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 2prr_1_H DATA FIRST_RESID 5 DATA SEQUENCE AHPISRYPVP ELAALPDDIR QRILEVQDKA GFVPNVFLTL AHRPDEFRAF DATA SEQUENCE FAYHDALXLK DGGLTKGERE XIVVATSAAN QCLYCVVAHG AILRIYEKKP DATA SEQUENCE LVADQVAVNY LKADIPPRQR AXLDFALKVC KASHEVNEAD FEALREHGFT DATA SEQUENCE DEDAWDIAAI TAFFGLSNRX ANTIGXRPND EFFLXGRVPK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.550 177.584 -0.057 0.000 1.274 5 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 5 A CB 0.000 19.002 19.000 0.004 0.000 0.831 6 H N 2.669 121.746 119.070 0.011 0.000 2.690 6 H HA 0.355 4.911 4.556 0.001 0.000 0.365 6 H C -1.845 173.501 175.328 0.031 0.000 1.142 6 H CA -0.294 55.765 56.048 0.018 0.000 1.417 6 H CB 0.703 30.478 29.762 0.022 0.000 1.446 6 H HN 0.568 nan 8.280 nan 0.000 0.599 7 P HA 0.048 nan 4.420 nan 0.000 0.274 7 P C 0.900 178.272 177.300 0.119 0.000 1.231 7 P CA -0.166 62.995 63.100 0.100 0.000 0.790 7 P CB 0.817 32.554 31.700 0.062 0.000 0.951 8 I N -2.059 118.575 120.570 0.107 0.000 3.956 8 I HA 0.311 4.482 4.170 0.001 0.000 0.333 8 I C 0.408 176.581 176.117 0.093 0.000 1.302 8 I CA -0.025 61.349 61.300 0.123 0.000 1.122 8 I CB 0.295 38.381 38.000 0.144 0.000 1.013 8 I HN 0.192 nan 8.210 nan 0.000 0.405 9 S N 0.489 116.232 115.700 0.071 0.000 2.565 9 S HA 0.384 4.855 4.470 0.001 0.000 0.269 9 S C 0.178 174.802 174.600 0.041 0.000 1.153 9 S CA -0.801 57.436 58.200 0.063 0.000 0.835 9 S CB 1.912 65.147 63.200 0.057 0.000 1.122 9 S HN 0.323 nan 8.310 nan 0.000 0.462 10 R N 0.604 121.132 120.500 0.047 0.000 2.276 10 R HA 0.186 4.527 4.340 0.001 0.000 0.196 10 R C -0.642 175.512 176.300 -0.244 0.000 0.961 10 R CA 0.492 56.546 56.100 -0.077 0.000 1.024 10 R CB 0.032 30.281 30.300 -0.085 0.000 0.940 10 R HN 0.642 nan 8.270 nan 0.000 0.480 11 Y N 0.456 120.675 120.300 -0.135 0.000 2.568 11 Y HA 0.398 4.949 4.550 0.001 0.000 0.327 11 Y C -1.884 173.857 175.900 -0.266 0.000 1.163 11 Y CA -2.816 55.133 58.100 -0.251 0.000 1.219 11 Y CB 0.595 38.807 38.460 -0.413 0.000 1.308 11 Y HN -0.007 nan 8.280 nan 0.000 0.503 12 P HA 0.047 nan 4.420 nan 0.000 0.267 12 P C -1.274 176.013 177.300 -0.022 0.000 1.200 12 P CA 0.106 63.176 63.100 -0.050 0.000 0.772 12 P CB 0.424 32.180 31.700 0.092 0.000 0.855 13 V N 4.996 124.943 119.914 0.055 0.000 2.409 13 V HA 0.363 4.484 4.120 0.001 0.000 0.291 13 V C -1.692 174.458 176.094 0.095 0.000 1.020 13 V CA -1.494 60.856 62.300 0.084 0.000 0.848 13 V CB 1.195 33.060 31.823 0.070 0.000 0.990 13 V HN 0.621 nan 8.190 nan 0.000 0.430 14 P HA 0.369 nan 4.420 nan 0.000 0.276 14 P C -0.648 176.675 177.300 0.039 0.000 1.252 14 P CA -0.582 62.557 63.100 0.066 0.000 0.802 14 P CB 0.901 32.628 31.700 0.045 0.000 1.035 15 E N 0.704 120.919 120.200 0.023 0.000 2.313 15 E HA 0.109 4.459 4.350 0.001 0.000 0.276 15 E C 1.370 177.968 176.600 -0.003 0.000 1.031 15 E CA -0.450 55.958 56.400 0.013 0.000 0.857 15 E CB 1.066 30.772 29.700 0.010 0.000 1.040 15 E HN 0.401 nan 8.360 nan 0.000 0.408 16 L N 1.881 123.101 121.223 -0.006 0.000 2.051 16 L HA -0.333 4.008 4.340 0.001 0.000 0.214 16 L C 2.210 179.062 176.870 -0.030 0.000 1.076 16 L CA 1.868 56.692 54.840 -0.026 0.000 0.758 16 L CB -0.378 41.667 42.059 -0.023 0.000 0.890 16 L HN 0.635 nan 8.230 nan 0.000 0.433 17 A N -0.352 122.457 122.820 -0.019 0.000 1.908 17 A HA -0.231 4.090 4.320 0.001 0.000 0.218 17 A C 2.475 180.046 177.584 -0.021 0.000 1.181 17 A CA 1.827 53.853 52.037 -0.018 0.000 0.627 17 A CB -0.757 18.237 19.000 -0.010 0.000 0.818 17 A HN 0.461 nan 8.150 nan 0.000 0.445 18 A N -0.604 122.205 122.820 -0.018 0.000 2.019 18 A HA 0.165 4.486 4.320 0.001 0.000 0.219 18 A C 1.176 178.739 177.584 -0.034 0.000 1.164 18 A CA 0.622 52.647 52.037 -0.019 0.000 0.644 18 A CB -0.535 18.459 19.000 -0.010 0.000 0.805 18 A HN 0.478 nan 8.150 nan 0.000 0.449 19 L N -0.042 121.150 121.223 -0.051 0.000 2.453 19 L HA 0.256 4.597 4.340 0.001 0.000 0.261 19 L C -2.110 174.718 176.870 -0.070 0.000 1.179 19 L CA -2.152 52.639 54.840 -0.081 0.000 0.813 19 L CB -0.041 41.941 42.059 -0.129 0.000 1.110 19 L HN 0.020 nan 8.230 nan 0.000 0.466 20 P HA -0.013 nan 4.420 nan 0.000 0.269 20 P C -0.276 176.995 177.300 -0.047 0.000 1.211 20 P CA -0.124 62.946 63.100 -0.050 0.000 0.781 20 P CB 0.490 32.163 31.700 -0.044 0.000 0.877 21 D N 0.841 121.226 120.400 -0.025 0.000 2.092 21 D HA -0.185 4.456 4.640 0.001 0.000 0.193 21 D C 1.387 177.680 176.300 -0.011 0.000 0.994 21 D CA 1.690 55.680 54.000 -0.018 0.000 0.828 21 D CB -0.607 40.189 40.800 -0.007 0.000 0.963 21 D HN 0.543 nan 8.370 nan 0.000 0.450 22 D N 0.598 121.002 120.400 0.006 0.000 2.144 22 D HA -0.145 4.496 4.640 0.001 0.000 0.199 22 D C 2.216 178.544 176.300 0.047 0.000 0.984 22 D CA 0.571 54.592 54.000 0.036 0.000 0.834 22 D CB -0.711 40.128 40.800 0.065 0.000 0.955 22 D HN 0.295 nan 8.370 nan 0.000 0.465 23 I N 0.133 120.696 120.570 -0.011 0.000 2.163 23 I HA -0.177 3.994 4.170 0.001 0.000 0.240 23 I C 2.946 178.994 176.117 -0.114 0.000 1.081 23 I CA 0.773 61.999 61.300 -0.124 0.000 1.353 23 I CB -0.274 37.486 38.000 -0.401 0.000 1.054 23 I HN -0.058 nan 8.210 nan 0.000 0.407 24 R N 0.433 120.871 120.500 -0.103 0.000 2.096 24 R HA -0.226 4.115 4.340 0.001 0.000 0.235 24 R C 2.486 178.750 176.300 -0.059 0.000 1.127 24 R CA 1.896 57.947 56.100 -0.081 0.000 0.968 24 R CB -0.236 30.026 30.300 -0.064 0.000 0.861 24 R HN 0.278 nan 8.270 nan 0.000 0.440 25 Q N 0.592 120.372 119.800 -0.033 0.000 2.084 25 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 25 Q C 2.093 178.075 176.000 -0.029 0.000 0.978 25 Q CA 1.979 57.768 55.803 -0.023 0.000 0.844 25 Q CB -0.350 28.388 28.738 0.000 0.000 0.898 25 Q HN 0.585 nan 8.270 nan 0.000 0.426 26 R N -0.694 119.806 120.500 0.001 0.000 2.092 26 R HA 0.021 4.362 4.340 0.001 0.000 0.231 26 R C 2.398 178.597 176.300 -0.168 0.000 1.119 26 R CA 1.663 57.756 56.100 -0.011 0.000 0.970 26 R CB -0.357 30.022 30.300 0.132 0.000 0.864 26 R HN 0.557 nan 8.270 nan 0.000 0.440 27 I N 0.827 121.299 120.570 -0.162 0.000 2.252 27 I HA -0.267 3.904 4.170 0.001 0.000 0.245 27 I C 2.150 178.111 176.117 -0.261 0.000 1.102 27 I CA 0.985 62.100 61.300 -0.308 0.000 1.385 27 I CB -0.154 37.746 38.000 -0.167 0.000 1.064 27 I HN 0.208 nan 8.210 nan 0.000 0.414 28 L N 0.473 121.605 121.223 -0.153 0.000 2.046 28 L HA -0.230 4.110 4.340 0.001 0.000 0.208 28 L C 2.845 179.640 176.870 -0.125 0.000 1.077 28 L CA 1.569 56.339 54.840 -0.117 0.000 0.747 28 L CB -0.719 41.296 42.059 -0.072 0.000 0.896 28 L HN 0.241 nan 8.230 nan 0.000 0.432 29 E N -0.188 119.939 120.200 -0.123 0.000 2.070 29 E HA -0.255 4.096 4.350 0.001 0.000 0.197 29 E C 2.111 178.627 176.600 -0.140 0.000 1.004 29 E CA 1.680 58.019 56.400 -0.102 0.000 0.805 29 E CB -0.564 29.092 29.700 -0.074 0.000 0.744 29 E HN 0.396 nan 8.360 nan 0.000 0.451 30 V N 0.107 119.873 119.914 -0.248 0.000 2.488 30 V HA -0.113 4.008 4.120 0.001 0.000 0.246 30 V C 2.713 178.645 176.094 -0.271 0.000 1.046 30 V CA 2.596 64.721 62.300 -0.292 0.000 1.053 30 V CB -0.360 31.145 31.823 -0.530 0.000 0.679 30 V HN 0.576 nan 8.190 nan 0.000 0.458 31 Q N 0.745 120.393 119.800 -0.252 0.000 2.096 31 Q HA -0.266 4.075 4.340 0.001 0.000 0.208 31 Q C 1.714 177.644 176.000 -0.117 0.000 0.993 31 Q CA 2.887 58.586 55.803 -0.174 0.000 0.862 31 Q CB -0.571 28.094 28.738 -0.122 0.000 0.915 31 Q HN 0.715 nan 8.270 nan 0.000 0.416 32 D N -0.778 119.564 120.400 -0.096 0.000 2.103 32 D HA -0.136 4.505 4.640 0.001 0.000 0.199 32 D C 1.757 178.029 176.300 -0.048 0.000 0.978 32 D CA 1.628 55.594 54.000 -0.056 0.000 0.829 32 D CB -0.426 40.346 40.800 -0.045 0.000 0.981 32 D HN 0.237 nan 8.370 nan 0.000 0.464 33 K N 0.646 121.009 120.400 -0.062 0.000 2.057 33 K HA 0.036 4.356 4.320 0.001 0.000 0.206 33 K C 1.972 178.546 176.600 -0.044 0.000 1.050 33 K CA 1.288 57.552 56.287 -0.038 0.000 0.935 33 K CB -0.459 32.024 32.500 -0.028 0.000 0.715 33 K HN 0.217 nan 8.250 nan 0.000 0.439 34 A N -1.527 121.223 122.820 -0.116 0.000 2.044 34 A HA 0.458 4.779 4.320 0.001 0.000 0.213 34 A C 1.957 179.520 177.584 -0.035 0.000 1.169 34 A CA 1.132 53.076 52.037 -0.156 0.000 0.724 34 A CB -0.253 18.459 19.000 -0.479 0.000 0.840 34 A HN 1.301 nan 8.150 nan 0.000 0.463 35 G N -1.903 106.877 108.800 -0.033 0.000 2.175 35 G HA2 -0.188 3.773 3.960 0.001 0.000 0.244 35 G HA3 -0.188 3.773 3.960 0.001 0.000 0.244 35 G C 0.119 175.133 174.900 0.189 0.000 0.982 35 G CA 0.611 45.760 45.100 0.082 0.000 0.641 35 G HN 1.688 nan 8.290 nan 0.000 0.527 36 F N -2.308 117.610 119.950 -0.053 0.000 2.817 36 F HA 0.745 5.272 4.527 0.001 0.000 0.317 36 F C -0.926 174.849 175.800 -0.041 0.000 1.168 36 F CA -1.774 56.195 58.000 -0.052 0.000 0.911 36 F CB 1.078 40.031 39.000 -0.078 0.000 1.337 36 F HN 0.240 nan 8.300 nan 0.000 0.464 37 V N 2.305 122.251 119.914 0.053 0.000 2.357 37 V HA 0.469 4.589 4.120 0.001 0.000 0.284 37 V C -2.326 173.916 176.094 0.247 0.000 1.018 37 V CA -1.987 60.297 62.300 -0.027 0.000 0.841 37 V CB 1.187 33.023 31.823 0.023 0.000 0.991 37 V HN 0.577 nan 8.190 nan 0.000 0.437 38 P HA 0.109 nan 4.420 nan 0.000 0.266 38 P C 0.576 178.253 177.300 0.629 0.000 1.195 38 P CA 0.074 63.568 63.100 0.656 0.000 0.768 38 P CB 0.534 32.718 31.700 0.807 0.000 0.838 39 N N 1.468 120.537 118.700 0.615 0.000 2.364 39 N HA -0.106 4.634 4.740 0.001 0.000 0.183 39 N C 1.695 177.327 175.510 0.204 0.000 1.022 39 N CA 0.537 53.823 53.050 0.394 0.000 0.883 39 N CB -0.630 38.083 38.487 0.376 0.000 0.965 39 N HN 0.180 nan 8.380 nan 0.000 0.438 40 V N 0.400 120.373 119.914 0.098 0.000 2.392 40 V HA -0.244 3.877 4.120 0.001 0.000 0.249 40 V C 1.657 177.766 176.094 0.025 0.000 1.059 40 V CA 1.584 63.768 62.300 -0.194 0.000 1.051 40 V CB -0.485 31.173 31.823 -0.275 0.000 0.658 40 V HN 0.058 nan 8.190 nan 0.000 0.455 41 F N -0.231 119.883 119.950 0.274 0.000 2.113 41 F HA -0.087 4.441 4.527 0.002 0.000 0.297 41 F C 2.129 178.155 175.800 0.377 0.000 1.103 41 F CA 1.942 60.162 58.000 0.367 0.000 1.248 41 F CB -0.539 38.567 39.000 0.178 0.000 0.999 41 F HN 0.109 nan 8.300 nan 0.000 0.475 42 L N -0.439 121.028 121.223 0.407 0.000 2.056 42 L HA -0.179 4.161 4.340 0.001 0.000 0.207 42 L C 2.663 179.642 176.870 0.181 0.000 1.078 42 L CA 1.813 56.797 54.840 0.240 0.000 0.749 42 L CB -1.204 40.969 42.059 0.191 0.000 0.901 42 L HN 0.289 nan 8.230 nan 0.000 0.433 43 T N -2.264 112.375 114.554 0.141 0.000 2.904 43 T HA -0.080 4.271 4.350 0.001 0.000 0.267 43 T C 1.737 176.478 174.700 0.069 0.000 1.059 43 T CA 0.780 62.921 62.100 0.069 0.000 1.137 43 T CB -0.363 68.502 68.868 -0.006 0.000 0.879 43 T HN 0.230 nan 8.240 nan 0.000 0.467 44 L N 0.575 121.855 121.223 0.095 0.000 2.492 44 L HA 0.351 4.692 4.340 0.001 0.000 0.223 44 L C 2.987 180.033 176.870 0.294 0.000 1.132 44 L CA 0.513 55.416 54.840 0.105 0.000 0.850 44 L CB -0.545 41.474 42.059 -0.067 0.000 0.966 44 L HN 0.349 nan 8.230 nan 0.000 0.454 45 A N -0.695 122.306 122.820 0.300 0.000 2.209 45 A HA -0.211 4.109 4.320 0.001 0.000 0.212 45 A C 1.940 179.561 177.584 0.061 0.000 1.158 45 A CA 0.833 52.903 52.037 0.055 0.000 0.742 45 A CB -0.752 18.153 19.000 -0.158 0.000 0.790 45 A HN 0.462 nan 8.150 nan 0.000 0.472 46 H N 0.280 119.364 119.070 0.023 0.000 2.422 46 H HA 0.007 4.564 4.556 0.001 0.000 0.298 46 H C 0.336 175.664 175.328 0.000 0.000 1.098 46 H CA 1.393 57.446 56.048 0.009 0.000 1.315 46 H CB 0.146 29.912 29.762 0.007 0.000 1.382 46 H HN 0.165 nan 8.280 nan 0.000 0.523 47 R N 0.538 121.039 120.500 0.002 0.000 2.402 47 R HA 0.167 4.508 4.340 0.001 0.000 0.290 47 R C -2.174 174.157 176.300 0.052 0.000 1.321 47 R CA -2.061 54.014 56.100 -0.041 0.000 1.283 47 R CB 0.648 30.938 30.300 -0.017 0.000 1.111 47 R HN 0.308 nan 8.270 nan 0.000 0.578 48 P HA -0.204 nan 4.420 nan 0.000 0.217 48 P C 0.620 178.013 177.300 0.154 0.000 1.158 48 P CA 1.377 64.508 63.100 0.052 0.000 0.887 48 P CB 0.427 32.119 31.700 -0.012 0.000 0.792 49 D N -1.063 119.400 120.400 0.105 0.000 2.219 49 D HA -0.126 4.515 4.640 0.001 0.000 0.205 49 D C 1.847 178.245 176.300 0.162 0.000 0.970 49 D CA 0.979 55.053 54.000 0.123 0.000 0.851 49 D CB -0.321 40.523 40.800 0.073 0.000 0.943 49 D HN 0.391 nan 8.370 nan 0.000 0.488 50 E N -0.490 119.805 120.200 0.159 0.000 2.122 50 E HA -0.074 4.277 4.350 0.001 0.000 0.190 50 E C 1.814 178.556 176.600 0.236 0.000 0.977 50 E CA 0.011 56.504 56.400 0.155 0.000 0.820 50 E CB -0.144 29.604 29.700 0.079 0.000 0.770 50 E HN 0.200 nan 8.360 nan 0.000 0.462 51 F N 2.622 122.653 119.950 0.136 0.000 2.065 51 F HA -0.251 4.276 4.527 0.001 0.000 0.298 51 F C 2.258 178.299 175.800 0.401 0.000 1.112 51 F CA 1.761 59.925 58.000 0.273 0.000 1.212 51 F CB -0.006 39.141 39.000 0.246 0.000 0.975 51 F HN -0.202 nan 8.300 nan 0.000 0.476 52 R N 0.073 120.912 120.500 0.566 0.000 2.083 52 R HA -0.176 4.165 4.340 0.001 0.000 0.237 52 R C 2.431 178.895 176.300 0.273 0.000 1.137 52 R CA 1.505 57.856 56.100 0.418 0.000 0.951 52 R CB -0.966 29.517 30.300 0.306 0.000 0.851 52 R HN 0.444 nan 8.270 nan 0.000 0.434 53 A N 0.419 123.376 122.820 0.228 0.000 1.929 53 A HA -0.138 4.183 4.320 0.001 0.000 0.216 53 A C 1.940 179.644 177.584 0.200 0.000 1.176 53 A CA 0.745 52.892 52.037 0.182 0.000 0.628 53 A CB -0.550 18.549 19.000 0.164 0.000 0.816 53 A HN 0.338 nan 8.150 nan 0.000 0.444 54 F N -0.176 119.781 119.950 0.011 0.000 2.069 54 F HA -0.199 4.329 4.527 0.001 0.000 0.298 54 F C 1.889 177.555 175.800 -0.223 0.000 1.113 54 F CA 2.085 60.013 58.000 -0.120 0.000 1.214 54 F CB -0.329 38.404 39.000 -0.445 0.000 0.978 54 F HN 0.225 nan 8.300 nan 0.000 0.474 55 F N 0.277 120.313 119.950 0.143 0.000 2.259 55 F HA -0.016 4.512 4.527 0.002 0.000 0.298 55 F C 2.517 178.335 175.800 0.030 0.000 1.088 55 F CA 0.964 58.976 58.000 0.020 0.000 1.358 55 F CB -1.423 37.508 39.000 -0.114 0.000 1.040 55 F HN 0.062 nan 8.300 nan 0.000 0.505 56 A N -0.677 122.244 122.820 0.169 0.000 1.908 56 A HA -0.257 4.064 4.320 0.001 0.000 0.218 56 A C 2.075 179.641 177.584 -0.031 0.000 1.181 56 A CA 1.593 53.675 52.037 0.076 0.000 0.627 56 A CB -1.340 17.696 19.000 0.060 0.000 0.818 56 A HN 0.398 nan 8.150 nan 0.000 0.445 57 Y N -0.239 119.944 120.300 -0.196 0.000 2.163 57 Y HA -0.218 4.332 4.550 0.001 0.000 0.288 57 Y C 2.511 177.994 175.900 -0.694 0.000 1.136 57 Y CA 1.771 59.636 58.100 -0.392 0.000 1.147 57 Y CB -0.727 37.498 38.460 -0.392 0.000 0.987 57 Y HN 0.620 nan 8.280 nan 0.000 0.509 58 H N -0.018 118.581 119.070 -0.786 0.000 2.319 58 H HA -0.176 4.381 4.556 0.001 0.000 0.297 58 H C 1.357 176.532 175.328 -0.256 0.000 1.097 58 H CA 2.133 57.707 56.048 -0.791 0.000 1.285 58 H CB -0.106 29.368 29.762 -0.479 0.000 1.368 58 H HN 0.335 nan 8.280 nan 0.000 0.495 59 D N 0.555 120.938 120.400 -0.028 0.000 2.117 59 D HA -0.070 4.571 4.640 0.001 0.000 0.198 59 D C 2.292 178.546 176.300 -0.078 0.000 0.982 59 D CA 1.200 55.208 54.000 0.014 0.000 0.828 59 D CB -0.593 40.277 40.800 0.116 0.000 0.967 59 D HN 0.487 nan 8.370 nan 0.000 0.464 60 A N 0.380 123.138 122.820 -0.102 0.000 2.024 60 A HA -0.071 4.249 4.320 0.001 0.000 0.220 60 A C 1.408 178.943 177.584 -0.082 0.000 1.164 60 A CA 0.815 52.793 52.037 -0.098 0.000 0.643 60 A CB -0.358 18.553 19.000 -0.148 0.000 0.806 60 A HN 0.167 nan 8.150 nan 0.000 0.451 64 K N 1.148 121.532 120.400 -0.027 0.000 2.276 64 K HA 0.193 4.513 4.320 0.001 0.000 0.259 64 K C -0.524 176.062 176.600 -0.024 0.000 1.001 64 K CA -0.201 56.070 56.287 -0.027 0.000 0.927 64 K CB 0.751 33.232 32.500 -0.032 0.000 0.969 64 K HN -0.140 nan 8.250 nan 0.000 0.490 65 D N -0.224 120.161 120.400 -0.025 0.000 2.304 65 D HA 0.487 5.128 4.640 0.001 0.000 0.250 65 D C 0.196 176.484 176.300 -0.020 0.000 1.107 65 D CA 0.235 54.221 54.000 -0.023 0.000 0.885 65 D CB 1.395 42.181 40.800 -0.024 0.000 1.192 65 D HN 0.707 nan 8.370 nan 0.000 0.436 66 G N -0.618 108.175 108.800 -0.012 0.000 2.554 66 G HA2 0.493 4.453 3.960 0.001 0.000 0.306 66 G HA3 0.493 4.453 3.960 0.001 0.000 0.306 66 G C 0.742 175.651 174.900 0.015 0.000 1.320 66 G CA -0.118 44.983 45.100 0.002 0.000 0.800 66 G HN 0.624 nan 8.290 nan 0.000 0.481 67 G N -1.014 107.811 108.800 0.043 0.000 2.712 67 G HA2 0.311 4.272 3.960 0.001 0.000 0.212 67 G HA3 0.311 4.272 3.960 0.001 0.000 0.212 67 G C 0.612 175.569 174.900 0.094 0.000 1.142 67 G CA 0.246 45.384 45.100 0.063 0.000 0.789 67 G HN 0.449 nan 8.290 nan 0.000 0.535 68 L N 1.939 123.220 121.223 0.096 0.000 2.307 68 L HA 0.381 4.722 4.340 0.001 0.000 0.282 68 L C 0.846 177.742 176.870 0.044 0.000 1.051 68 L CA -0.905 53.998 54.840 0.105 0.000 0.804 68 L CB 1.545 43.666 42.059 0.103 0.000 1.197 68 L HN 0.034 nan 8.230 nan 0.000 0.431 69 T N -1.312 113.263 114.554 0.034 0.000 2.860 69 T HA 0.068 4.418 4.350 0.001 0.000 0.299 69 T C 1.267 175.948 174.700 -0.032 0.000 1.045 69 T CA -0.722 61.371 62.100 -0.011 0.000 1.071 69 T CB 1.426 70.291 68.868 -0.006 0.000 0.985 69 T HN 0.450 nan 8.240 nan 0.000 0.537 70 K N 1.937 122.263 120.400 -0.123 0.000 2.113 70 K HA -0.053 4.267 4.320 0.001 0.000 0.208 70 K C 2.586 179.180 176.600 -0.009 0.000 1.047 70 K CA 1.664 57.827 56.287 -0.206 0.000 0.928 70 K CB -1.372 30.711 32.500 -0.694 0.000 0.716 70 K HN 0.875 nan 8.250 nan 0.000 0.446 71 G N 0.411 109.236 108.800 0.042 0.000 2.421 71 G HA2 -0.211 3.750 3.960 0.001 0.000 0.217 71 G HA3 -0.211 3.750 3.960 0.001 0.000 0.217 71 G C 1.450 176.415 174.900 0.109 0.000 1.143 71 G CA 0.641 45.852 45.100 0.184 0.000 0.784 71 G HN 0.547 nan 8.290 nan 0.000 0.541 72 E N 0.169 120.409 120.200 0.068 0.000 2.106 72 E HA -0.049 4.302 4.350 0.001 0.000 0.192 72 E C 2.758 179.375 176.600 0.029 0.000 0.984 72 E CA 0.428 56.862 56.400 0.056 0.000 0.806 72 E CB -0.017 29.730 29.700 0.079 0.000 0.750 72 E HN 0.338 nan 8.360 nan 0.000 0.458 73 R N 0.945 121.462 120.500 0.028 0.000 2.073 73 R HA -0.066 4.275 4.340 0.001 0.000 0.234 73 R C 1.108 177.371 176.300 -0.062 0.000 1.134 73 R CA 0.736 56.833 56.100 -0.006 0.000 0.952 73 R CB -0.197 30.111 30.300 0.013 0.000 0.850 73 R HN 0.108 nan 8.270 nan 0.000 0.433 77 V N 1.477 121.196 119.914 -0.325 0.000 2.295 77 V HA -0.235 3.885 4.120 0.001 0.000 0.246 77 V C 2.299 178.207 176.094 -0.310 0.000 1.049 77 V CA 2.282 64.281 62.300 -0.502 0.000 1.024 77 V CB -0.426 30.794 31.823 -1.005 0.000 0.648 77 V HN 0.269 nan 8.190 nan 0.000 0.447 78 V N 0.239 120.023 119.914 -0.217 0.000 2.295 78 V HA -0.234 3.886 4.120 0.001 0.000 0.246 78 V C 2.688 178.711 176.094 -0.119 0.000 1.049 78 V CA 2.050 64.271 62.300 -0.131 0.000 1.024 78 V CB -1.101 30.672 31.823 -0.083 0.000 0.648 78 V HN 0.557 nan 8.190 nan 0.000 0.447 79 A N 0.747 123.481 122.820 -0.144 0.000 1.898 79 A HA -0.205 4.116 4.320 0.001 0.000 0.216 79 A C 2.493 179.975 177.584 -0.171 0.000 1.181 79 A CA 2.449 54.383 52.037 -0.172 0.000 0.620 79 A CB -0.939 17.876 19.000 -0.308 0.000 0.819 79 A HN 0.636 nan 8.150 nan 0.000 0.442 80 T N -3.085 111.366 114.554 -0.171 0.000 2.857 80 T HA -0.066 4.284 4.350 0.001 0.000 0.266 80 T C 1.988 176.634 174.700 -0.089 0.000 1.048 80 T CA 1.648 63.667 62.100 -0.136 0.000 1.139 80 T CB -0.508 68.285 68.868 -0.126 0.000 0.874 80 T HN 0.256 nan 8.240 nan 0.000 0.455 81 S N 1.907 117.557 115.700 -0.084 0.000 2.383 81 S HA 0.139 4.610 4.470 0.001 0.000 0.227 81 S C 2.607 177.185 174.600 -0.037 0.000 1.026 81 S CA 0.872 59.047 58.200 -0.043 0.000 0.981 81 S CB -0.772 62.407 63.200 -0.034 0.000 0.818 81 S HN 0.762 nan 8.310 nan 0.000 0.472 82 A N 1.745 124.536 122.820 -0.048 0.000 1.902 82 A HA 0.081 4.401 4.320 0.001 0.000 0.217 82 A C 2.374 179.943 177.584 -0.024 0.000 1.181 82 A CA 1.677 53.696 52.037 -0.030 0.000 0.623 82 A CB -1.108 17.878 19.000 -0.023 0.000 0.818 82 A HN 0.514 nan 8.150 nan 0.000 0.443 83 A N 0.214 123.010 122.820 -0.040 0.000 1.940 83 A HA -0.189 4.132 4.320 0.001 0.000 0.219 83 A C 1.670 179.237 177.584 -0.029 0.000 1.176 83 A CA 1.769 53.784 52.037 -0.037 0.000 0.631 83 A CB -0.497 18.466 19.000 -0.062 0.000 0.814 83 A HN 0.539 nan 8.150 nan 0.000 0.446 84 N N -0.171 118.510 118.700 -0.030 0.000 2.322 84 N HA 0.050 4.791 4.740 0.001 0.000 0.194 84 N C -0.471 175.033 175.510 -0.009 0.000 1.126 84 N CA 0.296 53.333 53.050 -0.022 0.000 0.845 84 N CB 0.055 38.527 38.487 -0.026 0.000 0.976 84 N HN 0.550 nan 8.380 nan 0.000 0.475 85 Q N -0.316 119.480 119.800 -0.007 0.000 2.439 85 Q HA -0.205 4.136 4.340 0.001 0.000 0.325 85 Q C -0.660 175.348 176.000 0.013 0.000 1.372 85 Q CA 0.339 56.144 55.803 0.002 0.000 0.909 85 Q CB -2.080 26.661 28.738 0.004 0.000 1.167 85 Q HN 0.352 nan 8.270 nan 0.000 0.418 86 C N 1.025 120.335 119.300 0.016 0.000 2.168 86 C HA 0.278 4.738 4.460 0.001 0.000 0.333 86 C C 1.800 176.818 174.990 0.047 0.000 1.106 86 C CA -0.672 58.372 59.018 0.043 0.000 1.574 86 C CB -0.615 27.160 27.740 0.058 0.000 2.055 86 C HN 0.714 nan 8.230 nan 0.000 0.473 87 L N 5.815 127.071 121.223 0.054 0.000 2.013 87 L HA -0.122 4.219 4.340 0.001 0.000 0.212 87 L C 1.882 178.764 176.870 0.021 0.000 1.073 87 L CA 2.352 57.216 54.840 0.039 0.000 0.753 87 L CB -1.259 40.844 42.059 0.074 0.000 0.890 87 L HN 0.838 nan 8.230 nan 0.000 0.432 88 Y N -0.553 119.748 120.300 0.001 0.000 2.070 88 Y HA -0.339 4.212 4.550 0.001 0.000 0.280 88 Y C 2.680 178.552 175.900 -0.046 0.000 1.148 88 Y CA 2.358 60.455 58.100 -0.004 0.000 1.125 88 Y CB -0.774 37.706 38.460 0.033 0.000 0.975 88 Y HN 0.307 nan 8.280 nan 0.000 0.492 89 C N -1.062 118.349 119.300 0.186 0.000 2.435 89 C HA -0.097 4.364 4.460 0.001 0.000 0.279 89 C C 2.791 177.788 174.990 0.012 0.000 1.321 89 C CA 0.781 59.921 59.018 0.203 0.000 1.752 89 C CB -1.158 26.767 27.740 0.308 0.000 1.959 89 C HN 0.516 nan 8.230 nan 0.000 0.500 90 V N 0.677 120.556 119.914 -0.058 0.000 2.261 90 V HA -0.196 3.925 4.120 0.001 0.000 0.246 90 V C 2.459 178.429 176.094 -0.207 0.000 1.047 90 V CA 2.168 64.404 62.300 -0.106 0.000 1.015 90 V CB -0.689 31.084 31.823 -0.083 0.000 0.642 90 V HN 0.432 nan 8.190 nan 0.000 0.446 91 V N 0.102 119.823 119.914 -0.321 0.000 2.295 91 V HA -0.243 3.878 4.120 0.001 0.000 0.246 91 V C 2.650 178.386 176.094 -0.596 0.000 1.049 91 V CA 2.059 64.059 62.300 -0.500 0.000 1.024 91 V CB -1.081 30.302 31.823 -0.733 0.000 0.648 91 V HN 0.560 nan 8.190 nan 0.000 0.447 92 A N -0.939 121.371 122.820 -0.850 0.000 1.855 92 A HA -0.220 4.100 4.320 0.001 0.000 0.215 92 A C 2.099 179.097 177.584 -0.977 0.000 1.191 92 A CA 1.706 52.860 52.037 -1.470 0.000 0.613 92 A CB -0.759 17.203 19.000 -1.730 0.000 0.829 92 A HN 0.671 nan 8.150 nan 0.000 0.442 93 H N -0.800 117.987 119.070 -0.471 0.000 2.529 93 H HA -0.007 4.550 4.556 0.001 0.000 0.277 93 H C 2.348 177.539 175.328 -0.227 0.000 0.999 93 H CA 0.812 56.689 56.048 -0.286 0.000 1.256 93 H CB -0.297 29.320 29.762 -0.242 0.000 1.402 93 H HN 0.533 nan 8.280 nan 0.000 0.566 94 G N 0.981 109.694 108.800 -0.146 0.000 2.421 94 G HA2 -0.244 3.717 3.960 0.001 0.000 0.216 94 G HA3 -0.244 3.717 3.960 0.001 0.000 0.216 94 G C 1.992 176.831 174.900 -0.101 0.000 1.171 94 G CA 1.047 46.078 45.100 -0.116 0.000 0.775 94 G HN 0.452 nan 8.290 nan 0.000 0.543 95 A N 0.878 123.621 122.820 -0.128 0.000 1.877 95 A HA 0.024 4.345 4.320 0.001 0.000 0.216 95 A C 2.405 179.952 177.584 -0.062 0.000 1.186 95 A CA 1.386 53.400 52.037 -0.039 0.000 0.620 95 A CB -0.381 18.677 19.000 0.096 0.000 0.822 95 A HN 0.384 nan 8.150 nan 0.000 0.443 96 I N -0.691 119.801 120.570 -0.130 0.000 2.361 96 I HA -0.208 3.963 4.170 0.001 0.000 0.251 96 I C 2.416 178.362 176.117 -0.284 0.000 1.133 96 I CA 1.112 62.261 61.300 -0.253 0.000 1.413 96 I CB -0.335 37.521 38.000 -0.241 0.000 1.073 96 I HN 0.403 nan 8.210 nan 0.000 0.424 97 L N 1.144 122.306 121.223 -0.102 0.000 2.056 97 L HA -0.133 4.208 4.340 0.001 0.000 0.207 97 L C 2.580 179.455 176.870 0.009 0.000 1.078 97 L CA 1.717 56.555 54.840 -0.004 0.000 0.749 97 L CB -0.631 41.431 42.059 0.006 0.000 0.901 97 L HN 0.050 nan 8.230 nan 0.000 0.433 98 R N -0.621 119.869 120.500 -0.017 0.000 2.096 98 R HA -0.114 4.227 4.340 0.001 0.000 0.235 98 R C 2.114 178.423 176.300 0.015 0.000 1.127 98 R CA 1.415 57.519 56.100 0.007 0.000 0.968 98 R CB -0.338 29.964 30.300 0.003 0.000 0.861 98 R HN 0.353 nan 8.270 nan 0.000 0.440 99 I N 0.005 120.557 120.570 -0.030 0.000 2.110 99 I HA -0.272 3.898 4.170 0.001 0.000 0.236 99 I C 2.208 178.382 176.117 0.094 0.000 1.068 99 I CA 1.588 62.880 61.300 -0.014 0.000 1.333 99 I CB -1.356 36.576 38.000 -0.112 0.000 1.054 99 I HN 0.075 nan 8.210 nan 0.000 0.402 100 Y N 1.507 121.839 120.300 0.053 0.000 2.114 100 Y HA -0.199 4.352 4.550 0.001 0.000 0.282 100 Y C 2.625 178.548 175.900 0.038 0.000 1.165 100 Y CA 0.955 59.083 58.100 0.047 0.000 1.148 100 Y CB -0.955 37.535 38.460 0.049 0.000 0.972 100 Y HN 0.294 nan 8.280 nan 0.000 0.504 101 E N 0.119 120.434 120.200 0.192 0.000 2.371 101 E HA -0.076 4.275 4.350 0.001 0.000 0.194 101 E C 0.457 177.108 176.600 0.084 0.000 1.012 101 E CA 0.397 56.867 56.400 0.116 0.000 0.860 101 E CB -0.131 29.623 29.700 0.090 0.000 0.811 101 E HN 0.421 nan 8.360 nan 0.000 0.502 102 K N 0.507 120.956 120.400 0.082 0.000 3.071 102 K HA -0.203 4.118 4.320 0.001 0.000 0.265 102 K C -0.380 176.248 176.600 0.047 0.000 1.060 102 K CA 0.649 56.972 56.287 0.060 0.000 0.767 102 K CB -1.389 31.146 32.500 0.059 0.000 1.241 102 K HN 0.012 nan 8.250 nan 0.000 0.486 103 K N -0.241 120.186 120.400 0.044 0.000 2.604 103 K HA 0.185 4.506 4.320 0.001 0.000 0.247 103 K C -2.148 174.470 176.600 0.030 0.000 0.956 103 K CA -2.026 54.282 56.287 0.035 0.000 0.896 103 K CB 1.745 34.267 32.500 0.037 0.000 1.131 103 K HN -0.259 nan 8.250 nan 0.000 0.440 104 P HA -0.041 nan 4.420 nan 0.000 0.225 104 P C 0.554 177.866 177.300 0.019 0.000 1.156 104 P CA 0.690 63.804 63.100 0.023 0.000 0.787 104 P CB 0.349 32.063 31.700 0.023 0.000 0.802 105 L N -1.790 119.445 121.223 0.019 0.000 2.416 105 L HA 0.044 4.385 4.340 0.001 0.000 0.216 105 L C 2.337 179.218 176.870 0.017 0.000 1.098 105 L CA 0.314 55.165 54.840 0.017 0.000 0.840 105 L CB -0.859 41.210 42.059 0.017 0.000 0.981 105 L HN -0.159 nan 8.230 nan 0.000 0.462 106 V N 0.899 120.825 119.914 0.020 0.000 2.332 106 V HA -0.312 3.809 4.120 0.001 0.000 0.248 106 V C 2.724 178.829 176.094 0.019 0.000 1.055 106 V CA 2.097 64.411 62.300 0.023 0.000 1.038 106 V CB -0.145 31.697 31.823 0.030 0.000 0.651 106 V HN 0.449 nan 8.190 nan 0.000 0.450 107 A N -0.577 122.248 122.820 0.009 0.000 1.972 107 A HA -0.233 4.088 4.320 0.001 0.000 0.219 107 A C 1.868 179.448 177.584 -0.007 0.000 1.169 107 A CA 2.056 54.090 52.037 -0.006 0.000 0.635 107 A CB -0.678 18.309 19.000 -0.023 0.000 0.810 107 A HN 0.639 nan 8.150 nan 0.000 0.446 108 D N -0.390 120.010 120.400 -0.001 0.000 2.117 108 D HA -0.115 4.526 4.640 0.001 0.000 0.198 108 D C 2.239 178.546 176.300 0.012 0.000 0.982 108 D CA 1.461 55.462 54.000 0.002 0.000 0.828 108 D CB -0.417 40.387 40.800 0.007 0.000 0.967 108 D HN 0.627 nan 8.370 nan 0.000 0.464 109 Q N 0.163 119.974 119.800 0.017 0.000 2.050 109 Q HA -0.084 4.257 4.340 0.001 0.000 0.202 109 Q C 2.350 178.378 176.000 0.047 0.000 0.980 109 Q CA 0.918 56.736 55.803 0.025 0.000 0.840 109 Q CB -0.098 28.653 28.738 0.023 0.000 0.898 109 Q HN 0.128 nan 8.270 nan 0.000 0.424 110 V N 0.991 120.936 119.914 0.052 0.000 2.392 110 V HA -0.285 3.836 4.120 0.001 0.000 0.249 110 V C 2.176 178.308 176.094 0.064 0.000 1.059 110 V CA 1.867 64.217 62.300 0.082 0.000 1.051 110 V CB -0.875 30.975 31.823 0.044 0.000 0.658 110 V HN 0.423 nan 8.190 nan 0.000 0.455 111 A N -0.864 121.970 122.820 0.023 0.000 2.014 111 A HA -0.048 4.272 4.320 0.001 0.000 0.218 111 A C 2.271 179.868 177.584 0.023 0.000 1.163 111 A CA 1.638 53.679 52.037 0.006 0.000 0.652 111 A CB -0.241 18.748 19.000 -0.019 0.000 0.808 111 A HN 0.357 nan 8.150 nan 0.000 0.449 112 V N -0.390 119.543 119.914 0.031 0.000 2.575 112 V HA 0.078 4.199 4.120 0.001 0.000 0.242 112 V C 0.577 176.696 176.094 0.041 0.000 1.045 112 V CA 1.483 63.800 62.300 0.028 0.000 1.065 112 V CB -0.374 31.460 31.823 0.017 0.000 0.717 112 V HN 0.678 nan 8.190 nan 0.000 0.467 113 N N -0.667 118.064 118.700 0.052 0.000 3.151 113 N HA 0.059 4.800 4.740 0.001 0.000 0.219 113 N C 0.080 175.597 175.510 0.012 0.000 1.434 113 N CA -0.464 52.607 53.050 0.034 0.000 0.767 113 N CB 0.200 38.676 38.487 -0.018 0.000 1.564 113 N HN 0.318 nan 8.380 nan 0.000 0.612 114 Y N 1.803 122.091 120.300 -0.019 0.000 2.569 114 Y HA 0.143 4.693 4.550 0.001 0.000 0.293 114 Y C 0.912 176.803 175.900 -0.015 0.000 1.144 114 Y CA 0.739 58.828 58.100 -0.018 0.000 1.321 114 Y CB -0.221 38.224 38.460 -0.025 0.000 0.982 114 Y HN 0.444 nan 8.280 nan 0.000 0.558 115 L N 0.106 120.846 121.223 -0.805 0.000 2.362 115 L HA -0.058 4.283 4.340 0.001 0.000 0.219 115 L C 1.530 178.245 176.870 -0.259 0.000 1.134 115 L CA 1.063 55.533 54.840 -0.617 0.000 0.807 115 L CB -0.306 41.453 42.059 -0.499 0.000 0.927 115 L HN 0.104 nan 8.230 nan 0.000 0.447 116 K N 0.068 120.370 120.400 -0.163 0.000 2.414 116 K HA 0.342 4.663 4.320 0.001 0.000 0.204 116 K C 0.394 176.971 176.600 -0.039 0.000 1.026 116 K CA -0.059 56.179 56.287 -0.080 0.000 1.108 116 K CB 0.688 33.153 32.500 -0.059 0.000 0.855 116 K HN 0.061 nan 8.250 nan 0.000 0.517 117 A N 1.230 124.035 122.820 -0.025 0.000 2.366 117 A HA 0.135 4.455 4.320 0.001 0.000 0.249 117 A C -0.174 177.417 177.584 0.011 0.000 1.084 117 A CA -0.100 51.945 52.037 0.013 0.000 0.794 117 A CB 0.213 19.245 19.000 0.053 0.000 1.034 117 A HN 0.092 nan 8.150 nan 0.000 0.491 118 D N 1.480 121.892 120.400 0.018 0.000 2.619 118 D HA 0.362 5.003 4.640 0.001 0.000 0.224 118 D C -0.152 176.164 176.300 0.027 0.000 1.133 118 D CA 0.618 54.629 54.000 0.018 0.000 1.017 118 D CB -0.368 40.442 40.800 0.018 0.000 1.077 118 D HN 0.516 nan 8.370 nan 0.000 0.503 119 I N -2.199 118.388 120.570 0.029 0.000 2.802 119 I HA 0.597 4.767 4.170 0.001 0.000 0.298 119 I C -2.782 173.356 176.117 0.034 0.000 1.176 119 I CA -2.434 58.889 61.300 0.038 0.000 1.025 119 I CB 2.519 40.552 38.000 0.055 0.000 1.243 119 I HN -0.245 nan 8.210 nan 0.000 0.424 120 P HA 0.360 nan 4.420 nan 0.000 0.274 120 P C -2.329 174.992 177.300 0.036 0.000 1.246 120 P CA -1.498 61.624 63.100 0.037 0.000 0.795 120 P CB 0.018 31.741 31.700 0.038 0.000 1.006 121 P HA -0.162 nan 4.420 nan 0.000 0.217 121 P C 1.636 178.854 177.300 -0.137 0.000 1.148 121 P CA 1.543 64.659 63.100 0.027 0.000 0.834 121 P CB -0.034 31.766 31.700 0.166 0.000 0.783 122 R N -0.193 120.295 120.500 -0.019 0.000 2.115 122 R HA -0.130 4.211 4.340 0.001 0.000 0.230 122 R C 2.144 178.489 176.300 0.075 0.000 1.111 122 R CA 1.402 57.491 56.100 -0.017 0.000 0.976 122 R CB -0.260 30.075 30.300 0.059 0.000 0.870 122 R HN 0.256 nan 8.270 nan 0.000 0.445 123 Q N -0.528 119.312 119.800 0.067 0.000 2.137 123 Q HA -0.127 4.213 4.340 0.001 0.000 0.198 123 Q C 2.056 178.096 176.000 0.067 0.000 0.960 123 Q CA 1.004 56.864 55.803 0.095 0.000 0.847 123 Q CB -0.017 28.771 28.738 0.084 0.000 0.915 123 Q HN 0.112 nan 8.270 nan 0.000 0.448 124 R N 1.798 122.327 120.500 0.050 0.000 2.080 124 R HA -0.089 4.252 4.340 0.001 0.000 0.236 124 R C 0.740 177.079 176.300 0.064 0.000 1.137 124 R CA 1.488 57.645 56.100 0.096 0.000 0.943 124 R CB -0.978 29.343 30.300 0.036 0.000 0.846 124 R HN 0.168 nan 8.270 nan 0.000 0.431 128 D N 0.994 121.399 120.400 0.008 0.000 2.149 128 D HA -0.225 4.416 4.640 0.001 0.000 0.194 128 D C 1.644 177.933 176.300 -0.019 0.000 1.001 128 D CA 2.016 56.048 54.000 0.054 0.000 0.849 128 D CB -0.114 40.747 40.800 0.101 0.000 0.939 128 D HN 0.266 nan 8.370 nan 0.000 0.449 129 F N 1.368 121.221 119.950 -0.162 0.000 2.084 129 F HA -0.098 4.430 4.527 0.001 0.000 0.296 129 F C 2.286 177.961 175.800 -0.209 0.000 1.111 129 F CA 1.630 59.504 58.000 -0.210 0.000 1.224 129 F CB -0.533 38.305 39.000 -0.271 0.000 0.991 129 F HN -0.047 nan 8.300 nan 0.000 0.471 130 A N 0.822 123.544 122.820 -0.164 0.000 1.892 130 A HA -0.223 4.098 4.320 0.001 0.000 0.218 130 A C 2.297 179.706 177.584 -0.291 0.000 1.188 130 A CA 2.129 54.020 52.037 -0.243 0.000 0.631 130 A CB -1.433 17.468 19.000 -0.164 0.000 0.822 130 A HN 0.524 nan 8.150 nan 0.000 0.447 131 L N -1.007 120.054 121.223 -0.269 0.000 2.187 131 L HA -0.206 4.135 4.340 0.001 0.000 0.213 131 L C 2.607 179.348 176.870 -0.214 0.000 1.100 131 L CA 1.867 56.567 54.840 -0.232 0.000 0.765 131 L CB -0.305 41.624 42.059 -0.216 0.000 0.904 131 L HN 0.481 nan 8.230 nan 0.000 0.437 132 K N -0.252 119.982 120.400 -0.277 0.000 2.076 132 K HA -0.088 4.232 4.320 0.001 0.000 0.204 132 K C 2.014 178.408 176.600 -0.343 0.000 1.051 132 K CA 0.802 56.915 56.287 -0.291 0.000 0.949 132 K CB 0.164 32.465 32.500 -0.330 0.000 0.726 132 K HN 0.041 nan 8.250 nan 0.000 0.443 133 V N 1.084 120.710 119.914 -0.480 0.000 2.490 133 V HA -0.310 3.811 4.120 0.001 0.000 0.250 133 V C 2.477 178.423 176.094 -0.247 0.000 1.061 133 V CA 1.685 63.742 62.300 -0.406 0.000 1.064 133 V CB -0.369 31.162 31.823 -0.487 0.000 0.670 133 V HN 0.584 nan 8.190 nan 0.000 0.461 134 C N 0.277 119.444 119.300 -0.222 0.000 2.496 134 C HA -0.081 4.380 4.460 0.001 0.000 0.281 134 C C 2.753 177.674 174.990 -0.115 0.000 1.250 134 C CA 0.998 59.924 59.018 -0.154 0.000 1.717 134 C CB -0.720 26.930 27.740 -0.150 0.000 2.082 134 C HN 0.434 nan 8.230 nan 0.000 0.472 135 K N 0.380 120.714 120.400 -0.109 0.000 2.356 135 K HA 0.281 4.601 4.320 0.001 0.000 0.195 135 K C 0.754 177.330 176.600 -0.039 0.000 1.037 135 K CA 0.980 57.227 56.287 -0.066 0.000 1.014 135 K CB 0.233 32.698 32.500 -0.058 0.000 0.815 135 K HN 0.512 nan 8.250 nan 0.000 0.507 136 A N 1.096 123.865 122.820 -0.084 0.000 2.843 136 A HA 0.139 4.460 4.320 0.001 0.000 0.248 136 A C 1.079 178.544 177.584 -0.198 0.000 0.904 136 A CA -0.092 51.889 52.037 -0.093 0.000 1.091 136 A CB -0.153 18.753 19.000 -0.157 0.000 1.208 136 A HN 0.097 nan 8.150 nan 0.000 0.476 137 S N 0.707 116.340 115.700 -0.111 0.000 2.420 137 S HA -0.275 4.195 4.470 0.001 0.000 0.237 137 S C 1.836 176.369 174.600 -0.111 0.000 1.023 137 S CA 1.591 59.703 58.200 -0.146 0.000 0.991 137 S CB -0.972 62.160 63.200 -0.113 0.000 0.792 137 S HN 0.878 nan 8.310 nan 0.000 0.488 138 H N 1.203 120.228 119.070 -0.076 0.000 2.489 138 H HA 0.109 4.665 4.556 -0.000 0.000 0.293 138 H C 1.254 176.560 175.328 -0.035 0.000 1.066 138 H CA 1.436 57.455 56.048 -0.048 0.000 1.305 138 H CB -0.537 29.201 29.762 -0.040 0.000 1.386 138 H HN 0.609 nan 8.280 nan 0.000 0.551 139 E N 1.109 120.966 120.200 -0.573 0.000 2.474 139 E HA 0.124 4.475 4.350 0.001 0.000 0.194 139 E C 0.243 176.735 176.600 -0.180 0.000 1.041 139 E CA -0.169 56.010 56.400 -0.367 0.000 0.874 139 E CB 0.656 30.094 29.700 -0.437 0.000 0.914 139 E HN 0.114 nan 8.360 nan 0.000 0.498 140 V N 3.731 123.549 119.914 -0.161 0.000 2.557 140 V HA -0.096 4.025 4.120 0.001 0.000 0.301 140 V C 0.203 176.321 176.094 0.039 0.000 1.026 140 V CA 0.309 62.552 62.300 -0.095 0.000 1.137 140 V CB -0.403 31.349 31.823 -0.118 0.000 0.917 140 V HN 0.381 nan 8.190 nan 0.000 0.484 141 N N 3.223 121.974 118.700 0.086 0.000 3.102 141 N HA 0.359 5.100 4.740 0.001 0.000 0.299 141 N C 0.445 176.144 175.510 0.314 0.000 1.482 141 N CA -0.916 52.236 53.050 0.169 0.000 0.785 141 N CB 0.728 39.266 38.487 0.084 0.000 1.680 141 N HN 0.193 nan 8.380 nan 0.000 0.594 142 E N -0.337 120.025 120.200 0.269 0.000 2.153 142 E HA -0.097 4.253 4.350 0.001 0.000 0.194 142 E C 1.515 178.270 176.600 0.258 0.000 0.988 142 E CA 1.455 58.036 56.400 0.303 0.000 0.811 142 E CB -0.588 29.198 29.700 0.143 0.000 0.746 142 E HN 0.682 nan 8.360 nan 0.000 0.466 143 A N 1.411 124.326 122.820 0.158 0.000 2.066 143 A HA -0.146 4.175 4.320 0.001 0.000 0.218 143 A C 1.722 179.363 177.584 0.095 0.000 1.157 143 A CA 1.172 53.274 52.037 0.109 0.000 0.670 143 A CB -0.107 18.936 19.000 0.071 0.000 0.804 143 A HN 0.051 nan 8.150 nan 0.000 0.453 144 D N -0.425 120.024 120.400 0.081 0.000 2.097 144 D HA -0.108 4.532 4.640 0.001 0.000 0.197 144 D C 1.517 177.751 176.300 -0.109 0.000 0.984 144 D CA 1.192 55.194 54.000 0.003 0.000 0.826 144 D CB -0.383 40.402 40.800 -0.025 0.000 0.973 144 D HN 0.507 nan 8.370 nan 0.000 0.460 145 F N 1.452 121.421 119.950 0.032 0.000 2.186 145 F HA -0.140 4.387 4.527 0.001 0.000 0.299 145 F C 2.751 178.534 175.800 -0.028 0.000 1.090 145 F CA 0.824 58.781 58.000 -0.071 0.000 1.307 145 F CB -0.697 38.288 39.000 -0.025 0.000 1.019 145 F HN -0.138 nan 8.300 nan 0.000 0.489 146 E N 0.255 120.567 120.200 0.186 0.000 2.106 146 E HA -0.146 4.204 4.350 0.001 0.000 0.192 146 E C 2.396 179.053 176.600 0.095 0.000 0.984 146 E CA 0.865 57.339 56.400 0.122 0.000 0.806 146 E CB -0.572 29.189 29.700 0.101 0.000 0.750 146 E HN 0.410 nan 8.360 nan 0.000 0.458 147 A N 0.459 123.331 122.820 0.087 0.000 1.902 147 A HA -0.043 4.277 4.320 0.001 0.000 0.217 147 A C 2.373 180.063 177.584 0.177 0.000 1.181 147 A CA 1.639 53.744 52.037 0.113 0.000 0.623 147 A CB -0.646 18.414 19.000 0.101 0.000 0.818 147 A HN 0.488 nan 8.150 nan 0.000 0.443 148 L N -1.119 120.156 121.223 0.087 0.000 2.017 148 L HA -0.189 4.151 4.340 0.001 0.000 0.208 148 L C 2.851 179.905 176.870 0.306 0.000 1.073 148 L CA 1.510 56.437 54.840 0.145 0.000 0.745 148 L CB -0.524 41.425 42.059 -0.183 0.000 0.894 148 L HN 0.345 nan 8.230 nan 0.000 0.432 149 R N -0.171 120.440 120.500 0.185 0.000 2.127 149 R HA -0.161 4.180 4.340 0.001 0.000 0.238 149 R C 1.996 178.351 176.300 0.092 0.000 1.134 149 R CA 0.978 57.166 56.100 0.146 0.000 0.975 149 R CB -0.254 30.108 30.300 0.103 0.000 0.865 149 R HN 0.355 nan 8.270 nan 0.000 0.447 150 E N -0.278 119.964 120.200 0.069 0.000 2.418 150 E HA -0.112 4.239 4.350 0.001 0.000 0.197 150 E C 1.147 177.658 176.600 -0.148 0.000 1.026 150 E CA 0.854 57.229 56.400 -0.041 0.000 0.862 150 E CB 0.031 29.688 29.700 -0.073 0.000 0.799 150 E HN 0.498 nan 8.360 nan 0.000 0.518 151 H N -1.155 117.959 119.070 0.074 0.000 2.586 151 H HA 0.194 4.751 4.556 0.001 0.000 0.273 151 H C 1.114 176.371 175.328 -0.118 0.000 0.997 151 H CA 0.767 56.838 56.048 0.038 0.000 1.177 151 H CB 1.145 31.006 29.762 0.165 0.000 1.471 151 H HN 0.284 nan 8.280 nan 0.000 0.538 152 G N 0.615 109.402 108.800 -0.023 0.000 2.179 152 G HA2 -0.232 3.729 3.960 0.001 0.000 0.220 152 G HA3 -0.232 3.729 3.960 0.001 0.000 0.220 152 G C -0.105 174.661 174.900 -0.222 0.000 0.990 152 G CA -0.382 44.626 45.100 -0.154 0.000 0.646 152 G HN 0.145 nan 8.290 nan 0.000 0.517 153 F N 1.803 121.772 119.950 0.033 0.000 2.378 153 F HA 0.625 5.153 4.527 0.001 0.000 0.319 153 F C 1.399 177.206 175.800 0.011 0.000 1.155 153 F CA 0.482 58.489 58.000 0.012 0.000 1.157 153 F CB 1.069 40.062 39.000 -0.013 0.000 1.252 153 F HN 0.171 nan 8.300 nan 0.000 0.550 154 T N -2.865 111.830 114.554 0.236 0.000 2.948 154 T HA 0.278 4.629 4.350 0.001 0.000 0.285 154 T C 0.413 175.199 174.700 0.145 0.000 1.019 154 T CA -0.791 61.390 62.100 0.136 0.000 1.013 154 T CB 1.361 70.279 68.868 0.083 0.000 1.117 154 T HN 0.414 nan 8.240 nan 0.000 0.533 155 D N 0.074 120.536 120.400 0.104 0.000 2.178 155 D HA -0.056 4.585 4.640 0.001 0.000 0.202 155 D C 1.966 178.356 176.300 0.150 0.000 0.974 155 D CA 0.854 54.925 54.000 0.119 0.000 0.841 155 D CB 0.041 40.859 40.800 0.030 0.000 0.953 155 D HN 0.585 nan 8.370 nan 0.000 0.478 156 E N 0.775 121.030 120.200 0.091 0.000 2.150 156 E HA -0.123 4.228 4.350 0.001 0.000 0.193 156 E C 1.429 178.105 176.600 0.127 0.000 0.985 156 E CA 0.678 57.117 56.400 0.065 0.000 0.814 156 E CB -0.093 29.590 29.700 -0.028 0.000 0.752 156 E HN 0.382 nan 8.360 nan 0.000 0.466 157 D N 0.869 121.352 120.400 0.139 0.000 2.117 157 D HA -0.100 4.540 4.640 0.001 0.000 0.198 157 D C 1.883 178.233 176.300 0.083 0.000 0.982 157 D CA 1.357 55.447 54.000 0.150 0.000 0.828 157 D CB -0.256 40.722 40.800 0.296 0.000 0.967 157 D HN 0.136 nan 8.370 nan 0.000 0.464 158 A N 1.219 124.067 122.820 0.046 0.000 1.908 158 A HA -0.192 4.129 4.320 0.001 0.000 0.218 158 A C 2.111 179.841 177.584 0.244 0.000 1.181 158 A CA 1.302 53.289 52.037 -0.082 0.000 0.627 158 A CB -1.140 17.829 19.000 -0.052 0.000 0.818 158 A HN 0.416 nan 8.150 nan 0.000 0.445 159 W N 1.462 122.846 121.300 0.140 0.000 2.355 159 W HA -0.170 4.491 4.660 0.002 0.000 0.309 159 W C 1.155 177.746 176.519 0.119 0.000 1.206 159 W CA 2.121 59.564 57.345 0.163 0.000 1.284 159 W CB -0.684 28.843 29.460 0.111 0.000 1.145 159 W HN 0.426 nan 8.180 nan 0.000 0.502 160 D N 0.581 121.259 120.400 0.463 0.000 2.133 160 D HA -0.223 4.418 4.640 0.001 0.000 0.195 160 D C 2.198 178.616 176.300 0.197 0.000 0.997 160 D CA 2.245 56.429 54.000 0.307 0.000 0.840 160 D CB -0.732 40.174 40.800 0.177 0.000 0.947 160 D HN 0.246 nan 8.370 nan 0.000 0.452 161 I N 1.098 121.757 120.570 0.149 0.000 2.127 161 I HA -0.293 3.878 4.170 0.001 0.000 0.241 161 I C 2.533 178.721 176.117 0.119 0.000 1.075 161 I CA 1.263 62.630 61.300 0.112 0.000 1.334 161 I CB -0.359 37.713 38.000 0.120 0.000 1.040 161 I HN -0.064 nan 8.210 nan 0.000 0.405 162 A N 0.796 123.725 122.820 0.182 0.000 1.917 162 A HA -0.243 4.077 4.320 0.001 0.000 0.219 162 A C 2.521 180.083 177.584 -0.037 0.000 1.182 162 A CA 2.241 54.291 52.037 0.022 0.000 0.633 162 A CB -0.979 18.037 19.000 0.026 0.000 0.819 162 A HN 0.477 nan 8.150 nan 0.000 0.448 163 A N -0.505 122.320 122.820 0.009 0.000 1.930 163 A HA -0.020 4.301 4.320 0.001 0.000 0.217 163 A C 2.122 179.757 177.584 0.086 0.000 1.175 163 A CA 1.427 53.488 52.037 0.040 0.000 0.627 163 A CB -0.527 18.594 19.000 0.203 0.000 0.815 163 A HN 0.507 nan 8.150 nan 0.000 0.443 164 I N -0.556 120.085 120.570 0.119 0.000 2.252 164 I HA -0.202 3.969 4.170 0.001 0.000 0.245 164 I C 2.572 178.816 176.117 0.211 0.000 1.102 164 I CA 1.698 63.117 61.300 0.199 0.000 1.385 164 I CB -0.476 37.599 38.000 0.125 0.000 1.064 164 I HN 0.253 nan 8.210 nan 0.000 0.414 165 T N 0.804 115.395 114.554 0.062 0.000 2.708 165 T HA -0.163 4.188 4.350 0.001 0.000 0.266 165 T C 2.056 176.738 174.700 -0.030 0.000 1.037 165 T CA 1.417 63.513 62.100 -0.006 0.000 1.146 165 T CB -0.379 68.431 68.868 -0.096 0.000 0.865 165 T HN 0.458 nan 8.240 nan 0.000 0.435 166 A N 1.453 124.237 122.820 -0.060 0.000 1.851 166 A HA -0.091 4.230 4.320 0.001 0.000 0.216 166 A C 2.047 179.533 177.584 -0.163 0.000 1.195 166 A CA 1.789 53.758 52.037 -0.114 0.000 0.622 166 A CB -1.186 17.739 19.000 -0.125 0.000 0.831 166 A HN 0.474 nan 8.150 nan 0.000 0.444 167 F N -0.491 119.266 119.950 -0.321 0.000 2.095 167 F HA -0.164 4.364 4.527 0.001 0.000 0.298 167 F C 1.884 177.381 175.800 -0.505 0.000 1.104 167 F CA 1.832 59.506 58.000 -0.542 0.000 1.232 167 F CB -0.427 38.151 39.000 -0.703 0.000 0.987 167 F HN 0.188 nan 8.300 nan 0.000 0.475 168 F N 0.592 120.394 119.950 -0.246 0.000 2.365 168 F HA 0.034 4.561 4.527 0.001 0.000 0.300 168 F C 2.590 178.229 175.800 -0.269 0.000 1.090 168 F CA 1.091 58.922 58.000 -0.282 0.000 1.408 168 F CB -1.185 37.734 39.000 -0.134 0.000 1.060 168 F HN 0.076 nan 8.300 nan 0.000 0.534 169 G N 0.171 108.891 108.800 -0.134 0.000 2.422 169 G HA2 -0.242 3.718 3.960 0.001 0.000 0.218 169 G HA3 -0.242 3.718 3.960 0.001 0.000 0.218 169 G C 1.737 176.512 174.900 -0.209 0.000 1.146 169 G CA 0.802 45.818 45.100 -0.140 0.000 0.769 169 G HN 0.418 nan 8.290 nan 0.000 0.547 170 L N 0.455 121.467 121.223 -0.351 0.000 2.005 170 L HA -0.043 4.297 4.340 0.001 0.000 0.207 170 L C 2.899 179.577 176.870 -0.319 0.000 1.072 170 L CA 2.071 56.696 54.840 -0.358 0.000 0.744 170 L CB -0.451 41.308 42.059 -0.500 0.000 0.895 170 L HN 0.307 nan 8.230 nan 0.000 0.433 171 S N 0.073 115.495 115.700 -0.462 0.000 2.359 171 S HA -0.271 4.200 4.470 0.001 0.000 0.224 171 S C 1.632 176.171 174.600 -0.102 0.000 1.035 171 S CA 2.141 60.210 58.200 -0.219 0.000 1.018 171 S CB -0.691 62.347 63.200 -0.269 0.000 0.876 171 S HN 0.660 nan 8.310 nan 0.000 0.448 172 N N 0.489 119.148 118.700 -0.067 0.000 2.061 172 N HA -0.093 4.648 4.740 0.001 0.000 0.193 172 N C 1.064 176.547 175.510 -0.046 0.000 1.030 172 N CA 0.893 53.934 53.050 -0.015 0.000 0.856 172 N CB -0.141 38.338 38.487 -0.013 0.000 1.023 172 N HN 0.376 nan 8.380 nan 0.000 0.424 176 N N 0.962 119.657 118.700 -0.008 0.000 2.120 176 N HA -0.075 4.666 4.740 0.001 0.000 0.188 176 N C 1.624 177.142 175.510 0.014 0.000 1.024 176 N CA 2.181 55.238 53.050 0.012 0.000 0.852 176 N CB -0.489 38.002 38.487 0.007 0.000 1.003 176 N HN 0.562 nan 8.380 nan 0.000 0.424 177 T N 1.712 116.267 114.554 0.001 0.000 2.708 177 T HA -0.070 4.280 4.350 0.001 0.000 0.266 177 T C 1.806 176.551 174.700 0.074 0.000 1.037 177 T CA 1.165 63.280 62.100 0.025 0.000 1.146 177 T CB -0.172 68.698 68.868 0.003 0.000 0.865 177 T HN 0.472 nan 8.240 nan 0.000 0.435 178 I N -0.945 119.663 120.570 0.064 0.000 3.793 178 I HA 0.442 4.613 4.170 0.001 0.000 0.315 178 I C 1.066 177.236 176.117 0.088 0.000 1.275 178 I CA -0.115 61.269 61.300 0.140 0.000 1.214 178 I CB -0.989 37.077 38.000 0.111 0.000 1.018 178 I HN 0.285 nan 8.210 nan 0.000 0.439 182 P HA 0.143 nan 4.420 nan 0.000 0.276 182 P C -1.026 176.539 177.300 0.442 0.000 1.230 182 P CA -0.330 62.948 63.100 0.297 0.000 0.776 182 P CB 0.519 32.197 31.700 -0.036 0.000 0.888 183 N N 1.895 120.891 118.700 0.494 0.000 2.454 183 N HA -0.017 4.724 4.740 0.001 0.000 0.254 183 N C 0.922 176.557 175.510 0.208 0.000 1.228 183 N CA 0.254 53.439 53.050 0.225 0.000 0.900 183 N CB -0.164 38.279 38.487 -0.073 0.000 1.089 183 N HN 0.330 nan 8.380 nan 0.000 0.449 184 D N 1.383 121.818 120.400 0.060 0.000 2.158 184 D HA -0.160 4.480 4.640 0.001 0.000 0.197 184 D C 1.174 177.493 176.300 0.033 0.000 0.995 184 D CA 1.319 55.340 54.000 0.036 0.000 0.846 184 D CB -0.014 40.721 40.800 -0.108 0.000 0.941 184 D HN 0.593 nan 8.370 nan 0.000 0.456 185 E N -0.226 119.798 120.200 -0.293 0.000 2.070 185 E HA -0.179 4.171 4.350 0.001 0.000 0.197 185 E C 1.888 178.398 176.600 -0.150 0.000 1.004 185 E CA 0.808 56.955 56.400 -0.422 0.000 0.805 185 E CB -0.384 28.653 29.700 -1.106 0.000 0.744 185 E HN 0.308 nan 8.360 nan 0.000 0.451 186 F N -0.517 119.415 119.950 -0.030 0.000 2.202 186 F HA -0.145 4.383 4.527 0.002 0.000 0.301 186 F C 1.784 177.548 175.800 -0.060 0.000 1.082 186 F CA 0.808 58.778 58.000 -0.050 0.000 1.313 186 F CB -0.614 38.286 39.000 -0.166 0.000 1.024 186 F HN 0.020 nan 8.300 nan 0.000 0.495 187 F N -0.731 119.271 119.950 0.087 0.000 2.269 187 F HA -0.049 4.479 4.527 0.001 0.000 0.301 187 F C 1.293 177.103 175.800 0.018 0.000 1.082 187 F CA 0.517 58.538 58.000 0.035 0.000 1.360 187 F CB -0.571 38.432 39.000 0.005 0.000 1.041 187 F HN -0.105 nan 8.300 nan 0.000 0.512 191 R N -0.186 120.333 120.500 0.032 0.000 2.223 191 R HA 0.280 4.621 4.340 0.001 0.000 0.198 191 R C 0.177 176.493 176.300 0.027 0.000 0.984 191 R CA 0.486 56.604 56.100 0.029 0.000 1.018 191 R CB 0.768 31.088 30.300 0.034 0.000 0.945 191 R HN 0.206 nan 8.270 nan 0.000 0.479 192 V N 3.470 123.400 119.914 0.027 0.000 2.334 192 V HA 0.263 4.383 4.120 0.001 0.000 0.281 192 V C -2.055 174.055 176.094 0.026 0.000 1.016 192 V CA -2.021 60.293 62.300 0.024 0.000 0.832 192 V CB 1.227 33.063 31.823 0.021 0.000 0.999 192 V HN 0.045 nan 8.190 nan 0.000 0.439 193 P HA 0.365 nan 4.420 nan 0.000 0.270 193 P C 0.117 177.433 177.300 0.027 0.000 1.227 193 P CA 0.071 63.187 63.100 0.027 0.000 0.788 193 P CB 0.392 32.107 31.700 0.025 0.000 0.926 194 K N 0.000 120.418 120.400 0.030 0.000 2.780 194 K HA 0.000 4.321 4.320 0.001 0.000 0.191 194 K CA 0.000 56.304 56.287 0.029 0.000 0.838 194 K CB 0.000 32.520 32.500 0.034 0.000 1.064 194 K HN 0.000 nan 8.250 nan 0.000 0.543