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 3n4v_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRTYTFDQVE KAIEQLYPDF TINTIEISGE GNDCIAYEIN RDFIFKFPKH DATA SEQUENCE SRGSTNLFNE VNILKRIHNK LPLPIPEVVF TGMPSETYQM SFAGFTKIKG DATA SEQUENCE VPLTPLLLNN LPKQSQNQAA KDLARFLSEL HSINISGFKS NLVLDFREKI DATA SEQUENCE NEDNKKIKKL LSRELKGPQM KAVDDFYRDI LENEIYFKYY PCLIHNDFSS DATA SEQUENCE DHILFDTEKN TICGIIDFGD AAISDPDNDF ISLMEDDEEY GMEFVSKILN DATA SEQUENCE HYKHKDIPTV LEKYRMKEKY WSFEKIIYGK EYGYMDWYEE GLNEIRSA 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 0.000 176.356 176.300 0.093 0.000 1.140 1 M CA 0.000 55.389 55.300 0.147 0.000 0.988 1 M CB 0.000 32.684 32.600 0.140 0.000 1.302 2 R N 0.691 121.252 120.500 0.101 0.000 2.738 2 R HA 0.542 4.896 4.340 0.024 0.000 0.268 2 R C -0.237 176.011 176.300 -0.085 0.000 1.062 2 R CA 0.691 56.781 56.100 -0.017 0.000 1.158 2 R CB 0.955 31.254 30.300 -0.002 0.000 1.046 2 R HN 0.638 nan 8.270 nan 0.000 0.493 3 T N 1.772 116.183 114.554 -0.239 0.000 2.916 3 T HA 0.506 4.870 4.350 0.024 0.000 0.305 3 T C -1.838 172.649 174.700 -0.354 0.000 1.119 3 T CA -0.525 61.468 62.100 -0.178 0.000 1.008 3 T CB 0.640 69.465 68.868 -0.072 0.000 1.129 3 T HN 0.450 nan 8.240 nan 0.000 0.480 4 Y N 1.529 121.820 120.300 -0.014 0.000 2.425 4 Y HA 0.517 5.081 4.550 0.023 0.000 0.344 4 Y C 1.043 176.851 175.900 -0.153 0.000 0.969 4 Y CA -0.972 57.078 58.100 -0.083 0.000 1.052 4 Y CB 2.050 40.430 38.460 -0.134 0.000 1.215 4 Y HN 0.730 nan 8.280 nan 0.000 0.451 5 T N -1.953 112.588 114.554 -0.021 0.000 2.874 5 T HA 0.248 4.613 4.350 0.024 0.000 0.281 5 T C 0.696 175.300 174.700 -0.160 0.000 0.994 5 T CA -0.455 61.587 62.100 -0.097 0.000 1.015 5 T CB 0.602 69.453 68.868 -0.029 0.000 1.028 5 T HN 0.444 nan 8.240 nan 0.000 0.523 6 F N 0.488 120.408 119.950 -0.050 0.000 2.202 6 F HA -0.011 4.531 4.527 0.024 0.000 0.301 6 F C 2.180 177.857 175.800 -0.205 0.000 1.082 6 F CA 1.446 59.360 58.000 -0.143 0.000 1.313 6 F CB -0.778 38.178 39.000 -0.073 0.000 1.024 6 F HN 0.659 nan 8.300 nan 0.000 0.495 7 D N -0.735 119.690 120.400 0.042 0.000 2.103 7 D HA -0.146 4.508 4.640 0.024 0.000 0.199 7 D C 2.190 178.442 176.300 -0.080 0.000 0.978 7 D CA 1.048 55.034 54.000 -0.024 0.000 0.829 7 D CB -0.103 40.695 40.800 -0.004 0.000 0.981 7 D HN 0.270 nan 8.370 nan 0.000 0.464 8 Q N -0.213 119.542 119.800 -0.074 0.000 2.135 8 Q HA -0.149 4.205 4.340 0.024 0.000 0.204 8 Q C 2.198 178.098 176.000 -0.167 0.000 0.981 8 Q CA 0.943 56.711 55.803 -0.058 0.000 0.856 8 Q CB 0.034 28.783 28.738 0.018 0.000 0.902 8 Q HN 0.228 nan 8.270 nan 0.000 0.425 9 V N 1.164 120.841 119.914 -0.395 0.000 2.244 9 V HA -0.258 3.876 4.120 0.024 0.000 0.244 9 V C 1.972 177.764 176.094 -0.504 0.000 1.042 9 V CA 1.994 63.815 62.300 -0.798 0.000 1.006 9 V CB -0.583 30.505 31.823 -1.224 0.000 0.641 9 V HN 0.360 nan 8.190 nan 0.000 0.446 10 E N 0.612 120.597 120.200 -0.359 0.000 2.130 10 E HA -0.295 4.069 4.350 0.024 0.000 0.196 10 E C 2.208 178.701 176.600 -0.178 0.000 0.998 10 E CA 1.772 58.011 56.400 -0.268 0.000 0.806 10 E CB -0.194 29.394 29.700 -0.187 0.000 0.738 10 E HN 0.754 nan 8.360 nan 0.000 0.459 11 K N 0.167 120.494 120.400 -0.121 0.000 2.243 11 K HA 0.140 4.474 4.320 0.024 0.000 0.201 11 K C 2.131 178.741 176.600 0.016 0.000 1.051 11 K CA 0.889 57.151 56.287 -0.041 0.000 0.970 11 K CB 0.091 32.580 32.500 -0.020 0.000 0.755 11 K HN 0.003 nan 8.250 nan 0.000 0.465 12 A N 1.945 124.780 122.820 0.025 0.000 1.930 12 A HA 0.002 4.336 4.320 0.024 0.000 0.217 12 A C 2.118 179.804 177.584 0.170 0.000 1.175 12 A CA 0.992 53.131 52.037 0.170 0.000 0.627 12 A CB -0.530 18.664 19.000 0.325 0.000 0.815 12 A HN 0.307 nan 8.150 nan 0.000 0.443 13 I N -0.648 119.866 120.570 -0.094 0.000 2.286 13 I HA -0.217 3.967 4.170 0.024 0.000 0.245 13 I C 2.443 178.682 176.117 0.203 0.000 1.104 13 I CA 1.322 62.570 61.300 -0.088 0.000 1.397 13 I CB -0.472 37.272 38.000 -0.426 0.000 1.072 13 I HN 0.392 nan 8.210 nan 0.000 0.417 14 E N 0.666 120.925 120.200 0.098 0.000 2.038 14 E HA -0.301 4.063 4.350 0.024 0.000 0.195 14 E C 2.189 178.882 176.600 0.154 0.000 1.000 14 E CA 1.296 57.772 56.400 0.127 0.000 0.803 14 E CB -0.157 29.572 29.700 0.048 0.000 0.750 14 E HN 0.431 nan 8.360 nan 0.000 0.448 15 Q N -0.001 119.880 119.800 0.136 0.000 2.065 15 Q HA -0.230 4.124 4.340 0.024 0.000 0.213 15 Q C 2.060 178.124 176.000 0.106 0.000 1.012 15 Q CA 1.939 57.814 55.803 0.120 0.000 0.876 15 Q CB -0.142 28.680 28.738 0.140 0.000 0.954 15 Q HN 0.367 nan 8.270 nan 0.000 0.413 16 L N -3.812 117.505 121.223 0.156 0.000 2.667 16 L HA 0.238 4.592 4.340 0.024 0.000 0.232 16 L C -0.384 176.315 176.870 -0.285 0.000 1.138 16 L CA 0.210 55.026 54.840 -0.040 0.000 0.921 16 L CB 0.002 42.005 42.059 -0.093 0.000 1.180 16 L HN 0.091 nan 8.230 nan 0.000 0.487 17 Y N 1.535 121.960 120.300 0.210 0.000 2.584 17 Y HA 0.416 4.980 4.550 0.024 0.000 0.358 17 Y C -1.832 174.192 175.900 0.206 0.000 1.028 17 Y CA -1.556 56.684 58.100 0.234 0.000 1.148 17 Y CB 0.847 39.520 38.460 0.356 0.000 1.126 17 Y HN -0.037 nan 8.280 nan 0.000 0.658 18 P HA -0.081 nan 4.420 nan 0.000 0.221 18 P C 0.608 178.001 177.300 0.156 0.000 1.150 18 P CA 1.437 64.622 63.100 0.142 0.000 0.800 18 P CB 0.527 32.274 31.700 0.079 0.000 0.787 19 D N -1.866 118.656 120.400 0.203 0.000 2.339 19 D HA 0.014 4.669 4.640 0.024 0.000 0.217 19 D C 0.133 176.600 176.300 0.278 0.000 1.050 19 D CA 0.077 54.192 54.000 0.192 0.000 0.856 19 D CB -0.112 40.788 40.800 0.167 0.000 0.922 19 D HN 0.142 nan 8.370 nan 0.000 0.518 20 F N 2.450 122.499 119.950 0.164 0.000 2.445 20 F HA 0.194 4.735 4.527 0.024 0.000 0.359 20 F C 0.122 175.964 175.800 0.069 0.000 1.101 20 F CA -0.530 57.562 58.000 0.153 0.000 1.177 20 F CB 0.813 39.944 39.000 0.218 0.000 1.110 20 F HN -0.402 nan 8.300 nan 0.000 0.522 21 T N 8.222 122.518 114.554 -0.429 0.000 2.743 21 T HA 0.449 4.813 4.350 0.024 0.000 0.292 21 T C 0.156 174.430 174.700 -0.710 0.000 0.972 21 T CA -0.280 61.560 62.100 -0.433 0.000 0.967 21 T CB 0.260 69.019 68.868 -0.182 0.000 0.926 21 T HN 0.367 nan 8.240 nan 0.000 0.459 22 I N 4.485 124.720 120.570 -0.558 0.000 2.291 22 I HA 0.209 4.393 4.170 0.024 0.000 0.292 22 I C 1.128 177.092 176.117 -0.255 0.000 1.064 22 I CA -0.463 60.561 61.300 -0.460 0.000 1.269 22 I CB 0.677 38.443 38.000 -0.390 0.000 1.418 22 I HN 0.580 nan 8.210 nan 0.000 0.485 23 N N 3.442 122.028 118.700 -0.189 0.000 2.349 23 N HA 0.035 4.789 4.740 0.024 0.000 0.180 23 N C 0.545 175.994 175.510 -0.102 0.000 1.024 23 N CA 0.767 53.747 53.050 -0.117 0.000 0.869 23 N CB 0.316 38.760 38.487 -0.072 0.000 1.022 23 N HN 0.630 nan 8.380 nan 0.000 0.433 24 T N -1.256 113.249 114.554 -0.081 0.000 2.893 24 T HA 0.712 5.076 4.350 0.024 0.000 0.293 24 T C -0.539 174.125 174.700 -0.060 0.000 1.027 24 T CA -0.759 61.297 62.100 -0.073 0.000 0.988 24 T CB 2.231 71.076 68.868 -0.038 0.000 1.043 24 T HN 0.057 nan 8.240 nan 0.000 0.461 25 I N 2.175 122.684 120.570 -0.102 0.000 2.610 25 I HA 0.515 4.699 4.170 0.024 0.000 0.289 25 I C -1.241 174.826 176.117 -0.082 0.000 1.163 25 I CA -0.559 60.711 61.300 -0.051 0.000 1.044 25 I CB 1.622 39.569 38.000 -0.089 0.000 1.251 25 I HN 1.022 nan 8.210 nan 0.000 0.424 26 E N 7.318 127.591 120.200 0.121 0.000 2.416 26 E HA 0.497 4.861 4.350 0.024 0.000 0.273 26 E C -1.332 175.466 176.600 0.329 0.000 0.935 26 E CA -1.022 55.488 56.400 0.183 0.000 0.784 26 E CB 2.499 32.248 29.700 0.081 0.000 1.301 26 E HN 0.470 nan 8.360 nan 0.000 0.454 27 I N 1.857 122.600 120.570 0.290 0.000 2.371 27 I HA 0.011 4.195 4.170 0.024 0.000 0.290 27 I C 1.105 177.237 176.117 0.026 0.000 1.028 27 I CA 0.015 61.347 61.300 0.054 0.000 1.345 27 I CB 1.478 39.449 38.000 -0.049 0.000 1.407 27 I HN 0.662 nan 8.210 nan 0.000 0.501 28 S N 4.156 119.851 115.700 -0.007 0.000 2.470 28 S HA 0.320 4.805 4.470 0.024 0.000 0.222 28 S C 0.471 175.075 174.600 0.006 0.000 1.024 28 S CA 0.565 58.785 58.200 0.034 0.000 0.931 28 S CB 0.240 63.489 63.200 0.082 0.000 0.791 28 S HN 0.943 nan 8.310 nan 0.000 0.513 29 G N -0.253 108.524 108.800 -0.038 0.000 2.322 29 G HA2 0.452 4.426 3.960 0.024 0.000 0.295 29 G HA3 0.452 4.426 3.960 0.024 0.000 0.295 29 G C -2.016 172.850 174.900 -0.057 0.000 1.369 29 G CA -0.580 44.503 45.100 -0.028 0.000 0.821 29 G HN 0.258 nan 8.290 nan 0.000 0.536 30 E N -1.004 119.179 120.200 -0.027 0.000 2.335 30 E HA 0.613 4.977 4.350 0.024 0.000 0.280 30 E C -0.088 176.516 176.600 0.007 0.000 0.918 30 E CA -0.420 55.966 56.400 -0.024 0.000 0.765 30 E CB 1.793 31.467 29.700 -0.043 0.000 1.218 30 E HN 1.036 nan 8.360 nan 0.000 0.425 31 G N 1.690 110.501 108.800 0.018 0.000 3.211 31 G HA2 0.166 4.140 3.960 0.024 0.000 0.262 31 G HA3 0.166 4.140 3.960 0.024 0.000 0.262 31 G C 0.194 175.093 174.900 -0.002 0.000 1.352 31 G CA -0.468 44.652 45.100 0.033 0.000 1.004 31 G HN 0.564 nan 8.290 nan 0.000 0.559 32 N N 0.017 118.706 118.700 -0.018 0.000 2.396 32 N HA -0.059 4.695 4.740 0.024 0.000 0.180 32 N C 0.985 176.426 175.510 -0.114 0.000 1.028 32 N CA 1.772 54.720 53.050 -0.170 0.000 0.893 32 N CB 0.283 38.583 38.487 -0.311 0.000 0.967 32 N HN 0.697 nan 8.380 nan 0.000 0.440 33 D N -2.040 118.336 120.400 -0.041 0.000 2.480 33 D HA 0.141 4.795 4.640 0.024 0.000 0.243 33 D C -0.034 176.170 176.300 -0.160 0.000 1.120 33 D CA -0.184 53.714 54.000 -0.169 0.000 0.835 33 D CB 0.017 40.779 40.800 -0.063 0.000 1.204 33 D HN -0.078 nan 8.370 nan 0.000 0.513 34 C N 0.484 119.774 119.300 -0.018 0.000 2.898 34 C HA 0.649 5.123 4.460 0.024 0.000 0.304 34 C C -0.456 174.582 174.990 0.080 0.000 1.237 34 C CA -1.026 58.031 59.018 0.065 0.000 1.529 34 C CB 1.474 29.275 27.740 0.101 0.000 2.021 34 C HN 0.232 nan 8.230 nan 0.000 0.474 35 I N 2.277 122.924 120.570 0.129 0.000 2.359 35 I HA 0.569 4.753 4.170 0.024 0.000 0.294 35 I C 0.368 176.478 176.117 -0.011 0.000 0.987 35 I CA 0.025 61.324 61.300 -0.001 0.000 1.225 35 I CB 1.242 39.222 38.000 -0.033 0.000 1.366 35 I HN 0.778 nan 8.210 nan 0.000 0.466 36 A N 6.647 129.391 122.820 -0.127 0.000 2.288 36 A HA 0.707 5.041 4.320 0.024 0.000 0.320 36 A C -1.390 176.103 177.584 -0.151 0.000 1.217 36 A CA -0.301 51.748 52.037 0.019 0.000 0.840 36 A CB 0.356 19.415 19.000 0.099 0.000 1.179 36 A HN 0.604 nan 8.150 nan 0.000 0.504 37 Y N 0.678 121.131 120.300 0.255 0.000 2.352 37 Y HA 0.433 4.997 4.550 0.024 0.000 0.339 37 Y C 0.463 176.528 175.900 0.275 0.000 0.992 37 Y CA -0.441 57.798 58.100 0.231 0.000 1.100 37 Y CB 1.713 40.279 38.460 0.177 0.000 1.192 37 Y HN 0.757 nan 8.280 nan 0.000 0.458 38 E N 4.649 125.051 120.200 0.336 0.000 2.130 38 E HA 0.415 4.779 4.350 0.024 0.000 0.284 38 E C -1.196 175.564 176.600 0.266 0.000 1.018 38 E CA -0.214 56.359 56.400 0.289 0.000 0.817 38 E CB 0.520 30.332 29.700 0.188 0.000 1.078 38 E HN 0.585 nan 8.360 nan 0.000 0.396 39 I N 4.463 125.237 120.570 0.340 0.000 2.406 39 I HA 0.168 4.353 4.170 0.024 0.000 0.290 39 I C -0.061 176.249 176.117 0.322 0.000 0.999 39 I CA -0.916 60.552 61.300 0.280 0.000 1.124 39 I CB 1.595 39.753 38.000 0.262 0.000 1.289 39 I HN 0.650 nan 8.210 nan 0.000 0.441 40 N N 5.434 124.240 118.700 0.178 0.000 2.681 40 N HA -0.237 4.517 4.740 0.024 0.000 0.250 40 N C 0.609 176.179 175.510 0.101 0.000 1.133 40 N CA 0.681 53.821 53.050 0.150 0.000 0.732 40 N CB -0.677 37.963 38.487 0.254 0.000 1.107 40 N HN 0.664 nan 8.380 nan 0.000 0.559 41 R N -2.437 118.118 120.500 0.091 0.000 3.977 41 R HA -0.202 4.153 4.340 0.024 0.000 0.428 41 R C 0.019 176.313 176.300 -0.011 0.000 1.079 41 R CA 1.739 57.866 56.100 0.044 0.000 1.269 41 R CB -1.662 28.650 30.300 0.020 0.000 1.856 41 R HN 0.427 nan 8.270 nan 0.000 0.551 42 D N -1.307 119.044 120.400 -0.081 0.000 2.473 42 D HA 0.224 4.879 4.640 0.024 0.000 0.230 42 D C 0.075 176.077 176.300 -0.496 0.000 1.097 42 D CA 0.566 54.345 54.000 -0.369 0.000 0.861 42 D CB 0.318 40.731 40.800 -0.645 0.000 1.114 42 D HN 0.001 nan 8.370 nan 0.000 0.500 43 F N 0.625 120.710 119.950 0.225 0.000 2.561 43 F HA 0.466 5.007 4.527 0.023 0.000 0.321 43 F C 0.044 175.999 175.800 0.258 0.000 1.065 43 F CA -1.075 57.062 58.000 0.228 0.000 0.934 43 F CB 1.861 41.033 39.000 0.286 0.000 1.215 43 F HN -0.331 nan 8.300 nan 0.000 0.471 44 I N 3.040 123.857 120.570 0.412 0.000 2.382 44 I HA 0.266 4.450 4.170 0.024 0.000 0.285 44 I C -0.938 175.380 176.117 0.334 0.000 1.007 44 I CA -0.663 60.876 61.300 0.398 0.000 1.142 44 I CB 0.731 38.932 38.000 0.335 0.000 1.289 44 I HN 0.406 nan 8.210 nan 0.000 0.453 45 F N 5.335 125.483 119.950 0.330 0.000 2.411 45 F HA 0.374 4.915 4.527 0.024 0.000 0.350 45 F C 0.806 176.861 175.800 0.426 0.000 1.114 45 F CA -0.438 57.735 58.000 0.289 0.000 1.135 45 F CB 1.265 40.395 39.000 0.218 0.000 1.120 45 F HN 0.211 nan 8.300 nan 0.000 0.495 46 K N 4.278 124.951 120.400 0.454 0.000 2.235 46 K HA 0.474 4.808 4.320 0.024 0.000 0.266 46 K C -1.403 175.336 176.600 0.232 0.000 0.980 46 K CA -0.545 55.983 56.287 0.402 0.000 0.849 46 K CB 1.500 34.230 32.500 0.384 0.000 1.098 46 K HN 0.432 nan 8.250 nan 0.000 0.445 47 F N 4.071 124.154 119.950 0.222 0.000 2.467 47 F HA 0.318 4.859 4.527 0.023 0.000 0.336 47 F C -2.051 173.825 175.800 0.127 0.000 1.123 47 F CA -2.348 55.701 58.000 0.082 0.000 0.964 47 F CB 1.805 40.600 39.000 -0.341 0.000 1.136 47 F HN 0.329 nan 8.300 nan 0.000 0.447 48 P HA 0.220 nan 4.420 nan 0.000 0.279 48 P C -0.344 177.126 177.300 0.285 0.000 1.239 48 P CA -0.489 62.698 63.100 0.145 0.000 0.789 48 P CB 1.195 32.876 31.700 -0.031 0.000 0.933 49 K N 1.188 121.593 120.400 0.008 0.000 2.356 49 K HA 0.052 4.386 4.320 0.024 0.000 0.195 49 K C 0.233 176.881 176.600 0.079 0.000 1.037 49 K CA 0.588 56.932 56.287 0.095 0.000 1.014 49 K CB -0.128 32.404 32.500 0.054 0.000 0.815 49 K HN 0.749 nan 8.250 nan 0.000 0.507 50 H N -4.852 114.226 119.070 0.013 0.000 2.948 50 H HA 0.300 4.870 4.556 0.024 0.000 0.315 50 H C 0.511 175.599 175.328 -0.400 0.000 1.360 50 H CA -0.808 55.206 56.048 -0.058 0.000 1.125 50 H CB 0.630 30.427 29.762 0.058 0.000 1.844 50 H HN -0.301 nan 8.280 nan 0.000 0.529 51 S N -0.347 115.335 115.700 -0.030 0.000 2.359 51 S HA -0.234 4.250 4.470 0.024 0.000 0.223 51 S C 1.986 176.588 174.600 0.003 0.000 1.039 51 S CA 1.949 60.092 58.200 -0.095 0.000 1.042 51 S CB -0.332 62.923 63.200 0.092 0.000 0.915 51 S HN 0.649 nan 8.310 nan 0.000 0.439 52 R N 1.163 121.788 120.500 0.209 0.000 2.105 52 R HA -0.070 4.284 4.340 0.024 0.000 0.239 52 R C 2.256 178.673 176.300 0.195 0.000 1.135 52 R CA 1.691 57.924 56.100 0.222 0.000 0.967 52 R CB -1.011 29.426 30.300 0.228 0.000 0.861 52 R HN 0.413 nan 8.270 nan 0.000 0.442 53 G N -1.399 107.486 108.800 0.142 0.000 2.408 53 G HA2 -0.223 3.751 3.960 0.024 0.000 0.217 53 G HA3 -0.223 3.751 3.960 0.024 0.000 0.217 53 G C 1.513 176.362 174.900 -0.085 0.000 1.150 53 G CA 0.744 45.776 45.100 -0.113 0.000 0.776 53 G HN 0.406 nan 8.290 nan 0.000 0.542 54 S N -0.220 115.368 115.700 -0.185 0.000 2.368 54 S HA -0.106 4.378 4.470 0.024 0.000 0.225 54 S C 2.559 177.180 174.600 0.036 0.000 1.030 54 S CA 1.990 60.121 58.200 -0.115 0.000 0.999 54 S CB -0.445 62.581 63.200 -0.289 0.000 0.844 54 S HN 0.388 nan 8.310 nan 0.000 0.459 55 T N 2.420 116.991 114.554 0.029 0.000 2.746 55 T HA -0.041 4.323 4.350 0.024 0.000 0.267 55 T C 1.706 176.511 174.700 0.174 0.000 1.039 55 T CA 1.274 63.428 62.100 0.090 0.000 1.142 55 T CB -0.419 68.483 68.868 0.057 0.000 0.866 55 T HN 0.369 nan 8.240 nan 0.000 0.444 56 N N 1.133 119.914 118.700 0.135 0.000 2.188 56 N HA -0.004 4.750 4.740 0.024 0.000 0.184 56 N C 1.653 177.253 175.510 0.150 0.000 1.018 56 N CA 0.532 53.666 53.050 0.140 0.000 0.858 56 N CB -0.523 38.032 38.487 0.112 0.000 0.989 56 N HN 0.235 nan 8.380 nan 0.000 0.426 57 L N -0.104 121.207 121.223 0.147 0.000 2.141 57 L HA 0.033 4.387 4.340 0.024 0.000 0.209 57 L C 1.931 178.916 176.870 0.191 0.000 1.094 57 L CA 1.204 56.145 54.840 0.168 0.000 0.763 57 L CB -0.695 41.448 42.059 0.140 0.000 0.908 57 L HN 0.047 nan 8.230 nan 0.000 0.437 58 F N 0.525 120.506 119.950 0.052 0.000 2.113 58 F HA -0.218 4.323 4.527 0.023 0.000 0.297 58 F C 2.407 178.240 175.800 0.054 0.000 1.103 58 F CA 1.931 59.953 58.000 0.037 0.000 1.248 58 F CB -0.454 38.560 39.000 0.024 0.000 0.999 58 F HN 0.370 nan 8.300 nan 0.000 0.475 59 N N 0.295 119.154 118.700 0.265 0.000 2.094 59 N HA -0.311 4.443 4.740 0.024 0.000 0.191 59 N C 1.970 177.524 175.510 0.074 0.000 1.023 59 N CA 1.933 55.082 53.050 0.165 0.000 0.857 59 N CB -0.460 38.147 38.487 0.200 0.000 1.013 59 N HN 0.589 nan 8.380 nan 0.000 0.426 60 E N -0.530 119.731 120.200 0.101 0.000 2.077 60 E HA -0.147 4.217 4.350 0.024 0.000 0.193 60 E C 1.839 178.494 176.600 0.091 0.000 0.989 60 E CA 1.186 57.654 56.400 0.112 0.000 0.800 60 E CB -0.022 29.754 29.700 0.126 0.000 0.746 60 E HN 0.249 nan 8.360 nan 0.000 0.452 61 V N 2.345 122.299 119.914 0.067 0.000 2.295 61 V HA -0.296 3.839 4.120 0.024 0.000 0.246 61 V C 2.541 178.567 176.094 -0.113 0.000 1.049 61 V CA 2.053 64.358 62.300 0.008 0.000 1.024 61 V CB -0.815 30.927 31.823 -0.135 0.000 0.648 61 V HN 0.472 nan 8.190 nan 0.000 0.447 62 N N 0.418 118.982 118.700 -0.227 0.000 2.069 62 N HA -0.177 4.577 4.740 0.024 0.000 0.191 62 N C 1.859 177.290 175.510 -0.133 0.000 1.031 62 N CA 2.106 55.013 53.050 -0.238 0.000 0.852 62 N CB -0.170 38.139 38.487 -0.295 0.000 1.018 62 N HN 0.487 nan 8.380 nan 0.000 0.423 63 I N 0.947 121.484 120.570 -0.055 0.000 2.252 63 I HA -0.238 3.946 4.170 0.024 0.000 0.245 63 I C 2.331 178.425 176.117 -0.039 0.000 1.102 63 I CA 0.671 61.977 61.300 0.011 0.000 1.385 63 I CB -0.158 37.915 38.000 0.122 0.000 1.064 63 I HN 0.139 nan 8.210 nan 0.000 0.414 64 L N 0.331 121.509 121.223 -0.075 0.000 2.083 64 L HA -0.207 4.147 4.340 0.024 0.000 0.209 64 L C 2.551 179.395 176.870 -0.044 0.000 1.083 64 L CA 1.346 56.114 54.840 -0.120 0.000 0.752 64 L CB -0.547 41.470 42.059 -0.069 0.000 0.899 64 L HN 0.180 nan 8.230 nan 0.000 0.433 65 K N 0.380 120.745 120.400 -0.059 0.000 2.097 65 K HA -0.198 4.136 4.320 0.024 0.000 0.206 65 K C 2.096 178.673 176.600 -0.039 0.000 1.049 65 K CA 1.574 57.814 56.287 -0.078 0.000 0.933 65 K CB -0.135 32.291 32.500 -0.123 0.000 0.717 65 K HN 0.414 nan 8.250 nan 0.000 0.442 66 R N 1.248 121.717 120.500 -0.051 0.000 2.280 66 R HA 0.063 4.417 4.340 0.024 0.000 0.195 66 R C 1.795 178.110 176.300 0.024 0.000 0.935 66 R CA 0.576 56.650 56.100 -0.044 0.000 1.033 66 R CB -0.211 30.002 30.300 -0.145 0.000 0.964 66 R HN 0.268 nan 8.270 nan 0.000 0.489 67 I N -2.620 117.972 120.570 0.037 0.000 4.082 67 I HA 0.228 4.412 4.170 0.024 0.000 0.337 67 I C 0.237 176.371 176.117 0.028 0.000 1.352 67 I CA -0.766 60.558 61.300 0.041 0.000 1.097 67 I CB -0.263 37.759 38.000 0.036 0.000 1.048 67 I HN 0.069 nan 8.210 nan 0.000 0.393 68 H N 4.076 123.117 119.070 -0.048 0.000 3.195 68 H HA -0.120 4.450 4.556 0.024 0.000 0.302 68 H C 0.018 175.337 175.328 -0.016 0.000 0.950 68 H CA 1.420 57.446 56.048 -0.036 0.000 1.398 68 H CB 0.462 30.202 29.762 -0.036 0.000 1.377 68 H HN 0.500 nan 8.280 nan 0.000 0.572 69 N N 3.634 122.076 118.700 -0.431 0.000 2.776 69 N HA -0.174 4.581 4.740 0.024 0.000 0.249 69 N C -0.083 175.356 175.510 -0.119 0.000 1.111 69 N CA 1.381 54.249 53.050 -0.303 0.000 0.711 69 N CB -0.763 37.537 38.487 -0.311 0.000 1.065 69 N HN 0.730 nan 8.380 nan 0.000 0.556 70 K N -0.602 119.750 120.400 -0.079 0.000 2.438 70 K HA 0.309 4.643 4.320 0.024 0.000 0.206 70 K C 0.190 176.758 176.600 -0.053 0.000 1.081 70 K CA 0.122 56.382 56.287 -0.046 0.000 1.053 70 K CB 1.080 33.567 32.500 -0.021 0.000 0.908 70 K HN 0.108 nan 8.250 nan 0.000 0.556 71 L N 0.981 122.180 121.223 -0.040 0.000 2.319 71 L HA 0.369 4.723 4.340 0.024 0.000 0.267 71 L C -1.901 174.998 176.870 0.048 0.000 1.011 71 L CA -2.024 52.797 54.840 -0.031 0.000 0.818 71 L CB 1.546 43.608 42.059 0.006 0.000 1.316 71 L HN -0.195 nan 8.230 nan 0.000 0.432 72 P HA 0.187 nan 4.420 nan 0.000 0.249 72 P C -0.445 176.969 177.300 0.191 0.000 1.229 72 P CA 0.636 63.809 63.100 0.121 0.000 0.788 72 P CB 0.340 32.110 31.700 0.116 0.000 1.072 73 L N -0.205 121.208 121.223 0.316 0.000 2.354 73 L HA 0.517 4.871 4.340 0.024 0.000 0.264 73 L C -2.563 174.421 176.870 0.189 0.000 1.008 73 L CA -2.838 52.138 54.840 0.227 0.000 0.819 73 L CB 2.095 44.260 42.059 0.175 0.000 1.339 73 L HN -0.370 nan 8.230 nan 0.000 0.420 74 P HA 0.222 nan 4.420 nan 0.000 0.271 74 P C -1.087 176.291 177.300 0.130 0.000 1.216 74 P CA -0.025 63.128 63.100 0.087 0.000 0.776 74 P CB 0.485 32.217 31.700 0.053 0.000 0.881 75 I N -0.888 119.756 120.570 0.123 0.000 2.934 75 I HA 0.658 4.842 4.170 0.024 0.000 0.306 75 I C -2.885 173.293 176.117 0.102 0.000 1.110 75 I CA -3.360 58.027 61.300 0.145 0.000 1.019 75 I CB 2.056 40.108 38.000 0.088 0.000 1.227 75 I HN 0.070 nan 8.210 nan 0.000 0.434 76 P HA 0.141 nan 4.420 nan 0.000 0.270 76 P C -1.165 176.230 177.300 0.158 0.000 1.227 76 P CA 0.155 63.331 63.100 0.126 0.000 0.788 76 P CB 0.460 32.198 31.700 0.064 0.000 0.926 77 E N 0.498 120.828 120.200 0.217 0.000 2.222 77 E HA 0.386 4.751 4.350 0.024 0.000 0.267 77 E C -1.356 175.341 176.600 0.162 0.000 0.884 77 E CA -0.929 55.581 56.400 0.184 0.000 0.764 77 E CB 1.214 31.017 29.700 0.171 0.000 1.169 77 E HN 0.015 nan 8.360 nan 0.000 0.413 78 V N 5.071 125.015 119.914 0.050 0.000 2.488 78 V HA 0.105 4.240 4.120 0.024 0.000 0.277 78 V C 0.743 176.720 176.094 -0.195 0.000 1.046 78 V CA 0.046 62.294 62.300 -0.086 0.000 0.986 78 V CB 1.016 32.767 31.823 -0.120 0.000 0.989 78 V HN 0.737 nan 8.190 nan 0.000 0.475 79 V N 5.174 124.915 119.914 -0.288 0.000 3.350 79 V HA 0.461 4.595 4.120 0.024 0.000 0.246 79 V C 0.027 175.673 176.094 -0.747 0.000 1.363 79 V CA 0.455 62.479 62.300 -0.461 0.000 1.162 79 V CB 0.402 31.963 31.823 -0.436 0.000 0.947 79 V HN 0.575 nan 8.190 nan 0.000 0.454 80 F N 1.764 121.385 119.950 -0.549 0.000 2.532 80 F HA 0.758 5.299 4.527 0.024 0.000 0.321 80 F C 0.253 175.875 175.800 -0.297 0.000 1.089 80 F CA -0.062 57.646 58.000 -0.487 0.000 0.926 80 F CB 2.139 40.733 39.000 -0.677 0.000 1.168 80 F HN 0.128 nan 8.300 nan 0.000 0.459 81 T N -1.139 113.482 114.554 0.111 0.000 2.906 81 T HA 0.811 5.176 4.350 0.024 0.000 0.295 81 T C -0.092 174.375 174.700 -0.389 0.000 1.061 81 T CA -0.790 61.219 62.100 -0.153 0.000 1.000 81 T CB 1.706 70.482 68.868 -0.153 0.000 1.103 81 T HN 0.771 nan 8.240 nan 0.000 0.486 82 G N 0.688 108.915 108.800 -0.956 0.000 2.695 82 G HA2 0.737 4.711 3.960 0.024 0.000 0.213 82 G HA3 0.737 4.711 3.960 0.024 0.000 0.213 82 G C -0.758 173.910 174.900 -0.387 0.000 1.406 82 G CA -1.050 43.377 45.100 -1.122 0.000 1.049 82 G HN 0.794 nan 8.290 nan 0.000 0.573 83 M N -0.116 119.347 119.600 -0.229 0.000 2.569 83 M HA 0.311 4.805 4.480 0.024 0.000 0.279 83 M C -2.724 173.576 176.300 -0.000 0.000 1.253 83 M CA -1.383 53.876 55.300 -0.068 0.000 0.867 83 M CB 2.792 35.365 32.600 -0.046 0.000 1.727 83 M HN 0.155 nan 8.290 nan 0.000 0.467 84 P HA 0.010 nan 4.420 nan 0.000 0.269 84 P C -0.908 176.421 177.300 0.048 0.000 1.205 84 P CA 0.062 63.186 63.100 0.041 0.000 0.780 84 P CB 0.420 32.127 31.700 0.012 0.000 0.858 85 S N 0.177 115.917 115.700 0.066 0.000 2.382 85 S HA 0.285 4.769 4.470 0.024 0.000 0.228 85 S C 0.096 174.703 174.600 0.012 0.000 0.996 85 S CA -0.485 57.730 58.200 0.025 0.000 1.094 85 S CB -0.266 62.934 63.200 0.001 0.000 1.209 85 S HN 0.544 nan 8.310 nan 0.000 0.420 86 E N 1.718 121.928 120.200 0.016 0.000 3.383 86 E HA -0.356 4.009 4.350 0.024 0.000 0.447 86 E C 1.176 177.818 176.600 0.070 0.000 1.596 86 E CA 2.409 58.823 56.400 0.025 0.000 1.229 86 E CB -2.041 27.660 29.700 0.002 0.000 1.375 86 E HN 0.811 nan 8.360 nan 0.000 0.443 87 T N -0.458 114.164 114.554 0.114 0.000 2.737 87 T HA -0.132 4.232 4.350 0.024 0.000 0.265 87 T C 0.998 175.892 174.700 0.323 0.000 1.038 87 T CA 1.609 63.839 62.100 0.216 0.000 1.144 87 T CB -0.498 68.549 68.868 0.298 0.000 0.866 87 T HN 0.264 nan 8.240 nan 0.000 0.434 88 Y N 2.274 122.603 120.300 0.048 0.000 2.442 88 Y HA 0.102 4.666 4.550 0.024 0.000 0.330 88 Y C 2.040 177.941 175.900 0.001 0.000 1.129 88 Y CA -1.024 57.105 58.100 0.048 0.000 1.365 88 Y CB 0.627 39.137 38.460 0.084 0.000 1.233 88 Y HN 0.124 nan 8.280 nan 0.000 0.529 89 Q N 1.641 121.487 119.800 0.077 0.000 2.049 89 Q HA -0.161 4.193 4.340 0.024 0.000 0.198 89 Q C 1.569 177.596 176.000 0.044 0.000 0.971 89 Q CA 1.141 56.898 55.803 -0.076 0.000 0.833 89 Q CB 0.165 28.708 28.738 -0.325 0.000 0.896 89 Q HN 0.770 nan 8.270 nan 0.000 0.434 90 M N -1.365 118.318 119.600 0.138 0.000 2.119 90 M HA -0.040 4.454 4.480 0.024 0.000 0.205 90 M C 1.625 177.969 176.300 0.072 0.000 1.285 90 M CA 1.790 57.178 55.300 0.147 0.000 1.160 90 M CB -0.007 32.687 32.600 0.155 0.000 1.039 90 M HN 0.315 nan 8.290 nan 0.000 0.439 91 S N -1.759 114.012 115.700 0.120 0.000 1.302 91 S HA -0.097 4.387 4.470 0.024 0.000 0.251 91 S C -0.152 174.479 174.600 0.053 0.000 0.713 91 S CA 0.610 58.923 58.200 0.189 0.000 1.038 91 S CB -1.597 61.681 63.200 0.129 0.000 1.095 91 S HN 0.842 nan 8.310 nan 0.000 0.490 92 F N -0.172 119.656 119.950 -0.203 0.000 3.031 92 F HA 0.868 5.409 4.527 0.024 0.000 0.326 92 F C -1.093 174.544 175.800 -0.271 0.000 1.143 92 F CA -0.531 57.156 58.000 -0.522 0.000 0.871 92 F CB 0.726 38.945 39.000 -1.303 0.000 1.377 92 F HN 1.082 nan 8.300 nan 0.000 0.462 93 A N 0.197 123.065 122.820 0.081 0.000 2.594 93 A HA 0.775 5.110 4.320 0.024 0.000 0.296 93 A C -1.119 176.126 177.584 -0.566 0.000 1.061 93 A CA -0.314 51.586 52.037 -0.227 0.000 0.689 93 A CB 1.156 19.889 19.000 -0.445 0.000 1.280 93 A HN 2.098 nan 8.150 nan 0.000 0.406 94 G N 0.386 108.633 108.800 -0.922 0.000 2.478 94 G HA2 0.662 4.637 3.960 0.024 0.000 0.317 94 G HA3 0.662 4.637 3.960 0.024 0.000 0.317 94 G C -1.025 173.372 174.900 -0.838 0.000 1.259 94 G CA -0.393 43.896 45.100 -1.351 0.000 0.933 94 G HN 0.458 nan 8.290 nan 0.000 0.478 95 F N 0.698 120.560 119.950 -0.147 0.000 2.538 95 F HA 0.513 5.054 4.527 0.024 0.000 0.325 95 F C 1.171 177.082 175.800 0.184 0.000 1.066 95 F CA -0.930 57.089 58.000 0.031 0.000 0.946 95 F CB 1.983 41.006 39.000 0.038 0.000 1.199 95 F HN 0.502 nan 8.300 nan 0.000 0.473 96 T N -0.793 113.984 114.554 0.372 0.000 2.940 96 T HA 0.088 4.452 4.350 0.024 0.000 0.309 96 T C -0.304 174.516 174.700 0.201 0.000 1.056 96 T CA -0.811 61.451 62.100 0.270 0.000 1.137 96 T CB 0.703 69.674 68.868 0.173 0.000 0.976 96 T HN 0.668 nan 8.240 nan 0.000 0.547 97 K N 2.942 123.404 120.400 0.103 0.000 2.297 97 K HA 0.306 4.640 4.320 0.024 0.000 0.286 97 K C -0.498 176.136 176.600 0.058 0.000 1.053 97 K CA -0.628 55.712 56.287 0.090 0.000 0.940 97 K CB 0.328 32.862 32.500 0.057 0.000 1.019 97 K HN 0.671 nan 8.250 nan 0.000 0.475 98 I N 6.121 126.732 120.570 0.069 0.000 2.312 98 I HA 0.096 4.280 4.170 0.024 0.000 0.291 98 I C 0.317 176.455 176.117 0.035 0.000 1.031 98 I CA -0.755 60.575 61.300 0.050 0.000 1.293 98 I CB 0.995 39.032 38.000 0.061 0.000 1.403 98 I HN 0.451 nan 8.210 nan 0.000 0.484 99 K N 4.984 125.396 120.400 0.018 0.000 2.414 99 K HA 0.544 4.878 4.320 0.024 0.000 0.272 99 K C 0.394 176.999 176.600 0.008 0.000 0.993 99 K CA -0.029 56.265 56.287 0.011 0.000 0.964 99 K CB 0.713 33.213 32.500 -0.000 0.000 0.925 99 K HN 0.940 nan 8.250 nan 0.000 0.487 100 G N -0.885 107.923 108.800 0.013 0.000 2.369 100 G HA2 0.184 4.158 3.960 0.024 0.000 0.307 100 G HA3 0.184 4.158 3.960 0.024 0.000 0.307 100 G C -1.851 173.073 174.900 0.039 0.000 1.327 100 G CA -0.829 44.283 45.100 0.019 0.000 0.963 100 G HN 0.437 nan 8.290 nan 0.000 0.590 101 V N 0.912 120.866 119.914 0.066 0.000 2.932 101 V HA 0.668 4.802 4.120 0.024 0.000 0.307 101 V C -2.328 173.807 176.094 0.068 0.000 1.147 101 V CA -1.364 60.974 62.300 0.063 0.000 0.951 101 V CB 2.929 34.799 31.823 0.078 0.000 1.031 101 V HN 0.668 nan 8.190 nan 0.000 0.426 102 P HA 0.098 nan 4.420 nan 0.000 0.268 102 P C -0.527 176.757 177.300 -0.027 0.000 1.204 102 P CA -0.166 62.920 63.100 -0.023 0.000 0.768 102 P CB 0.355 32.012 31.700 -0.072 0.000 0.842 103 L N 4.684 125.895 121.223 -0.021 0.000 2.382 103 L HA 0.141 4.495 4.340 0.024 0.000 0.259 103 L C 0.393 177.243 176.870 -0.034 0.000 1.291 103 L CA 0.494 55.290 54.840 -0.074 0.000 1.176 103 L CB -1.541 40.504 42.059 -0.023 0.000 1.373 103 L HN 0.242 nan 8.230 nan 0.000 0.426 104 T N 4.315 118.813 114.554 -0.094 0.000 2.900 104 T HA 0.153 4.518 4.350 0.024 0.000 0.307 104 T C -1.511 173.164 174.700 -0.042 0.000 1.065 104 T CA -1.013 61.033 62.100 -0.090 0.000 1.105 104 T CB 1.190 69.996 68.868 -0.102 0.000 0.979 104 T HN 0.376 nan 8.240 nan 0.000 0.544 105 P HA -0.035 nan 4.420 nan 0.000 0.218 105 P C 1.493 178.742 177.300 -0.086 0.000 1.149 105 P CA 0.314 63.420 63.100 0.010 0.000 0.817 105 P CB 0.080 31.770 31.700 -0.017 0.000 0.785 106 L N -0.715 120.453 121.223 -0.092 0.000 1.994 106 L HA -0.128 4.226 4.340 0.024 0.000 0.208 106 L C 2.134 178.924 176.870 -0.133 0.000 1.071 106 L CA 1.741 56.522 54.840 -0.098 0.000 0.745 106 L CB -1.610 40.401 42.059 -0.079 0.000 0.892 106 L HN -0.133 nan 8.230 nan 0.000 0.431 107 L N -0.719 120.408 121.223 -0.159 0.000 1.990 107 L HA -0.222 4.133 4.340 0.024 0.000 0.213 107 L C 2.415 179.098 176.870 -0.311 0.000 1.072 107 L CA 2.135 56.839 54.840 -0.227 0.000 0.755 107 L CB -1.123 40.776 42.059 -0.266 0.000 0.889 107 L HN 0.447 nan 8.230 nan 0.000 0.432 108 L N 0.044 121.060 121.223 -0.343 0.000 1.990 108 L HA -0.277 4.078 4.340 0.024 0.000 0.213 108 L C 2.262 178.937 176.870 -0.326 0.000 1.072 108 L CA 2.423 57.002 54.840 -0.436 0.000 0.755 108 L CB -1.218 40.495 42.059 -0.575 0.000 0.889 108 L HN 0.536 nan 8.230 nan 0.000 0.432 109 N N -0.699 117.856 118.700 -0.241 0.000 2.381 109 N HA -0.166 4.588 4.740 0.024 0.000 0.182 109 N C 1.323 176.757 175.510 -0.127 0.000 1.025 109 N CA 1.036 53.986 53.050 -0.167 0.000 0.888 109 N CB -0.187 38.227 38.487 -0.121 0.000 0.965 109 N HN 0.428 nan 8.380 nan 0.000 0.438 110 N N -0.362 118.257 118.700 -0.134 0.000 2.467 110 N HA 0.014 4.769 4.740 0.024 0.000 0.184 110 N C -0.558 174.894 175.510 -0.096 0.000 1.106 110 N CA 0.129 53.118 53.050 -0.101 0.000 0.892 110 N CB -0.002 38.429 38.487 -0.094 0.000 0.969 110 N HN 0.194 nan 8.380 nan 0.000 0.454 111 L N 1.489 122.635 121.223 -0.129 0.000 2.436 111 L HA 0.317 4.671 4.340 0.024 0.000 0.265 111 L C -1.785 175.052 176.870 -0.054 0.000 1.168 111 L CA -1.968 52.813 54.840 -0.099 0.000 0.815 111 L CB -0.105 41.863 42.059 -0.152 0.000 1.109 111 L HN -0.078 nan 8.230 nan 0.000 0.462 112 P HA 0.010 nan 4.420 nan 0.000 0.267 112 P C 0.325 177.624 177.300 -0.002 0.000 1.201 112 P CA -0.188 62.908 63.100 -0.005 0.000 0.775 112 P CB 0.519 32.226 31.700 0.011 0.000 0.854 113 K N 1.925 122.328 120.400 0.005 0.000 2.097 113 K HA -0.188 4.146 4.320 0.024 0.000 0.206 113 K C 1.903 178.522 176.600 0.032 0.000 1.049 113 K CA 1.918 58.214 56.287 0.016 0.000 0.933 113 K CB -0.349 32.162 32.500 0.018 0.000 0.717 113 K HN 0.636 nan 8.250 nan 0.000 0.442 114 Q N -0.853 118.965 119.800 0.031 0.000 2.119 114 Q HA -0.023 4.332 4.340 0.024 0.000 0.201 114 Q C 1.984 178.011 176.000 0.045 0.000 0.972 114 Q CA 1.809 57.635 55.803 0.038 0.000 0.847 114 Q CB -0.388 28.369 28.738 0.032 0.000 0.903 114 Q HN -0.083 nan 8.270 nan 0.000 0.433 115 S N 0.467 116.194 115.700 0.046 0.000 2.423 115 S HA -0.108 4.376 4.470 0.024 0.000 0.231 115 S C 1.845 176.484 174.600 0.065 0.000 1.014 115 S CA 1.115 59.356 58.200 0.069 0.000 0.965 115 S CB -0.089 63.163 63.200 0.086 0.000 0.785 115 S HN 0.440 nan 8.310 nan 0.000 0.495 116 Q N 0.769 120.591 119.800 0.038 0.000 2.083 116 Q HA -0.034 4.320 4.340 0.024 0.000 0.198 116 Q C 1.783 177.877 176.000 0.157 0.000 0.969 116 Q CA 1.090 56.923 55.803 0.050 0.000 0.838 116 Q CB -0.274 28.475 28.738 0.019 0.000 0.900 116 Q HN 0.636 nan 8.270 nan 0.000 0.436 117 N N 0.262 119.024 118.700 0.104 0.000 2.142 117 N HA -0.195 4.559 4.740 0.024 0.000 0.186 117 N C 1.840 177.354 175.510 0.007 0.000 1.023 117 N CA 0.647 53.746 53.050 0.082 0.000 0.852 117 N CB 0.019 38.555 38.487 0.081 0.000 0.998 117 N HN 0.070 nan 8.380 nan 0.000 0.424 118 Q N 1.252 121.066 119.800 0.023 0.000 2.170 118 Q HA 0.009 4.364 4.340 0.024 0.000 0.203 118 Q C 1.832 177.838 176.000 0.009 0.000 0.976 118 Q CA 1.457 57.257 55.803 -0.004 0.000 0.858 118 Q CB -0.259 28.494 28.738 0.026 0.000 0.907 118 Q HN 0.359 nan 8.270 nan 0.000 0.433 119 A N 0.237 123.107 122.820 0.085 0.000 1.858 119 A HA -0.057 4.278 4.320 0.024 0.000 0.216 119 A C 2.305 179.950 177.584 0.101 0.000 1.190 119 A CA 1.915 54.033 52.037 0.135 0.000 0.617 119 A CB -1.286 17.820 19.000 0.177 0.000 0.827 119 A HN 0.494 nan 8.150 nan 0.000 0.443 120 A N -0.264 122.591 122.820 0.058 0.000 1.917 120 A HA -0.234 4.100 4.320 0.024 0.000 0.219 120 A C 2.142 179.585 177.584 -0.235 0.000 1.182 120 A CA 2.238 54.128 52.037 -0.244 0.000 0.633 120 A CB -0.511 18.223 19.000 -0.444 0.000 0.819 120 A HN 0.583 nan 8.150 nan 0.000 0.448 121 K N -0.631 119.534 120.400 -0.392 0.000 2.026 121 K HA -0.205 4.130 4.320 0.024 0.000 0.208 121 K C 1.377 177.909 176.600 -0.113 0.000 1.048 121 K CA 1.777 57.773 56.287 -0.485 0.000 0.929 121 K CB -0.216 31.980 32.500 -0.505 0.000 0.713 121 K HN 0.378 nan 8.250 nan 0.000 0.439 122 D N 0.547 120.925 120.400 -0.035 0.000 2.178 122 D HA -0.136 4.518 4.640 0.024 0.000 0.202 122 D C 1.823 178.203 176.300 0.133 0.000 0.974 122 D CA 0.632 54.666 54.000 0.055 0.000 0.841 122 D CB -0.023 40.809 40.800 0.054 0.000 0.953 122 D HN 0.113 nan 8.370 nan 0.000 0.478 123 L N 0.973 122.271 121.223 0.125 0.000 2.027 123 L HA -0.010 4.345 4.340 0.024 0.000 0.206 123 L C 2.424 179.439 176.870 0.242 0.000 1.074 123 L CA 1.176 56.145 54.840 0.216 0.000 0.745 123 L CB -1.443 40.734 42.059 0.197 0.000 0.898 123 L HN -0.056 nan 8.230 nan 0.000 0.433 124 A N -0.568 122.364 122.820 0.187 0.000 1.892 124 A HA -0.277 4.057 4.320 0.024 0.000 0.218 124 A C 2.555 180.314 177.584 0.292 0.000 1.188 124 A CA 2.039 54.248 52.037 0.288 0.000 0.631 124 A CB -0.597 18.577 19.000 0.290 0.000 0.822 124 A HN 0.388 nan 8.150 nan 0.000 0.447 125 R N -1.764 118.853 120.500 0.195 0.000 2.075 125 R HA -0.140 4.215 4.340 0.024 0.000 0.232 125 R C 2.044 178.422 176.300 0.130 0.000 1.126 125 R CA 1.773 57.957 56.100 0.140 0.000 0.963 125 R CB -0.465 29.898 30.300 0.105 0.000 0.858 125 R HN 0.527 nan 8.270 nan 0.000 0.435 126 F N 1.337 121.312 119.950 0.042 0.000 2.102 126 F HA -0.174 4.367 4.527 0.023 0.000 0.298 126 F C 1.876 177.619 175.800 -0.094 0.000 1.105 126 F CA 1.516 59.523 58.000 0.011 0.000 1.239 126 F CB -0.177 38.863 39.000 0.068 0.000 0.991 126 F HN -0.014 nan 8.300 nan 0.000 0.474 127 L N -0.714 120.495 121.223 -0.024 0.000 2.109 127 L HA -0.178 4.176 4.340 0.024 0.000 0.207 127 L C 2.760 179.445 176.870 -0.309 0.000 1.086 127 L CA 1.294 55.865 54.840 -0.447 0.000 0.760 127 L CB -0.921 40.816 42.059 -0.537 0.000 0.910 127 L HN 0.265 nan 8.230 nan 0.000 0.437 128 S N -0.307 115.453 115.700 0.100 0.000 2.370 128 S HA -0.202 4.282 4.470 0.024 0.000 0.226 128 S C 1.911 176.461 174.600 -0.084 0.000 1.033 128 S CA 1.384 59.599 58.200 0.024 0.000 1.011 128 S CB -0.071 63.100 63.200 -0.048 0.000 0.852 128 S HN 0.379 nan 8.310 nan 0.000 0.457 129 E N 0.625 120.734 120.200 -0.152 0.000 2.028 129 E HA -0.083 4.281 4.350 0.024 0.000 0.190 129 E C 2.171 178.637 176.600 -0.224 0.000 0.984 129 E CA 1.015 57.309 56.400 -0.177 0.000 0.800 129 E CB -0.678 28.901 29.700 -0.202 0.000 0.758 129 E HN 0.481 nan 8.360 nan 0.000 0.448 130 L N 1.405 122.375 121.223 -0.422 0.000 2.021 130 L HA -0.234 4.120 4.340 0.024 0.000 0.215 130 L C 1.938 178.752 176.870 -0.093 0.000 1.074 130 L CA 2.028 56.652 54.840 -0.361 0.000 0.760 130 L CB -0.736 40.988 42.059 -0.559 0.000 0.889 130 L HN 0.222 nan 8.230 nan 0.000 0.433 131 H N -2.147 116.873 119.070 -0.083 0.000 2.555 131 H HA 0.092 4.662 4.556 0.024 0.000 0.269 131 H C 1.599 176.908 175.328 -0.032 0.000 0.988 131 H CA 0.431 56.468 56.048 -0.020 0.000 1.178 131 H CB 0.275 30.095 29.762 0.097 0.000 1.373 131 H HN 0.342 nan 8.280 nan 0.000 0.588 132 S N 0.261 115.990 115.700 0.049 0.000 2.524 132 S HA 0.133 4.617 4.470 0.024 0.000 0.215 132 S C 0.725 175.317 174.600 -0.014 0.000 0.986 132 S CA -0.204 57.996 58.200 -0.001 0.000 0.911 132 S CB 0.489 63.669 63.200 -0.034 0.000 0.805 132 S HN 0.208 nan 8.310 nan 0.000 0.501 133 I N 3.416 123.976 120.570 -0.016 0.000 2.668 133 I HA -0.021 4.163 4.170 0.024 0.000 0.285 133 I C 0.655 176.768 176.117 -0.007 0.000 1.168 133 I CA -0.188 61.109 61.300 -0.005 0.000 1.424 133 I CB 0.209 38.215 38.000 0.010 0.000 1.377 133 I HN 0.142 nan 8.210 nan 0.000 0.560 134 N N 5.993 124.710 118.700 0.027 0.000 2.447 134 N HA -0.051 4.703 4.740 0.024 0.000 0.263 134 N C 0.320 175.866 175.510 0.060 0.000 1.226 134 N CA 0.302 53.375 53.050 0.038 0.000 0.906 134 N CB 0.848 39.368 38.487 0.055 0.000 1.060 134 N HN 0.480 nan 8.380 nan 0.000 0.468 135 I N 2.554 123.117 120.570 -0.013 0.000 3.956 135 I HA 0.076 4.260 4.170 0.024 0.000 0.333 135 I C 1.695 177.892 176.117 0.133 0.000 1.302 135 I CA 0.378 61.605 61.300 -0.122 0.000 1.122 135 I CB -0.147 37.711 38.000 -0.237 0.000 1.013 135 I HN 0.488 nan 8.210 nan 0.000 0.405 136 S N 0.476 116.266 115.700 0.149 0.000 2.374 136 S HA -0.148 4.336 4.470 0.024 0.000 0.227 136 S C 1.915 176.627 174.600 0.187 0.000 1.037 136 S CA 1.544 59.828 58.200 0.139 0.000 1.024 136 S CB -0.601 62.655 63.200 0.095 0.000 0.861 136 S HN 0.613 nan 8.310 nan 0.000 0.456 137 G N -0.187 108.762 108.800 0.249 0.000 2.985 137 G HA2 0.243 4.217 3.960 0.024 0.000 0.209 137 G HA3 0.243 4.217 3.960 0.024 0.000 0.209 137 G C 0.101 175.089 174.900 0.147 0.000 1.165 137 G CA -0.493 44.702 45.100 0.157 0.000 0.776 137 G HN 0.362 nan 8.290 nan 0.000 0.541 138 F N 1.310 121.285 119.950 0.041 0.000 2.484 138 F HA 0.298 4.839 4.527 0.024 0.000 0.360 138 F C 1.212 177.043 175.800 0.053 0.000 1.101 138 F CA -0.488 57.542 58.000 0.050 0.000 1.251 138 F CB 1.047 40.082 39.000 0.058 0.000 1.132 138 F HN -0.173 nan 8.300 nan 0.000 0.570 139 K N 0.738 121.242 120.400 0.173 0.000 2.140 139 K HA 0.104 4.438 4.320 0.024 0.000 0.237 139 K C 1.252 177.946 176.600 0.155 0.000 1.045 139 K CA 0.196 56.562 56.287 0.132 0.000 0.896 139 K CB 0.707 33.261 32.500 0.090 0.000 1.122 139 K HN 0.686 nan 8.250 nan 0.000 0.503 140 S N 0.071 115.842 115.700 0.118 0.000 2.406 140 S HA -0.173 4.311 4.470 0.024 0.000 0.228 140 S C 1.531 176.204 174.600 0.122 0.000 1.020 140 S CA 1.559 59.826 58.200 0.112 0.000 0.965 140 S CB -0.727 62.524 63.200 0.085 0.000 0.798 140 S HN 0.756 nan 8.310 nan 0.000 0.488 141 N N 1.641 120.412 118.700 0.119 0.000 2.417 141 N HA -0.084 4.671 4.740 0.024 0.000 0.187 141 N C 1.526 177.129 175.510 0.155 0.000 1.027 141 N CA 1.419 54.544 53.050 0.125 0.000 0.891 141 N CB -0.604 37.955 38.487 0.119 0.000 0.956 141 N HN 0.484 nan 8.380 nan 0.000 0.442 142 L N -0.019 121.313 121.223 0.182 0.000 2.554 142 L HA 0.267 4.621 4.340 0.024 0.000 0.225 142 L C 0.094 177.078 176.870 0.190 0.000 1.104 142 L CA -0.336 54.635 54.840 0.218 0.000 0.866 142 L CB 0.294 42.547 42.059 0.323 0.000 1.047 142 L HN 0.044 nan 8.230 nan 0.000 0.468 143 V N 0.880 120.893 119.914 0.165 0.000 2.785 143 V HA 0.152 4.286 4.120 0.024 0.000 0.300 143 V C -0.054 176.131 176.094 0.150 0.000 1.062 143 V CA -0.363 62.023 62.300 0.143 0.000 1.029 143 V CB 2.298 34.197 31.823 0.125 0.000 1.024 143 V HN 0.055 nan 8.190 nan 0.000 0.477 144 L N 2.996 124.320 121.223 0.168 0.000 2.356 144 L HA 0.423 4.777 4.340 0.024 0.000 0.264 144 L C -0.272 176.747 176.870 0.249 0.000 1.029 144 L CA -0.371 54.591 54.840 0.203 0.000 0.897 144 L CB 0.957 43.141 42.059 0.208 0.000 1.256 144 L HN 0.656 nan 8.230 nan 0.000 0.444 145 D N 2.666 123.191 120.400 0.207 0.000 2.348 145 D HA -0.082 4.572 4.640 0.024 0.000 0.259 145 D C 0.827 177.297 176.300 0.285 0.000 1.296 145 D CA 0.180 54.307 54.000 0.212 0.000 0.931 145 D CB 0.592 41.465 40.800 0.122 0.000 1.067 145 D HN 0.396 nan 8.370 nan 0.000 0.503 146 F N 4.519 124.608 119.950 0.232 0.000 2.146 146 F HA -0.051 4.491 4.527 0.024 0.000 0.298 146 F C 2.282 178.261 175.800 0.298 0.000 1.096 146 F CA 1.213 59.375 58.000 0.271 0.000 1.275 146 F CB -0.016 39.195 39.000 0.351 0.000 1.008 146 F HN 0.409 nan 8.300 nan 0.000 0.480 147 R N 0.192 120.855 120.500 0.271 0.000 2.115 147 R HA -0.206 4.148 4.340 0.024 0.000 0.230 147 R C 2.183 178.418 176.300 -0.108 0.000 1.111 147 R CA 1.754 57.798 56.100 -0.092 0.000 0.976 147 R CB -0.383 29.641 30.300 -0.460 0.000 0.870 147 R HN 0.340 nan 8.270 nan 0.000 0.445 148 E N 1.131 121.313 120.200 -0.029 0.000 2.072 148 E HA -0.236 4.128 4.350 0.024 0.000 0.191 148 E C 1.832 178.418 176.600 -0.022 0.000 0.985 148 E CA 1.889 58.275 56.400 -0.023 0.000 0.801 148 E CB -0.060 29.650 29.700 0.017 0.000 0.750 148 E HN 0.365 nan 8.360 nan 0.000 0.452 149 K N 0.479 120.873 120.400 -0.010 0.000 2.032 149 K HA -0.155 4.179 4.320 0.024 0.000 0.209 149 K C 1.916 178.474 176.600 -0.069 0.000 1.048 149 K CA 2.016 58.294 56.287 -0.015 0.000 0.927 149 K CB -0.439 32.074 32.500 0.022 0.000 0.712 149 K HN 0.173 nan 8.250 nan 0.000 0.441 150 I N 1.825 122.274 120.570 -0.202 0.000 2.226 150 I HA -0.214 3.970 4.170 0.024 0.000 0.245 150 I C 1.804 177.931 176.117 0.017 0.000 1.100 150 I CA 1.248 62.475 61.300 -0.121 0.000 1.374 150 I CB -1.514 36.329 38.000 -0.263 0.000 1.057 150 I HN 0.327 nan 8.210 nan 0.000 0.413 151 N N 0.888 119.555 118.700 -0.054 0.000 2.120 151 N HA -0.213 4.541 4.740 0.024 0.000 0.188 151 N C 1.870 177.337 175.510 -0.072 0.000 1.024 151 N CA 1.271 54.280 53.050 -0.068 0.000 0.852 151 N CB -0.171 38.269 38.487 -0.079 0.000 1.003 151 N HN 0.463 nan 8.380 nan 0.000 0.424 152 E N 0.066 120.241 120.200 -0.042 0.000 2.158 152 E HA -0.091 4.273 4.350 0.024 0.000 0.191 152 E C 0.798 177.375 176.600 -0.039 0.000 0.982 152 E CA 0.554 56.932 56.400 -0.036 0.000 0.823 152 E CB 0.201 29.896 29.700 -0.009 0.000 0.766 152 E HN 0.231 nan 8.360 nan 0.000 0.468 153 D N 0.190 120.592 120.400 0.004 0.000 2.084 153 D HA -0.202 4.453 4.640 0.024 0.000 0.194 153 D C 1.520 177.732 176.300 -0.146 0.000 0.990 153 D CA 0.975 54.992 54.000 0.029 0.000 0.826 153 D CB -0.565 40.388 40.800 0.254 0.000 0.971 153 D HN 0.205 nan 8.370 nan 0.000 0.453 154 N N 0.130 118.623 118.700 -0.345 0.000 2.258 154 N HA -0.205 4.549 4.740 0.024 0.000 0.187 154 N C 1.387 176.639 175.510 -0.429 0.000 1.012 154 N CA 0.915 53.455 53.050 -0.850 0.000 0.870 154 N CB 0.154 38.182 38.487 -0.765 0.000 0.977 154 N HN 0.104 nan 8.380 nan 0.000 0.434 155 K N 0.387 120.647 120.400 -0.233 0.000 2.098 155 K HA 0.013 4.348 4.320 0.024 0.000 0.203 155 K C 1.941 178.473 176.600 -0.114 0.000 1.051 155 K CA 0.754 56.951 56.287 -0.149 0.000 0.957 155 K CB 0.110 32.550 32.500 -0.099 0.000 0.738 155 K HN 0.106 nan 8.250 nan 0.000 0.447 156 K N 1.116 121.458 120.400 -0.097 0.000 2.032 156 K HA -0.156 4.178 4.320 0.024 0.000 0.209 156 K C 2.314 178.883 176.600 -0.053 0.000 1.048 156 K CA 1.757 58.006 56.287 -0.063 0.000 0.927 156 K CB -0.367 32.100 32.500 -0.055 0.000 0.712 156 K HN 0.273 nan 8.250 nan 0.000 0.441 157 I N -0.533 119.994 120.570 -0.071 0.000 2.439 157 I HA -0.181 4.004 4.170 0.024 0.000 0.251 157 I C 2.134 178.235 176.117 -0.026 0.000 1.139 157 I CA 1.341 62.631 61.300 -0.016 0.000 1.438 157 I CB -0.026 38.011 38.000 0.061 0.000 1.085 157 I HN -0.025 nan 8.210 nan 0.000 0.427 158 K N 1.084 121.429 120.400 -0.091 0.000 2.057 158 K HA -0.205 4.129 4.320 0.024 0.000 0.207 158 K C 2.456 179.036 176.600 -0.032 0.000 1.049 158 K CA 1.785 58.032 56.287 -0.067 0.000 0.931 158 K CB -0.077 32.362 32.500 -0.102 0.000 0.714 158 K HN 0.302 nan 8.250 nan 0.000 0.440 159 K N 0.635 121.015 120.400 -0.034 0.000 2.057 159 K HA -0.073 4.262 4.320 0.024 0.000 0.206 159 K C 2.149 178.753 176.600 0.007 0.000 1.050 159 K CA 0.754 57.031 56.287 -0.017 0.000 0.935 159 K CB -0.330 32.156 32.500 -0.023 0.000 0.715 159 K HN 0.060 nan 8.250 nan 0.000 0.439 160 L N 0.758 121.995 121.223 0.024 0.000 2.044 160 L HA 0.174 4.528 4.340 0.024 0.000 0.205 160 L C 2.347 179.265 176.870 0.079 0.000 1.075 160 L CA 1.685 56.568 54.840 0.072 0.000 0.747 160 L CB -0.993 41.140 42.059 0.123 0.000 0.903 160 L HN 0.246 nan 8.230 nan 0.000 0.435 161 L N -0.486 120.766 121.223 0.049 0.000 2.552 161 L HA -0.040 4.314 4.340 0.024 0.000 0.227 161 L C 2.354 179.239 176.870 0.025 0.000 1.146 161 L CA 0.589 55.449 54.840 0.033 0.000 0.858 161 L CB -0.554 41.523 42.059 0.030 0.000 0.969 161 L HN 0.326 nan 8.230 nan 0.000 0.451 162 S N -0.111 115.601 115.700 0.021 0.000 2.447 162 S HA -0.134 4.351 4.470 0.024 0.000 0.233 162 S C 1.828 176.438 174.600 0.017 0.000 1.006 162 S CA 0.597 58.805 58.200 0.013 0.000 0.957 162 S CB -0.205 62.998 63.200 0.005 0.000 0.773 162 S HN 0.473 nan 8.310 nan 0.000 0.507 163 R N 0.211 120.728 120.500 0.028 0.000 2.427 163 R HA 0.314 4.668 4.340 0.024 0.000 0.262 163 R C 0.730 177.052 176.300 0.037 0.000 0.943 163 R CA 0.139 56.258 56.100 0.031 0.000 1.081 163 R CB 0.252 30.574 30.300 0.036 0.000 1.166 163 R HN 0.437 nan 8.270 nan 0.000 0.534 164 E N -0.411 119.807 120.200 0.030 0.000 2.576 164 E HA 0.155 4.519 4.350 0.024 0.000 0.214 164 E C -0.478 176.121 176.600 -0.002 0.000 0.859 164 E CA 0.151 56.562 56.400 0.020 0.000 1.399 164 E CB 0.897 30.608 29.700 0.018 0.000 1.374 164 E HN -0.028 nan 8.360 nan 0.000 0.718 165 L N 1.430 122.654 121.223 0.001 0.000 2.401 165 L HA 0.335 4.689 4.340 0.024 0.000 0.266 165 L C -0.179 176.694 176.870 0.005 0.000 0.991 165 L CA -0.578 54.261 54.840 -0.002 0.000 0.818 165 L CB 1.946 44.005 42.059 0.000 0.000 1.321 165 L HN -0.306 nan 8.230 nan 0.000 0.413 166 K N 0.847 121.249 120.400 0.003 0.000 2.098 166 K HA 0.395 4.729 4.320 0.024 0.000 0.244 166 K C 1.088 177.693 176.600 0.010 0.000 1.014 166 K CA 0.260 56.550 56.287 0.006 0.000 0.917 166 K CB 0.840 33.342 32.500 0.003 0.000 1.072 166 K HN 0.766 nan 8.250 nan 0.000 0.477 167 G N 2.068 110.874 108.800 0.010 0.000 2.574 167 G HA2 -0.236 3.738 3.960 0.024 0.000 0.220 167 G HA3 -0.236 3.738 3.960 0.024 0.000 0.220 167 G C -1.117 173.794 174.900 0.018 0.000 1.173 167 G CA 0.831 45.939 45.100 0.013 0.000 0.772 167 G HN 0.453 nan 8.290 nan 0.000 0.585 168 P HA -0.075 nan 4.420 nan 0.000 0.215 168 P C 1.686 178.998 177.300 0.020 0.000 1.153 168 P CA 1.400 64.510 63.100 0.016 0.000 0.853 168 P CB -0.072 31.635 31.700 0.011 0.000 0.788 169 Q N -2.101 117.709 119.800 0.016 0.000 2.378 169 Q HA 0.027 4.381 4.340 0.024 0.000 0.205 169 Q C 1.934 177.955 176.000 0.035 0.000 0.954 169 Q CA 0.828 56.641 55.803 0.017 0.000 0.901 169 Q CB -0.543 28.196 28.738 0.001 0.000 0.981 169 Q HN 0.185 nan 8.270 nan 0.000 0.483 170 M N 0.062 119.685 119.600 0.038 0.000 2.435 170 M HA 0.053 4.547 4.480 0.024 0.000 0.265 170 M C 1.591 177.933 176.300 0.070 0.000 1.104 170 M CA 1.341 56.674 55.300 0.054 0.000 1.140 170 M CB 0.229 32.851 32.600 0.037 0.000 1.372 170 M HN -0.085 nan 8.290 nan 0.000 0.456 171 K N -0.112 120.323 120.400 0.058 0.000 2.148 171 K HA -0.033 4.301 4.320 0.024 0.000 0.204 171 K C 1.755 178.409 176.600 0.091 0.000 1.050 171 K CA 1.224 57.550 56.287 0.064 0.000 0.942 171 K CB -0.126 32.403 32.500 0.047 0.000 0.724 171 K HN 0.417 nan 8.250 nan 0.000 0.446 172 A N 0.910 123.784 122.820 0.089 0.000 1.940 172 A HA -0.147 4.187 4.320 0.024 0.000 0.219 172 A C 2.167 179.859 177.584 0.179 0.000 1.176 172 A CA 1.915 54.016 52.037 0.106 0.000 0.631 172 A CB -0.688 18.353 19.000 0.069 0.000 0.814 172 A HN 0.304 nan 8.150 nan 0.000 0.446 173 V N -0.750 119.294 119.914 0.216 0.000 2.379 173 V HA -0.128 4.006 4.120 0.024 0.000 0.243 173 V C 1.809 178.087 176.094 0.308 0.000 1.035 173 V CA 2.401 64.907 62.300 0.343 0.000 1.035 173 V CB -0.751 31.338 31.823 0.443 0.000 0.673 173 V HN 0.450 nan 8.190 nan 0.000 0.457 174 D N 0.727 121.242 120.400 0.192 0.000 2.149 174 D HA -0.220 4.434 4.640 0.024 0.000 0.194 174 D C 1.900 178.288 176.300 0.146 0.000 1.001 174 D CA 2.106 56.186 54.000 0.133 0.000 0.849 174 D CB -0.366 40.477 40.800 0.071 0.000 0.939 174 D HN 0.560 nan 8.370 nan 0.000 0.449 175 D N -0.683 119.806 120.400 0.149 0.000 2.178 175 D HA -0.128 4.526 4.640 0.024 0.000 0.201 175 D C 1.767 178.173 176.300 0.176 0.000 0.980 175 D CA 0.322 54.405 54.000 0.139 0.000 0.842 175 D CB -0.363 40.515 40.800 0.130 0.000 0.948 175 D HN 0.218 nan 8.370 nan 0.000 0.472 176 F N -0.041 119.940 119.950 0.051 0.000 2.206 176 F HA -0.114 4.421 4.527 0.014 0.000 0.298 176 F C 1.892 177.635 175.800 -0.095 0.000 1.090 176 F CA 0.952 58.939 58.000 -0.022 0.000 1.323 176 F CB -0.480 38.489 39.000 -0.052 0.000 1.028 176 F HN -0.086 nan 8.300 nan 0.000 0.492 177 Y N 0.154 120.317 120.300 -0.229 0.000 2.293 177 Y HA -0.108 4.453 4.550 0.018 0.000 0.291 177 Y C 2.797 178.570 175.900 -0.211 0.000 1.137 177 Y CA 1.682 59.592 58.100 -0.316 0.000 1.202 177 Y CB -0.426 37.916 38.460 -0.196 0.000 0.990 177 Y HN -0.037 nan 8.280 nan 0.000 0.537 178 R N 0.237 120.757 120.500 0.033 0.000 2.066 178 R HA -0.155 4.199 4.340 0.024 0.000 0.232 178 R C 1.609 177.907 176.300 -0.002 0.000 1.131 178 R CA 1.750 57.862 56.100 0.021 0.000 0.955 178 R CB -0.204 30.119 30.300 0.039 0.000 0.851 178 R HN 0.269 nan 8.270 nan 0.000 0.432 179 D N 0.572 120.960 120.400 -0.020 0.000 2.123 179 D HA -0.183 4.471 4.640 0.024 0.000 0.196 179 D C 1.901 178.201 176.300 -0.001 0.000 0.992 179 D CA 1.235 55.239 54.000 0.005 0.000 0.833 179 D CB -0.165 40.658 40.800 0.037 0.000 0.954 179 D HN 0.305 nan 8.370 nan 0.000 0.455 180 I N 0.472 120.935 120.570 -0.178 0.000 2.142 180 I HA -0.254 3.930 4.170 0.024 0.000 0.240 180 I C 2.340 178.561 176.117 0.173 0.000 1.078 180 I CA 0.837 62.037 61.300 -0.167 0.000 1.343 180 I CB -0.222 37.441 38.000 -0.562 0.000 1.046 180 I HN -0.029 nan 8.210 nan 0.000 0.405 181 L N 0.108 121.392 121.223 0.102 0.000 2.362 181 L HA -0.160 4.194 4.340 0.024 0.000 0.219 181 L C 1.990 178.948 176.870 0.147 0.000 1.134 181 L CA 1.109 56.027 54.840 0.130 0.000 0.807 181 L CB -0.416 41.633 42.059 -0.017 0.000 0.927 181 L HN 0.273 nan 8.230 nan 0.000 0.447 182 E N -0.807 119.481 120.200 0.147 0.000 2.474 182 E HA -0.012 4.352 4.350 0.024 0.000 0.194 182 E C 0.265 176.960 176.600 0.159 0.000 1.041 182 E CA -0.193 56.274 56.400 0.111 0.000 0.874 182 E CB 0.247 29.986 29.700 0.066 0.000 0.914 182 E HN 0.198 nan 8.360 nan 0.000 0.498 183 N N 1.507 120.367 118.700 0.268 0.000 2.485 183 N HA -0.003 4.751 4.740 0.024 0.000 0.243 183 N C 0.474 176.105 175.510 0.201 0.000 0.987 183 N CA 0.045 53.204 53.050 0.181 0.000 0.940 183 N CB 0.829 39.408 38.487 0.155 0.000 1.122 183 N HN -0.133 nan 8.380 nan 0.000 0.509 184 E N 2.881 123.160 120.200 0.132 0.000 2.268 184 E HA -0.096 4.268 4.350 0.024 0.000 0.195 184 E C 1.517 178.123 176.600 0.011 0.000 0.995 184 E CA 0.293 56.807 56.400 0.191 0.000 0.836 184 E CB 0.049 29.808 29.700 0.098 0.000 0.763 184 E HN 0.697 nan 8.360 nan 0.000 0.491 185 I N 0.469 120.907 120.570 -0.219 0.000 2.399 185 I HA -0.318 3.866 4.170 0.024 0.000 0.254 185 I C 1.323 177.209 176.117 -0.386 0.000 1.146 185 I CA 1.195 62.294 61.300 -0.334 0.000 1.412 185 I CB -0.016 37.715 38.000 -0.448 0.000 1.076 185 I HN 0.118 nan 8.210 nan 0.000 0.432 186 Y N -1.139 118.994 120.300 -0.278 0.000 2.519 186 Y HA -0.038 4.524 4.550 0.021 0.000 0.287 186 Y C 1.594 177.206 175.900 -0.479 0.000 1.128 186 Y CA 0.753 58.531 58.100 -0.536 0.000 1.282 186 Y CB -0.423 37.514 38.460 -0.871 0.000 1.027 186 Y HN 0.111 nan 8.280 nan 0.000 0.551 187 F N -1.116 119.028 119.950 0.323 0.000 2.740 187 F HA 0.258 4.798 4.527 0.021 0.000 0.304 187 F C 0.994 176.748 175.800 -0.076 0.000 1.098 187 F CA -0.415 57.715 58.000 0.217 0.000 1.258 187 F CB 0.421 39.510 39.000 0.148 0.000 1.061 187 F HN -0.378 nan 8.300 nan 0.000 0.598 188 K N 2.232 122.683 120.400 0.086 0.000 2.231 188 K HA 0.261 4.595 4.320 0.024 0.000 0.255 188 K C -1.513 175.017 176.600 -0.118 0.000 1.108 188 K CA -0.306 55.922 56.287 -0.098 0.000 0.997 188 K CB -0.036 32.429 32.500 -0.059 0.000 1.549 188 K HN 0.254 nan 8.250 nan 0.000 0.419 189 Y N -0.084 120.108 120.300 -0.180 0.000 2.615 189 Y HA 0.376 4.940 4.550 0.023 0.000 0.341 189 Y C -1.522 174.212 175.900 -0.278 0.000 1.089 189 Y CA -1.652 56.321 58.100 -0.213 0.000 1.049 189 Y CB 0.487 38.889 38.460 -0.097 0.000 1.296 189 Y HN 0.093 nan 8.280 nan 0.000 0.470 190 Y N 2.649 123.058 120.300 0.182 0.000 2.556 190 Y HA 0.454 5.019 4.550 0.025 0.000 0.352 190 Y C -2.272 173.745 175.900 0.196 0.000 1.006 190 Y CA -2.329 55.829 58.100 0.096 0.000 1.277 190 Y CB 0.247 38.733 38.460 0.043 0.000 1.136 190 Y HN 0.335 nan 8.280 nan 0.000 0.523 191 P HA 0.174 nan 4.420 nan 0.000 0.269 191 P C -0.564 176.817 177.300 0.136 0.000 1.209 191 P CA -0.257 63.023 63.100 0.299 0.000 0.776 191 P CB 0.678 32.481 31.700 0.172 0.000 0.876 192 C N 1.621 120.957 119.300 0.060 0.000 3.306 192 C HA 0.601 5.075 4.460 0.024 0.000 0.335 192 C C -0.919 174.031 174.990 -0.068 0.000 1.382 192 C CA -1.196 57.806 59.018 -0.027 0.000 1.254 192 C CB 0.133 27.863 27.740 -0.016 0.000 1.555 192 C HN 0.546 nan 8.230 nan 0.000 0.463 193 L N 2.892 124.052 121.223 -0.105 0.000 2.462 193 L HA 0.629 4.983 4.340 0.024 0.000 0.272 193 L C 0.122 177.033 176.870 0.068 0.000 1.166 193 L CA 0.352 55.144 54.840 -0.080 0.000 0.880 193 L CB 0.116 42.096 42.059 -0.132 0.000 1.142 193 L HN 0.782 nan 8.230 nan 0.000 0.473 194 I N 0.859 121.471 120.570 0.070 0.000 2.689 194 I HA 0.354 4.538 4.170 0.024 0.000 0.299 194 I C 0.814 177.005 176.117 0.124 0.000 1.059 194 I CA -0.825 60.545 61.300 0.117 0.000 1.055 194 I CB 1.612 39.627 38.000 0.025 0.000 1.243 194 I HN 0.656 nan 8.210 nan 0.000 0.425 195 H N 4.157 123.237 119.070 0.018 0.000 2.321 195 H HA -0.161 4.409 4.556 0.023 0.000 0.300 195 H C 1.029 176.350 175.328 -0.012 0.000 1.087 195 H CA 2.512 58.543 56.048 -0.029 0.000 1.319 195 H CB 0.304 30.021 29.762 -0.076 0.000 1.379 195 H HN 0.995 nan 8.280 nan 0.000 0.501 196 N N 0.322 119.121 118.700 0.164 0.000 2.936 196 N HA -0.212 4.542 4.740 0.024 0.000 0.236 196 N C -0.792 174.812 175.510 0.156 0.000 0.930 196 N CA 1.410 54.527 53.050 0.113 0.000 0.966 196 N CB -1.310 37.209 38.487 0.053 0.000 1.090 196 N HN 0.562 nan 8.380 nan 0.000 0.592 197 D N -0.923 119.682 120.400 0.342 0.000 3.007 197 D HA 0.171 4.825 4.640 0.024 0.000 0.363 197 D C -1.244 175.293 176.300 0.394 0.000 1.474 197 D CA -0.405 53.763 54.000 0.281 0.000 0.767 197 D CB -0.592 40.247 40.800 0.064 0.000 1.227 197 D HN 0.190 nan 8.370 nan 0.000 0.471 198 F N 2.300 122.312 119.950 0.104 0.000 2.462 198 F HA 0.408 4.949 4.527 0.023 0.000 0.354 198 F C 0.081 175.815 175.800 -0.111 0.000 1.192 198 F CA -0.310 57.564 58.000 -0.210 0.000 1.173 198 F CB -0.130 38.740 39.000 -0.217 0.000 1.402 198 F HN -0.001 nan 8.300 nan 0.000 0.595 199 S N 1.036 116.570 115.700 -0.277 0.000 2.671 199 S HA 0.329 4.813 4.470 0.024 0.000 0.277 199 S C 0.831 175.140 174.600 -0.484 0.000 1.165 199 S CA -0.206 57.780 58.200 -0.357 0.000 0.822 199 S CB 1.052 64.123 63.200 -0.215 0.000 1.150 199 S HN 0.437 nan 8.310 nan 0.000 0.479 200 S N 0.401 115.748 115.700 -0.588 0.000 2.380 200 S HA -0.236 4.248 4.470 0.024 0.000 0.229 200 S C 0.948 175.329 174.600 -0.365 0.000 1.043 200 S CA 2.030 59.929 58.200 -0.503 0.000 1.038 200 S CB -1.092 61.745 63.200 -0.604 0.000 0.872 200 S HN 0.737 nan 8.310 nan 0.000 0.456 201 D N 0.641 120.759 120.400 -0.470 0.000 2.378 201 D HA 0.032 4.686 4.640 0.024 0.000 0.227 201 D C 0.957 176.965 176.300 -0.487 0.000 1.012 201 D CA 0.651 54.374 54.000 -0.462 0.000 0.905 201 D CB -0.122 40.379 40.800 -0.498 0.000 0.895 201 D HN 0.632 nan 8.370 nan 0.000 0.532 202 H N -1.239 117.717 119.070 -0.190 0.000 2.893 202 H HA 0.298 4.868 4.556 0.023 0.000 0.270 202 H C 0.153 175.325 175.328 -0.259 0.000 1.095 202 H CA -0.156 55.780 56.048 -0.185 0.000 1.186 202 H CB 1.057 30.704 29.762 -0.191 0.000 1.562 202 H HN 0.103 nan 8.280 nan 0.000 0.536 203 I N 2.623 123.069 120.570 -0.205 0.000 2.328 203 I HA 0.160 4.344 4.170 0.024 0.000 0.287 203 I C -0.146 175.934 176.117 -0.062 0.000 1.012 203 I CA -0.283 60.900 61.300 -0.196 0.000 1.195 203 I CB 1.537 39.397 38.000 -0.234 0.000 1.350 203 I HN -0.160 nan 8.210 nan 0.000 0.464 204 L N 6.106 127.315 121.223 -0.023 0.000 2.375 204 L HA 0.481 4.835 4.340 0.024 0.000 0.271 204 L C -0.664 176.267 176.870 0.102 0.000 1.107 204 L CA -0.362 54.500 54.840 0.037 0.000 0.806 204 L CB 1.216 43.289 42.059 0.024 0.000 1.146 204 L HN 0.458 nan 8.230 nan 0.000 0.447 205 F N 1.685 121.608 119.950 -0.044 0.000 2.576 205 F HA 0.355 4.896 4.527 0.024 0.000 0.313 205 F C -0.678 175.104 175.800 -0.029 0.000 1.078 205 F CA -0.740 57.236 58.000 -0.041 0.000 0.921 205 F CB 1.884 40.853 39.000 -0.050 0.000 1.232 205 F HN 0.336 nan 8.300 nan 0.000 0.459 206 D N 3.003 122.974 120.400 -0.714 0.000 2.460 206 D HA 0.151 4.805 4.640 0.024 0.000 0.232 206 D C 0.858 176.880 176.300 -0.463 0.000 1.079 206 D CA -0.032 53.720 54.000 -0.413 0.000 0.864 206 D CB 1.608 42.213 40.800 -0.325 0.000 1.048 206 D HN 0.728 nan 8.370 nan 0.000 0.523 207 T N 0.927 115.449 114.554 -0.054 0.000 2.951 207 T HA -0.130 4.234 4.350 0.024 0.000 0.268 207 T C 1.492 176.210 174.700 0.030 0.000 1.073 207 T CA 0.698 62.881 62.100 0.138 0.000 1.134 207 T CB 0.190 69.175 68.868 0.196 0.000 0.884 207 T HN 0.218 nan 8.240 nan 0.000 0.479 208 E N 1.686 121.871 120.200 -0.025 0.000 2.051 208 E HA -0.018 4.346 4.350 0.024 0.000 0.192 208 E C 2.161 178.731 176.600 -0.051 0.000 0.991 208 E CA 1.275 57.659 56.400 -0.027 0.000 0.799 208 E CB -0.162 29.520 29.700 -0.031 0.000 0.748 208 E HN 0.534 nan 8.360 nan 0.000 0.449 209 K N -0.570 119.764 120.400 -0.111 0.000 2.361 209 K HA 0.044 4.378 4.320 0.024 0.000 0.196 209 K C 0.012 176.531 176.600 -0.136 0.000 1.039 209 K CA 0.464 56.678 56.287 -0.122 0.000 1.001 209 K CB 0.208 32.615 32.500 -0.155 0.000 0.795 209 K HN 0.064 nan 8.250 nan 0.000 0.495 210 N N 1.289 119.881 118.700 -0.180 0.000 2.740 210 N HA -0.141 4.613 4.740 0.024 0.000 0.248 210 N C -1.544 173.832 175.510 -0.224 0.000 1.062 210 N CA 1.416 54.422 53.050 -0.074 0.000 0.704 210 N CB -1.073 37.484 38.487 0.117 0.000 0.968 210 N HN 0.416 nan 8.380 nan 0.000 0.547 211 T N -3.108 111.024 114.554 -0.702 0.000 2.916 211 T HA 0.636 5.000 4.350 0.024 0.000 0.305 211 T C 0.283 174.614 174.700 -0.616 0.000 1.119 211 T CA -0.943 60.901 62.100 -0.427 0.000 1.008 211 T CB 1.499 70.249 68.868 -0.197 0.000 1.129 211 T HN 0.147 nan 8.240 nan 0.000 0.480 212 I N 1.807 122.282 120.570 -0.159 0.000 2.775 212 I HA 0.147 4.332 4.170 0.024 0.000 0.290 212 I C 1.413 177.465 176.117 -0.108 0.000 1.203 212 I CA -0.063 61.211 61.300 -0.043 0.000 1.433 212 I CB 0.473 38.514 38.000 0.067 0.000 1.354 212 I HN 1.075 nan 8.210 nan 0.000 0.579 213 C N 2.394 121.640 119.300 -0.091 0.000 3.722 213 C HA 0.723 5.197 4.460 0.024 0.000 0.279 213 C C 0.340 175.314 174.990 -0.027 0.000 1.819 213 C CA -0.083 58.890 59.018 -0.075 0.000 1.744 213 C CB -0.785 26.886 27.740 -0.115 0.000 3.247 213 C HN 0.943 nan 8.230 nan 0.000 0.549 214 G N 0.717 109.504 108.800 -0.022 0.000 2.519 214 G HA2 0.580 4.554 3.960 0.024 0.000 0.292 214 G HA3 0.580 4.554 3.960 0.024 0.000 0.292 214 G C -1.977 172.901 174.900 -0.036 0.000 1.507 214 G CA -0.284 44.818 45.100 0.004 0.000 0.806 214 G HN 0.100 nan 8.290 nan 0.000 0.523 215 I N 1.333 121.912 120.570 0.016 0.000 2.569 215 I HA 0.583 4.768 4.170 0.024 0.000 0.290 215 I C 0.125 176.389 176.117 0.244 0.000 1.088 215 I CA -0.855 60.441 61.300 -0.006 0.000 1.047 215 I CB 1.361 39.243 38.000 -0.196 0.000 1.237 215 I HN 0.796 nan 8.210 nan 0.000 0.421 216 I N 1.393 122.066 120.570 0.173 0.000 3.239 216 I HA 0.678 4.862 4.170 0.024 0.000 0.314 216 I C -1.121 175.082 176.117 0.143 0.000 1.126 216 I CA -0.717 60.733 61.300 0.250 0.000 0.973 216 I CB 2.325 40.409 38.000 0.140 0.000 1.252 216 I HN 0.438 nan 8.210 nan 0.000 0.463 217 D N 1.814 122.271 120.400 0.096 0.000 3.729 217 D HA -0.192 4.462 4.640 0.024 0.000 0.242 217 D C -0.522 175.604 176.300 -0.290 0.000 1.091 217 D CA 0.959 54.890 54.000 -0.115 0.000 1.096 217 D CB -1.096 39.505 40.800 -0.332 0.000 0.901 217 D HN 0.608 nan 8.370 nan 0.000 0.416 218 F N -0.221 119.594 119.950 -0.226 0.000 2.641 218 F HA 0.255 4.797 4.527 0.024 0.000 0.302 218 F C 2.362 178.047 175.800 -0.191 0.000 1.098 218 F CA 0.026 57.857 58.000 -0.281 0.000 1.318 218 F CB 0.672 39.602 39.000 -0.116 0.000 1.035 218 F HN 0.380 nan 8.300 nan 0.000 0.551 219 G N -0.122 108.652 108.800 -0.044 0.000 2.462 219 G HA2 -0.236 3.738 3.960 0.024 0.000 0.220 219 G HA3 -0.236 3.738 3.960 0.024 0.000 0.220 219 G C 1.213 176.124 174.900 0.018 0.000 1.121 219 G CA 1.031 46.137 45.100 0.010 0.000 0.758 219 G HN 0.205 nan 8.290 nan 0.000 0.559 220 D N 0.275 120.647 120.400 -0.048 0.000 2.354 220 D HA 0.297 4.951 4.640 0.024 0.000 0.209 220 D C 1.638 177.943 176.300 0.008 0.000 1.015 220 D CA 0.269 54.271 54.000 0.003 0.000 0.867 220 D CB 0.145 40.946 40.800 0.003 0.000 0.933 220 D HN 0.320 nan 8.370 nan 0.000 0.520 221 A N 0.613 123.409 122.820 -0.041 0.000 2.555 221 A HA 0.477 4.812 4.320 0.024 0.000 0.233 221 A C 0.435 178.084 177.584 0.108 0.000 1.060 221 A CA 0.696 52.746 52.037 0.021 0.000 0.759 221 A CB 0.202 19.263 19.000 0.101 0.000 0.995 221 A HN 0.228 nan 8.150 nan 0.000 0.506 222 A N 1.139 124.024 122.820 0.108 0.000 2.544 222 A HA 0.560 4.894 4.320 0.024 0.000 0.291 222 A C -0.947 176.678 177.584 0.068 0.000 1.055 222 A CA -0.674 51.434 52.037 0.118 0.000 0.651 222 A CB 0.141 19.214 19.000 0.121 0.000 1.296 222 A HN 0.834 nan 8.150 nan 0.000 0.431 223 I N 1.789 122.395 120.570 0.061 0.000 2.322 223 I HA 0.504 4.689 4.170 0.024 0.000 0.292 223 I C 0.657 176.824 176.117 0.082 0.000 1.060 223 I CA 0.621 61.931 61.300 0.016 0.000 1.309 223 I CB 0.934 38.926 38.000 -0.013 0.000 1.415 223 I HN 0.649 nan 8.210 nan 0.000 0.492 224 S N 3.918 119.652 115.700 0.057 0.000 2.873 224 S HA 0.244 4.729 4.470 0.024 0.000 0.303 224 S C -1.630 172.890 174.600 -0.134 0.000 1.222 224 S CA -0.722 57.506 58.200 0.046 0.000 0.923 224 S CB 1.191 64.377 63.200 -0.023 0.000 1.286 224 S HN 0.585 nan 8.310 nan 0.000 0.571 225 D N 1.890 121.922 120.400 -0.615 0.000 2.339 225 D HA 0.328 4.982 4.640 0.024 0.000 0.256 225 D C -1.338 174.682 176.300 -0.468 0.000 1.214 225 D CA -1.939 51.457 54.000 -1.007 0.000 0.877 225 D CB 1.489 41.339 40.800 -1.583 0.000 1.111 225 D HN 0.152 nan 8.370 nan 0.000 0.478 226 P HA -0.163 nan 4.420 nan 0.000 0.217 226 P C 0.619 177.842 177.300 -0.129 0.000 1.148 226 P CA 0.855 63.666 63.100 -0.482 0.000 0.828 226 P CB 0.431 31.842 31.700 -0.482 0.000 0.783 227 D N -0.611 119.789 120.400 0.000 0.000 2.221 227 D HA -0.131 4.523 4.640 0.024 0.000 0.204 227 D C 1.683 178.057 176.300 0.124 0.000 0.982 227 D CA 0.701 54.812 54.000 0.185 0.000 0.857 227 D CB -0.778 40.056 40.800 0.058 0.000 0.934 227 D HN 0.108 nan 8.370 nan 0.000 0.475 228 N N 0.876 119.544 118.700 -0.055 0.000 2.205 228 N HA -0.130 4.625 4.740 0.024 0.000 0.186 228 N C 1.101 176.617 175.510 0.009 0.000 1.015 228 N CA 0.814 53.837 53.050 -0.045 0.000 0.862 228 N CB -0.198 38.218 38.487 -0.118 0.000 0.986 228 N HN 0.201 nan 8.380 nan 0.000 0.429 229 D N -0.734 119.631 120.400 -0.058 0.000 2.312 229 D HA -0.027 4.628 4.640 0.024 0.000 0.211 229 D C 1.310 177.467 176.300 -0.238 0.000 0.964 229 D CA 0.507 54.403 54.000 -0.173 0.000 0.877 229 D CB -0.073 40.508 40.800 -0.364 0.000 0.924 229 D HN 0.310 nan 8.370 nan 0.000 0.515 230 F N -0.089 119.876 119.950 0.025 0.000 2.374 230 F HA 0.209 4.750 4.527 0.023 0.000 0.291 230 F C 2.222 178.030 175.800 0.013 0.000 1.084 230 F CA -0.060 57.946 58.000 0.010 0.000 1.413 230 F CB -0.353 38.591 39.000 -0.093 0.000 1.099 230 F HN -0.143 nan 8.300 nan 0.000 0.534 231 I N 0.072 120.768 120.570 0.210 0.000 2.264 231 I HA -0.311 3.873 4.170 0.024 0.000 0.248 231 I C 2.138 178.352 176.117 0.162 0.000 1.111 231 I CA 1.429 62.842 61.300 0.187 0.000 1.382 231 I CB -0.596 37.522 38.000 0.197 0.000 1.060 231 I HN 0.065 nan 8.210 nan 0.000 0.418 232 S N 0.610 116.383 115.700 0.123 0.000 2.442 232 S HA -0.052 4.432 4.470 0.024 0.000 0.236 232 S C 1.733 176.351 174.600 0.030 0.000 1.007 232 S CA 1.025 59.273 58.200 0.081 0.000 0.965 232 S CB -0.210 63.059 63.200 0.115 0.000 0.773 232 S HN 0.434 nan 8.310 nan 0.000 0.504 233 L N -0.432 120.826 121.223 0.059 0.000 2.664 233 L HA 0.343 4.697 4.340 0.024 0.000 0.233 233 L C 1.865 178.751 176.870 0.026 0.000 1.113 233 L CA 0.150 55.004 54.840 0.023 0.000 0.896 233 L CB -0.164 42.006 42.059 0.186 0.000 1.163 233 L HN 0.281 nan 8.230 nan 0.000 0.497 234 M N -0.890 118.690 119.600 -0.033 0.000 2.514 234 M HA 0.016 4.510 4.480 0.024 0.000 0.258 234 M C 0.679 176.862 176.300 -0.195 0.000 1.119 234 M CA 0.427 55.617 55.300 -0.184 0.000 1.111 234 M CB 0.324 32.612 32.600 -0.520 0.000 1.390 234 M HN 0.044 nan 8.290 nan 0.000 0.475 235 E N 2.704 122.884 120.200 -0.033 0.000 2.614 235 E HA -0.108 4.256 4.350 0.024 0.000 0.245 235 E C -0.758 175.847 176.600 0.009 0.000 1.039 235 E CA 0.538 56.980 56.400 0.069 0.000 0.948 235 E CB 0.139 29.876 29.700 0.062 0.000 0.937 235 E HN 0.206 nan 8.360 nan 0.000 0.498 236 D N 2.048 122.463 120.400 0.025 0.000 2.382 236 D HA 0.053 4.707 4.640 0.024 0.000 0.245 236 D C 0.005 176.310 176.300 0.008 0.000 1.120 236 D CA 1.256 55.264 54.000 0.015 0.000 0.890 236 D CB 0.545 41.357 40.800 0.021 0.000 1.201 236 D HN 0.703 nan 8.370 nan 0.000 0.433 237 D N 2.046 122.443 120.400 -0.006 0.000 2.956 237 D HA -0.192 4.462 4.640 0.024 0.000 0.240 237 D C 0.630 176.915 176.300 -0.026 0.000 1.141 237 D CA 1.390 55.381 54.000 -0.015 0.000 0.820 237 D CB -1.404 39.393 40.800 -0.004 0.000 0.988 237 D HN 0.500 nan 8.370 nan 0.000 0.417 238 E N -1.651 118.518 120.200 -0.052 0.000 1.257 238 E HA 0.014 4.379 4.350 0.024 0.000 0.215 238 E C 0.428 176.945 176.600 -0.139 0.000 1.056 238 E CA 0.973 57.327 56.400 -0.077 0.000 1.083 238 E CB -0.230 29.435 29.700 -0.059 0.000 4.721 238 E HN 0.549 nan 8.360 nan 0.000 0.671 239 E N -0.943 119.170 120.200 -0.146 0.000 2.549 239 E HA 0.357 4.721 4.350 0.024 0.000 0.200 239 E C -0.391 176.107 176.600 -0.170 0.000 0.732 239 E CA -0.670 55.562 56.400 -0.280 0.000 0.987 239 E CB -0.126 29.410 29.700 -0.274 0.000 1.810 239 E HN -0.043 nan 8.360 nan 0.000 0.377 240 Y N 0.455 120.717 120.300 -0.063 0.000 2.281 240 Y HA 0.361 4.925 4.550 0.024 0.000 0.337 240 Y C 1.387 177.288 175.900 0.000 0.000 1.304 240 Y CA -0.290 57.777 58.100 -0.055 0.000 1.465 240 Y CB -0.278 38.217 38.460 0.059 0.000 1.350 240 Y HN 0.433 nan 8.280 nan 0.000 0.575 241 G N 0.346 109.275 108.800 0.215 0.000 2.559 241 G HA2 0.062 4.036 3.960 0.024 0.000 0.235 241 G HA3 0.062 4.036 3.960 0.024 0.000 0.235 241 G C 0.705 175.675 174.900 0.117 0.000 1.266 241 G CA -0.474 44.706 45.100 0.135 0.000 0.847 241 G HN 0.798 nan 8.290 nan 0.000 0.583 242 M N -0.235 119.381 119.600 0.028 0.000 2.476 242 M HA 0.030 4.525 4.480 0.024 0.000 0.262 242 M C 2.140 178.439 176.300 -0.001 0.000 1.079 242 M CA 1.334 56.613 55.300 -0.035 0.000 1.104 242 M CB 0.059 32.617 32.600 -0.070 0.000 1.409 242 M HN 0.835 nan 8.290 nan 0.000 0.467 243 E N -0.987 119.242 120.200 0.048 0.000 2.216 243 E HA -0.113 4.251 4.350 0.024 0.000 0.192 243 E C 1.755 178.413 176.600 0.096 0.000 0.973 243 E CA 0.350 56.780 56.400 0.051 0.000 0.851 243 E CB -0.166 29.565 29.700 0.051 0.000 0.804 243 E HN 0.550 nan 8.360 nan 0.000 0.477 244 F N 1.469 121.411 119.950 -0.014 0.000 2.075 244 F HA -0.190 4.350 4.527 0.023 0.000 0.297 244 F C 2.203 178.009 175.800 0.011 0.000 1.113 244 F CA 1.722 59.709 58.000 -0.022 0.000 1.218 244 F CB -0.122 38.837 39.000 -0.067 0.000 0.984 244 F HN 0.047 nan 8.300 nan 0.000 0.472 245 V N -0.592 119.325 119.914 0.005 0.000 2.626 245 V HA -0.174 3.961 4.120 0.024 0.000 0.252 245 V C 2.004 178.036 176.094 -0.103 0.000 1.067 245 V CA 1.987 64.244 62.300 -0.071 0.000 1.081 245 V CB -1.228 30.649 31.823 0.090 0.000 0.686 245 V HN 0.459 nan 8.190 nan 0.000 0.468 246 S N 0.118 115.765 115.700 -0.090 0.000 2.474 246 S HA -0.090 4.394 4.470 0.024 0.000 0.235 246 S C 1.813 176.361 174.600 -0.088 0.000 0.997 246 S CA 1.330 59.473 58.200 -0.095 0.000 0.949 246 S CB -0.458 62.699 63.200 -0.072 0.000 0.766 246 S HN 0.746 nan 8.310 nan 0.000 0.517 247 K N 1.087 121.418 120.400 -0.115 0.000 2.116 247 K HA 0.195 4.529 4.320 0.024 0.000 0.203 247 K C 1.938 178.551 176.600 0.022 0.000 1.052 247 K CA 1.064 57.313 56.287 -0.063 0.000 0.952 247 K CB -0.317 32.124 32.500 -0.098 0.000 0.729 247 K HN 0.376 nan 8.250 nan 0.000 0.446 248 I N 1.293 121.793 120.570 -0.118 0.000 2.202 248 I HA -0.278 3.906 4.170 0.024 0.000 0.242 248 I C 2.133 178.342 176.117 0.153 0.000 1.091 248 I CA 1.247 62.562 61.300 0.024 0.000 1.368 248 I CB -0.367 37.627 38.000 -0.009 0.000 1.058 248 I HN 0.088 nan 8.210 nan 0.000 0.410 249 L N 0.584 121.810 121.223 0.006 0.000 2.127 249 L HA -0.231 4.123 4.340 0.024 0.000 0.211 249 L C 1.992 178.905 176.870 0.071 0.000 1.089 249 L CA 1.753 56.533 54.840 -0.100 0.000 0.757 249 L CB -0.793 41.082 42.059 -0.307 0.000 0.899 249 L HN 0.341 nan 8.230 nan 0.000 0.434 250 N N -1.766 116.949 118.700 0.026 0.000 2.250 250 N HA -0.119 4.636 4.740 0.024 0.000 0.181 250 N C 1.827 177.313 175.510 -0.040 0.000 1.017 250 N CA 0.497 53.530 53.050 -0.029 0.000 0.866 250 N CB -0.001 38.416 38.487 -0.117 0.000 0.985 250 N HN 0.351 nan 8.380 nan 0.000 0.429 251 H N -1.042 118.071 119.070 0.072 0.000 2.462 251 H HA -0.090 4.480 4.556 0.024 0.000 0.292 251 H C 1.294 176.705 175.328 0.137 0.000 1.049 251 H CA 0.922 57.019 56.048 0.083 0.000 1.334 251 H CB -0.055 29.749 29.762 0.070 0.000 1.404 251 H HN 0.379 nan 8.280 nan 0.000 0.544 252 Y N 1.552 121.952 120.300 0.167 0.000 2.373 252 Y HA -0.102 4.463 4.550 0.024 0.000 0.293 252 Y C 0.433 176.382 175.900 0.081 0.000 1.129 252 Y CA 0.819 59.012 58.100 0.155 0.000 1.226 252 Y CB 0.456 39.067 38.460 0.251 0.000 1.000 252 Y HN -0.114 nan 8.280 nan 0.000 0.549 253 K N 0.543 121.031 120.400 0.146 0.000 3.294 253 K HA -0.222 4.113 4.320 0.024 0.000 0.277 253 K C -0.755 175.880 176.600 0.059 0.000 1.235 253 K CA 0.724 57.029 56.287 0.030 0.000 0.818 253 K CB -2.524 29.932 32.500 -0.074 0.000 1.371 253 K HN 0.487 nan 8.250 nan 0.000 0.520 254 H N 1.440 120.569 119.070 0.098 0.000 2.886 254 H HA 0.089 4.659 4.556 0.024 0.000 0.329 254 H C 0.783 176.107 175.328 -0.007 0.000 1.044 254 H CA 0.641 56.725 56.048 0.060 0.000 1.456 254 H CB 0.930 30.647 29.762 -0.074 0.000 1.464 254 H HN -0.027 nan 8.280 nan 0.000 0.573 255 K N 2.769 123.171 120.400 0.002 0.000 2.358 255 K HA 0.056 4.390 4.320 0.024 0.000 0.197 255 K C -0.187 176.481 176.600 0.113 0.000 1.025 255 K CA 0.203 56.512 56.287 0.037 0.000 1.104 255 K CB 0.579 33.058 32.500 -0.036 0.000 0.855 255 K HN 0.499 nan 8.250 nan 0.000 0.531 256 D N 0.092 120.682 120.400 0.316 0.000 2.668 256 D HA 0.244 4.898 4.640 0.024 0.000 0.247 256 D C 0.600 176.964 176.300 0.107 0.000 1.268 256 D CA -0.115 54.005 54.000 0.200 0.000 0.842 256 D CB -0.027 40.864 40.800 0.152 0.000 1.399 256 D HN -0.174 nan 8.370 nan 0.000 0.530 257 I N 1.630 122.180 120.570 -0.032 0.000 2.353 257 I HA -0.022 4.163 4.170 0.024 0.000 0.248 257 I C -0.746 175.285 176.117 -0.143 0.000 1.119 257 I CA 0.469 61.634 61.300 -0.225 0.000 1.417 257 I CB -0.519 37.367 38.000 -0.190 0.000 1.078 257 I HN 0.252 nan 8.210 nan 0.000 0.421 258 P HA -0.164 nan 4.420 nan 0.000 0.217 258 P C 1.621 178.902 177.300 -0.032 0.000 1.148 258 P CA 1.538 64.616 63.100 -0.038 0.000 0.828 258 P CB -0.123 31.567 31.700 -0.017 0.000 0.783 259 T N -1.167 113.367 114.554 -0.032 0.000 2.857 259 T HA -0.066 4.298 4.350 0.024 0.000 0.266 259 T C 1.769 176.449 174.700 -0.033 0.000 1.048 259 T CA 1.020 63.103 62.100 -0.027 0.000 1.139 259 T CB -0.771 68.099 68.868 0.002 0.000 0.874 259 T HN -0.116 nan 8.240 nan 0.000 0.455 260 V N 1.416 121.276 119.914 -0.090 0.000 2.287 260 V HA -0.129 4.005 4.120 0.024 0.000 0.248 260 V C 2.433 178.527 176.094 0.000 0.000 1.053 260 V CA 1.456 63.697 62.300 -0.099 0.000 1.027 260 V CB -0.671 30.971 31.823 -0.301 0.000 0.646 260 V HN 0.372 nan 8.190 nan 0.000 0.447 261 L N -0.197 121.017 121.223 -0.014 0.000 2.083 261 L HA -0.213 4.141 4.340 0.024 0.000 0.209 261 L C 2.647 179.597 176.870 0.132 0.000 1.083 261 L CA 2.012 56.892 54.840 0.067 0.000 0.752 261 L CB -0.304 41.767 42.059 0.019 0.000 0.899 261 L HN 0.440 nan 8.230 nan 0.000 0.433 262 E N -0.216 120.030 120.200 0.075 0.000 2.106 262 E HA -0.244 4.120 4.350 0.024 0.000 0.192 262 E C 2.094 178.785 176.600 0.151 0.000 0.984 262 E CA 1.126 57.578 56.400 0.088 0.000 0.806 262 E CB 0.141 29.853 29.700 0.020 0.000 0.750 262 E HN 0.406 nan 8.360 nan 0.000 0.458 263 K N -0.409 120.074 120.400 0.138 0.000 2.057 263 K HA -0.173 4.161 4.320 0.024 0.000 0.206 263 K C 2.113 178.816 176.600 0.172 0.000 1.050 263 K CA 1.296 57.698 56.287 0.192 0.000 0.935 263 K CB -0.359 32.201 32.500 0.100 0.000 0.715 263 K HN 0.195 nan 8.250 nan 0.000 0.439 264 Y N 2.190 122.523 120.300 0.054 0.000 2.097 264 Y HA -0.251 4.315 4.550 0.026 0.000 0.282 264 Y C 2.111 178.056 175.900 0.075 0.000 1.152 264 Y CA 1.540 59.670 58.100 0.050 0.000 1.136 264 Y CB -0.162 38.315 38.460 0.028 0.000 0.975 264 Y HN -0.112 nan 8.280 nan 0.000 0.498 265 R N -0.646 119.865 120.500 0.018 0.000 2.139 265 R HA -0.236 4.118 4.340 0.024 0.000 0.243 265 R C 2.413 178.702 176.300 -0.018 0.000 1.145 265 R CA 1.787 57.858 56.100 -0.048 0.000 0.976 265 R CB -0.346 30.006 30.300 0.086 0.000 0.866 265 R HN 0.445 nan 8.270 nan 0.000 0.449 266 M N 0.554 120.195 119.600 0.068 0.000 2.248 266 M HA -0.112 4.383 4.480 0.024 0.000 0.265 266 M C 1.972 178.340 176.300 0.114 0.000 1.079 266 M CA 1.555 56.928 55.300 0.121 0.000 1.150 266 M CB -0.215 32.427 32.600 0.070 0.000 1.366 266 M HN -0.068 nan 8.290 nan 0.000 0.433 267 K N 0.216 120.641 120.400 0.042 0.000 2.147 267 K HA -0.204 4.130 4.320 0.024 0.000 0.205 267 K C 1.820 178.472 176.600 0.087 0.000 1.049 267 K CA 1.523 57.867 56.287 0.095 0.000 0.936 267 K CB -0.079 32.450 32.500 0.048 0.000 0.722 267 K HN 0.422 nan 8.250 nan 0.000 0.446 268 E N 0.588 120.713 120.200 -0.125 0.000 2.031 268 E HA -0.200 4.165 4.350 0.024 0.000 0.193 268 E C 1.803 178.428 176.600 0.041 0.000 0.994 268 E CA 1.415 57.729 56.400 -0.144 0.000 0.800 268 E CB 0.167 29.644 29.700 -0.371 0.000 0.752 268 E HN 0.245 nan 8.360 nan 0.000 0.447 269 K N -0.316 120.115 120.400 0.052 0.000 2.032 269 K HA -0.200 4.134 4.320 0.024 0.000 0.209 269 K C 2.124 178.851 176.600 0.212 0.000 1.048 269 K CA 1.388 57.703 56.287 0.047 0.000 0.927 269 K CB -0.351 32.125 32.500 -0.040 0.000 0.712 269 K HN 0.181 nan 8.250 nan 0.000 0.441 270 Y N 0.488 120.937 120.300 0.249 0.000 2.403 270 Y HA -0.245 4.318 4.550 0.021 0.000 0.291 270 Y C 1.918 178.035 175.900 0.362 0.000 1.143 270 Y CA 0.990 59.304 58.100 0.357 0.000 1.257 270 Y CB -0.186 38.414 38.460 0.233 0.000 0.984 270 Y HN 0.264 nan 8.280 nan 0.000 0.550 271 W N 0.224 121.585 121.300 0.102 0.000 2.321 271 W HA -0.305 4.369 4.660 0.023 0.000 0.306 271 W C 2.143 178.575 176.519 -0.145 0.000 1.217 271 W CA 1.771 59.109 57.345 -0.011 0.000 1.257 271 W CB -0.275 29.160 29.460 -0.042 0.000 1.145 271 W HN 0.070 nan 8.180 nan 0.000 0.509 272 S N 0.896 116.432 115.700 -0.274 0.000 2.374 272 S HA -0.264 4.220 4.470 0.024 0.000 0.227 272 S C 1.337 175.532 174.600 -0.675 0.000 1.037 272 S CA 2.053 59.924 58.200 -0.548 0.000 1.024 272 S CB -1.107 61.738 63.200 -0.592 0.000 0.861 272 S HN 0.252 nan 8.310 nan 0.000 0.456 273 F N 1.885 121.554 119.950 -0.468 0.000 2.186 273 F HA -0.003 4.535 4.527 0.018 0.000 0.299 273 F C 2.585 178.064 175.800 -0.536 0.000 1.090 273 F CA 0.703 58.413 58.000 -0.483 0.000 1.307 273 F CB -0.457 38.201 39.000 -0.569 0.000 1.019 273 F HN 0.125 nan 8.300 nan 0.000 0.489 274 E N 0.901 120.830 120.200 -0.451 0.000 2.110 274 E HA -0.192 4.172 4.350 0.024 0.000 0.193 274 E C 2.014 178.223 176.600 -0.651 0.000 0.988 274 E CA 1.011 57.074 56.400 -0.562 0.000 0.804 274 E CB -0.423 29.086 29.700 -0.318 0.000 0.745 274 E HN 0.489 nan 8.360 nan 0.000 0.458 275 K N 0.568 120.452 120.400 -0.859 0.000 2.103 275 K HA -0.100 4.234 4.320 0.024 0.000 0.207 275 K C 2.289 178.765 176.600 -0.206 0.000 1.048 275 K CA 0.967 56.862 56.287 -0.654 0.000 0.930 275 K CB -0.145 31.867 32.500 -0.814 0.000 0.716 275 K HN 0.151 nan 8.250 nan 0.000 0.444 276 I N 0.745 121.148 120.570 -0.278 0.000 2.286 276 I HA -0.237 3.947 4.170 0.024 0.000 0.245 276 I C 2.268 178.398 176.117 0.020 0.000 1.104 276 I CA 1.070 62.296 61.300 -0.123 0.000 1.397 276 I CB -0.121 37.743 38.000 -0.227 0.000 1.072 276 I HN 0.113 nan 8.210 nan 0.000 0.417 277 I N -0.373 120.104 120.570 -0.155 0.000 2.233 277 I HA -0.292 3.892 4.170 0.024 0.000 0.243 277 I C 2.369 178.365 176.117 -0.202 0.000 1.093 277 I CA 1.516 62.689 61.300 -0.213 0.000 1.380 277 I CB -0.322 37.438 38.000 -0.400 0.000 1.067 277 I HN 0.143 nan 8.210 nan 0.000 0.413 278 Y N 0.745 121.000 120.300 -0.074 0.000 2.286 278 Y HA 0.017 4.582 4.550 0.026 0.000 0.293 278 Y C 2.614 178.400 175.900 -0.191 0.000 1.124 278 Y CA 0.642 58.594 58.100 -0.246 0.000 1.178 278 Y CB -1.492 36.968 38.460 -0.000 0.000 1.010 278 Y HN 0.081 nan 8.280 nan 0.000 0.536 279 G N -0.233 108.765 108.800 0.330 0.000 2.469 279 G HA2 -0.316 3.658 3.960 0.024 0.000 0.220 279 G HA3 -0.316 3.658 3.960 0.024 0.000 0.220 279 G C 1.767 176.747 174.900 0.133 0.000 1.136 279 G CA 1.307 46.617 45.100 0.349 0.000 0.759 279 G HN 0.216 nan 8.290 nan 0.000 0.562 280 K N 0.440 120.873 120.400 0.056 0.000 2.186 280 K HA 0.137 4.471 4.320 0.024 0.000 0.202 280 K C 2.363 178.904 176.600 -0.098 0.000 1.052 280 K CA 0.786 57.038 56.287 -0.060 0.000 0.965 280 K CB -0.061 32.400 32.500 -0.065 0.000 0.746 280 K HN 0.404 nan 8.250 nan 0.000 0.457 281 E N -1.294 118.809 120.200 -0.162 0.000 2.158 281 E HA -0.103 4.261 4.350 0.024 0.000 0.191 281 E C 1.190 177.663 176.600 -0.211 0.000 0.982 281 E CA 0.729 57.001 56.400 -0.214 0.000 0.823 281 E CB 0.021 29.556 29.700 -0.274 0.000 0.766 281 E HN 0.274 nan 8.360 nan 0.000 0.468 282 Y N -0.550 119.594 120.300 -0.259 0.000 2.397 282 Y HA 0.172 4.737 4.550 0.024 0.000 0.292 282 Y C 1.948 177.754 175.900 -0.158 0.000 1.115 282 Y CA 0.746 58.602 58.100 -0.406 0.000 1.208 282 Y CB 0.304 38.058 38.460 -1.177 0.000 1.046 282 Y HN 0.137 nan 8.280 nan 0.000 0.552 283 G N -1.475 107.366 108.800 0.069 0.000 2.179 283 G HA2 -0.261 3.714 3.960 0.024 0.000 0.220 283 G HA3 -0.261 3.714 3.960 0.024 0.000 0.220 283 G C 0.004 175.064 174.900 0.265 0.000 0.990 283 G CA -0.396 44.784 45.100 0.134 0.000 0.646 283 G HN 0.443 nan 8.290 nan 0.000 0.517 284 Y N 1.676 122.006 120.300 0.049 0.000 2.559 284 Y HA 0.100 4.664 4.550 0.023 0.000 0.344 284 Y C 2.153 178.129 175.900 0.126 0.000 1.257 284 Y CA -0.708 57.406 58.100 0.024 0.000 1.839 284 Y CB 0.097 38.473 38.460 -0.140 0.000 1.648 284 Y HN 0.109 nan 8.280 nan 0.000 0.445 285 M N 1.307 121.045 119.600 0.229 0.000 2.539 285 M HA -0.165 4.329 4.480 0.024 0.000 0.261 285 M C 1.593 178.041 176.300 0.247 0.000 1.069 285 M CA 1.129 56.546 55.300 0.195 0.000 1.081 285 M CB -0.706 31.956 32.600 0.104 0.000 1.412 285 M HN 0.665 nan 8.290 nan 0.000 0.482 286 D N -2.125 118.428 120.400 0.256 0.000 2.301 286 D HA -0.156 4.498 4.640 0.024 0.000 0.206 286 D C 1.801 178.325 176.300 0.374 0.000 0.979 286 D CA 0.322 54.473 54.000 0.251 0.000 0.874 286 D CB -0.466 40.443 40.800 0.181 0.000 0.968 286 D HN 0.269 nan 8.370 nan 0.000 0.510 287 W N 1.233 122.649 121.300 0.194 0.000 2.378 287 W HA -0.056 4.619 4.660 0.026 0.000 0.313 287 W C 2.322 178.891 176.519 0.083 0.000 1.197 287 W CA 0.310 57.750 57.345 0.159 0.000 1.304 287 W CB -1.365 28.255 29.460 0.268 0.000 1.148 287 W HN -0.011 nan 8.180 nan 0.000 0.494 288 Y N 2.003 122.452 120.300 0.248 0.000 2.040 288 Y HA -0.391 4.175 4.550 0.025 0.000 0.275 288 Y C 2.486 178.390 175.900 0.007 0.000 1.171 288 Y CA 3.061 61.208 58.100 0.079 0.000 1.123 288 Y CB -0.815 37.690 38.460 0.075 0.000 0.963 288 Y HN 0.268 nan 8.280 nan 0.000 0.493 289 E N -0.338 119.923 120.200 0.101 0.000 2.150 289 E HA -0.228 4.136 4.350 0.024 0.000 0.193 289 E C 2.042 178.576 176.600 -0.110 0.000 0.985 289 E CA 1.295 57.673 56.400 -0.036 0.000 0.814 289 E CB -0.608 29.148 29.700 0.093 0.000 0.752 289 E HN 0.787 nan 8.360 nan 0.000 0.466 290 E N 1.432 121.594 120.200 -0.065 0.000 2.112 290 E HA -0.086 4.278 4.350 0.024 0.000 0.190 290 E C 2.172 178.650 176.600 -0.204 0.000 0.979 290 E CA 1.060 57.401 56.400 -0.098 0.000 0.814 290 E CB -0.269 29.407 29.700 -0.041 0.000 0.762 290 E HN 0.303 nan 8.360 nan 0.000 0.460 291 G N 1.465 110.096 108.800 -0.281 0.000 2.408 291 G HA2 -0.226 3.749 3.960 0.024 0.000 0.217 291 G HA3 -0.226 3.749 3.960 0.024 0.000 0.217 291 G C 1.504 176.142 174.900 -0.437 0.000 1.150 291 G CA 0.717 45.574 45.100 -0.406 0.000 0.776 291 G HN 0.283 nan 8.290 nan 0.000 0.542 292 L N 1.090 122.047 121.223 -0.444 0.000 2.017 292 L HA -0.019 4.335 4.340 0.024 0.000 0.208 292 L C 2.394 179.091 176.870 -0.288 0.000 1.073 292 L CA 1.666 56.251 54.840 -0.424 0.000 0.745 292 L CB -0.589 41.174 42.059 -0.493 0.000 0.894 292 L HN 0.094 nan 8.230 nan 0.000 0.432 293 N N 0.018 118.584 118.700 -0.223 0.000 2.069 293 N HA -0.228 4.527 4.740 0.024 0.000 0.191 293 N C 1.753 177.160 175.510 -0.172 0.000 1.031 293 N CA 1.725 54.679 53.050 -0.159 0.000 0.852 293 N CB -0.082 38.337 38.487 -0.114 0.000 1.018 293 N HN 0.511 nan 8.380 nan 0.000 0.423 294 E N -0.053 120.020 120.200 -0.211 0.000 2.209 294 E HA -0.114 4.251 4.350 0.024 0.000 0.196 294 E C 1.883 178.335 176.600 -0.247 0.000 0.993 294 E CA 0.700 56.971 56.400 -0.215 0.000 0.819 294 E CB 0.018 29.570 29.700 -0.246 0.000 0.745 294 E HN 0.426 nan 8.360 nan 0.000 0.477 295 I N 0.197 120.583 120.570 -0.307 0.000 2.585 295 I HA -0.124 4.060 4.170 0.024 0.000 0.254 295 I C 2.162 178.170 176.117 -0.183 0.000 1.129 295 I CA 0.402 61.515 61.300 -0.312 0.000 1.455 295 I CB -0.011 37.730 38.000 -0.432 0.000 1.111 295 I HN -0.056 nan 8.210 nan 0.000 0.433 296 R N 0.358 120.762 120.500 -0.160 0.000 2.200 296 R HA -0.093 4.261 4.340 0.024 0.000 0.234 296 R C 1.920 178.169 176.300 -0.085 0.000 1.127 296 R CA 1.343 57.381 56.100 -0.104 0.000 0.989 296 R CB -0.321 29.923 30.300 -0.094 0.000 0.869 296 R HN 0.272 nan 8.270 nan 0.000 0.459 297 S N 0.183 115.823 115.700 -0.101 0.000 2.593 297 S HA 0.169 4.653 4.470 0.024 0.000 0.217 297 S C 0.725 175.279 174.600 -0.076 0.000 0.966 297 S CA -0.005 58.147 58.200 -0.081 0.000 0.914 297 S CB 0.447 63.596 63.200 -0.086 0.000 0.776 297 S HN 0.359 nan 8.310 nan 0.000 0.523 298 A N 0.000 122.769 122.820 -0.085 0.000 2.254 298 A HA 0.000 4.334 4.320 0.024 0.000 0.244 298 A CA 0.000 51.996 52.037 -0.069 0.000 0.836 298 A CB 0.000 18.955 19.000 -0.075 0.000 0.831 298 A HN 0.000 nan 8.150 nan 0.000 0.486