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 2q80_1_C DATA FIRST_RESID 6 DATA SEQUENCE ETVQRILLEP YKYLLQLPGK QVRTKLSQAF NHWLKVPEDK LQIIIEVTEM DATA SEQUENCE LHNASLLIDD IEDNSKLRRG FPVAHSIYGI PSVINSANYV YFLGLEKVLT DATA SEQUENCE LDHPDAVKLF TRQLLELHQG QGLDIYWRDN YTCPTEEEYK AMVLQKTGGL DATA SEQUENCE FGLAVGLMQL FSDYKEDLKP LLNTLGLFFQ IRDDYANLHS XXXXXXKSFC DATA SEQUENCE EDLTEGKFSF PTIHAIWSRP ESTQVQNILR QRTENIDIKK YCVHYLEDVG DATA SEQUENCE SFEYTRNTLK ELEAKAYKQI DARGGNPELV ALVKHLSKMF 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.606 176.600 0.010 0.000 1.382 6 E CA 0.000 56.404 56.400 0.006 0.000 0.976 6 E CB 0.000 29.708 29.700 0.014 0.000 0.812 7 T N -2.575 111.983 114.554 0.007 0.000 3.219 7 T HA 0.150 4.501 4.350 0.000 0.000 0.249 7 T C 1.896 176.595 174.700 -0.002 0.000 1.099 7 T CA 1.075 63.180 62.100 0.009 0.000 0.988 7 T CB -0.038 68.836 68.868 0.011 0.000 0.999 7 T HN 0.347 nan 8.240 nan 0.000 0.550 8 V N 1.393 121.299 119.914 -0.013 0.000 2.343 8 V HA -0.190 3.930 4.120 0.000 0.000 0.247 8 V C 2.928 178.993 176.094 -0.049 0.000 1.051 8 V CA 2.242 64.519 62.300 -0.038 0.000 1.036 8 V CB -0.775 31.017 31.823 -0.051 0.000 0.654 8 V HN 0.555 nan 8.190 nan 0.000 0.451 9 Q N 0.072 119.861 119.800 -0.018 0.000 2.173 9 Q HA -0.258 4.082 4.340 0.000 0.000 0.208 9 Q C 2.274 178.289 176.000 0.025 0.000 0.989 9 Q CA 2.010 57.824 55.803 0.019 0.000 0.872 9 Q CB -0.283 28.494 28.738 0.065 0.000 0.909 9 Q HN 0.486 nan 8.270 nan 0.000 0.420 10 R N -0.981 119.529 120.500 0.017 0.000 2.090 10 R HA -0.059 4.281 4.340 0.000 0.000 0.228 10 R C 2.225 178.528 176.300 0.004 0.000 1.110 10 R CA 1.507 57.620 56.100 0.022 0.000 0.973 10 R CB -0.088 30.227 30.300 0.025 0.000 0.869 10 R HN 0.269 nan 8.270 nan 0.000 0.440 11 I N 0.692 121.252 120.570 -0.017 0.000 2.233 11 I HA -0.139 4.031 4.170 0.000 0.000 0.243 11 I C 2.471 178.545 176.117 -0.072 0.000 1.093 11 I CA 0.865 62.145 61.300 -0.032 0.000 1.380 11 I CB -0.915 37.069 38.000 -0.028 0.000 1.067 11 I HN 0.226 nan 8.210 nan 0.000 0.413 12 L N -0.280 120.880 121.223 -0.104 0.000 2.042 12 L HA -0.185 4.155 4.340 0.000 0.000 0.210 12 L C 2.409 179.238 176.870 -0.069 0.000 1.076 12 L CA 1.683 56.424 54.840 -0.165 0.000 0.749 12 L CB -0.468 41.351 42.059 -0.400 0.000 0.893 12 L HN 0.299 nan 8.230 nan 0.000 0.432 13 L N -0.950 120.277 121.223 0.007 0.000 2.591 13 L HA -0.048 4.292 4.340 0.000 0.000 0.228 13 L C 2.276 179.173 176.870 0.045 0.000 1.133 13 L CA 0.085 54.981 54.840 0.092 0.000 0.880 13 L CB -0.202 41.947 42.059 0.149 0.000 1.033 13 L HN 0.296 nan 8.230 nan 0.000 0.450 14 E N 1.123 121.281 120.200 -0.070 0.000 2.058 14 E HA -0.225 4.125 4.350 0.000 0.000 0.194 14 E C -0.612 175.823 176.600 -0.275 0.000 0.997 14 E CA 1.463 57.776 56.400 -0.144 0.000 0.801 14 E CB -0.432 29.151 29.700 -0.194 0.000 0.746 14 E HN 0.312 nan 8.360 nan 0.000 0.450 15 P HA -0.182 nan 4.420 nan 0.000 0.215 15 P C 0.881 178.190 177.300 0.015 0.000 1.153 15 P CA 1.197 64.080 63.100 -0.361 0.000 0.853 15 P CB -0.194 31.342 31.700 -0.273 0.000 0.788 16 Y N 0.998 121.259 120.300 -0.065 0.000 2.145 16 Y HA -0.218 4.332 4.550 0.000 0.000 0.286 16 Y C 2.232 178.127 175.900 -0.008 0.000 1.145 16 Y CA 1.833 59.919 58.100 -0.023 0.000 1.148 16 Y CB -0.648 37.798 38.460 -0.023 0.000 0.981 16 Y HN -0.301 nan 8.280 nan 0.000 0.507 17 K N -0.173 120.236 120.400 0.015 0.000 2.044 17 K HA -0.270 4.050 4.320 0.000 0.000 0.210 17 K C 2.019 178.561 176.600 -0.097 0.000 1.049 17 K CA 2.036 58.284 56.287 -0.066 0.000 0.927 17 K CB -1.308 31.210 32.500 0.030 0.000 0.713 17 K HN 0.577 nan 8.250 nan 0.000 0.443 18 Y N 0.420 120.669 120.300 -0.085 0.000 2.102 18 Y HA -0.288 4.262 4.550 0.000 0.000 0.280 18 Y C 1.891 177.694 175.900 -0.161 0.000 1.178 18 Y CA 1.802 59.878 58.100 -0.041 0.000 1.146 18 Y CB -0.470 38.081 38.460 0.153 0.000 0.968 18 Y HN 0.071 nan 8.280 nan 0.000 0.504 19 L N 0.330 121.464 121.223 -0.147 0.000 2.191 19 L HA -0.189 4.151 4.340 0.000 0.000 0.212 19 L C 1.946 178.550 176.870 -0.444 0.000 1.103 19 L CA 1.490 56.156 54.840 -0.290 0.000 0.769 19 L CB -0.566 41.403 42.059 -0.150 0.000 0.908 19 L HN 0.394 nan 8.230 nan 0.000 0.438 20 L N -1.223 119.727 121.223 -0.456 0.000 2.622 20 L HA -0.144 4.196 4.340 0.000 0.000 0.233 20 L C 2.068 178.718 176.870 -0.366 0.000 1.156 20 L CA 0.406 55.010 54.840 -0.394 0.000 0.866 20 L CB -0.567 41.274 42.059 -0.363 0.000 0.980 20 L HN 0.432 nan 8.230 nan 0.000 0.448 21 Q N -0.289 119.202 119.800 -0.516 0.000 2.311 21 Q HA 0.007 4.347 4.340 0.000 0.000 0.203 21 Q C 0.141 175.724 176.000 -0.694 0.000 0.954 21 Q CA 0.285 55.747 55.803 -0.568 0.000 0.885 21 Q CB 0.183 28.483 28.738 -0.730 0.000 0.963 21 Q HN 0.309 nan 8.270 nan 0.000 0.471 22 L N 1.988 122.767 121.223 -0.740 0.000 2.426 22 L HA 0.150 4.490 4.340 0.000 0.000 0.271 22 L C -1.934 174.829 176.870 -0.179 0.000 1.169 22 L CA -1.441 53.090 54.840 -0.516 0.000 0.836 22 L CB -0.302 41.543 42.059 -0.356 0.000 1.112 22 L HN -0.052 nan 8.230 nan 0.000 0.465 23 P HA 0.360 nan 4.420 nan 0.000 0.270 23 P C 0.561 177.882 177.300 0.034 0.000 1.223 23 P CA 0.186 63.304 63.100 0.031 0.000 0.785 23 P CB 0.769 32.523 31.700 0.091 0.000 0.923 24 G N 0.251 109.079 108.800 0.048 0.000 2.738 24 G HA2 -0.165 3.795 3.960 0.000 0.000 0.195 24 G HA3 -0.165 3.795 3.960 0.000 0.000 0.195 24 G C 1.092 176.024 174.900 0.053 0.000 1.001 24 G CA 0.020 45.164 45.100 0.073 0.000 0.759 24 G HN 0.540 nan 8.290 nan 0.000 0.494 25 K N 0.370 120.783 120.400 0.022 0.000 2.062 25 K HA 0.019 4.340 4.320 0.000 0.000 0.205 25 K C 2.826 179.433 176.600 0.012 0.000 1.051 25 K CA 2.123 58.415 56.287 0.008 0.000 0.941 25 K CB -0.248 32.246 32.500 -0.011 0.000 0.719 25 K HN 0.560 nan 8.250 nan 0.000 0.440 26 Q N 0.525 120.336 119.800 0.019 0.000 2.181 26 Q HA -0.094 4.246 4.340 0.000 0.000 0.205 26 Q C 2.128 178.145 176.000 0.027 0.000 0.980 26 Q CA 1.884 57.696 55.803 0.015 0.000 0.862 26 Q CB -0.938 27.808 28.738 0.013 0.000 0.905 26 Q HN 0.226 nan 8.270 nan 0.000 0.429 27 V N 0.651 120.598 119.914 0.056 0.000 2.323 27 V HA -0.246 3.874 4.120 0.000 0.000 0.244 27 V C 2.579 178.706 176.094 0.055 0.000 1.041 27 V CA 1.914 64.271 62.300 0.095 0.000 1.025 27 V CB -0.551 31.373 31.823 0.168 0.000 0.656 27 V HN 0.644 nan 8.190 nan 0.000 0.451 28 R N -0.191 120.306 120.500 -0.004 0.000 2.105 28 R HA -0.154 4.186 4.340 0.000 0.000 0.239 28 R C 2.283 178.566 176.300 -0.029 0.000 1.135 28 R CA 1.962 58.020 56.100 -0.070 0.000 0.967 28 R CB -0.696 29.545 30.300 -0.098 0.000 0.861 28 R HN 0.542 nan 8.270 nan 0.000 0.442 29 T N 0.848 115.399 114.554 -0.004 0.000 2.821 29 T HA -0.116 4.234 4.350 0.000 0.000 0.267 29 T C 2.294 177.006 174.700 0.021 0.000 1.046 29 T CA 1.924 64.027 62.100 0.005 0.000 1.139 29 T CB -0.190 68.678 68.868 0.001 0.000 0.871 29 T HN 0.442 nan 8.240 nan 0.000 0.454 30 K N 1.531 121.950 120.400 0.031 0.000 2.026 30 K HA 0.110 4.430 4.320 0.000 0.000 0.208 30 K C 2.283 178.935 176.600 0.086 0.000 1.048 30 K CA 1.239 57.550 56.287 0.039 0.000 0.929 30 K CB -1.412 31.108 32.500 0.034 0.000 0.713 30 K HN 0.400 nan 8.250 nan 0.000 0.439 31 L N 0.552 121.854 121.223 0.131 0.000 1.990 31 L HA -0.225 4.115 4.340 0.000 0.000 0.213 31 L C 2.952 179.974 176.870 0.254 0.000 1.072 31 L CA 1.784 56.768 54.840 0.240 0.000 0.755 31 L CB -0.511 41.653 42.059 0.176 0.000 0.889 31 L HN 0.536 nan 8.230 nan 0.000 0.432 32 S N -0.578 115.189 115.700 0.112 0.000 2.369 32 S HA -0.312 4.158 4.470 0.000 0.000 0.225 32 S C 1.945 176.618 174.600 0.120 0.000 1.043 32 S CA 1.943 60.199 58.200 0.094 0.000 1.074 32 S CB -0.183 63.036 63.200 0.033 0.000 0.962 32 S HN 0.446 nan 8.310 nan 0.000 0.433 33 Q N 0.115 119.958 119.800 0.072 0.000 2.170 33 Q HA -0.052 4.288 4.340 0.000 0.000 0.203 33 Q C 2.449 178.460 176.000 0.019 0.000 0.976 33 Q CA 1.423 57.249 55.803 0.037 0.000 0.858 33 Q CB -0.335 28.405 28.738 0.003 0.000 0.907 33 Q HN 0.683 nan 8.270 nan 0.000 0.433 34 A N 0.148 122.988 122.820 0.034 0.000 1.872 34 A HA -0.125 4.196 4.320 0.000 0.000 0.214 34 A C 1.740 179.201 177.584 -0.205 0.000 1.187 34 A CA 0.962 52.932 52.037 -0.111 0.000 0.614 34 A CB -0.657 18.296 19.000 -0.077 0.000 0.826 34 A HN 0.307 nan 8.150 nan 0.000 0.442 35 F N 0.097 120.036 119.950 -0.018 0.000 2.186 35 F HA -0.124 4.403 4.527 0.000 0.000 0.299 35 F C 2.196 178.023 175.800 0.046 0.000 1.090 35 F CA 1.460 59.513 58.000 0.087 0.000 1.307 35 F CB -0.370 38.737 39.000 0.179 0.000 1.019 35 F HN 0.243 nan 8.300 nan 0.000 0.489 36 N N -0.524 118.289 118.700 0.188 0.000 2.430 36 N HA -0.251 4.489 4.740 0.000 0.000 0.186 36 N C 1.699 177.220 175.510 0.019 0.000 1.032 36 N CA 0.971 54.082 53.050 0.103 0.000 0.893 36 N CB -0.316 38.217 38.487 0.078 0.000 0.957 36 N HN 0.309 nan 8.380 nan 0.000 0.442 37 H N -0.971 117.992 119.070 -0.179 0.000 2.319 37 H HA -0.146 4.410 4.556 0.000 0.000 0.297 37 H C 1.393 176.559 175.328 -0.270 0.000 1.097 37 H CA 2.234 58.104 56.048 -0.296 0.000 1.285 37 H CB -0.201 29.248 29.762 -0.522 0.000 1.368 37 H HN 0.305 nan 8.280 nan 0.000 0.495 38 W N -0.006 121.095 121.300 -0.332 0.000 2.441 38 W HA 0.017 4.677 4.660 0.000 0.000 0.302 38 W C 2.323 178.545 176.519 -0.496 0.000 1.191 38 W CA 0.575 57.525 57.345 -0.659 0.000 1.327 38 W CB -0.800 28.064 29.460 -0.993 0.000 1.128 38 W HN 0.269 nan 8.180 nan 0.000 0.522 39 L N 0.260 121.490 121.223 0.011 0.000 2.162 39 L HA 0.006 4.346 4.340 0.000 0.000 0.205 39 L C 1.199 178.127 176.870 0.097 0.000 1.086 39 L CA 0.777 55.678 54.840 0.101 0.000 0.778 39 L CB -0.689 41.479 42.059 0.182 0.000 0.928 39 L HN -0.228 nan 8.230 nan 0.000 0.446 40 K N 1.055 121.490 120.400 0.057 0.000 3.257 40 K HA -0.146 4.174 4.320 0.000 0.000 0.270 40 K C -0.558 176.084 176.600 0.071 0.000 0.984 40 K CA 0.101 56.415 56.287 0.046 0.000 0.739 40 K CB -1.812 30.705 32.500 0.027 0.000 1.351 40 K HN 0.087 nan 8.250 nan 0.000 0.463 41 V N 1.391 121.354 119.914 0.082 0.000 2.740 41 V HA 0.051 4.171 4.120 0.000 0.000 0.303 41 V C -1.402 174.713 176.094 0.036 0.000 1.054 41 V CA -0.955 61.396 62.300 0.085 0.000 1.106 41 V CB 0.401 32.276 31.823 0.087 0.000 0.957 41 V HN 0.270 nan 8.190 nan 0.000 0.486 42 P HA 0.245 nan 4.420 nan 0.000 0.266 42 P C 0.860 178.130 177.300 -0.051 0.000 1.195 42 P CA 0.542 63.630 63.100 -0.020 0.000 0.768 42 P CB 0.487 32.165 31.700 -0.036 0.000 0.838 43 E N 2.819 122.996 120.200 -0.037 0.000 2.058 43 E HA -0.274 4.076 4.350 0.000 0.000 0.194 43 E C 1.392 177.954 176.600 -0.062 0.000 0.997 43 E CA 2.060 58.437 56.400 -0.038 0.000 0.801 43 E CB -1.546 28.140 29.700 -0.024 0.000 0.746 43 E HN 0.747 nan 8.360 nan 0.000 0.450 44 D N 1.070 121.425 120.400 -0.076 0.000 2.116 44 D HA -0.228 4.412 4.640 0.000 0.000 0.193 44 D C 1.771 177.987 176.300 -0.140 0.000 0.998 44 D CA 1.759 55.704 54.000 -0.091 0.000 0.836 44 D CB -0.306 40.442 40.800 -0.085 0.000 0.951 44 D HN 0.347 nan 8.370 nan 0.000 0.449 45 K N -0.182 120.081 120.400 -0.230 0.000 2.062 45 K HA -0.001 4.319 4.320 0.000 0.000 0.205 45 K C 2.286 178.761 176.600 -0.208 0.000 1.051 45 K CA 0.231 56.295 56.287 -0.373 0.000 0.941 45 K CB -0.747 31.256 32.500 -0.828 0.000 0.719 45 K HN 0.213 nan 8.250 nan 0.000 0.440 46 L N 2.110 123.256 121.223 -0.127 0.000 2.046 46 L HA -0.178 4.162 4.340 0.000 0.000 0.208 46 L C 2.238 179.087 176.870 -0.035 0.000 1.077 46 L CA 1.734 56.545 54.840 -0.048 0.000 0.747 46 L CB -0.416 41.631 42.059 -0.019 0.000 0.896 46 L HN 0.127 nan 8.230 nan 0.000 0.432 47 Q N -0.407 119.367 119.800 -0.043 0.000 2.124 47 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 47 Q C 2.357 178.343 176.000 -0.023 0.000 0.977 47 Q CA 1.892 57.678 55.803 -0.027 0.000 0.850 47 Q CB -0.295 28.427 28.738 -0.027 0.000 0.901 47 Q HN 0.606 nan 8.270 nan 0.000 0.429 48 I N 0.319 120.866 120.570 -0.039 0.000 2.226 48 I HA -0.270 3.901 4.170 0.000 0.000 0.245 48 I C 2.285 178.402 176.117 0.000 0.000 1.100 48 I CA 0.998 62.283 61.300 -0.025 0.000 1.374 48 I CB -0.379 37.594 38.000 -0.045 0.000 1.057 48 I HN 0.120 nan 8.210 nan 0.000 0.413 49 I N 0.878 121.449 120.570 0.002 0.000 2.142 49 I HA -0.305 3.865 4.170 0.000 0.000 0.240 49 I C 2.543 178.671 176.117 0.019 0.000 1.078 49 I CA 1.682 63.000 61.300 0.030 0.000 1.343 49 I CB -0.288 37.738 38.000 0.042 0.000 1.046 49 I HN 0.112 nan 8.210 nan 0.000 0.405 50 I N 0.668 121.242 120.570 0.007 0.000 2.194 50 I HA -0.343 3.827 4.170 0.000 0.000 0.246 50 I C 2.467 178.593 176.117 0.014 0.000 1.093 50 I CA 1.699 63.001 61.300 0.003 0.000 1.355 50 I CB -0.375 37.625 38.000 -0.000 0.000 1.046 50 I HN 0.267 nan 8.210 nan 0.000 0.413 51 E N -0.041 120.170 120.200 0.019 0.000 2.077 51 E HA -0.174 4.177 4.350 0.000 0.000 0.193 51 E C 2.291 178.918 176.600 0.046 0.000 0.989 51 E CA 1.321 57.741 56.400 0.033 0.000 0.800 51 E CB 0.009 29.722 29.700 0.022 0.000 0.746 51 E HN 0.290 nan 8.360 nan 0.000 0.452 52 V N 0.928 120.870 119.914 0.046 0.000 2.343 52 V HA -0.252 3.868 4.120 0.000 0.000 0.247 52 V C 2.226 178.370 176.094 0.083 0.000 1.051 52 V CA 2.146 64.490 62.300 0.074 0.000 1.036 52 V CB -0.710 31.171 31.823 0.097 0.000 0.654 52 V HN 0.352 nan 8.190 nan 0.000 0.451 53 T N -0.578 114.006 114.554 0.051 0.000 2.788 53 T HA -0.230 4.120 4.350 0.000 0.000 0.268 53 T C 1.850 176.583 174.700 0.056 0.000 1.044 53 T CA 1.673 63.786 62.100 0.021 0.000 1.139 53 T CB -0.211 68.631 68.868 -0.042 0.000 0.867 53 T HN 0.629 nan 8.240 nan 0.000 0.454 54 E N 0.769 121.009 120.200 0.067 0.000 2.077 54 E HA -0.136 4.214 4.350 0.000 0.000 0.193 54 E C 2.181 178.891 176.600 0.184 0.000 0.989 54 E CA 1.061 57.530 56.400 0.114 0.000 0.800 54 E CB -0.156 29.601 29.700 0.095 0.000 0.746 54 E HN 0.498 nan 8.360 nan 0.000 0.452 55 M N 0.232 119.924 119.600 0.154 0.000 2.099 55 M HA -0.150 4.330 4.480 0.000 0.000 0.262 55 M C 2.434 178.782 176.300 0.080 0.000 1.067 55 M CA 1.295 56.659 55.300 0.106 0.000 1.124 55 M CB -0.199 32.382 32.600 -0.033 0.000 1.353 55 M HN 0.167 nan 8.290 nan 0.000 0.410 56 L N -1.349 119.941 121.223 0.112 0.000 2.072 56 L HA -0.210 4.130 4.340 0.000 0.000 0.205 56 L C 2.716 179.674 176.870 0.147 0.000 1.079 56 L CA 1.188 56.117 54.840 0.149 0.000 0.752 56 L CB -1.031 41.122 42.059 0.157 0.000 0.906 56 L HN 0.440 nan 8.230 nan 0.000 0.436 57 H N 0.655 119.740 119.070 0.025 0.000 2.267 57 H HA -0.189 4.367 4.556 0.000 0.000 0.297 57 H C 2.000 177.336 175.328 0.013 0.000 1.080 57 H CA 2.019 58.065 56.048 -0.004 0.000 1.278 57 H CB 0.277 30.012 29.762 -0.044 0.000 1.365 57 H HN 0.314 nan 8.280 nan 0.000 0.489 58 N N 0.630 119.318 118.700 -0.020 0.000 2.104 58 N HA -0.122 4.619 4.740 0.000 0.000 0.190 58 N C 2.045 177.532 175.510 -0.038 0.000 1.024 58 N CA 1.223 54.232 53.050 -0.069 0.000 0.853 58 N CB -0.640 37.889 38.487 0.070 0.000 1.008 58 N HN 0.441 nan 8.380 nan 0.000 0.424 59 A N 0.782 123.576 122.820 -0.042 0.000 1.902 59 A HA -0.162 4.158 4.320 0.000 0.000 0.217 59 A C 2.424 179.831 177.584 -0.295 0.000 1.181 59 A CA 2.242 54.117 52.037 -0.270 0.000 0.623 59 A CB -0.868 17.748 19.000 -0.640 0.000 0.818 59 A HN 0.481 nan 8.150 nan 0.000 0.443 60 S N -0.065 115.543 115.700 -0.153 0.000 2.402 60 S HA -0.055 4.415 4.470 0.000 0.000 0.229 60 S C 1.876 176.434 174.600 -0.070 0.000 1.021 60 S CA 1.318 59.506 58.200 -0.020 0.000 0.974 60 S CB -0.701 62.551 63.200 0.086 0.000 0.800 60 S HN 0.446 nan 8.310 nan 0.000 0.484 61 L N 0.731 121.867 121.223 -0.144 0.000 2.046 61 L HA -0.010 4.330 4.340 0.000 0.000 0.208 61 L C 2.652 179.497 176.870 -0.041 0.000 1.077 61 L CA 1.084 55.851 54.840 -0.121 0.000 0.747 61 L CB -0.695 41.234 42.059 -0.215 0.000 0.896 61 L HN 0.305 nan 8.230 nan 0.000 0.432 62 L N -0.511 120.691 121.223 -0.035 0.000 2.081 62 L HA -0.269 4.072 4.340 0.000 0.000 0.212 62 L C 2.531 179.409 176.870 0.013 0.000 1.080 62 L CA 1.103 55.956 54.840 0.021 0.000 0.754 62 L CB -0.397 41.673 42.059 0.019 0.000 0.893 62 L HN 0.270 nan 8.230 nan 0.000 0.433 63 I N -0.359 120.199 120.570 -0.020 0.000 2.233 63 I HA -0.249 3.921 4.170 0.000 0.000 0.243 63 I C 2.232 178.339 176.117 -0.016 0.000 1.093 63 I CA 1.435 62.728 61.300 -0.012 0.000 1.380 63 I CB -1.109 36.908 38.000 0.030 0.000 1.067 63 I HN 0.280 nan 8.210 nan 0.000 0.413 64 D N 1.408 121.802 120.400 -0.009 0.000 2.133 64 D HA -0.250 4.390 4.640 0.000 0.000 0.192 64 D C 1.631 177.941 176.300 0.017 0.000 1.001 64 D CA 1.645 55.646 54.000 0.002 0.000 0.844 64 D CB 0.076 40.881 40.800 0.008 0.000 0.944 64 D HN 0.200 nan 8.370 nan 0.000 0.447 65 D N -0.485 119.939 120.400 0.041 0.000 2.178 65 D HA -0.116 4.524 4.640 0.000 0.000 0.201 65 D C 2.195 178.504 176.300 0.014 0.000 0.980 65 D CA 0.576 54.637 54.000 0.102 0.000 0.842 65 D CB -0.183 40.739 40.800 0.204 0.000 0.948 65 D HN 0.413 nan 8.370 nan 0.000 0.472 66 I N 0.834 121.296 120.570 -0.179 0.000 2.233 66 I HA -0.199 3.971 4.170 0.000 0.000 0.243 66 I C 2.204 178.232 176.117 -0.149 0.000 1.093 66 I CA 0.955 62.025 61.300 -0.383 0.000 1.380 66 I CB -0.136 37.663 38.000 -0.336 0.000 1.067 66 I HN -0.073 nan 8.210 nan 0.000 0.413 67 E N 0.733 120.892 120.200 -0.070 0.000 2.085 67 E HA -0.239 4.111 4.350 0.000 0.000 0.194 67 E C 1.214 177.810 176.600 -0.006 0.000 0.994 67 E CA 1.438 57.822 56.400 -0.027 0.000 0.801 67 E CB -0.019 29.675 29.700 -0.011 0.000 0.743 67 E HN 0.451 nan 8.360 nan 0.000 0.453 68 D N -0.534 119.872 120.400 0.011 0.000 2.350 68 D HA -0.020 4.621 4.640 0.000 0.000 0.213 68 D C 0.119 176.448 176.300 0.048 0.000 1.031 68 D CA 0.171 54.192 54.000 0.035 0.000 0.861 68 D CB 0.022 40.853 40.800 0.053 0.000 0.926 68 D HN 0.035 nan 8.370 nan 0.000 0.520 69 N N -0.059 118.674 118.700 0.055 0.000 2.747 69 N HA -0.196 4.544 4.740 0.000 0.000 0.249 69 N C -0.949 174.640 175.510 0.131 0.000 1.107 69 N CA 0.421 53.529 53.050 0.098 0.000 0.707 69 N CB -1.359 37.167 38.487 0.064 0.000 1.054 69 N HN -0.098 nan 8.380 nan 0.000 0.555 70 S N -0.750 115.042 115.700 0.154 0.000 2.593 70 S HA 0.245 4.716 4.470 0.000 0.000 0.269 70 S C 1.302 175.973 174.600 0.118 0.000 1.334 70 S CA -0.045 58.232 58.200 0.129 0.000 1.015 70 S CB 1.489 64.764 63.200 0.126 0.000 0.912 70 S HN 0.348 nan 8.310 nan 0.000 0.541 71 K N 0.393 120.837 120.400 0.074 0.000 2.306 71 K HA 0.369 4.689 4.320 0.000 0.000 0.200 71 K C 0.242 176.866 176.600 0.041 0.000 1.083 71 K CA 0.390 56.697 56.287 0.035 0.000 0.959 71 K CB -0.119 32.401 32.500 0.035 0.000 0.994 71 K HN 0.541 nan 8.250 nan 0.000 0.492 72 L N 0.374 121.641 121.223 0.073 0.000 2.370 72 L HA 0.591 4.932 4.340 0.000 0.000 0.266 72 L C -0.422 176.520 176.870 0.121 0.000 1.002 72 L CA -1.060 53.840 54.840 0.100 0.000 0.818 72 L CB 2.182 44.292 42.059 0.084 0.000 1.325 72 L HN 0.016 nan 8.230 nan 0.000 0.418 73 R N 2.087 122.682 120.500 0.158 0.000 2.513 73 R HA 0.438 4.778 4.340 0.000 0.000 0.301 73 R C -0.562 175.850 176.300 0.187 0.000 0.968 73 R CA -0.634 55.556 56.100 0.149 0.000 0.872 73 R CB 0.957 31.334 30.300 0.129 0.000 1.177 73 R HN 0.555 nan 8.270 nan 0.000 0.444 74 R N 2.888 123.482 120.500 0.157 0.000 3.322 74 R HA -0.204 4.136 4.340 0.000 0.000 0.253 74 R C 0.624 177.051 176.300 0.212 0.000 0.987 74 R CA 1.122 57.327 56.100 0.175 0.000 0.666 74 R CB -2.171 28.236 30.300 0.177 0.000 1.072 74 R HN 1.222 nan 8.270 nan 0.000 0.447 75 G N -1.634 107.240 108.800 0.122 0.000 2.212 75 G HA2 -0.373 3.587 3.960 0.000 0.000 0.266 75 G HA3 -0.373 3.587 3.960 0.000 0.000 0.266 75 G C 0.135 174.992 174.900 -0.072 0.000 0.978 75 G CA 0.612 45.716 45.100 0.007 0.000 0.632 75 G HN 0.378 nan 8.290 nan 0.000 0.537 76 F N 1.413 121.388 119.950 0.043 0.000 2.458 76 F HA 0.574 5.102 4.527 0.000 0.000 0.330 76 F C -1.831 174.037 175.800 0.114 0.000 1.082 76 F CA -2.441 55.601 58.000 0.070 0.000 0.995 76 F CB 1.710 40.729 39.000 0.031 0.000 1.170 76 F HN -0.210 nan 8.300 nan 0.000 0.478 77 P HA -0.021 nan 4.420 nan 0.000 0.265 77 P C -0.782 176.668 177.300 0.250 0.000 1.187 77 P CA -0.150 63.073 63.100 0.206 0.000 0.766 77 P CB 0.222 32.004 31.700 0.136 0.000 0.820 78 V N 0.752 120.723 119.914 0.095 0.000 2.740 78 V HA 0.216 4.336 4.120 0.000 0.000 0.303 78 V C 1.547 177.627 176.094 -0.022 0.000 1.054 78 V CA 0.388 62.737 62.300 0.082 0.000 1.106 78 V CB -0.236 31.601 31.823 0.024 0.000 0.957 78 V HN 0.684 nan 8.190 nan 0.000 0.486 79 A N 3.464 126.356 122.820 0.119 0.000 1.903 79 A HA -0.237 4.083 4.320 0.000 0.000 0.219 79 A C 2.004 179.614 177.584 0.043 0.000 1.191 79 A CA 2.288 54.350 52.037 0.043 0.000 0.638 79 A CB -1.179 17.940 19.000 0.199 0.000 0.823 79 A HN 1.323 nan 8.150 nan 0.000 0.451 80 H N -0.154 118.948 119.070 0.052 0.000 2.495 80 H HA -0.034 4.522 4.556 0.000 0.000 0.287 80 H C 2.010 177.343 175.328 0.009 0.000 1.033 80 H CA 1.679 57.758 56.048 0.052 0.000 1.307 80 H CB -0.915 28.875 29.762 0.046 0.000 1.401 80 H HN 0.582 nan 8.280 nan 0.000 0.555 81 S N 0.791 116.188 115.700 -0.506 0.000 2.419 81 S HA -0.068 4.402 4.470 0.000 0.000 0.233 81 S C 2.075 176.541 174.600 -0.224 0.000 1.016 81 S CA 0.993 58.991 58.200 -0.336 0.000 0.974 81 S CB -0.492 62.523 63.200 -0.309 0.000 0.786 81 S HN 0.429 nan 8.310 nan 0.000 0.492 82 I N -1.129 119.271 120.570 -0.284 0.000 2.685 82 I HA 0.119 4.289 4.170 0.000 0.000 0.251 82 I C 1.764 177.642 176.117 -0.399 0.000 1.102 82 I CA 0.697 61.743 61.300 -0.425 0.000 1.442 82 I CB -0.101 37.445 38.000 -0.757 0.000 1.194 82 I HN 0.187 nan 8.210 nan 0.000 0.448 83 Y N 1.220 121.446 120.300 -0.124 0.000 2.500 83 Y HA 0.398 4.948 4.550 0.000 0.000 0.270 83 Y C 1.192 177.085 175.900 -0.013 0.000 1.134 83 Y CA 0.292 58.355 58.100 -0.061 0.000 1.293 83 Y CB -0.091 38.336 38.460 -0.056 0.000 1.063 83 Y HN 0.196 nan 8.280 nan 0.000 0.534 84 G N 0.231 109.112 108.800 0.136 0.000 2.705 84 G HA2 -0.221 3.739 3.960 0.000 0.000 0.686 84 G HA3 -0.221 3.739 3.960 0.000 0.000 0.686 84 G C 0.435 175.432 174.900 0.162 0.000 1.285 84 G CA -0.284 44.892 45.100 0.127 0.000 0.800 84 G HN 0.202 nan 8.290 nan 0.000 0.611 85 I N 1.669 122.324 120.570 0.143 0.000 2.142 85 I HA -0.099 4.071 4.170 0.000 0.000 0.240 85 I C 0.332 176.483 176.117 0.058 0.000 1.078 85 I CA 1.904 63.256 61.300 0.087 0.000 1.343 85 I CB -0.815 37.201 38.000 0.027 0.000 1.046 85 I HN 0.471 nan 8.210 nan 0.000 0.405 86 P HA -0.146 nan 4.420 nan 0.000 0.215 86 P C 1.704 179.030 177.300 0.042 0.000 1.157 86 P CA 1.732 64.857 63.100 0.042 0.000 0.874 86 P CB -0.046 31.676 31.700 0.038 0.000 0.790 87 S N -0.799 114.932 115.700 0.052 0.000 2.382 87 S HA -0.102 4.368 4.470 0.000 0.000 0.228 87 S C 2.051 176.668 174.600 0.029 0.000 1.027 87 S CA 1.195 59.418 58.200 0.038 0.000 0.991 87 S CB -1.325 61.911 63.200 0.061 0.000 0.823 87 S HN -0.032 nan 8.310 nan 0.000 0.469 88 V N 2.155 122.105 119.914 0.060 0.000 2.323 88 V HA -0.114 4.006 4.120 0.000 0.000 0.244 88 V C 2.139 178.255 176.094 0.037 0.000 1.041 88 V CA 1.348 63.680 62.300 0.053 0.000 1.025 88 V CB -0.663 31.224 31.823 0.107 0.000 0.656 88 V HN 0.426 nan 8.190 nan 0.000 0.451 89 I N 0.620 121.212 120.570 0.037 0.000 2.118 89 I HA -0.329 3.841 4.170 0.000 0.000 0.241 89 I C 2.442 178.598 176.117 0.065 0.000 1.070 89 I CA 2.360 63.687 61.300 0.044 0.000 1.327 89 I CB -0.585 37.442 38.000 0.045 0.000 1.034 89 I HN 0.392 nan 8.210 nan 0.000 0.405 90 N N 0.181 118.916 118.700 0.059 0.000 2.104 90 N HA -0.213 4.528 4.740 0.000 0.000 0.190 90 N C 1.967 177.528 175.510 0.085 0.000 1.024 90 N CA 1.761 54.853 53.050 0.071 0.000 0.853 90 N CB -0.092 38.412 38.487 0.029 0.000 1.008 90 N HN 0.168 nan 8.380 nan 0.000 0.424 91 S N -0.907 114.821 115.700 0.047 0.000 2.356 91 S HA -0.021 4.450 4.470 0.000 0.000 0.223 91 S C 1.911 176.549 174.600 0.064 0.000 1.032 91 S CA 1.217 59.453 58.200 0.061 0.000 1.005 91 S CB -0.600 62.607 63.200 0.011 0.000 0.867 91 S HN 0.517 nan 8.310 nan 0.000 0.449 92 A N 2.045 124.865 122.820 -0.000 0.000 1.858 92 A HA -0.137 4.183 4.320 0.000 0.000 0.216 92 A C 1.967 179.429 177.584 -0.203 0.000 1.190 92 A CA 1.965 53.916 52.037 -0.143 0.000 0.617 92 A CB -1.077 17.827 19.000 -0.160 0.000 0.827 92 A HN 0.577 nan 8.150 nan 0.000 0.443 93 N N -1.350 117.368 118.700 0.031 0.000 2.104 93 N HA -0.189 4.551 4.740 0.000 0.000 0.190 93 N C 1.513 177.233 175.510 0.349 0.000 1.024 93 N CA 1.667 54.870 53.050 0.254 0.000 0.853 93 N CB -0.668 38.029 38.487 0.349 0.000 1.008 93 N HN 0.626 nan 8.380 nan 0.000 0.424 94 Y N 1.388 121.781 120.300 0.155 0.000 2.165 94 Y HA -0.160 4.390 4.550 0.000 0.000 0.286 94 Y C 2.146 178.097 175.900 0.085 0.000 1.155 94 Y CA 1.095 59.292 58.100 0.161 0.000 1.164 94 Y CB -0.459 38.030 38.460 0.049 0.000 0.978 94 Y HN -0.151 nan 8.280 nan 0.000 0.513 95 V N -0.811 119.040 119.914 -0.106 0.000 2.453 95 V HA -0.282 3.838 4.120 0.000 0.000 0.247 95 V C 2.002 177.960 176.094 -0.227 0.000 1.048 95 V CA 1.679 63.778 62.300 -0.335 0.000 1.049 95 V CB -0.997 30.521 31.823 -0.508 0.000 0.672 95 V HN 0.365 nan 8.190 nan 0.000 0.457 96 Y N -0.143 120.035 120.300 -0.204 0.000 2.102 96 Y HA -0.244 4.306 4.550 0.000 0.000 0.280 96 Y C 2.210 177.926 175.900 -0.307 0.000 1.178 96 Y CA 1.686 59.613 58.100 -0.290 0.000 1.146 96 Y CB -0.904 37.250 38.460 -0.511 0.000 0.968 96 Y HN 0.274 nan 8.280 nan 0.000 0.504 97 F N -1.666 118.345 119.950 0.102 0.000 2.512 97 F HA -0.018 4.509 4.527 0.000 0.000 0.296 97 F C 2.103 177.822 175.800 -0.135 0.000 1.110 97 F CA 0.478 58.474 58.000 -0.007 0.000 1.446 97 F CB -0.725 38.269 39.000 -0.010 0.000 1.092 97 F HN -0.042 nan 8.300 nan 0.000 0.554 98 L N -0.585 120.570 121.223 -0.113 0.000 2.156 98 L HA -0.067 4.273 4.340 0.000 0.000 0.208 98 L C 2.684 179.485 176.870 -0.115 0.000 1.095 98 L CA 1.126 55.844 54.840 -0.202 0.000 0.770 98 L CB -1.179 40.657 42.059 -0.371 0.000 0.914 98 L HN 0.254 nan 8.230 nan 0.000 0.439 99 G N 0.409 109.170 108.800 -0.065 0.000 2.433 99 G HA2 -0.305 3.656 3.960 0.000 0.000 0.216 99 G HA3 -0.305 3.656 3.960 0.000 0.000 0.216 99 G C 1.531 176.395 174.900 -0.060 0.000 1.186 99 G CA 0.791 45.901 45.100 0.018 0.000 0.779 99 G HN 0.223 nan 8.290 nan 0.000 0.543 100 L N 0.845 121.983 121.223 -0.142 0.000 2.042 100 L HA -0.031 4.309 4.340 0.000 0.000 0.210 100 L C 2.579 179.286 176.870 -0.271 0.000 1.076 100 L CA 2.688 57.242 54.840 -0.478 0.000 0.749 100 L CB -0.730 41.136 42.059 -0.322 0.000 0.893 100 L HN 0.465 nan 8.230 nan 0.000 0.432 101 E N -0.625 119.500 120.200 -0.125 0.000 2.118 101 E HA -0.318 4.032 4.350 0.000 0.000 0.195 101 E C 2.205 178.754 176.600 -0.085 0.000 0.992 101 E CA 1.534 57.882 56.400 -0.088 0.000 0.804 101 E CB -0.027 29.634 29.700 -0.064 0.000 0.741 101 E HN 0.543 nan 8.360 nan 0.000 0.458 102 K N -0.128 120.221 120.400 -0.084 0.000 2.031 102 K HA -0.072 4.248 4.320 0.000 0.000 0.205 102 K C 2.038 178.606 176.600 -0.053 0.000 1.049 102 K CA 1.007 57.260 56.287 -0.056 0.000 0.939 102 K CB 0.033 32.510 32.500 -0.038 0.000 0.717 102 K HN -0.018 nan 8.250 nan 0.000 0.438 103 V N 1.884 121.744 119.914 -0.090 0.000 2.317 103 V HA -0.304 3.816 4.120 0.000 0.000 0.251 103 V C 2.211 178.270 176.094 -0.058 0.000 1.065 103 V CA 1.811 64.062 62.300 -0.082 0.000 1.049 103 V CB -0.462 31.228 31.823 -0.221 0.000 0.651 103 V HN 0.358 nan 8.190 nan 0.000 0.450 104 L N 0.657 121.824 121.223 -0.093 0.000 2.187 104 L HA -0.178 4.162 4.340 0.000 0.000 0.213 104 L C 2.552 179.417 176.870 -0.007 0.000 1.100 104 L CA 1.988 56.799 54.840 -0.048 0.000 0.765 104 L CB -0.899 41.123 42.059 -0.060 0.000 0.904 104 L HN 0.631 nan 8.230 nan 0.000 0.437 105 T N -3.426 111.121 114.554 -0.010 0.000 3.160 105 T HA 0.003 4.353 4.350 0.000 0.000 0.257 105 T C 1.613 176.323 174.700 0.017 0.000 1.147 105 T CA 0.297 62.397 62.100 -0.001 0.000 1.064 105 T CB -0.179 68.680 68.868 -0.014 0.000 0.949 105 T HN 0.261 nan 8.240 nan 0.000 0.526 106 L N 0.451 121.707 121.223 0.055 0.000 2.240 106 L HA 0.137 4.477 4.340 0.000 0.000 0.211 106 L C 1.229 178.219 176.870 0.201 0.000 1.106 106 L CA 0.820 55.733 54.840 0.121 0.000 0.793 106 L CB -0.522 41.686 42.059 0.248 0.000 0.927 106 L HN 0.309 nan 8.230 nan 0.000 0.446 107 D N -0.793 119.699 120.400 0.153 0.000 2.870 107 D HA -0.250 4.391 4.640 0.000 0.000 0.228 107 D C 0.072 176.483 176.300 0.185 0.000 1.147 107 D CA 0.532 54.608 54.000 0.128 0.000 0.757 107 D CB -0.959 39.895 40.800 0.089 0.000 1.091 107 D HN 0.331 nan 8.370 nan 0.000 0.429 108 H N -0.821 118.328 119.070 0.131 0.000 2.505 108 H HA 0.298 4.855 4.556 0.000 0.000 0.338 108 H C -1.750 173.587 175.328 0.015 0.000 1.057 108 H CA -1.583 54.508 56.048 0.071 0.000 1.202 108 H CB 1.893 31.663 29.762 0.014 0.000 1.466 108 H HN -0.067 nan 8.280 nan 0.000 0.499 109 P HA -0.079 nan 4.420 nan 0.000 0.222 109 P C 0.178 177.486 177.300 0.014 0.000 1.147 109 P CA 0.839 63.881 63.100 -0.096 0.000 0.790 109 P CB 0.556 32.159 31.700 -0.161 0.000 0.780 110 D N -0.881 119.607 120.400 0.145 0.000 2.342 110 D HA 0.189 4.829 4.640 0.000 0.000 0.221 110 D C 1.749 178.148 176.300 0.165 0.000 1.101 110 D CA 0.133 54.235 54.000 0.170 0.000 0.837 110 D CB -0.106 40.806 40.800 0.187 0.000 0.938 110 D HN 0.094 nan 8.370 nan 0.000 0.508 111 A N 0.239 123.174 122.820 0.192 0.000 1.832 111 A HA -0.105 4.215 4.320 0.000 0.000 0.214 111 A C 2.290 179.939 177.584 0.108 0.000 1.204 111 A CA 0.902 53.013 52.037 0.125 0.000 0.606 111 A CB -0.758 18.332 19.000 0.151 0.000 0.849 111 A HN 0.128 nan 8.150 nan 0.000 0.445 112 V N 0.808 120.759 119.914 0.062 0.000 2.380 112 V HA -0.313 3.807 4.120 0.000 0.000 0.251 112 V C 2.570 178.745 176.094 0.135 0.000 1.063 112 V CA 2.498 64.824 62.300 0.043 0.000 1.055 112 V CB -0.777 31.035 31.823 -0.018 0.000 0.657 112 V HN 0.703 nan 8.190 nan 0.000 0.455 113 K N -0.092 120.365 120.400 0.096 0.000 2.063 113 K HA -0.205 4.115 4.320 0.000 0.000 0.208 113 K C 2.224 178.877 176.600 0.089 0.000 1.048 113 K CA 1.850 58.185 56.287 0.080 0.000 0.928 113 K CB -0.189 32.343 32.500 0.054 0.000 0.713 113 K HN 0.479 nan 8.250 nan 0.000 0.442 114 L N 0.277 121.558 121.223 0.097 0.000 2.044 114 L HA -0.096 4.244 4.340 0.000 0.000 0.205 114 L C 2.284 179.213 176.870 0.099 0.000 1.075 114 L CA 1.158 56.041 54.840 0.073 0.000 0.747 114 L CB -0.380 41.709 42.059 0.050 0.000 0.903 114 L HN 0.239 nan 8.230 nan 0.000 0.435 115 F N 0.770 120.714 119.950 -0.010 0.000 2.091 115 F HA -0.319 4.208 4.527 0.000 0.000 0.299 115 F C 2.221 178.000 175.800 -0.035 0.000 1.103 115 F CA 2.496 60.486 58.000 -0.018 0.000 1.228 115 F CB -0.488 38.506 39.000 -0.010 0.000 0.984 115 F HN 0.057 nan 8.300 nan 0.000 0.477 116 T N 0.513 115.202 114.554 0.225 0.000 2.746 116 T HA -0.224 4.126 4.350 0.000 0.000 0.267 116 T C 1.967 176.631 174.700 -0.060 0.000 1.039 116 T CA 1.617 63.760 62.100 0.072 0.000 1.142 116 T CB -0.424 68.515 68.868 0.118 0.000 0.866 116 T HN 0.314 nan 8.240 nan 0.000 0.444 117 R N 0.681 121.166 120.500 -0.025 0.000 2.081 117 R HA -0.103 4.237 4.340 0.000 0.000 0.235 117 R C 2.473 178.731 176.300 -0.070 0.000 1.131 117 R CA 1.232 57.309 56.100 -0.038 0.000 0.960 117 R CB -0.106 30.186 30.300 -0.013 0.000 0.856 117 R HN 0.231 nan 8.270 nan 0.000 0.436 118 Q N 0.427 120.168 119.800 -0.098 0.000 2.123 118 Q HA -0.078 4.262 4.340 0.000 0.000 0.199 118 Q C 2.222 178.137 176.000 -0.142 0.000 0.966 118 Q CA 1.096 56.834 55.803 -0.108 0.000 0.845 118 Q CB -0.081 28.591 28.738 -0.110 0.000 0.907 118 Q HN 0.439 nan 8.270 nan 0.000 0.439 119 L N -0.057 121.016 121.223 -0.250 0.000 2.093 119 L HA -0.118 4.222 4.340 0.000 0.000 0.208 119 L C 2.339 179.158 176.870 -0.085 0.000 1.085 119 L CA 0.661 55.359 54.840 -0.236 0.000 0.755 119 L CB -0.414 41.344 42.059 -0.501 0.000 0.904 119 L HN 0.192 nan 8.230 nan 0.000 0.435 120 L N -0.117 121.030 121.223 -0.127 0.000 2.056 120 L HA -0.232 4.108 4.340 0.000 0.000 0.207 120 L C 2.614 179.472 176.870 -0.019 0.000 1.078 120 L CA 1.429 56.219 54.840 -0.083 0.000 0.749 120 L CB -0.417 41.592 42.059 -0.083 0.000 0.901 120 L HN 0.324 nan 8.230 nan 0.000 0.433 121 E N 0.520 120.701 120.200 -0.032 0.000 2.118 121 E HA -0.291 4.059 4.350 0.000 0.000 0.195 121 E C 2.192 178.785 176.600 -0.011 0.000 0.992 121 E CA 1.306 57.692 56.400 -0.022 0.000 0.804 121 E CB -0.113 29.571 29.700 -0.027 0.000 0.741 121 E HN 0.306 nan 8.360 nan 0.000 0.458 122 L N 0.509 121.730 121.223 -0.003 0.000 2.046 122 L HA -0.149 4.191 4.340 0.000 0.000 0.208 122 L C 1.839 178.657 176.870 -0.085 0.000 1.077 122 L CA 2.090 56.909 54.840 -0.036 0.000 0.747 122 L CB -0.549 41.481 42.059 -0.048 0.000 0.896 122 L HN 0.199 nan 8.230 nan 0.000 0.432 123 H N -1.138 117.877 119.070 -0.093 0.000 2.495 123 H HA -0.015 4.541 4.556 0.000 0.000 0.287 123 H C 2.197 177.475 175.328 -0.084 0.000 1.033 123 H CA 1.243 57.240 56.048 -0.085 0.000 1.307 123 H CB 0.068 29.768 29.762 -0.103 0.000 1.401 123 H HN 0.521 nan 8.280 nan 0.000 0.555 124 Q N -0.628 119.179 119.800 0.011 0.000 2.049 124 Q HA -0.057 4.284 4.340 0.000 0.000 0.198 124 Q C 2.624 178.570 176.000 -0.091 0.000 0.971 124 Q CA 1.071 56.846 55.803 -0.045 0.000 0.833 124 Q CB -0.139 28.573 28.738 -0.043 0.000 0.896 124 Q HN 0.556 nan 8.270 nan 0.000 0.434 125 G N 0.888 109.641 108.800 -0.078 0.000 2.459 125 G HA2 -0.286 3.674 3.960 0.000 0.000 0.217 125 G HA3 -0.286 3.674 3.960 0.000 0.000 0.217 125 G C 1.388 176.222 174.900 -0.110 0.000 1.183 125 G CA 0.602 45.648 45.100 -0.090 0.000 0.776 125 G HN 0.205 nan 8.290 nan 0.000 0.552 126 Q N 0.396 120.133 119.800 -0.104 0.000 2.167 126 Q HA -0.060 4.281 4.340 0.000 0.000 0.202 126 Q C 2.831 178.773 176.000 -0.095 0.000 0.970 126 Q CA 1.313 57.059 55.803 -0.096 0.000 0.855 126 Q CB -0.674 27.978 28.738 -0.143 0.000 0.911 126 Q HN 0.471 nan 8.270 nan 0.000 0.438 127 G N 1.013 109.749 108.800 -0.107 0.000 2.418 127 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 127 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 127 G C 1.562 176.358 174.900 -0.172 0.000 1.158 127 G CA 0.375 45.414 45.100 -0.102 0.000 0.771 127 G HN 0.216 nan 8.290 nan 0.000 0.545 128 L N 0.094 121.130 121.223 -0.312 0.000 2.056 128 L HA -0.057 4.284 4.340 0.000 0.000 0.207 128 L C 2.590 179.088 176.870 -0.621 0.000 1.078 128 L CA 1.249 55.685 54.840 -0.674 0.000 0.749 128 L CB -0.396 41.108 42.059 -0.925 0.000 0.901 128 L HN 0.147 nan 8.230 nan 0.000 0.433 129 D N 0.613 120.866 120.400 -0.246 0.000 2.116 129 D HA -0.206 4.434 4.640 0.000 0.000 0.193 129 D C 2.141 178.509 176.300 0.113 0.000 0.998 129 D CA 1.519 55.564 54.000 0.075 0.000 0.836 129 D CB -0.016 40.845 40.800 0.102 0.000 0.951 129 D HN 0.253 nan 8.370 nan 0.000 0.449 130 I N -0.535 120.053 120.570 0.029 0.000 2.353 130 I HA -0.231 3.939 4.170 0.000 0.000 0.248 130 I C 2.162 178.312 176.117 0.055 0.000 1.119 130 I CA 0.652 61.976 61.300 0.041 0.000 1.417 130 I CB -0.304 37.708 38.000 0.019 0.000 1.078 130 I HN 0.080 nan 8.210 nan 0.000 0.421 131 Y N 1.168 121.406 120.300 -0.102 0.000 2.089 131 Y HA -0.277 4.273 4.550 0.000 0.000 0.282 131 Y C 2.312 178.254 175.900 0.070 0.000 1.139 131 Y CA 1.496 59.546 58.100 -0.083 0.000 1.123 131 Y CB -0.474 37.862 38.460 -0.206 0.000 0.980 131 Y HN 0.078 nan 8.280 nan 0.000 0.493 132 W N 1.141 122.476 121.300 0.059 0.000 2.318 132 W HA -0.224 4.436 4.660 0.000 0.000 0.313 132 W C 2.794 179.372 176.519 0.098 0.000 1.221 132 W CA 1.897 59.252 57.345 0.017 0.000 1.266 132 W CB -1.324 28.261 29.460 0.210 0.000 1.150 132 W HN 0.180 nan 8.180 nan 0.000 0.496 133 R N 0.455 121.175 120.500 0.366 0.000 2.082 133 R HA -0.173 4.168 4.340 0.000 0.000 0.234 133 R C 1.533 177.673 176.300 -0.267 0.000 1.136 133 R CA 2.274 58.430 56.100 0.094 0.000 0.935 133 R CB -0.521 29.796 30.300 0.028 0.000 0.842 133 R HN -0.046 nan 8.270 nan 0.000 0.430 134 D N -0.344 119.893 120.400 -0.271 0.000 2.347 134 D HA -0.017 4.623 4.640 0.000 0.000 0.213 134 D C 0.589 176.567 176.300 -0.537 0.000 0.985 134 D CA 0.673 54.418 54.000 -0.425 0.000 0.879 134 D CB 0.003 40.691 40.800 -0.187 0.000 0.919 134 D HN 0.338 nan 8.370 nan 0.000 0.526 135 N N 0.108 118.534 118.700 -0.456 0.000 2.203 135 N HA -0.024 4.717 4.740 0.000 0.000 0.207 135 N C -0.478 174.980 175.510 -0.087 0.000 1.130 135 N CA -0.098 52.776 53.050 -0.294 0.000 0.861 135 N CB 0.816 39.032 38.487 -0.451 0.000 1.005 135 N HN 0.064 nan 8.380 nan 0.000 0.507 136 Y N 0.155 120.486 120.300 0.052 0.000 3.057 136 Y HA -0.217 4.333 4.550 0.000 0.000 0.192 136 Y C -0.447 175.525 175.900 0.120 0.000 1.448 136 Y CA 0.222 58.416 58.100 0.158 0.000 1.065 136 Y CB -2.697 35.810 38.460 0.078 0.000 1.369 136 Y HN -0.106 nan 8.280 nan 0.000 0.460 137 T N -0.233 114.422 114.554 0.169 0.000 2.934 137 T HA 0.333 4.683 4.350 0.000 0.000 0.328 137 T C -0.265 174.191 174.700 -0.407 0.000 1.068 137 T CA -0.543 61.541 62.100 -0.026 0.000 1.018 137 T CB 0.970 69.881 68.868 0.072 0.000 1.009 137 T HN 0.525 nan 8.240 nan 0.000 0.471 138 C N 7.475 126.324 119.300 -0.752 0.000 2.651 138 C HA 0.368 4.828 4.460 0.000 0.000 0.410 138 C C -1.742 172.844 174.990 -0.673 0.000 1.372 138 C CA -1.438 56.797 59.018 -1.304 0.000 1.707 138 C CB -0.423 26.673 27.740 -1.073 0.000 2.501 138 C HN 0.580 nan 8.230 nan 0.000 0.598 139 P HA 0.203 nan 4.420 nan 0.000 0.274 139 P C -0.082 177.048 177.300 -0.284 0.000 1.231 139 P CA 0.165 62.770 63.100 -0.826 0.000 0.790 139 P CB 0.517 31.298 31.700 -1.531 0.000 0.951 140 T N -2.311 112.016 114.554 -0.379 0.000 2.802 140 T HA 0.011 4.361 4.350 0.000 0.000 0.305 140 T C 1.256 175.747 174.700 -0.349 0.000 1.053 140 T CA -0.287 61.445 62.100 -0.615 0.000 1.058 140 T CB 0.489 68.992 68.868 -0.608 0.000 0.988 140 T HN 0.544 nan 8.240 nan 0.000 0.539 141 E N 0.222 120.204 120.200 -0.365 0.000 2.118 141 E HA -0.208 4.142 4.350 0.000 0.000 0.195 141 E C 1.799 178.417 176.600 0.030 0.000 0.992 141 E CA 1.178 57.496 56.400 -0.138 0.000 0.804 141 E CB 0.038 29.639 29.700 -0.166 0.000 0.741 141 E HN 0.673 nan 8.360 nan 0.000 0.458 142 E N 0.820 120.994 120.200 -0.044 0.000 2.051 142 E HA -0.197 4.153 4.350 0.000 0.000 0.192 142 E C 1.972 178.615 176.600 0.071 0.000 0.991 142 E CA 1.068 57.482 56.400 0.022 0.000 0.799 142 E CB -0.344 29.342 29.700 -0.024 0.000 0.748 142 E HN 0.411 nan 8.360 nan 0.000 0.449 143 E N 0.030 120.247 120.200 0.028 0.000 2.070 143 E HA -0.231 4.119 4.350 0.000 0.000 0.197 143 E C 2.031 178.802 176.600 0.285 0.000 1.004 143 E CA 1.363 57.842 56.400 0.131 0.000 0.805 143 E CB -0.340 29.365 29.700 0.007 0.000 0.744 143 E HN 0.237 nan 8.360 nan 0.000 0.451 144 Y N 1.679 122.018 120.300 0.064 0.000 2.097 144 Y HA -0.260 4.290 4.550 0.000 0.000 0.282 144 Y C 1.992 178.052 175.900 0.267 0.000 1.152 144 Y CA 1.799 60.026 58.100 0.212 0.000 1.136 144 Y CB -0.006 38.523 38.460 0.115 0.000 0.975 144 Y HN -0.152 nan 8.280 nan 0.000 0.498 145 K N -0.174 120.378 120.400 0.254 0.000 2.044 145 K HA -0.234 4.087 4.320 0.000 0.000 0.210 145 K C 2.352 178.995 176.600 0.071 0.000 1.049 145 K CA 1.332 57.711 56.287 0.153 0.000 0.927 145 K CB -0.529 32.090 32.500 0.198 0.000 0.713 145 K HN 0.417 nan 8.250 nan 0.000 0.443 146 A N 1.738 124.622 122.820 0.107 0.000 1.892 146 A HA -0.265 4.055 4.320 0.000 0.000 0.218 146 A C 2.215 179.839 177.584 0.068 0.000 1.188 146 A CA 2.444 54.535 52.037 0.089 0.000 0.631 146 A CB -0.605 18.465 19.000 0.117 0.000 0.822 146 A HN 0.485 nan 8.150 nan 0.000 0.447 147 M N -0.872 118.789 119.600 0.102 0.000 2.200 147 M HA 0.034 4.514 4.480 0.000 0.000 0.265 147 M C 1.637 177.912 176.300 -0.042 0.000 1.066 147 M CA 1.950 57.266 55.300 0.027 0.000 1.127 147 M CB -1.001 31.616 32.600 0.028 0.000 1.379 147 M HN -0.032 nan 8.290 nan 0.000 0.420 148 V N 1.206 121.050 119.914 -0.117 0.000 2.282 148 V HA -0.276 3.845 4.120 0.000 0.000 0.249 148 V C 2.715 178.802 176.094 -0.012 0.000 1.057 148 V CA 2.100 64.342 62.300 -0.096 0.000 1.032 148 V CB -0.984 30.756 31.823 -0.138 0.000 0.645 148 V HN 0.634 nan 8.190 nan 0.000 0.447 149 L N -0.627 120.593 121.223 -0.004 0.000 2.043 149 L HA -0.292 4.048 4.340 0.000 0.000 0.212 149 L C 2.709 179.583 176.870 0.007 0.000 1.075 149 L CA 1.926 56.769 54.840 0.005 0.000 0.752 149 L CB -0.649 41.413 42.059 0.006 0.000 0.891 149 L HN 0.459 nan 8.230 nan 0.000 0.432 150 Q N -0.397 119.403 119.800 -0.000 0.000 2.083 150 Q HA -0.233 4.108 4.340 0.000 0.000 0.198 150 Q C 2.190 178.188 176.000 -0.004 0.000 0.969 150 Q CA 1.436 57.235 55.803 -0.006 0.000 0.838 150 Q CB 0.030 28.756 28.738 -0.020 0.000 0.900 150 Q HN 0.403 nan 8.270 nan 0.000 0.436 151 K N 0.398 120.796 120.400 -0.004 0.000 1.973 151 K HA -0.142 4.178 4.320 0.000 0.000 0.210 151 K C 2.258 178.883 176.600 0.042 0.000 1.045 151 K CA 1.961 58.249 56.287 0.001 0.000 0.937 151 K CB -0.172 32.328 32.500 -0.001 0.000 0.721 151 K HN 0.243 nan 8.250 nan 0.000 0.438 152 T N -1.741 112.865 114.554 0.087 0.000 2.708 152 T HA -0.064 4.286 4.350 0.000 0.000 0.266 152 T C 2.138 176.978 174.700 0.233 0.000 1.037 152 T CA 1.170 63.384 62.100 0.190 0.000 1.146 152 T CB -1.207 67.822 68.868 0.268 0.000 0.865 152 T HN 0.385 nan 8.240 nan 0.000 0.435 153 G N 1.412 110.290 108.800 0.130 0.000 2.475 153 G HA2 0.014 3.974 3.960 0.000 0.000 0.220 153 G HA3 0.014 3.974 3.960 0.000 0.000 0.220 153 G C 1.667 176.608 174.900 0.069 0.000 1.125 153 G CA 0.814 45.971 45.100 0.094 0.000 0.755 153 G HN 0.692 nan 8.290 nan 0.000 0.565 154 G N 0.985 109.805 108.800 0.033 0.000 2.553 154 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 154 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 154 G C 1.740 176.623 174.900 -0.028 0.000 1.195 154 G CA 1.064 46.157 45.100 -0.011 0.000 0.779 154 G HN 0.443 nan 8.290 nan 0.000 0.577 155 L N -1.433 119.771 121.223 -0.031 0.000 2.249 155 L HA 0.286 4.626 4.340 0.000 0.000 0.207 155 L C 2.560 179.350 176.870 -0.133 0.000 1.090 155 L CA -0.089 54.692 54.840 -0.098 0.000 0.802 155 L CB -0.227 41.748 42.059 -0.140 0.000 0.947 155 L HN 0.085 nan 8.230 nan 0.000 0.453 156 F N 0.816 120.674 119.950 -0.153 0.000 2.069 156 F HA -0.194 4.333 4.527 0.000 0.000 0.298 156 F C 2.440 178.134 175.800 -0.176 0.000 1.113 156 F CA 1.935 59.822 58.000 -0.189 0.000 1.214 156 F CB -0.958 37.951 39.000 -0.153 0.000 0.978 156 F HN 0.044 nan 8.300 nan 0.000 0.474 157 G N -0.830 108.025 108.800 0.092 0.000 2.422 157 G HA2 -0.199 3.761 3.960 0.000 0.000 0.218 157 G HA3 -0.199 3.761 3.960 0.000 0.000 0.218 157 G C 1.615 176.507 174.900 -0.014 0.000 1.140 157 G CA 0.708 45.820 45.100 0.020 0.000 0.775 157 G HN 0.305 nan 8.290 nan 0.000 0.545 158 L N 1.356 122.561 121.223 -0.030 0.000 1.989 158 L HA 0.089 4.429 4.340 0.000 0.000 0.211 158 L C 3.104 179.959 176.870 -0.025 0.000 1.071 158 L CA 2.320 57.140 54.840 -0.032 0.000 0.749 158 L CB -0.717 41.307 42.059 -0.058 0.000 0.890 158 L HN 0.222 nan 8.230 nan 0.000 0.431 159 A N -1.139 121.642 122.820 -0.067 0.000 1.851 159 A HA -0.181 4.139 4.320 0.000 0.000 0.216 159 A C 2.239 179.786 177.584 -0.063 0.000 1.195 159 A CA 2.343 54.334 52.037 -0.077 0.000 0.622 159 A CB -1.255 17.650 19.000 -0.158 0.000 0.831 159 A HN 0.311 nan 8.150 nan 0.000 0.444 160 V N -0.008 119.839 119.914 -0.112 0.000 2.515 160 V HA -0.132 3.988 4.120 0.000 0.000 0.250 160 V C 2.769 178.862 176.094 -0.003 0.000 1.058 160 V CA 1.711 63.962 62.300 -0.083 0.000 1.064 160 V CB -1.448 30.276 31.823 -0.164 0.000 0.675 160 V HN 0.648 nan 8.190 nan 0.000 0.461 161 G N 0.123 108.916 108.800 -0.010 0.000 2.480 161 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 161 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 161 G C 1.576 176.465 174.900 -0.018 0.000 1.200 161 G CA 1.085 46.180 45.100 -0.008 0.000 0.782 161 G HN 0.459 nan 8.290 nan 0.000 0.554 162 L N -0.134 121.096 121.223 0.011 0.000 2.083 162 L HA -0.069 4.271 4.340 0.000 0.000 0.209 162 L C 3.134 180.065 176.870 0.100 0.000 1.083 162 L CA 0.990 55.853 54.840 0.040 0.000 0.752 162 L CB -0.333 41.794 42.059 0.113 0.000 0.899 162 L HN 0.251 nan 8.230 nan 0.000 0.433 163 M N -1.013 118.654 119.600 0.112 0.000 2.108 163 M HA -0.287 4.193 4.480 0.000 0.000 0.261 163 M C 2.285 178.667 176.300 0.137 0.000 1.066 163 M CA 1.770 57.169 55.300 0.165 0.000 1.107 163 M CB -0.346 32.330 32.600 0.128 0.000 1.356 163 M HN 0.249 nan 8.290 nan 0.000 0.406 164 Q N 0.433 120.268 119.800 0.058 0.000 2.297 164 Q HA -0.013 4.327 4.340 0.000 0.000 0.204 164 Q C 1.856 177.808 176.000 -0.080 0.000 0.962 164 Q CA 0.630 56.458 55.803 0.042 0.000 0.879 164 Q CB 0.058 28.824 28.738 0.048 0.000 0.947 164 Q HN 0.537 nan 8.270 nan 0.000 0.462 165 L N -0.858 120.203 121.223 -0.270 0.000 2.191 165 L HA -0.114 4.226 4.340 0.000 0.000 0.212 165 L C 0.703 177.148 176.870 -0.708 0.000 1.103 165 L CA 0.841 55.283 54.840 -0.663 0.000 0.769 165 L CB -0.055 41.253 42.059 -1.253 0.000 0.908 165 L HN 0.251 nan 8.230 nan 0.000 0.438 166 F N -1.403 118.505 119.950 -0.069 0.000 2.684 166 F HA 0.237 4.764 4.527 0.000 0.000 0.298 166 F C 0.883 176.705 175.800 0.036 0.000 1.120 166 F CA -0.257 57.742 58.000 -0.002 0.000 1.332 166 F CB 0.245 39.244 39.000 -0.001 0.000 0.986 166 F HN -0.179 nan 8.300 nan 0.000 0.524 167 S N -0.525 115.261 115.700 0.143 0.000 2.600 167 S HA 0.358 4.829 4.470 0.000 0.000 0.300 167 S C 0.360 175.033 174.600 0.122 0.000 1.087 167 S CA -0.643 57.648 58.200 0.152 0.000 0.965 167 S CB 1.159 64.469 63.200 0.182 0.000 1.089 167 S HN 0.091 nan 8.310 nan 0.000 0.496 168 D N 1.088 121.569 120.400 0.134 0.000 2.339 168 D HA 0.089 4.729 4.640 0.000 0.000 0.217 168 D C -0.541 175.833 176.300 0.123 0.000 1.050 168 D CA 0.443 54.506 54.000 0.105 0.000 0.856 168 D CB -0.118 40.737 40.800 0.091 0.000 0.922 168 D HN 0.538 nan 8.370 nan 0.000 0.518 169 Y N 2.268 122.594 120.300 0.042 0.000 2.613 169 Y HA 0.088 4.638 4.550 0.000 0.000 0.354 169 Y C 0.781 176.686 175.900 0.008 0.000 1.063 169 Y CA -0.179 57.940 58.100 0.031 0.000 1.384 169 Y CB 0.393 38.895 38.460 0.071 0.000 1.199 169 Y HN -0.340 nan 8.280 nan 0.000 0.517 170 K N 3.900 124.164 120.400 -0.227 0.000 2.397 170 K HA 0.110 4.430 4.320 0.000 0.000 0.202 170 K C 0.041 176.471 176.600 -0.284 0.000 1.022 170 K CA 0.108 56.289 56.287 -0.176 0.000 1.141 170 K CB 0.194 32.629 32.500 -0.108 0.000 0.857 170 K HN 0.759 nan 8.250 nan 0.000 0.514 171 E N 1.419 121.261 120.200 -0.597 0.000 2.392 171 E HA -0.023 4.327 4.350 0.000 0.000 0.259 171 E C -0.549 175.915 176.600 -0.227 0.000 1.108 171 E CA -0.106 56.008 56.400 -0.477 0.000 0.916 171 E CB 0.576 29.848 29.700 -0.713 0.000 0.989 171 E HN -0.042 nan 8.360 nan 0.000 0.432 172 D N 2.051 122.364 120.400 -0.145 0.000 2.316 172 D HA 0.080 4.720 4.640 0.000 0.000 0.245 172 D C 0.086 176.362 176.300 -0.040 0.000 1.171 172 D CA 0.090 54.050 54.000 -0.066 0.000 0.856 172 D CB 0.613 41.376 40.800 -0.061 0.000 1.090 172 D HN 0.309 nan 8.370 nan 0.000 0.476 173 L N 3.533 124.769 121.223 0.021 0.000 2.640 173 L HA 0.148 4.488 4.340 0.000 0.000 0.230 173 L C 2.001 178.910 176.870 0.065 0.000 1.123 173 L CA -0.109 54.770 54.840 0.066 0.000 0.900 173 L CB 0.067 42.251 42.059 0.208 0.000 1.146 173 L HN 0.298 nan 8.230 nan 0.000 0.484 174 K N 1.469 121.884 120.400 0.025 0.000 2.057 174 K HA -0.105 4.215 4.320 0.000 0.000 0.207 174 K C -0.738 175.857 176.600 -0.009 0.000 1.049 174 K CA 1.463 57.754 56.287 0.007 0.000 0.931 174 K CB -0.840 31.658 32.500 -0.003 0.000 0.714 174 K HN 0.065 nan 8.250 nan 0.000 0.440 175 P HA -0.163 nan 4.420 nan 0.000 0.215 175 P C 1.183 178.472 177.300 -0.019 0.000 1.153 175 P CA 0.933 64.021 63.100 -0.020 0.000 0.853 175 P CB -0.006 31.680 31.700 -0.024 0.000 0.788 176 L N -0.913 120.310 121.223 0.000 0.000 2.056 176 L HA -0.104 4.236 4.340 0.000 0.000 0.207 176 L C 2.120 179.000 176.870 0.016 0.000 1.078 176 L CA 1.753 56.608 54.840 0.024 0.000 0.749 176 L CB -1.428 40.671 42.059 0.066 0.000 0.901 176 L HN -0.126 nan 8.230 nan 0.000 0.433 177 L N -0.356 120.870 121.223 0.005 0.000 2.083 177 L HA -0.183 4.157 4.340 0.000 0.000 0.209 177 L C 2.250 178.952 176.870 -0.280 0.000 1.083 177 L CA 0.999 55.729 54.840 -0.184 0.000 0.752 177 L CB -0.859 41.120 42.059 -0.133 0.000 0.899 177 L HN 0.360 nan 8.230 nan 0.000 0.433 178 N N -0.394 118.227 118.700 -0.131 0.000 2.142 178 N HA -0.135 4.605 4.740 0.000 0.000 0.186 178 N C 1.864 177.327 175.510 -0.079 0.000 1.023 178 N CA 1.769 54.760 53.050 -0.099 0.000 0.852 178 N CB -0.667 37.793 38.487 -0.046 0.000 0.998 178 N HN 0.211 nan 8.380 nan 0.000 0.424 179 T N 1.110 115.627 114.554 -0.061 0.000 2.684 179 T HA -0.068 4.282 4.350 0.000 0.000 0.267 179 T C 2.219 176.919 174.700 0.001 0.000 1.036 179 T CA 0.975 63.052 62.100 -0.038 0.000 1.148 179 T CB -0.534 68.296 68.868 -0.063 0.000 0.863 179 T HN 0.022 nan 8.240 nan 0.000 0.436 180 L N 0.824 122.022 121.223 -0.040 0.000 2.079 180 L HA 0.013 4.353 4.340 0.000 0.000 0.210 180 L C 3.115 180.071 176.870 0.143 0.000 1.081 180 L CA 1.657 56.552 54.840 0.091 0.000 0.752 180 L CB -2.090 39.971 42.059 0.002 0.000 0.896 180 L HN 0.646 nan 8.230 nan 0.000 0.433 181 G N -0.609 108.050 108.800 -0.235 0.000 2.511 181 G HA2 -0.251 3.710 3.960 0.000 0.000 0.216 181 G HA3 -0.251 3.710 3.960 0.000 0.000 0.216 181 G C 1.638 176.651 174.900 0.188 0.000 1.218 181 G CA 1.064 46.152 45.100 -0.020 0.000 0.788 181 G HN 0.450 nan 8.290 nan 0.000 0.560 182 L N -0.803 120.490 121.223 0.116 0.000 2.013 182 L HA -0.093 4.248 4.340 0.000 0.000 0.212 182 L C 2.601 179.563 176.870 0.154 0.000 1.073 182 L CA 1.365 56.273 54.840 0.114 0.000 0.753 182 L CB -0.502 41.598 42.059 0.068 0.000 0.890 182 L HN 0.226 nan 8.230 nan 0.000 0.432 183 F N 0.479 120.448 119.950 0.032 0.000 2.043 183 F HA -0.316 4.211 4.527 0.000 0.000 0.297 183 F C 2.243 178.072 175.800 0.047 0.000 1.121 183 F CA 1.675 59.669 58.000 -0.009 0.000 1.199 183 F CB -0.658 38.326 39.000 -0.026 0.000 0.968 183 F HN -0.123 nan 8.300 nan 0.000 0.478 184 F N 0.134 120.146 119.950 0.103 0.000 2.126 184 F HA -0.280 4.248 4.527 0.000 0.000 0.299 184 F C 2.656 178.474 175.800 0.030 0.000 1.096 184 F CA 1.851 59.883 58.000 0.055 0.000 1.255 184 F CB -0.845 38.299 39.000 0.240 0.000 0.997 184 F HN 0.098 nan 8.300 nan 0.000 0.479 185 Q N 0.801 120.757 119.800 0.259 0.000 2.049 185 Q HA -0.114 4.226 4.340 0.000 0.000 0.198 185 Q C 1.955 178.051 176.000 0.160 0.000 0.971 185 Q CA 1.730 57.659 55.803 0.210 0.000 0.833 185 Q CB -0.474 28.380 28.738 0.194 0.000 0.896 185 Q HN 0.506 nan 8.270 nan 0.000 0.434 186 I N -0.115 120.488 120.570 0.055 0.000 2.439 186 I HA -0.182 3.988 4.170 0.000 0.000 0.251 186 I C 2.543 178.628 176.117 -0.053 0.000 1.139 186 I CA 0.978 62.259 61.300 -0.033 0.000 1.438 186 I CB -0.298 37.502 38.000 -0.333 0.000 1.085 186 I HN 0.207 nan 8.210 nan 0.000 0.427 187 R N 1.230 121.632 120.500 -0.164 0.000 2.073 187 R HA -0.229 4.111 4.340 0.000 0.000 0.234 187 R C 1.916 178.249 176.300 0.054 0.000 1.134 187 R CA 2.239 58.247 56.100 -0.153 0.000 0.952 187 R CB -0.280 29.767 30.300 -0.420 0.000 0.850 187 R HN 0.194 nan 8.270 nan 0.000 0.433 188 D N 0.331 120.775 120.400 0.074 0.000 2.127 188 D HA -0.194 4.446 4.640 0.000 0.000 0.190 188 D C 1.450 177.855 176.300 0.175 0.000 1.000 188 D CA 1.981 56.065 54.000 0.140 0.000 0.839 188 D CB -0.279 40.624 40.800 0.172 0.000 0.955 188 D HN 0.265 nan 8.370 nan 0.000 0.446 189 D N -1.298 119.227 120.400 0.208 0.000 2.158 189 D HA -0.194 4.446 4.640 0.000 0.000 0.197 189 D C 1.753 178.213 176.300 0.267 0.000 0.995 189 D CA 0.756 54.903 54.000 0.245 0.000 0.846 189 D CB -0.376 40.608 40.800 0.307 0.000 0.941 189 D HN 0.394 nan 8.370 nan 0.000 0.456 190 Y N 1.012 121.392 120.300 0.133 0.000 2.206 190 Y HA 0.002 4.552 4.550 0.000 0.000 0.292 190 Y C 2.251 178.234 175.900 0.137 0.000 1.123 190 Y CA 1.531 59.724 58.100 0.154 0.000 1.142 190 Y CB -0.263 38.227 38.460 0.049 0.000 1.006 190 Y HN -0.059 nan 8.280 nan 0.000 0.518 191 A N 0.303 123.240 122.820 0.195 0.000 1.969 191 A HA -0.197 4.123 4.320 0.000 0.000 0.218 191 A C 2.176 179.782 177.584 0.038 0.000 1.169 191 A CA 1.578 53.674 52.037 0.099 0.000 0.635 191 A CB -0.906 18.181 19.000 0.145 0.000 0.810 191 A HN 0.617 nan 8.150 nan 0.000 0.445 192 N N 0.124 118.863 118.700 0.066 0.000 2.166 192 N HA -0.068 4.672 4.740 0.000 0.000 0.186 192 N C 1.395 176.891 175.510 -0.022 0.000 1.019 192 N CA 1.312 54.385 53.050 0.038 0.000 0.856 192 N CB -0.139 38.390 38.487 0.071 0.000 0.993 192 N HN 0.521 nan 8.380 nan 0.000 0.426 193 L N -1.532 119.694 121.223 0.005 0.000 2.590 193 L HA 0.084 4.424 4.340 0.000 0.000 0.227 193 L C 1.473 178.281 176.870 -0.102 0.000 1.099 193 L CA 0.201 55.052 54.840 0.020 0.000 0.872 193 L CB 0.043 42.265 42.059 0.273 0.000 1.088 193 L HN 0.149 nan 8.230 nan 0.000 0.479 194 H N -1.472 117.359 119.070 -0.399 0.000 2.855 194 H HA 0.283 4.839 4.556 0.000 0.000 0.259 194 H C 1.021 176.147 175.328 -0.337 0.000 0.972 194 H CA 0.049 55.695 56.048 -0.671 0.000 1.213 194 H CB 0.766 29.788 29.762 -1.234 0.000 1.451 194 H HN 0.025 nan 8.280 nan 0.000 0.484 203 S N 0.338 116.084 115.700 0.077 0.000 2.652 203 S HA 0.764 5.234 4.470 0.000 0.000 0.267 203 S C 0.404 175.084 174.600 0.133 0.000 1.201 203 S CA -0.426 57.834 58.200 0.100 0.000 0.996 203 S CB 0.357 63.611 63.200 0.091 0.000 1.054 203 S HN 1.395 nan 8.310 nan 0.000 0.561 204 F N 0.986 120.943 119.950 0.012 0.000 2.557 204 F HA 0.217 4.744 4.527 0.000 0.000 0.384 204 F C 0.850 176.663 175.800 0.022 0.000 1.057 204 F CA -0.893 57.111 58.000 0.008 0.000 1.169 204 F CB -1.341 37.659 39.000 -0.000 0.000 1.070 204 F HN 0.817 nan 8.300 nan 0.000 0.554 205 C N 5.598 124.571 119.300 -0.545 0.000 3.744 205 C HA -0.238 4.222 4.460 0.000 0.000 0.290 205 C C 2.033 176.906 174.990 -0.195 0.000 1.385 205 C CA 0.684 59.423 59.018 -0.464 0.000 2.099 205 C CB -2.564 24.720 27.740 -0.759 0.000 1.359 205 C HN 0.937 nan 8.230 nan 0.000 0.629 206 E N 0.315 120.467 120.200 -0.080 0.000 2.118 206 E HA -0.222 4.128 4.350 0.000 0.000 0.195 206 E C 1.528 178.121 176.600 -0.012 0.000 0.992 206 E CA 1.750 58.141 56.400 -0.015 0.000 0.804 206 E CB -0.012 29.704 29.700 0.027 0.000 0.741 206 E HN 0.732 nan 8.360 nan 0.000 0.458 207 D N 0.551 120.944 120.400 -0.012 0.000 2.182 207 D HA -0.141 4.499 4.640 0.000 0.000 0.201 207 D C 1.949 178.233 176.300 -0.026 0.000 0.986 207 D CA 0.738 54.742 54.000 0.005 0.000 0.847 207 D CB -0.147 40.673 40.800 0.034 0.000 0.942 207 D HN 0.201 nan 8.370 nan 0.000 0.467 208 L N 0.129 121.323 121.223 -0.049 0.000 2.156 208 L HA -0.078 4.262 4.340 0.000 0.000 0.208 208 L C 2.258 179.105 176.870 -0.039 0.000 1.095 208 L CA 0.941 55.749 54.840 -0.053 0.000 0.770 208 L CB -0.412 41.612 42.059 -0.060 0.000 0.914 208 L HN 0.009 nan 8.230 nan 0.000 0.439 209 T N -1.090 113.449 114.554 -0.025 0.000 2.851 209 T HA -0.185 4.166 4.350 0.000 0.000 0.262 209 T C 1.735 176.434 174.700 -0.002 0.000 1.043 209 T CA 1.084 63.181 62.100 -0.003 0.000 1.140 209 T CB -0.026 68.850 68.868 0.013 0.000 0.872 209 T HN 0.334 nan 8.240 nan 0.000 0.446 210 E N 0.749 120.948 120.200 -0.002 0.000 2.130 210 E HA -0.141 4.209 4.350 0.000 0.000 0.196 210 E C 1.599 178.179 176.600 -0.033 0.000 0.998 210 E CA 1.178 57.577 56.400 -0.001 0.000 0.806 210 E CB -0.325 29.383 29.700 0.013 0.000 0.738 210 E HN 0.564 nan 8.360 nan 0.000 0.459 211 G N 0.979 109.738 108.800 -0.068 0.000 2.159 211 G HA2 -0.305 3.655 3.960 0.000 0.000 0.227 211 G HA3 -0.305 3.655 3.960 0.000 0.000 0.227 211 G C 0.081 174.813 174.900 -0.280 0.000 0.986 211 G CA 0.364 45.383 45.100 -0.135 0.000 0.651 211 G HN 0.499 nan 8.290 nan 0.000 0.523 212 K N -0.400 119.894 120.400 -0.177 0.000 2.138 212 K HA 0.648 4.968 4.320 0.000 0.000 0.251 212 K C -0.576 175.875 176.600 -0.247 0.000 1.015 212 K CA -0.651 55.548 56.287 -0.147 0.000 0.917 212 K CB 0.643 33.176 32.500 0.054 0.000 1.021 212 K HN -0.023 nan 8.250 nan 0.000 0.485 213 F N 1.526 121.551 119.950 0.125 0.000 2.391 213 F HA 0.192 4.719 4.527 0.000 0.000 0.359 213 F C 0.479 176.296 175.800 0.028 0.000 1.122 213 F CA -0.308 57.723 58.000 0.051 0.000 1.120 213 F CB 1.266 40.288 39.000 0.037 0.000 1.142 213 F HN 0.678 nan 8.300 nan 0.000 0.483 214 S N 2.754 118.518 115.700 0.107 0.000 2.704 214 S HA 0.430 4.900 4.470 0.000 0.000 0.305 214 S C 0.809 175.337 174.600 -0.119 0.000 1.107 214 S CA -0.692 57.531 58.200 0.039 0.000 0.993 214 S CB 0.927 64.227 63.200 0.166 0.000 1.110 214 S HN 0.531 nan 8.310 nan 0.000 0.534 215 F N 2.360 122.171 119.950 -0.232 0.000 2.063 215 F HA -0.007 4.520 4.527 0.000 0.000 0.298 215 F C -1.096 174.687 175.800 -0.028 0.000 1.105 215 F CA 2.119 60.029 58.000 -0.151 0.000 1.215 215 F CB -1.368 37.681 39.000 0.080 0.000 0.972 215 F HN 0.486 nan 8.300 nan 0.000 0.483 216 P HA -0.150 nan 4.420 nan 0.000 0.215 216 P C 1.727 178.985 177.300 -0.070 0.000 1.157 216 P CA 2.877 65.989 63.100 0.020 0.000 0.863 216 P CB -0.518 31.180 31.700 -0.003 0.000 0.787 217 T N -2.920 111.614 114.554 -0.034 0.000 2.904 217 T HA -0.062 4.288 4.350 0.000 0.000 0.267 217 T C 1.875 176.569 174.700 -0.011 0.000 1.059 217 T CA 0.802 62.899 62.100 -0.004 0.000 1.137 217 T CB -1.337 67.558 68.868 0.046 0.000 0.879 217 T HN -0.010 nan 8.240 nan 0.000 0.467 218 I N 1.250 121.773 120.570 -0.078 0.000 2.163 218 I HA -0.245 3.926 4.170 0.000 0.000 0.243 218 I C 2.940 179.009 176.117 -0.080 0.000 1.085 218 I CA 1.891 63.122 61.300 -0.114 0.000 1.347 218 I CB -0.540 37.274 38.000 -0.311 0.000 1.044 218 I HN 0.412 nan 8.210 nan 0.000 0.408 219 H N 1.534 120.419 119.070 -0.310 0.000 2.290 219 H HA -0.193 4.363 4.556 0.000 0.000 0.298 219 H C 2.204 177.386 175.328 -0.243 0.000 1.087 219 H CA 1.981 57.798 56.048 -0.384 0.000 1.291 219 H CB 0.018 29.452 29.762 -0.546 0.000 1.369 219 H HN 0.326 nan 8.280 nan 0.000 0.492 220 A N 1.173 123.944 122.820 -0.082 0.000 1.948 220 A HA -0.161 4.159 4.320 0.000 0.000 0.220 220 A C 2.805 180.318 177.584 -0.118 0.000 1.177 220 A CA 1.769 53.755 52.037 -0.085 0.000 0.636 220 A CB -0.854 18.161 19.000 0.025 0.000 0.815 220 A HN 0.506 nan 8.150 nan 0.000 0.449 221 I N -2.906 117.564 120.570 -0.166 0.000 2.286 221 I HA -0.228 3.942 4.170 0.000 0.000 0.245 221 I C 2.224 178.078 176.117 -0.439 0.000 1.104 221 I CA 1.093 62.209 61.300 -0.308 0.000 1.397 221 I CB -0.218 37.526 38.000 -0.427 0.000 1.072 221 I HN 0.552 nan 8.210 nan 0.000 0.417 222 W N -0.533 120.615 121.300 -0.252 0.000 2.658 222 W HA 0.021 4.681 4.660 0.000 0.000 0.263 222 W C 2.813 179.161 176.519 -0.285 0.000 1.274 222 W CA 0.376 57.569 57.345 -0.254 0.000 1.343 222 W CB -0.373 28.922 29.460 -0.275 0.000 1.106 222 W HN -0.070 nan 8.180 nan 0.000 0.615 223 S N 0.376 115.939 115.700 -0.227 0.000 2.406 223 S HA -0.006 4.464 4.470 0.000 0.000 0.228 223 S C 1.081 175.580 174.600 -0.169 0.000 1.020 223 S CA 0.867 58.873 58.200 -0.324 0.000 0.965 223 S CB -0.055 62.741 63.200 -0.673 0.000 0.798 223 S HN -0.100 nan 8.310 nan 0.000 0.488 224 R N 1.017 121.442 120.500 -0.125 0.000 2.564 224 R HA 0.303 4.644 4.340 0.000 0.000 0.282 224 R C -2.411 173.855 176.300 -0.056 0.000 1.573 224 R CA -1.866 54.204 56.100 -0.050 0.000 1.588 224 R CB 0.916 31.237 30.300 0.035 0.000 1.154 224 R HN 0.334 nan 8.270 nan 0.000 0.606 225 P HA -0.115 nan 4.420 nan 0.000 0.223 225 P C 0.670 177.927 177.300 -0.072 0.000 1.151 225 P CA 0.877 63.919 63.100 -0.096 0.000 0.787 225 P CB 0.504 32.166 31.700 -0.062 0.000 0.788 226 E N 0.527 120.704 120.200 -0.039 0.000 2.085 226 E HA -0.107 4.243 4.350 0.000 0.000 0.194 226 E C 1.043 177.622 176.600 -0.036 0.000 0.994 226 E CA 0.805 57.187 56.400 -0.030 0.000 0.801 226 E CB -0.976 28.717 29.700 -0.010 0.000 0.743 226 E HN 0.166 nan 8.360 nan 0.000 0.453 227 S N 1.024 116.709 115.700 -0.025 0.000 2.513 227 S HA 0.178 4.648 4.470 0.000 0.000 0.276 227 S C 0.645 175.198 174.600 -0.079 0.000 1.254 227 S CA -0.091 58.087 58.200 -0.037 0.000 1.053 227 S CB 0.885 64.095 63.200 0.017 0.000 0.958 227 S HN 0.290 nan 8.310 nan 0.000 0.491 228 T N 1.941 116.438 114.554 -0.095 0.000 3.174 228 T HA 0.196 4.546 4.350 0.000 0.000 0.269 228 T C 1.222 175.857 174.700 -0.108 0.000 1.017 228 T CA -0.138 61.899 62.100 -0.106 0.000 0.899 228 T CB 0.090 68.900 68.868 -0.097 0.000 1.077 228 T HN 0.698 nan 8.240 nan 0.000 0.552 229 Q N 1.076 120.791 119.800 -0.142 0.000 2.050 229 Q HA -0.091 4.250 4.340 0.000 0.000 0.202 229 Q C 1.882 177.797 176.000 -0.141 0.000 0.980 229 Q CA 1.825 57.526 55.803 -0.170 0.000 0.840 229 Q CB -0.351 28.210 28.738 -0.296 0.000 0.898 229 Q HN 0.455 nan 8.270 nan 0.000 0.424 230 V N 0.947 120.776 119.914 -0.141 0.000 2.343 230 V HA -0.288 3.832 4.120 0.000 0.000 0.247 230 V C 2.270 178.351 176.094 -0.021 0.000 1.051 230 V CA 2.081 64.349 62.300 -0.053 0.000 1.036 230 V CB -0.729 31.103 31.823 0.016 0.000 0.654 230 V HN 0.406 nan 8.190 nan 0.000 0.451 231 Q N 0.489 120.282 119.800 -0.012 0.000 2.045 231 Q HA -0.210 4.130 4.340 0.000 0.000 0.206 231 Q C 2.166 178.158 176.000 -0.014 0.000 0.991 231 Q CA 2.172 57.994 55.803 0.031 0.000 0.851 231 Q CB -0.514 28.230 28.738 0.009 0.000 0.911 231 Q HN 0.647 nan 8.270 nan 0.000 0.418 232 N N -0.195 118.473 118.700 -0.053 0.000 2.188 232 N HA -0.095 4.645 4.740 0.000 0.000 0.184 232 N C 1.811 177.286 175.510 -0.058 0.000 1.018 232 N CA 1.105 54.111 53.050 -0.072 0.000 0.858 232 N CB -0.056 38.380 38.487 -0.085 0.000 0.989 232 N HN 0.265 nan 8.380 nan 0.000 0.426 233 I N 1.483 122.025 120.570 -0.046 0.000 2.179 233 I HA -0.242 3.928 4.170 0.000 0.000 0.242 233 I C 2.300 178.400 176.117 -0.029 0.000 1.088 233 I CA 0.851 62.135 61.300 -0.027 0.000 1.357 233 I CB -0.248 37.752 38.000 0.000 0.000 1.051 233 I HN 0.072 nan 8.210 nan 0.000 0.409 234 L N 0.325 121.520 121.223 -0.046 0.000 2.043 234 L HA -0.263 4.077 4.340 0.000 0.000 0.212 234 L C 2.784 179.642 176.870 -0.019 0.000 1.075 234 L CA 1.476 56.268 54.840 -0.080 0.000 0.752 234 L CB -0.614 41.324 42.059 -0.202 0.000 0.891 234 L HN 0.267 nan 8.230 nan 0.000 0.432 235 R N -0.234 120.273 120.500 0.012 0.000 2.152 235 R HA -0.170 4.170 4.340 0.000 0.000 0.232 235 R C 2.147 178.456 176.300 0.014 0.000 1.117 235 R CA 1.016 57.141 56.100 0.042 0.000 0.981 235 R CB 0.049 30.263 30.300 -0.143 0.000 0.870 235 R HN 0.382 nan 8.270 nan 0.000 0.451 236 Q N 0.709 120.501 119.800 -0.013 0.000 2.437 236 Q HA -0.053 4.287 4.340 0.000 0.000 0.210 236 Q C 0.022 176.028 176.000 0.011 0.000 0.972 236 Q CA 0.428 56.225 55.803 -0.009 0.000 0.903 236 Q CB -0.001 28.726 28.738 -0.018 0.000 0.967 236 Q HN 0.231 nan 8.270 nan 0.000 0.486 237 R N 0.810 121.321 120.500 0.018 0.000 3.184 237 R HA -0.143 4.198 4.340 0.000 0.000 0.242 237 R C 0.029 176.339 176.300 0.017 0.000 0.907 237 R CA 0.832 56.944 56.100 0.019 0.000 0.618 237 R CB -2.920 27.400 30.300 0.033 0.000 1.016 237 R HN 0.191 nan 8.270 nan 0.000 0.469 238 T N -0.444 114.118 114.554 0.013 0.000 2.909 238 T HA 0.236 4.586 4.350 0.000 0.000 0.286 238 T C 1.351 176.069 174.700 0.030 0.000 1.002 238 T CA -0.576 61.536 62.100 0.020 0.000 1.074 238 T CB 0.974 69.853 68.868 0.019 0.000 0.984 238 T HN 0.265 nan 8.240 nan 0.000 0.495 239 E N 2.458 122.680 120.200 0.037 0.000 2.385 239 E HA -0.016 4.335 4.350 0.000 0.000 0.194 239 E C 0.689 177.330 176.600 0.069 0.000 1.013 239 E CA -0.118 56.313 56.400 0.051 0.000 0.866 239 E CB 0.002 29.729 29.700 0.045 0.000 0.832 239 E HN 0.588 nan 8.360 nan 0.000 0.500 240 N N 2.213 120.949 118.700 0.059 0.000 2.386 240 N HA -0.074 4.666 4.740 0.000 0.000 0.273 240 N C 1.207 176.782 175.510 0.109 0.000 1.331 240 N CA 0.043 53.133 53.050 0.066 0.000 0.891 240 N CB 0.605 39.118 38.487 0.044 0.000 1.139 240 N HN -0.171 nan 8.380 nan 0.000 0.487 241 I N 2.328 122.973 120.570 0.125 0.000 2.264 241 I HA -0.179 3.992 4.170 0.000 0.000 0.248 241 I C 1.847 178.083 176.117 0.199 0.000 1.111 241 I CA 1.000 62.415 61.300 0.191 0.000 1.382 241 I CB -0.920 37.139 38.000 0.099 0.000 1.060 241 I HN 0.540 nan 8.210 nan 0.000 0.418 242 D N 0.499 120.979 120.400 0.133 0.000 2.117 242 D HA -0.057 4.583 4.640 0.000 0.000 0.198 242 D C 2.207 178.616 176.300 0.182 0.000 0.982 242 D CA 1.271 55.355 54.000 0.141 0.000 0.828 242 D CB -0.195 40.655 40.800 0.083 0.000 0.967 242 D HN 0.430 nan 8.370 nan 0.000 0.464 243 I N 1.103 121.755 120.570 0.137 0.000 2.179 243 I HA -0.267 3.903 4.170 0.000 0.000 0.242 243 I C 2.337 178.581 176.117 0.212 0.000 1.088 243 I CA 1.212 62.597 61.300 0.141 0.000 1.357 243 I CB -0.079 37.961 38.000 0.067 0.000 1.051 243 I HN -0.092 nan 8.210 nan 0.000 0.409 244 K N 0.781 121.298 120.400 0.196 0.000 2.026 244 K HA -0.193 4.127 4.320 0.000 0.000 0.208 244 K C 2.152 178.913 176.600 0.269 0.000 1.048 244 K CA 1.427 57.820 56.287 0.176 0.000 0.929 244 K CB -0.159 32.425 32.500 0.140 0.000 0.713 244 K HN 0.212 nan 8.250 nan 0.000 0.439 245 K N -0.023 120.608 120.400 0.384 0.000 2.074 245 K HA -0.232 4.089 4.320 0.000 0.000 0.209 245 K C 2.184 179.018 176.600 0.391 0.000 1.048 245 K CA 1.809 58.316 56.287 0.368 0.000 0.926 245 K CB -0.307 32.378 32.500 0.308 0.000 0.713 245 K HN 0.199 nan 8.250 nan 0.000 0.444 246 Y N 0.810 121.267 120.300 0.262 0.000 2.181 246 Y HA -0.309 4.242 4.550 0.000 0.000 0.288 246 Y C 2.478 178.517 175.900 0.233 0.000 1.146 246 Y CA 1.283 59.525 58.100 0.238 0.000 1.164 246 Y CB -0.536 37.992 38.460 0.113 0.000 0.982 246 Y HN 0.161 nan 8.280 nan 0.000 0.515 247 C N -0.863 118.575 119.300 0.230 0.000 2.446 247 C HA -0.119 4.341 4.460 0.000 0.000 0.277 247 C C 2.688 177.750 174.990 0.120 0.000 1.275 247 C CA 1.381 60.480 59.018 0.136 0.000 1.727 247 C CB -1.347 26.479 27.740 0.142 0.000 2.010 247 C HN 0.489 nan 8.230 nan 0.000 0.486 248 V N 0.358 120.360 119.914 0.146 0.000 2.407 248 V HA -0.199 3.921 4.120 0.000 0.000 0.248 248 V C 2.470 178.677 176.094 0.188 0.000 1.055 248 V CA 2.092 64.519 62.300 0.212 0.000 1.049 248 V CB -0.970 30.961 31.823 0.180 0.000 0.662 248 V HN 0.614 nan 8.190 nan 0.000 0.455 249 H N -1.473 117.654 119.070 0.094 0.000 2.353 249 H HA -0.199 4.357 4.556 0.000 0.000 0.300 249 H C 2.210 177.535 175.328 -0.005 0.000 1.090 249 H CA 2.427 58.494 56.048 0.032 0.000 1.327 249 H CB -0.200 29.529 29.762 -0.055 0.000 1.383 249 H HN 0.581 nan 8.280 nan 0.000 0.508 250 Y N 1.490 121.727 120.300 -0.106 0.000 2.163 250 Y HA -0.165 4.385 4.550 0.000 0.000 0.288 250 Y C 2.586 178.435 175.900 -0.084 0.000 1.136 250 Y CA 1.016 59.025 58.100 -0.152 0.000 1.147 250 Y CB -0.618 37.694 38.460 -0.248 0.000 0.987 250 Y HN 0.002 nan 8.280 nan 0.000 0.509 251 L N 0.167 121.337 121.223 -0.088 0.000 2.081 251 L HA -0.257 4.084 4.340 0.000 0.000 0.212 251 L C 2.432 179.123 176.870 -0.297 0.000 1.080 251 L CA 2.037 56.678 54.840 -0.331 0.000 0.754 251 L CB -0.670 41.019 42.059 -0.617 0.000 0.893 251 L HN 0.281 nan 8.230 nan 0.000 0.433 252 E N 0.459 120.662 120.200 0.004 0.000 2.047 252 E HA -0.204 4.146 4.350 0.000 0.000 0.191 252 E C 1.788 178.414 176.600 0.043 0.000 0.987 252 E CA 1.361 57.876 56.400 0.192 0.000 0.799 252 E CB -0.023 29.867 29.700 0.316 0.000 0.752 252 E HN 0.322 nan 8.360 nan 0.000 0.449 253 D N -0.432 119.952 120.400 -0.027 0.000 2.123 253 D HA -0.126 4.515 4.640 0.000 0.000 0.196 253 D C 1.767 177.989 176.300 -0.131 0.000 0.992 253 D CA 1.354 55.314 54.000 -0.066 0.000 0.833 253 D CB -0.013 40.735 40.800 -0.087 0.000 0.954 253 D HN 0.140 nan 8.370 nan 0.000 0.455 254 V N -0.429 119.321 119.914 -0.274 0.000 3.461 254 V HA 0.125 4.245 4.120 0.000 0.000 0.267 254 V C 1.584 177.645 176.094 -0.056 0.000 1.186 254 V CA 0.919 63.071 62.300 -0.246 0.000 1.154 254 V CB 0.018 31.549 31.823 -0.487 0.000 0.802 254 V HN 0.411 nan 8.190 nan 0.000 0.474 255 G N 0.080 108.849 108.800 -0.051 0.000 2.130 255 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 255 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 255 G C 0.800 175.625 174.900 -0.124 0.000 0.999 255 G CA 0.542 45.642 45.100 -0.001 0.000 0.686 255 G HN 0.433 nan 8.290 nan 0.000 0.515 256 S N -0.444 115.117 115.700 -0.230 0.000 2.387 256 S HA 0.121 4.592 4.470 0.000 0.000 0.226 256 S C 1.896 176.369 174.600 -0.212 0.000 1.026 256 S CA 1.487 59.428 58.200 -0.432 0.000 0.972 256 S CB -0.263 62.734 63.200 -0.338 0.000 0.814 256 S HN 0.373 nan 8.310 nan 0.000 0.477 257 F N 1.967 121.942 119.950 0.040 0.000 2.146 257 F HA -0.004 4.523 4.527 0.000 0.000 0.298 257 F C 2.459 178.322 175.800 0.105 0.000 1.096 257 F CA 0.943 59.025 58.000 0.137 0.000 1.275 257 F CB -0.891 38.178 39.000 0.115 0.000 1.008 257 F HN 0.176 nan 8.300 nan 0.000 0.480 258 E N -0.249 120.078 120.200 0.211 0.000 2.038 258 E HA -0.300 4.050 4.350 0.000 0.000 0.195 258 E C 2.228 178.855 176.600 0.044 0.000 1.000 258 E CA 1.656 58.118 56.400 0.104 0.000 0.803 258 E CB -0.883 28.868 29.700 0.085 0.000 0.750 258 E HN 0.438 nan 8.360 nan 0.000 0.448 259 Y N 0.954 121.181 120.300 -0.122 0.000 2.081 259 Y HA -0.299 4.251 4.550 0.000 0.000 0.280 259 Y C 2.407 178.293 175.900 -0.024 0.000 1.163 259 Y CA 2.663 60.676 58.100 -0.146 0.000 1.135 259 Y CB -0.731 37.431 38.460 -0.497 0.000 0.970 259 Y HN 0.118 nan 8.280 nan 0.000 0.498 260 T N 0.616 115.306 114.554 0.226 0.000 2.684 260 T HA -0.226 4.124 4.350 0.000 0.000 0.267 260 T C 1.887 176.423 174.700 -0.273 0.000 1.036 260 T CA 1.846 64.040 62.100 0.155 0.000 1.148 260 T CB -0.289 68.783 68.868 0.341 0.000 0.863 260 T HN 0.349 nan 8.240 nan 0.000 0.436 261 R N 0.912 121.229 120.500 -0.305 0.000 2.105 261 R HA -0.037 4.303 4.340 0.000 0.000 0.239 261 R C 2.491 178.543 176.300 -0.413 0.000 1.135 261 R CA 1.091 56.887 56.100 -0.508 0.000 0.967 261 R CB -0.281 29.854 30.300 -0.275 0.000 0.861 261 R HN 0.410 nan 8.270 nan 0.000 0.442 262 N N -0.139 118.390 118.700 -0.284 0.000 2.106 262 N HA -0.110 4.630 4.740 0.000 0.000 0.188 262 N C 1.656 176.988 175.510 -0.297 0.000 1.029 262 N CA 1.603 54.498 53.050 -0.258 0.000 0.848 262 N CB -0.227 38.110 38.487 -0.250 0.000 1.007 262 N HN 0.139 nan 8.380 nan 0.000 0.423 263 T N 2.368 116.707 114.554 -0.357 0.000 2.665 263 T HA -0.099 4.251 4.350 0.000 0.000 0.268 263 T C 2.177 176.684 174.700 -0.322 0.000 1.035 263 T CA 0.881 62.792 62.100 -0.314 0.000 1.151 263 T CB -0.318 68.347 68.868 -0.338 0.000 0.862 263 T HN 0.143 nan 8.240 nan 0.000 0.438 264 L N 0.308 121.239 121.223 -0.486 0.000 2.042 264 L HA -0.145 4.195 4.340 0.000 0.000 0.210 264 L C 2.675 179.376 176.870 -0.282 0.000 1.076 264 L CA 1.505 56.020 54.840 -0.542 0.000 0.749 264 L CB -0.402 40.843 42.059 -1.356 0.000 0.893 264 L HN 0.213 nan 8.230 nan 0.000 0.432 265 K N -0.164 120.071 120.400 -0.276 0.000 2.057 265 K HA -0.181 4.139 4.320 0.000 0.000 0.206 265 K C 2.029 178.603 176.600 -0.043 0.000 1.050 265 K CA 1.489 57.766 56.287 -0.016 0.000 0.935 265 K CB -0.092 32.411 32.500 0.006 0.000 0.715 265 K HN 0.354 nan 8.250 nan 0.000 0.439 266 E N 0.843 120.987 120.200 -0.093 0.000 2.110 266 E HA -0.161 4.189 4.350 0.000 0.000 0.193 266 E C 2.044 178.587 176.600 -0.095 0.000 0.988 266 E CA 0.866 57.218 56.400 -0.080 0.000 0.804 266 E CB -0.029 29.620 29.700 -0.084 0.000 0.745 266 E HN 0.211 nan 8.360 nan 0.000 0.458 267 L N 0.870 122.030 121.223 -0.105 0.000 2.027 267 L HA -0.194 4.147 4.340 0.000 0.000 0.206 267 L C 2.723 179.422 176.870 -0.285 0.000 1.074 267 L CA 1.261 56.027 54.840 -0.123 0.000 0.745 267 L CB -0.393 41.656 42.059 -0.016 0.000 0.898 267 L HN 0.217 nan 8.230 nan 0.000 0.433 268 E N 0.385 120.389 120.200 -0.327 0.000 2.058 268 E HA -0.270 4.080 4.350 0.000 0.000 0.194 268 E C 2.161 178.376 176.600 -0.642 0.000 0.997 268 E CA 1.344 57.369 56.400 -0.626 0.000 0.801 268 E CB 0.032 29.564 29.700 -0.281 0.000 0.746 268 E HN 0.453 nan 8.360 nan 0.000 0.450 269 A N 1.691 124.361 122.820 -0.251 0.000 1.859 269 A HA -0.263 4.058 4.320 0.000 0.000 0.217 269 A C 2.173 179.693 177.584 -0.106 0.000 1.198 269 A CA 2.032 54.025 52.037 -0.074 0.000 0.629 269 A CB -0.644 18.354 19.000 -0.003 0.000 0.830 269 A HN 0.230 nan 8.150 nan 0.000 0.446 270 K N -0.536 119.787 120.400 -0.129 0.000 2.103 270 K HA -0.132 4.188 4.320 0.000 0.000 0.207 270 K C 2.198 178.727 176.600 -0.119 0.000 1.048 270 K CA 1.161 57.392 56.287 -0.093 0.000 0.930 270 K CB -0.354 32.097 32.500 -0.083 0.000 0.716 270 K HN 0.416 nan 8.250 nan 0.000 0.444 271 A N 0.751 123.420 122.820 -0.251 0.000 1.884 271 A HA -0.222 4.098 4.320 0.000 0.000 0.219 271 A C 1.936 179.452 177.584 -0.113 0.000 1.197 271 A CA 1.804 53.680 52.037 -0.269 0.000 0.637 271 A CB -1.070 17.602 19.000 -0.547 0.000 0.827 271 A HN 0.400 nan 8.150 nan 0.000 0.450 272 Y N -0.197 120.063 120.300 -0.066 0.000 2.224 272 Y HA -0.161 4.389 4.550 0.000 0.000 0.289 272 Y C 2.375 178.269 175.900 -0.010 0.000 1.146 272 Y CA 1.340 59.419 58.100 -0.034 0.000 1.182 272 Y CB -0.732 37.702 38.460 -0.042 0.000 0.983 272 Y HN 0.344 nan 8.280 nan 0.000 0.524 273 K N 0.176 120.651 120.400 0.125 0.000 2.026 273 K HA -0.211 4.109 4.320 0.000 0.000 0.208 273 K C 1.983 178.613 176.600 0.050 0.000 1.048 273 K CA 1.678 58.006 56.287 0.069 0.000 0.929 273 K CB -0.118 32.402 32.500 0.034 0.000 0.713 273 K HN 0.392 nan 8.250 nan 0.000 0.439 274 Q N -0.071 119.748 119.800 0.032 0.000 2.297 274 Q HA -0.058 4.282 4.340 0.000 0.000 0.204 274 Q C 1.946 177.973 176.000 0.045 0.000 0.962 274 Q CA 0.871 56.684 55.803 0.017 0.000 0.879 274 Q CB 0.126 28.860 28.738 -0.006 0.000 0.947 274 Q HN 0.369 nan 8.270 nan 0.000 0.462 275 I N 0.922 121.561 120.570 0.116 0.000 2.277 275 I HA -0.183 3.987 4.170 0.000 0.000 0.243 275 I C 2.342 178.586 176.117 0.211 0.000 1.094 275 I CA 1.452 62.889 61.300 0.230 0.000 1.393 275 I CB -0.513 37.637 38.000 0.250 0.000 1.078 275 I HN 0.287 nan 8.210 nan 0.000 0.417 276 D N 0.826 121.311 120.400 0.141 0.000 2.269 276 D HA 0.068 4.708 4.640 0.000 0.000 0.208 276 D C 2.220 178.568 176.300 0.080 0.000 0.963 276 D CA 1.078 55.143 54.000 0.108 0.000 0.864 276 D CB -0.306 40.539 40.800 0.074 0.000 0.936 276 D HN 0.442 nan 8.370 nan 0.000 0.505 277 A N 0.342 123.196 122.820 0.056 0.000 1.933 277 A HA -0.099 4.221 4.320 0.000 0.000 0.218 277 A C 2.192 179.777 177.584 0.002 0.000 1.175 277 A CA 1.310 53.357 52.037 0.017 0.000 0.628 277 A CB -0.138 18.857 19.000 -0.008 0.000 0.814 277 A HN 0.349 nan 8.150 nan 0.000 0.444 278 R N -1.663 118.840 120.500 0.004 0.000 2.312 278 R HA 0.180 4.520 4.340 0.000 0.000 0.205 278 R C 0.961 177.342 176.300 0.136 0.000 0.904 278 R CA 0.810 56.869 56.100 -0.068 0.000 1.052 278 R CB 0.082 30.098 30.300 -0.473 0.000 1.014 278 R HN 0.833 nan 8.270 nan 0.000 0.503 279 G N 0.505 109.433 108.800 0.213 0.000 2.151 279 G HA2 -0.091 3.869 3.960 0.000 0.000 0.156 279 G HA3 -0.091 3.869 3.960 0.000 0.000 0.156 279 G C 0.326 175.420 174.900 0.324 0.000 1.017 279 G CA 0.025 45.278 45.100 0.254 0.000 0.686 279 G HN 0.617 nan 8.290 nan 0.000 0.503 280 G N -0.690 108.304 108.800 0.323 0.000 2.728 280 G HA2 0.268 4.228 3.960 0.000 0.000 0.686 280 G HA3 0.268 4.228 3.960 0.000 0.000 0.686 280 G C -0.667 174.328 174.900 0.159 0.000 1.337 280 G CA 0.238 45.467 45.100 0.214 0.000 0.861 280 G HN 1.751 nan 8.290 nan 0.000 0.597 281 N N 2.238 120.907 118.700 -0.052 0.000 2.701 281 N HA 0.425 5.165 4.740 0.000 0.000 0.258 281 N C -1.580 173.739 175.510 -0.317 0.000 1.262 281 N CA -1.440 51.376 53.050 -0.391 0.000 0.780 281 N CB 1.930 39.977 38.487 -0.734 0.000 1.380 281 N HN 0.112 nan 8.380 nan 0.000 0.548 282 P HA -0.069 nan 4.420 nan 0.000 0.217 282 P C 0.749 177.922 177.300 -0.212 0.000 1.150 282 P CA 1.210 64.173 63.100 -0.227 0.000 0.832 282 P CB 0.519 32.088 31.700 -0.218 0.000 0.787 283 E N -0.677 119.348 120.200 -0.292 0.000 2.110 283 E HA -0.165 4.185 4.350 0.000 0.000 0.193 283 E C 1.904 178.417 176.600 -0.145 0.000 0.988 283 E CA 0.854 57.128 56.400 -0.211 0.000 0.804 283 E CB -0.773 28.784 29.700 -0.238 0.000 0.745 283 E HN 0.192 nan 8.360 nan 0.000 0.458 284 L N 0.902 122.011 121.223 -0.189 0.000 2.068 284 L HA -0.079 4.261 4.340 0.000 0.000 0.204 284 L C 2.307 179.182 176.870 0.010 0.000 1.076 284 L CA 1.018 55.803 54.840 -0.091 0.000 0.753 284 L CB -0.182 41.764 42.059 -0.188 0.000 0.910 284 L HN -0.107 nan 8.230 nan 0.000 0.439 285 V N 0.440 120.359 119.914 0.008 0.000 2.380 285 V HA -0.358 3.762 4.120 0.000 0.000 0.251 285 V C 2.814 178.963 176.094 0.092 0.000 1.063 285 V CA 1.671 64.039 62.300 0.112 0.000 1.055 285 V CB -1.471 30.355 31.823 0.005 0.000 0.657 285 V HN 0.613 nan 8.190 nan 0.000 0.455 286 A N -0.286 122.541 122.820 0.012 0.000 1.873 286 A HA -0.256 4.064 4.320 0.000 0.000 0.218 286 A C 2.525 180.156 177.584 0.079 0.000 1.193 286 A CA 2.485 54.533 52.037 0.019 0.000 0.629 286 A CB -0.977 18.004 19.000 -0.032 0.000 0.826 286 A HN 0.475 nan 8.150 nan 0.000 0.447 287 L N -0.415 120.853 121.223 0.075 0.000 2.083 287 L HA -0.097 4.243 4.340 0.000 0.000 0.209 287 L C 2.558 179.543 176.870 0.191 0.000 1.083 287 L CA 2.171 57.090 54.840 0.131 0.000 0.752 287 L CB -1.098 41.051 42.059 0.151 0.000 0.899 287 L HN 0.421 nan 8.230 nan 0.000 0.433 288 V N -0.074 119.932 119.914 0.154 0.000 2.323 288 V HA -0.186 3.934 4.120 0.000 0.000 0.244 288 V C 3.209 179.389 176.094 0.144 0.000 1.041 288 V CA 2.398 64.749 62.300 0.086 0.000 1.025 288 V CB -1.141 30.631 31.823 -0.086 0.000 0.656 288 V HN 0.726 nan 8.190 nan 0.000 0.451 289 K N -0.161 120.370 120.400 0.218 0.000 2.057 289 K HA -0.285 4.035 4.320 0.000 0.000 0.207 289 K C 1.972 178.628 176.600 0.094 0.000 1.049 289 K CA 2.149 58.538 56.287 0.170 0.000 0.931 289 K CB -1.271 31.298 32.500 0.115 0.000 0.714 289 K HN 0.792 nan 8.250 nan 0.000 0.440 290 H N 0.336 119.425 119.070 0.032 0.000 2.290 290 H HA 0.019 4.575 4.556 0.000 0.000 0.298 290 H C 1.993 177.317 175.328 -0.005 0.000 1.087 290 H CA 2.183 58.236 56.048 0.009 0.000 1.291 290 H CB -0.146 29.630 29.762 0.024 0.000 1.369 290 H HN 0.295 nan 8.280 nan 0.000 0.492 291 L N -0.502 120.785 121.223 0.106 0.000 2.275 291 L HA -0.093 4.248 4.340 0.000 0.000 0.215 291 L C 2.415 179.241 176.870 -0.075 0.000 1.119 291 L CA 0.969 55.822 54.840 0.021 0.000 0.790 291 L CB -0.157 41.969 42.059 0.112 0.000 0.919 291 L HN 0.250 nan 8.230 nan 0.000 0.443 292 S N -1.166 114.495 115.700 -0.065 0.000 2.461 292 S HA -0.160 4.310 4.470 0.000 0.000 0.228 292 S C 2.160 176.281 174.600 -0.797 0.000 1.005 292 S CA 0.766 58.687 58.200 -0.465 0.000 0.942 292 S CB 0.058 63.132 63.200 -0.210 0.000 0.776 292 S HN 0.267 nan 8.310 nan 0.000 0.514 293 K N 1.958 122.104 120.400 -0.423 0.000 2.160 293 K HA -0.101 4.219 4.320 0.000 0.000 0.206 293 K C 1.971 178.362 176.600 -0.348 0.000 1.047 293 K CA 1.475 57.557 56.287 -0.342 0.000 0.930 293 K CB -0.796 31.551 32.500 -0.255 0.000 0.720 293 K HN 0.620 nan 8.250 nan 0.000 0.450 294 M N -0.244 119.145 119.600 -0.352 0.000 2.623 294 M HA 0.055 4.536 4.480 0.000 0.000 0.258 294 M C 0.275 176.561 176.300 -0.025 0.000 1.067 294 M CA 1.193 56.405 55.300 -0.146 0.000 1.068 294 M CB -0.425 32.148 32.600 -0.046 0.000 1.409 294 M HN 0.398 nan 8.290 nan 0.000 0.504 295 F N 0.000 119.905 119.950 -0.074 0.000 2.286 295 F HA 0.000 4.527 4.527 0.000 0.000 0.279 295 F CA 0.000 57.921 58.000 -0.132 0.000 1.383 295 F CB 0.000 38.774 39.000 -0.377 0.000 1.145 295 F HN 0.000 nan 8.300 nan 0.000 0.574