 56.400 0.026 0.000 0.976 5 E CB 0.000 29.720 29.700 0.034 0.000 0.812 6 R N 0.791 121.306 120.500 0.024 0.000 2.750 6 R HA 0.642 4.982 4.340 0.001 0.000 0.281 6 R C -1.028 175.297 176.300 0.041 0.000 0.972 6 R CA -0.828 55.289 56.100 0.028 0.000 0.912 6 R CB 2.381 32.695 30.300 0.023 0.000 1.187 6 R HN 0.410 nan 8.270 nan 0.000 0.464 7 T N 0.954 115.536 114.554 0.048 0.000 2.906 7 T HA 0.487 4.838 4.350 0.001 0.000 0.295 7 T C -1.671 173.111 174.700 0.136 0.000 1.075 7 T CA -0.568 61.577 62.100 0.074 0.000 1.005 7 T CB 0.906 69.778 68.868 0.006 0.000 1.136 7 T HN 0.352 nan 8.240 nan 0.000 0.498 8 F N 5.113 125.076 119.950 0.021 0.000 2.405 8 F HA 0.672 5.199 4.527 0.001 0.000 0.355 8 F C -0.957 174.826 175.800 -0.029 0.000 1.121 8 F CA -1.217 56.802 58.000 0.032 0.000 1.112 8 F CB 0.446 39.496 39.000 0.084 0.000 1.126 8 F HN 0.281 nan 8.300 nan 0.000 0.481 9 I N 5.868 126.028 120.570 -0.683 0.000 2.465 9 I HA 0.543 4.714 4.170 0.001 0.000 0.291 9 I C -0.459 175.137 176.117 -0.868 0.000 1.014 9 I CA -0.864 60.066 61.300 -0.616 0.000 1.093 9 I CB 1.096 38.829 38.000 -0.445 0.000 1.267 9 I HN 0.720 nan 8.210 nan 0.000 0.431 10 A N 7.420 129.871 122.820 -0.615 0.000 2.343 10 A HA 0.773 5.093 4.320 0.001 0.000 0.316 10 A C -0.513 176.976 177.584 -0.157 0.000 1.104 10 A CA -0.543 51.214 52.037 -0.467 0.000 0.768 10 A CB 0.976 19.683 19.000 -0.488 0.000 1.213 10 A HN 0.625 nan 8.150 nan 0.000 0.456 11 I N 3.020 123.537 120.570 -0.087 0.000 2.352 11 I HA 0.137 4.308 4.170 0.001 0.000 0.290 11 I C 0.542 176.679 176.117 0.033 0.000 1.036 11 I CA -0.110 61.196 61.300 0.009 0.000 1.336 11 I CB 0.917 38.941 38.000 0.040 0.000 1.407 11 I HN 0.651 nan 8.210 nan 0.000 0.497 12 K N 7.287 127.730 120.400 0.072 0.000 2.120 12 K HA 0.199 4.520 4.320 0.001 0.000 0.245 12 K C -1.601 175.045 176.600 0.076 0.000 1.024 12 K CA -1.295 55.049 56.287 0.095 0.000 0.906 12 K CB 0.274 32.884 32.500 0.183 0.000 1.051 12 K HN 0.217 nan 8.250 nan 0.000 0.491 13 P HA -0.209 nan 4.420 nan 0.000 0.218 13 P C 0.477 177.819 177.300 0.070 0.000 1.148 13 P CA 1.374 64.455 63.100 -0.032 0.000 0.822 13 P CB 0.074 31.617 31.700 -0.262 0.000 0.784 14 D N -1.091 119.415 120.400 0.176 0.000 2.178 14 D HA -0.083 4.557 4.640 0.001 0.000 0.202 14 D C 2.162 178.527 176.300 0.109 0.000 0.974 14 D CA 1.522 55.630 54.000 0.181 0.000 0.841 14 D CB -1.474 39.466 40.800 0.233 0.000 0.953 14 D HN 0.144 nan 8.370 nan 0.000 0.478 15 G N 0.976 109.836 108.800 0.099 0.000 2.408 15 G HA2 -0.147 3.814 3.960 0.001 0.000 0.217 15 G HA3 -0.147 3.814 3.960 0.001 0.000 0.217 15 G C 1.891 176.817 174.900 0.043 0.000 1.150 15 G CA 0.930 46.064 45.100 0.056 0.000 0.776 15 G HN 0.283 nan 8.290 nan 0.000 0.542 16 V N 0.357 120.317 119.914 0.077 0.000 2.270 16 V HA -0.178 3.943 4.120 0.001 0.000 0.245 16 V C 2.960 179.098 176.094 0.074 0.000 1.043 16 V CA 1.760 64.122 62.300 0.102 0.000 1.014 16 V CB -0.421 31.515 31.823 0.187 0.000 0.645 16 V HN 0.268 nan 8.190 nan 0.000 0.447 17 Q N 0.095 119.938 119.800 0.072 0.000 2.135 17 Q HA -0.149 4.192 4.340 0.001 0.000 0.204 17 Q C 2.242 178.266 176.000 0.039 0.000 0.981 17 Q CA 1.453 57.292 55.803 0.060 0.000 0.856 17 Q CB -0.268 28.511 28.738 0.068 0.000 0.902 17 Q HN 0.592 nan 8.270 nan 0.000 0.425 18 R N -0.777 119.741 120.500 0.030 0.000 2.320 18 R HA 0.126 4.466 4.340 0.001 0.000 0.211 18 R C 0.746 177.027 176.300 -0.032 0.000 0.931 18 R CA 0.499 56.602 56.100 0.005 0.000 1.071 18 R CB 0.277 30.583 30.300 0.010 0.000 1.025 18 R HN 0.302 nan 8.270 nan 0.000 0.495 19 G N 1.161 109.944 108.800 -0.028 0.000 2.212 19 G HA2 -0.238 3.722 3.960 0.001 0.000 0.255 19 G HA3 -0.238 3.722 3.960 0.001 0.000 0.255 19 G C 0.289 175.130 174.900 -0.099 0.000 1.062 19 G CA -0.230 44.841 45.100 -0.048 0.000 0.815 19 G HN 0.324 nan 8.290 nan 0.000 0.497 20 L N -0.333 120.820 121.223 -0.116 0.000 2.728 20 L HA 0.194 4.534 4.340 0.001 0.000 0.238 20 L C 2.433 179.236 176.870 -0.112 0.000 1.143 20 L CA -0.175 54.541 54.840 -0.207 0.000 0.937 20 L CB 0.436 42.316 42.059 -0.300 0.000 1.225 20 L HN 0.195 nan 8.230 nan 0.000 0.507 21 V N 0.586 120.470 119.914 -0.050 0.000 2.261 21 V HA -0.212 3.909 4.120 0.001 0.000 0.246 21 V C 2.603 178.701 176.094 0.006 0.000 1.047 21 V CA 2.381 64.677 62.300 -0.007 0.000 1.015 21 V CB -1.034 30.783 31.823 -0.011 0.000 0.642 21 V HN 0.581 nan 8.190 nan 0.000 0.446 22 G N -0.560 108.234 108.800 -0.011 0.000 2.440 22 G HA2 -0.329 3.632 3.960 0.001 0.000 0.218 22 G HA3 -0.329 3.632 3.960 0.001 0.000 0.218 22 G C 1.495 176.412 174.900 0.029 0.000 1.154 22 G CA 1.127 46.236 45.100 0.014 0.000 0.767 22 G HN 0.554 nan 8.290 nan 0.000 0.552 23 E N 0.427 120.617 120.200 -0.016 0.000 2.058 23 E HA -0.124 4.227 4.350 0.001 0.000 0.194 23 E C 2.415 179.055 176.600 0.067 0.000 0.997 23 E CA 1.101 57.504 56.400 0.004 0.000 0.801 23 E CB -0.320 29.306 29.700 -0.124 0.000 0.746 23 E HN 0.533 nan 8.360 nan 0.000 0.450 24 I N 0.080 120.687 120.570 0.061 0.000 2.202 24 I HA -0.243 3.928 4.170 0.001 0.000 0.242 24 I C 2.279 178.525 176.117 0.215 0.000 1.091 24 I CA 0.962 62.350 61.300 0.146 0.000 1.368 24 I CB -0.235 37.838 38.000 0.121 0.000 1.058 24 I HN 0.185 nan 8.210 nan 0.000 0.410 25 I N 0.729 121.415 120.570 0.193 0.000 2.208 25 I HA -0.340 3.831 4.170 0.001 0.000 0.245 25 I C 2.648 178.909 176.117 0.240 0.000 1.097 25 I CA 1.449 62.920 61.300 0.285 0.000 1.363 25 I CB -0.443 37.725 38.000 0.279 0.000 1.051 25 I HN 0.221 nan 8.210 nan 0.000 0.413 26 K N 1.320 121.814 120.400 0.157 0.000 2.103 26 K HA -0.212 4.109 4.320 0.001 0.000 0.207 26 K C 2.289 178.925 176.600 0.060 0.000 1.048 26 K CA 1.463 57.817 56.287 0.111 0.000 0.930 26 K CB -0.037 32.510 32.500 0.078 0.000 0.716 26 K HN 0.244 nan 8.250 nan 0.000 0.444 27 R N -0.590 119.933 120.500 0.039 0.000 2.091 27 R HA -0.129 4.212 4.340 0.001 0.000 0.238 27 R C 2.304 178.460 176.300 -0.239 0.000 1.136 27 R CA 1.847 57.893 56.100 -0.089 0.000 0.959 27 R CB -0.378 29.853 30.300 -0.114 0.000 0.856 27 R HN 0.204 nan 8.270 nan 0.000 0.437 28 F N 1.055 120.837 119.950 -0.279 0.000 2.146 28 F HA -0.111 4.417 4.527 0.001 0.000 0.298 28 F C 2.353 177.998 175.800 -0.259 0.000 1.096 28 F CA 1.279 58.969 58.000 -0.517 0.000 1.275 28 F CB -0.177 37.867 39.000 -1.593 0.000 1.008 28 F HN 0.027 nan 8.300 nan 0.000 0.480 29 E N 0.104 120.360 120.200 0.092 0.000 2.051 29 E HA -0.285 4.065 4.350 0.001 0.000 0.192 29 E C 2.195 178.844 176.600 0.082 0.000 0.991 29 E CA 1.533 58.074 56.400 0.234 0.000 0.799 29 E CB -0.400 29.458 29.700 0.264 0.000 0.748 29 E HN 0.599 nan 8.360 nan 0.000 0.449 30 Q N 0.994 120.797 119.800 0.006 0.000 2.297 30 Q HA -0.137 4.204 4.340 0.001 0.000 0.204 30 Q C 1.883 177.813 176.000 -0.117 0.000 0.962 30 Q CA 1.136 56.915 55.803 -0.041 0.000 0.879 30 Q CB -0.079 28.634 28.738 -0.042 0.000 0.947 30 Q HN -0.076 nan 8.270 nan 0.000 0.462 31 K N 0.821 121.106 120.400 -0.191 0.000 2.148 31 K HA -0.043 4.277 4.320 0.001 0.000 0.204 31 K C 1.141 177.487 176.600 -0.423 0.000 1.050 31 K CA 1.726 57.809 56.287 -0.341 0.000 0.942 31 K CB -0.299 31.925 32.500 -0.459 0.000 0.724 31 K HN 0.501 nan 8.250 nan 0.000 0.446 32 G N -1.827 106.801 108.800 -0.286 0.000 2.192 32 G HA2 -0.169 3.791 3.960 0.001 0.000 0.193 32 G HA3 -0.169 3.791 3.960 0.001 0.000 0.193 32 G C -0.141 174.712 174.900 -0.077 0.000 0.999 32 G CA -0.160 44.808 45.100 -0.220 0.000 0.659 32 G HN 0.114 nan 8.290 nan 0.000 0.503 33 F N 1.164 121.212 119.950 0.163 0.000 2.450 33 F HA 0.618 5.145 4.527 0.000 0.000 0.339 33 F C 1.155 177.255 175.800 0.499 0.000 1.146 33 F CA -0.556 57.643 58.000 0.332 0.000 1.267 33 F CB 0.653 39.868 39.000 0.358 0.000 1.178 33 F HN 0.111 nan 8.300 nan 0.000 0.585 34 R N 2.434 123.328 120.500 0.656 0.000 2.338 34 R HA 0.484 4.824 4.340 0.001 0.000 0.317 34 R C -1.256 175.153 176.300 0.183 0.000 0.968 34 R CA -1.058 55.265 56.100 0.371 0.000 0.849 34 R CB 0.899 31.253 30.300 0.091 0.000 1.128 34 R HN 0.620 nan 8.270 nan 0.000 0.448 35 L N 5.861 127.009 121.223 -0.126 0.000 2.418 35 L HA 0.086 4.426 4.340 0.001 0.000 0.274 35 L C 0.111 176.813 176.870 -0.280 0.000 1.135 35 L CA 0.547 54.934 54.840 -0.755 0.000 0.870 35 L CB 1.493 43.087 42.059 -0.776 0.000 1.154 35 L HN 0.653 nan 8.230 nan 0.000 0.462 36 V N 4.635 124.323 119.914 -0.377 0.000 2.949 36 V HA 0.482 4.602 4.120 0.001 0.000 0.245 36 V C 0.719 176.650 176.094 -0.273 0.000 1.086 36 V CA 0.794 62.963 62.300 -0.218 0.000 1.097 36 V CB -0.243 31.453 31.823 -0.213 0.000 0.762 36 V HN 0.901 nan 8.190 nan 0.000 0.470 37 A N 0.081 122.630 122.820 -0.452 0.000 2.589 37 A HA 0.858 5.178 4.320 0.001 0.000 0.296 37 A C -1.161 176.181 177.584 -0.404 0.000 1.062 37 A CA -0.358 51.363 52.037 -0.528 0.000 0.686 37 A CB 2.098 20.413 19.000 -1.142 0.000 1.282 37 A HN 0.166 nan 8.150 nan 0.000 0.404 38 M N 1.961 121.512 119.600 -0.082 0.000 2.365 38 M HA 0.568 5.049 4.480 0.001 0.000 0.288 38 M C -1.774 174.706 176.300 0.301 0.000 1.152 38 M CA -0.260 55.117 55.300 0.129 0.000 0.948 38 M CB 1.913 34.507 32.600 -0.010 0.000 1.729 38 M HN 0.886 nan 8.290 nan 0.000 0.487 39 K N 2.383 123.002 120.400 0.364 0.000 2.536 39 K HA 0.670 4.991 4.320 0.001 0.000 0.269 39 K C -2.134 174.638 176.600 0.285 0.000 0.965 39 K CA -0.862 55.590 56.287 0.275 0.000 0.860 39 K CB 2.208 34.847 32.500 0.230 0.000 1.423 39 K HN 0.471 nan 8.250 nan 0.000 0.438 40 F N 3.016 123.007 119.950 0.068 0.000 2.482 40 F HA 0.671 5.198 4.527 0.000 0.000 0.331 40 F C -1.402 174.421 175.800 0.039 0.000 1.115 40 F CA -0.801 57.229 58.000 0.049 0.000 0.955 40 F CB 1.330 40.350 39.000 0.034 0.000 1.136 40 F HN 0.655 nan 8.300 nan 0.000 0.452 41 L N 3.414 124.426 121.223 -0.353 0.000 2.653 41 L HA 0.576 4.917 4.340 0.001 0.000 0.257 41 L C -1.526 175.146 176.870 -0.329 0.000 0.969 41 L CA -1.213 53.457 54.840 -0.283 0.000 0.869 41 L CB 1.948 43.940 42.059 -0.113 0.000 1.439 41 L HN 0.652 nan 8.230 nan 0.000 0.414 42 R N 2.143 122.487 120.500 -0.259 0.000 2.242 42 R HA 0.651 4.992 4.340 0.001 0.000 0.334 42 R C -0.122 176.103 176.300 -0.126 0.000 1.071 42 R CA 0.134 56.126 56.100 -0.179 0.000 0.922 42 R CB 1.022 31.229 30.300 -0.155 0.000 1.023 42 R HN 0.889 nan 8.270 nan 0.000 0.458 43 A N 3.746 126.529 122.820 -0.063 0.000 2.488 43 A HA 0.148 4.469 4.320 0.001 0.000 0.249 43 A C 0.385 177.923 177.584 -0.078 0.000 1.083 43 A CA -0.127 51.870 52.037 -0.067 0.000 0.768 43 A CB 0.367 19.411 19.000 0.073 0.000 1.017 43 A HN 0.907 nan 8.150 nan 0.000 0.496 44 S N 1.955 117.586 115.700 -0.115 0.000 2.584 44 S HA 0.101 4.571 4.470 0.001 0.000 0.270 44 S C 0.725 175.305 174.600 -0.034 0.000 1.346 44 S CA 0.355 58.508 58.200 -0.077 0.000 1.018 44 S CB 0.522 63.664 63.200 -0.097 0.000 0.899 44 S HN 0.718 nan 8.310 nan 0.000 0.542 45 E N 0.647 120.828 120.200 -0.032 0.000 2.085 45 E HA -0.159 4.191 4.350 0.001 0.000 0.194 45 E C 1.883 178.483 176.600 0.001 0.000 0.994 45 E CA 1.299 57.686 56.400 -0.021 0.000 0.801 45 E CB -0.069 29.617 29.700 -0.025 0.000 0.743 45 E HN 0.649 nan 8.360 nan 0.000 0.453 46 E N 0.102 120.302 120.200 0.000 0.000 2.106 46 E HA -0.189 4.161 4.350 0.001 0.000 0.192 46 E C 1.931 178.534 176.600 0.005 0.000 0.984 46 E CA 1.028 57.435 56.400 0.012 0.000 0.806 46 E CB -0.300 29.399 29.700 -0.002 0.000 0.750 46 E HN 0.353 nan 8.360 nan 0.000 0.458 47 H N 0.556 119.530 119.070 -0.160 0.000 2.353 47 H HA -0.004 4.552 4.556 0.001 0.000 0.300 47 H C 2.134 177.308 175.328 -0.257 0.000 1.090 47 H CA 1.435 57.312 56.048 -0.284 0.000 1.327 47 H CB -0.188 29.319 29.762 -0.425 0.000 1.383 47 H HN 0.033 nan 8.280 nan 0.000 0.508 48 L N -0.033 121.132 121.223 -0.098 0.000 2.093 48 L HA -0.134 4.207 4.340 0.001 0.000 0.208 48 L C 2.434 179.389 176.870 0.142 0.000 1.085 48 L CA 1.265 56.104 54.840 -0.000 0.000 0.755 48 L CB -0.283 41.838 42.059 0.102 0.000 0.904 48 L HN 0.232 nan 8.230 nan 0.000 0.435 49 K N -0.358 120.121 120.400 0.132 0.000 2.103 49 K HA -0.254 4.067 4.320 0.001 0.000 0.207 49 K C 2.174 178.906 176.600 0.220 0.000 1.048 49 K CA 1.378 57.855 56.287 0.317 0.000 0.930 49 K CB -0.076 32.596 32.500 0.286 0.000 0.716 49 K HN 0.120 nan 8.250 nan 0.000 0.444 50 Q N 0.352 120.172 119.800 0.034 0.000 2.083 50 Q HA -0.184 4.156 4.340 0.001 0.000 0.198 50 Q C 1.909 177.866 176.000 -0.071 0.000 0.969 50 Q CA 1.730 57.504 55.803 -0.048 0.000 0.838 50 Q CB -0.285 28.368 28.738 -0.142 0.000 0.900 50 Q HN 0.403 nan 8.270 nan 0.000 0.436 51 H N -1.180 117.733 119.070 -0.261 0.000 2.352 51 H HA -0.156 4.400 4.556 0.001 0.000 0.299 51 H C 0.244 175.444 175.328 -0.213 0.000 1.097 51 H CA 1.965 57.836 56.048 -0.295 0.000 1.311 51 H CB -0.072 29.448 29.762 -0.404 0.000 1.377 51 H HN 0.339 nan 8.280 nan 0.000 0.504 52 Y N -0.300 120.066 120.300 0.111 0.000 2.683 52 Y HA 0.156 4.707 4.550 0.001 0.000 0.297 52 Y C 1.785 177.796 175.900 0.186 0.000 1.147 52 Y CA -0.255 57.942 58.100 0.161 0.000 1.274 52 Y CB -0.375 38.294 38.460 0.348 0.000 1.143 52 Y HN 0.288 nan 8.280 nan 0.000 0.527 53 I N -0.089 120.581 120.570 0.166 0.000 2.264 53 I HA -0.338 3.833 4.170 0.001 0.000 0.248 53 I C 1.354 177.444 176.117 -0.044 0.000 1.111 53 I CA 1.694 63.016 61.300 0.036 0.000 1.382 53 I CB 0.191 38.187 38.000 -0.006 0.000 1.060 53 I HN 0.145 nan 8.210 nan 0.000 0.418 54 D N 0.708 121.112 120.400 0.007 0.000 2.265 54 D HA -0.140 4.500 4.640 0.001 0.000 0.208 54 D C 1.724 178.002 176.300 -0.037 0.000 0.977 54 D CA 1.202 55.197 54.000 -0.008 0.000 0.871 54 D CB -0.087 40.733 40.800 0.033 0.000 0.925 54 D HN 0.433 nan 8.370 nan 0.000 0.485 55 L N 0.223 121.427 121.223 -0.032 0.000 2.728 55 L HA 0.161 4.502 4.340 0.001 0.000 0.238 55 L C 2.006 178.572 176.870 -0.507 0.000 1.143 55 L CA -0.157 54.624 54.840 -0.098 0.000 0.937 55 L CB 0.073 42.240 42.059 0.180 0.000 1.225 55 L HN -0.005 nan 8.230 nan 0.000 0.507 56 K N -0.541 119.392 120.400 -0.779 0.000 2.209 56 K HA -0.150 4.171 4.320 0.001 0.000 0.204 56 K C 0.464 176.511 176.600 -0.923 0.000 1.048 56 K CA 1.452 56.795 56.287 -1.573 0.000 0.940 56 K CB -0.005 31.921 32.500 -0.956 0.000 0.729 56 K HN 0.174 nan 8.250 nan 0.000 0.451 57 D N 0.705 120.803 120.400 -0.502 0.000 2.340 57 D HA 0.058 4.698 4.640 0.001 0.000 0.217 57 D C 0.004 176.150 176.300 -0.257 0.000 1.081 57 D CA 0.134 53.955 54.000 -0.299 0.000 0.842 57 D CB 0.302 40.984 40.800 -0.197 0.000 0.934 57 D HN 0.149 nan 8.370 nan 0.000 0.511 58 R N 1.146 121.429 120.500 -0.361 0.000 2.500 58 R HA 0.232 4.572 4.340 0.001 0.000 0.277 58 R C -1.517 174.567 176.300 -0.360 0.000 1.026 58 R CA -1.495 54.362 56.100 -0.406 0.000 1.058 58 R CB 0.238 30.112 30.300 -0.710 0.000 1.078 58 R HN -0.094 nan 8.270 nan 0.000 0.509 59 P HA -0.079 nan 4.420 nan 0.000 0.225 59 P C 0.935 178.234 177.300 -0.002 0.000 1.156 59 P CA 1.075 64.141 63.100 -0.057 0.000 0.787 59 P CB -0.008 31.708 31.700 0.028 0.000 0.802 60 F N -2.925 117.069 119.950 0.074 0.000 2.811 60 F HA 0.224 4.751 4.527 0.001 0.000 0.301 60 F C 1.834 177.678 175.800 0.073 0.000 1.151 60 F CA -0.739 57.293 58.000 0.053 0.000 1.412 60 F CB -1.542 37.471 39.000 0.022 0.000 1.113 60 F HN -0.255 nan 8.300 nan 0.000 0.579 61 F N 3.183 122.928 119.950 -0.341 0.000 2.113 61 F HA 0.090 4.618 4.527 0.001 0.000 0.297 61 F C -0.718 175.053 175.800 -0.048 0.000 1.103 61 F CA 0.992 58.860 58.000 -0.221 0.000 1.248 61 F CB -1.621 37.206 39.000 -0.288 0.000 0.999 61 F HN -0.105 nan 8.300 nan 0.000 0.475 62 P HA -0.109 nan 4.420 nan 0.000 0.215 62 P C 1.769 179.015 177.300 -0.090 0.000 1.153 62 P CA 2.244 65.282 63.100 -0.103 0.000 0.853 62 P CB -0.566 31.148 31.700 0.023 0.000 0.788 63 G N -0.110 108.688 108.800 -0.004 0.000 2.422 63 G HA2 -0.241 3.720 3.960 0.001 0.000 0.218 63 G HA3 -0.241 3.720 3.960 0.001 0.000 0.218 63 G C 1.450 176.372 174.900 0.036 0.000 1.146 63 G CA 0.578 45.698 45.100 0.034 0.000 0.769 63 G HN 0.227 nan 8.290 nan 0.000 0.547 64 L N 0.883 122.106 121.223 0.001 0.000 2.027 64 L HA 0.031 4.371 4.340 0.001 0.000 0.206 64 L C 2.881 179.706 176.870 -0.076 0.000 1.074 64 L CA 1.475 56.297 54.840 -0.031 0.000 0.745 64 L CB -0.700 41.296 42.059 -0.106 0.000 0.898 64 L HN 0.072 nan 8.230 nan 0.000 0.433 65 V N 0.243 120.011 119.914 -0.244 0.000 2.343 65 V HA -0.323 3.797 4.120 0.001 0.000 0.247 65 V C 2.690 178.740 176.094 -0.073 0.000 1.051 65 V CA 2.167 64.353 62.300 -0.190 0.000 1.036 65 V CB -0.793 30.790 31.823 -0.400 0.000 0.654 65 V HN 0.573 nan 8.190 nan 0.000 0.451 66 K N -0.622 119.744 120.400 -0.056 0.000 2.009 66 K HA -0.270 4.051 4.320 0.001 0.000 0.210 66 K C 2.285 178.896 176.600 0.018 0.000 1.049 66 K CA 2.285 58.566 56.287 -0.010 0.000 0.929 66 K CB -0.435 32.075 32.500 0.016 0.000 0.714 66 K HN 0.541 nan 8.250 nan 0.000 0.440 67 Y N 0.699 120.988 120.300 -0.018 0.000 2.145 67 Y HA -0.207 4.343 4.550 0.001 0.000 0.286 67 Y C 2.069 177.986 175.900 0.028 0.000 1.145 67 Y CA 1.749 59.852 58.100 0.004 0.000 1.148 67 Y CB -0.019 38.444 38.460 0.004 0.000 0.981 67 Y HN 0.055 nan 8.280 nan 0.000 0.507 68 M N 0.591 120.107 119.600 -0.141 0.000 2.358 68 M HA -0.231 4.250 4.480 0.001 0.000 0.264 68 M C 1.617 177.841 176.300 -0.126 0.000 1.064 68 M CA 1.313 56.547 55.300 -0.110 0.000 1.093 68 M CB -1.211 31.505 32.600 0.193 0.000 1.401 68 M HN 0.514 nan 8.290 nan 0.000 0.440 69 N N 0.342 118.970 118.700 -0.120 0.000 2.336 69 N HA -0.039 4.701 4.740 0.001 0.000 0.189 69 N C 1.111 176.539 175.510 -0.137 0.000 1.113 69 N CA 0.556 53.544 53.050 -0.102 0.000 0.858 69 N CB 0.405 38.854 38.487 -0.064 0.000 0.970 69 N HN 0.308 nan 8.380 nan 0.000 0.471 70 S N -1.176 114.392 115.700 -0.221 0.000 2.603 70 S HA 0.280 4.750 4.470 0.001 0.000 0.220 70 S C 0.754 175.264 174.600 -0.151 0.000 0.967 70 S CA 0.043 58.141 58.200 -0.171 0.000 0.920 70 S CB 0.436 63.540 63.200 -0.160 0.000 0.773 70 S HN 0.292 nan 8.310 nan 0.000 0.529 71 G N 1.101 109.795 108.800 -0.177 0.000 2.559 71 G HA2 0.555 4.516 3.960 0.001 0.000 0.291 71 G HA3 0.555 4.516 3.960 0.001 0.000 0.291 71 G C -3.535 171.270 174.900 -0.159 0.000 1.424 71 G CA -1.245 43.778 45.100 -0.129 0.000 0.786 71 G HN 0.056 nan 8.290 nan 0.000 0.485 72 P HA 0.420 nan 4.420 nan 0.000 0.272 72 P C 0.038 177.207 177.300 -0.219 0.000 1.223 72 P CA -0.143 62.738 63.100 -0.365 0.000 0.784 72 P CB 1.579 32.791 31.700 -0.814 0.000 0.923 73 V N -0.506 119.288 119.914 -0.200 0.000 2.960 73 V HA 0.572 4.692 4.120 0.001 0.000 0.315 73 V C -0.386 175.748 176.094 0.066 0.000 1.087 73 V CA -1.055 61.230 62.300 -0.025 0.000 0.982 73 V CB 1.935 33.763 31.823 0.009 0.000 1.039 73 V HN 0.224 nan 8.190 nan 0.000 0.437 74 V N 2.747 122.750 119.914 0.148 0.000 2.350 74 V HA 0.767 4.888 4.120 0.001 0.000 0.276 74 V C 0.676 176.783 176.094 0.021 0.000 1.028 74 V CA 0.156 62.568 62.300 0.186 0.000 0.860 74 V CB 0.832 32.767 31.823 0.186 0.000 0.990 74 V HN 1.319 nan 8.190 nan 0.000 0.453 75 A N 7.039 129.896 122.820 0.062 0.000 2.292 75 A HA 0.953 5.274 4.320 0.001 0.000 0.319 75 A C -0.442 177.279 177.584 0.227 0.000 1.206 75 A CA -0.500 51.533 52.037 -0.007 0.000 0.835 75 A CB 0.832 19.904 19.000 0.121 0.000 1.164 75 A HN 0.827 nan 8.150 nan 0.000 0.505 76 M N 1.855 121.455 119.600 -0.001 0.000 2.531 76 M HA 0.461 4.942 4.480 0.001 0.000 0.286 76 M C -1.343 174.880 176.300 -0.129 0.000 1.232 76 M CA -0.632 54.627 55.300 -0.069 0.000 0.877 76 M CB 2.626 35.143 32.600 -0.139 0.000 1.726 76 M HN 0.321 nan 8.290 nan 0.000 0.463 77 V N 1.086 120.789 119.914 -0.350 0.000 2.495 77 V HA 0.521 4.642 4.120 0.001 0.000 0.298 77 V C -1.576 174.259 176.094 -0.431 0.000 1.031 77 V CA -0.460 61.687 62.300 -0.254 0.000 0.871 77 V CB 1.598 33.252 31.823 -0.281 0.000 0.988 77 V HN 0.804 nan 8.190 nan 0.000 0.432 78 W N 2.040 123.244 121.300 -0.161 0.000 2.761 78 W HA 0.650 5.310 4.660 0.001 0.000 0.340 78 W C -0.004 176.454 176.519 -0.102 0.000 1.072 78 W CA -0.411 56.861 57.345 -0.123 0.000 1.215 78 W CB 1.551 30.894 29.460 -0.195 0.000 1.420 78 W HN 0.537 nan 8.180 nan 0.000 0.519 79 E N 1.664 121.989 120.200 0.207 0.000 2.212 79 E HA 0.752 5.103 4.350 0.001 0.000 0.268 79 E C -0.156 176.622 176.600 0.297 0.000 0.902 79 E CA -0.589 55.900 56.400 0.147 0.000 0.779 79 E CB 1.822 31.571 29.700 0.081 0.000 1.172 79 E HN 0.662 nan 8.360 nan 0.000 0.409 80 G N 1.993 110.945 108.800 0.255 0.000 2.313 80 G HA2 0.189 4.150 3.960 0.001 0.000 0.296 80 G HA3 0.189 4.150 3.960 0.001 0.000 0.296 80 G C -1.699 173.409 174.900 0.348 0.000 1.356 80 G CA -0.926 44.467 45.100 0.488 0.000 0.833 80 G HN 0.533 nan 8.290 nan 0.000 0.552 81 L N 1.074 122.550 121.223 0.423 0.000 2.534 81 L HA 0.431 4.772 4.340 0.001 0.000 0.271 81 L C 1.136 178.175 176.870 0.281 0.000 1.178 81 L CA 0.991 55.999 54.840 0.280 0.000 0.907 81 L CB -0.294 41.971 42.059 0.343 0.000 1.164 81 L HN 0.959 nan 8.230 nan 0.000 0.482 82 N N 2.468 121.263 118.700 0.157 0.000 2.725 82 N HA -0.221 4.519 4.740 0.001 0.000 0.249 82 N C 0.885 176.452 175.510 0.095 0.000 1.103 82 N CA 1.002 54.123 53.050 0.118 0.000 0.707 82 N CB -1.115 37.449 38.487 0.128 0.000 1.043 82 N HN 0.530 nan 8.380 nan 0.000 0.553 83 V N -0.917 119.009 119.914 0.021 0.000 2.626 83 V HA -0.158 3.963 4.120 0.001 0.000 0.252 83 V C 1.959 177.965 176.094 -0.147 0.000 1.067 83 V CA 2.051 64.194 62.300 -0.261 0.000 1.081 83 V CB -0.084 31.437 31.823 -0.504 0.000 0.686 83 V HN 0.335 nan 8.190 nan 0.000 0.468 84 V N 0.383 120.270 119.914 -0.045 0.000 2.237 84 V HA -0.305 3.815 4.120 0.001 0.000 0.245 84 V C 2.451 178.543 176.094 -0.003 0.000 1.046 84 V CA 2.708 64.999 62.300 -0.015 0.000 1.007 84 V CB -0.803 31.029 31.823 0.015 0.000 0.638 84 V HN 0.621 nan 8.190 nan 0.000 0.445 85 K N -0.408 120.001 120.400 0.017 0.000 2.026 85 K HA -0.197 4.123 4.320 0.001 0.000 0.208 85 K C 2.140 178.758 176.600 0.029 0.000 1.048 85 K CA 2.125 58.428 56.287 0.026 0.000 0.929 85 K CB -0.330 32.191 32.500 0.037 0.000 0.713 85 K HN 0.497 nan 8.250 nan 0.000 0.439 86 T N -0.029 114.555 114.554 0.051 0.000 2.904 86 T HA -0.039 4.311 4.350 0.001 0.000 0.267 86 T C 1.716 176.442 174.700 0.042 0.000 1.059 86 T CA 1.107 63.257 62.100 0.084 0.000 1.137 86 T CB -0.323 68.682 68.868 0.228 0.000 0.879 86 T HN 0.529 nan 8.240 nan 0.000 0.467 87 G N 1.891 110.692 108.800 0.002 0.000 2.442 87 G HA2 -0.229 3.732 3.960 0.001 0.000 0.219 87 G HA3 -0.229 3.732 3.960 0.001 0.000 0.219 87 G C 1.798 176.718 174.900 0.035 0.000 1.141 87 G CA 0.314 45.441 45.100 0.044 0.000 0.763 87 G HN 0.312 nan 8.290 nan 0.000 0.554 88 R N 0.008 120.514 120.500 0.011 0.000 2.092 88 R HA 0.019 4.359 4.340 0.001 0.000 0.231 88 R C 2.697 178.999 176.300 0.003 0.000 1.119 88 R CA 0.813 56.917 56.100 0.007 0.000 0.970 88 R CB -1.008 29.296 30.300 0.006 0.000 0.864 88 R HN 0.361 nan 8.270 nan 0.000 0.440 89 V N 1.431 121.344 119.914 -0.001 0.000 2.407 89 V HA -0.226 3.894 4.120 0.001 0.000 0.248 89 V C 2.392 178.464 176.094 -0.037 0.000 1.055 89 V CA 1.614 63.907 62.300 -0.013 0.000 1.049 89 V CB -0.406 31.412 31.823 -0.008 0.000 0.662 89 V HN 0.253 nan 8.190 nan 0.000 0.455 90 M N -0.805 118.756 119.600 -0.064 0.000 2.229 90 M HA -0.078 4.402 4.480 0.001 0.000 0.264 90 M C 1.998 178.255 176.300 -0.071 0.000 1.063 90 M CA 1.681 56.907 55.300 -0.123 0.000 1.114 90 M CB -0.298 32.127 32.600 -0.291 0.000 1.387 90 M HN 0.274 nan 8.290 nan 0.000 0.420 91 L N -0.527 120.689 121.223 -0.013 0.000 2.179 91 L HA 0.153 4.493 4.340 0.001 0.000 0.208 91 L C 1.246 178.129 176.870 0.021 0.000 1.096 91 L CA 0.442 55.302 54.840 0.034 0.000 0.779 91 L CB -1.070 41.023 42.059 0.057 0.000 0.922 91 L HN 0.505 nan 8.230 nan 0.000 0.443 92 G N 0.084 108.886 108.800 0.004 0.000 2.610 92 G HA2 -0.146 3.814 3.960 0.001 0.000 0.304 92 G HA3 -0.146 3.814 3.960 0.001 0.000 0.304 92 G C -0.645 174.263 174.900 0.013 0.000 1.309 92 G CA -0.855 44.245 45.100 0.000 0.000 0.906 92 G HN 0.035 nan 8.290 nan 0.000 0.521 93 E N -0.583 119.624 120.200 0.011 0.000 2.392 93 E HA 0.364 4.715 4.350 0.001 0.000 0.256 93 E C 1.688 178.304 176.600 0.027 0.000 1.145 93 E CA 0.392 56.802 56.400 0.017 0.000 0.929 93 E CB 0.377 30.082 29.700 0.009 0.000 0.998 93 E HN 0.527 nan 8.360 nan 0.000 0.442 94 T N 0.396 114.969 114.554 0.032 0.000 2.951 94 T HA -0.101 4.250 4.350 0.001 0.000 0.268 94 T C 0.882 175.599 174.700 0.029 0.000 1.073 94 T CA 0.525 62.652 62.100 0.044 0.000 1.134 94 T CB -0.066 68.838 68.868 0.060 0.000 0.884 94 T HN 0.223 nan 8.240 nan 0.000 0.479 95 N N 1.939 120.648 118.700 0.014 0.000 2.430 95 N HA 0.132 4.873 4.740 0.001 0.000 0.265 95 N C -2.225 173.290 175.510 0.008 0.000 1.100 95 N CA -2.266 50.786 53.050 0.005 0.000 0.961 95 N CB 1.681 40.166 38.487 -0.004 0.000 1.075 95 N HN -0.082 nan 8.380 nan 0.000 0.478 96 P HA -0.088 nan 4.420 nan 0.000 0.219 96 P C 0.725 178.026 177.300 0.000 0.000 1.146 96 P CA 1.136 64.243 63.100 0.011 0.000 0.808 96 P CB 0.169 31.880 31.700 0.019 0.000 0.779 97 A N -0.060 122.759 122.820 -0.003 0.000 1.986 97 A HA -0.216 4.104 4.320 0.001 0.000 0.220 97 A C 1.725 179.304 177.584 -0.009 0.000 1.171 97 A CA 2.055 54.088 52.037 -0.007 0.000 0.640 97 A CB -1.076 17.919 19.000 -0.008 0.000 0.811 97 A HN 0.128 nan 8.150 nan 0.000 0.451 98 D N -0.523 119.872 120.400 -0.007 0.000 2.349 98 D HA 0.131 4.771 4.640 0.001 0.000 0.214 98 D C -0.041 176.253 176.300 -0.010 0.000 1.063 98 D CA 0.199 54.195 54.000 -0.007 0.000 0.847 98 D CB 0.234 41.032 40.800 -0.004 0.000 0.933 98 D HN 0.230 nan 8.370 nan 0.000 0.513 99 S N 1.724 117.417 115.700 -0.011 0.000 2.523 99 S HA 0.174 4.645 4.470 0.001 0.000 0.275 99 S C 0.521 175.104 174.600 -0.029 0.000 1.281 99 S CA -0.560 57.631 58.200 -0.016 0.000 1.050 99 S CB 1.498 64.692 63.200 -0.010 0.000 0.937 99 S HN -0.063 nan 8.310 nan 0.000 0.492 100 K N 2.802 123.181 120.400 -0.035 0.000 2.154 100 K HA 0.333 4.653 4.320 0.001 0.000 0.264 100 K C -2.656 173.905 176.600 -0.065 0.000 1.008 100 K CA -2.569 53.692 56.287 -0.045 0.000 0.937 100 K CB -0.222 32.254 32.500 -0.041 0.000 1.002 100 K HN 0.270 nan 8.250 nan 0.000 0.469 101 P HA -0.027 nan 4.420 nan 0.000 0.264 101 P C 0.708 177.948 177.300 -0.100 0.000 1.183 101 P CA 0.901 63.943 63.100 -0.097 0.000 0.763 101 P CB 0.382 32.034 31.700 -0.080 0.000 0.807 102 G N 1.335 110.056 108.800 -0.133 0.000 2.279 102 G HA2 -0.208 3.752 3.960 0.001 0.000 0.223 102 G HA3 -0.208 3.752 3.960 0.001 0.000 0.223 102 G C 0.388 175.214 174.900 -0.124 0.000 1.015 102 G CA 0.219 45.246 45.100 -0.123 0.000 0.621 102 G HN 0.821 nan 8.290 nan 0.000 0.506 103 T N -0.651 113.835 114.554 -0.113 0.000 2.849 103 T HA 0.700 5.051 4.350 0.001 0.000 0.284 103 T C 1.735 176.378 174.700 -0.095 0.000 1.004 103 T CA -0.032 62.015 62.100 -0.088 0.000 1.021 103 T CB 1.582 70.417 68.868 -0.056 0.000 1.013 103 T HN 0.242 nan 8.240 nan 0.000 0.527 104 I N 0.556 121.118 120.570 -0.013 0.000 2.142 104 I HA -0.135 4.036 4.170 0.001 0.000 0.240 104 I C 3.113 179.297 176.117 0.111 0.000 1.078 104 I CA 1.337 62.702 61.300 0.107 0.000 1.343 104 I CB -0.288 37.820 38.000 0.180 0.000 1.046 104 I HN 0.675 nan 8.210 nan 0.000 0.405 105 R N 0.419 120.961 120.500 0.069 0.000 2.092 105 R HA -0.069 4.272 4.340 0.001 0.000 0.231 105 R C 2.391 178.694 176.300 0.006 0.000 1.119 105 R CA 1.282 57.421 56.100 0.066 0.000 0.970 105 R CB -0.621 29.712 30.300 0.054 0.000 0.864 105 R HN 0.448 nan 8.270 nan 0.000 0.440 106 G N 1.016 109.787 108.800 -0.048 0.000 2.408 106 G HA2 -0.225 3.735 3.960 0.001 0.000 0.217 106 G HA3 -0.225 3.735 3.960 0.001 0.000 0.217 106 G C 0.836 175.647 174.900 -0.148 0.000 1.150 106 G CA 0.782 45.834 45.100 -0.080 0.000 0.776 106 G HN 0.203 nan 8.290 nan 0.000 0.542 107 D N -0.215 120.008 120.400 -0.295 0.000 2.194 107 D HA 0.042 4.683 4.640 0.001 0.000 0.204 107 D C 1.215 177.221 176.300 -0.489 0.000 0.964 107 D CA 0.605 54.274 54.000 -0.552 0.000 0.846 107 D CB -0.007 40.161 40.800 -1.054 0.000 0.962 107 D HN 0.384 nan 8.370 nan 0.000 0.490 108 F N -0.295 119.660 119.950 0.009 0.000 2.746 108 F HA 0.200 4.727 4.527 0.000 0.000 0.320 108 F C 0.712 176.524 175.800 0.020 0.000 1.097 108 F CA -0.794 57.216 58.000 0.016 0.000 1.195 108 F CB 0.287 39.301 39.000 0.023 0.000 1.056 108 F HN -0.027 nan 8.300 nan 0.000 0.562 109 C N -1.968 117.429 119.300 0.161 0.000 3.332 109 C HA 0.706 5.167 4.460 0.001 0.000 0.329 109 C C 0.689 175.712 174.990 0.056 0.000 1.434 109 C CA -0.825 58.259 59.018 0.109 0.000 1.314 109 C CB 1.022 28.829 27.740 0.113 0.000 1.664 109 C HN 0.240 nan 8.230 nan 0.000 0.457 110 I N -0.162 120.431 120.570 0.039 0.000 4.228 110 I HA 0.223 4.393 4.170 0.001 0.000 0.298 110 I C 0.646 176.766 176.117 0.005 0.000 1.206 110 I CA 0.326 61.637 61.300 0.018 0.000 1.322 110 I CB 0.153 38.162 38.000 0.016 0.000 1.411 110 I HN 0.769 nan 8.210 nan 0.000 0.454 111 Q N 1.169 120.969 119.800 -0.001 0.000 2.309 111 Q HA 0.238 4.578 4.340 0.001 0.000 0.264 111 Q C 0.586 176.571 176.000 -0.025 0.000 1.008 111 Q CA -0.188 55.604 55.803 -0.019 0.000 0.853 111 Q CB 3.265 31.983 28.738 -0.033 0.000 1.314 111 Q HN 0.076 nan 8.270 nan 0.000 0.448 112 V N 3.808 123.702 119.914 -0.033 0.000 2.469 112 V HA -0.148 3.973 4.120 0.001 0.000 0.251 112 V C 1.385 177.446 176.094 -0.054 0.000 1.064 112 V CA 2.803 65.083 62.300 -0.034 0.000 1.066 112 V CB -0.369 31.428 31.823 -0.043 0.000 0.667 112 V HN 0.959 nan 8.190 nan 0.000 0.461 113 G N -0.369 108.374 108.800 -0.095 0.000 2.848 113 G HA2 -0.023 3.937 3.960 0.001 0.000 0.208 113 G HA3 -0.023 3.937 3.960 0.001 0.000 0.208 113 G C 0.894 175.663 174.900 -0.218 0.000 1.152 113 G CA -0.121 44.885 45.100 -0.157 0.000 0.789 113 G HN 0.434 nan 8.290 nan 0.000 0.531 114 R N 0.839 121.269 120.500 -0.118 0.000 2.653 114 R HA 0.117 4.457 4.340 0.001 0.000 0.269 114 R C -0.229 176.087 176.300 0.026 0.000 1.603 114 R CA -0.344 55.713 56.100 -0.071 0.000 1.671 114 R CB 0.177 30.435 30.300 -0.070 0.000 1.300 114 R HN 0.377 nan 8.270 nan 0.000 0.668 115 N N 1.558 120.293 118.700 0.059 0.000 2.321 115 N HA 0.018 4.758 4.740 0.001 0.000 0.242 115 N C 1.178 176.758 175.510 0.117 0.000 1.141 115 N CA -0.149 52.950 53.050 0.081 0.000 0.864 115 N CB -0.362 38.166 38.487 0.068 0.000 1.100 115 N HN 0.603 nan 8.380 nan 0.000 0.510 116 I N -3.991 116.659 120.570 0.132 0.000 3.772 116 I HA -0.368 3.802 4.170 0.001 0.000 0.161 116 I C -0.449 175.743 176.117 0.125 0.000 0.376 116 I CA 1.404 62.783 61.300 0.131 0.000 1.242 116 I CB -1.405 36.666 38.000 0.118 0.000 1.081 116 I HN 0.247 nan 8.210 nan 0.000 0.235 117 I N -0.326 120.324 120.570 0.135 0.000 2.908 117 I HA 0.578 4.748 4.170 0.001 0.000 0.300 117 I C -1.084 175.133 176.117 0.166 0.000 1.385 117 I CA -0.739 60.630 61.300 0.116 0.000 1.004 117 I CB 2.053 40.111 38.000 0.097 0.000 1.309 117 I HN 0.305 nan 8.210 nan 0.000 0.449 118 H N 4.051 123.139 119.070 0.030 0.000 2.637 118 H HA 0.829 5.385 4.556 0.001 0.000 0.363 118 H C -0.939 174.389 175.328 -0.001 0.000 1.131 118 H CA -0.221 55.863 56.048 0.059 0.000 1.183 118 H CB 2.148 31.976 29.762 0.110 0.000 1.637 118 H HN 0.711 nan 8.280 nan 0.000 0.531 119 G N 1.883 110.266 108.800 -0.695 0.000 2.524 119 G HA2 0.415 4.375 3.960 0.001 0.000 0.310 119 G HA3 0.415 4.375 3.960 0.001 0.000 0.310 119 G C -0.973 173.471 174.900 -0.760 0.000 1.279 119 G CA -0.883 43.839 45.100 -0.631 0.000 0.974 119 G HN 0.705 nan 8.290 nan 0.000 0.484 120 S N 0.288 115.803 115.700 -0.308 0.000 2.558 120 S HA 0.056 4.526 4.470 0.001 0.000 0.293 120 S C 1.074 175.681 174.600 0.012 0.000 1.292 120 S CA 0.449 58.656 58.200 0.012 0.000 1.063 120 S CB 1.103 64.387 63.200 0.140 0.000 0.831 120 S HN 0.801 nan 8.310 nan 0.000 0.499 121 D N 0.274 120.728 120.400 0.090 0.000 2.333 121 D HA 0.045 4.685 4.640 0.001 0.000 0.208 121 D C 0.599 176.935 176.300 0.061 0.000 0.984 121 D CA 0.277 54.321 54.000 0.074 0.000 0.873 121 D CB 0.007 40.869 40.800 0.103 0.000 0.935 121 D HN 0.436 nan 8.370 nan 0.000 0.521 122 S N -1.903 113.837 115.700 0.066 0.000 2.588 122 S HA 0.360 4.830 4.470 0.001 0.000 0.269 122 S C 0.588 175.222 174.600 0.057 0.000 1.157 122 S CA -0.555 57.678 58.200 0.055 0.000 0.824 122 S CB 1.450 64.682 63.200 0.053 0.000 1.126 122 S HN -0.186 nan 8.310 nan 0.000 0.464 123 V N 1.383 121.325 119.914 0.047 0.000 2.343 123 V HA -0.128 3.992 4.120 0.001 0.000 0.247 123 V C 2.715 178.839 176.094 0.051 0.000 1.051 123 V CA 2.485 64.813 62.300 0.046 0.000 1.036 123 V CB -0.915 30.930 31.823 0.037 0.000 0.654 123 V HN 0.985 nan 8.190 nan 0.000 0.451 124 K N 0.671 121.098 120.400 0.046 0.000 2.057 124 K HA -0.109 4.211 4.320 0.001 0.000 0.206 124 K C 2.307 178.939 176.600 0.052 0.000 1.050 124 K CA 1.939 58.252 56.287 0.043 0.000 0.935 124 K CB -0.726 31.795 32.500 0.034 0.000 0.715 124 K HN 0.389 nan 8.250 nan 0.000 0.439 125 S N 0.331 116.069 115.700 0.064 0.000 2.370 125 S HA -0.131 4.340 4.470 0.001 0.000 0.226 125 S C 1.960 176.625 174.600 0.109 0.000 1.033 125 S CA 1.172 59.421 58.200 0.082 0.000 1.011 125 S CB -0.546 62.717 63.200 0.104 0.000 0.852 125 S HN 0.529 nan 8.310 nan 0.000 0.457 126 A N 1.892 124.782 122.820 0.116 0.000 1.883 126 A HA -0.157 4.163 4.320 0.001 0.000 0.217 126 A C 2.077 179.731 177.584 0.118 0.000 1.186 126 A CA 1.467 53.589 52.037 0.143 0.000 0.624 126 A CB -0.569 18.500 19.000 0.115 0.000 0.822 126 A HN 0.332 nan 8.150 nan 0.000 0.444 127 E N -0.219 120.031 120.200 0.083 0.000 2.118 127 E HA -0.207 4.144 4.350 0.001 0.000 0.195 127 E C 1.959 178.598 176.600 0.064 0.000 0.992 127 E CA 1.557 57.999 56.400 0.070 0.000 0.804 127 E CB -0.325 29.406 29.700 0.051 0.000 0.741 127 E HN 0.771 nan 8.360 nan 0.000 0.458 128 K N 1.056 121.488 120.400 0.053 0.000 2.026 128 K HA -0.159 4.162 4.320 0.001 0.000 0.208 128 K C 1.946 178.569 176.600 0.039 0.000 1.048 128 K CA 1.513 57.821 56.287 0.035 0.000 0.929 128 K CB 0.051 32.563 32.500 0.021 0.000 0.713 128 K HN 0.033 nan 8.250 nan 0.000 0.439 129 E N 0.439 120.667 120.200 0.046 0.000 2.072 129 E HA -0.162 4.189 4.350 0.001 0.000 0.191 129 E C 2.088 178.662 176.600 -0.042 0.000 0.985 129 E CA 1.407 57.793 56.400 -0.023 0.000 0.801 129 E CB -0.090 29.561 29.700 -0.083 0.000 0.750 129 E HN 0.345 nan 8.360 nan 0.000 0.452 130 I N 0.921 121.539 120.570 0.080 0.000 2.179 130 I HA -0.268 3.902 4.170 0.001 0.000 0.242 130 I C 2.319 178.573 176.117 0.228 0.000 1.088 130 I CA 0.943 62.380 61.300 0.228 0.000 1.357 130 I CB -0.162 37.956 38.000 0.197 0.000 1.051 130 I HN -0.002 nan 8.210 nan 0.000 0.409 131 S N 0.691 116.470 115.700 0.130 0.000 2.402 131 S HA -0.139 4.331 4.470 0.001 0.000 0.229 131 S C 1.845 176.490 174.600 0.074 0.000 1.021 131 S CA 1.039 59.299 58.200 0.101 0.000 0.974 131 S CB -0.310 62.925 63.200 0.058 0.000 0.800 131 S HN 0.314 nan 8.310 nan 0.000 0.484 132 L N -0.112 121.135 121.223 0.041 0.000 2.072 132 L HA 0.136 4.476 4.340 0.001 0.000 0.205 132 L C 1.518 178.347 176.870 -0.069 0.000 1.079 132 L CA 1.584 56.383 54.840 -0.068 0.000 0.752 132 L CB -0.543 41.404 42.059 -0.187 0.000 0.906 132 L HN 0.339 nan 8.230 nan 0.000 0.436 133 W N -1.724 119.484 121.300 -0.154 0.000 2.942 133 W HA 0.218 4.878 4.660 0.001 0.000 0.263 133 W C 0.170 176.388 176.519 -0.503 0.000 1.296 133 W CA -0.249 56.944 57.345 -0.253 0.000 1.504 133 W CB 0.054 29.241 29.460 -0.455 0.000 1.096 133 W HN -0.123 nan 8.180 nan 0.000 0.639 134 F N 0.536 120.619 119.950 0.221 0.000 2.563 134 F HA 0.380 4.907 4.527 0.001 0.000 0.316 134 F C 0.427 176.276 175.800 0.082 0.000 1.076 134 F CA -1.745 56.344 58.000 0.148 0.000 0.921 134 F CB 1.180 40.268 39.000 0.147 0.000 1.209 134 F HN -0.526 nan 8.300 nan 0.000 0.462 135 K N 2.902 123.447 120.400 0.243 0.000 2.237 135 K HA 0.205 4.526 4.320 0.001 0.000 0.270 135 K C -1.917 174.774 176.600 0.151 0.000 1.015 135 K CA -1.314 55.063 56.287 0.150 0.000 0.949 135 K CB 0.515 33.077 32.500 0.103 0.000 0.976 135 K HN 0.225 nan 8.250 nan 0.000 0.472 136 P HA -0.244 nan 4.420 nan 0.000 0.216 136 P C 0.787 178.121 177.300 0.058 0.000 1.150 136 P CA 1.269 64.412 63.100 0.072 0.000 0.837 136 P CB 0.135 31.864 31.700 0.049 0.000 0.786 137 E N 0.419 120.654 120.200 0.058 0.000 2.338 137 E HA -0.187 4.164 4.350 0.001 0.000 0.197 137 E C 1.219 177.851 176.600 0.053 0.000 1.007 137 E CA 1.085 57.513 56.400 0.047 0.000 0.849 137 E CB -0.831 28.894 29.700 0.042 0.000 0.774 137 E HN 0.416 nan 8.360 nan 0.000 0.506 138 E N 0.664 120.915 120.200 0.086 0.000 2.481 138 E HA 0.122 4.473 4.350 0.001 0.000 0.195 138 E C 0.152 176.741 176.600 -0.019 0.000 1.047 138 E CA -0.076 56.380 56.400 0.094 0.000 0.867 138 E CB 0.143 30.000 29.700 0.262 0.000 0.858 138 E HN 0.252 nan 8.360 nan 0.000 0.513 139 L N 2.079 123.284 121.223 -0.031 0.000 2.261 139 L HA 0.244 4.585 4.340 0.001 0.000 0.289 139 L C -0.396 176.454 176.870 -0.034 0.000 1.059 139 L CA -0.682 54.103 54.840 -0.091 0.000 0.816 139 L CB 1.022 43.040 42.059 -0.069 0.000 1.191 139 L HN -0.191 nan 8.230 nan 0.000 0.431 140 V N 2.289 122.193 119.914 -0.017 0.000 2.432 140 V HA 0.200 4.321 4.120 0.001 0.000 0.275 140 V C 0.087 176.252 176.094 0.118 0.000 1.043 140 V CA -0.552 61.786 62.300 0.064 0.000 0.925 140 V CB 1.534 33.414 31.823 0.095 0.000 0.985 140 V HN 0.616 nan 8.190 nan 0.000 0.466 141 D N 4.554 125.014 120.400 0.099 0.000 2.274 141 D HA 0.521 5.162 4.640 0.001 0.000 0.239 141 D C -0.904 175.495 176.300 0.166 0.000 1.104 141 D CA 0.182 54.215 54.000 0.056 0.000 0.840 141 D CB 1.732 42.540 40.800 0.013 0.000 1.100 141 D HN 0.650 nan 8.370 nan 0.000 0.477 142 Y N -0.575 119.713 120.300 -0.020 0.000 2.689 142 Y HA 0.439 4.989 4.550 0.001 0.000 0.333 142 Y C -1.332 174.567 175.900 -0.002 0.000 1.208 142 Y CA -1.455 56.639 58.100 -0.010 0.000 1.055 142 Y CB 1.208 39.665 38.460 -0.005 0.000 1.304 142 Y HN 0.011 nan 8.280 nan 0.000 0.455 143 K N 1.677 122.101 120.400 0.041 0.000 2.274 143 K HA 0.535 4.855 4.320 0.001 0.000 0.262 143 K C -0.518 176.151 176.600 0.115 0.000 0.961 143 K CA -0.678 55.587 56.287 -0.038 0.000 0.833 143 K CB 1.555 34.032 32.500 -0.037 0.000 1.102 143 K HN 0.836 nan 8.250 nan 0.000 0.436 144 S N 3.346 119.107 115.700 0.100 0.000 2.549 144 S HA -0.033 4.438 4.470 0.001 0.000 0.283 144 S C 1.650 176.384 174.600 0.224 0.000 1.320 144 S CA -0.427 57.908 58.200 0.225 0.000 1.058 144 S CB -0.028 63.316 63.200 0.239 0.000 0.882 144 S HN 0.860 nan 8.310 nan 0.000 0.498 145 C N 3.935 123.361 119.300 0.210 0.000 2.410 145 C HA 0.103 4.564 4.460 0.001 0.000 0.281 145 C C 2.194 177.326 174.990 0.236 0.000 1.318 145 C CA 0.610 59.742 59.018 0.190 0.000 1.776 145 C CB -2.038 25.794 27.740 0.154 0.000 1.942 145 C HN 0.908 nan 8.230 nan 0.000 0.508 146 A N -0.744 122.222 122.820 0.243 0.000 2.307 146 A HA 0.153 4.474 4.320 0.001 0.000 0.218 146 A C 1.690 179.426 177.584 0.254 0.000 1.228 146 A CA 0.700 52.913 52.037 0.292 0.000 0.857 146 A CB -1.171 17.951 19.000 0.204 0.000 0.897 146 A HN 0.826 nan 8.150 nan 0.000 0.495 147 H N 0.836 119.996 119.070 0.150 0.000 2.353 147 H HA -0.167 4.390 4.556 0.001 0.000 0.298 147 H C 0.883 176.260 175.328 0.082 0.000 1.103 147 H CA 2.299 58.434 56.048 0.145 0.000 1.293 147 H CB 0.179 30.014 29.762 0.120 0.000 1.372 147 H HN 0.378 nan 8.280 nan 0.000 0.501 148 D N -1.106 119.312 120.400 0.030 0.000 2.363 148 D HA -0.088 4.552 4.640 0.001 0.000 0.226 148 D C 0.960 176.932 176.300 -0.547 0.000 1.020 148 D CA 0.548 54.398 54.000 -0.249 0.000 0.892 148 D CB -0.282 40.299 40.800 -0.364 0.000 0.900 148 D HN 0.611 nan 8.370 nan 0.000 0.531 149 W N -0.289 120.993 121.300 -0.030 0.000 3.107 149 W HA 0.106 4.766 4.660 0.001 0.000 0.293 149 W C 1.842 178.266 176.519 -0.158 0.000 1.239 149 W CA -0.174 57.130 57.345 -0.069 0.000 1.653 149 W CB 0.298 29.732 29.460 -0.044 0.000 1.068 149 W HN -0.218 nan 8.180 nan 0.000 0.615 150 V N -1.278 118.561 119.914 -0.126 0.000 2.825 150 V HA 0.015 4.135 4.120 0.001 0.000 0.246 150 V C -0.356 175.313 176.094 -0.707 0.000 1.068 150 V CA 0.875 62.914 62.300 -0.435 0.000 1.088 150 V CB -0.496 30.992 31.823 -0.559 0.000 0.733 150 V HN -0.110 nan 8.190 nan 0.000 0.468 151 Y N 0.652 120.796 120.300 -0.260 0.000 2.425 151 Y HA 0.480 5.030 4.550 0.001 0.000 0.344 151 Y C 0.580 176.382 175.900 -0.165 0.000 0.969 151 Y CA -1.782 56.184 58.100 -0.222 0.000 1.052 151 Y CB 1.073 39.342 38.460 -0.318 0.000 1.215 151 Y HN 0.207 nan 8.280 nan 0.000 0.451 152 E N 0.000 120.237 120.200 0.062 0.000 2.725 152 E HA 0.000 4.350 4.350 0.001 0.000 0.291 152 E CA 0.000 56.405 56.400 0.009 0.000 0.976 152 E CB 0.000 29.704 29.700 0.007 0.000 0.812 152 E HN 0.000 nan 8.360 nan 0.000 0.440