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 2es3_1_B DATA FIRST_RESID 8 DATA SEQUENCE GDNSVFDIFE LTGAARKGSG RRLVKGPDPS SPAFRIEDAN LIPPVPDDKF DATA SEQUENCE QDLVDAVRTE KGFLLLASLR QMKKTRGTLL ALERKDHSGQ VFSVVSNGKA DATA SEQUENCE GTLDLSLTVQ GKQHVVSVEE ALLATGQWKS ITLFVQEDRA QLYIDcEKME DATA SEQUENCE NAELDVPIQS VFTRDLASIA RLRIAKGGVN DNFQGVLQNV RFVFGTTPED DATA SEQUENCE ILRNKGcS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 8 G C 0.000 174.911 174.900 0.019 0.000 0.946 8 G CA 0.000 45.119 45.100 0.031 0.000 0.502 9 D N 1.080 121.482 120.400 0.004 0.000 2.414 9 D HA 0.310 4.951 4.640 0.002 0.000 0.242 9 D C 0.450 176.737 176.300 -0.022 0.000 1.129 9 D CA 0.454 54.445 54.000 -0.015 0.000 0.885 9 D CB 0.443 41.234 40.800 -0.015 0.000 1.198 9 D HN 0.385 nan 8.370 nan 0.000 0.437 10 N N 0.572 119.227 118.700 -0.075 0.000 2.727 10 N HA -0.183 4.559 4.740 0.002 0.000 0.251 10 N C 0.103 175.576 175.510 -0.061 0.000 1.040 10 N CA 0.958 53.915 53.050 -0.155 0.000 0.712 10 N CB -1.160 37.322 38.487 -0.007 0.000 0.912 10 N HN 0.405 nan 8.380 nan 0.000 0.545 11 S N -2.933 112.760 115.700 -0.011 0.000 2.559 11 S HA 0.331 4.802 4.470 0.002 0.000 0.226 11 S C 0.388 175.190 174.600 0.337 0.000 1.000 11 S CA 0.103 58.456 58.200 0.255 0.000 0.948 11 S CB 1.253 64.578 63.200 0.208 0.000 0.870 11 S HN 0.281 nan 8.310 nan 0.000 0.497 12 V N 1.257 121.178 119.914 0.013 0.000 2.569 12 V HA 0.729 4.850 4.120 0.002 0.000 0.301 12 V C -2.290 173.711 176.094 -0.156 0.000 1.044 12 V CA -1.012 61.332 62.300 0.073 0.000 0.874 12 V CB 1.435 33.293 31.823 0.058 0.000 1.002 12 V HN 0.317 nan 8.190 nan 0.000 0.424 13 F N 5.300 125.395 119.950 0.241 0.000 2.500 13 F HA 0.457 4.986 4.527 0.002 0.000 0.349 13 F C 0.137 176.055 175.800 0.197 0.000 1.127 13 F CA -0.578 57.555 58.000 0.221 0.000 0.998 13 F CB 1.546 40.715 39.000 0.282 0.000 1.237 13 F HN 0.531 nan 8.300 nan 0.000 0.439 14 D N 4.748 125.297 120.400 0.249 0.000 2.380 14 D HA 0.143 4.784 4.640 0.002 0.000 0.230 14 D C 1.152 177.560 176.300 0.180 0.000 1.154 14 D CA -0.086 54.030 54.000 0.193 0.000 0.859 14 D CB 0.913 41.806 40.800 0.154 0.000 1.045 14 D HN 0.325 nan 8.370 nan 0.000 0.495 15 I N 3.765 124.408 120.570 0.120 0.000 2.226 15 I HA -0.231 3.940 4.170 0.002 0.000 0.245 15 I C 2.029 178.092 176.117 -0.091 0.000 1.100 15 I CA 0.874 62.176 61.300 0.004 0.000 1.374 15 I CB -0.895 37.035 38.000 -0.117 0.000 1.057 15 I HN 0.460 nan 8.210 nan 0.000 0.413 16 F N 1.447 121.349 119.950 -0.081 0.000 2.171 16 F HA -0.176 4.352 4.527 0.003 0.000 0.300 16 F C 2.600 178.358 175.800 -0.071 0.000 1.090 16 F CA 1.101 58.959 58.000 -0.237 0.000 1.293 16 F CB -0.161 38.541 39.000 -0.497 0.000 1.013 16 F HN 0.150 nan 8.300 nan 0.000 0.486 17 E N 0.343 120.675 120.200 0.220 0.000 2.077 17 E HA -0.212 4.140 4.350 0.002 0.000 0.193 17 E C 2.254 178.932 176.600 0.129 0.000 0.989 17 E CA 1.162 57.666 56.400 0.174 0.000 0.800 17 E CB -0.280 29.509 29.700 0.149 0.000 0.746 17 E HN 0.431 nan 8.360 nan 0.000 0.452 18 L N 0.759 122.053 121.223 0.118 0.000 2.083 18 L HA -0.157 4.185 4.340 0.002 0.000 0.209 18 L C 2.824 179.739 176.870 0.074 0.000 1.083 18 L CA 1.547 56.451 54.840 0.107 0.000 0.752 18 L CB -0.720 41.425 42.059 0.143 0.000 0.899 18 L HN 0.304 nan 8.230 nan 0.000 0.433 19 T N -3.465 111.119 114.554 0.049 0.000 2.995 19 T HA 0.024 4.375 4.350 0.002 0.000 0.269 19 T C 1.562 176.299 174.700 0.062 0.000 1.091 19 T CA 0.599 62.716 62.100 0.029 0.000 1.128 19 T CB -0.219 68.639 68.868 -0.017 0.000 0.891 19 T HN 0.475 nan 8.240 nan 0.000 0.492 20 G N 1.058 109.913 108.800 0.093 0.000 2.179 20 G HA2 -0.162 3.799 3.960 0.002 0.000 0.257 20 G HA3 -0.162 3.799 3.960 0.002 0.000 0.257 20 G C 1.066 176.044 174.900 0.131 0.000 1.010 20 G CA 0.352 45.516 45.100 0.108 0.000 0.736 20 G HN 1.083 nan 8.290 nan 0.000 0.513 21 A N -0.133 122.779 122.820 0.153 0.000 1.940 21 A HA 0.250 4.571 4.320 0.002 0.000 0.219 21 A C 2.826 180.596 177.584 0.310 0.000 1.176 21 A CA 2.507 54.662 52.037 0.197 0.000 0.631 21 A CB -0.727 18.362 19.000 0.149 0.000 0.814 21 A HN 1.882 nan 8.150 nan 0.000 0.446 22 A N -0.417 122.630 122.820 0.377 0.000 2.019 22 A HA -0.140 4.182 4.320 0.002 0.000 0.219 22 A C 2.199 179.872 177.584 0.147 0.000 1.164 22 A CA 1.484 53.700 52.037 0.299 0.000 0.644 22 A CB -0.382 18.759 19.000 0.235 0.000 0.805 22 A HN 0.585 nan 8.150 nan 0.000 0.449 23 R N -0.173 120.406 120.500 0.132 0.000 2.119 23 R HA 0.042 4.383 4.340 0.002 0.000 0.222 23 R C -0.019 176.327 176.300 0.076 0.000 1.088 23 R CA 0.774 56.926 56.100 0.086 0.000 0.984 23 R CB -0.002 30.344 30.300 0.076 0.000 0.884 23 R HN 0.318 nan 8.270 nan 0.000 0.447 24 K N 0.395 120.851 120.400 0.093 0.000 2.263 24 K HA 0.197 4.518 4.320 0.002 0.000 0.272 24 K C 0.661 177.310 176.600 0.082 0.000 1.033 24 K CA -0.201 56.133 56.287 0.078 0.000 0.884 24 K CB 1.872 34.420 32.500 0.079 0.000 1.107 24 K HN 0.071 nan 8.250 nan 0.000 0.460 25 G N 2.101 110.937 108.800 0.060 0.000 2.448 25 G HA2 -0.201 3.761 3.960 0.002 0.000 0.219 25 G HA3 -0.201 3.761 3.960 0.002 0.000 0.219 25 G C 0.496 175.432 174.900 0.059 0.000 1.127 25 G CA 0.362 45.494 45.100 0.054 0.000 0.766 25 G HN 0.589 nan 8.290 nan 0.000 0.552 26 S N -0.959 114.777 115.700 0.061 0.000 2.610 26 S HA 0.533 5.004 4.470 0.002 0.000 0.273 26 S C 1.230 175.877 174.600 0.078 0.000 1.274 26 S CA 0.132 58.368 58.200 0.060 0.000 1.023 26 S CB 1.651 64.879 63.200 0.048 0.000 0.962 26 S HN 1.342 nan 8.310 nan 0.000 0.523 27 G N 0.487 109.332 108.800 0.076 0.000 2.217 27 G HA2 -0.204 3.758 3.960 0.002 0.000 0.246 27 G HA3 -0.204 3.758 3.960 0.002 0.000 0.246 27 G C 0.060 175.032 174.900 0.119 0.000 0.990 27 G CA 0.172 45.326 45.100 0.090 0.000 0.627 27 G HN 1.157 nan 8.290 nan 0.000 0.522 28 R N -0.289 120.285 120.500 0.124 0.000 2.692 28 R HA 0.677 5.018 4.340 0.002 0.000 0.269 28 R C -1.252 175.106 176.300 0.096 0.000 1.030 28 R CA -0.850 55.337 56.100 0.146 0.000 0.882 28 R CB 0.624 31.072 30.300 0.247 0.000 1.250 28 R HN 0.443 nan 8.270 nan 0.000 0.465 29 R N 2.109 122.651 120.500 0.069 0.000 2.460 29 R HA 0.508 4.849 4.340 0.002 0.000 0.303 29 R C -0.585 175.684 176.300 -0.051 0.000 0.968 29 R CA -0.714 55.395 56.100 0.015 0.000 0.889 29 R CB 1.155 31.464 30.300 0.015 0.000 1.123 29 R HN 0.648 nan 8.270 nan 0.000 0.455 30 L N 5.716 126.870 121.223 -0.115 0.000 2.319 30 L HA 0.332 4.673 4.340 0.002 0.000 0.280 30 L C 0.151 176.916 176.870 -0.175 0.000 1.099 30 L CA -0.544 54.138 54.840 -0.263 0.000 0.828 30 L CB 1.138 43.038 42.059 -0.264 0.000 1.150 30 L HN 0.507 nan 8.230 nan 0.000 0.442 31 V N 0.668 120.468 119.914 -0.190 0.000 3.156 31 V HA 0.563 4.685 4.120 0.002 0.000 0.311 31 V C -0.486 175.551 176.094 -0.095 0.000 1.208 31 V CA -1.305 60.945 62.300 -0.083 0.000 1.063 31 V CB 1.978 33.804 31.823 0.005 0.000 1.098 31 V HN 0.593 nan 8.190 nan 0.000 0.452 32 K N 0.519 120.895 120.400 -0.040 0.000 2.174 32 K HA 0.707 5.028 4.320 0.002 0.000 0.275 32 K C 0.095 176.661 176.600 -0.056 0.000 1.015 32 K CA 0.273 56.520 56.287 -0.067 0.000 0.933 32 K CB 1.504 33.972 32.500 -0.054 0.000 1.025 32 K HN 1.120 nan 8.250 nan 0.000 0.463 33 G N 1.521 110.199 108.800 -0.204 0.000 2.816 33 G HA2 0.311 4.272 3.960 0.002 0.000 0.288 33 G HA3 0.311 4.272 3.960 0.002 0.000 0.288 33 G C -2.154 172.400 174.900 -0.575 0.000 1.334 33 G CA -1.345 43.438 45.100 -0.528 0.000 0.978 33 G HN 0.281 nan 8.290 nan 0.000 0.493 34 P HA -0.059 nan 4.420 nan 0.000 0.216 34 P C 0.237 177.357 177.300 -0.300 0.000 1.150 34 P CA 0.923 63.715 63.100 -0.514 0.000 0.843 34 P CB 0.257 31.640 31.700 -0.528 0.000 0.787 35 D N -0.304 119.927 120.400 -0.281 0.000 2.352 35 D HA 0.027 4.669 4.640 0.002 0.000 0.245 35 D C -1.314 174.898 176.300 -0.147 0.000 1.224 35 D CA -2.335 51.566 54.000 -0.166 0.000 0.879 35 D CB 0.656 41.383 40.800 -0.123 0.000 1.057 35 D HN 0.118 nan 8.370 nan 0.000 0.491 36 P HA -0.118 nan 4.420 nan 0.000 0.226 36 P C 0.891 178.144 177.300 -0.080 0.000 1.153 36 P CA 0.642 63.684 63.100 -0.097 0.000 0.777 36 P CB 0.257 31.912 31.700 -0.075 0.000 0.794 37 S N -1.530 114.129 115.700 -0.068 0.000 2.535 37 S HA 0.112 4.584 4.470 0.002 0.000 0.214 37 S C 0.909 175.482 174.600 -0.044 0.000 0.980 37 S CA -0.122 58.049 58.200 -0.049 0.000 0.907 37 S CB -0.575 62.604 63.200 -0.036 0.000 0.790 37 S HN 0.239 nan 8.310 nan 0.000 0.510 38 S N 1.460 117.126 115.700 -0.057 0.000 2.599 38 S HA 0.749 5.220 4.470 0.002 0.000 0.294 38 S C -3.261 171.277 174.600 -0.103 0.000 1.094 38 S CA -1.711 56.462 58.200 -0.044 0.000 0.931 38 S CB 1.400 64.604 63.200 0.007 0.000 1.093 38 S HN 0.144 nan 8.310 nan 0.000 0.488 39 P HA 0.423 nan 4.420 nan 0.000 0.272 39 P C -0.788 176.266 177.300 -0.411 0.000 1.223 39 P CA -0.187 62.702 63.100 -0.351 0.000 0.784 39 P CB 0.566 31.943 31.700 -0.538 0.000 0.923 40 A N 1.871 124.423 122.820 -0.446 0.000 2.322 40 A HA 0.784 5.105 4.320 0.002 0.000 0.327 40 A C -1.241 176.006 177.584 -0.561 0.000 1.134 40 A CA -0.555 51.322 52.037 -0.267 0.000 0.831 40 A CB 0.733 19.759 19.000 0.044 0.000 1.288 40 A HN 0.395 nan 8.150 nan 0.000 0.472 41 F N 0.445 120.295 119.950 -0.167 0.000 2.577 41 F HA 0.446 4.975 4.527 0.002 0.000 0.344 41 F C 0.414 176.198 175.800 -0.026 0.000 1.145 41 F CA -0.288 57.572 58.000 -0.234 0.000 0.996 41 F CB 1.738 40.327 39.000 -0.684 0.000 1.248 41 F HN 0.650 nan 8.300 nan 0.000 0.447 42 R N 4.425 125.003 120.500 0.131 0.000 2.234 42 R HA 0.447 4.788 4.340 0.002 0.000 0.324 42 R C -0.567 175.834 176.300 0.167 0.000 1.054 42 R CA -0.545 55.641 56.100 0.142 0.000 0.912 42 R CB 0.422 30.772 30.300 0.083 0.000 1.030 42 R HN 0.470 nan 8.270 nan 0.000 0.455 43 I N 4.750 125.445 120.570 0.209 0.000 2.496 43 I HA 0.038 4.210 4.170 0.002 0.000 0.285 43 I C 0.835 177.033 176.117 0.134 0.000 1.080 43 I CA 0.462 61.886 61.300 0.206 0.000 1.404 43 I CB 1.206 39.369 38.000 0.272 0.000 1.403 43 I HN 0.858 nan 8.210 nan 0.000 0.539 44 E N 2.463 122.731 120.200 0.114 0.000 2.288 44 E HA 0.041 4.393 4.350 0.002 0.000 0.200 44 E C -0.294 176.346 176.600 0.066 0.000 0.880 44 E CA 0.262 56.708 56.400 0.076 0.000 0.971 44 E CB 0.722 30.462 29.700 0.066 0.000 0.954 44 E HN 0.564 nan 8.360 nan 0.000 0.489 45 D N -0.670 119.775 120.400 0.075 0.000 2.365 45 D HA 0.238 4.880 4.640 0.002 0.000 0.235 45 D C -0.200 176.142 176.300 0.070 0.000 1.368 45 D CA -0.172 53.864 54.000 0.060 0.000 1.001 45 D CB 1.309 42.136 40.800 0.045 0.000 1.364 45 D HN 0.048 nan 8.370 nan 0.000 0.577 46 A N 3.677 126.541 122.820 0.073 0.000 2.067 46 A HA -0.132 4.190 4.320 0.002 0.000 0.219 46 A C 1.719 179.332 177.584 0.048 0.000 1.158 46 A CA 0.801 52.882 52.037 0.075 0.000 0.661 46 A CB -0.248 18.800 19.000 0.080 0.000 0.801 46 A HN 0.545 nan 8.150 nan 0.000 0.452 47 N N 0.357 119.080 118.700 0.038 0.000 2.192 47 N HA -0.119 4.622 4.740 0.002 0.000 0.188 47 N C 1.270 176.798 175.510 0.030 0.000 1.013 47 N CA 1.266 54.331 53.050 0.026 0.000 0.863 47 N CB -0.410 38.089 38.487 0.020 0.000 0.990 47 N HN 0.551 nan 8.380 nan 0.000 0.430 48 L N 0.306 121.553 121.223 0.040 0.000 2.592 48 L HA 0.231 4.572 4.340 0.002 0.000 0.227 48 L C 0.269 177.170 176.870 0.052 0.000 1.127 48 L CA -0.082 54.784 54.840 0.043 0.000 0.884 48 L CB -0.009 42.077 42.059 0.047 0.000 1.065 48 L HN -0.009 nan 8.230 nan 0.000 0.457 49 I N 1.813 122.417 120.570 0.056 0.000 2.452 49 I HA 0.117 4.288 4.170 0.002 0.000 0.287 49 I C -1.912 174.221 176.117 0.026 0.000 1.079 49 I CA -1.828 59.507 61.300 0.059 0.000 1.387 49 I CB 0.338 38.382 38.000 0.074 0.000 1.404 49 I HN -0.190 nan 8.210 nan 0.000 0.522 50 P HA 0.119 nan 4.420 nan 0.000 0.269 50 P C -2.414 174.874 177.300 -0.021 0.000 1.215 50 P CA -0.868 62.239 63.100 0.012 0.000 0.780 50 P CB -0.216 31.500 31.700 0.027 0.000 0.898 51 P HA 0.053 nan 4.420 nan 0.000 0.276 51 P C -0.580 176.682 177.300 -0.063 0.000 1.261 51 P CA -0.189 62.866 63.100 -0.076 0.000 0.800 51 P CB 0.365 32.017 31.700 -0.082 0.000 1.066 52 V N 2.513 122.367 119.914 -0.100 0.000 2.599 52 V HA 0.039 4.161 4.120 0.002 0.000 0.300 52 V C -1.807 174.286 176.094 -0.003 0.000 1.034 52 V CA -0.759 61.515 62.300 -0.042 0.000 1.115 52 V CB -0.637 31.154 31.823 -0.053 0.000 0.934 52 V HN 0.590 nan 8.190 nan 0.000 0.485 53 P HA 0.082 nan 4.420 nan 0.000 0.267 53 P C 0.353 177.715 177.300 0.104 0.000 1.200 53 P CA -0.125 63.012 63.100 0.061 0.000 0.772 53 P CB 0.523 32.262 31.700 0.065 0.000 0.855 54 D N 1.644 122.101 120.400 0.096 0.000 2.116 54 D HA -0.197 4.445 4.640 0.002 0.000 0.193 54 D C 1.395 177.767 176.300 0.121 0.000 0.998 54 D CA 1.696 55.776 54.000 0.134 0.000 0.836 54 D CB -0.546 40.303 40.800 0.083 0.000 0.951 54 D HN 0.550 nan 8.370 nan 0.000 0.449 55 D N 1.260 121.708 120.400 0.080 0.000 2.117 55 D HA -0.191 4.450 4.640 0.002 0.000 0.197 55 D C 1.603 177.950 176.300 0.079 0.000 0.987 55 D CA 1.226 55.261 54.000 0.058 0.000 0.829 55 D CB -0.578 40.249 40.800 0.046 0.000 0.961 55 D HN 0.194 nan 8.370 nan 0.000 0.460 56 K N -0.772 119.702 120.400 0.123 0.000 2.097 56 K HA -0.049 4.273 4.320 0.002 0.000 0.205 56 K C 2.053 178.756 176.600 0.173 0.000 1.050 56 K CA 0.820 57.216 56.287 0.182 0.000 0.938 56 K CB -0.363 32.257 32.500 0.201 0.000 0.718 56 K HN 0.057 nan 8.250 nan 0.000 0.442 57 F N 2.624 122.559 119.950 -0.025 0.000 2.102 57 F HA -0.208 4.321 4.527 0.002 0.000 0.298 57 F C 2.417 178.137 175.800 -0.134 0.000 1.105 57 F CA 1.555 59.494 58.000 -0.101 0.000 1.239 57 F CB -0.481 38.473 39.000 -0.076 0.000 0.991 57 F HN -0.044 nan 8.300 nan 0.000 0.474 58 Q N 0.742 120.383 119.800 -0.265 0.000 2.124 58 Q HA -0.182 4.159 4.340 0.002 0.000 0.202 58 Q C 1.793 177.618 176.000 -0.291 0.000 0.977 58 Q CA 2.137 57.725 55.803 -0.358 0.000 0.850 58 Q CB -0.619 28.009 28.738 -0.183 0.000 0.901 58 Q HN 0.396 nan 8.270 nan 0.000 0.429 59 D N -0.184 120.120 120.400 -0.161 0.000 2.117 59 D HA -0.169 4.473 4.640 0.002 0.000 0.197 59 D C 1.856 177.958 176.300 -0.331 0.000 0.987 59 D CA 0.988 54.931 54.000 -0.096 0.000 0.829 59 D CB -0.328 40.567 40.800 0.159 0.000 0.961 59 D HN 0.329 nan 8.370 nan 0.000 0.460 60 L N 0.540 121.368 121.223 -0.659 0.000 2.017 60 L HA -0.178 4.163 4.340 0.002 0.000 0.208 60 L C 2.246 178.689 176.870 -0.713 0.000 1.073 60 L CA 1.093 55.248 54.840 -1.141 0.000 0.745 60 L CB -0.168 41.274 42.059 -1.027 0.000 0.894 60 L HN -0.110 nan 8.230 nan 0.000 0.432 61 V N 0.446 120.013 119.914 -0.577 0.000 2.343 61 V HA -0.303 3.818 4.120 0.002 0.000 0.247 61 V C 2.184 178.102 176.094 -0.293 0.000 1.051 61 V CA 2.148 64.230 62.300 -0.363 0.000 1.036 61 V CB -0.697 30.794 31.823 -0.555 0.000 0.654 61 V HN 0.530 nan 8.190 nan 0.000 0.451 62 D N 0.237 120.444 120.400 -0.323 0.000 2.178 62 D HA -0.099 4.542 4.640 0.002 0.000 0.201 62 D C 2.206 178.322 176.300 -0.306 0.000 0.980 62 D CA 1.513 55.364 54.000 -0.248 0.000 0.842 62 D CB -0.279 40.406 40.800 -0.192 0.000 0.948 62 D HN 0.455 nan 8.370 nan 0.000 0.472 63 A N 0.703 123.233 122.820 -0.484 0.000 1.877 63 A HA -0.135 4.187 4.320 0.002 0.000 0.216 63 A C 2.547 179.754 177.584 -0.628 0.000 1.186 63 A CA 1.215 52.796 52.037 -0.760 0.000 0.620 63 A CB -0.780 17.336 19.000 -1.473 0.000 0.822 63 A HN 0.136 nan 8.150 nan 0.000 0.443 64 V N 0.228 119.849 119.914 -0.489 0.000 2.295 64 V HA -0.277 3.844 4.120 0.002 0.000 0.246 64 V C 2.675 178.634 176.094 -0.226 0.000 1.049 64 V CA 2.353 64.506 62.300 -0.245 0.000 1.024 64 V CB -0.843 30.518 31.823 -0.770 0.000 0.648 64 V HN 0.675 nan 8.190 nan 0.000 0.447 65 R N -0.201 120.177 120.500 -0.203 0.000 2.080 65 R HA -0.192 4.149 4.340 0.002 0.000 0.236 65 R C 2.398 178.646 176.300 -0.087 0.000 1.137 65 R CA 2.304 58.345 56.100 -0.098 0.000 0.943 65 R CB -0.641 29.626 30.300 -0.056 0.000 0.846 65 R HN 0.526 nan 8.270 nan 0.000 0.431 66 T N 0.595 115.084 114.554 -0.108 0.000 2.635 66 T HA -0.214 4.138 4.350 0.002 0.000 0.267 66 T C 1.565 176.244 174.700 -0.034 0.000 1.040 66 T CA 1.868 63.923 62.100 -0.076 0.000 1.156 66 T CB -0.244 68.564 68.868 -0.100 0.000 0.863 66 T HN 0.475 nan 8.240 nan 0.000 0.430 67 E N 0.648 120.843 120.200 -0.007 0.000 2.478 67 E HA -0.099 4.252 4.350 0.002 0.000 0.198 67 E C -0.099 176.512 176.600 0.019 0.000 1.046 67 E CA 0.307 56.749 56.400 0.070 0.000 0.870 67 E CB 0.011 29.859 29.700 0.247 0.000 0.818 67 E HN 0.039 nan 8.360 nan 0.000 0.527 68 K N -0.447 119.934 120.400 -0.031 0.000 3.077 68 K HA -0.194 4.127 4.320 0.002 0.000 0.264 68 K C -0.026 176.498 176.600 -0.127 0.000 1.008 68 K CA 1.056 57.300 56.287 -0.071 0.000 0.740 68 K CB -2.118 30.347 32.500 -0.058 0.000 1.273 68 K HN 0.492 nan 8.250 nan 0.000 0.477 69 G N -0.798 107.930 108.800 -0.119 0.000 2.345 69 G HA2 0.464 4.426 3.960 0.002 0.000 0.285 69 G HA3 0.464 4.426 3.960 0.002 0.000 0.285 69 G C -1.462 173.425 174.900 -0.022 0.000 1.297 69 G CA -0.422 44.524 45.100 -0.257 0.000 0.875 69 G HN 0.500 nan 8.290 nan 0.000 0.506 70 F N -2.411 117.504 119.950 -0.058 0.000 2.773 70 F HA 0.828 5.358 4.527 0.005 0.000 0.314 70 F C -1.803 174.011 175.800 0.024 0.000 1.160 70 F CA -1.447 56.502 58.000 -0.086 0.000 0.920 70 F CB 1.331 40.316 39.000 -0.026 0.000 1.323 70 F HN 0.712 nan 8.300 nan 0.000 0.457 71 L N 2.618 123.993 121.223 0.253 0.000 2.307 71 L HA 0.781 5.122 4.340 0.002 0.000 0.284 71 L C -1.448 175.553 176.870 0.218 0.000 1.023 71 L CA -0.814 54.204 54.840 0.296 0.000 0.810 71 L CB 1.472 43.617 42.059 0.142 0.000 1.231 71 L HN 0.782 nan 8.230 nan 0.000 0.423 72 L N 5.610 126.960 121.223 0.210 0.000 2.325 72 L HA 0.660 5.002 4.340 0.002 0.000 0.281 72 L C -1.547 175.274 176.870 -0.081 0.000 1.004 72 L CA -0.227 54.515 54.840 -0.163 0.000 0.823 72 L CB 1.421 43.309 42.059 -0.286 0.000 1.236 72 L HN 0.456 nan 8.230 nan 0.000 0.415 73 L N 5.039 126.187 121.223 -0.125 0.000 2.331 73 L HA 0.978 5.319 4.340 0.002 0.000 0.275 73 L C -0.179 176.657 176.870 -0.056 0.000 1.022 73 L CA -0.463 54.350 54.840 -0.045 0.000 0.812 73 L CB 1.585 43.630 42.059 -0.023 0.000 1.257 73 L HN 0.802 nan 8.230 nan 0.000 0.435 74 A N 0.950 123.770 122.820 0.001 0.000 2.566 74 A HA 0.804 5.125 4.320 0.002 0.000 0.297 74 A C -1.096 176.548 177.584 0.099 0.000 1.059 74 A CA -0.492 51.562 52.037 0.029 0.000 0.691 74 A CB 1.397 20.385 19.000 -0.020 0.000 1.282 74 A HN 0.509 nan 8.150 nan 0.000 0.401 75 S N 0.894 116.694 115.700 0.167 0.000 2.509 75 S HA 0.832 5.304 4.470 0.002 0.000 0.297 75 S C -0.478 174.394 174.600 0.452 0.000 1.118 75 S CA -0.551 57.833 58.200 0.307 0.000 1.074 75 S CB 0.983 64.323 63.200 0.234 0.000 1.038 75 S HN 1.209 nan 8.310 nan 0.000 0.498 76 L N 0.473 121.964 121.223 0.448 0.000 2.506 76 L HA 0.745 5.086 4.340 0.002 0.000 0.257 76 L C -0.982 175.828 176.870 -0.101 0.000 0.964 76 L CA -1.047 53.892 54.840 0.165 0.000 0.836 76 L CB 2.075 44.218 42.059 0.140 0.000 1.384 76 L HN 0.635 nan 8.230 nan 0.000 0.410 77 R N 2.469 122.663 120.500 -0.510 0.000 2.422 77 R HA 0.442 4.784 4.340 0.002 0.000 0.307 77 R C -1.354 174.815 176.300 -0.219 0.000 1.004 77 R CA -0.312 55.428 56.100 -0.600 0.000 0.882 77 R CB 1.703 31.145 30.300 -1.430 0.000 1.164 77 R HN 0.919 nan 8.270 nan 0.000 0.489 78 Q N 4.552 124.287 119.800 -0.109 0.000 2.306 78 Q HA 0.294 4.635 4.340 0.002 0.000 0.265 78 Q C -0.818 175.057 176.000 -0.209 0.000 1.022 78 Q CA -0.815 54.876 55.803 -0.186 0.000 0.853 78 Q CB 2.027 30.677 28.738 -0.148 0.000 1.327 78 Q HN 0.635 nan 8.270 nan 0.000 0.449 79 M N 4.080 123.521 119.600 -0.265 0.000 2.219 79 M HA 0.155 4.637 4.480 0.002 0.000 0.353 79 M C -0.426 175.783 176.300 -0.150 0.000 1.304 79 M CA -0.113 55.078 55.300 -0.181 0.000 1.115 79 M CB 0.442 32.937 32.600 -0.175 0.000 1.664 79 M HN 0.504 nan 8.290 nan 0.000 0.459 80 K N 4.623 124.962 120.400 -0.103 0.000 2.414 80 K HA 0.099 4.420 4.320 0.002 0.000 0.272 80 K C -0.314 176.240 176.600 -0.076 0.000 0.993 80 K CA -0.201 56.039 56.287 -0.078 0.000 0.964 80 K CB 0.202 32.670 32.500 -0.054 0.000 0.925 80 K HN 0.791 nan 8.250 nan 0.000 0.487 81 K N -1.260 119.102 120.400 -0.064 0.000 3.281 81 K HA -0.183 4.138 4.320 0.002 0.000 0.295 81 K C -0.547 176.012 176.600 -0.070 0.000 1.233 81 K CA 1.383 57.636 56.287 -0.056 0.000 0.866 81 K CB -2.251 30.222 32.500 -0.044 0.000 1.265 81 K HN 0.990 nan 8.250 nan 0.000 0.482 82 T N -1.922 112.573 114.554 -0.098 0.000 2.918 82 T HA 0.528 4.879 4.350 0.002 0.000 0.286 82 T C -0.326 174.310 174.700 -0.107 0.000 1.026 82 T CA -1.142 60.889 62.100 -0.116 0.000 1.031 82 T CB 2.310 71.073 68.868 -0.176 0.000 1.046 82 T HN 0.280 nan 8.240 nan 0.000 0.479 83 R N 0.847 121.296 120.500 -0.085 0.000 2.215 83 R HA 0.594 4.936 4.340 0.002 0.000 0.336 83 R C -0.292 175.974 176.300 -0.057 0.000 0.996 83 R CA -0.439 55.629 56.100 -0.054 0.000 0.847 83 R CB 0.428 30.708 30.300 -0.033 0.000 1.127 83 R HN 0.985 nan 8.270 nan 0.000 0.465 84 G N 2.216 110.997 108.800 -0.031 0.000 2.683 84 G HA2 0.224 4.186 3.960 0.002 0.000 0.299 84 G HA3 0.224 4.186 3.960 0.002 0.000 0.299 84 G C -0.807 174.216 174.900 0.205 0.000 1.432 84 G CA -0.391 44.724 45.100 0.024 0.000 0.978 84 G HN 0.484 nan 8.290 nan 0.000 0.513 85 T N 3.534 118.188 114.554 0.167 0.000 2.834 85 T HA 0.117 4.468 4.350 0.002 0.000 0.298 85 T C 1.776 176.558 174.700 0.137 0.000 0.966 85 T CA -0.144 62.022 62.100 0.110 0.000 1.141 85 T CB 1.092 69.987 68.868 0.044 0.000 0.905 85 T HN 0.333 nan 8.240 nan 0.000 0.535 86 L N 3.148 124.400 121.223 0.050 0.000 2.068 86 L HA 0.270 4.612 4.340 0.002 0.000 0.204 86 L C 0.835 177.639 176.870 -0.110 0.000 1.076 86 L CA 0.865 55.658 54.840 -0.079 0.000 0.753 86 L CB -0.262 41.744 42.059 -0.087 0.000 0.910 86 L HN 0.537 nan 8.230 nan 0.000 0.439 87 L N -3.858 117.324 121.223 -0.069 0.000 2.622 87 L HA 0.902 5.243 4.340 0.002 0.000 0.258 87 L C -1.587 175.259 176.870 -0.041 0.000 0.996 87 L CA -0.928 53.880 54.840 -0.053 0.000 0.858 87 L CB 2.008 44.065 42.059 -0.003 0.000 1.449 87 L HN -0.190 nan 8.230 nan 0.000 0.411 88 A N 1.758 124.562 122.820 -0.027 0.000 2.589 88 A HA 0.771 5.092 4.320 0.002 0.000 0.296 88 A C -1.886 175.687 177.584 -0.019 0.000 1.062 88 A CA -0.450 51.573 52.037 -0.024 0.000 0.686 88 A CB 1.928 20.901 19.000 -0.046 0.000 1.282 88 A HN 0.525 nan 8.150 nan 0.000 0.404 89 L N 2.406 123.650 121.223 0.036 0.000 2.264 89 L HA 0.416 4.758 4.340 0.002 0.000 0.287 89 L C 0.550 177.401 176.870 -0.032 0.000 1.039 89 L CA 0.066 54.885 54.840 -0.036 0.000 0.829 89 L CB 0.905 43.008 42.059 0.073 0.000 1.211 89 L HN 0.823 nan 8.230 nan 0.000 0.427 90 E N 3.985 124.140 120.200 -0.075 0.000 2.231 90 E HA 0.483 4.834 4.350 0.002 0.000 0.277 90 E C -0.582 175.987 176.600 -0.053 0.000 0.999 90 E CA -0.931 55.443 56.400 -0.044 0.000 0.827 90 E CB 1.297 30.977 29.700 -0.034 0.000 1.101 90 E HN 0.348 nan 8.360 nan 0.000 0.393 91 R N 2.465 122.941 120.500 -0.040 0.000 2.491 91 R HA 0.068 4.410 4.340 0.002 0.000 0.283 91 R C 0.878 177.096 176.300 -0.136 0.000 1.072 91 R CA -0.063 56.000 56.100 -0.062 0.000 1.048 91 R CB 0.705 30.979 30.300 -0.043 0.000 0.983 91 R HN 0.639 nan 8.270 nan 0.000 0.450 92 K N 1.284 121.594 120.400 -0.151 0.000 2.209 92 K HA -0.161 4.160 4.320 0.002 0.000 0.204 92 K C 0.872 177.198 176.600 -0.457 0.000 1.048 92 K CA 1.669 57.812 56.287 -0.241 0.000 0.940 92 K CB 0.054 32.472 32.500 -0.137 0.000 0.729 92 K HN 0.606 nan 8.250 nan 0.000 0.451 93 D N -0.849 119.362 120.400 -0.314 0.000 2.319 93 D HA -0.093 4.548 4.640 0.002 0.000 0.230 93 D C -0.084 176.101 176.300 -0.192 0.000 1.094 93 D CA 0.140 53.978 54.000 -0.269 0.000 0.856 93 D CB -0.233 40.510 40.800 -0.095 0.000 0.915 93 D HN 0.203 nan 8.370 nan 0.000 0.517 94 H N -0.890 118.176 119.070 -0.007 0.000 3.395 94 H HA -0.203 4.355 4.556 0.002 0.000 0.222 94 H C 1.292 176.615 175.328 -0.007 0.000 1.099 94 H CA 1.086 57.129 56.048 -0.008 0.000 1.182 94 H CB -2.247 27.511 29.762 -0.007 0.000 1.188 94 H HN 0.462 nan 8.280 nan 0.000 0.317 95 S N -0.142 115.590 115.700 0.054 0.000 2.603 95 S HA 0.357 4.828 4.470 0.002 0.000 0.229 95 S C 1.379 175.994 174.600 0.024 0.000 0.972 95 S CA 1.094 59.315 58.200 0.035 0.000 0.935 95 S CB 0.818 64.026 63.200 0.015 0.000 0.769 95 S HN 1.135 nan 8.310 nan 0.000 0.536 96 G N -0.314 108.500 108.800 0.024 0.000 2.320 96 G HA2 0.212 4.173 3.960 0.002 0.000 0.274 96 G HA3 0.212 4.173 3.960 0.002 0.000 0.274 96 G C -1.982 172.923 174.900 0.010 0.000 1.324 96 G CA -1.009 44.101 45.100 0.016 0.000 0.957 96 G HN 0.344 nan 8.290 nan 0.000 0.481 97 Q N -1.068 118.737 119.800 0.009 0.000 2.301 97 Q HA 0.581 4.923 4.340 0.002 0.000 0.267 97 Q C 1.100 177.117 176.000 0.028 0.000 1.035 97 Q CA -0.402 55.408 55.803 0.012 0.000 0.856 97 Q CB 2.457 31.197 28.738 0.004 0.000 1.337 97 Q HN 1.120 nan 8.270 nan 0.000 0.450 98 V N -1.420 118.522 119.914 0.046 0.000 3.565 98 V HA 0.441 4.562 4.120 0.002 0.000 0.260 98 V C -0.118 176.080 176.094 0.174 0.000 1.231 98 V CA 0.345 62.685 62.300 0.066 0.000 1.100 98 V CB 0.192 32.021 31.823 0.010 0.000 0.807 98 V HN 0.591 nan 8.190 nan 0.000 0.454 99 F N 1.036 120.978 119.950 -0.013 0.000 2.672 99 F HA 0.712 5.240 4.527 0.002 0.000 0.311 99 F C -0.855 174.980 175.800 0.058 0.000 1.113 99 F CA 0.010 58.033 58.000 0.039 0.000 0.996 99 F CB 1.667 40.684 39.000 0.029 0.000 1.286 99 F HN 0.176 nan 8.300 nan 0.000 0.441 100 S N 3.485 118.730 115.700 -0.759 0.000 2.570 100 S HA 0.888 5.359 4.470 0.002 0.000 0.270 100 S C -2.251 171.924 174.600 -0.708 0.000 1.149 100 S CA -0.783 57.044 58.200 -0.622 0.000 0.837 100 S CB 1.770 64.827 63.200 -0.240 0.000 1.124 100 S HN 0.708 nan 8.310 nan 0.000 0.465 101 V N 1.767 121.449 119.914 -0.386 0.000 2.444 101 V HA 0.658 4.779 4.120 0.002 0.000 0.294 101 V C -0.917 175.133 176.094 -0.074 0.000 1.022 101 V CA -0.540 61.648 62.300 -0.186 0.000 0.850 101 V CB 1.482 33.266 31.823 -0.064 0.000 0.992 101 V HN 0.850 nan 8.190 nan 0.000 0.426 102 V N 3.396 123.290 119.914 -0.033 0.000 2.531 102 V HA 0.411 4.532 4.120 0.002 0.000 0.301 102 V C 0.265 176.388 176.094 0.047 0.000 1.034 102 V CA -0.466 61.843 62.300 0.015 0.000 0.865 102 V CB 2.158 33.979 31.823 -0.004 0.000 0.995 102 V HN 0.846 nan 8.190 nan 0.000 0.424 103 S N 4.418 120.177 115.700 0.099 0.000 2.416 103 S HA 0.175 4.646 4.470 0.002 0.000 0.302 103 S C 0.154 174.784 174.600 0.051 0.000 1.120 103 S CA -0.410 57.850 58.200 0.100 0.000 1.067 103 S CB -0.366 62.947 63.200 0.188 0.000 1.057 103 S HN 0.729 nan 8.310 nan 0.000 0.518 104 N N 4.219 122.935 118.700 0.027 0.000 2.645 104 N HA 0.274 5.015 4.740 0.002 0.000 0.233 104 N C 0.939 176.446 175.510 -0.005 0.000 1.058 104 N CA -0.200 52.853 53.050 0.004 0.000 0.942 104 N CB 0.760 39.249 38.487 0.004 0.000 1.210 104 N HN 0.750 nan 8.380 nan 0.000 0.512 105 G N 2.010 110.796 108.800 -0.023 0.000 2.813 105 G HA2 -0.091 3.870 3.960 0.002 0.000 0.209 105 G HA3 -0.091 3.870 3.960 0.002 0.000 0.209 105 G C 1.307 176.191 174.900 -0.028 0.000 1.150 105 G CA 0.253 45.335 45.100 -0.029 0.000 0.785 105 G HN 0.460 nan 8.290 nan 0.000 0.535 106 K N 0.250 120.635 120.400 -0.026 0.000 2.116 106 K HA 0.195 4.516 4.320 0.002 0.000 0.203 106 K C 2.473 179.065 176.600 -0.014 0.000 1.052 106 K CA 0.983 57.257 56.287 -0.022 0.000 0.952 106 K CB 0.102 32.588 32.500 -0.023 0.000 0.729 106 K HN 0.228 nan 8.250 nan 0.000 0.446 107 A N 0.090 122.904 122.820 -0.010 0.000 2.252 107 A HA 0.285 4.606 4.320 0.002 0.000 0.213 107 A C 1.102 178.685 177.584 -0.002 0.000 1.188 107 A CA 0.509 52.544 52.037 -0.005 0.000 0.863 107 A CB 0.168 19.166 19.000 -0.003 0.000 0.893 107 A HN 0.309 nan 8.150 nan 0.000 0.495 108 G N 0.502 109.301 108.800 -0.001 0.000 2.272 108 G HA2 -0.122 3.840 3.960 0.002 0.000 0.280 108 G HA3 -0.122 3.840 3.960 0.002 0.000 0.280 108 G C 0.240 175.146 174.900 0.009 0.000 1.067 108 G CA 0.902 46.004 45.100 0.003 0.000 0.902 108 G HN 1.567 nan 8.290 nan 0.000 0.500 109 T N -3.200 111.361 114.554 0.012 0.000 2.887 109 T HA 0.761 5.112 4.350 0.002 0.000 0.292 109 T C -0.629 174.086 174.700 0.025 0.000 1.087 109 T CA -0.873 61.236 62.100 0.016 0.000 1.009 109 T CB 2.584 71.460 68.868 0.013 0.000 1.203 109 T HN 1.259 nan 8.240 nan 0.000 0.518 110 L N 1.477 122.718 121.223 0.029 0.000 2.319 110 L HA 0.609 4.950 4.340 0.002 0.000 0.281 110 L C -1.532 175.357 176.870 0.032 0.000 1.005 110 L CA -0.284 54.578 54.840 0.038 0.000 0.828 110 L CB 1.086 43.176 42.059 0.051 0.000 1.227 110 L HN 0.632 nan 8.230 nan 0.000 0.415 111 D N 5.829 126.242 120.400 0.022 0.000 2.168 111 D HA 0.497 5.138 4.640 0.002 0.000 0.246 111 D C -0.723 175.575 176.300 -0.003 0.000 1.050 111 D CA 0.143 54.150 54.000 0.012 0.000 0.857 111 D CB 2.152 42.953 40.800 0.001 0.000 1.169 111 D HN 0.438 nan 8.370 nan 0.000 0.453 112 L N 1.390 122.622 121.223 0.016 0.000 2.325 112 L HA 0.426 4.768 4.340 0.002 0.000 0.281 112 L C -0.101 176.782 176.870 0.021 0.000 1.004 112 L CA -0.565 54.283 54.840 0.013 0.000 0.823 112 L CB 1.541 43.677 42.059 0.128 0.000 1.236 112 L HN 0.102 nan 8.230 nan 0.000 0.415 113 S N 4.114 119.775 115.700 -0.066 0.000 2.503 113 S HA 0.801 5.272 4.470 0.002 0.000 0.301 113 S C -0.533 174.143 174.600 0.128 0.000 1.087 113 S CA -0.621 57.592 58.200 0.022 0.000 1.042 113 S CB 2.022 65.211 63.200 -0.018 0.000 1.043 113 S HN 0.370 nan 8.310 nan 0.000 0.489 114 L N 1.915 123.274 121.223 0.227 0.000 2.401 114 L HA 0.597 4.938 4.340 0.002 0.000 0.266 114 L C -0.599 176.406 176.870 0.226 0.000 0.991 114 L CA -0.561 54.458 54.840 0.299 0.000 0.818 114 L CB 2.491 44.743 42.059 0.322 0.000 1.321 114 L HN 0.542 nan 8.230 nan 0.000 0.413 115 T N 2.152 116.808 114.554 0.171 0.000 2.791 115 T HA 0.622 4.974 4.350 0.002 0.000 0.288 115 T C -0.549 174.222 174.700 0.119 0.000 0.999 115 T CA -0.451 61.722 62.100 0.122 0.000 0.952 115 T CB 1.612 70.515 68.868 0.057 0.000 0.938 115 T HN 0.191 nan 8.240 nan 0.000 0.444 116 V N 3.680 123.691 119.914 0.161 0.000 2.638 116 V HA 0.536 4.657 4.120 0.002 0.000 0.306 116 V C 0.479 176.638 176.094 0.109 0.000 1.052 116 V CA -0.735 61.644 62.300 0.131 0.000 0.885 116 V CB 1.408 33.328 31.823 0.162 0.000 0.999 116 V HN 1.040 nan 8.190 nan 0.000 0.424 117 Q N 2.355 122.192 119.800 0.060 0.000 1.308 117 Q HA -0.228 4.114 4.340 0.002 0.000 0.337 117 Q C 0.874 176.890 176.000 0.028 0.000 0.978 117 Q CA 1.594 57.421 55.803 0.039 0.000 0.716 117 Q CB -1.199 27.567 28.738 0.046 0.000 4.272 117 Q HN 1.217 nan 8.270 nan 0.000 0.541 118 G N 1.416 110.226 108.800 0.016 0.000 4.420 118 G HA2 0.474 4.436 3.960 0.002 0.000 0.299 118 G HA3 0.474 4.436 3.960 0.002 0.000 0.299 118 G C -0.835 174.055 174.900 -0.017 0.000 1.343 118 G CA -0.086 45.015 45.100 0.003 0.000 1.272 118 G HN 0.142 nan 8.290 nan 0.000 0.610 119 K N 0.593 120.980 120.400 -0.021 0.000 2.426 119 K HA 0.315 4.636 4.320 0.002 0.000 0.254 119 K C -0.530 175.943 176.600 -0.213 0.000 0.936 119 K CA -0.636 55.576 56.287 -0.126 0.000 0.801 119 K CB 2.533 34.942 32.500 -0.152 0.000 1.139 119 K HN 0.279 nan 8.250 nan 0.000 0.424 120 Q N 2.408 122.069 119.800 -0.232 0.000 2.261 120 Q HA 0.179 4.520 4.340 0.002 0.000 0.252 120 Q C -1.250 174.556 176.000 -0.323 0.000 0.915 120 Q CA -0.385 55.317 55.803 -0.167 0.000 0.915 120 Q CB 0.675 29.368 28.738 -0.075 0.000 1.204 120 Q HN 0.571 nan 8.270 nan 0.000 0.421 121 H N 1.682 120.777 119.070 0.041 0.000 2.727 121 H HA 0.485 5.042 4.556 0.003 0.000 0.330 121 H C -1.294 174.064 175.328 0.050 0.000 0.986 121 H CA -0.621 55.454 56.048 0.045 0.000 1.251 121 H CB 1.564 31.361 29.762 0.058 0.000 1.493 121 H HN 0.315 nan 8.280 nan 0.000 0.515 122 V N 3.910 123.897 119.914 0.122 0.000 2.656 122 V HA 0.437 4.559 4.120 0.002 0.000 0.307 122 V C -0.703 175.434 176.094 0.072 0.000 1.051 122 V CA -0.839 61.511 62.300 0.082 0.000 0.893 122 V CB 2.239 34.084 31.823 0.038 0.000 0.999 122 V HN 0.473 nan 8.190 nan 0.000 0.426 123 V N 3.183 123.136 119.914 0.066 0.000 2.823 123 V HA 0.661 4.782 4.120 0.002 0.000 0.312 123 V C -0.159 175.957 176.094 0.037 0.000 1.072 123 V CA -0.054 62.275 62.300 0.050 0.000 0.937 123 V CB 2.820 34.674 31.823 0.052 0.000 1.013 123 V HN 0.946 nan 8.190 nan 0.000 0.430 124 S N 4.345 120.061 115.700 0.027 0.000 2.438 124 S HA 0.461 4.933 4.470 0.002 0.000 0.293 124 S C -0.413 174.199 174.600 0.019 0.000 1.141 124 S CA -0.425 57.788 58.200 0.021 0.000 1.080 124 S CB 1.385 64.594 63.200 0.015 0.000 0.978 124 S HN 0.631 nan 8.310 nan 0.000 0.479 125 V N 4.793 124.720 119.914 0.021 0.000 2.421 125 V HA 0.078 4.199 4.120 0.002 0.000 0.271 125 V C 0.784 176.884 176.094 0.011 0.000 1.031 125 V CA 0.059 62.367 62.300 0.014 0.000 1.032 125 V CB -0.370 31.463 31.823 0.018 0.000 1.009 125 V HN 0.794 nan 8.190 nan 0.000 0.477 126 E N 3.892 124.095 120.200 0.005 0.000 2.345 126 E HA 0.254 4.605 4.350 0.002 0.000 0.259 126 E C 0.258 176.859 176.600 0.002 0.000 1.117 126 E CA -0.440 55.962 56.400 0.004 0.000 0.913 126 E CB 0.406 30.107 29.700 0.002 0.000 1.057 126 E HN 0.634 nan 8.360 nan 0.000 0.432 127 E N -1.275 118.927 120.200 0.004 0.000 2.476 127 E HA -0.241 4.111 4.350 0.002 0.000 0.251 127 E C -0.940 175.665 176.600 0.008 0.000 1.130 127 E CA 0.821 57.223 56.400 0.004 0.000 0.736 127 E CB -1.651 28.049 29.700 0.000 0.000 1.298 127 E HN 0.490 nan 8.360 nan 0.000 0.400 128 A N 1.028 123.856 122.820 0.013 0.000 3.105 128 A HA 0.474 4.796 4.320 0.002 0.000 0.336 128 A C -0.155 177.445 177.584 0.025 0.000 1.042 128 A CA -0.570 51.480 52.037 0.022 0.000 0.851 128 A CB 0.331 19.346 19.000 0.025 0.000 1.068 128 A HN 0.122 nan 8.150 nan 0.000 0.477 129 L N 2.138 123.375 121.223 0.023 0.000 2.295 129 L HA 0.382 4.724 4.340 0.002 0.000 0.288 129 L C 0.006 176.894 176.870 0.030 0.000 1.079 129 L CA -0.144 54.708 54.840 0.021 0.000 0.830 129 L CB 0.523 42.589 42.059 0.012 0.000 1.200 129 L HN 0.434 nan 8.230 nan 0.000 0.438 130 L N 4.833 126.079 121.223 0.038 0.000 2.590 130 L HA 0.398 4.739 4.340 0.002 0.000 0.227 130 L C 1.174 178.069 176.870 0.042 0.000 1.099 130 L CA 0.321 55.195 54.840 0.056 0.000 0.872 130 L CB -0.903 41.206 42.059 0.084 0.000 1.088 130 L HN 0.711 nan 8.230 nan 0.000 0.479 131 A N 0.076 122.903 122.820 0.012 0.000 2.923 131 A HA 0.451 4.772 4.320 0.002 0.000 0.306 131 A C 1.100 178.665 177.584 -0.032 0.000 1.542 131 A CA 0.338 52.359 52.037 -0.027 0.000 1.225 131 A CB -0.716 18.249 19.000 -0.057 0.000 1.147 131 A HN 0.350 nan 8.150 nan 0.000 0.542 132 T N -2.227 112.310 114.554 -0.027 0.000 3.040 132 T HA 0.412 4.763 4.350 0.002 0.000 0.266 132 T C 1.344 176.021 174.700 -0.040 0.000 1.005 132 T CA 0.941 63.027 62.100 -0.023 0.000 0.906 132 T CB 0.063 68.931 68.868 0.000 0.000 1.082 132 T HN 1.904 nan 8.240 nan 0.000 0.531 133 G N 1.272 110.030 108.800 -0.071 0.000 2.189 133 G HA2 -0.225 3.737 3.960 0.002 0.000 0.267 133 G HA3 -0.225 3.737 3.960 0.002 0.000 0.267 133 G C -0.090 174.750 174.900 -0.100 0.000 0.975 133 G CA 0.395 45.441 45.100 -0.091 0.000 0.644 133 G HN 0.680 nan 8.290 nan 0.000 0.537 134 Q N -1.513 118.242 119.800 -0.074 0.000 2.399 134 Q HA 0.521 4.863 4.340 0.002 0.000 0.276 134 Q C -0.406 175.575 176.000 -0.032 0.000 1.098 134 Q CA -1.000 54.783 55.803 -0.033 0.000 0.827 134 Q CB 0.970 29.735 28.738 0.045 0.000 1.386 134 Q HN 0.334 nan 8.270 nan 0.000 0.443 135 W N 1.696 123.026 121.300 0.050 0.000 2.251 135 W HA 0.179 4.840 4.660 0.002 0.000 0.327 135 W C 0.494 177.045 176.519 0.054 0.000 1.361 135 W CA 0.397 57.776 57.345 0.057 0.000 1.234 135 W CB 0.571 30.057 29.460 0.044 0.000 1.212 135 W HN 0.140 nan 8.180 nan 0.000 0.557 136 K N 2.168 122.773 120.400 0.341 0.000 2.435 136 K HA 0.567 4.889 4.320 0.002 0.000 0.251 136 K C -0.762 175.982 176.600 0.240 0.000 0.954 136 K CA -1.106 55.316 56.287 0.225 0.000 0.820 136 K CB 2.191 34.782 32.500 0.151 0.000 1.292 136 K HN 0.266 nan 8.250 nan 0.000 0.436 137 S N 2.054 117.855 115.700 0.167 0.000 2.521 137 S HA 0.675 5.146 4.470 0.002 0.000 0.295 137 S C -1.053 173.614 174.600 0.112 0.000 1.098 137 S CA -0.654 57.628 58.200 0.137 0.000 0.999 137 S CB 0.723 63.981 63.200 0.097 0.000 1.034 137 S HN 0.458 nan 8.310 nan 0.000 0.483 138 I N 2.678 123.309 120.570 0.102 0.000 2.646 138 I HA 0.516 4.687 4.170 0.002 0.000 0.299 138 I C -0.412 175.763 176.117 0.096 0.000 1.036 138 I CA 0.022 61.385 61.300 0.106 0.000 1.074 138 I CB 2.667 40.726 38.000 0.099 0.000 1.258 138 I HN 0.760 nan 8.210 nan 0.000 0.430 139 T N 6.669 121.306 114.554 0.139 0.000 2.930 139 T HA 0.418 4.769 4.350 0.002 0.000 0.313 139 T C -0.889 173.951 174.700 0.233 0.000 1.019 139 T CA -0.346 61.837 62.100 0.138 0.000 1.004 139 T CB 0.617 69.531 68.868 0.077 0.000 0.987 139 T HN 0.301 nan 8.240 nan 0.000 0.456 140 L N 4.909 126.254 121.223 0.203 0.000 2.280 140 L HA 0.617 4.958 4.340 0.002 0.000 0.287 140 L C -1.460 175.585 176.870 0.292 0.000 1.023 140 L CA -0.772 54.212 54.840 0.239 0.000 0.819 140 L CB 0.677 42.868 42.059 0.219 0.000 1.212 140 L HN 0.584 nan 8.230 nan 0.000 0.420 141 F N 6.203 126.196 119.950 0.070 0.000 2.347 141 F HA 0.452 4.979 4.527 0.001 0.000 0.366 141 F C -0.821 174.893 175.800 -0.144 0.000 1.107 141 F CA -0.781 57.207 58.000 -0.020 0.000 1.058 141 F CB 1.339 40.383 39.000 0.073 0.000 1.236 141 F HN 0.068 nan 8.300 nan 0.000 0.456 142 V N 6.352 125.853 119.914 -0.688 0.000 2.417 142 V HA 0.467 4.588 4.120 0.002 0.000 0.291 142 V C -0.645 174.921 176.094 -0.880 0.000 1.024 142 V CA -0.597 61.243 62.300 -0.766 0.000 0.861 142 V CB 1.480 32.767 31.823 -0.893 0.000 0.985 142 V HN 0.732 nan 8.190 nan 0.000 0.436 143 Q N 3.591 122.977 119.800 -0.690 0.000 2.285 143 Q HA 0.442 4.783 4.340 0.002 0.000 0.269 143 Q C 0.024 175.845 176.000 -0.300 0.000 1.030 143 Q CA -0.336 55.147 55.803 -0.534 0.000 0.788 143 Q CB 1.449 29.815 28.738 -0.620 0.000 1.266 143 Q HN 0.812 nan 8.270 nan 0.000 0.438 144 E N 1.534 121.608 120.200 -0.211 0.000 3.289 144 E HA -0.277 4.074 4.350 0.002 0.000 0.386 144 E C -0.271 176.257 176.600 -0.120 0.000 1.526 144 E CA 2.054 58.375 56.400 -0.132 0.000 1.519 144 E CB -0.830 28.811 29.700 -0.099 0.000 1.657 144 E HN 0.992 nan 8.360 nan 0.000 0.479 145 D N 1.820 122.165 120.400 -0.092 0.000 2.427 145 D HA 0.172 4.813 4.640 0.002 0.000 0.224 145 D C 0.196 176.454 176.300 -0.071 0.000 1.157 145 D CA 0.119 54.078 54.000 -0.068 0.000 0.828 145 D CB -0.087 40.683 40.800 -0.050 0.000 0.974 145 D HN 0.116 nan 8.370 nan 0.000 0.498 146 R N 0.105 120.537 120.500 -0.114 0.000 2.637 146 R HA 0.794 5.136 4.340 0.002 0.000 0.291 146 R C -0.906 175.305 176.300 -0.149 0.000 0.963 146 R CA -0.966 55.069 56.100 -0.109 0.000 0.901 146 R CB 2.270 32.505 30.300 -0.108 0.000 1.160 146 R HN 0.075 nan 8.270 nan 0.000 0.457 147 A N 2.585 125.352 122.820 -0.089 0.000 2.335 147 A HA 0.383 4.705 4.320 0.002 0.000 0.304 147 A C -1.026 176.538 177.584 -0.033 0.000 1.118 147 A CA -0.716 51.278 52.037 -0.072 0.000 0.757 147 A CB 1.298 20.290 19.000 -0.014 0.000 1.188 147 A HN 0.669 nan 8.150 nan 0.000 0.460 148 Q N 1.208 121.011 119.800 0.005 0.000 2.330 148 Q HA 0.550 4.892 4.340 0.002 0.000 0.269 148 Q C -1.585 174.439 176.000 0.040 0.000 1.022 148 Q CA -0.774 55.037 55.803 0.013 0.000 0.796 148 Q CB 2.747 31.547 28.738 0.102 0.000 1.271 148 Q HN 0.636 nan 8.270 nan 0.000 0.450 149 L N 2.875 124.052 121.223 -0.077 0.000 2.325 149 L HA 0.476 4.817 4.340 0.002 0.000 0.281 149 L C -1.895 174.903 176.870 -0.120 0.000 1.004 149 L CA -0.398 54.443 54.840 0.002 0.000 0.823 149 L CB 0.836 42.907 42.059 0.021 0.000 1.236 149 L HN 0.454 nan 8.230 nan 0.000 0.415 150 Y N 5.517 125.851 120.300 0.056 0.000 2.331 150 Y HA 0.579 5.130 4.550 0.002 0.000 0.338 150 Y C -0.121 175.804 175.900 0.042 0.000 0.992 150 Y CA -0.525 57.599 58.100 0.040 0.000 1.121 150 Y CB 1.455 39.931 38.460 0.026 0.000 1.184 150 Y HN 0.414 nan 8.280 nan 0.000 0.469 151 I N 4.692 125.360 120.570 0.165 0.000 2.330 151 I HA 0.189 4.361 4.170 0.002 0.000 0.289 151 I C -0.325 175.862 176.117 0.117 0.000 1.001 151 I CA -0.320 61.053 61.300 0.122 0.000 1.193 151 I CB 0.754 38.804 38.000 0.083 0.000 1.345 151 I HN 0.761 nan 8.210 nan 0.000 0.461 152 D N 3.408 123.872 120.400 0.108 0.000 3.321 152 D HA -0.275 4.366 4.640 0.002 0.000 0.178 152 D C 0.031 176.380 176.300 0.081 0.000 1.208 152 D CA 1.125 55.176 54.000 0.086 0.000 1.074 152 D CB -0.443 40.404 40.800 0.079 0.000 0.560 152 D HN 0.545 nan 8.370 nan 0.000 0.618 153 c N 1.254 119.893 118.600 0.065 0.000 2.422 153 c HA 0.264 4.836 4.570 0.002 0.000 0.301 153 c C 1.604 175.735 174.090 0.068 0.000 1.444 153 c CA -0.022 56.345 56.329 0.063 0.000 1.771 153 c CB -1.293 41.239 42.510 0.036 0.000 2.834 153 c HN 0.465 nan 8.230 nan 0.000 0.545 154 E N 0.435 120.681 120.200 0.078 0.000 2.332 154 E HA 0.220 4.572 4.350 0.002 0.000 0.202 154 E C 0.418 177.054 176.600 0.060 0.000 0.877 154 E CA 0.075 56.512 56.400 0.061 0.000 0.979 154 E CB 0.722 30.454 29.700 0.053 0.000 0.969 154 E HN 0.416 nan 8.360 nan 0.000 0.495 155 K N 0.303 120.746 120.400 0.072 0.000 2.572 155 K HA 0.358 4.680 4.320 0.002 0.000 0.263 155 K C -2.009 174.595 176.600 0.006 0.000 0.932 155 K CA -0.523 55.785 56.287 0.036 0.000 0.838 155 K CB 2.385 34.901 32.500 0.028 0.000 1.366 155 K HN 0.076 nan 8.250 nan 0.000 0.425 156 M N 3.027 122.579 119.600 -0.081 0.000 2.393 156 M HA 0.423 4.905 4.480 0.002 0.000 0.316 156 M C -1.501 174.692 176.300 -0.178 0.000 1.087 156 M CA -0.362 54.775 55.300 -0.273 0.000 0.937 156 M CB 1.662 34.000 32.600 -0.437 0.000 1.668 156 M HN 0.533 nan 8.290 nan 0.000 0.438 157 E N 3.441 123.538 120.200 -0.173 0.000 2.314 157 E HA 0.513 4.865 4.350 0.002 0.000 0.272 157 E C -1.601 174.943 176.600 -0.092 0.000 0.884 157 E CA -0.733 55.610 56.400 -0.096 0.000 0.753 157 E CB 2.272 31.943 29.700 -0.048 0.000 1.213 157 E HN 0.682 nan 8.360 nan 0.000 0.432 158 N N 0.236 118.899 118.700 -0.062 0.000 2.321 158 N HA 0.790 5.531 4.740 0.002 0.000 0.290 158 N C -1.134 174.361 175.510 -0.025 0.000 1.212 158 N CA -0.634 52.387 53.050 -0.048 0.000 0.767 158 N CB 2.424 40.881 38.487 -0.049 0.000 1.494 158 N HN 0.533 nan 8.380 nan 0.000 0.479 159 A N 0.245 123.055 122.820 -0.018 0.000 2.587 159 A HA 0.609 4.931 4.320 0.002 0.000 0.293 159 A C -1.400 176.178 177.584 -0.010 0.000 1.087 159 A CA -0.768 51.266 52.037 -0.006 0.000 0.692 159 A CB 1.514 20.518 19.000 0.007 0.000 1.291 159 A HN 0.700 nan 8.150 nan 0.000 0.407 160 E N 1.376 121.574 120.200 -0.003 0.000 2.199 160 E HA 0.690 5.042 4.350 0.002 0.000 0.269 160 E C -1.133 175.471 176.600 0.007 0.000 0.899 160 E CA -0.781 55.615 56.400 -0.007 0.000 0.772 160 E CB 1.609 31.302 29.700 -0.012 0.000 1.155 160 E HN 0.517 nan 8.360 nan 0.000 0.408 161 L N 2.224 123.450 121.223 0.005 0.000 2.418 161 L HA 0.165 4.507 4.340 0.002 0.000 0.265 161 L C 0.601 177.470 176.870 -0.002 0.000 1.143 161 L CA -0.638 54.214 54.840 0.020 0.000 0.809 161 L CB 0.482 42.555 42.059 0.023 0.000 1.124 161 L HN 0.645 nan 8.230 nan 0.000 0.456 162 D N 0.322 120.723 120.400 0.000 0.000 2.178 162 D HA -0.048 4.594 4.640 0.002 0.000 0.201 162 D C 0.261 176.485 176.300 -0.125 0.000 0.980 162 D CA 1.064 55.042 54.000 -0.037 0.000 0.842 162 D CB 0.158 40.966 40.800 0.013 0.000 0.948 162 D HN 0.302 nan 8.370 nan 0.000 0.472 163 V N -3.976 115.840 119.914 -0.163 0.000 3.007 163 V HA 0.579 4.701 4.120 0.002 0.000 0.311 163 V C -2.926 173.120 176.094 -0.080 0.000 1.120 163 V CA -2.540 59.661 62.300 -0.166 0.000 0.980 163 V CB 2.070 33.715 31.823 -0.297 0.000 1.033 163 V HN -0.328 nan 8.190 nan 0.000 0.429 164 P HA 0.233 nan 4.420 nan 0.000 0.268 164 P C 0.756 178.055 177.300 -0.002 0.000 1.205 164 P CA -0.038 63.039 63.100 -0.038 0.000 0.771 164 P CB 0.633 32.310 31.700 -0.037 0.000 0.858 165 I N 2.998 123.564 120.570 -0.006 0.000 2.264 165 I HA -0.270 3.902 4.170 0.002 0.000 0.248 165 I C 1.962 178.174 176.117 0.157 0.000 1.111 165 I CA 1.704 63.043 61.300 0.065 0.000 1.382 165 I CB -0.831 37.136 38.000 -0.054 0.000 1.060 165 I HN 0.405 nan 8.210 nan 0.000 0.418 166 Q N -0.227 119.613 119.800 0.066 0.000 2.364 166 Q HA -0.131 4.210 4.340 0.002 0.000 0.207 166 Q C 1.913 178.003 176.000 0.149 0.000 0.970 166 Q CA 1.583 57.456 55.803 0.117 0.000 0.888 166 Q CB -1.028 27.714 28.738 0.006 0.000 0.951 166 Q HN 0.482 nan 8.270 nan 0.000 0.469 167 S N 0.701 116.455 115.700 0.089 0.000 2.400 167 S HA -0.127 4.344 4.470 0.002 0.000 0.234 167 S C 1.823 176.445 174.600 0.038 0.000 1.049 167 S CA 1.681 59.909 58.200 0.046 0.000 1.039 167 S CB -0.133 63.077 63.200 0.017 0.000 0.856 167 S HN 0.359 nan 8.310 nan 0.000 0.465 168 V N -0.218 119.722 119.914 0.044 0.000 3.590 168 V HA 0.192 4.313 4.120 0.002 0.000 0.265 168 V C 0.124 176.031 176.094 -0.313 0.000 1.239 168 V CA 0.426 62.642 62.300 -0.139 0.000 1.117 168 V CB -0.458 31.244 31.823 -0.201 0.000 0.818 168 V HN 0.372 nan 8.190 nan 0.000 0.451 169 F N 2.316 122.204 119.950 -0.103 0.000 2.640 169 F HA 0.245 4.773 4.527 0.002 0.000 0.354 169 F C 1.388 177.095 175.800 -0.156 0.000 1.213 169 F CA -0.402 57.503 58.000 -0.159 0.000 1.314 169 F CB -0.498 38.390 39.000 -0.186 0.000 1.679 169 F HN 0.067 nan 8.300 nan 0.000 0.622 170 T N -1.388 113.116 114.554 -0.084 0.000 2.882 170 T HA 0.431 4.783 4.350 0.002 0.000 0.287 170 T C 0.610 175.248 174.700 -0.104 0.000 1.014 170 T CA -0.990 61.066 62.100 -0.073 0.000 1.049 170 T CB 0.910 69.737 68.868 -0.068 0.000 1.001 170 T HN 0.341 nan 8.240 nan 0.000 0.525 171 R N 1.443 121.892 120.500 -0.085 0.000 2.734 171 R HA 0.116 4.457 4.340 0.002 0.000 0.266 171 R C 0.520 176.763 176.300 -0.095 0.000 1.044 171 R CA 0.402 56.446 56.100 -0.094 0.000 1.128 171 R CB -0.057 30.202 30.300 -0.068 0.000 1.010 171 R HN 0.866 nan 8.270 nan 0.000 0.461 172 D N 0.003 120.344 120.400 -0.098 0.000 3.067 172 D HA -0.227 4.414 4.640 0.002 0.000 0.216 172 D C 0.966 177.216 176.300 -0.084 0.000 1.162 172 D CA 0.915 54.868 54.000 -0.079 0.000 0.960 172 D CB -0.762 40.007 40.800 -0.052 0.000 1.129 172 D HN 0.364 nan 8.370 nan 0.000 0.408 173 L N 0.755 121.899 121.223 -0.131 0.000 2.131 173 L HA -0.023 4.318 4.340 0.002 0.000 0.210 173 L C 2.553 179.411 176.870 -0.020 0.000 1.092 173 L CA 2.512 57.284 54.840 -0.113 0.000 0.759 173 L CB -0.498 41.437 42.059 -0.207 0.000 0.903 173 L HN 0.192 nan 8.230 nan 0.000 0.435 174 A N -1.889 120.888 122.820 -0.072 0.000 2.125 174 A HA -0.159 4.162 4.320 0.002 0.000 0.219 174 A C 2.421 180.057 177.584 0.087 0.000 1.156 174 A CA 1.643 53.750 52.037 0.117 0.000 0.671 174 A CB -0.721 18.308 19.000 0.048 0.000 0.794 174 A HN 0.503 nan 8.150 nan 0.000 0.459 175 S N -0.633 115.080 115.700 0.021 0.000 2.402 175 S HA -0.077 4.394 4.470 0.002 0.000 0.229 175 S C 1.591 176.195 174.600 0.006 0.000 1.021 175 S CA 1.529 59.734 58.200 0.008 0.000 0.974 175 S CB -0.331 62.863 63.200 -0.011 0.000 0.800 175 S HN 0.804 nan 8.310 nan 0.000 0.484 176 I N -2.653 117.923 120.570 0.011 0.000 4.288 176 I HA 0.580 4.751 4.170 0.002 0.000 0.331 176 I C 0.232 176.346 176.117 -0.005 0.000 1.322 176 I CA -0.453 60.842 61.300 -0.008 0.000 1.149 176 I CB 0.600 38.590 38.000 -0.015 0.000 1.112 176 I HN 0.099 nan 8.210 nan 0.000 0.403 177 A N 2.011 124.859 122.820 0.046 0.000 2.539 177 A HA 0.892 5.214 4.320 0.002 0.000 0.296 177 A C -0.740 176.860 177.584 0.027 0.000 1.073 177 A CA -0.781 51.278 52.037 0.037 0.000 0.700 177 A CB 1.472 20.518 19.000 0.077 0.000 1.296 177 A HN 0.363 nan 8.150 nan 0.000 0.405 178 R N 0.865 121.272 120.500 -0.154 0.000 2.807 178 R HA 0.764 5.105 4.340 0.002 0.000 0.276 178 R C -1.572 174.363 176.300 -0.608 0.000 0.979 178 R CA -0.814 55.049 56.100 -0.395 0.000 0.928 178 R CB 1.371 31.541 30.300 -0.215 0.000 1.191 178 R HN 0.584 nan 8.270 nan 0.000 0.471 179 L N 2.246 122.882 121.223 -0.978 0.000 2.313 179 L HA 0.378 4.719 4.340 0.002 0.000 0.282 179 L C -0.628 176.042 176.870 -0.335 0.000 1.092 179 L CA 0.099 54.532 54.840 -0.678 0.000 0.831 179 L CB 0.453 42.063 42.059 -0.749 0.000 1.159 179 L HN 0.565 nan 8.230 nan 0.000 0.442 180 R N 5.299 125.670 120.500 -0.214 0.000 2.637 180 R HA 0.499 4.840 4.340 0.002 0.000 0.291 180 R C -0.985 175.228 176.300 -0.145 0.000 0.963 180 R CA -0.874 55.135 56.100 -0.151 0.000 0.901 180 R CB 2.102 32.342 30.300 -0.100 0.000 1.160 180 R HN 0.730 nan 8.270 nan 0.000 0.457 181 I N 1.098 121.558 120.570 -0.183 0.000 2.359 181 I HA 0.279 4.450 4.170 0.002 0.000 0.294 181 I C 0.567 176.597 176.117 -0.144 0.000 0.987 181 I CA 0.644 61.791 61.300 -0.254 0.000 1.225 181 I CB 1.303 38.980 38.000 -0.539 0.000 1.366 181 I HN 0.922 nan 8.210 nan 0.000 0.466 182 A N 4.695 127.456 122.820 -0.099 0.000 3.201 182 A HA -0.249 4.072 4.320 0.002 0.000 0.260 182 A C 0.424 178.059 177.584 0.086 0.000 1.222 182 A CA 1.317 53.377 52.037 0.038 0.000 1.124 182 A CB -1.809 17.251 19.000 0.101 0.000 1.155 182 A HN 0.687 nan 8.150 nan 0.000 0.924 183 K N -0.702 119.713 120.400 0.026 0.000 2.471 183 K HA 0.568 4.890 4.320 0.002 0.000 0.252 183 K C 0.046 176.650 176.600 0.006 0.000 0.938 183 K CA 0.217 56.517 56.287 0.022 0.000 0.796 183 K CB 1.448 33.950 32.500 0.003 0.000 1.161 183 K HN 1.427 nan 8.250 nan 0.000 0.425 184 G N 1.423 110.230 108.800 0.012 0.000 2.342 184 G HA2 0.493 4.454 3.960 0.002 0.000 0.297 184 G HA3 0.493 4.454 3.960 0.002 0.000 0.297 184 G C -0.240 174.661 174.900 0.001 0.000 1.313 184 G CA -0.008 45.091 45.100 -0.002 0.000 0.830 184 G HN 0.952 nan 8.290 nan 0.000 0.506 185 G N -2.152 106.645 108.800 -0.006 0.000 2.749 185 G HA2 0.111 4.073 3.960 0.002 0.000 0.242 185 G HA3 0.111 4.073 3.960 0.002 0.000 0.242 185 G C 1.108 176.005 174.900 -0.004 0.000 1.364 185 G CA 0.782 45.878 45.100 -0.007 0.000 0.888 185 G HN 1.778 nan 8.290 nan 0.000 0.566 186 V N -0.636 119.275 119.914 -0.006 0.000 2.231 186 V HA 0.049 4.171 4.120 0.002 0.000 0.240 186 V C 1.582 177.672 176.094 -0.006 0.000 1.039 186 V CA 2.087 64.383 62.300 -0.006 0.000 0.998 186 V CB -0.403 31.415 31.823 -0.008 0.000 0.639 186 V HN 0.701 nan 8.190 nan 0.000 0.451 187 N N 0.329 119.023 118.700 -0.009 0.000 2.598 187 N HA 0.192 4.933 4.740 0.002 0.000 0.309 187 N C -0.647 174.856 175.510 -0.012 0.000 1.645 187 N CA 0.027 53.071 53.050 -0.010 0.000 0.936 187 N CB 0.766 39.245 38.487 -0.014 0.000 1.323 187 N HN 0.454 nan 8.380 nan 0.000 0.497 188 D N 0.305 120.701 120.400 -0.005 0.000 2.670 188 D HA 0.136 4.777 4.640 0.002 0.000 0.255 188 D C -0.090 176.220 176.300 0.017 0.000 1.286 188 D CA -0.206 53.792 54.000 -0.003 0.000 0.830 188 D CB 0.291 41.090 40.800 -0.002 0.000 1.065 188 D HN 0.063 nan 8.370 nan 0.000 0.486 189 N N 0.526 119.238 118.700 0.021 0.000 2.503 189 N HA 0.096 4.838 4.740 0.002 0.000 0.267 189 N C -0.201 175.357 175.510 0.080 0.000 1.214 189 N CA -0.233 52.854 53.050 0.062 0.000 0.959 189 N CB 0.655 39.175 38.487 0.055 0.000 1.142 189 N HN 0.059 nan 8.380 nan 0.000 0.455 190 F N 0.976 120.929 119.950 0.005 0.000 2.538 190 F HA 0.042 4.571 4.527 0.002 0.000 0.371 190 F C 0.375 176.182 175.800 0.011 0.000 1.087 190 F CA 0.191 58.196 58.000 0.009 0.000 1.250 190 F CB 0.419 39.434 39.000 0.026 0.000 1.110 190 F HN 0.268 nan 8.300 nan 0.000 0.570 191 Q N 4.916 124.365 119.800 -0.585 0.000 2.363 191 Q HA 0.605 4.947 4.340 0.002 0.000 0.265 191 Q C -0.053 175.666 176.000 -0.468 0.000 1.032 191 Q CA -0.486 55.120 55.803 -0.327 0.000 0.746 191 Q CB 1.683 30.266 28.738 -0.257 0.000 1.237 191 Q HN 1.018 nan 8.270 nan 0.000 0.475 192 G N 0.298 109.042 108.800 -0.094 0.000 2.339 192 G HA2 0.111 4.073 3.960 0.002 0.000 0.275 192 G HA3 0.111 4.073 3.960 0.002 0.000 0.275 192 G C -1.676 173.395 174.900 0.285 0.000 1.323 192 G CA -0.784 44.345 45.100 0.048 0.000 0.927 192 G HN 0.332 nan 8.290 nan 0.000 0.486 193 V N 0.574 120.605 119.914 0.195 0.000 2.555 193 V HA 0.794 4.915 4.120 0.002 0.000 0.302 193 V C 0.100 176.264 176.094 0.117 0.000 1.038 193 V CA -0.611 61.759 62.300 0.116 0.000 0.887 193 V CB 1.383 33.173 31.823 -0.054 0.000 0.991 193 V HN 0.713 nan 8.190 nan 0.000 0.434 194 L N 3.575 124.951 121.223 0.255 0.000 2.341 194 L HA 0.749 5.090 4.340 0.002 0.000 0.267 194 L C -0.544 176.621 176.870 0.492 0.000 1.009 194 L CA -0.404 54.619 54.840 0.304 0.000 0.819 194 L CB 2.148 44.339 42.059 0.221 0.000 1.323 194 L HN 0.681 nan 8.230 nan 0.000 0.425 195 Q N 1.667 121.752 119.800 0.475 0.000 2.320 195 Q HA 0.291 4.633 4.340 0.002 0.000 0.272 195 Q C -1.019 175.149 176.000 0.280 0.000 1.023 195 Q CA -0.539 55.469 55.803 0.342 0.000 0.855 195 Q CB 1.840 30.650 28.738 0.119 0.000 1.367 195 Q HN 0.715 nan 8.270 nan 0.000 0.406 196 N N 0.989 119.863 118.700 0.291 0.000 2.756 196 N HA -0.155 4.586 4.740 0.002 0.000 0.248 196 N C -1.159 174.430 175.510 0.133 0.000 1.062 196 N CA 0.279 53.437 53.050 0.180 0.000 0.696 196 N CB -0.563 37.977 38.487 0.087 0.000 0.946 196 N HN 0.194 nan 8.380 nan 0.000 0.548 197 V N 1.439 121.446 119.914 0.155 0.000 2.368 197 V HA 0.337 4.459 4.120 0.002 0.000 0.266 197 V C 0.572 176.649 176.094 -0.028 0.000 1.045 197 V CA 0.255 62.550 62.300 -0.010 0.000 0.899 197 V CB 0.981 32.730 31.823 -0.124 0.000 1.006 197 V HN 0.203 nan 8.190 nan 0.000 0.470 198 R N 4.164 124.613 120.500 -0.084 0.000 2.510 198 R HA 0.450 4.792 4.340 0.002 0.000 0.287 198 R C -1.542 174.702 176.300 -0.093 0.000 1.084 198 R CA -0.575 55.534 56.100 0.015 0.000 0.934 198 R CB 2.098 32.427 30.300 0.049 0.000 1.201 198 R HN 0.497 nan 8.270 nan 0.000 0.431 199 F N 1.946 121.939 119.950 0.071 0.000 2.396 199 F HA 0.369 4.896 4.527 0.001 0.000 0.343 199 F C 0.439 176.216 175.800 -0.038 0.000 1.104 199 F CA -0.409 57.565 58.000 -0.044 0.000 1.161 199 F CB 1.463 40.444 39.000 -0.033 0.000 1.146 199 F HN 0.024 nan 8.300 nan 0.000 0.522 200 V N 4.662 124.512 119.914 -0.107 0.000 2.531 200 V HA 0.440 4.561 4.120 0.002 0.000 0.301 200 V C -0.680 175.225 176.094 -0.315 0.000 1.034 200 V CA -0.989 61.272 62.300 -0.065 0.000 0.865 200 V CB 1.615 33.436 31.823 -0.002 0.000 0.995 200 V HN 0.470 nan 8.190 nan 0.000 0.424 201 F N 1.267 121.352 119.950 0.225 0.000 2.538 201 F HA 0.723 5.251 4.527 0.001 0.000 0.325 201 F C 1.201 177.077 175.800 0.127 0.000 1.066 201 F CA 0.063 58.178 58.000 0.192 0.000 0.946 201 F CB 1.937 41.053 39.000 0.192 0.000 1.199 201 F HN 0.717 nan 8.300 nan 0.000 0.473 202 G N 1.182 110.160 108.800 0.297 0.000 2.179 202 G HA2 -0.187 3.775 3.960 0.002 0.000 0.257 202 G HA3 -0.187 3.775 3.960 0.002 0.000 0.257 202 G C -0.213 174.745 174.900 0.097 0.000 1.010 202 G CA 0.453 45.657 45.100 0.173 0.000 0.736 202 G HN 0.862 nan 8.290 nan 0.000 0.513 203 T N -1.642 112.953 114.554 0.068 0.000 2.864 203 T HA 0.821 5.173 4.350 0.002 0.000 0.289 203 T C -0.015 174.617 174.700 -0.113 0.000 1.082 203 T CA -0.036 62.051 62.100 -0.021 0.000 1.009 203 T CB 2.117 70.957 68.868 -0.046 0.000 1.234 203 T HN 1.095 nan 8.240 nan 0.000 0.526 204 T N -2.066 112.355 114.554 -0.221 0.000 2.932 204 T HA 0.545 4.897 4.350 0.002 0.000 0.289 204 T C -2.285 172.138 174.700 -0.462 0.000 1.039 204 T CA -2.168 59.659 62.100 -0.454 0.000 1.024 204 T CB 1.438 70.123 68.868 -0.305 0.000 1.090 204 T HN 0.190 nan 8.240 nan 0.000 0.496 205 P HA -0.148 nan 4.420 nan 0.000 0.215 205 P C 1.495 178.523 177.300 -0.453 0.000 1.157 205 P CA 1.247 64.014 63.100 -0.554 0.000 0.874 205 P CB 0.088 31.370 31.700 -0.697 0.000 0.790 206 E N -0.173 119.810 120.200 -0.361 0.000 2.086 206 E HA -0.298 4.053 4.350 0.002 0.000 0.205 206 E C 1.496 177.983 176.600 -0.188 0.000 1.027 206 E CA 1.873 58.131 56.400 -0.235 0.000 0.830 206 E CB -0.492 29.116 29.700 -0.154 0.000 0.751 206 E HN 0.155 nan 8.360 nan 0.000 0.456 207 D N 0.455 120.750 120.400 -0.174 0.000 2.084 207 D HA -0.168 4.473 4.640 0.002 0.000 0.194 207 D C 2.093 178.318 176.300 -0.125 0.000 0.990 207 D CA 1.004 54.929 54.000 -0.126 0.000 0.826 207 D CB -0.272 40.464 40.800 -0.106 0.000 0.971 207 D HN 0.261 nan 8.370 nan 0.000 0.453 208 I N 0.837 121.314 120.570 -0.155 0.000 2.163 208 I HA -0.232 3.939 4.170 0.002 0.000 0.243 208 I C 2.554 178.589 176.117 -0.136 0.000 1.085 208 I CA 0.960 62.179 61.300 -0.135 0.000 1.347 208 I CB -0.948 36.962 38.000 -0.151 0.000 1.044 208 I HN 0.056 nan 8.210 nan 0.000 0.408 209 L N -0.339 120.770 121.223 -0.190 0.000 2.109 209 L HA -0.119 4.222 4.340 0.002 0.000 0.207 209 L C 2.781 179.586 176.870 -0.108 0.000 1.086 209 L CA 0.915 55.655 54.840 -0.167 0.000 0.760 209 L CB -0.572 41.335 42.059 -0.252 0.000 0.910 209 L HN 0.145 nan 8.230 nan 0.000 0.437 210 R N 0.835 121.273 120.500 -0.103 0.000 2.073 210 R HA -0.169 4.173 4.340 0.002 0.000 0.234 210 R C 1.919 178.186 176.300 -0.055 0.000 1.134 210 R CA 1.921 57.979 56.100 -0.069 0.000 0.952 210 R CB -0.668 29.593 30.300 -0.064 0.000 0.850 210 R HN 0.548 nan 8.270 nan 0.000 0.433 211 N N 0.654 119.319 118.700 -0.059 0.000 2.521 211 N HA -0.108 4.634 4.740 0.002 0.000 0.188 211 N C 1.230 176.715 175.510 -0.042 0.000 1.146 211 N CA 0.821 53.843 53.050 -0.046 0.000 0.893 211 N CB 0.144 38.605 38.487 -0.043 0.000 0.975 211 N HN 0.018 nan 8.380 nan 0.000 0.451 212 K N -0.616 119.756 120.400 -0.047 0.000 2.372 212 K HA 0.168 4.490 4.320 0.002 0.000 0.200 212 K C 0.365 176.947 176.600 -0.030 0.000 1.022 212 K CA 0.353 56.617 56.287 -0.038 0.000 1.125 212 K CB 0.070 32.547 32.500 -0.038 0.000 0.855 212 K HN 0.396 nan 8.250 nan 0.000 0.524 213 G N 0.812 109.593 108.800 -0.030 0.000 2.159 213 G HA2 -0.216 3.745 3.960 0.002 0.000 0.227 213 G HA3 -0.216 3.745 3.960 0.002 0.000 0.227 213 G C -0.005 174.885 174.900 -0.018 0.000 0.986 213 G CA -0.060 45.027 45.100 -0.022 0.000 0.651 213 G HN 0.321 nan 8.290 nan 0.000 0.523 214 c N 2.063 120.648 118.600 -0.024 0.000 2.192 214 c HA 0.757 5.329 4.570 0.002 0.000 0.337 214 c C 1.323 175.398 174.090 -0.026 0.000 1.103 214 c CA -0.329 55.989 56.329 -0.018 0.000 1.581 214 c CB -0.508 41.991 42.510 -0.018 0.000 2.070 214 c HN 0.559 nan 8.230 nan 0.000 0.485 215 S N 0.000 115.690 115.700 -0.016 0.000 2.498 215 S HA 0.000 4.471 4.470 0.002 0.000 0.327 215 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 215 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 215 S HN 0.000 nan 8.310 nan 0.000 0.517