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 1c7o_1_F DATA FIRST_RESID 1 DATA SEQUENCE MIYDFTTKIS RKNLGSLKWD LMYSQNPEVG NEVVPLSVAD MEFKNPPELI DATA SEQUENCE EGLKKYLDET VLGYTGPTEE YKKTVKKWMK DRHQWDIQTD WIINTAGVVP DATA SEQUENCE AVFNAVREFT KPGDGVIIIT PVYYPFFMAI KNQERKIIEC ELLEKDGYYT DATA SEQUENCE IDFQKLEKLS KDKNNKALLF CSPHNPVGRV WKKDELQKIK DIVLKSDLML DATA SEQUENCE WSDEIHFDLI MPGYEHTVFQ SIDEQLADKT ITFTAPSKTF NIAGMGMSNI DATA SEQUENCE IIKNPDIRER FTKSRDATSG MPFTTLGYKA CEICYKECGK WLDGCIKVID DATA SEQUENCE KNQRIVKDFF EVNHPEIKAP LIEGTYLQWI DFRALKMDHK AMEEFMIHKA DATA SEQUENCE QIFFDEGYIF GDGGIGFERI NLAAPSSVIQ ESLERLNKAL KDLK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.001 176.300 -0.498 0.000 1.140 1 M CA 0.000 55.197 55.300 -0.171 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 I N 1.327 121.727 120.570 -0.282 0.000 2.395 2 I HA 0.301 4.470 4.170 -0.002 0.000 0.289 2 I C -1.198 174.820 176.117 -0.164 0.000 1.023 2 I CA -0.272 60.867 61.300 -0.269 0.000 1.350 2 I CB 0.446 38.388 38.000 -0.096 0.000 1.409 2 I HN 0.425 nan 8.210 nan 0.000 0.507 3 Y N 3.461 123.770 120.300 0.015 0.000 2.330 3 Y HA 0.254 4.803 4.550 -0.002 0.000 0.336 3 Y C 0.078 175.811 175.900 -0.278 0.000 1.036 3 Y CA -1.089 56.949 58.100 -0.104 0.000 1.125 3 Y CB 1.506 39.957 38.460 -0.015 0.000 1.194 3 Y HN 0.464 nan 8.280 nan 0.000 0.469 4 D N 3.556 123.801 120.400 -0.258 0.000 2.412 4 D HA 0.211 4.850 4.640 -0.002 0.000 0.224 4 D C -0.804 175.163 176.300 -0.555 0.000 1.093 4 D CA -0.216 53.633 54.000 -0.252 0.000 0.850 4 D CB 0.230 40.984 40.800 -0.076 0.000 1.046 4 D HN 0.458 nan 8.370 nan 0.000 0.507 5 F N 1.503 121.435 119.950 -0.030 0.000 2.735 5 F HA 0.110 4.636 4.527 -0.001 0.000 0.308 5 F C 1.859 177.752 175.800 0.155 0.000 1.112 5 F CA -0.147 57.762 58.000 -0.151 0.000 1.235 5 F CB 0.952 39.681 39.000 -0.452 0.000 1.027 5 F HN 0.346 nan 8.300 nan 0.000 0.528 6 T N -5.066 109.629 114.554 0.236 0.000 2.987 6 T HA 0.070 4.420 4.350 -0.002 0.000 0.248 6 T C 0.934 175.736 174.700 0.169 0.000 0.997 6 T CA 0.149 62.371 62.100 0.204 0.000 1.013 6 T CB -0.310 68.640 68.868 0.137 0.000 1.077 6 T HN -0.127 nan 8.240 nan 0.000 0.483 7 T N 3.602 118.243 114.554 0.144 0.000 2.792 7 T HA 0.142 4.491 4.350 -0.002 0.000 0.286 7 T C -0.002 174.773 174.700 0.124 0.000 0.970 7 T CA 0.090 62.257 62.100 0.112 0.000 1.187 7 T CB 0.324 69.243 68.868 0.086 0.000 0.915 7 T HN 0.372 nan 8.240 nan 0.000 0.529 8 K N 5.433 125.892 120.400 0.099 0.000 2.378 8 K HA 0.237 4.556 4.320 -0.002 0.000 0.288 8 K C 0.385 177.034 176.600 0.081 0.000 1.057 8 K CA -0.380 55.964 56.287 0.095 0.000 0.971 8 K CB 0.048 32.597 32.500 0.082 0.000 0.975 8 K HN 0.657 nan 8.250 nan 0.000 0.475 9 I N -0.184 120.436 120.570 0.083 0.000 2.924 9 I HA 0.461 4.630 4.170 -0.002 0.000 0.316 9 I C -0.424 175.684 176.117 -0.015 0.000 1.014 9 I CA -0.814 60.499 61.300 0.022 0.000 1.106 9 I CB 1.998 39.994 38.000 -0.007 0.000 1.311 9 I HN 0.427 nan 8.210 nan 0.000 0.502 10 S N 1.747 117.331 115.700 -0.193 0.000 2.707 10 S HA 0.491 4.961 4.470 -0.002 0.000 0.303 10 S C -0.126 174.010 174.600 -0.773 0.000 1.132 10 S CA -0.904 57.029 58.200 -0.445 0.000 1.046 10 S CB 0.890 63.998 63.200 -0.153 0.000 1.004 10 S HN 0.769 nan 8.310 nan 0.000 0.483 11 R N 3.335 122.830 120.500 -1.676 0.000 2.696 11 R HA 0.246 4.585 4.340 -0.002 0.000 0.355 11 R C 0.102 175.955 176.300 -0.745 0.000 1.138 11 R CA -0.514 54.879 56.100 -1.178 0.000 1.059 11 R CB 0.170 29.679 30.300 -1.319 0.000 1.380 11 R HN 0.445 nan 8.270 nan 0.000 0.578 12 K N 1.919 122.066 120.400 -0.423 0.000 2.326 12 K HA -0.009 4.310 4.320 -0.002 0.000 0.275 12 K C -0.058 176.483 176.600 -0.098 0.000 1.018 12 K CA -0.075 56.210 56.287 -0.003 0.000 0.962 12 K CB 0.419 32.981 32.500 0.104 0.000 0.953 12 K HN 0.125 nan 8.250 nan 0.000 0.475 13 N N 2.536 121.183 118.700 -0.089 0.000 2.710 13 N HA -0.215 4.524 4.740 -0.002 0.000 0.249 13 N C -0.323 175.138 175.510 -0.081 0.000 1.059 13 N CA 0.965 53.957 53.050 -0.097 0.000 0.720 13 N CB -1.071 37.348 38.487 -0.113 0.000 0.983 13 N HN 0.597 nan 8.380 nan 0.000 0.544 14 L N -1.699 119.475 121.223 -0.081 0.000 2.959 14 L HA 0.305 4.644 4.340 -0.002 0.000 0.259 14 L C 1.502 178.341 176.870 -0.051 0.000 1.185 14 L CA 0.409 55.199 54.840 -0.085 0.000 0.998 14 L CB 0.255 42.231 42.059 -0.137 0.000 1.337 14 L HN 0.290 nan 8.230 nan 0.000 0.555 15 G N 0.502 109.289 108.800 -0.021 0.000 2.143 15 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.249 15 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.249 15 G C 0.310 175.226 174.900 0.026 0.000 0.981 15 G CA 0.459 45.560 45.100 0.002 0.000 0.665 15 G HN 0.361 nan 8.290 nan 0.000 0.528 16 S N -0.056 115.668 115.700 0.041 0.000 2.448 16 S HA 0.501 4.970 4.470 -0.002 0.000 0.279 16 S C 1.820 176.511 174.600 0.152 0.000 1.195 16 S CA -0.288 57.967 58.200 0.092 0.000 1.051 16 S CB 0.630 63.880 63.200 0.084 0.000 0.948 16 S HN 0.378 nan 8.310 nan 0.000 0.493 17 L N 5.679 126.979 121.223 0.128 0.000 2.079 17 L HA -0.072 4.267 4.340 -0.002 0.000 0.210 17 L C 2.483 179.439 176.870 0.144 0.000 1.081 17 L CA 1.964 56.878 54.840 0.123 0.000 0.752 17 L CB -0.675 41.449 42.059 0.108 0.000 0.896 17 L HN 0.775 nan 8.230 nan 0.000 0.433 18 K N -1.456 119.054 120.400 0.183 0.000 2.002 18 K HA -0.233 4.086 4.320 -0.002 0.000 0.209 18 K C 2.124 178.772 176.600 0.080 0.000 1.048 18 K CA 1.791 58.162 56.287 0.140 0.000 0.930 18 K CB -0.393 32.215 32.500 0.179 0.000 0.714 18 K HN 0.190 nan 8.250 nan 0.000 0.438 19 W N 1.903 123.196 121.300 -0.012 0.000 2.388 19 W HA -0.095 4.564 4.660 -0.001 0.000 0.294 19 W C 1.793 178.373 176.519 0.102 0.000 1.212 19 W CA 1.003 58.343 57.345 -0.009 0.000 1.271 19 W CB -0.333 29.169 29.460 0.069 0.000 1.126 19 W HN 0.248 nan 8.180 nan 0.000 0.535 20 D N -0.440 120.145 120.400 0.308 0.000 2.178 20 D HA -0.126 4.513 4.640 -0.002 0.000 0.202 20 D C 2.122 178.506 176.300 0.141 0.000 0.974 20 D CA 0.939 55.083 54.000 0.239 0.000 0.841 20 D CB -0.708 40.178 40.800 0.144 0.000 0.953 20 D HN 0.057 nan 8.370 nan 0.000 0.478 21 L N 0.439 121.703 121.223 0.069 0.000 2.093 21 L HA -0.033 4.306 4.340 -0.002 0.000 0.208 21 L C 2.119 178.950 176.870 -0.064 0.000 1.085 21 L CA 1.398 56.250 54.840 0.020 0.000 0.755 21 L CB -0.545 41.528 42.059 0.024 0.000 0.904 21 L HN 0.001 nan 8.230 nan 0.000 0.435 22 M N -1.781 117.663 119.600 -0.260 0.000 2.065 22 M HA -0.287 4.192 4.480 -0.002 0.000 0.259 22 M C 2.241 178.236 176.300 -0.509 0.000 1.069 22 M CA 2.110 56.988 55.300 -0.704 0.000 1.110 22 M CB -0.374 31.463 32.600 -1.271 0.000 1.328 22 M HN 0.290 nan 8.290 nan 0.000 0.405 23 Y N -0.389 119.765 120.300 -0.243 0.000 2.224 23 Y HA -0.209 4.340 4.550 -0.001 0.000 0.289 23 Y C 3.046 178.915 175.900 -0.053 0.000 1.146 23 Y CA 1.772 59.797 58.100 -0.124 0.000 1.182 23 Y CB -0.699 37.725 38.460 -0.060 0.000 0.983 23 Y HN 0.410 nan 8.280 nan 0.000 0.524 24 S N -0.105 115.669 115.700 0.122 0.000 2.400 24 S HA -0.257 4.212 4.470 -0.002 0.000 0.232 24 S C 1.825 176.471 174.600 0.077 0.000 1.025 24 S CA 1.743 59.996 58.200 0.088 0.000 0.993 24 S CB -0.194 63.048 63.200 0.070 0.000 0.808 24 S HN 0.559 nan 8.310 nan 0.000 0.478 25 Q N -0.019 119.820 119.800 0.064 0.000 2.163 25 Q HA 0.159 4.498 4.340 -0.002 0.000 0.198 25 Q C 0.365 176.408 176.000 0.071 0.000 0.954 25 Q CA 0.651 56.510 55.803 0.094 0.000 0.851 25 Q CB 0.122 28.953 28.738 0.155 0.000 0.928 25 Q HN 0.370 nan 8.270 nan 0.000 0.459 26 N N -0.339 118.384 118.700 0.039 0.000 2.727 26 N HA 0.175 4.914 4.740 -0.002 0.000 0.252 26 N C -2.491 173.044 175.510 0.041 0.000 1.283 26 N CA -1.842 51.207 53.050 -0.002 0.000 0.782 26 N CB 1.258 39.711 38.487 -0.058 0.000 1.199 26 N HN -0.194 nan 8.380 nan 0.000 0.520 27 P HA -0.097 nan 4.420 nan 0.000 0.218 27 P C 0.060 177.430 177.300 0.118 0.000 1.146 27 P CA 1.302 64.479 63.100 0.128 0.000 0.813 27 P CB 0.446 32.205 31.700 0.099 0.000 0.778 28 E N -1.274 118.976 120.200 0.083 0.000 2.465 28 E HA 0.056 4.405 4.350 -0.002 0.000 0.191 28 E C 0.398 177.023 176.600 0.041 0.000 1.053 28 E CA -0.205 56.235 56.400 0.067 0.000 0.869 28 E CB -0.529 29.210 29.700 0.066 0.000 0.977 28 E HN 0.037 nan 8.360 nan 0.000 0.483 29 V N 1.094 121.015 119.914 0.011 0.000 2.814 29 V HA 0.158 4.277 4.120 -0.002 0.000 0.307 29 V C 0.893 176.970 176.094 -0.029 0.000 1.089 29 V CA 0.349 62.619 62.300 -0.050 0.000 1.212 29 V CB 0.516 32.197 31.823 -0.237 0.000 0.912 29 V HN 0.325 nan 8.190 nan 0.000 0.497 30 G N 4.763 113.542 108.800 -0.035 0.000 2.491 30 G HA2 0.040 3.999 3.960 -0.002 0.000 0.242 30 G HA3 0.040 3.999 3.960 -0.002 0.000 0.242 30 G C 0.911 175.808 174.900 -0.005 0.000 1.266 30 G CA 0.178 45.271 45.100 -0.011 0.000 0.844 30 G HN 1.079 nan 8.290 nan 0.000 0.571 31 N N 0.740 119.468 118.700 0.046 0.000 2.459 31 N HA -0.140 4.599 4.740 -0.002 0.000 0.181 31 N C 1.484 177.041 175.510 0.077 0.000 1.046 31 N CA 1.345 54.450 53.050 0.092 0.000 0.904 31 N CB 0.039 38.582 38.487 0.093 0.000 0.964 31 N HN 0.691 nan 8.380 nan 0.000 0.444 32 E N 0.873 121.092 120.200 0.032 0.000 2.442 32 E HA 0.018 4.367 4.350 -0.002 0.000 0.195 32 E C 0.054 176.647 176.600 -0.012 0.000 1.030 32 E CA -0.154 56.261 56.400 0.026 0.000 0.869 32 E CB -0.268 29.439 29.700 0.012 0.000 0.857 32 E HN 0.078 nan 8.360 nan 0.000 0.505 33 V N 2.041 121.913 119.914 -0.071 0.000 2.637 33 V HA 0.075 4.195 4.120 -0.002 0.000 0.296 33 V C 0.177 176.087 176.094 -0.306 0.000 1.046 33 V CA -0.278 61.923 62.300 -0.166 0.000 1.066 33 V CB 1.475 33.183 31.823 -0.193 0.000 0.968 33 V HN 0.026 nan 8.190 nan 0.000 0.483 34 V N 7.793 127.517 119.914 -0.317 0.000 2.378 34 V HA 0.358 4.477 4.120 -0.002 0.000 0.288 34 V C -1.998 173.783 176.094 -0.522 0.000 1.016 34 V CA -1.674 60.338 62.300 -0.479 0.000 0.840 34 V CB 1.851 33.590 31.823 -0.141 0.000 0.994 34 V HN 0.782 nan 8.190 nan 0.000 0.431 35 P HA 0.176 nan 4.420 nan 0.000 0.269 35 P C -0.400 176.736 177.300 -0.275 0.000 1.209 35 P CA 0.052 62.821 63.100 -0.552 0.000 0.776 35 P CB 1.132 32.351 31.700 -0.801 0.000 0.876 36 L N 1.350 122.506 121.223 -0.112 0.000 3.186 36 L HA 0.123 4.462 4.340 -0.002 0.000 0.292 36 L C 1.500 178.449 176.870 0.132 0.000 1.303 36 L CA -0.152 54.689 54.840 0.002 0.000 0.940 36 L CB 0.107 42.172 42.059 0.011 0.000 1.358 36 L HN 0.373 nan 8.230 nan 0.000 0.581 37 S N -1.526 114.240 115.700 0.111 0.000 2.661 37 S HA 0.213 4.682 4.470 -0.002 0.000 0.162 37 S C 0.872 175.608 174.600 0.227 0.000 0.788 37 S CA -0.263 58.053 58.200 0.194 0.000 1.003 37 S CB -0.091 63.200 63.200 0.152 0.000 0.713 37 S HN -0.039 nan 8.310 nan 0.000 0.519 38 V N 2.695 122.728 119.914 0.198 0.000 2.975 38 V HA 0.215 4.334 4.120 -0.002 0.000 0.300 38 V C 0.923 177.168 176.094 0.252 0.000 1.186 38 V CA 0.418 62.855 62.300 0.228 0.000 1.311 38 V CB -0.132 31.806 31.823 0.192 0.000 0.917 38 V HN 0.798 nan 8.190 nan 0.000 0.512 39 A N 4.220 127.199 122.820 0.265 0.000 3.004 39 A HA 0.502 4.821 4.320 -0.002 0.000 0.286 39 A C 0.045 177.833 177.584 0.341 0.000 1.632 39 A CA -0.275 51.962 52.037 0.335 0.000 1.339 39 A CB -0.781 18.351 19.000 0.221 0.000 1.136 39 A HN 0.951 nan 8.150 nan 0.000 0.577 40 D N 0.339 120.926 120.400 0.311 0.000 2.596 40 D HA 0.465 5.104 4.640 -0.002 0.000 0.234 40 D C -0.485 175.897 176.300 0.136 0.000 1.181 40 D CA -0.680 53.471 54.000 0.252 0.000 0.856 40 D CB 0.564 41.473 40.800 0.182 0.000 1.498 40 D HN 0.198 nan 8.370 nan 0.000 0.446 41 M N 0.492 120.157 119.600 0.107 0.000 2.274 41 M HA 0.222 4.701 4.480 -0.002 0.000 0.344 41 M C 0.399 176.682 176.300 -0.028 0.000 1.161 41 M CA -0.425 54.857 55.300 -0.031 0.000 1.126 41 M CB 1.103 33.815 32.600 0.187 0.000 1.522 41 M HN 0.260 nan 8.290 nan 0.000 0.461 42 E N 2.677 122.721 120.200 -0.260 0.000 2.338 42 E HA 0.303 4.652 4.350 -0.002 0.000 0.231 42 E C -1.182 175.279 176.600 -0.232 0.000 1.231 42 E CA 0.115 56.412 56.400 -0.173 0.000 1.490 42 E CB -0.224 29.380 29.700 -0.160 0.000 1.360 42 E HN 0.440 nan 8.360 nan 0.000 0.435 43 F N 0.155 120.201 119.950 0.161 0.000 2.593 43 F HA 0.373 4.900 4.527 -0.001 0.000 0.320 43 F C 0.928 176.833 175.800 0.175 0.000 1.060 43 F CA -1.376 56.742 58.000 0.197 0.000 0.940 43 F CB 1.444 40.652 39.000 0.346 0.000 1.268 43 F HN -0.376 nan 8.300 nan 0.000 0.475 44 K N 1.404 122.010 120.400 0.343 0.000 2.138 44 K HA 0.225 4.544 4.320 -0.002 0.000 0.251 44 K C -0.247 176.466 176.600 0.189 0.000 1.015 44 K CA -0.398 55.998 56.287 0.182 0.000 0.917 44 K CB 0.411 32.968 32.500 0.094 0.000 1.021 44 K HN 0.546 nan 8.250 nan 0.000 0.485 45 N N 1.680 120.389 118.700 0.014 0.000 2.399 45 N HA 0.149 4.888 4.740 -0.002 0.000 0.250 45 N C -2.355 172.886 175.510 -0.447 0.000 1.272 45 N CA -1.098 51.825 53.050 -0.213 0.000 0.928 45 N CB -0.100 38.276 38.487 -0.186 0.000 1.158 45 N HN 0.157 nan 8.380 nan 0.000 0.463 46 P HA 0.023 nan 4.420 nan 0.000 0.261 46 P C -1.787 175.285 177.300 -0.381 0.000 1.173 46 P CA -0.579 61.895 63.100 -1.043 0.000 0.760 46 P CB 0.147 31.210 31.700 -1.062 0.000 0.783 47 P HA -0.191 nan 4.420 nan 0.000 0.215 47 P C 1.155 178.430 177.300 -0.041 0.000 1.153 47 P CA 1.472 64.560 63.100 -0.019 0.000 0.853 47 P CB 0.031 31.801 31.700 0.118 0.000 0.788 48 E N -0.784 119.397 120.200 -0.032 0.000 2.118 48 E HA -0.188 4.161 4.350 -0.002 0.000 0.195 48 E C 1.831 178.366 176.600 -0.109 0.000 0.992 48 E CA 0.865 57.241 56.400 -0.041 0.000 0.804 48 E CB -1.131 28.556 29.700 -0.020 0.000 0.741 48 E HN 0.136 nan 8.360 nan 0.000 0.458 49 L N 0.346 121.453 121.223 -0.193 0.000 1.994 49 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 49 L C 1.864 178.652 176.870 -0.138 0.000 1.071 49 L CA 1.550 56.262 54.840 -0.212 0.000 0.745 49 L CB -0.393 41.485 42.059 -0.303 0.000 0.892 49 L HN 0.110 nan 8.230 nan 0.000 0.431 50 I N 0.076 120.573 120.570 -0.121 0.000 2.163 50 I HA -0.240 3.929 4.170 -0.002 0.000 0.243 50 I C 2.511 178.602 176.117 -0.043 0.000 1.085 50 I CA 1.291 62.546 61.300 -0.074 0.000 1.347 50 I CB -1.557 36.405 38.000 -0.063 0.000 1.044 50 I HN 0.376 nan 8.210 nan 0.000 0.408 51 E N 0.754 120.932 120.200 -0.036 0.000 2.106 51 E HA -0.112 4.237 4.350 -0.002 0.000 0.192 51 E C 2.332 178.927 176.600 -0.008 0.000 0.984 51 E CA 1.227 57.619 56.400 -0.014 0.000 0.806 51 E CB -0.609 29.088 29.700 -0.005 0.000 0.750 51 E HN 0.540 nan 8.360 nan 0.000 0.458 52 G N 1.281 110.065 108.800 -0.027 0.000 2.402 52 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.216 52 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.216 52 G C 1.737 176.645 174.900 0.014 0.000 1.162 52 G CA 0.401 45.489 45.100 -0.020 0.000 0.777 52 G HN 0.174 nan 8.290 nan 0.000 0.539 53 L N -0.140 121.081 121.223 -0.003 0.000 2.093 53 L HA -0.010 4.329 4.340 -0.002 0.000 0.208 53 L C 2.935 179.850 176.870 0.075 0.000 1.085 53 L CA 1.032 55.898 54.840 0.044 0.000 0.755 53 L CB -0.256 41.803 42.059 -0.001 0.000 0.904 53 L HN 0.177 nan 8.230 nan 0.000 0.435 54 K N 0.253 120.674 120.400 0.034 0.000 2.097 54 K HA -0.203 4.117 4.320 -0.002 0.000 0.205 54 K C 2.149 178.771 176.600 0.037 0.000 1.050 54 K CA 1.124 57.426 56.287 0.025 0.000 0.938 54 K CB -0.050 32.455 32.500 0.007 0.000 0.718 54 K HN 0.167 nan 8.250 nan 0.000 0.442 55 K N 0.461 120.891 120.400 0.051 0.000 2.057 55 K HA -0.191 4.128 4.320 -0.002 0.000 0.206 55 K C 2.011 178.670 176.600 0.097 0.000 1.050 55 K CA 1.261 57.583 56.287 0.058 0.000 0.935 55 K CB -0.169 32.365 32.500 0.057 0.000 0.715 55 K HN 0.140 nan 8.250 nan 0.000 0.439 56 Y N 0.918 121.209 120.300 -0.014 0.000 2.352 56 Y HA -0.074 4.475 4.550 -0.001 0.000 0.292 56 Y C 1.550 177.443 175.900 -0.010 0.000 1.136 56 Y CA 0.823 58.917 58.100 -0.009 0.000 1.227 56 Y CB 0.210 38.665 38.460 -0.008 0.000 0.991 56 Y HN 0.026 nan 8.280 nan 0.000 0.545 57 L N -0.230 120.990 121.223 -0.006 0.000 2.376 57 L HA -0.158 4.181 4.340 -0.002 0.000 0.219 57 L C 1.096 177.900 176.870 -0.110 0.000 1.133 57 L CA 0.886 55.675 54.840 -0.085 0.000 0.816 57 L CB -0.208 41.839 42.059 -0.021 0.000 0.933 57 L HN 0.207 nan 8.230 nan 0.000 0.449 58 D N -0.483 119.869 120.400 -0.082 0.000 2.349 58 D HA -0.019 4.621 4.640 -0.002 0.000 0.214 58 D C 1.115 177.360 176.300 -0.092 0.000 1.063 58 D CA 0.479 54.438 54.000 -0.070 0.000 0.847 58 D CB 0.466 41.246 40.800 -0.033 0.000 0.933 58 D HN 0.441 nan 8.370 nan 0.000 0.513 59 E N -0.344 119.766 120.200 -0.150 0.000 2.526 59 E HA 0.105 4.454 4.350 -0.002 0.000 0.208 59 E C 0.391 176.840 176.600 -0.251 0.000 0.997 59 E CA 0.026 56.337 56.400 -0.150 0.000 0.961 59 E CB 1.417 31.073 29.700 -0.073 0.000 1.030 59 E HN -0.121 nan 8.360 nan 0.000 0.483 60 T N -0.235 114.111 114.554 -0.346 0.000 2.816 60 T HA 0.379 4.728 4.350 -0.002 0.000 0.299 60 T C -1.560 173.002 174.700 -0.230 0.000 1.230 60 T CA -0.583 61.309 62.100 -0.347 0.000 1.007 60 T CB 1.889 70.353 68.868 -0.673 0.000 1.289 60 T HN -0.164 nan 8.240 nan 0.000 0.508 61 V N 3.750 123.568 119.914 -0.159 0.000 2.427 61 V HA 0.427 4.546 4.120 -0.002 0.000 0.286 61 V C 0.558 176.594 176.094 -0.097 0.000 1.034 61 V CA -0.637 61.599 62.300 -0.108 0.000 0.893 61 V CB 1.498 33.276 31.823 -0.074 0.000 0.982 61 V HN 0.772 nan 8.190 nan 0.000 0.452 62 L N 5.317 126.486 121.223 -0.089 0.000 2.919 62 L HA 0.314 4.653 4.340 -0.002 0.000 0.242 62 L C 1.171 177.978 176.870 -0.104 0.000 1.366 62 L CA 0.085 54.881 54.840 -0.073 0.000 1.212 62 L CB -0.878 41.142 42.059 -0.064 0.000 1.604 62 L HN 0.793 nan 8.230 nan 0.000 0.433 63 G N -1.702 107.037 108.800 -0.102 0.000 2.583 63 G HA2 0.280 4.239 3.960 -0.002 0.000 0.280 63 G HA3 0.280 4.239 3.960 -0.002 0.000 0.280 63 G C -0.883 173.910 174.900 -0.179 0.000 1.376 63 G CA -0.632 44.359 45.100 -0.182 0.000 1.043 63 G HN 0.039 nan 8.290 nan 0.000 0.538 64 Y N 0.405 120.655 120.300 -0.085 0.000 2.802 64 Y HA 0.238 4.787 4.550 -0.002 0.000 0.333 64 Y C 1.101 177.022 175.900 0.035 0.000 1.244 64 Y CA 0.680 58.704 58.100 -0.126 0.000 1.558 64 Y CB 0.086 38.360 38.460 -0.309 0.000 1.233 64 Y HN 0.173 nan 8.280 nan 0.000 0.547 65 T N 2.456 117.206 114.554 0.326 0.000 2.912 65 T HA 0.717 5.066 4.350 -0.002 0.000 0.299 65 T C 0.161 174.994 174.700 0.221 0.000 1.052 65 T CA -0.704 61.537 62.100 0.235 0.000 0.996 65 T CB 1.840 70.829 68.868 0.201 0.000 1.070 65 T HN 0.809 nan 8.240 nan 0.000 0.465 66 G N 1.786 110.552 108.800 -0.058 0.000 2.714 66 G HA2 0.814 4.773 3.960 -0.002 0.000 0.292 66 G HA3 0.814 4.773 3.960 -0.002 0.000 0.292 66 G C -2.949 171.469 174.900 -0.802 0.000 1.308 66 G CA -1.727 43.184 45.100 -0.315 0.000 0.964 66 G HN 0.533 nan 8.290 nan 0.000 0.484 67 P HA 0.222 nan 4.420 nan 0.000 0.281 67 P C 0.297 177.427 177.300 -0.284 0.000 1.252 67 P CA 0.020 62.601 63.100 -0.865 0.000 0.778 67 P CB 1.108 32.442 31.700 -0.611 0.000 0.895 68 T N -0.359 114.114 114.554 -0.135 0.000 2.882 68 T HA 0.149 4.498 4.350 -0.002 0.000 0.287 68 T C 1.280 176.025 174.700 0.075 0.000 1.014 68 T CA -0.519 61.577 62.100 -0.007 0.000 1.049 68 T CB 0.837 69.722 68.868 0.028 0.000 1.001 68 T HN 0.271 nan 8.240 nan 0.000 0.525 69 E N 0.491 120.721 120.200 0.051 0.000 2.153 69 E HA -0.142 4.207 4.350 -0.002 0.000 0.194 69 E C 1.915 178.553 176.600 0.062 0.000 0.988 69 E CA 1.288 57.721 56.400 0.054 0.000 0.811 69 E CB -0.286 29.430 29.700 0.028 0.000 0.746 69 E HN 0.892 nan 8.360 nan 0.000 0.466 70 E N 0.481 120.718 120.200 0.062 0.000 2.058 70 E HA -0.226 4.123 4.350 -0.002 0.000 0.194 70 E C 2.017 178.656 176.600 0.065 0.000 0.997 70 E CA 1.216 57.648 56.400 0.052 0.000 0.801 70 E CB -0.628 29.102 29.700 0.050 0.000 0.746 70 E HN 0.368 nan 8.360 nan 0.000 0.450 71 Y N 1.368 121.670 120.300 0.003 0.000 2.081 71 Y HA -0.280 4.269 4.550 -0.002 0.000 0.280 71 Y C 1.879 177.814 175.900 0.060 0.000 1.163 71 Y CA 2.636 60.752 58.100 0.025 0.000 1.135 71 Y CB -0.175 38.294 38.460 0.014 0.000 0.970 71 Y HN -0.004 nan 8.280 nan 0.000 0.498 72 K N 0.216 120.685 120.400 0.116 0.000 2.063 72 K HA -0.202 4.117 4.320 -0.002 0.000 0.208 72 K C 1.976 178.546 176.600 -0.050 0.000 1.048 72 K CA 2.030 58.342 56.287 0.042 0.000 0.928 72 K CB -0.223 32.340 32.500 0.106 0.000 0.713 72 K HN 0.384 nan 8.250 nan 0.000 0.442 73 K N 0.302 120.682 120.400 -0.033 0.000 2.097 73 K HA -0.084 4.235 4.320 -0.002 0.000 0.206 73 K C 2.206 178.784 176.600 -0.036 0.000 1.049 73 K CA 1.668 57.931 56.287 -0.039 0.000 0.933 73 K CB -0.221 32.266 32.500 -0.020 0.000 0.717 73 K HN 0.094 nan 8.250 nan 0.000 0.442 74 T N 1.031 115.559 114.554 -0.043 0.000 2.777 74 T HA -0.095 4.254 4.350 -0.002 0.000 0.266 74 T C 2.065 176.822 174.700 0.095 0.000 1.040 74 T CA 1.102 63.213 62.100 0.019 0.000 1.141 74 T CB -0.183 68.679 68.868 -0.010 0.000 0.868 74 T HN -0.050 nan 8.240 nan 0.000 0.444 75 V N 1.714 121.632 119.914 0.006 0.000 2.358 75 V HA -0.152 3.967 4.120 -0.002 0.000 0.246 75 V C 2.511 178.647 176.094 0.069 0.000 1.047 75 V CA 1.664 64.046 62.300 0.138 0.000 1.035 75 V CB -0.510 31.332 31.823 0.031 0.000 0.658 75 V HN 0.463 nan 8.190 nan 0.000 0.452 76 K N 0.429 120.811 120.400 -0.030 0.000 2.148 76 K HA -0.225 4.094 4.320 -0.002 0.000 0.204 76 K C 2.229 178.780 176.600 -0.081 0.000 1.050 76 K CA 1.705 57.925 56.287 -0.111 0.000 0.942 76 K CB -0.112 32.293 32.500 -0.158 0.000 0.724 76 K HN 0.377 nan 8.250 nan 0.000 0.446 77 K N 0.055 120.437 120.400 -0.029 0.000 2.103 77 K HA -0.160 4.159 4.320 -0.002 0.000 0.204 77 K C 1.961 178.544 176.600 -0.028 0.000 1.052 77 K CA 1.129 57.401 56.287 -0.025 0.000 0.945 77 K CB -0.240 32.267 32.500 0.012 0.000 0.722 77 K HN 0.379 nan 8.250 nan 0.000 0.443 78 W N 0.909 122.075 121.300 -0.224 0.000 2.355 78 W HA -0.247 4.412 4.660 -0.002 0.000 0.309 78 W C 1.472 177.897 176.519 -0.157 0.000 1.206 78 W CA 1.052 58.185 57.345 -0.353 0.000 1.284 78 W CB -0.045 28.823 29.460 -0.986 0.000 1.145 78 W HN 0.128 nan 8.180 nan 0.000 0.502 79 M N 0.799 120.433 119.600 0.057 0.000 2.108 79 M HA -0.194 4.285 4.480 -0.002 0.000 0.261 79 M C 1.853 178.189 176.300 0.060 0.000 1.066 79 M CA 1.724 57.123 55.300 0.164 0.000 1.107 79 M CB -1.801 30.809 32.600 0.016 0.000 1.356 79 M HN -0.121 nan 8.290 nan 0.000 0.406 80 K N 0.866 121.231 120.400 -0.059 0.000 2.001 80 K HA -0.107 4.212 4.320 -0.002 0.000 0.208 80 K C 1.521 178.048 176.600 -0.121 0.000 1.048 80 K CA 1.567 57.816 56.287 -0.063 0.000 0.932 80 K CB -0.336 32.114 32.500 -0.083 0.000 0.715 80 K HN 0.196 nan 8.250 nan 0.000 0.437 81 D N -0.168 120.107 120.400 -0.208 0.000 2.117 81 D HA -0.096 4.543 4.640 -0.002 0.000 0.198 81 D C 1.867 177.910 176.300 -0.427 0.000 0.982 81 D CA 0.936 54.769 54.000 -0.278 0.000 0.828 81 D CB 0.053 40.683 40.800 -0.283 0.000 0.967 81 D HN 0.121 nan 8.370 nan 0.000 0.464 82 R N -0.416 119.668 120.500 -0.693 0.000 2.223 82 R HA 0.068 4.407 4.340 -0.002 0.000 0.198 82 R C 0.611 176.331 176.300 -0.967 0.000 0.984 82 R CA 0.539 56.051 56.100 -0.981 0.000 1.018 82 R CB 0.110 29.404 30.300 -1.675 0.000 0.945 82 R HN 0.381 nan 8.270 nan 0.000 0.479 83 H N -1.102 117.829 119.070 -0.232 0.000 3.052 83 H HA 0.163 4.718 4.556 -0.002 0.000 0.257 83 H C -0.389 174.988 175.328 0.081 0.000 1.193 83 H CA -0.320 55.701 56.048 -0.045 0.000 1.072 83 H CB 0.806 30.585 29.762 0.028 0.000 1.685 83 H HN -0.162 nan 8.280 nan 0.000 0.630 84 Q N -0.904 118.957 119.800 0.101 0.000 2.437 84 Q HA -0.228 4.111 4.340 -0.002 0.000 0.274 84 Q C -0.975 175.174 176.000 0.249 0.000 1.165 84 Q CA 0.838 56.709 55.803 0.113 0.000 0.925 84 Q CB -1.514 27.270 28.738 0.076 0.000 1.327 84 Q HN 0.625 nan 8.270 nan 0.000 0.505 85 W N 1.578 122.920 121.300 0.071 0.000 2.294 85 W HA 0.429 5.088 4.660 -0.001 0.000 0.314 85 W C -0.985 175.574 176.519 0.067 0.000 1.044 85 W CA -1.450 55.960 57.345 0.109 0.000 1.284 85 W CB 0.880 30.447 29.460 0.179 0.000 1.231 85 W HN -0.034 nan 8.180 nan 0.000 0.419 86 D N 7.716 128.145 120.400 0.050 0.000 2.316 86 D HA 0.252 4.891 4.640 -0.002 0.000 0.245 86 D C 0.210 176.230 176.300 -0.467 0.000 1.171 86 D CA 0.204 54.090 54.000 -0.189 0.000 0.856 86 D CB 1.077 41.837 40.800 -0.068 0.000 1.090 86 D HN 0.543 nan 8.370 nan 0.000 0.476 87 I N -1.651 118.476 120.570 -0.738 0.000 3.108 87 I HA 0.444 4.613 4.170 -0.002 0.000 0.312 87 I C -0.780 174.638 176.117 -1.164 0.000 1.095 87 I CA -1.039 59.543 61.300 -1.196 0.000 1.000 87 I CB 2.146 39.579 38.000 -0.946 0.000 1.229 87 I HN -0.113 nan 8.210 nan 0.000 0.454 88 Q N 1.459 120.208 119.800 -1.752 0.000 2.235 88 Q HA 0.284 4.623 4.340 -0.002 0.000 0.256 88 Q C 0.902 176.553 176.000 -0.581 0.000 0.951 88 Q CA -0.057 55.126 55.803 -1.033 0.000 0.890 88 Q CB 1.962 30.079 28.738 -1.035 0.000 1.279 88 Q HN 0.927 nan 8.270 nan 0.000 0.444 89 T N -2.043 112.334 114.554 -0.295 0.000 2.849 89 T HA -0.182 4.167 4.350 -0.002 0.000 0.270 89 T C 0.771 175.459 174.700 -0.019 0.000 1.066 89 T CA 1.679 63.706 62.100 -0.122 0.000 1.130 89 T CB -0.087 68.742 68.868 -0.065 0.000 0.864 89 T HN 0.602 nan 8.240 nan 0.000 0.481 90 D N -0.906 119.493 120.400 -0.002 0.000 2.336 90 D HA -0.032 4.607 4.640 -0.002 0.000 0.229 90 D C 0.959 177.421 176.300 0.271 0.000 1.061 90 D CA -0.226 53.847 54.000 0.121 0.000 0.875 90 D CB -0.657 40.213 40.800 0.117 0.000 0.904 90 D HN 0.476 nan 8.370 nan 0.000 0.525 91 W N 1.017 122.308 121.300 -0.015 0.000 2.863 91 W HA 0.321 4.980 4.660 -0.001 0.000 0.258 91 W C 0.557 177.063 176.519 -0.022 0.000 1.298 91 W CA -0.913 56.416 57.345 -0.027 0.000 1.451 91 W CB -0.364 29.064 29.460 -0.054 0.000 1.107 91 W HN -0.081 nan 8.180 nan 0.000 0.641 92 I N 2.594 123.297 120.570 0.221 0.000 2.517 92 I HA -0.001 4.168 4.170 -0.002 0.000 0.285 92 I C -0.058 176.148 176.117 0.148 0.000 1.106 92 I CA 0.161 61.562 61.300 0.169 0.000 1.402 92 I CB 0.081 38.189 38.000 0.179 0.000 1.399 92 I HN -0.404 nan 8.210 nan 0.000 0.535 93 I N 6.131 126.766 120.570 0.108 0.000 2.509 93 I HA 0.331 4.500 4.170 -0.002 0.000 0.293 93 I C -0.250 175.954 176.117 0.144 0.000 1.020 93 I CA -0.752 60.617 61.300 0.115 0.000 1.088 93 I CB 1.639 39.673 38.000 0.057 0.000 1.267 93 I HN 0.573 nan 8.210 nan 0.000 0.430 94 N N 3.200 122.000 118.700 0.165 0.000 2.443 94 N HA 0.730 5.470 4.740 -0.002 0.000 0.295 94 N C -0.470 175.112 175.510 0.121 0.000 1.076 94 N CA -0.475 52.660 53.050 0.142 0.000 0.919 94 N CB 1.982 40.557 38.487 0.145 0.000 1.176 94 N HN 0.696 nan 8.380 nan 0.000 0.487 95 T N -2.900 111.709 114.554 0.091 0.000 2.883 95 T HA 0.567 4.916 4.350 -0.002 0.000 0.301 95 T C 0.505 175.207 174.700 0.004 0.000 1.158 95 T CA -0.939 61.206 62.100 0.075 0.000 1.007 95 T CB 1.466 70.436 68.868 0.171 0.000 1.186 95 T HN 0.372 nan 8.240 nan 0.000 0.499 96 A N 0.362 123.170 122.820 -0.020 0.000 2.216 96 A HA 0.601 4.920 4.320 -0.002 0.000 0.214 96 A C 1.232 178.801 177.584 -0.024 0.000 1.160 96 A CA 0.861 52.870 52.037 -0.046 0.000 0.725 96 A CB -0.995 17.976 19.000 -0.048 0.000 0.784 96 A HN 1.780 nan 8.150 nan 0.000 0.472 97 G N -3.370 105.437 108.800 0.011 0.000 2.338 97 G HA2 0.353 4.312 3.960 -0.002 0.000 0.295 97 G HA3 0.353 4.312 3.960 -0.002 0.000 0.295 97 G C 0.200 175.135 174.900 0.058 0.000 1.461 97 G CA -0.017 45.096 45.100 0.021 0.000 0.817 97 G HN 0.160 nan 8.290 nan 0.000 0.556 98 V N 0.263 120.202 119.914 0.043 0.000 2.323 98 V HA -0.102 4.017 4.120 -0.002 0.000 0.244 98 V C 2.952 179.024 176.094 -0.038 0.000 1.041 98 V CA 2.031 64.346 62.300 0.025 0.000 1.025 98 V CB -0.463 31.353 31.823 -0.012 0.000 0.656 98 V HN 0.574 nan 8.190 nan 0.000 0.451 99 V N 0.381 120.318 119.914 0.039 0.000 2.287 99 V HA -0.184 3.935 4.120 -0.002 0.000 0.248 99 V C 0.089 176.261 176.094 0.129 0.000 1.053 99 V CA 2.602 64.976 62.300 0.124 0.000 1.027 99 V CB -1.839 30.083 31.823 0.165 0.000 0.646 99 V HN 0.506 nan 8.190 nan 0.000 0.447 100 P HA -0.127 nan 4.420 nan 0.000 0.217 100 P C 1.677 179.037 177.300 0.099 0.000 1.150 100 P CA 1.880 64.977 63.100 -0.006 0.000 0.832 100 P CB -0.135 31.541 31.700 -0.041 0.000 0.787 101 A N -0.675 122.231 122.820 0.144 0.000 1.902 101 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 101 A C 2.279 180.000 177.584 0.228 0.000 1.181 101 A CA 1.695 53.942 52.037 0.349 0.000 0.623 101 A CB -1.667 17.679 19.000 0.576 0.000 0.818 101 A HN 0.028 nan 8.150 nan 0.000 0.443 102 V N -1.407 118.418 119.914 -0.147 0.000 2.427 102 V HA -0.206 3.913 4.120 -0.002 0.000 0.248 102 V C 2.267 178.299 176.094 -0.104 0.000 1.051 102 V CA 1.827 63.931 62.300 -0.328 0.000 1.048 102 V CB -0.960 30.613 31.823 -0.418 0.000 0.666 102 V HN 0.529 nan 8.190 nan 0.000 0.456 103 F N 0.976 120.850 119.950 -0.126 0.000 2.134 103 F HA -0.145 4.381 4.527 -0.002 0.000 0.299 103 F C 2.345 178.082 175.800 -0.105 0.000 1.097 103 F CA 1.968 59.920 58.000 -0.080 0.000 1.264 103 F CB -0.691 38.280 39.000 -0.049 0.000 1.001 103 F HN 0.222 nan 8.300 nan 0.000 0.479 104 N N 0.289 119.030 118.700 0.069 0.000 2.166 104 N HA -0.159 4.580 4.740 -0.002 0.000 0.186 104 N C 1.804 177.226 175.510 -0.147 0.000 1.019 104 N CA 1.376 54.356 53.050 -0.116 0.000 0.856 104 N CB -0.295 38.002 38.487 -0.316 0.000 0.993 104 N HN 0.185 nan 8.380 nan 0.000 0.426 105 A N -0.089 122.664 122.820 -0.111 0.000 1.877 105 A HA -0.067 4.252 4.320 -0.002 0.000 0.216 105 A C 2.408 179.852 177.584 -0.232 0.000 1.186 105 A CA 1.608 53.504 52.037 -0.235 0.000 0.620 105 A CB -0.952 17.477 19.000 -0.952 0.000 0.822 105 A HN 0.164 nan 8.150 nan 0.000 0.443 106 V N -0.036 119.732 119.914 -0.243 0.000 2.287 106 V HA -0.295 3.824 4.120 -0.002 0.000 0.248 106 V C 2.655 178.797 176.094 0.079 0.000 1.053 106 V CA 2.473 64.824 62.300 0.086 0.000 1.027 106 V CB -0.830 31.001 31.823 0.014 0.000 0.646 106 V HN 0.654 nan 8.190 nan 0.000 0.447 107 R N -0.005 120.491 120.500 -0.006 0.000 2.070 107 R HA -0.230 4.109 4.340 -0.002 0.000 0.233 107 R C 2.379 178.633 176.300 -0.077 0.000 1.137 107 R CA 2.136 58.219 56.100 -0.028 0.000 0.945 107 R CB -0.231 30.043 30.300 -0.042 0.000 0.845 107 R HN 0.545 nan 8.270 nan 0.000 0.430 108 E N -0.560 119.542 120.200 -0.164 0.000 2.112 108 E HA -0.090 4.259 4.350 -0.002 0.000 0.190 108 E C 0.825 177.123 176.600 -0.503 0.000 0.979 108 E CA 1.243 57.404 56.400 -0.397 0.000 0.814 108 E CB 0.036 29.348 29.700 -0.648 0.000 0.762 108 E HN 0.397 nan 8.360 nan 0.000 0.460 109 F N 0.170 120.175 119.950 0.092 0.000 2.641 109 F HA 0.293 4.819 4.527 -0.002 0.000 0.302 109 F C 0.528 176.439 175.800 0.185 0.000 1.098 109 F CA 0.250 58.353 58.000 0.172 0.000 1.318 109 F CB 0.479 39.656 39.000 0.295 0.000 1.035 109 F HN -0.074 nan 8.300 nan 0.000 0.551 110 T N -1.710 112.987 114.554 0.238 0.000 2.778 110 T HA 0.656 5.005 4.350 -0.002 0.000 0.293 110 T C -0.994 173.757 174.700 0.084 0.000 1.144 110 T CA -0.947 61.256 62.100 0.172 0.000 1.010 110 T CB 2.930 71.919 68.868 0.203 0.000 1.325 110 T HN 0.125 nan 8.240 nan 0.000 0.515 111 K N -0.710 119.726 120.400 0.060 0.000 2.480 111 K HA 0.688 5.008 4.320 -0.002 0.000 0.258 111 K C -3.353 173.266 176.600 0.030 0.000 0.990 111 K CA -2.418 53.889 56.287 0.033 0.000 0.857 111 K CB 1.271 33.785 32.500 0.022 0.000 1.384 111 K HN 0.265 nan 8.250 nan 0.000 0.446 112 P HA -0.057 nan 4.420 nan 0.000 0.261 112 P C 0.553 177.864 177.300 0.018 0.000 1.173 112 P CA 1.846 64.958 63.100 0.020 0.000 0.760 112 P CB 0.431 32.141 31.700 0.017 0.000 0.783 113 G N 2.288 111.099 108.800 0.018 0.000 2.308 113 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.221 113 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.221 113 G C 0.081 174.989 174.900 0.012 0.000 1.032 113 G CA -0.246 44.862 45.100 0.014 0.000 0.623 113 G HN 0.501 nan 8.290 nan 0.000 0.506 114 D N 1.345 121.755 120.400 0.016 0.000 2.362 114 D HA 0.489 5.128 4.640 -0.002 0.000 0.238 114 D C 0.973 177.273 176.300 -0.000 0.000 1.212 114 D CA 1.107 55.113 54.000 0.010 0.000 0.902 114 D CB 0.637 41.452 40.800 0.024 0.000 1.180 114 D HN 0.589 nan 8.370 nan 0.000 0.445 115 G N -1.016 107.772 108.800 -0.020 0.000 2.410 115 G HA2 0.548 4.507 3.960 -0.002 0.000 0.330 115 G HA3 0.548 4.507 3.960 -0.002 0.000 0.330 115 G C -1.047 173.808 174.900 -0.077 0.000 1.142 115 G CA -0.467 44.610 45.100 -0.038 0.000 0.902 115 G HN 0.292 nan 8.290 nan 0.000 0.491 116 V N 2.194 122.052 119.914 -0.092 0.000 2.569 116 V HA 0.311 4.430 4.120 -0.002 0.000 0.301 116 V C -0.226 175.776 176.094 -0.153 0.000 1.044 116 V CA -0.535 61.664 62.300 -0.168 0.000 0.874 116 V CB 1.576 33.330 31.823 -0.116 0.000 1.002 116 V HN 0.660 nan 8.190 nan 0.000 0.424 117 I N 6.366 126.825 120.570 -0.186 0.000 2.371 117 I HA 0.490 4.659 4.170 -0.002 0.000 0.290 117 I C -0.129 175.923 176.117 -0.108 0.000 1.028 117 I CA -0.170 61.052 61.300 -0.129 0.000 1.345 117 I CB 0.914 38.841 38.000 -0.121 0.000 1.407 117 I HN 0.587 nan 8.210 nan 0.000 0.501 118 I N 4.446 124.971 120.570 -0.076 0.000 2.608 118 I HA 0.548 4.718 4.170 -0.002 0.000 0.295 118 I C -0.705 175.425 176.117 0.021 0.000 1.049 118 I CA -0.859 60.429 61.300 -0.020 0.000 1.063 118 I CB 2.203 40.144 38.000 -0.098 0.000 1.248 118 I HN 0.346 nan 8.210 nan 0.000 0.424 119 I N 4.832 125.476 120.570 0.123 0.000 2.301 119 I HA 0.251 4.420 4.170 -0.002 0.000 0.292 119 I C 0.378 176.583 176.117 0.147 0.000 1.046 119 I CA -0.143 61.225 61.300 0.113 0.000 1.282 119 I CB 1.319 39.397 38.000 0.130 0.000 1.409 119 I HN 0.762 nan 8.210 nan 0.000 0.484 120 T N 4.803 119.404 114.554 0.077 0.000 2.929 120 T HA 0.536 4.886 4.350 -0.002 0.000 0.284 120 T C -2.535 172.209 174.700 0.072 0.000 1.014 120 T CA -2.236 59.936 62.100 0.120 0.000 1.051 120 T CB 1.794 70.771 68.868 0.182 0.000 1.028 120 T HN 0.269 nan 8.240 nan 0.000 0.485 121 P HA 0.433 nan 4.420 nan 0.000 0.272 121 P C -0.780 176.588 177.300 0.113 0.000 1.223 121 P CA -0.364 62.827 63.100 0.152 0.000 0.784 121 P CB 1.272 33.024 31.700 0.088 0.000 0.923 122 V N 2.681 122.728 119.914 0.221 0.000 3.278 122 V HA 0.200 4.320 4.120 -0.002 0.000 0.288 122 V C -1.410 174.768 176.094 0.140 0.000 1.514 122 V CA -1.051 61.228 62.300 -0.035 0.000 1.051 122 V CB 1.584 33.282 31.823 -0.208 0.000 1.163 122 V HN 0.483 nan 8.190 nan 0.000 0.458 123 Y N 4.761 124.864 120.300 -0.328 0.000 2.861 123 Y HA -0.094 4.455 4.550 -0.002 0.000 0.375 123 Y C 0.966 176.799 175.900 -0.112 0.000 1.293 123 Y CA 1.022 58.965 58.100 -0.261 0.000 1.651 123 Y CB -0.194 37.874 38.460 -0.654 0.000 1.156 123 Y HN 0.769 nan 8.280 nan 0.000 0.533 124 Y N 5.060 125.286 120.300 -0.124 0.000 2.228 124 Y HA -0.125 4.424 4.550 -0.001 0.000 0.285 124 Y C -1.061 174.833 175.900 -0.010 0.000 1.178 124 Y CA 0.920 59.002 58.100 -0.030 0.000 1.202 124 Y CB -2.119 36.178 38.460 -0.271 0.000 0.974 124 Y HN 0.422 nan 8.280 nan 0.000 0.527 125 P HA -0.128 nan 4.420 nan 0.000 0.222 125 P C 1.290 178.702 177.300 0.186 0.000 1.147 125 P CA 1.414 64.445 63.100 -0.115 0.000 0.790 125 P CB -0.346 31.184 31.700 -0.284 0.000 0.780 126 F N -1.631 118.269 119.950 -0.082 0.000 2.065 126 F HA -0.276 4.251 4.527 -0.002 0.000 0.298 126 F C 2.009 177.761 175.800 -0.080 0.000 1.112 126 F CA 0.775 58.727 58.000 -0.080 0.000 1.212 126 F CB -0.782 38.128 39.000 -0.150 0.000 0.975 126 F HN -0.107 nan 8.300 nan 0.000 0.476 127 F N 0.149 120.199 119.950 0.166 0.000 2.043 127 F HA -0.330 4.196 4.527 -0.002 0.000 0.297 127 F C 2.467 178.274 175.800 0.012 0.000 1.121 127 F CA 1.668 59.718 58.000 0.083 0.000 1.199 127 F CB -1.150 37.902 39.000 0.087 0.000 0.968 127 F HN -0.098 nan 8.300 nan 0.000 0.478 128 M N 0.128 119.881 119.600 0.256 0.000 2.082 128 M HA -0.256 4.223 4.480 -0.002 0.000 0.258 128 M C 2.497 178.692 176.300 -0.175 0.000 1.069 128 M CA 1.915 57.292 55.300 0.128 0.000 1.102 128 M CB -0.942 31.813 32.600 0.258 0.000 1.336 128 M HN 0.220 nan 8.290 nan 0.000 0.404 129 A N 0.439 122.972 122.820 -0.479 0.000 1.997 129 A HA -0.178 4.141 4.320 -0.002 0.000 0.221 129 A C 2.058 179.284 177.584 -0.596 0.000 1.172 129 A CA 1.802 53.102 52.037 -1.229 0.000 0.645 129 A CB -0.926 17.598 19.000 -0.792 0.000 0.813 129 A HN 0.527 nan 8.150 nan 0.000 0.454 130 I N -0.533 119.889 120.570 -0.248 0.000 2.368 130 I HA -0.166 4.003 4.170 -0.002 0.000 0.238 130 I C 2.516 178.605 176.117 -0.046 0.000 1.076 130 I CA 1.496 62.735 61.300 -0.102 0.000 1.397 130 I CB -0.339 37.636 38.000 -0.042 0.000 1.141 130 I HN 0.436 nan 8.210 nan 0.000 0.430 131 K N 0.761 121.164 120.400 0.004 0.000 2.155 131 K HA -0.066 4.254 4.320 -0.002 0.000 0.203 131 K C 1.415 178.035 176.600 0.033 0.000 1.052 131 K CA 1.543 57.851 56.287 0.036 0.000 0.948 131 K CB -0.380 32.165 32.500 0.075 0.000 0.728 131 K HN 0.127 nan 8.250 nan 0.000 0.448 132 N N 1.249 119.967 118.700 0.031 0.000 2.609 132 N HA -0.080 4.659 4.740 -0.002 0.000 0.190 132 N C 0.269 175.817 175.510 0.064 0.000 1.157 132 N CA 0.828 53.922 53.050 0.073 0.000 0.918 132 N CB 0.249 38.829 38.487 0.155 0.000 0.978 132 N HN 0.476 nan 8.380 nan 0.000 0.448 133 Q N -0.338 119.474 119.800 0.019 0.000 2.135 133 Q HA 0.164 4.503 4.340 -0.002 0.000 0.231 133 Q C -0.696 175.316 176.000 0.021 0.000 0.817 133 Q CA -0.143 55.675 55.803 0.025 0.000 1.073 133 Q CB 0.908 29.647 28.738 0.002 0.000 1.176 133 Q HN -0.053 nan 8.270 nan 0.000 0.478 134 E N -0.075 120.140 120.200 0.024 0.000 3.070 134 E HA -0.169 4.180 4.350 -0.002 0.000 0.285 134 E C -0.743 175.869 176.600 0.021 0.000 0.972 134 E CA 0.644 57.059 56.400 0.024 0.000 0.915 134 E CB -0.756 28.958 29.700 0.023 0.000 1.466 134 E HN 0.186 nan 8.360 nan 0.000 0.432 135 R N 0.037 120.547 120.500 0.018 0.000 2.643 135 R HA 0.575 4.915 4.340 -0.002 0.000 0.272 135 R C -0.338 175.972 176.300 0.018 0.000 0.995 135 R CA -0.742 55.369 56.100 0.018 0.000 1.032 135 R CB 0.696 31.009 30.300 0.022 0.000 1.126 135 R HN -0.203 nan 8.270 nan 0.000 0.505 136 K N 1.331 121.739 120.400 0.013 0.000 2.234 136 K HA 0.372 4.691 4.320 -0.002 0.000 0.277 136 K C -0.368 176.235 176.600 0.004 0.000 1.038 136 K CA 0.017 56.313 56.287 0.014 0.000 0.888 136 K CB 0.621 33.126 32.500 0.009 0.000 1.091 136 K HN 0.447 nan 8.250 nan 0.000 0.467 137 I N 4.720 125.302 120.570 0.021 0.000 2.452 137 I HA 0.102 4.271 4.170 -0.002 0.000 0.287 137 I C -0.111 176.009 176.117 0.006 0.000 1.079 137 I CA -0.212 61.093 61.300 0.009 0.000 1.387 137 I CB 0.353 38.392 38.000 0.065 0.000 1.404 137 I HN 0.288 nan 8.210 nan 0.000 0.522 138 I N 6.892 127.446 120.570 -0.026 0.000 2.371 138 I HA 0.275 4.444 4.170 -0.002 0.000 0.282 138 I C 0.265 176.368 176.117 -0.025 0.000 1.031 138 I CA -0.473 60.815 61.300 -0.020 0.000 1.180 138 I CB 0.577 38.554 38.000 -0.038 0.000 1.336 138 I HN 0.589 nan 8.210 nan 0.000 0.467 139 E N 4.141 124.344 120.200 0.006 0.000 2.289 139 E HA 0.168 4.517 4.350 -0.002 0.000 0.278 139 E C -0.584 176.023 176.600 0.012 0.000 1.032 139 E CA -0.140 56.269 56.400 0.014 0.000 0.854 139 E CB 1.664 31.407 29.700 0.072 0.000 1.046 139 E HN 0.511 nan 8.360 nan 0.000 0.409 140 C N 4.699 123.999 119.300 0.002 0.000 2.357 140 C HA 0.195 4.654 4.460 -0.002 0.000 0.300 140 C C -0.006 174.984 174.990 -0.001 0.000 1.074 140 C CA -0.655 58.358 59.018 -0.009 0.000 1.566 140 C CB -1.062 26.659 27.740 -0.031 0.000 1.791 140 C HN 0.755 nan 8.230 nan 0.000 0.415 141 E N 3.159 123.372 120.200 0.021 0.000 2.465 141 E HA 0.186 4.535 4.350 -0.002 0.000 0.260 141 E C -0.327 176.280 176.600 0.012 0.000 0.980 141 E CA 0.355 56.778 56.400 0.039 0.000 0.927 141 E CB 0.466 30.203 29.700 0.063 0.000 0.934 141 E HN 0.713 nan 8.360 nan 0.000 0.459 142 L N 4.483 125.719 121.223 0.022 0.000 2.461 142 L HA 0.126 4.465 4.340 -0.002 0.000 0.272 142 L C 0.104 177.006 176.870 0.053 0.000 1.197 142 L CA -0.244 54.611 54.840 0.024 0.000 0.836 142 L CB 0.283 42.380 42.059 0.063 0.000 1.105 142 L HN 0.506 nan 8.230 nan 0.000 0.477 143 L N 3.021 124.242 121.223 -0.003 0.000 2.312 143 L HA 0.374 4.713 4.340 -0.002 0.000 0.281 143 L C 0.154 176.932 176.870 -0.154 0.000 1.070 143 L CA -0.193 54.623 54.840 -0.040 0.000 0.805 143 L CB 1.067 43.107 42.059 -0.031 0.000 1.174 143 L HN 0.552 nan 8.230 nan 0.000 0.434 144 E N 5.010 125.072 120.200 -0.231 0.000 2.220 144 E HA 0.190 4.539 4.350 -0.002 0.000 0.256 144 E C -1.470 175.006 176.600 -0.207 0.000 0.881 144 E CA -0.609 55.504 56.400 -0.478 0.000 0.766 144 E CB 1.682 30.945 29.700 -0.729 0.000 1.187 144 E HN 0.491 nan 8.360 nan 0.000 0.419 145 K N 4.955 125.275 120.400 -0.133 0.000 2.394 145 K HA 0.197 4.516 4.320 -0.002 0.000 0.260 145 K C -0.699 175.908 176.600 0.011 0.000 0.967 145 K CA -0.241 56.032 56.287 -0.023 0.000 0.855 145 K CB 0.554 33.071 32.500 0.029 0.000 1.101 145 K HN 0.395 nan 8.250 nan 0.000 0.433 146 D N 3.637 124.042 120.400 0.007 0.000 2.882 146 D HA -0.209 4.430 4.640 -0.002 0.000 0.229 146 D C 0.639 176.972 176.300 0.054 0.000 1.167 146 D CA 1.791 55.806 54.000 0.025 0.000 0.759 146 D CB -1.085 39.730 40.800 0.024 0.000 1.088 146 D HN 1.131 nan 8.370 nan 0.000 0.425 147 G N -0.773 108.047 108.800 0.032 0.000 2.141 147 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.242 147 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.242 147 G C -0.166 174.805 174.900 0.118 0.000 0.982 147 G CA 0.276 45.433 45.100 0.096 0.000 0.662 147 G HN 0.476 nan 8.290 nan 0.000 0.527 148 Y N 0.706 120.934 120.300 -0.120 0.000 2.331 148 Y HA 0.671 5.220 4.550 -0.002 0.000 0.338 148 Y C -0.274 175.516 175.900 -0.183 0.000 0.992 148 Y CA -2.030 56.034 58.100 -0.060 0.000 1.121 148 Y CB 0.787 39.235 38.460 -0.020 0.000 1.184 148 Y HN 0.141 nan 8.280 nan 0.000 0.469 149 Y N 3.612 123.591 120.300 -0.534 0.000 2.326 149 Y HA 0.465 5.015 4.550 -0.001 0.000 0.337 149 Y C 0.569 176.244 175.900 -0.376 0.000 1.023 149 Y CA -0.376 57.490 58.100 -0.389 0.000 1.143 149 Y CB 1.354 39.567 38.460 -0.412 0.000 1.183 149 Y HN 0.620 nan 8.280 nan 0.000 0.485 150 T N 0.488 115.018 114.554 -0.039 0.000 2.916 150 T HA 0.684 5.033 4.350 -0.002 0.000 0.292 150 T C -0.554 174.108 174.700 -0.062 0.000 1.064 150 T CA -0.945 61.175 62.100 0.032 0.000 1.011 150 T CB 1.515 70.428 68.868 0.075 0.000 1.152 150 T HN 0.399 nan 8.240 nan 0.000 0.510 151 I N 1.736 122.143 120.570 -0.271 0.000 2.474 151 I HA 0.203 4.373 4.170 -0.002 0.000 0.287 151 I C 0.235 175.941 176.117 -0.686 0.000 1.048 151 I CA -0.339 60.603 61.300 -0.596 0.000 1.383 151 I CB 0.808 38.214 38.000 -0.989 0.000 1.412 151 I HN 0.695 nan 8.210 nan 0.000 0.531 152 D N 6.500 126.658 120.400 -0.404 0.000 2.483 152 D HA 0.082 4.721 4.640 -0.002 0.000 0.220 152 D C 0.776 176.948 176.300 -0.214 0.000 1.173 152 D CA 0.039 53.908 54.000 -0.217 0.000 0.964 152 D CB 0.247 40.989 40.800 -0.097 0.000 1.046 152 D HN 0.313 nan 8.370 nan 0.000 0.517 153 F N 1.329 121.263 119.950 -0.025 0.000 2.234 153 F HA -0.136 4.390 4.527 -0.002 0.000 0.299 153 F C 2.570 178.352 175.800 -0.031 0.000 1.087 153 F CA 0.628 58.605 58.000 -0.038 0.000 1.340 153 F CB -0.116 38.862 39.000 -0.036 0.000 1.031 153 F HN 0.373 nan 8.300 nan 0.000 0.500 154 Q N 1.206 121.100 119.800 0.157 0.000 2.020 154 Q HA -0.256 4.083 4.340 -0.002 0.000 0.202 154 Q C 2.352 178.377 176.000 0.042 0.000 0.982 154 Q CA 1.827 57.680 55.803 0.083 0.000 0.838 154 Q CB -0.160 28.617 28.738 0.065 0.000 0.899 154 Q HN 0.373 nan 8.270 nan 0.000 0.423 155 K N -0.110 120.303 120.400 0.022 0.000 2.097 155 K HA -0.182 4.137 4.320 -0.002 0.000 0.206 155 K C 2.139 178.735 176.600 -0.008 0.000 1.049 155 K CA 1.089 57.377 56.287 0.003 0.000 0.933 155 K CB -0.186 32.310 32.500 -0.007 0.000 0.717 155 K HN 0.230 nan 8.250 nan 0.000 0.442 156 L N 2.079 123.293 121.223 -0.016 0.000 2.012 156 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 156 L C 2.248 179.110 176.870 -0.014 0.000 1.073 156 L CA 2.109 56.932 54.840 -0.028 0.000 0.748 156 L CB -0.707 41.327 42.059 -0.043 0.000 0.891 156 L HN 0.339 nan 8.230 nan 0.000 0.431 157 E N -0.425 119.783 120.200 0.014 0.000 2.058 157 E HA -0.318 4.031 4.350 -0.002 0.000 0.194 157 E C 2.317 178.911 176.600 -0.009 0.000 0.997 157 E CA 1.755 58.158 56.400 0.004 0.000 0.801 157 E CB -0.282 29.430 29.700 0.020 0.000 0.746 157 E HN 0.519 nan 8.360 nan 0.000 0.450 158 K N 0.510 120.908 120.400 -0.003 0.000 2.020 158 K HA -0.210 4.109 4.320 -0.002 0.000 0.212 158 K C 2.280 178.870 176.600 -0.017 0.000 1.050 158 K CA 1.883 58.166 56.287 -0.008 0.000 0.929 158 K CB -0.334 32.165 32.500 -0.002 0.000 0.714 158 K HN 0.232 nan 8.250 nan 0.000 0.443 159 L N 1.474 122.684 121.223 -0.022 0.000 2.081 159 L HA -0.197 4.143 4.340 -0.002 0.000 0.212 159 L C 2.633 179.477 176.870 -0.045 0.000 1.080 159 L CA 1.662 56.483 54.840 -0.032 0.000 0.754 159 L CB -0.699 41.337 42.059 -0.038 0.000 0.893 159 L HN 0.406 nan 8.230 nan 0.000 0.433 160 S N -0.883 114.789 115.700 -0.048 0.000 2.474 160 S HA -0.138 4.331 4.470 -0.002 0.000 0.235 160 S C 1.820 176.389 174.600 -0.050 0.000 0.997 160 S CA 0.743 58.907 58.200 -0.061 0.000 0.949 160 S CB -0.120 63.043 63.200 -0.062 0.000 0.766 160 S HN 0.246 nan 8.310 nan 0.000 0.517 161 K N 1.547 121.925 120.400 -0.037 0.000 2.361 161 K HA 0.214 4.533 4.320 -0.002 0.000 0.196 161 K C 0.348 176.931 176.600 -0.028 0.000 1.039 161 K CA 0.286 56.555 56.287 -0.030 0.000 1.001 161 K CB -0.252 32.235 32.500 -0.022 0.000 0.795 161 K HN 0.373 nan 8.250 nan 0.000 0.495 162 D N 1.536 121.918 120.400 -0.030 0.000 2.359 162 D HA -0.043 4.596 4.640 -0.002 0.000 0.250 162 D C 0.549 176.830 176.300 -0.032 0.000 1.264 162 D CA 0.058 54.042 54.000 -0.027 0.000 0.911 162 D CB 0.665 41.450 40.800 -0.025 0.000 1.056 162 D HN 0.005 nan 8.370 nan 0.000 0.499 163 K N 3.128 123.512 120.400 -0.027 0.000 2.442 163 K HA -0.213 4.106 4.320 -0.002 0.000 0.199 163 K C 1.021 177.606 176.600 -0.026 0.000 1.044 163 K CA 0.571 56.841 56.287 -0.028 0.000 0.941 163 K CB -0.333 32.155 32.500 -0.020 0.000 0.759 163 K HN 0.233 nan 8.250 nan 0.000 0.472 164 N N 1.314 119.999 118.700 -0.024 0.000 2.515 164 N HA -0.055 4.684 4.740 -0.002 0.000 0.185 164 N C -0.526 174.965 175.510 -0.031 0.000 1.109 164 N CA 0.054 53.093 53.050 -0.020 0.000 0.903 164 N CB 0.078 38.557 38.487 -0.013 0.000 0.969 164 N HN 0.132 nan 8.380 nan 0.000 0.450 165 N N 0.719 119.390 118.700 -0.048 0.000 2.414 165 N HA 0.084 4.823 4.740 -0.002 0.000 0.256 165 N C 0.359 175.810 175.510 -0.098 0.000 1.029 165 N CA -0.141 52.863 53.050 -0.076 0.000 0.948 165 N CB 1.468 39.904 38.487 -0.085 0.000 1.102 165 N HN 0.062 nan 8.380 nan 0.000 0.496 166 K N 0.468 120.800 120.400 -0.115 0.000 2.323 166 K HA 0.290 4.609 4.320 -0.002 0.000 0.197 166 K C 0.380 176.826 176.600 -0.256 0.000 1.043 166 K CA 0.248 56.461 56.287 -0.122 0.000 0.997 166 K CB 0.492 32.972 32.500 -0.032 0.000 0.807 166 K HN 0.576 nan 8.250 nan 0.000 0.497 167 A N 0.621 123.186 122.820 -0.424 0.000 2.601 167 A HA 0.544 4.863 4.320 -0.002 0.000 0.291 167 A C -1.986 175.213 177.584 -0.642 0.000 1.075 167 A CA -0.824 50.788 52.037 -0.708 0.000 0.671 167 A CB 0.935 19.063 19.000 -1.453 0.000 1.277 167 A HN 0.063 nan 8.150 nan 0.000 0.417 168 L N 1.177 122.039 121.223 -0.603 0.000 2.294 168 L HA 0.700 5.039 4.340 -0.002 0.000 0.283 168 L C -1.112 175.581 176.870 -0.294 0.000 1.015 168 L CA -0.614 54.009 54.840 -0.361 0.000 0.831 168 L CB 1.079 42.986 42.059 -0.255 0.000 1.217 168 L HN 0.675 nan 8.230 nan 0.000 0.420 169 L N 5.938 127.042 121.223 -0.199 0.000 2.312 169 L HA 0.429 4.769 4.340 -0.002 0.000 0.287 169 L C -1.068 175.875 176.870 0.122 0.000 1.091 169 L CA 0.395 55.202 54.840 -0.054 0.000 0.846 169 L CB -0.123 41.801 42.059 -0.224 0.000 1.219 169 L HN 0.560 nan 8.230 nan 0.000 0.439 170 F N 4.932 124.931 119.950 0.083 0.000 2.432 170 F HA 0.514 5.040 4.527 -0.002 0.000 0.329 170 F C -0.215 175.819 175.800 0.390 0.000 1.076 170 F CA -0.738 57.398 58.000 0.226 0.000 1.018 170 F CB 1.361 40.495 39.000 0.225 0.000 1.201 170 F HN 0.497 nan 8.300 nan 0.000 0.489 171 C N 3.988 123.193 119.300 -0.158 0.000 2.322 171 C HA 0.747 5.206 4.460 -0.002 0.000 0.324 171 C C -0.897 174.017 174.990 -0.126 0.000 1.249 171 C CA -0.260 58.735 59.018 -0.039 0.000 1.453 171 C CB -0.258 27.302 27.740 -0.301 0.000 2.145 171 C HN 0.732 nan 8.230 nan 0.000 0.466 172 S N 7.116 122.887 115.700 0.118 0.000 2.737 172 S HA 0.537 5.006 4.470 -0.002 0.000 0.269 172 S C -2.956 171.817 174.600 0.288 0.000 1.150 172 S CA -0.613 57.772 58.200 0.308 0.000 1.077 172 S CB 1.304 64.878 63.200 0.623 0.000 1.075 172 S HN 0.647 nan 8.310 nan 0.000 0.476 173 P HA 0.111 nan 4.420 nan 0.000 0.266 173 P C -0.876 176.284 177.300 -0.233 0.000 1.195 173 P CA 0.043 63.080 63.100 -0.106 0.000 0.768 173 P CB 0.127 31.739 31.700 -0.147 0.000 0.838 174 H N 2.452 121.238 119.070 -0.474 0.000 2.934 174 H HA 0.176 4.731 4.556 -0.001 0.000 0.273 174 H C 0.337 175.313 175.328 -0.586 0.000 1.121 174 H CA -0.158 55.623 56.048 -0.444 0.000 1.451 174 H CB -0.240 29.281 29.762 -0.402 0.000 1.469 174 H HN 0.240 nan 8.280 nan 0.000 0.476 175 N N 6.130 124.394 118.700 -0.727 0.000 2.479 175 N HA 0.139 4.878 4.740 -0.002 0.000 0.285 175 N C -2.064 172.975 175.510 -0.785 0.000 1.075 175 N CA -2.085 50.532 53.050 -0.722 0.000 0.967 175 N CB 1.454 39.544 38.487 -0.662 0.000 1.137 175 N HN 0.337 nan 8.380 nan 0.000 0.472 176 P HA -0.005 nan 4.420 nan 0.000 0.252 176 P C 1.042 177.677 177.300 -1.108 0.000 1.218 176 P CA 0.314 62.737 63.100 -1.129 0.000 0.807 176 P CB 0.135 30.773 31.700 -1.769 0.000 1.072 177 V N -2.843 116.325 119.914 -1.243 0.000 3.078 177 V HA 0.196 4.315 4.120 -0.002 0.000 0.265 177 V C 1.579 177.301 176.094 -0.621 0.000 1.122 177 V CA 1.184 62.786 62.300 -1.164 0.000 1.141 177 V CB -2.017 28.948 31.823 -1.428 0.000 0.735 177 V HN 0.268 nan 8.190 nan 0.000 0.498 178 G N 0.349 108.812 108.800 -0.560 0.000 2.176 178 G HA2 -0.248 3.712 3.960 -0.002 0.000 0.252 178 G HA3 -0.248 3.712 3.960 -0.002 0.000 0.252 178 G C 0.128 174.732 174.900 -0.492 0.000 1.024 178 G CA 0.290 45.122 45.100 -0.446 0.000 0.755 178 G HN 0.597 nan 8.290 nan 0.000 0.507 179 R N -0.458 119.645 120.500 -0.662 0.000 2.390 179 R HA 0.493 4.832 4.340 -0.002 0.000 0.291 179 R C 0.045 175.801 176.300 -0.906 0.000 1.070 179 R CA -0.561 55.023 56.100 -0.860 0.000 1.014 179 R CB 1.502 31.005 30.300 -1.329 0.000 1.007 179 R HN 0.147 nan 8.270 nan 0.000 0.466 180 V N 4.915 124.436 119.914 -0.655 0.000 2.313 180 V HA 0.202 4.321 4.120 -0.002 0.000 0.278 180 V C -0.291 175.621 176.094 -0.303 0.000 1.017 180 V CA -0.902 61.163 62.300 -0.391 0.000 0.823 180 V CB 0.620 32.343 31.823 -0.166 0.000 1.010 180 V HN 0.634 nan 8.190 nan 0.000 0.443 181 W N 4.851 126.142 121.300 -0.015 0.000 2.295 181 W HA 0.196 4.855 4.660 -0.002 0.000 0.335 181 W C 0.885 177.385 176.519 -0.032 0.000 1.351 181 W CA -0.383 56.951 57.345 -0.019 0.000 1.273 181 W CB 0.331 29.793 29.460 0.004 0.000 1.214 181 W HN 0.389 nan 8.180 nan 0.000 0.563 182 K N 2.958 123.527 120.400 0.281 0.000 2.168 182 K HA 0.094 4.414 4.320 -0.002 0.000 0.258 182 K C 1.091 177.745 176.600 0.091 0.000 1.010 182 K CA -0.589 55.796 56.287 0.164 0.000 0.929 182 K CB 0.889 33.495 32.500 0.178 0.000 0.998 182 K HN 0.425 nan 8.250 nan 0.000 0.479 183 K N 1.098 121.522 120.400 0.041 0.000 2.103 183 K HA -0.179 4.140 4.320 -0.002 0.000 0.207 183 K C 1.043 177.642 176.600 -0.003 0.000 1.048 183 K CA 1.606 57.890 56.287 -0.005 0.000 0.930 183 K CB 0.016 32.517 32.500 0.001 0.000 0.716 183 K HN 0.485 nan 8.250 nan 0.000 0.444 184 D N 0.715 121.132 120.400 0.027 0.000 2.178 184 D HA -0.136 4.503 4.640 -0.002 0.000 0.201 184 D C 1.592 177.900 176.300 0.013 0.000 0.980 184 D CA 1.156 55.162 54.000 0.010 0.000 0.842 184 D CB 0.007 40.822 40.800 0.027 0.000 0.948 184 D HN 0.329 nan 8.370 nan 0.000 0.472 185 E N -0.123 120.134 120.200 0.096 0.000 2.076 185 E HA 0.005 4.354 4.350 -0.002 0.000 0.190 185 E C 2.273 178.894 176.600 0.035 0.000 0.979 185 E CA 0.249 56.769 56.400 0.200 0.000 0.807 185 E CB 0.027 29.911 29.700 0.307 0.000 0.761 185 E HN 0.228 nan 8.360 nan 0.000 0.454 186 L N 1.055 122.197 121.223 -0.136 0.000 2.093 186 L HA -0.193 4.146 4.340 -0.002 0.000 0.208 186 L C 2.556 179.368 176.870 -0.098 0.000 1.085 186 L CA 0.802 55.405 54.840 -0.394 0.000 0.755 186 L CB -0.351 41.334 42.059 -0.624 0.000 0.904 186 L HN 0.126 nan 8.230 nan 0.000 0.435 187 Q N 0.360 120.129 119.800 -0.051 0.000 2.119 187 Q HA -0.179 4.160 4.340 -0.002 0.000 0.201 187 Q C 2.197 178.172 176.000 -0.042 0.000 0.972 187 Q CA 1.316 57.107 55.803 -0.021 0.000 0.847 187 Q CB -0.097 28.620 28.738 -0.035 0.000 0.903 187 Q HN 0.514 nan 8.270 nan 0.000 0.433 188 K N 0.374 120.718 120.400 -0.093 0.000 2.026 188 K HA -0.062 4.258 4.320 -0.002 0.000 0.208 188 K C 2.240 178.828 176.600 -0.020 0.000 1.048 188 K CA 0.904 57.084 56.287 -0.179 0.000 0.929 188 K CB -0.144 31.986 32.500 -0.617 0.000 0.713 188 K HN 0.176 nan 8.250 nan 0.000 0.439 189 I N 1.398 122.027 120.570 0.098 0.000 2.208 189 I HA -0.312 3.857 4.170 -0.002 0.000 0.245 189 I C 2.639 178.766 176.117 0.016 0.000 1.097 189 I CA 1.226 62.573 61.300 0.078 0.000 1.363 189 I CB -0.326 37.678 38.000 0.006 0.000 1.051 189 I HN 0.200 nan 8.210 nan 0.000 0.413 190 K N 1.098 121.530 120.400 0.054 0.000 2.032 190 K HA -0.254 4.065 4.320 -0.002 0.000 0.209 190 K C 1.648 178.223 176.600 -0.042 0.000 1.048 190 K CA 2.152 58.438 56.287 -0.002 0.000 0.927 190 K CB -0.157 32.375 32.500 0.054 0.000 0.712 190 K HN 0.249 nan 8.250 nan 0.000 0.441 191 D N 0.736 121.115 120.400 -0.035 0.000 2.182 191 D HA -0.151 4.488 4.640 -0.002 0.000 0.201 191 D C 1.963 178.234 176.300 -0.049 0.000 0.986 191 D CA 1.043 55.016 54.000 -0.046 0.000 0.847 191 D CB -0.114 40.655 40.800 -0.053 0.000 0.942 191 D HN 0.346 nan 8.370 nan 0.000 0.467 192 I N 0.200 120.744 120.570 -0.043 0.000 2.233 192 I HA -0.195 3.974 4.170 -0.002 0.000 0.243 192 I C 2.394 178.470 176.117 -0.069 0.000 1.093 192 I CA 0.493 61.767 61.300 -0.042 0.000 1.380 192 I CB -0.037 37.954 38.000 -0.015 0.000 1.067 192 I HN -0.127 nan 8.210 nan 0.000 0.413 193 V N 1.060 120.917 119.914 -0.095 0.000 2.343 193 V HA -0.253 3.866 4.120 -0.002 0.000 0.247 193 V C 2.307 178.327 176.094 -0.123 0.000 1.051 193 V CA 1.607 63.824 62.300 -0.138 0.000 1.036 193 V CB -0.426 31.273 31.823 -0.207 0.000 0.654 193 V HN 0.374 nan 8.190 nan 0.000 0.451 194 L N 0.216 121.377 121.223 -0.104 0.000 2.291 194 L HA -0.073 4.266 4.340 -0.002 0.000 0.214 194 L C 2.436 179.265 176.870 -0.069 0.000 1.120 194 L CA 1.081 55.868 54.840 -0.087 0.000 0.799 194 L CB -0.465 41.550 42.059 -0.072 0.000 0.925 194 L HN 0.279 nan 8.230 nan 0.000 0.446 195 K N 0.789 121.151 120.400 -0.063 0.000 2.444 195 K HA 0.022 4.341 4.320 -0.002 0.000 0.193 195 K C 0.621 177.190 176.600 -0.053 0.000 1.024 195 K CA 0.395 56.651 56.287 -0.051 0.000 1.077 195 K CB 0.199 32.673 32.500 -0.044 0.000 0.833 195 K HN 0.360 nan 8.250 nan 0.000 0.517 196 S N -0.881 114.779 115.700 -0.067 0.000 2.806 196 S HA 0.365 4.834 4.470 -0.002 0.000 0.315 196 S C 0.108 174.663 174.600 -0.075 0.000 1.127 196 S CA -0.815 57.345 58.200 -0.068 0.000 0.918 196 S CB 1.231 64.384 63.200 -0.079 0.000 1.240 196 S HN 0.039 nan 8.310 nan 0.000 0.552 197 D N 0.411 120.767 120.400 -0.072 0.000 2.342 197 D HA 0.292 4.931 4.640 -0.002 0.000 0.221 197 D C 0.099 176.340 176.300 -0.097 0.000 1.101 197 D CA 0.045 54.003 54.000 -0.070 0.000 0.837 197 D CB -0.085 40.687 40.800 -0.047 0.000 0.938 197 D HN 0.391 nan 8.370 nan 0.000 0.508 198 L N 0.801 121.946 121.223 -0.130 0.000 2.485 198 L HA 0.125 4.464 4.340 -0.002 0.000 0.275 198 L C 0.894 177.630 176.870 -0.223 0.000 1.207 198 L CA 0.320 55.046 54.840 -0.191 0.000 0.855 198 L CB 0.628 42.559 42.059 -0.212 0.000 1.114 198 L HN -0.201 nan 8.230 nan 0.000 0.485 199 M N 2.735 122.156 119.600 -0.297 0.000 2.471 199 M HA 0.393 4.873 4.480 -0.002 0.000 0.309 199 M C -0.864 175.171 176.300 -0.442 0.000 1.186 199 M CA -0.778 54.340 55.300 -0.302 0.000 1.008 199 M CB 1.968 34.431 32.600 -0.228 0.000 1.551 199 M HN 0.313 nan 8.290 nan 0.000 0.477 200 L N 2.013 123.038 121.223 -0.331 0.000 2.325 200 L HA 0.474 4.813 4.340 -0.002 0.000 0.281 200 L C -1.987 174.868 176.870 -0.025 0.000 1.004 200 L CA -0.035 54.607 54.840 -0.329 0.000 0.823 200 L CB 1.132 42.920 42.059 -0.451 0.000 1.236 200 L HN 0.509 nan 8.230 nan 0.000 0.415 201 W N 4.121 125.361 121.300 -0.101 0.000 2.363 201 W HA 0.460 5.119 4.660 -0.001 0.000 0.314 201 W C -0.000 176.627 176.519 0.181 0.000 0.994 201 W CA -1.097 56.276 57.345 0.045 0.000 1.449 201 W CB 1.300 30.875 29.460 0.191 0.000 1.248 201 W HN 0.493 nan 8.180 nan 0.000 0.409 202 S N 2.573 118.475 115.700 0.337 0.000 2.423 202 S HA 0.091 4.560 4.470 -0.002 0.000 0.317 202 S C -0.473 174.406 174.600 0.466 0.000 1.065 202 S CA -0.317 58.140 58.200 0.429 0.000 1.111 202 S CB 0.073 63.495 63.200 0.371 0.000 0.968 202 S HN 0.291 nan 8.310 nan 0.000 0.474 203 D N 4.053 124.759 120.400 0.510 0.000 2.352 203 D HA 0.116 4.755 4.640 -0.002 0.000 0.245 203 D C 0.077 176.508 176.300 0.217 0.000 1.224 203 D CA -0.029 54.220 54.000 0.415 0.000 0.879 203 D CB 0.584 41.591 40.800 0.345 0.000 1.057 203 D HN 0.628 nan 8.370 nan 0.000 0.491 204 E N 3.882 124.114 120.200 0.052 0.000 2.815 204 E HA 0.111 4.460 4.350 -0.002 0.000 0.211 204 E C 1.390 177.705 176.600 -0.476 0.000 1.004 204 E CA -0.253 56.050 56.400 -0.163 0.000 1.173 204 E CB 0.575 30.145 29.700 -0.216 0.000 1.163 204 E HN 0.547 nan 8.360 nan 0.000 0.449 205 I N 0.262 120.669 120.570 -0.271 0.000 2.657 205 I HA -0.257 3.912 4.170 -0.002 0.000 0.261 205 I C 0.967 176.877 176.117 -0.346 0.000 1.212 205 I CA 1.451 62.552 61.300 -0.331 0.000 1.453 205 I CB 0.128 37.936 38.000 -0.320 0.000 1.092 205 I HN 0.269 nan 8.210 nan 0.000 0.452 206 H N -0.522 118.450 119.070 -0.163 0.000 2.549 206 H HA 0.092 4.647 4.556 -0.001 0.000 0.279 206 H C 1.450 176.807 175.328 0.049 0.000 1.018 206 H CA -0.032 55.960 56.048 -0.093 0.000 1.175 206 H CB -0.135 29.512 29.762 -0.193 0.000 1.485 206 H HN 0.452 nan 8.280 nan 0.000 0.543 207 F N -0.761 119.121 119.950 -0.113 0.000 2.722 207 F HA -0.024 4.502 4.527 -0.002 0.000 0.298 207 F C 0.377 176.192 175.800 0.026 0.000 1.175 207 F CA -0.001 57.794 58.000 -0.343 0.000 1.462 207 F CB 0.248 38.675 39.000 -0.954 0.000 1.111 207 F HN 0.056 nan 8.300 nan 0.000 0.592 208 D N 1.402 122.074 120.400 0.453 0.000 2.355 208 D HA 0.164 4.804 4.640 -0.002 0.000 0.206 208 D C 0.846 177.242 176.300 0.160 0.000 1.010 208 D CA 0.351 54.516 54.000 0.274 0.000 0.875 208 D CB 0.355 41.371 40.800 0.359 0.000 0.966 208 D HN 0.354 nan 8.370 nan 0.000 0.512 209 L N 2.393 123.707 121.223 0.151 0.000 2.466 209 L HA 0.198 4.537 4.340 -0.002 0.000 0.248 209 L C -0.415 176.499 176.870 0.074 0.000 1.240 209 L CA -0.103 54.800 54.840 0.105 0.000 1.180 209 L CB 0.259 42.380 42.059 0.104 0.000 1.413 209 L HN -0.247 nan 8.230 nan 0.000 0.406 210 I N 1.882 122.500 120.570 0.081 0.000 2.377 210 I HA 0.339 4.508 4.170 -0.002 0.000 0.293 210 I C 0.487 176.662 176.117 0.097 0.000 0.987 210 I CA -0.687 60.666 61.300 0.089 0.000 1.185 210 I CB 1.570 39.645 38.000 0.124 0.000 1.341 210 I HN 0.319 nan 8.210 nan 0.000 0.455 211 M N 6.946 126.617 119.600 0.119 0.000 2.226 211 M HA 0.274 4.753 4.480 -0.002 0.000 0.324 211 M C -2.117 174.304 176.300 0.202 0.000 1.112 211 M CA -2.328 53.064 55.300 0.153 0.000 1.176 211 M CB -0.590 32.112 32.600 0.170 0.000 1.430 211 M HN 0.145 nan 8.290 nan 0.000 0.462 212 P HA 0.189 nan 4.420 nan 0.000 0.264 212 P C 0.679 177.979 177.300 0.001 0.000 1.193 212 P CA 0.943 64.074 63.100 0.051 0.000 0.763 212 P CB 0.416 32.130 31.700 0.024 0.000 0.810 213 G N 1.316 110.051 108.800 -0.108 0.000 2.238 213 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.217 213 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.217 213 G C -0.376 174.189 174.900 -0.558 0.000 0.996 213 G CA -0.454 44.429 45.100 -0.361 0.000 0.632 213 G HN 0.456 nan 8.290 nan 0.000 0.503 214 Y N 0.379 120.687 120.300 0.014 0.000 2.587 214 Y HA 0.785 5.334 4.550 -0.002 0.000 0.337 214 Y C 0.288 176.206 175.900 0.029 0.000 1.065 214 Y CA -0.926 57.188 58.100 0.022 0.000 1.126 214 Y CB 1.728 40.203 38.460 0.024 0.000 1.279 214 Y HN 0.139 nan 8.280 nan 0.000 0.489 215 E N 0.871 121.196 120.200 0.208 0.000 2.275 215 E HA 0.153 4.502 4.350 -0.002 0.000 0.270 215 E C -1.671 175.038 176.600 0.182 0.000 0.882 215 E CA -0.719 55.769 56.400 0.147 0.000 0.758 215 E CB 1.342 31.089 29.700 0.078 0.000 1.195 215 E HN 0.768 nan 8.360 nan 0.000 0.419 216 H N 2.695 121.836 119.070 0.117 0.000 2.505 216 H HA 0.343 4.898 4.556 -0.002 0.000 0.351 216 H C -1.129 174.285 175.328 0.143 0.000 1.151 216 H CA 0.280 56.417 56.048 0.148 0.000 1.339 216 H CB 1.448 31.337 29.762 0.210 0.000 1.483 216 H HN 0.386 nan 8.280 nan 0.000 0.558 217 T N 4.931 119.165 114.554 -0.534 0.000 2.840 217 T HA 0.172 4.521 4.350 -0.002 0.000 0.287 217 T C -0.325 174.104 174.700 -0.451 0.000 0.991 217 T CA -0.644 61.282 62.100 -0.291 0.000 0.964 217 T CB 1.199 69.968 68.868 -0.166 0.000 0.954 217 T HN 0.366 nan 8.240 nan 0.000 0.438 218 V N 5.139 124.964 119.914 -0.149 0.000 2.529 218 V HA 0.084 4.203 4.120 -0.002 0.000 0.292 218 V C 1.411 177.436 176.094 -0.117 0.000 1.028 218 V CA 0.191 62.406 62.300 -0.141 0.000 1.074 218 V CB -0.198 31.286 31.823 -0.565 0.000 0.958 218 V HN 0.942 nan 8.190 nan 0.000 0.481 219 F N 3.213 123.068 119.950 -0.159 0.000 2.043 219 F HA -0.322 4.204 4.527 -0.002 0.000 0.297 219 F C 2.507 178.214 175.800 -0.154 0.000 1.118 219 F CA 2.123 60.050 58.000 -0.122 0.000 1.202 219 F CB 0.215 39.183 39.000 -0.054 0.000 0.965 219 F HN 0.707 nan 8.300 nan 0.000 0.482 220 Q N 0.024 119.835 119.800 0.019 0.000 2.541 220 Q HA -0.121 4.218 4.340 -0.002 0.000 0.215 220 Q C 1.502 177.528 176.000 0.043 0.000 0.977 220 Q CA 1.178 56.966 55.803 -0.026 0.000 0.934 220 Q CB -0.430 28.287 28.738 -0.035 0.000 0.988 220 Q HN 0.392 nan 8.270 nan 0.000 0.521 221 S N 0.663 116.344 115.700 -0.031 0.000 2.562 221 S HA 0.000 4.469 4.470 -0.002 0.000 0.221 221 S C 1.771 176.434 174.600 0.106 0.000 0.975 221 S CA 0.219 58.473 58.200 0.090 0.000 0.918 221 S CB -0.529 62.684 63.200 0.022 0.000 0.772 221 S HN 0.644 nan 8.310 nan 0.000 0.531 222 I N -1.678 118.942 120.570 0.083 0.000 3.419 222 I HA 0.362 4.531 4.170 -0.002 0.000 0.286 222 I C 0.007 176.164 176.117 0.067 0.000 1.268 222 I CA 0.135 61.479 61.300 0.074 0.000 1.414 222 I CB 0.155 38.198 38.000 0.071 0.000 1.074 222 I HN 0.118 nan 8.210 nan 0.000 0.457 223 D N 1.046 121.486 120.400 0.067 0.000 2.878 223 D HA 0.034 4.674 4.640 -0.002 0.000 0.211 223 D C 0.369 176.692 176.300 0.038 0.000 1.271 223 D CA -0.211 53.815 54.000 0.043 0.000 0.845 223 D CB 1.576 42.388 40.800 0.019 0.000 1.679 223 D HN 0.009 nan 8.370 nan 0.000 0.536 224 E N 2.113 122.339 120.200 0.044 0.000 2.051 224 E HA -0.207 4.143 4.350 -0.002 0.000 0.192 224 E C 1.351 177.949 176.600 -0.003 0.000 0.991 224 E CA 1.430 57.855 56.400 0.042 0.000 0.799 224 E CB 0.203 29.932 29.700 0.050 0.000 0.748 224 E HN 0.477 nan 8.360 nan 0.000 0.449 225 Q N 0.860 120.650 119.800 -0.016 0.000 2.030 225 Q HA -0.136 4.203 4.340 -0.002 0.000 0.204 225 Q C 2.243 178.198 176.000 -0.075 0.000 0.986 225 Q CA 0.839 56.617 55.803 -0.042 0.000 0.843 225 Q CB -0.636 28.079 28.738 -0.038 0.000 0.904 225 Q HN 0.199 nan 8.270 nan 0.000 0.420 226 L N 0.388 121.562 121.223 -0.083 0.000 1.989 226 L HA -0.169 4.170 4.340 -0.002 0.000 0.211 226 L C 2.010 178.787 176.870 -0.155 0.000 1.071 226 L CA 2.328 57.083 54.840 -0.142 0.000 0.749 226 L CB -1.131 40.835 42.059 -0.155 0.000 0.890 226 L HN 0.217 nan 8.230 nan 0.000 0.431 227 A N -1.027 121.728 122.820 -0.107 0.000 1.986 227 A HA -0.270 4.049 4.320 -0.002 0.000 0.220 227 A C 1.986 179.461 177.584 -0.182 0.000 1.171 227 A CA 1.986 53.951 52.037 -0.119 0.000 0.640 227 A CB -0.926 18.054 19.000 -0.034 0.000 0.811 227 A HN 0.604 nan 8.150 nan 0.000 0.451 228 D N -0.222 120.091 120.400 -0.145 0.000 2.263 228 D HA -0.096 4.543 4.640 -0.002 0.000 0.208 228 D C 1.096 177.299 176.300 -0.160 0.000 0.971 228 D CA 1.605 55.516 54.000 -0.148 0.000 0.867 228 D CB -0.030 40.714 40.800 -0.094 0.000 0.929 228 D HN 0.843 nan 8.370 nan 0.000 0.492 229 K N -0.502 119.797 120.400 -0.168 0.000 3.239 229 K HA 0.320 4.639 4.320 -0.002 0.000 0.204 229 K C -0.644 175.834 176.600 -0.202 0.000 1.126 229 K CA -0.475 55.707 56.287 -0.175 0.000 0.948 229 K CB 0.649 33.062 32.500 -0.146 0.000 0.818 229 K HN -0.310 nan 8.250 nan 0.000 0.480 230 T N 1.374 115.796 114.554 -0.219 0.000 2.876 230 T HA 0.496 4.846 4.350 -0.002 0.000 0.289 230 T C -0.681 173.877 174.700 -0.237 0.000 1.014 230 T CA -0.585 61.386 62.100 -0.214 0.000 0.986 230 T CB 1.507 70.235 68.868 -0.233 0.000 1.021 230 T HN 0.236 nan 8.240 nan 0.000 0.458 231 I N 2.679 123.110 120.570 -0.231 0.000 2.382 231 I HA 0.332 4.501 4.170 -0.002 0.000 0.286 231 I C -0.108 175.700 176.117 -0.514 0.000 1.002 231 I CA -0.619 60.411 61.300 -0.449 0.000 1.135 231 I CB 1.830 39.454 38.000 -0.627 0.000 1.288 231 I HN 0.517 nan 8.210 nan 0.000 0.448 232 T N 6.370 120.672 114.554 -0.421 0.000 2.758 232 T HA 0.487 4.836 4.350 -0.002 0.000 0.285 232 T C -0.434 174.065 174.700 -0.336 0.000 0.981 232 T CA -0.305 61.640 62.100 -0.259 0.000 0.965 232 T CB 0.393 69.257 68.868 -0.006 0.000 0.927 232 T HN 0.103 nan 8.240 nan 0.000 0.448 233 F N 3.101 123.050 119.950 -0.001 0.000 2.404 233 F HA 0.505 5.031 4.527 -0.001 0.000 0.358 233 F C 1.286 177.034 175.800 -0.086 0.000 1.120 233 F CA -0.751 57.235 58.000 -0.023 0.000 1.144 233 F CB 0.948 39.946 39.000 -0.003 0.000 1.133 233 F HN 0.509 nan 8.300 nan 0.000 0.495 234 T N 0.538 115.147 114.554 0.091 0.000 2.901 234 T HA 0.961 5.311 4.350 -0.002 0.000 0.293 234 T C -0.841 173.900 174.700 0.070 0.000 1.084 234 T CA -0.841 61.230 62.100 -0.048 0.000 1.008 234 T CB 2.117 71.001 68.868 0.026 0.000 1.170 234 T HN 0.973 nan 8.240 nan 0.000 0.509 235 A N 1.612 124.471 122.820 0.064 0.000 2.586 235 A HA 0.806 5.125 4.320 -0.002 0.000 0.291 235 A C -2.730 174.938 177.584 0.141 0.000 1.062 235 A CA -1.135 50.961 52.037 0.098 0.000 0.666 235 A CB 0.969 19.989 19.000 0.033 0.000 1.281 235 A HN 0.619 nan 8.150 nan 0.000 0.421 236 P HA 0.059 nan 4.420 nan 0.000 0.267 236 P C 1.154 178.548 177.300 0.158 0.000 1.289 236 P CA 1.070 64.265 63.100 0.160 0.000 0.866 236 P CB 0.434 32.102 31.700 -0.053 0.000 1.309 237 S N 1.108 116.847 115.700 0.066 0.000 2.359 237 S HA -0.172 4.297 4.470 -0.002 0.000 0.224 237 S C 1.959 176.600 174.600 0.068 0.000 1.035 237 S CA 1.081 59.312 58.200 0.052 0.000 1.018 237 S CB -0.775 62.428 63.200 0.005 0.000 0.876 237 S HN -0.042 nan 8.310 nan 0.000 0.448 238 K N 1.282 121.683 120.400 0.002 0.000 2.116 238 K HA 0.153 4.472 4.320 -0.002 0.000 0.203 238 K C 2.453 179.122 176.600 0.114 0.000 1.052 238 K CA 1.453 57.754 56.287 0.022 0.000 0.952 238 K CB -1.603 30.761 32.500 -0.226 0.000 0.729 238 K HN 0.548 nan 8.250 nan 0.000 0.446 239 T N 0.597 115.156 114.554 0.009 0.000 2.684 239 T HA -0.109 4.241 4.350 -0.002 0.000 0.267 239 T C 1.133 175.655 174.700 -0.295 0.000 1.036 239 T CA 1.416 63.401 62.100 -0.192 0.000 1.148 239 T CB -0.222 68.372 68.868 -0.456 0.000 0.863 239 T HN 0.147 nan 8.240 nan 0.000 0.436 240 F N 0.564 120.651 119.950 0.227 0.000 2.654 240 F HA 0.413 4.940 4.527 -0.001 0.000 0.303 240 F C 0.853 176.695 175.800 0.069 0.000 1.099 240 F CA -0.770 57.297 58.000 0.112 0.000 1.270 240 F CB -0.336 38.576 39.000 -0.146 0.000 1.024 240 F HN -0.005 nan 8.300 nan 0.000 0.548 241 N N 2.094 120.970 118.700 0.293 0.000 2.756 241 N HA -0.233 4.506 4.740 -0.002 0.000 0.248 241 N C -0.200 175.392 175.510 0.137 0.000 1.062 241 N CA 0.852 54.050 53.050 0.247 0.000 0.696 241 N CB -1.302 37.383 38.487 0.331 0.000 0.946 241 N HN 0.608 nan 8.380 nan 0.000 0.548 242 I N -3.980 116.653 120.570 0.106 0.000 3.283 242 I HA 0.568 4.737 4.170 -0.002 0.000 0.342 242 I C 1.262 177.396 176.117 0.029 0.000 1.510 242 I CA -0.306 61.018 61.300 0.041 0.000 1.006 242 I CB 0.353 38.350 38.000 -0.005 0.000 1.596 242 I HN 0.142 nan 8.210 nan 0.000 0.509 243 A N 1.434 124.283 122.820 0.048 0.000 2.178 243 A HA 0.090 4.409 4.320 -0.002 0.000 0.218 243 A C 2.008 179.602 177.584 0.017 0.000 1.157 243 A CA 1.425 53.481 52.037 0.031 0.000 0.689 243 A CB -0.665 18.365 19.000 0.051 0.000 0.787 243 A HN 0.686 nan 8.150 nan 0.000 0.465 244 G N -1.946 106.863 108.800 0.015 0.000 3.233 244 G HA2 0.254 4.213 3.960 -0.002 0.000 0.227 244 G HA3 0.254 4.213 3.960 -0.002 0.000 0.227 244 G C 0.924 175.813 174.900 -0.018 0.000 1.175 244 G CA 0.079 45.181 45.100 0.002 0.000 0.781 244 G HN 0.316 nan 8.290 nan 0.000 0.542 245 M N 0.192 119.773 119.600 -0.031 0.000 2.382 245 M HA 0.237 4.716 4.480 -0.002 0.000 0.247 245 M C 1.578 177.831 176.300 -0.079 0.000 1.104 245 M CA 0.139 55.405 55.300 -0.057 0.000 1.030 245 M CB -0.218 32.339 32.600 -0.072 0.000 1.424 245 M HN 0.315 nan 8.290 nan 0.000 0.486 246 G N 2.875 111.636 108.800 -0.065 0.000 2.350 246 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.298 246 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.298 246 G C -0.274 174.549 174.900 -0.128 0.000 1.037 246 G CA 0.468 45.520 45.100 -0.079 0.000 1.074 246 G HN 0.426 nan 8.290 nan 0.000 0.511 247 M N 0.554 120.084 119.600 -0.117 0.000 2.271 247 M HA 0.721 5.200 4.480 -0.002 0.000 0.285 247 M C -0.515 175.755 176.300 -0.050 0.000 1.059 247 M CA -0.926 54.283 55.300 -0.151 0.000 0.940 247 M CB 2.066 34.525 32.600 -0.235 0.000 1.636 247 M HN 0.190 nan 8.290 nan 0.000 0.460 248 S N 3.095 118.791 115.700 -0.006 0.000 2.548 248 S HA 0.696 5.165 4.470 -0.002 0.000 0.286 248 S C -1.201 173.474 174.600 0.125 0.000 1.098 248 S CA -0.944 57.298 58.200 0.070 0.000 0.930 248 S CB 1.602 64.856 63.200 0.090 0.000 1.070 248 S HN 0.693 nan 8.310 nan 0.000 0.480 249 N N 2.333 121.132 118.700 0.164 0.000 2.518 249 N HA 0.358 5.098 4.740 -0.002 0.000 0.254 249 N C -1.295 174.304 175.510 0.148 0.000 0.979 249 N CA -0.415 52.751 53.050 0.194 0.000 0.930 249 N CB 1.053 39.694 38.487 0.258 0.000 1.152 249 N HN 0.416 nan 8.380 nan 0.000 0.505 250 I N 3.749 124.364 120.570 0.075 0.000 2.304 250 I HA 0.302 4.471 4.170 -0.002 0.000 0.291 250 I C 0.292 176.359 176.117 -0.083 0.000 1.018 250 I CA -0.635 60.612 61.300 -0.087 0.000 1.260 250 I CB 0.555 38.380 38.000 -0.293 0.000 1.390 250 I HN 0.220 nan 8.210 nan 0.000 0.475 251 I N 7.886 128.451 120.570 -0.007 0.000 2.301 251 I HA 0.342 4.511 4.170 -0.002 0.000 0.292 251 I C 0.270 176.355 176.117 -0.055 0.000 1.046 251 I CA -0.341 61.029 61.300 0.117 0.000 1.282 251 I CB 0.426 38.665 38.000 0.399 0.000 1.409 251 I HN 0.340 nan 8.210 nan 0.000 0.484 252 I N 6.615 127.105 120.570 -0.133 0.000 2.448 252 I HA 0.213 4.382 4.170 -0.002 0.000 0.281 252 I C 1.255 177.072 176.117 -0.499 0.000 1.027 252 I CA -0.499 60.617 61.300 -0.307 0.000 1.111 252 I CB 1.912 39.727 38.000 -0.309 0.000 1.236 252 I HN 0.568 nan 8.210 nan 0.000 0.452 253 K N 5.135 125.020 120.400 -0.858 0.000 1.985 253 K HA -0.102 4.217 4.320 -0.002 0.000 0.210 253 K C 1.076 177.266 176.600 -0.684 0.000 1.047 253 K CA 1.084 56.492 56.287 -1.466 0.000 0.932 253 K CB 0.058 31.721 32.500 -1.395 0.000 0.716 253 K HN 0.614 nan 8.250 nan 0.000 0.439 254 N N 1.375 119.832 118.700 -0.405 0.000 2.414 254 N HA -0.044 4.695 4.740 -0.002 0.000 0.268 254 N C -2.090 173.350 175.510 -0.116 0.000 1.286 254 N CA -0.912 52.017 53.050 -0.202 0.000 0.896 254 N CB 1.186 39.583 38.487 -0.151 0.000 1.093 254 N HN 0.046 nan 8.380 nan 0.000 0.480 255 P HA -0.156 nan 4.420 nan 0.000 0.215 255 P C 0.749 178.070 177.300 0.035 0.000 1.157 255 P CA 1.218 64.324 63.100 0.010 0.000 0.874 255 P CB 0.205 31.923 31.700 0.031 0.000 0.790 256 D N -0.659 119.763 120.400 0.038 0.000 2.092 256 D HA -0.165 4.474 4.640 -0.002 0.000 0.193 256 D C 1.814 178.192 176.300 0.130 0.000 0.994 256 D CA 1.207 55.251 54.000 0.073 0.000 0.828 256 D CB -0.715 40.125 40.800 0.067 0.000 0.963 256 D HN 0.024 nan 8.370 nan 0.000 0.450 257 I N -0.148 120.495 120.570 0.123 0.000 2.264 257 I HA -0.238 3.931 4.170 -0.002 0.000 0.248 257 I C 2.659 178.921 176.117 0.241 0.000 1.111 257 I CA 0.914 62.343 61.300 0.214 0.000 1.382 257 I CB -0.325 37.652 38.000 -0.039 0.000 1.060 257 I HN 0.073 nan 8.210 nan 0.000 0.418 258 R N 1.251 121.809 120.500 0.096 0.000 2.073 258 R HA -0.184 4.155 4.340 -0.002 0.000 0.234 258 R C 2.111 178.524 176.300 0.187 0.000 1.134 258 R CA 1.660 57.818 56.100 0.096 0.000 0.952 258 R CB -0.078 30.239 30.300 0.028 0.000 0.850 258 R HN 0.406 nan 8.270 nan 0.000 0.433 259 E N -0.265 120.023 120.200 0.148 0.000 2.150 259 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 259 E C 2.187 178.863 176.600 0.126 0.000 0.985 259 E CA 0.884 57.359 56.400 0.125 0.000 0.814 259 E CB -0.002 29.749 29.700 0.085 0.000 0.752 259 E HN 0.362 nan 8.360 nan 0.000 0.466 260 R N 0.058 120.653 120.500 0.158 0.000 2.073 260 R HA -0.075 4.264 4.340 -0.002 0.000 0.229 260 R C 2.195 178.529 176.300 0.058 0.000 1.120 260 R CA 1.041 57.172 56.100 0.052 0.000 0.967 260 R CB -0.306 29.987 30.300 -0.011 0.000 0.862 260 R HN 0.161 nan 8.270 nan 0.000 0.436 261 F N 1.500 121.534 119.950 0.139 0.000 2.146 261 F HA -0.191 4.335 4.527 -0.002 0.000 0.298 261 F C 2.109 177.942 175.800 0.054 0.000 1.096 261 F CA 1.601 59.685 58.000 0.140 0.000 1.275 261 F CB -0.165 38.957 39.000 0.204 0.000 1.008 261 F HN -0.114 nan 8.300 nan 0.000 0.480 262 T N 1.249 115.993 114.554 0.317 0.000 2.708 262 T HA -0.251 4.098 4.350 -0.002 0.000 0.266 262 T C 1.856 176.578 174.700 0.036 0.000 1.037 262 T CA 1.986 64.200 62.100 0.190 0.000 1.146 262 T CB -0.394 68.573 68.868 0.165 0.000 0.865 262 T HN 0.445 nan 8.240 nan 0.000 0.435 263 K N 0.888 121.295 120.400 0.011 0.000 2.097 263 K HA 0.053 4.372 4.320 -0.002 0.000 0.205 263 K C 2.536 179.086 176.600 -0.084 0.000 1.050 263 K CA 1.546 57.815 56.287 -0.029 0.000 0.938 263 K CB -0.408 32.075 32.500 -0.027 0.000 0.718 263 K HN 0.121 nan 8.250 nan 0.000 0.442 264 S N 0.663 116.275 115.700 -0.147 0.000 2.402 264 S HA -0.083 4.386 4.470 -0.002 0.000 0.229 264 S C 2.110 176.580 174.600 -0.218 0.000 1.021 264 S CA 0.800 58.876 58.200 -0.207 0.000 0.974 264 S CB -0.227 62.790 63.200 -0.305 0.000 0.800 264 S HN 0.467 nan 8.310 nan 0.000 0.484 265 R N 0.620 120.972 120.500 -0.247 0.000 2.073 265 R HA -0.061 4.278 4.340 -0.002 0.000 0.229 265 R C 1.417 177.656 176.300 -0.101 0.000 1.120 265 R CA 1.726 57.705 56.100 -0.202 0.000 0.967 265 R CB -0.412 29.790 30.300 -0.163 0.000 0.862 265 R HN 0.364 nan 8.270 nan 0.000 0.436 266 D N 0.536 120.896 120.400 -0.067 0.000 2.178 266 D HA -0.139 4.500 4.640 -0.002 0.000 0.201 266 D C 1.509 177.790 176.300 -0.033 0.000 0.980 266 D CA 1.435 55.413 54.000 -0.036 0.000 0.842 266 D CB -0.052 40.739 40.800 -0.015 0.000 0.948 266 D HN 0.387 nan 8.370 nan 0.000 0.472 267 A N 0.371 123.162 122.820 -0.048 0.000 2.167 267 A HA -0.010 4.309 4.320 -0.002 0.000 0.214 267 A C 2.083 179.644 177.584 -0.039 0.000 1.151 267 A CA 1.643 53.657 52.037 -0.039 0.000 0.735 267 A CB -0.205 18.767 19.000 -0.046 0.000 0.802 267 A HN 0.377 nan 8.150 nan 0.000 0.467 268 T N -3.640 110.883 114.554 -0.052 0.000 3.391 268 T HA 0.032 4.382 4.350 -0.002 0.000 0.233 268 T C 2.038 176.714 174.700 -0.039 0.000 0.960 268 T CA 1.177 63.249 62.100 -0.047 0.000 1.342 268 T CB -0.702 68.128 68.868 -0.063 0.000 1.124 268 T HN 0.521 nan 8.240 nan 0.000 0.396 269 S N 0.923 116.592 115.700 -0.051 0.000 2.470 269 S HA 0.525 4.994 4.470 -0.002 0.000 0.222 269 S C 1.421 175.999 174.600 -0.036 0.000 1.024 269 S CA 0.554 58.728 58.200 -0.042 0.000 0.931 269 S CB -0.755 62.413 63.200 -0.053 0.000 0.791 269 S HN 1.641 nan 8.310 nan 0.000 0.513 270 G N 1.330 110.102 108.800 -0.047 0.000 2.685 270 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.387 270 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.387 270 G C -0.521 174.301 174.900 -0.130 0.000 1.324 270 G CA -0.270 44.796 45.100 -0.056 0.000 0.878 270 G HN 0.644 nan 8.290 nan 0.000 0.527 271 M N 1.097 120.550 119.600 -0.245 0.000 2.216 271 M HA 0.482 4.961 4.480 -0.002 0.000 0.356 271 M C -2.136 173.746 176.300 -0.696 0.000 1.205 271 M CA -1.687 53.385 55.300 -0.379 0.000 1.122 271 M CB 1.101 33.484 32.600 -0.360 0.000 1.571 271 M HN 0.301 nan 8.290 nan 0.000 0.464 272 P HA 0.130 nan 4.420 nan 0.000 0.276 272 P C -1.043 176.095 177.300 -0.271 0.000 1.243 272 P CA 0.328 63.243 63.100 -0.310 0.000 0.768 272 P CB 0.146 31.730 31.700 -0.193 0.000 0.856 273 F N -0.526 119.514 119.950 0.149 0.000 2.682 273 F HA 0.093 4.620 4.527 -0.001 0.000 0.308 273 F C 1.511 177.403 175.800 0.152 0.000 1.093 273 F CA -0.313 57.807 58.000 0.201 0.000 1.244 273 F CB 0.267 39.393 39.000 0.210 0.000 1.052 273 F HN 0.162 nan 8.300 nan 0.000 0.573 274 T N 0.634 115.295 114.554 0.179 0.000 2.695 274 T HA -0.103 4.246 4.350 -0.002 0.000 0.264 274 T C 1.606 176.385 174.700 0.130 0.000 0.993 274 T CA 0.852 62.992 62.100 0.067 0.000 1.248 274 T CB 0.279 69.098 68.868 -0.082 0.000 0.946 274 T HN 0.413 nan 8.240 nan 0.000 0.526 275 T N 4.635 119.297 114.554 0.181 0.000 2.746 275 T HA -0.057 4.292 4.350 -0.002 0.000 0.267 275 T C 1.844 176.683 174.700 0.232 0.000 1.039 275 T CA 1.336 63.589 62.100 0.254 0.000 1.142 275 T CB -0.258 68.731 68.868 0.201 0.000 0.866 275 T HN 0.667 nan 8.240 nan 0.000 0.444 276 L N 0.396 121.699 121.223 0.134 0.000 2.395 276 L HA 0.253 4.592 4.340 -0.002 0.000 0.218 276 L C 2.977 179.832 176.870 -0.025 0.000 1.130 276 L CA 0.701 55.592 54.840 0.084 0.000 0.826 276 L CB -0.614 41.482 42.059 0.063 0.000 0.941 276 L HN 0.414 nan 8.230 nan 0.000 0.451 277 G N -0.552 108.194 108.800 -0.089 0.000 2.402 277 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.216 277 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.216 277 G C 1.306 176.059 174.900 -0.245 0.000 1.162 277 G CA 0.496 45.469 45.100 -0.211 0.000 0.777 277 G HN 0.283 nan 8.290 nan 0.000 0.539 278 Y N 0.480 120.691 120.300 -0.149 0.000 2.220 278 Y HA 0.020 4.569 4.550 -0.001 0.000 0.291 278 Y C 2.766 178.633 175.900 -0.055 0.000 1.129 278 Y CA 1.451 59.397 58.100 -0.258 0.000 1.161 278 Y CB -0.015 38.160 38.460 -0.475 0.000 0.997 278 Y HN 0.095 nan 8.280 nan 0.000 0.522 279 K N 0.807 121.200 120.400 -0.011 0.000 2.097 279 K HA -0.064 4.255 4.320 -0.002 0.000 0.205 279 K C 2.137 178.630 176.600 -0.178 0.000 1.050 279 K CA 1.199 57.362 56.287 -0.206 0.000 0.938 279 K CB -0.545 31.591 32.500 -0.607 0.000 0.718 279 K HN 0.193 nan 8.250 nan 0.000 0.442 280 A N 0.091 122.820 122.820 -0.152 0.000 1.902 280 A HA -0.207 4.112 4.320 -0.002 0.000 0.217 280 A C 2.572 179.992 177.584 -0.272 0.000 1.181 280 A CA 1.803 53.724 52.037 -0.193 0.000 0.623 280 A CB -1.369 17.537 19.000 -0.157 0.000 0.818 280 A HN 0.581 nan 8.150 nan 0.000 0.443 281 C N -0.458 118.709 119.300 -0.223 0.000 2.446 281 C HA -0.079 4.380 4.460 -0.002 0.000 0.277 281 C C 2.604 177.290 174.990 -0.506 0.000 1.275 281 C CA 1.503 60.279 59.018 -0.404 0.000 1.727 281 C CB -1.138 26.488 27.740 -0.190 0.000 2.010 281 C HN 0.753 nan 8.230 nan 0.000 0.486 282 E N 0.142 120.214 120.200 -0.213 0.000 2.051 282 E HA -0.178 4.171 4.350 -0.002 0.000 0.192 282 E C 2.060 178.542 176.600 -0.197 0.000 0.991 282 E CA 1.701 57.996 56.400 -0.174 0.000 0.799 282 E CB -0.243 29.438 29.700 -0.032 0.000 0.748 282 E HN 0.726 nan 8.360 nan 0.000 0.449 283 I N 0.654 121.089 120.570 -0.225 0.000 2.163 283 I HA -0.368 3.801 4.170 -0.002 0.000 0.243 283 I C 2.668 178.598 176.117 -0.311 0.000 1.085 283 I CA 0.845 62.014 61.300 -0.219 0.000 1.347 283 I CB -0.391 37.479 38.000 -0.217 0.000 1.044 283 I HN 0.373 nan 8.210 nan 0.000 0.408 284 C N 0.080 119.062 119.300 -0.531 0.000 2.413 284 C HA -0.243 4.216 4.460 -0.002 0.000 0.277 284 C C 2.758 177.350 174.990 -0.663 0.000 1.228 284 C CA 0.945 59.404 59.018 -0.931 0.000 1.731 284 C CB -1.136 25.701 27.740 -1.504 0.000 2.042 284 C HN 0.458 nan 8.230 nan 0.000 0.468 285 Y N 0.396 120.361 120.300 -0.559 0.000 2.224 285 Y HA -0.195 4.354 4.550 -0.002 0.000 0.289 285 Y C 2.632 178.553 175.900 0.036 0.000 1.146 285 Y CA 0.989 58.888 58.100 -0.334 0.000 1.182 285 Y CB -0.183 38.148 38.460 -0.216 0.000 0.983 285 Y HN 0.424 nan 8.280 nan 0.000 0.524 286 K N -0.016 120.452 120.400 0.114 0.000 2.137 286 K HA -0.089 4.230 4.320 -0.002 0.000 0.202 286 K C 1.142 177.795 176.600 0.088 0.000 1.052 286 K CA 1.279 57.630 56.287 0.106 0.000 0.961 286 K CB 0.070 32.595 32.500 0.042 0.000 0.741 286 K HN 0.366 nan 8.250 nan 0.000 0.452 287 E N -1.154 119.058 120.200 0.020 0.000 2.601 287 E HA 0.080 4.429 4.350 -0.002 0.000 0.219 287 E C 0.167 176.804 176.600 0.062 0.000 0.964 287 E CA -0.119 56.305 56.400 0.040 0.000 1.050 287 E CB 0.907 30.606 29.700 -0.002 0.000 1.068 287 E HN 0.135 nan 8.360 nan 0.000 0.496 288 C N 0.885 120.199 119.300 0.023 0.000 2.647 288 C HA 0.290 4.749 4.460 -0.002 0.000 0.296 288 C C 1.992 177.235 174.990 0.422 0.000 1.403 288 C CA -0.444 58.637 59.018 0.105 0.000 1.781 288 C CB -0.677 26.939 27.740 -0.205 0.000 2.464 288 C HN 0.566 nan 8.230 nan 0.000 0.559 289 G N 1.409 110.464 108.800 0.425 0.000 2.408 289 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.217 289 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.217 289 G C 1.796 176.929 174.900 0.388 0.000 1.150 289 G CA 0.690 46.089 45.100 0.499 0.000 0.776 289 G HN 0.411 nan 8.290 nan 0.000 0.542 290 K N -0.201 120.410 120.400 0.351 0.000 2.097 290 K HA -0.085 4.234 4.320 -0.002 0.000 0.205 290 K C 1.977 178.784 176.600 0.344 0.000 1.050 290 K CA 0.754 57.259 56.287 0.362 0.000 0.938 290 K CB -0.425 32.353 32.500 0.463 0.000 0.718 290 K HN 0.579 nan 8.250 nan 0.000 0.442 291 W N 1.907 123.168 121.300 -0.065 0.000 2.379 291 W HA -0.204 4.455 4.660 -0.001 0.000 0.307 291 W C 1.924 178.457 176.519 0.023 0.000 1.200 291 W CA 0.954 58.043 57.345 -0.427 0.000 1.297 291 W CB -0.345 28.774 29.460 -0.569 0.000 1.140 291 W HN 0.033 nan 8.180 nan 0.000 0.507 292 L N 1.614 123.131 121.223 0.490 0.000 1.990 292 L HA -0.277 4.062 4.340 -0.002 0.000 0.213 292 L C 1.972 178.825 176.870 -0.030 0.000 1.072 292 L CA 2.678 57.674 54.840 0.260 0.000 0.755 292 L CB -1.357 40.937 42.059 0.393 0.000 0.889 292 L HN -0.016 nan 8.230 nan 0.000 0.432 293 D N -0.307 120.130 120.400 0.060 0.000 2.149 293 D HA -0.167 4.472 4.640 -0.002 0.000 0.198 293 D C 2.066 178.294 176.300 -0.120 0.000 0.990 293 D CA 1.577 55.576 54.000 -0.002 0.000 0.839 293 D CB -0.496 40.344 40.800 0.067 0.000 0.948 293 D HN 0.591 nan 8.370 nan 0.000 0.460 294 G N 0.174 108.885 108.800 -0.148 0.000 2.448 294 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.218 294 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.218 294 G C 1.859 176.215 174.900 -0.906 0.000 1.135 294 G CA 0.742 45.675 45.100 -0.279 0.000 0.784 294 G HN 0.395 nan 8.290 nan 0.000 0.543 295 C N 0.215 118.851 119.300 -1.108 0.000 2.466 295 C HA 0.171 4.630 4.460 -0.002 0.000 0.278 295 C C 2.790 177.371 174.990 -0.682 0.000 1.288 295 C CA 0.454 58.617 59.018 -1.425 0.000 1.722 295 C CB -0.926 26.101 27.740 -1.189 0.000 2.017 295 C HN 0.452 nan 8.230 nan 0.000 0.488 296 I N 0.740 121.079 120.570 -0.384 0.000 2.286 296 I HA -0.188 3.981 4.170 -0.002 0.000 0.248 296 I C 2.577 178.598 176.117 -0.160 0.000 1.115 296 I CA 1.570 62.765 61.300 -0.174 0.000 1.392 296 I CB -0.479 37.472 38.000 -0.081 0.000 1.065 296 I HN 0.425 nan 8.210 nan 0.000 0.418 297 K N 0.285 120.557 120.400 -0.213 0.000 2.097 297 K HA -0.117 4.202 4.320 -0.002 0.000 0.206 297 K C 2.063 178.575 176.600 -0.147 0.000 1.049 297 K CA 1.131 57.330 56.287 -0.146 0.000 0.933 297 K CB -0.140 32.278 32.500 -0.135 0.000 0.717 297 K HN 0.160 nan 8.250 nan 0.000 0.442 298 V N 1.861 121.616 119.914 -0.264 0.000 2.307 298 V HA -0.239 3.880 4.120 -0.002 0.000 0.245 298 V C 2.178 178.241 176.094 -0.050 0.000 1.045 298 V CA 1.587 63.780 62.300 -0.178 0.000 1.024 298 V CB -0.403 31.226 31.823 -0.322 0.000 0.651 298 V HN 0.259 nan 8.190 nan 0.000 0.449 299 I N 0.557 121.095 120.570 -0.052 0.000 2.163 299 I HA -0.281 3.888 4.170 -0.002 0.000 0.243 299 I C 2.396 178.544 176.117 0.051 0.000 1.085 299 I CA 2.215 63.541 61.300 0.043 0.000 1.347 299 I CB -0.505 37.542 38.000 0.078 0.000 1.044 299 I HN 0.379 nan 8.210 nan 0.000 0.408 300 D N 1.041 121.456 120.400 0.025 0.000 2.144 300 D HA -0.231 4.408 4.640 -0.002 0.000 0.199 300 D C 2.176 178.503 176.300 0.045 0.000 0.984 300 D CA 1.331 55.356 54.000 0.043 0.000 0.834 300 D CB -0.035 40.783 40.800 0.030 0.000 0.955 300 D HN 0.051 nan 8.370 nan 0.000 0.465 301 K N 0.037 120.453 120.400 0.026 0.000 2.057 301 K HA -0.123 4.196 4.320 -0.002 0.000 0.206 301 K C 1.658 178.293 176.600 0.057 0.000 1.050 301 K CA 0.981 57.289 56.287 0.035 0.000 0.935 301 K CB -0.136 32.376 32.500 0.020 0.000 0.715 301 K HN 0.129 nan 8.250 nan 0.000 0.439 302 N N 1.703 120.441 118.700 0.064 0.000 2.120 302 N HA -0.203 4.536 4.740 -0.002 0.000 0.188 302 N C 1.845 177.414 175.510 0.098 0.000 1.024 302 N CA 1.575 54.672 53.050 0.079 0.000 0.852 302 N CB -0.342 38.195 38.487 0.083 0.000 1.003 302 N HN 0.478 nan 8.380 nan 0.000 0.424 303 Q N 0.665 120.527 119.800 0.104 0.000 2.170 303 Q HA -0.026 4.313 4.340 -0.002 0.000 0.203 303 Q C 1.731 177.807 176.000 0.127 0.000 0.976 303 Q CA 1.157 57.035 55.803 0.124 0.000 0.858 303 Q CB -0.220 28.586 28.738 0.113 0.000 0.907 303 Q HN 0.242 nan 8.270 nan 0.000 0.433 304 R N 0.326 120.890 120.500 0.105 0.000 2.115 304 R HA 0.083 4.422 4.340 -0.002 0.000 0.226 304 R C 2.266 178.634 176.300 0.112 0.000 1.100 304 R CA 1.280 57.441 56.100 0.102 0.000 0.980 304 R CB -0.170 30.177 30.300 0.079 0.000 0.875 304 R HN 0.319 nan 8.270 nan 0.000 0.445 305 I N 0.142 120.775 120.570 0.104 0.000 2.252 305 I HA -0.254 3.915 4.170 -0.002 0.000 0.245 305 I C 2.105 178.309 176.117 0.145 0.000 1.102 305 I CA 1.114 62.477 61.300 0.105 0.000 1.385 305 I CB -0.116 37.929 38.000 0.076 0.000 1.064 305 I HN -0.013 nan 8.210 nan 0.000 0.414 306 V N 1.018 121.028 119.914 0.160 0.000 2.261 306 V HA -0.322 3.797 4.120 -0.002 0.000 0.246 306 V C 2.525 178.831 176.094 0.353 0.000 1.047 306 V CA 2.047 64.487 62.300 0.234 0.000 1.015 306 V CB -0.698 31.285 31.823 0.268 0.000 0.642 306 V HN 0.420 nan 8.190 nan 0.000 0.446 307 K N 0.069 120.636 120.400 0.279 0.000 2.044 307 K HA -0.316 4.003 4.320 -0.002 0.000 0.210 307 K C 2.103 178.844 176.600 0.236 0.000 1.049 307 K CA 2.323 58.765 56.287 0.259 0.000 0.927 307 K CB -0.500 32.099 32.500 0.166 0.000 0.713 307 K HN 0.591 nan 8.250 nan 0.000 0.443 308 D N -0.331 120.176 120.400 0.179 0.000 2.144 308 D HA -0.191 4.448 4.640 -0.002 0.000 0.199 308 D C 1.925 178.296 176.300 0.119 0.000 0.984 308 D CA 0.883 54.959 54.000 0.126 0.000 0.834 308 D CB -0.106 40.753 40.800 0.099 0.000 0.955 308 D HN 0.262 nan 8.370 nan 0.000 0.465 309 F N 0.863 120.810 119.950 -0.006 0.000 2.043 309 F HA -0.243 4.283 4.527 -0.001 0.000 0.297 309 F C 1.995 177.705 175.800 -0.149 0.000 1.121 309 F CA 1.749 59.672 58.000 -0.127 0.000 1.199 309 F CB -0.877 37.959 39.000 -0.274 0.000 0.968 309 F HN -0.108 nan 8.300 nan 0.000 0.478 310 F N 0.888 120.856 119.950 0.031 0.000 2.102 310 F HA -0.149 4.377 4.527 -0.002 0.000 0.298 310 F C 2.469 178.183 175.800 -0.143 0.000 1.105 310 F CA 1.761 59.702 58.000 -0.098 0.000 1.239 310 F CB -0.950 38.060 39.000 0.017 0.000 0.991 310 F HN -0.003 nan 8.300 nan 0.000 0.474 311 E N 0.011 120.276 120.200 0.107 0.000 2.114 311 E HA -0.217 4.133 4.350 -0.002 0.000 0.199 311 E C 2.238 178.804 176.600 -0.057 0.000 1.008 311 E CA 1.740 58.156 56.400 0.027 0.000 0.810 311 E CB -0.392 29.330 29.700 0.038 0.000 0.739 311 E HN 0.246 nan 8.360 nan 0.000 0.456 312 V N 1.363 121.206 119.914 -0.119 0.000 2.535 312 V HA -0.118 4.001 4.120 -0.002 0.000 0.246 312 V C 1.710 177.632 176.094 -0.286 0.000 1.045 312 V CA 1.284 63.483 62.300 -0.168 0.000 1.058 312 V CB -0.226 31.512 31.823 -0.142 0.000 0.689 312 V HN 0.264 nan 8.190 nan 0.000 0.461 313 N N -1.078 117.330 118.700 -0.487 0.000 2.439 313 N HA 0.043 4.782 4.740 -0.002 0.000 0.176 313 N C 0.373 175.315 175.510 -0.947 0.000 1.029 313 N CA 0.731 53.332 53.050 -0.748 0.000 0.886 313 N CB 0.351 38.199 38.487 -1.066 0.000 1.057 313 N HN 0.495 nan 8.380 nan 0.000 0.437 314 H N -0.413 118.542 119.070 -0.191 0.000 2.514 314 H HA 0.236 4.791 4.556 -0.002 0.000 0.226 314 H C -1.924 173.419 175.328 0.024 0.000 1.421 314 H CA -1.180 54.852 56.048 -0.026 0.000 1.394 314 H CB 1.644 31.457 29.762 0.086 0.000 1.701 314 H HN 0.010 nan 8.280 nan 0.000 0.515 315 P HA -0.275 nan 4.420 nan 0.000 0.219 315 P C 1.842 179.137 177.300 -0.008 0.000 1.153 315 P CA 1.639 64.745 63.100 0.010 0.000 0.865 315 P CB 0.390 32.077 31.700 -0.022 0.000 0.788 316 E N -0.063 120.131 120.200 -0.010 0.000 2.268 316 E HA -0.114 4.235 4.350 -0.002 0.000 0.195 316 E C 0.673 177.188 176.600 -0.142 0.000 0.995 316 E CA 0.678 57.043 56.400 -0.058 0.000 0.836 316 E CB -0.726 28.950 29.700 -0.040 0.000 0.763 316 E HN 0.281 nan 8.360 nan 0.000 0.491 317 I N 1.451 121.914 120.570 -0.178 0.000 2.440 317 I HA 0.206 4.375 4.170 -0.002 0.000 0.294 317 I C 0.246 176.042 176.117 -0.535 0.000 0.995 317 I CA -0.454 60.542 61.300 -0.506 0.000 1.306 317 I CB 0.980 38.550 38.000 -0.717 0.000 1.407 317 I HN -0.207 nan 8.210 nan 0.000 0.501 318 K N 5.069 125.093 120.400 -0.626 0.000 2.426 318 K HA 0.696 5.015 4.320 -0.002 0.000 0.254 318 K C -0.971 175.385 176.600 -0.405 0.000 0.936 318 K CA -0.625 55.423 56.287 -0.398 0.000 0.801 318 K CB 2.292 34.673 32.500 -0.198 0.000 1.139 318 K HN 0.676 nan 8.250 nan 0.000 0.424 319 A N 4.611 127.295 122.820 -0.227 0.000 2.802 319 A HA 0.372 4.691 4.320 -0.002 0.000 0.344 319 A C -2.452 175.174 177.584 0.070 0.000 1.215 319 A CA -1.462 50.538 52.037 -0.062 0.000 0.821 319 A CB 0.043 19.101 19.000 0.097 0.000 1.099 319 A HN 0.385 nan 8.150 nan 0.000 0.479 320 P HA 0.317 nan 4.420 nan 0.000 0.276 320 P C -0.067 177.303 177.300 0.116 0.000 1.244 320 P CA -0.272 62.890 63.100 0.103 0.000 0.801 320 P CB 0.986 32.758 31.700 0.119 0.000 1.006 321 L N 1.802 123.091 121.223 0.109 0.000 2.483 321 L HA 0.185 4.524 4.340 -0.002 0.000 0.276 321 L C 1.170 178.080 176.870 0.066 0.000 1.213 321 L CA -0.175 54.725 54.840 0.100 0.000 0.843 321 L CB -0.342 41.785 42.059 0.113 0.000 1.107 321 L HN 0.353 nan 8.230 nan 0.000 0.487 322 I N -1.343 119.241 120.570 0.022 0.000 2.947 322 I HA 0.337 4.506 4.170 -0.002 0.000 0.314 322 I C 0.290 176.294 176.117 -0.188 0.000 1.028 322 I CA -0.730 60.523 61.300 -0.079 0.000 1.077 322 I CB 1.574 39.522 38.000 -0.086 0.000 1.274 322 I HN 0.628 nan 8.210 nan 0.000 0.485 323 E N 1.922 121.890 120.200 -0.387 0.000 2.340 323 E HA 0.303 4.652 4.350 -0.002 0.000 0.198 323 E C 0.673 177.088 176.600 -0.309 0.000 0.961 323 E CA 0.051 56.044 56.400 -0.679 0.000 0.905 323 E CB 0.716 29.756 29.700 -1.100 0.000 0.884 323 E HN 0.873 nan 8.360 nan 0.000 0.491 324 G N 0.828 109.474 108.800 -0.257 0.000 2.725 324 G HA2 0.480 4.439 3.960 -0.002 0.000 0.288 324 G HA3 0.480 4.439 3.960 -0.002 0.000 0.288 324 G C -0.443 174.333 174.900 -0.206 0.000 1.399 324 G CA -0.053 44.945 45.100 -0.170 0.000 0.859 324 G HN 0.116 nan 8.290 nan 0.000 0.479 325 T N -3.043 111.398 114.554 -0.189 0.000 0.541 325 T HA -0.282 4.067 4.350 -0.002 0.000 0.774 325 T C 0.277 174.892 174.700 -0.143 0.000 0.992 325 T CA 1.413 63.324 62.100 -0.314 0.000 4.077 325 T CB -1.287 67.186 68.868 -0.659 0.000 2.303 325 T HN 2.159 nan 8.240 nan 0.000 0.398 326 Y N -0.194 120.095 120.300 -0.018 0.000 2.720 326 Y HA 0.709 5.258 4.550 -0.002 0.000 0.277 326 Y C 0.275 176.188 175.900 0.021 0.000 1.144 326 Y CA -1.393 56.721 58.100 0.023 0.000 1.221 326 Y CB 0.172 38.677 38.460 0.075 0.000 1.163 326 Y HN 0.550 nan 8.280 nan 0.000 0.537 327 L N 2.687 123.952 121.223 0.070 0.000 2.318 327 L HA 0.390 4.730 4.340 -0.002 0.000 0.277 327 L C -0.397 176.493 176.870 0.034 0.000 1.008 327 L CA -0.662 54.224 54.840 0.077 0.000 0.846 327 L CB 1.694 43.708 42.059 -0.076 0.000 1.220 327 L HN 0.322 nan 8.230 nan 0.000 0.423 328 Q N 3.268 123.147 119.800 0.131 0.000 2.243 328 Q HA 0.159 4.498 4.340 -0.002 0.000 0.252 328 Q C -1.211 174.928 176.000 0.231 0.000 0.909 328 Q CA -0.510 55.380 55.803 0.145 0.000 0.922 328 Q CB 1.636 30.471 28.738 0.161 0.000 1.215 328 Q HN 0.658 nan 8.270 nan 0.000 0.427 329 W N 7.548 128.819 121.300 -0.048 0.000 2.311 329 W HA 0.380 5.039 4.660 -0.001 0.000 0.317 329 W C -1.343 175.216 176.519 0.067 0.000 1.065 329 W CA -0.778 56.550 57.345 -0.028 0.000 1.364 329 W CB 0.431 29.824 29.460 -0.112 0.000 1.233 329 W HN 0.584 nan 8.180 nan 0.000 0.409 330 I N 5.245 125.743 120.570 -0.122 0.000 2.331 330 I HA 0.028 4.197 4.170 -0.002 0.000 0.292 330 I C 0.210 176.086 176.117 -0.402 0.000 0.998 330 I CA -0.268 60.859 61.300 -0.288 0.000 1.267 330 I CB 1.029 38.831 38.000 -0.330 0.000 1.386 330 I HN 0.206 nan 8.210 nan 0.000 0.476 331 D N 6.089 126.191 120.400 -0.498 0.000 2.393 331 D HA 0.170 4.809 4.640 -0.002 0.000 0.232 331 D C 0.086 175.962 176.300 -0.706 0.000 1.192 331 D CA 0.051 53.612 54.000 -0.731 0.000 0.882 331 D CB 0.452 40.968 40.800 -0.472 0.000 1.038 331 D HN 0.313 nan 8.370 nan 0.000 0.499 332 F N 2.143 121.715 119.950 -0.631 0.000 2.695 332 F HA 0.247 4.772 4.527 -0.002 0.000 0.303 332 F C 2.167 177.763 175.800 -0.340 0.000 1.091 332 F CA -0.330 57.427 58.000 -0.404 0.000 1.300 332 F CB 0.274 39.098 39.000 -0.294 0.000 1.071 332 F HN 0.238 nan 8.300 nan 0.000 0.578 333 R N 0.497 120.824 120.500 -0.289 0.000 2.119 333 R HA -0.240 4.099 4.340 -0.002 0.000 0.246 333 R C 2.399 178.622 176.300 -0.129 0.000 1.146 333 R CA 1.442 57.418 56.100 -0.206 0.000 0.962 333 R CB -0.724 29.422 30.300 -0.256 0.000 0.863 333 R HN 0.280 nan 8.270 nan 0.000 0.442 334 A N 0.741 123.473 122.820 -0.146 0.000 2.139 334 A HA -0.172 4.147 4.320 -0.002 0.000 0.221 334 A C 1.954 179.498 177.584 -0.066 0.000 1.159 334 A CA 1.138 53.115 52.037 -0.100 0.000 0.662 334 A CB -0.326 18.607 19.000 -0.112 0.000 0.796 334 A HN 0.170 nan 8.150 nan 0.000 0.463 335 L N -1.697 119.496 121.223 -0.050 0.000 2.217 335 L HA -0.023 4.316 4.340 -0.002 0.000 0.211 335 L C 0.913 177.750 176.870 -0.056 0.000 1.107 335 L CA 1.479 56.298 54.840 -0.034 0.000 0.783 335 L CB -0.187 41.881 42.059 0.015 0.000 0.919 335 L HN 0.408 nan 8.230 nan 0.000 0.442 336 K N -1.633 118.735 120.400 -0.054 0.000 3.391 336 K HA -0.208 4.111 4.320 -0.002 0.000 0.307 336 K C 0.115 176.682 176.600 -0.055 0.000 1.304 336 K CA 0.887 57.144 56.287 -0.050 0.000 0.904 336 K CB -2.444 30.028 32.500 -0.046 0.000 1.293 336 K HN 0.345 nan 8.250 nan 0.000 0.470 337 M N 2.059 121.619 119.600 -0.068 0.000 2.144 337 M HA 0.064 4.543 4.480 -0.002 0.000 0.356 337 M C 0.536 176.807 176.300 -0.049 0.000 1.217 337 M CA -0.375 54.878 55.300 -0.080 0.000 1.087 337 M CB 0.774 33.299 32.600 -0.124 0.000 1.609 337 M HN 0.105 nan 8.290 nan 0.000 0.467 338 D N 1.404 121.777 120.400 -0.045 0.000 2.378 338 D HA -0.096 4.543 4.640 -0.002 0.000 0.238 338 D C 1.374 177.654 176.300 -0.034 0.000 1.180 338 D CA -0.056 53.939 54.000 -0.009 0.000 0.895 338 D CB 0.431 41.208 40.800 -0.039 0.000 1.192 338 D HN 0.676 nan 8.370 nan 0.000 0.438 339 H N 0.952 119.961 119.070 -0.103 0.000 2.390 339 H HA -0.155 4.400 4.556 -0.002 0.000 0.298 339 H C 0.906 176.131 175.328 -0.173 0.000 1.106 339 H CA 1.243 57.216 56.048 -0.125 0.000 1.297 339 H CB -0.172 29.469 29.762 -0.201 0.000 1.375 339 H HN 0.284 nan 8.280 nan 0.000 0.509 340 K N 1.077 120.976 120.400 -0.836 0.000 2.062 340 K HA 0.151 4.470 4.320 -0.002 0.000 0.205 340 K C 2.493 178.950 176.600 -0.238 0.000 1.051 340 K CA 1.133 57.082 56.287 -0.565 0.000 0.941 340 K CB -0.524 31.610 32.500 -0.610 0.000 0.719 340 K HN 0.430 nan 8.250 nan 0.000 0.440 341 A N 0.969 123.672 122.820 -0.194 0.000 2.066 341 A HA -0.034 4.285 4.320 -0.002 0.000 0.218 341 A C 2.162 179.727 177.584 -0.031 0.000 1.157 341 A CA 1.068 53.048 52.037 -0.095 0.000 0.670 341 A CB -0.316 18.628 19.000 -0.094 0.000 0.804 341 A HN 0.283 nan 8.150 nan 0.000 0.453 342 M N -0.681 118.891 119.600 -0.047 0.000 2.236 342 M HA -0.075 4.404 4.480 -0.002 0.000 0.266 342 M C 2.008 178.344 176.300 0.060 0.000 1.070 342 M CA 1.990 57.288 55.300 -0.003 0.000 1.137 342 M CB -0.081 32.489 32.600 -0.050 0.000 1.378 342 M HN 0.565 nan 8.290 nan 0.000 0.426 343 E N -0.027 120.195 120.200 0.037 0.000 2.106 343 E HA -0.279 4.070 4.350 -0.002 0.000 0.192 343 E C 1.757 178.378 176.600 0.036 0.000 0.984 343 E CA 1.522 57.959 56.400 0.061 0.000 0.806 343 E CB -0.011 29.762 29.700 0.122 0.000 0.750 343 E HN 0.550 nan 8.360 nan 0.000 0.458 344 E N 0.229 120.458 120.200 0.049 0.000 2.072 344 E HA -0.203 4.146 4.350 -0.002 0.000 0.191 344 E C 1.713 178.383 176.600 0.116 0.000 0.985 344 E CA 1.338 57.790 56.400 0.087 0.000 0.801 344 E CB -0.576 29.135 29.700 0.018 0.000 0.750 344 E HN 0.398 nan 8.360 nan 0.000 0.452 345 F N 0.292 120.214 119.950 -0.047 0.000 2.134 345 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 345 F C 1.896 177.633 175.800 -0.106 0.000 1.097 345 F CA 1.542 59.506 58.000 -0.061 0.000 1.264 345 F CB -0.197 38.759 39.000 -0.073 0.000 1.001 345 F HN 0.049 nan 8.300 nan 0.000 0.479 346 M N 0.244 119.721 119.600 -0.205 0.000 2.099 346 M HA -0.146 4.333 4.480 -0.002 0.000 0.262 346 M C 2.412 178.335 176.300 -0.628 0.000 1.067 346 M CA 1.589 56.644 55.300 -0.410 0.000 1.124 346 M CB -1.336 31.151 32.600 -0.189 0.000 1.353 346 M HN 0.240 nan 8.290 nan 0.000 0.410 347 I N -1.194 119.034 120.570 -0.570 0.000 2.286 347 I HA -0.280 3.889 4.170 -0.002 0.000 0.245 347 I C 2.061 177.738 176.117 -0.733 0.000 1.104 347 I CA 1.323 62.097 61.300 -0.877 0.000 1.397 347 I CB -0.404 37.237 38.000 -0.599 0.000 1.072 347 I HN 0.342 nan 8.210 nan 0.000 0.417 348 H N -0.373 118.514 119.070 -0.305 0.000 2.476 348 H HA 0.116 4.671 4.556 -0.001 0.000 0.292 348 H C 1.977 177.168 175.328 -0.228 0.000 1.019 348 H CA 0.437 56.367 56.048 -0.197 0.000 1.330 348 H CB 0.270 29.966 29.762 -0.110 0.000 1.451 348 H HN -0.063 nan 8.280 nan 0.000 0.535 349 K N 0.417 120.675 120.400 -0.235 0.000 2.099 349 K HA 0.259 4.579 4.320 -0.002 0.000 0.203 349 K C 1.939 178.277 176.600 -0.437 0.000 1.047 349 K CA 1.009 57.105 56.287 -0.318 0.000 0.963 349 K CB 0.071 32.344 32.500 -0.377 0.000 0.759 349 K HN 0.232 nan 8.250 nan 0.000 0.451 350 A N 0.428 122.848 122.820 -0.667 0.000 2.147 350 A HA 0.014 4.333 4.320 -0.002 0.000 0.211 350 A C 0.400 177.752 177.584 -0.387 0.000 1.160 350 A CA 0.149 51.878 52.037 -0.513 0.000 0.781 350 A CB -0.022 18.619 19.000 -0.598 0.000 0.842 350 A HN 0.390 nan 8.150 nan 0.000 0.475 351 Q N -1.284 118.250 119.800 -0.442 0.000 2.434 351 Q HA -0.189 4.150 4.340 -0.002 0.000 0.299 351 Q C -0.532 175.279 176.000 -0.315 0.000 1.286 351 Q CA 0.868 56.463 55.803 -0.345 0.000 0.872 351 Q CB -1.401 27.261 28.738 -0.126 0.000 1.193 351 Q HN 0.754 nan 8.270 nan 0.000 0.466 352 I N 0.293 120.516 120.570 -0.578 0.000 2.410 352 I HA 0.334 4.503 4.170 -0.002 0.000 0.286 352 I C -0.827 174.829 176.117 -0.769 0.000 1.009 352 I CA -0.981 59.986 61.300 -0.555 0.000 1.111 352 I CB 0.657 38.268 38.000 -0.649 0.000 1.262 352 I HN -0.045 nan 8.210 nan 0.000 0.443 353 F N 8.215 127.852 119.950 -0.521 0.000 2.303 353 F HA 0.415 4.941 4.527 -0.001 0.000 0.368 353 F C -0.168 175.485 175.800 -0.245 0.000 1.105 353 F CA -0.401 57.382 58.000 -0.361 0.000 1.153 353 F CB 0.168 38.981 39.000 -0.311 0.000 1.362 353 F HN 0.249 nan 8.300 nan 0.000 0.511 354 F N 0.505 120.476 119.950 0.035 0.000 2.251 354 F HA 0.330 4.856 4.527 -0.002 0.000 0.302 354 F C 0.476 176.349 175.800 0.122 0.000 1.143 354 F CA -0.911 57.144 58.000 0.092 0.000 1.104 354 F CB 0.412 39.459 39.000 0.078 0.000 1.516 354 F HN 0.128 nan 8.300 nan 0.000 0.511 355 D N 0.349 121.016 120.400 0.444 0.000 2.441 355 D HA 0.156 4.795 4.640 -0.002 0.000 0.231 355 D C -0.843 175.652 176.300 0.324 0.000 1.073 355 D CA -0.333 53.868 54.000 0.335 0.000 0.850 355 D CB 0.376 41.472 40.800 0.493 0.000 1.062 355 D HN 0.176 nan 8.370 nan 0.000 0.524 356 E N 1.537 121.815 120.200 0.129 0.000 2.529 356 E HA 0.010 4.359 4.350 -0.002 0.000 0.259 356 E C 1.458 178.138 176.600 0.133 0.000 0.966 356 E CA 0.142 56.598 56.400 0.092 0.000 0.937 356 E CB 0.919 30.625 29.700 0.010 0.000 0.923 356 E HN 0.670 nan 8.360 nan 0.000 0.468 357 G N 3.551 112.533 108.800 0.303 0.000 2.469 357 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.219 357 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.219 357 G C 1.308 176.526 174.900 0.530 0.000 1.150 357 G CA 1.336 46.766 45.100 0.550 0.000 0.763 357 G HN 0.747 nan 8.290 nan 0.000 0.561 358 Y N 1.456 121.904 120.300 0.247 0.000 2.384 358 Y HA -0.089 4.460 4.550 -0.001 0.000 0.289 358 Y C 2.272 178.167 175.900 -0.009 0.000 1.152 358 Y CA 0.977 59.139 58.100 0.104 0.000 1.258 358 Y CB -0.616 37.832 38.460 -0.019 0.000 0.979 358 Y HN 0.364 nan 8.280 nan 0.000 0.549 359 I N -3.011 117.141 120.570 -0.696 0.000 3.001 359 I HA -0.037 4.132 4.170 -0.002 0.000 0.268 359 I C 0.605 176.381 176.117 -0.568 0.000 1.267 359 I CA 0.890 61.722 61.300 -0.781 0.000 1.472 359 I CB -0.713 36.657 38.000 -1.051 0.000 1.089 359 I HN 0.089 nan 8.210 nan 0.000 0.468 360 F N 2.522 122.479 119.950 0.011 0.000 2.660 360 F HA 0.598 5.123 4.527 -0.002 0.000 0.302 360 F C 1.228 177.088 175.800 0.100 0.000 1.103 360 F CA 0.320 58.379 58.000 0.097 0.000 1.340 360 F CB -0.026 39.027 39.000 0.088 0.000 1.048 360 F HN 0.284 nan 8.300 nan 0.000 0.551 361 G N 0.080 108.929 108.800 0.081 0.000 2.392 361 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.677 361 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.677 361 G C -0.317 174.679 174.900 0.160 0.000 1.334 361 G CA -0.749 44.406 45.100 0.091 0.000 0.961 361 G HN -0.043 nan 8.290 nan 0.000 0.616 362 D N -0.006 120.472 120.400 0.129 0.000 2.265 362 D HA -0.056 4.583 4.640 -0.002 0.000 0.208 362 D C 2.423 178.835 176.300 0.187 0.000 0.977 362 D CA 1.830 55.901 54.000 0.118 0.000 0.871 362 D CB -0.413 40.436 40.800 0.082 0.000 0.925 362 D HN 0.801 nan 8.370 nan 0.000 0.485 363 G N 0.214 109.146 108.800 0.220 0.000 2.509 363 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.218 363 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.218 363 G C 1.494 176.591 174.900 0.327 0.000 1.124 363 G CA 0.712 45.960 45.100 0.246 0.000 0.776 363 G HN 0.390 nan 8.290 nan 0.000 0.547 364 G N 0.033 109.078 108.800 0.408 0.000 2.986 364 G HA2 0.236 4.195 3.960 -0.002 0.000 0.213 364 G HA3 0.236 4.195 3.960 -0.002 0.000 0.213 364 G C 0.570 175.819 174.900 0.583 0.000 1.156 364 G CA -0.538 44.938 45.100 0.628 0.000 0.763 364 G HN 0.375 nan 8.290 nan 0.000 0.547 365 I N 1.556 122.374 120.570 0.413 0.000 2.752 365 I HA 0.187 4.356 4.170 -0.002 0.000 0.286 365 I C 1.549 177.837 176.117 0.284 0.000 1.180 365 I CA 1.593 63.060 61.300 0.278 0.000 1.404 365 I CB 0.414 38.467 38.000 0.088 0.000 1.389 365 I HN 0.289 nan 8.210 nan 0.000 0.549 366 G N 4.872 113.783 108.800 0.185 0.000 2.179 366 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.220 366 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.220 366 G C -0.051 174.693 174.900 -0.259 0.000 0.990 366 G CA -0.645 44.434 45.100 -0.034 0.000 0.646 366 G HN 0.432 nan 8.290 nan 0.000 0.517 367 F N 0.771 120.606 119.950 -0.192 0.000 2.509 367 F HA 0.812 5.338 4.527 -0.001 0.000 0.334 367 F C 0.387 175.910 175.800 -0.460 0.000 1.060 367 F CA -0.916 56.746 58.000 -0.562 0.000 0.997 367 F CB 1.414 39.525 39.000 -1.481 0.000 1.271 367 F HN -0.149 nan 8.300 nan 0.000 0.488 368 E N 0.938 120.933 120.200 -0.342 0.000 2.275 368 E HA 0.282 4.631 4.350 -0.002 0.000 0.270 368 E C -1.181 175.282 176.600 -0.228 0.000 0.882 368 E CA -0.841 55.363 56.400 -0.326 0.000 0.758 368 E CB 2.863 32.119 29.700 -0.740 0.000 1.195 368 E HN 0.477 nan 8.360 nan 0.000 0.419 369 R N 3.010 123.570 120.500 0.101 0.000 2.294 369 R HA 0.519 4.858 4.340 -0.002 0.000 0.319 369 R C -0.505 175.976 176.300 0.301 0.000 0.984 369 R CA -0.453 55.821 56.100 0.290 0.000 0.861 369 R CB 0.827 31.396 30.300 0.448 0.000 1.104 369 R HN 0.563 nan 8.270 nan 0.000 0.451 370 I N 4.107 124.853 120.570 0.293 0.000 2.378 370 I HA 0.208 4.377 4.170 -0.002 0.000 0.291 370 I C -0.749 175.561 176.117 0.321 0.000 0.992 370 I CA -0.833 60.732 61.300 0.441 0.000 1.154 370 I CB 1.440 39.742 38.000 0.502 0.000 1.315 370 I HN 0.576 nan 8.210 nan 0.000 0.448 371 N N 7.650 126.524 118.700 0.290 0.000 2.401 371 N HA 0.154 4.893 4.740 -0.002 0.000 0.255 371 N C 0.330 175.911 175.510 0.120 0.000 1.110 371 N CA 0.064 53.255 53.050 0.236 0.000 0.949 371 N CB 0.941 39.534 38.487 0.178 0.000 1.110 371 N HN 0.699 nan 8.380 nan 0.000 0.490 372 L N 1.977 123.278 121.223 0.131 0.000 2.591 372 L HA 0.206 4.545 4.340 -0.002 0.000 0.228 372 L C 1.102 177.931 176.870 -0.069 0.000 1.133 372 L CA -0.099 54.779 54.840 0.064 0.000 0.880 372 L CB -0.129 42.012 42.059 0.136 0.000 1.033 372 L HN 0.481 nan 8.230 nan 0.000 0.450 373 A N 1.274 123.902 122.820 -0.319 0.000 2.906 373 A HA 0.621 4.940 4.320 -0.002 0.000 0.289 373 A C 0.389 177.522 177.584 -0.751 0.000 1.675 373 A CA 0.433 52.178 52.037 -0.488 0.000 1.372 373 A CB -0.701 17.730 19.000 -0.949 0.000 1.091 373 A HN 0.309 nan 8.150 nan 0.000 0.579 374 A N 2.936 125.327 122.820 -0.715 0.000 2.583 374 A HA 0.710 5.029 4.320 -0.002 0.000 0.292 374 A C -3.343 174.186 177.584 -0.092 0.000 1.045 374 A CA -1.216 50.383 52.037 -0.730 0.000 0.672 374 A CB 0.432 19.242 19.000 -0.315 0.000 1.283 374 A HN 0.322 nan 8.150 nan 0.000 0.419 375 P HA 0.147 nan 4.420 nan 0.000 0.266 375 P C 0.881 178.274 177.300 0.154 0.000 1.193 375 P CA 0.413 63.689 63.100 0.294 0.000 0.770 375 P CB 0.639 32.477 31.700 0.230 0.000 0.836 376 S N 1.415 117.205 115.700 0.151 0.000 2.370 376 S HA -0.181 4.288 4.470 -0.002 0.000 0.226 376 S C 1.961 176.597 174.600 0.060 0.000 1.033 376 S CA 1.950 60.204 58.200 0.091 0.000 1.011 376 S CB -0.942 62.307 63.200 0.082 0.000 0.852 376 S HN 0.717 nan 8.310 nan 0.000 0.457 377 S N 1.460 117.201 115.700 0.067 0.000 2.383 377 S HA -0.093 4.376 4.470 -0.002 0.000 0.229 377 S C 1.844 176.459 174.600 0.025 0.000 1.030 377 S CA 1.298 59.525 58.200 0.046 0.000 1.002 377 S CB -0.781 62.453 63.200 0.056 0.000 0.829 377 S HN 0.305 nan 8.310 nan 0.000 0.467 378 V N 2.108 122.039 119.914 0.029 0.000 2.358 378 V HA -0.085 4.034 4.120 -0.002 0.000 0.246 378 V C 2.566 178.643 176.094 -0.029 0.000 1.047 378 V CA 1.332 63.633 62.300 0.002 0.000 1.035 378 V CB -0.694 31.132 31.823 0.005 0.000 0.658 378 V HN 0.450 nan 8.190 nan 0.000 0.452 379 I N -0.061 120.498 120.570 -0.018 0.000 2.208 379 I HA -0.214 3.955 4.170 -0.002 0.000 0.245 379 I C 2.666 178.734 176.117 -0.081 0.000 1.097 379 I CA 1.574 62.852 61.300 -0.037 0.000 1.363 379 I CB -1.233 36.768 38.000 0.001 0.000 1.051 379 I HN 0.402 nan 8.210 nan 0.000 0.413 380 Q N 0.615 120.382 119.800 -0.055 0.000 2.050 380 Q HA -0.208 4.131 4.340 -0.002 0.000 0.202 380 Q C 2.123 178.068 176.000 -0.092 0.000 0.980 380 Q CA 1.405 57.164 55.803 -0.073 0.000 0.840 380 Q CB -0.245 28.483 28.738 -0.017 0.000 0.898 380 Q HN 0.582 nan 8.270 nan 0.000 0.424 381 E N 0.409 120.573 120.200 -0.060 0.000 2.033 381 E HA -0.163 4.186 4.350 -0.002 0.000 0.199 381 E C 2.199 178.739 176.600 -0.099 0.000 1.011 381 E CA 1.564 57.929 56.400 -0.058 0.000 0.815 381 E CB -0.007 29.670 29.700 -0.038 0.000 0.755 381 E HN 0.206 nan 8.360 nan 0.000 0.451 382 S N 0.987 116.613 115.700 -0.122 0.000 2.374 382 S HA -0.172 4.297 4.470 -0.002 0.000 0.227 382 S C 2.052 176.521 174.600 -0.219 0.000 1.037 382 S CA 0.947 59.049 58.200 -0.163 0.000 1.024 382 S CB -0.271 62.830 63.200 -0.164 0.000 0.861 382 S HN 0.192 nan 8.310 nan 0.000 0.456 383 L N 0.914 121.950 121.223 -0.312 0.000 2.056 383 L HA -0.094 4.245 4.340 -0.002 0.000 0.207 383 L C 2.760 179.340 176.870 -0.484 0.000 1.078 383 L CA 1.297 55.750 54.840 -0.645 0.000 0.749 383 L CB -0.478 40.955 42.059 -1.043 0.000 0.901 383 L HN 0.252 nan 8.230 nan 0.000 0.433 384 E N 0.557 120.628 120.200 -0.216 0.000 2.150 384 E HA -0.217 4.132 4.350 -0.002 0.000 0.193 384 E C 2.203 178.812 176.600 0.016 0.000 0.985 384 E CA 1.146 57.541 56.400 -0.008 0.000 0.814 384 E CB -0.050 29.658 29.700 0.012 0.000 0.752 384 E HN 0.172 nan 8.360 nan 0.000 0.466 385 R N -0.474 119.998 120.500 -0.048 0.000 2.115 385 R HA -0.052 4.287 4.340 -0.002 0.000 0.226 385 R C 2.176 178.456 176.300 -0.033 0.000 1.100 385 R CA 1.083 57.156 56.100 -0.046 0.000 0.980 385 R CB -0.215 30.030 30.300 -0.090 0.000 0.875 385 R HN 0.294 nan 8.270 nan 0.000 0.445 386 L N 1.101 122.304 121.223 -0.034 0.000 2.240 386 L HA -0.034 4.305 4.340 -0.002 0.000 0.211 386 L C 1.711 178.707 176.870 0.209 0.000 1.106 386 L CA 1.525 56.396 54.840 0.051 0.000 0.793 386 L CB -0.509 41.598 42.059 0.079 0.000 0.927 386 L HN 0.117 nan 8.230 nan 0.000 0.446 387 N N 0.109 118.986 118.700 0.294 0.000 2.058 387 N HA -0.210 4.529 4.740 -0.002 0.000 0.191 387 N C 1.759 177.450 175.510 0.301 0.000 1.037 387 N CA 1.850 55.187 53.050 0.477 0.000 0.848 387 N CB -0.033 38.774 38.487 0.533 0.000 1.021 387 N HN 0.342 nan 8.380 nan 0.000 0.422 388 K N 0.085 120.599 120.400 0.190 0.000 2.032 388 K HA -0.071 4.248 4.320 -0.002 0.000 0.209 388 K C 2.098 178.785 176.600 0.145 0.000 1.048 388 K CA 1.374 57.744 56.287 0.138 0.000 0.927 388 K CB -0.353 32.196 32.500 0.082 0.000 0.712 388 K HN 0.245 nan 8.250 nan 0.000 0.441 389 A N 1.759 124.656 122.820 0.129 0.000 1.908 389 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 389 A C 2.202 180.010 177.584 0.373 0.000 1.181 389 A CA 1.419 53.560 52.037 0.174 0.000 0.627 389 A CB -0.753 18.220 19.000 -0.044 0.000 0.818 389 A HN 0.171 nan 8.150 nan 0.000 0.445 390 L N -0.892 120.531 121.223 0.333 0.000 2.017 390 L HA -0.217 4.122 4.340 -0.002 0.000 0.208 390 L C 2.619 179.575 176.870 0.144 0.000 1.073 390 L CA 1.855 56.803 54.840 0.179 0.000 0.745 390 L CB -0.504 41.445 42.059 -0.184 0.000 0.894 390 L HN 0.372 nan 8.230 nan 0.000 0.432 391 K N -0.120 120.406 120.400 0.210 0.000 2.063 391 K HA -0.192 4.127 4.320 -0.002 0.000 0.208 391 K C 1.715 178.389 176.600 0.124 0.000 1.048 391 K CA 1.623 58.022 56.287 0.188 0.000 0.928 391 K CB -0.203 32.400 32.500 0.173 0.000 0.713 391 K HN 0.268 nan 8.250 nan 0.000 0.442 392 D N 0.979 121.456 120.400 0.129 0.000 2.117 392 D HA -0.143 4.496 4.640 -0.002 0.000 0.197 392 D C 1.713 178.067 176.300 0.090 0.000 0.987 392 D CA 0.695 54.758 54.000 0.105 0.000 0.829 392 D CB -0.261 40.609 40.800 0.118 0.000 0.961 392 D HN -0.013 nan 8.370 nan 0.000 0.460 393 L N 0.301 121.586 121.223 0.103 0.000 2.351 393 L HA -0.137 4.202 4.340 -0.002 0.000 0.220 393 L C 0.472 177.336 176.870 -0.009 0.000 1.127 393 L CA 1.025 55.868 54.840 0.004 0.000 0.786 393 L CB -0.543 41.417 42.059 -0.165 0.000 0.914 393 L HN -0.037 nan 8.230 nan 0.000 0.443 394 K N 0.000 120.419 120.400 0.032 0.000 2.780 394 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 394 K CA 0.000 56.306 56.287 0.032 0.000 0.838 394 K CB 0.000 32.510 32.500 0.017 0.000 1.064 394 K HN 0.000 nan 8.250 nan 0.000 0.543