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 1cf2_1_R DATA FIRST_RESID 1 DATA SEQUENCE MKAVAINGYG TVGKRVADAI AQQDDMKVIG VSKTRPDFEA RMALKKGYDL DATA SEQUENCE YVAIPERVKL FEKAGIEVAG TVDDMLDEAD IVIDCTPEGI GAKNLKMYKE DATA SEQUENCE KGIKAIFQGG EKHEDIGLSF NSLSNYEESY GKDYTRVVSC NTTGLCRTLK DATA SEQUENCE PLHDSFGIKK VRAVIVRRGA DPAQVSKGPI NAIIPNPPKL PSHHGPDVKT DATA SEQUENCE VLDINIDTMA VIVPTTLMHQ HNVMVEVEET PTVDDIIDVF EDTPRVILIS DATA SEQUENCE AEDGLTSTAE IMEYAKELGR SRNDLFEIPV WRESITVVDN EIYYMQAVHQ DATA SEQUENCE ESDIVPENVD AVRAILEMEE DKYKSINKTN KAMNIL 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 0.000 176.288 176.300 -0.020 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 2 K N 1.645 122.028 120.400 -0.027 0.000 2.234 2 K HA 0.767 5.088 4.320 0.001 0.000 0.282 2 K C -0.483 176.090 176.600 -0.045 0.000 1.039 2 K CA -0.299 55.962 56.287 -0.044 0.000 0.928 2 K CB 1.225 33.692 32.500 -0.056 0.000 1.039 2 K HN 0.768 nan 8.250 nan 0.000 0.470 3 A N 3.275 126.063 122.820 -0.053 0.000 2.302 3 A HA 0.402 4.722 4.320 0.001 0.000 0.295 3 A C -0.163 177.373 177.584 -0.080 0.000 1.235 3 A CA -0.598 51.407 52.037 -0.053 0.000 0.876 3 A CB 0.207 19.177 19.000 -0.050 0.000 1.133 3 A HN 0.384 nan 8.150 nan 0.000 0.533 4 V N 1.987 121.854 119.914 -0.079 0.000 2.513 4 V HA 0.715 4.836 4.120 0.001 0.000 0.299 4 V C 0.534 176.553 176.094 -0.125 0.000 1.035 4 V CA -0.346 61.888 62.300 -0.111 0.000 0.889 4 V CB 1.529 33.290 31.823 -0.103 0.000 0.988 4 V HN 1.104 nan 8.190 nan 0.000 0.440 5 A N 5.236 127.959 122.820 -0.162 0.000 2.337 5 A HA 0.862 5.182 4.320 0.001 0.000 0.329 5 A C -0.798 176.686 177.584 -0.166 0.000 1.146 5 A CA -0.558 51.376 52.037 -0.172 0.000 0.800 5 A CB 0.830 19.704 19.000 -0.210 0.000 1.220 5 A HN 0.609 nan 8.150 nan 0.000 0.472 6 I N 2.702 123.190 120.570 -0.137 0.000 2.328 6 I HA 0.228 4.398 4.170 0.001 0.000 0.287 6 I C -0.336 175.749 176.117 -0.055 0.000 1.012 6 I CA -0.562 60.678 61.300 -0.098 0.000 1.195 6 I CB 0.904 38.862 38.000 -0.070 0.000 1.350 6 I HN 0.618 nan 8.210 nan 0.000 0.464 7 N N 5.070 123.740 118.700 -0.049 0.000 2.462 7 N HA 0.542 5.282 4.740 0.001 0.000 0.242 7 N C 0.143 175.678 175.510 0.041 0.000 1.010 7 N CA 0.153 53.210 53.050 0.012 0.000 0.939 7 N CB 0.929 39.453 38.487 0.062 0.000 1.127 7 N HN 0.848 nan 8.380 nan 0.000 0.509 8 G N 3.164 112.005 108.800 0.068 0.000 2.721 8 G HA2 -0.212 3.749 3.960 0.001 0.000 0.462 8 G HA3 -0.212 3.749 3.960 0.001 0.000 0.462 8 G C -0.918 174.045 174.900 0.105 0.000 1.062 8 G CA -0.776 44.372 45.100 0.080 0.000 1.233 8 G HN 0.560 nan 8.290 nan 0.000 0.545 9 Y N 2.624 122.916 120.300 -0.012 0.000 2.851 9 Y HA 0.486 5.036 4.550 0.001 0.000 0.369 9 Y C 1.092 176.980 175.900 -0.019 0.000 1.226 9 Y CA 0.462 58.548 58.100 -0.024 0.000 1.949 9 Y CB -0.253 38.197 38.460 -0.016 0.000 2.059 9 Y HN 0.638 nan 8.280 nan 0.000 0.420 10 G N 0.168 108.893 108.800 -0.125 0.000 3.039 10 G HA2 0.090 4.050 3.960 0.001 0.000 0.159 10 G HA3 0.090 4.050 3.960 0.001 0.000 0.159 10 G C 0.842 175.644 174.900 -0.163 0.000 1.284 10 G CA 0.104 45.127 45.100 -0.127 0.000 0.996 10 G HN 0.219 nan 8.290 nan 0.000 0.592 11 T N 0.034 114.535 114.554 -0.087 0.000 2.635 11 T HA -0.152 4.198 4.350 0.001 0.000 0.267 11 T C 2.432 177.089 174.700 -0.072 0.000 1.040 11 T CA 1.814 63.872 62.100 -0.070 0.000 1.156 11 T CB -0.310 68.539 68.868 -0.032 0.000 0.863 11 T HN 0.093 nan 8.240 nan 0.000 0.430 12 V N 0.988 120.872 119.914 -0.050 0.000 2.379 12 V HA 0.046 4.166 4.120 0.001 0.000 0.243 12 V C 2.901 178.966 176.094 -0.049 0.000 1.035 12 V CA 1.704 63.986 62.300 -0.031 0.000 1.035 12 V CB -1.335 30.487 31.823 -0.002 0.000 0.673 12 V HN 0.583 nan 8.190 nan 0.000 0.457 13 G N 1.427 110.186 108.800 -0.069 0.000 2.440 13 G HA2 -0.310 3.650 3.960 0.001 0.000 0.218 13 G HA3 -0.310 3.650 3.960 0.001 0.000 0.218 13 G C 1.531 176.356 174.900 -0.126 0.000 1.154 13 G CA 1.305 46.365 45.100 -0.067 0.000 0.767 13 G HN 0.654 nan 8.290 nan 0.000 0.552 14 K N 0.192 120.376 120.400 -0.360 0.000 2.147 14 K HA -0.000 4.320 4.320 0.001 0.000 0.205 14 K C 2.418 178.956 176.600 -0.104 0.000 1.049 14 K CA 0.973 56.937 56.287 -0.537 0.000 0.936 14 K CB -0.257 31.736 32.500 -0.846 0.000 0.722 14 K HN 0.216 nan 8.250 nan 0.000 0.446 15 R N 0.839 121.307 120.500 -0.054 0.000 2.093 15 R HA 0.018 4.358 4.340 0.001 0.000 0.224 15 R C 2.361 178.696 176.300 0.059 0.000 1.101 15 R CA 0.952 57.083 56.100 0.052 0.000 0.979 15 R CB -0.256 30.091 30.300 0.080 0.000 0.877 15 R HN 0.002 nan 8.270 nan 0.000 0.441 16 V N 1.096 121.019 119.914 0.016 0.000 2.427 16 V HA -0.205 3.915 4.120 0.001 0.000 0.248 16 V C 2.395 178.483 176.094 -0.010 0.000 1.051 16 V CA 1.860 64.159 62.300 -0.002 0.000 1.048 16 V CB -0.541 31.268 31.823 -0.024 0.000 0.666 16 V HN 0.382 nan 8.190 nan 0.000 0.456 17 A N 0.277 123.089 122.820 -0.014 0.000 1.865 17 A HA -0.274 4.047 4.320 0.001 0.000 0.217 17 A C 1.984 179.604 177.584 0.060 0.000 1.191 17 A CA 2.214 54.208 52.037 -0.073 0.000 0.623 17 A CB -0.710 18.168 19.000 -0.203 0.000 0.826 17 A HN 0.539 nan 8.150 nan 0.000 0.444 18 D N 0.041 120.540 120.400 0.165 0.000 2.117 18 D HA -0.040 4.601 4.640 0.001 0.000 0.197 18 D C 2.190 178.555 176.300 0.108 0.000 0.987 18 D CA 1.540 55.663 54.000 0.206 0.000 0.829 18 D CB -0.516 40.403 40.800 0.199 0.000 0.961 18 D HN 0.442 nan 8.370 nan 0.000 0.460 19 A N 1.002 123.853 122.820 0.051 0.000 1.902 19 A HA -0.137 4.184 4.320 0.001 0.000 0.217 19 A C 2.170 179.747 177.584 -0.011 0.000 1.181 19 A CA 0.800 52.826 52.037 -0.018 0.000 0.623 19 A CB -0.454 18.505 19.000 -0.068 0.000 0.818 19 A HN 0.094 nan 8.150 nan 0.000 0.443 20 I N 0.097 120.666 120.570 -0.002 0.000 2.179 20 I HA -0.237 3.933 4.170 0.001 0.000 0.242 20 I C 2.937 179.067 176.117 0.023 0.000 1.088 20 I CA 1.492 62.788 61.300 -0.007 0.000 1.357 20 I CB -1.610 36.373 38.000 -0.028 0.000 1.051 20 I HN 0.363 nan 8.210 nan 0.000 0.409 21 A N 0.021 122.883 122.820 0.069 0.000 1.972 21 A HA -0.231 4.090 4.320 0.001 0.000 0.219 21 A C 2.208 179.831 177.584 0.064 0.000 1.169 21 A CA 1.329 53.427 52.037 0.102 0.000 0.635 21 A CB -0.639 18.482 19.000 0.203 0.000 0.810 21 A HN 0.526 nan 8.150 nan 0.000 0.446 22 Q N -0.310 119.519 119.800 0.048 0.000 2.291 22 Q HA -0.090 4.250 4.340 0.001 0.000 0.205 22 Q C 0.313 176.321 176.000 0.013 0.000 0.970 22 Q CA 0.442 56.261 55.803 0.027 0.000 0.876 22 Q CB -0.050 28.695 28.738 0.012 0.000 0.935 22 Q HN 0.639 nan 8.270 nan 0.000 0.455 23 Q N 0.940 120.745 119.800 0.008 0.000 2.454 23 Q HA -0.042 4.298 4.340 0.001 0.000 0.247 23 Q C 0.291 176.296 176.000 0.008 0.000 1.028 23 Q CA 0.475 56.280 55.803 0.003 0.000 0.910 23 Q CB 0.514 29.250 28.738 -0.002 0.000 1.276 23 Q HN 0.317 nan 8.270 nan 0.000 0.489 24 D N -0.937 119.468 120.400 0.008 0.000 2.339 24 D HA -0.074 4.567 4.640 0.001 0.000 0.217 24 D C 0.163 176.468 176.300 0.007 0.000 1.050 24 D CA 0.298 54.303 54.000 0.009 0.000 0.856 24 D CB 0.128 40.934 40.800 0.009 0.000 0.922 24 D HN 0.477 nan 8.370 nan 0.000 0.518 25 D N -0.415 119.989 120.400 0.006 0.000 2.440 25 D HA 0.171 4.811 4.640 0.001 0.000 0.216 25 D C 0.250 176.547 176.300 -0.004 0.000 1.150 25 D CA -0.236 53.766 54.000 0.003 0.000 0.832 25 D CB 0.010 40.814 40.800 0.007 0.000 0.992 25 D HN 0.208 nan 8.370 nan 0.000 0.502 26 M N -0.093 119.505 119.600 -0.004 0.000 2.622 26 M HA 0.447 4.927 4.480 0.001 0.000 0.276 26 M C -1.272 175.029 176.300 0.001 0.000 1.265 26 M CA -0.767 54.526 55.300 -0.012 0.000 0.850 26 M CB 3.369 35.956 32.600 -0.021 0.000 1.720 26 M HN -0.158 nan 8.290 nan 0.000 0.465 27 K N -0.390 120.009 120.400 -0.001 0.000 2.536 27 K HA 0.786 5.106 4.320 0.001 0.000 0.269 27 K C -1.681 174.929 176.600 0.016 0.000 0.965 27 K CA -1.044 55.256 56.287 0.022 0.000 0.860 27 K CB 2.006 34.522 32.500 0.026 0.000 1.423 27 K HN 0.392 nan 8.250 nan 0.000 0.438 28 V N 2.969 122.917 119.914 0.057 0.000 2.364 28 V HA 0.119 4.239 4.120 0.001 0.000 0.272 28 V C 0.708 176.833 176.094 0.052 0.000 1.036 28 V CA -0.540 61.775 62.300 0.025 0.000 0.880 28 V CB 0.503 32.337 31.823 0.018 0.000 0.991 28 V HN 0.803 nan 8.190 nan 0.000 0.460 29 I N 1.952 122.525 120.570 0.005 0.000 3.728 29 I HA 0.680 4.850 4.170 0.001 0.000 0.307 29 I C 0.858 177.029 176.117 0.091 0.000 1.276 29 I CA 0.084 61.408 61.300 0.039 0.000 1.285 29 I CB -0.242 37.756 38.000 -0.002 0.000 1.038 29 I HN 0.571 nan 8.210 nan 0.000 0.445 30 G N 0.269 109.089 108.800 0.033 0.000 2.404 30 G HA2 0.520 4.481 3.960 0.001 0.000 0.298 30 G HA3 0.520 4.481 3.960 0.001 0.000 0.298 30 G C -1.545 173.333 174.900 -0.037 0.000 1.577 30 G CA -0.165 45.002 45.100 0.113 0.000 0.847 30 G HN 0.614 nan 8.290 nan 0.000 0.598 31 V N -1.283 118.620 119.914 -0.019 0.000 2.823 31 V HA 0.982 5.103 4.120 0.001 0.000 0.312 31 V C -0.007 176.082 176.094 -0.008 0.000 1.072 31 V CA -0.156 62.075 62.300 -0.114 0.000 0.937 31 V CB 1.600 33.185 31.823 -0.396 0.000 1.013 31 V HN 1.871 nan 8.190 nan 0.000 0.430 32 S N 3.057 118.774 115.700 0.028 0.000 2.568 32 S HA 0.823 5.293 4.470 0.001 0.000 0.302 32 S C -0.781 173.874 174.600 0.091 0.000 1.082 32 S CA -0.906 57.326 58.200 0.053 0.000 1.009 32 S CB 2.171 65.400 63.200 0.048 0.000 1.069 32 S HN 0.906 nan 8.310 nan 0.000 0.500 33 K N 0.319 120.772 120.400 0.089 0.000 2.433 33 K HA 0.532 4.853 4.320 0.001 0.000 0.252 33 K C 0.638 177.363 176.600 0.209 0.000 1.015 33 K CA -0.400 56.000 56.287 0.187 0.000 0.860 33 K CB 1.809 34.493 32.500 0.308 0.000 1.359 33 K HN 0.857 nan 8.250 nan 0.000 0.452 34 T N -2.535 112.171 114.554 0.252 0.000 3.038 34 T HA 0.107 4.458 4.350 0.001 0.000 0.244 34 T C 0.574 175.493 174.700 0.364 0.000 1.016 34 T CA -0.064 62.186 62.100 0.249 0.000 1.098 34 T CB 0.274 69.223 68.868 0.136 0.000 0.954 34 T HN 0.603 nan 8.240 nan 0.000 0.469 35 R N 1.723 122.355 120.500 0.221 0.000 2.637 35 R HA 0.569 4.909 4.340 0.001 0.000 0.291 35 R C -3.162 172.933 176.300 -0.342 0.000 0.963 35 R CA -2.359 53.714 56.100 -0.044 0.000 0.901 35 R CB 1.045 31.321 30.300 -0.040 0.000 1.160 35 R HN 0.011 nan 8.270 nan 0.000 0.457 36 P HA 0.117 nan 4.420 nan 0.000 0.266 36 P C -1.456 175.646 177.300 -0.328 0.000 1.586 36 P CA 0.059 62.629 63.100 -0.883 0.000 1.088 36 P CB 0.705 31.751 31.700 -1.091 0.000 1.584 37 D N 2.169 122.463 120.400 -0.177 0.000 2.758 37 D HA 0.150 4.791 4.640 0.001 0.000 0.262 37 D C 1.129 177.423 176.300 -0.010 0.000 1.113 37 D CA -0.939 53.023 54.000 -0.064 0.000 1.114 37 D CB -0.224 40.536 40.800 -0.067 0.000 1.363 37 D HN 0.156 nan 8.370 nan 0.000 0.617 38 F N -0.394 119.565 119.950 0.016 0.000 2.202 38 F HA 0.048 4.575 4.527 0.000 0.000 0.301 38 F C 1.601 177.449 175.800 0.081 0.000 1.082 38 F CA 1.146 59.169 58.000 0.037 0.000 1.313 38 F CB -0.716 38.303 39.000 0.031 0.000 1.024 38 F HN 0.269 nan 8.300 nan 0.000 0.495 39 E N 0.951 120.736 120.200 -0.690 0.000 2.152 39 E HA -0.066 4.285 4.350 0.001 0.000 0.192 39 E C 2.458 179.097 176.600 0.065 0.000 0.983 39 E CA 0.780 56.983 56.400 -0.328 0.000 0.818 39 E CB -0.284 29.152 29.700 -0.440 0.000 0.758 39 E HN 0.564 nan 8.360 nan 0.000 0.467 40 A N 1.572 124.415 122.820 0.039 0.000 1.898 40 A HA -0.172 4.148 4.320 0.001 0.000 0.216 40 A C 2.058 179.694 177.584 0.086 0.000 1.181 40 A CA 1.137 53.238 52.037 0.107 0.000 0.620 40 A CB -0.298 18.791 19.000 0.149 0.000 0.819 40 A HN 0.065 nan 8.150 nan 0.000 0.442 41 R N -1.211 119.336 120.500 0.078 0.000 2.081 41 R HA -0.056 4.284 4.340 0.001 0.000 0.235 41 R C 2.032 178.389 176.300 0.095 0.000 1.131 41 R CA 1.537 57.686 56.100 0.082 0.000 0.960 41 R CB -0.324 30.030 30.300 0.090 0.000 0.856 41 R HN 0.378 nan 8.270 nan 0.000 0.436 42 M N 0.062 119.745 119.600 0.138 0.000 2.319 42 M HA 0.016 4.496 4.480 0.001 0.000 0.265 42 M C 2.304 178.700 176.300 0.160 0.000 1.068 42 M CA 1.032 56.429 55.300 0.161 0.000 1.118 42 M CB -0.838 31.896 32.600 0.224 0.000 1.395 42 M HN 0.184 nan 8.290 nan 0.000 0.435 43 A N 0.542 123.450 122.820 0.146 0.000 1.902 43 A HA -0.129 4.191 4.320 0.001 0.000 0.217 43 A C 2.271 179.866 177.584 0.018 0.000 1.181 43 A CA 1.301 53.363 52.037 0.042 0.000 0.623 43 A CB -0.840 17.967 19.000 -0.322 0.000 0.818 43 A HN 0.476 nan 8.150 nan 0.000 0.443 44 L N -0.871 120.355 121.223 0.005 0.000 2.093 44 L HA -0.163 4.177 4.340 0.001 0.000 0.208 44 L C 2.549 179.399 176.870 -0.033 0.000 1.085 44 L CA 1.422 56.252 54.840 -0.018 0.000 0.755 44 L CB -0.486 41.572 42.059 -0.002 0.000 0.904 44 L HN 0.337 nan 8.230 nan 0.000 0.435 45 K N 0.639 121.036 120.400 -0.005 0.000 2.103 45 K HA -0.185 4.135 4.320 0.001 0.000 0.207 45 K C 1.880 178.443 176.600 -0.061 0.000 1.048 45 K CA 1.377 57.656 56.287 -0.012 0.000 0.930 45 K CB -0.058 32.458 32.500 0.025 0.000 0.716 45 K HN 0.279 nan 8.250 nan 0.000 0.444 46 K N -0.664 119.674 120.400 -0.103 0.000 2.525 46 K HA -0.005 4.316 4.320 0.001 0.000 0.192 46 K C 0.855 177.192 176.600 -0.437 0.000 1.029 46 K CA 0.528 56.666 56.287 -0.248 0.000 1.029 46 K CB 0.450 32.783 32.500 -0.279 0.000 0.814 46 K HN 0.388 nan 8.250 nan 0.000 0.503 47 G N 0.545 109.167 108.800 -0.297 0.000 2.157 47 G HA2 -0.258 3.702 3.960 0.001 0.000 0.248 47 G HA3 -0.258 3.702 3.960 0.001 0.000 0.248 47 G C -0.320 174.444 174.900 -0.226 0.000 0.979 47 G CA -0.227 44.725 45.100 -0.246 0.000 0.650 47 G HN 0.162 nan 8.290 nan 0.000 0.529 48 Y N 1.102 121.375 120.300 -0.045 0.000 2.301 48 Y HA 0.531 5.081 4.550 0.001 0.000 0.328 48 Y C 0.690 176.541 175.900 -0.083 0.000 1.242 48 Y CA -1.339 56.723 58.100 -0.064 0.000 1.323 48 Y CB 0.558 38.943 38.460 -0.124 0.000 1.266 48 Y HN -0.001 nan 8.280 nan 0.000 0.527 49 D N 1.818 122.299 120.400 0.134 0.000 2.312 49 D HA 0.180 4.821 4.640 0.001 0.000 0.252 49 D C -0.876 175.381 176.300 -0.072 0.000 1.150 49 D CA -0.288 53.704 54.000 -0.014 0.000 0.870 49 D CB 0.972 41.794 40.800 0.037 0.000 1.153 49 D HN 0.250 nan 8.370 nan 0.000 0.457 50 L N 4.608 125.703 121.223 -0.213 0.000 2.265 50 L HA 0.299 4.639 4.340 0.001 0.000 0.288 50 L C -1.421 175.215 176.870 -0.390 0.000 1.058 50 L CA -0.283 54.432 54.840 -0.208 0.000 0.809 50 L CB 0.020 41.997 42.059 -0.135 0.000 1.179 50 L HN 0.238 nan 8.230 nan 0.000 0.429 51 Y N 3.453 123.657 120.300 -0.159 0.000 2.468 51 Y HA 0.614 5.165 4.550 0.001 0.000 0.342 51 Y C -0.047 175.700 175.900 -0.255 0.000 1.021 51 Y CA -0.856 57.137 58.100 -0.179 0.000 1.079 51 Y CB 1.950 40.340 38.460 -0.118 0.000 1.226 51 Y HN 0.266 nan 8.280 nan 0.000 0.460 52 V N 2.951 122.762 119.914 -0.172 0.000 2.472 52 V HA 0.365 4.486 4.120 0.001 0.000 0.290 52 V C 0.841 176.880 176.094 -0.093 0.000 1.037 52 V CA -0.177 61.948 62.300 -0.292 0.000 0.908 52 V CB 1.167 32.689 31.823 -0.503 0.000 0.985 52 V HN 1.094 nan 8.190 nan 0.000 0.454 53 A N 5.687 128.479 122.820 -0.047 0.000 1.859 53 A HA -0.048 4.272 4.320 0.001 0.000 0.217 53 A C 0.927 178.508 177.584 -0.006 0.000 1.198 53 A CA 1.717 53.752 52.037 -0.002 0.000 0.629 53 A CB -0.440 18.575 19.000 0.025 0.000 0.830 53 A HN 0.847 nan 8.150 nan 0.000 0.446 54 I N -4.461 116.108 120.570 -0.002 0.000 2.441 54 I HA 0.419 4.589 4.170 0.001 0.000 0.295 54 I C -2.327 173.788 176.117 -0.004 0.000 0.994 54 I CA -2.671 58.630 61.300 0.003 0.000 1.144 54 I CB 1.592 39.602 38.000 0.017 0.000 1.314 54 I HN -0.107 nan 8.210 nan 0.000 0.445 55 P HA -0.177 nan 4.420 nan 0.000 0.216 55 P C 0.996 178.299 177.300 0.005 0.000 1.150 55 P CA 1.429 64.527 63.100 -0.005 0.000 0.843 55 P CB 0.118 31.818 31.700 -0.000 0.000 0.787 56 E N -0.797 119.413 120.200 0.017 0.000 2.418 56 E HA -0.057 4.293 4.350 0.001 0.000 0.197 56 E C 1.776 178.406 176.600 0.050 0.000 1.026 56 E CA 0.546 56.962 56.400 0.028 0.000 0.862 56 E CB -0.447 29.269 29.700 0.026 0.000 0.799 56 E HN 0.390 nan 8.360 nan 0.000 0.518 57 R N 0.367 120.904 120.500 0.062 0.000 2.310 57 R HA 0.087 4.427 4.340 0.001 0.000 0.202 57 R C 2.036 178.429 176.300 0.155 0.000 0.933 57 R CA 0.035 56.216 56.100 0.135 0.000 1.054 57 R CB 0.090 30.497 30.300 0.179 0.000 0.985 57 R HN -0.009 nan 8.270 nan 0.000 0.489 58 V N 1.685 121.621 119.914 0.036 0.000 2.287 58 V HA -0.318 3.803 4.120 0.001 0.000 0.248 58 V C 2.431 178.578 176.094 0.087 0.000 1.053 58 V CA 1.999 64.296 62.300 -0.006 0.000 1.027 58 V CB -0.412 31.390 31.823 -0.035 0.000 0.646 58 V HN 0.297 nan 8.190 nan 0.000 0.447 59 K N -0.165 120.281 120.400 0.077 0.000 2.097 59 K HA -0.219 4.101 4.320 0.001 0.000 0.206 59 K C 2.081 178.744 176.600 0.105 0.000 1.049 59 K CA 1.639 57.969 56.287 0.073 0.000 0.933 59 K CB -0.299 32.230 32.500 0.049 0.000 0.717 59 K HN 0.319 nan 8.250 nan 0.000 0.442 60 L N 0.401 121.711 121.223 0.145 0.000 2.017 60 L HA -0.092 4.248 4.340 0.001 0.000 0.208 60 L C 1.821 178.781 176.870 0.150 0.000 1.073 60 L CA 1.690 56.609 54.840 0.132 0.000 0.745 60 L CB -0.528 41.615 42.059 0.139 0.000 0.894 60 L HN 0.156 nan 8.230 nan 0.000 0.432 61 F N 0.268 120.217 119.950 -0.001 0.000 2.113 61 F HA -0.139 4.388 4.527 0.000 0.000 0.297 61 F C 2.461 178.256 175.800 -0.008 0.000 1.103 61 F CA 1.450 59.446 58.000 -0.005 0.000 1.248 61 F CB -0.891 38.100 39.000 -0.014 0.000 0.999 61 F HN 0.169 nan 8.300 nan 0.000 0.475 62 E N 0.661 120.978 120.200 0.194 0.000 2.070 62 E HA -0.301 4.049 4.350 0.001 0.000 0.197 62 E C 2.141 178.777 176.600 0.060 0.000 1.004 62 E CA 1.829 58.285 56.400 0.094 0.000 0.805 62 E CB -0.495 29.242 29.700 0.061 0.000 0.744 62 E HN 0.485 nan 8.360 nan 0.000 0.451 63 K N 0.854 121.285 120.400 0.052 0.000 2.280 63 K HA -0.046 4.274 4.320 0.001 0.000 0.202 63 K C 1.802 178.409 176.600 0.011 0.000 1.047 63 K CA 1.370 57.673 56.287 0.026 0.000 0.942 63 K CB -0.031 32.482 32.500 0.022 0.000 0.739 63 K HN 0.054 nan 8.250 nan 0.000 0.457 64 A N 0.776 123.596 122.820 0.001 0.000 2.251 64 A HA 0.307 4.627 4.320 0.001 0.000 0.209 64 A C 1.416 178.998 177.584 -0.003 0.000 1.187 64 A CA 0.441 52.465 52.037 -0.022 0.000 0.823 64 A CB -0.420 18.531 19.000 -0.082 0.000 0.846 64 A HN 0.630 nan 8.150 nan 0.000 0.486 65 G N -0.753 108.057 108.800 0.017 0.000 2.141 65 G HA2 -0.212 3.748 3.960 0.001 0.000 0.242 65 G HA3 -0.212 3.748 3.960 0.001 0.000 0.242 65 G C 0.046 174.966 174.900 0.034 0.000 0.982 65 G CA 0.240 45.353 45.100 0.021 0.000 0.662 65 G HN 0.525 nan 8.290 nan 0.000 0.527 66 I N 1.860 122.466 120.570 0.061 0.000 2.307 66 I HA 0.235 4.406 4.170 0.001 0.000 0.287 66 I C 0.140 176.317 176.117 0.100 0.000 1.054 66 I CA -0.872 60.485 61.300 0.096 0.000 1.218 66 I CB 0.896 38.988 38.000 0.153 0.000 1.398 66 I HN -0.018 nan 8.210 nan 0.000 0.475 67 E N 5.537 125.761 120.200 0.041 0.000 2.493 67 E HA 0.074 4.424 4.350 0.001 0.000 0.255 67 E C -0.365 176.211 176.600 -0.039 0.000 0.999 67 E CA 0.173 56.572 56.400 -0.002 0.000 0.934 67 E CB 1.324 31.012 29.700 -0.020 0.000 0.940 67 E HN 0.251 nan 8.360 nan 0.000 0.473 68 V N 2.138 122.004 119.914 -0.081 0.000 2.630 68 V HA 0.336 4.457 4.120 0.001 0.000 0.305 68 V C 0.878 176.813 176.094 -0.265 0.000 1.046 68 V CA 0.014 62.197 62.300 -0.195 0.000 0.934 68 V CB 1.787 33.482 31.823 -0.213 0.000 1.003 68 V HN 0.788 nan 8.190 nan 0.000 0.451 69 A N 2.805 125.337 122.820 -0.480 0.000 2.220 69 A HA 0.716 5.036 4.320 0.001 0.000 0.211 69 A C 0.909 178.232 177.584 -0.436 0.000 1.176 69 A CA 0.888 52.592 52.037 -0.555 0.000 0.834 69 A CB -0.105 18.335 19.000 -0.932 0.000 0.868 69 A HN 1.562 nan 8.150 nan 0.000 0.488 70 G N -1.533 107.063 108.800 -0.341 0.000 2.350 70 G HA2 0.387 4.347 3.960 0.001 0.000 0.276 70 G HA3 0.387 4.347 3.960 0.001 0.000 0.276 70 G C -0.181 174.781 174.900 0.105 0.000 1.313 70 G CA 0.012 45.106 45.100 -0.010 0.000 0.903 70 G HN 0.861 nan 8.290 nan 0.000 0.490 71 T N -1.977 112.671 114.554 0.157 0.000 2.897 71 T HA 0.592 4.943 4.350 0.001 0.000 0.278 71 T C 1.500 176.264 174.700 0.107 0.000 0.981 71 T CA 0.323 62.477 62.100 0.091 0.000 0.973 71 T CB 1.456 70.342 68.868 0.030 0.000 1.092 71 T HN 0.992 nan 8.240 nan 0.000 0.543 72 V N 0.805 120.735 119.914 0.027 0.000 2.332 72 V HA -0.164 3.956 4.120 0.001 0.000 0.248 72 V C 2.546 178.600 176.094 -0.067 0.000 1.055 72 V CA 2.515 64.796 62.300 -0.033 0.000 1.038 72 V CB -1.114 30.707 31.823 -0.002 0.000 0.651 72 V HN 1.102 nan 8.190 nan 0.000 0.450 73 D N -0.108 120.277 120.400 -0.024 0.000 2.106 73 D HA -0.242 4.398 4.640 0.001 0.000 0.191 73 D C 1.838 178.108 176.300 -0.051 0.000 0.997 73 D CA 1.811 55.796 54.000 -0.024 0.000 0.834 73 D CB -0.121 40.676 40.800 -0.006 0.000 0.956 73 D HN 0.445 nan 8.370 nan 0.000 0.448 74 D N -0.233 120.148 120.400 -0.031 0.000 2.104 74 D HA -0.199 4.441 4.640 0.001 0.000 0.194 74 D C 2.094 178.271 176.300 -0.205 0.000 0.994 74 D CA 0.789 54.772 54.000 -0.027 0.000 0.830 74 D CB -0.432 40.446 40.800 0.130 0.000 0.959 74 D HN 0.378 nan 8.370 nan 0.000 0.452 75 M N 0.468 119.741 119.600 -0.545 0.000 2.065 75 M HA -0.188 4.293 4.480 0.001 0.000 0.259 75 M C 2.150 178.183 176.300 -0.445 0.000 1.069 75 M CA 1.392 56.095 55.300 -0.995 0.000 1.110 75 M CB -0.085 31.801 32.600 -1.191 0.000 1.328 75 M HN -0.033 nan 8.290 nan 0.000 0.405 76 L N -0.113 120.949 121.223 -0.267 0.000 2.191 76 L HA -0.236 4.105 4.340 0.001 0.000 0.212 76 L C 1.753 178.549 176.870 -0.123 0.000 1.103 76 L CA 0.897 55.642 54.840 -0.159 0.000 0.769 76 L CB -1.030 40.991 42.059 -0.064 0.000 0.908 76 L HN 0.331 nan 8.230 nan 0.000 0.438 77 D N -0.061 120.274 120.400 -0.109 0.000 2.264 77 D HA -0.125 4.515 4.640 0.001 0.000 0.208 77 D C 1.761 178.016 176.300 -0.076 0.000 0.966 77 D CA 0.862 54.819 54.000 -0.072 0.000 0.864 77 D CB 0.020 40.793 40.800 -0.046 0.000 0.933 77 D HN 0.349 nan 8.370 nan 0.000 0.499 78 E N 0.081 120.218 120.200 -0.106 0.000 2.489 78 E HA 0.231 4.581 4.350 0.001 0.000 0.193 78 E C 0.403 176.948 176.600 -0.091 0.000 1.057 78 E CA -0.043 56.307 56.400 -0.083 0.000 0.866 78 E CB 0.556 30.207 29.700 -0.082 0.000 0.916 78 E HN 0.121 nan 8.360 nan 0.000 0.500 79 A N 0.528 123.281 122.820 -0.112 0.000 2.384 79 A HA 0.412 4.732 4.320 0.001 0.000 0.312 79 A C 0.167 177.685 177.584 -0.110 0.000 1.113 79 A CA -0.632 51.335 52.037 -0.117 0.000 0.779 79 A CB 1.216 20.122 19.000 -0.156 0.000 1.307 79 A HN -0.192 nan 8.150 nan 0.000 0.436 80 D N -0.122 120.212 120.400 -0.111 0.000 2.346 80 D HA 0.208 4.848 4.640 0.001 0.000 0.206 80 D C 0.077 176.288 176.300 -0.147 0.000 1.001 80 D CA 1.125 55.056 54.000 -0.114 0.000 0.871 80 D CB 0.595 41.336 40.800 -0.100 0.000 0.943 80 D HN 0.471 nan 8.370 nan 0.000 0.518 81 I N -0.293 120.174 120.570 -0.171 0.000 2.947 81 I HA 0.203 4.373 4.170 0.001 0.000 0.301 81 I C -2.073 173.890 176.117 -0.256 0.000 1.453 81 I CA -0.836 60.332 61.300 -0.219 0.000 0.984 81 I CB 2.594 40.466 38.000 -0.213 0.000 1.333 81 I HN -0.375 nan 8.210 nan 0.000 0.475 82 V N 7.270 126.973 119.914 -0.351 0.000 2.540 82 V HA 0.588 4.708 4.120 0.001 0.000 0.302 82 V C -0.808 175.032 176.094 -0.422 0.000 1.035 82 V CA -0.415 61.643 62.300 -0.403 0.000 0.873 82 V CB 1.866 33.356 31.823 -0.555 0.000 0.992 82 V HN 0.498 nan 8.190 nan 0.000 0.428 83 I N 6.123 126.509 120.570 -0.307 0.000 2.312 83 I HA 0.364 4.534 4.170 0.001 0.000 0.290 83 I C -0.289 175.682 176.117 -0.243 0.000 1.008 83 I CA -0.344 60.788 61.300 -0.280 0.000 1.226 83 I CB 1.364 39.250 38.000 -0.189 0.000 1.371 83 I HN 0.593 nan 8.210 nan 0.000 0.468 84 D N 6.406 126.618 120.400 -0.313 0.000 2.295 84 D HA 0.179 4.819 4.640 0.001 0.000 0.248 84 D C -0.473 175.802 176.300 -0.041 0.000 1.154 84 D CA -0.199 53.713 54.000 -0.146 0.000 0.857 84 D CB 1.405 42.107 40.800 -0.163 0.000 1.117 84 D HN 0.553 nan 8.370 nan 0.000 0.468 85 C N 3.773 123.078 119.300 0.009 0.000 2.778 85 C HA 0.188 4.648 4.460 0.001 0.000 0.252 85 C C 0.784 175.802 174.990 0.046 0.000 1.693 85 C CA -0.565 58.468 59.018 0.025 0.000 1.724 85 C CB -1.112 26.629 27.740 0.002 0.000 3.153 85 C HN 0.647 nan 8.230 nan 0.000 0.493 86 T N -0.827 113.770 114.554 0.072 0.000 2.849 86 T HA 0.473 4.824 4.350 0.001 0.000 0.284 86 T C -2.592 172.146 174.700 0.063 0.000 1.004 86 T CA -1.137 61.004 62.100 0.068 0.000 1.021 86 T CB 0.302 69.217 68.868 0.078 0.000 1.013 86 T HN 0.039 nan 8.240 nan 0.000 0.527 87 P HA 0.143 nan 4.420 nan 0.000 0.268 87 P C -0.257 177.064 177.300 0.034 0.000 1.208 87 P CA -0.313 62.809 63.100 0.036 0.000 0.777 87 P CB 0.117 31.834 31.700 0.027 0.000 0.875 88 E N 0.878 121.092 120.200 0.024 0.000 2.529 88 E HA 0.161 4.511 4.350 0.001 0.000 0.259 88 E C 1.295 177.892 176.600 -0.005 0.000 0.966 88 E CA 0.921 57.327 56.400 0.010 0.000 0.937 88 E CB -0.437 29.259 29.700 -0.006 0.000 0.923 88 E HN 0.773 nan 8.360 nan 0.000 0.468 89 G N 3.258 112.048 108.800 -0.017 0.000 2.336 89 G HA2 -0.300 3.660 3.960 0.001 0.000 0.233 89 G HA3 -0.300 3.660 3.960 0.001 0.000 0.233 89 G C 0.876 175.757 174.900 -0.033 0.000 1.053 89 G CA 0.163 45.242 45.100 -0.036 0.000 0.625 89 G HN 0.516 nan 8.290 nan 0.000 0.511 90 I N 2.345 122.913 120.570 -0.005 0.000 2.546 90 I HA 0.043 4.213 4.170 0.001 0.000 0.255 90 I C 2.910 179.042 176.117 0.026 0.000 1.163 90 I CA 1.799 63.100 61.300 0.002 0.000 1.457 90 I CB -1.639 36.372 38.000 0.019 0.000 1.092 90 I HN 0.313 nan 8.210 nan 0.000 0.434 91 G N 1.252 110.101 108.800 0.081 0.000 2.459 91 G HA2 -0.242 3.719 3.960 0.001 0.000 0.217 91 G HA3 -0.242 3.719 3.960 0.001 0.000 0.217 91 G C 1.898 176.781 174.900 -0.028 0.000 1.183 91 G CA 1.108 46.347 45.100 0.231 0.000 0.776 91 G HN 0.451 nan 8.290 nan 0.000 0.552 92 A N 0.871 123.581 122.820 -0.184 0.000 1.892 92 A HA -0.120 4.201 4.320 0.001 0.000 0.218 92 A C 2.316 179.783 177.584 -0.195 0.000 1.188 92 A CA 2.223 54.106 52.037 -0.256 0.000 0.631 92 A CB -0.471 18.407 19.000 -0.202 0.000 0.822 92 A HN 0.399 nan 8.150 nan 0.000 0.447 93 K N -0.599 119.720 120.400 -0.135 0.000 2.032 93 K HA -0.151 4.169 4.320 0.001 0.000 0.209 93 K C 1.728 178.215 176.600 -0.187 0.000 1.048 93 K CA 1.434 57.641 56.287 -0.133 0.000 0.927 93 K CB -0.289 32.156 32.500 -0.093 0.000 0.712 93 K HN 0.412 nan 8.250 nan 0.000 0.441 94 N N 1.310 119.880 118.700 -0.218 0.000 2.289 94 N HA -0.146 4.595 4.740 0.001 0.000 0.184 94 N C 1.711 176.806 175.510 -0.692 0.000 1.016 94 N CA 0.624 53.403 53.050 -0.452 0.000 0.872 94 N CB -0.221 38.002 38.487 -0.440 0.000 0.973 94 N HN 0.078 nan 8.380 nan 0.000 0.433 95 L N 1.802 122.801 121.223 -0.374 0.000 2.079 95 L HA -0.157 4.183 4.340 0.001 0.000 0.210 95 L C 1.862 178.573 176.870 -0.266 0.000 1.081 95 L CA 1.725 56.397 54.840 -0.279 0.000 0.752 95 L CB -0.359 41.485 42.059 -0.359 0.000 0.896 95 L HN 0.005 nan 8.230 nan 0.000 0.433 96 K N -0.816 119.445 120.400 -0.231 0.000 2.032 96 K HA -0.242 4.079 4.320 0.001 0.000 0.209 96 K C 2.143 178.673 176.600 -0.117 0.000 1.048 96 K CA 2.169 58.367 56.287 -0.149 0.000 0.927 96 K CB -0.399 32.026 32.500 -0.126 0.000 0.712 96 K HN 0.500 nan 8.250 nan 0.000 0.441 97 M N 0.137 119.626 119.600 -0.184 0.000 2.159 97 M HA -0.184 4.297 4.480 0.001 0.000 0.263 97 M C 1.419 177.722 176.300 0.006 0.000 1.063 97 M CA 1.654 56.884 55.300 -0.118 0.000 1.110 97 M CB -0.117 32.384 32.600 -0.164 0.000 1.374 97 M HN 0.035 nan 8.290 nan 0.000 0.411 98 Y N 1.131 121.439 120.300 0.013 0.000 2.242 98 Y HA -0.090 4.460 4.550 0.000 0.000 0.291 98 Y C 2.344 178.311 175.900 0.112 0.000 1.137 98 Y CA 1.220 59.360 58.100 0.067 0.000 1.181 98 Y CB -1.077 37.457 38.460 0.123 0.000 0.989 98 Y HN 0.281 nan 8.280 nan 0.000 0.527 99 K N 0.329 120.855 120.400 0.210 0.000 2.026 99 K HA -0.184 4.136 4.320 0.001 0.000 0.208 99 K C 1.925 178.590 176.600 0.109 0.000 1.048 99 K CA 1.704 58.097 56.287 0.177 0.000 0.929 99 K CB -0.228 32.320 32.500 0.081 0.000 0.713 99 K HN 0.390 nan 8.250 nan 0.000 0.439 100 E N 0.566 120.804 120.200 0.063 0.000 2.160 100 E HA -0.159 4.191 4.350 0.001 0.000 0.195 100 E C 1.720 178.349 176.600 0.048 0.000 0.991 100 E CA 0.898 57.321 56.400 0.039 0.000 0.810 100 E CB 0.161 29.869 29.700 0.013 0.000 0.742 100 E HN 0.123 nan 8.360 nan 0.000 0.466 101 K N -0.593 119.852 120.400 0.076 0.000 2.365 101 K HA 0.017 4.337 4.320 0.001 0.000 0.197 101 K C 1.062 177.696 176.600 0.057 0.000 1.042 101 K CA 0.745 57.070 56.287 0.064 0.000 0.987 101 K CB 0.652 33.206 32.500 0.091 0.000 0.779 101 K HN 0.260 nan 8.250 nan 0.000 0.484 102 G N 2.640 111.489 108.800 0.083 0.000 2.221 102 G HA2 -0.268 3.693 3.960 0.001 0.000 0.265 102 G HA3 -0.268 3.693 3.960 0.001 0.000 0.265 102 G C -0.044 174.877 174.900 0.035 0.000 1.041 102 G CA 0.332 45.468 45.100 0.060 0.000 0.807 102 G HN 0.388 nan 8.290 nan 0.000 0.502 103 I N -0.320 120.296 120.570 0.076 0.000 2.404 103 I HA 0.524 4.695 4.170 0.001 0.000 0.293 103 I C 0.505 176.605 176.117 -0.029 0.000 0.992 103 I CA -1.199 60.093 61.300 -0.013 0.000 1.149 103 I CB 0.781 38.751 38.000 -0.051 0.000 1.315 103 I HN 0.036 nan 8.210 nan 0.000 0.446 104 K N 5.656 125.938 120.400 -0.196 0.000 2.202 104 K HA 0.676 4.996 4.320 0.001 0.000 0.264 104 K C -0.685 175.757 176.600 -0.263 0.000 1.010 104 K CA -0.385 55.672 56.287 -0.384 0.000 0.940 104 K CB 1.230 33.502 32.500 -0.380 0.000 0.983 104 K HN 0.670 nan 8.250 nan 0.000 0.475 105 A N 2.140 124.858 122.820 -0.171 0.000 2.606 105 A HA 0.596 4.917 4.320 0.001 0.000 0.293 105 A C -1.309 176.152 177.584 -0.205 0.000 1.082 105 A CA -0.797 51.086 52.037 -0.258 0.000 0.685 105 A CB 0.921 19.609 19.000 -0.519 0.000 1.284 105 A HN 0.614 nan 8.150 nan 0.000 0.408 106 I N 0.817 121.133 120.570 -0.423 0.000 2.441 106 I HA 0.576 4.747 4.170 0.001 0.000 0.295 106 I C -1.088 174.725 176.117 -0.507 0.000 0.994 106 I CA -0.324 60.795 61.300 -0.302 0.000 1.144 106 I CB 1.593 39.442 38.000 -0.252 0.000 1.314 106 I HN 0.573 nan 8.210 nan 0.000 0.445 107 F N 2.971 122.936 119.950 0.025 0.000 2.556 107 F HA 0.491 5.018 4.527 0.000 0.000 0.327 107 F C 0.249 176.073 175.800 0.041 0.000 1.059 107 F CA -0.807 57.219 58.000 0.044 0.000 0.953 107 F CB 1.138 40.170 39.000 0.053 0.000 1.227 107 F HN 0.298 nan 8.300 nan 0.000 0.478 108 Q N 0.239 120.175 119.800 0.227 0.000 2.212 108 Q HA 0.298 4.638 4.340 0.001 0.000 0.238 108 Q C 1.225 177.317 176.000 0.154 0.000 0.955 108 Q CA -0.107 55.788 55.803 0.153 0.000 0.906 108 Q CB 0.929 29.731 28.738 0.106 0.000 1.215 108 Q HN 0.912 nan 8.270 nan 0.000 0.478 109 G N 0.366 109.245 108.800 0.132 0.000 2.527 109 G HA2 -0.192 3.768 3.960 0.001 0.000 0.219 109 G HA3 -0.192 3.768 3.960 0.001 0.000 0.219 109 G C 1.114 176.059 174.900 0.074 0.000 1.117 109 G CA 0.815 45.988 45.100 0.121 0.000 0.759 109 G HN 0.666 nan 8.290 nan 0.000 0.556 110 G N -0.087 108.750 108.800 0.061 0.000 2.484 110 G HA2 0.031 3.992 3.960 0.001 0.000 0.218 110 G HA3 0.031 3.992 3.960 0.001 0.000 0.218 110 G C 0.760 175.658 174.900 -0.003 0.000 1.130 110 G CA 0.039 45.147 45.100 0.014 0.000 0.784 110 G HN 0.339 nan 8.290 nan 0.000 0.543 111 E N 0.660 120.876 120.200 0.026 0.000 2.392 111 E HA 0.242 4.592 4.350 0.001 0.000 0.256 111 E C 0.012 176.594 176.600 -0.031 0.000 1.145 111 E CA -0.082 56.305 56.400 -0.022 0.000 0.929 111 E CB 0.742 30.410 29.700 -0.054 0.000 0.998 111 E HN 0.225 nan 8.360 nan 0.000 0.442 112 K N 0.853 121.216 120.400 -0.063 0.000 2.218 112 K HA 0.055 4.375 4.320 0.001 0.000 0.276 112 K C 1.000 177.593 176.600 -0.011 0.000 1.022 112 K CA -0.194 56.075 56.287 -0.031 0.000 0.946 112 K CB 0.678 33.151 32.500 -0.046 0.000 1.000 112 K HN 0.500 nan 8.250 nan 0.000 0.468 113 H N 2.945 121.995 119.070 -0.032 0.000 2.319 113 H HA -0.178 4.378 4.556 0.001 0.000 0.299 113 H C 1.177 176.487 175.328 -0.030 0.000 1.092 113 H CA 2.560 58.600 56.048 -0.013 0.000 1.302 113 H CB 0.402 30.171 29.762 0.011 0.000 1.373 113 H HN 0.734 nan 8.280 nan 0.000 0.497 114 E N 0.326 120.512 120.200 -0.024 0.000 2.118 114 E HA -0.163 4.187 4.350 0.001 0.000 0.195 114 E C 1.561 178.069 176.600 -0.152 0.000 0.992 114 E CA 1.528 57.875 56.400 -0.089 0.000 0.804 114 E CB -0.311 29.381 29.700 -0.014 0.000 0.741 114 E HN 0.592 nan 8.360 nan 0.000 0.458 115 D N 0.076 120.383 120.400 -0.154 0.000 2.219 115 D HA -0.075 4.565 4.640 0.001 0.000 0.205 115 D C 1.505 177.642 176.300 -0.271 0.000 0.970 115 D CA 0.756 54.637 54.000 -0.198 0.000 0.851 115 D CB 0.041 40.718 40.800 -0.206 0.000 0.943 115 D HN 0.226 nan 8.370 nan 0.000 0.488 116 I N -1.281 119.113 120.570 -0.294 0.000 3.081 116 I HA 0.193 4.364 4.170 0.001 0.000 0.274 116 I C 2.041 178.039 176.117 -0.198 0.000 1.178 116 I CA 0.912 62.033 61.300 -0.300 0.000 1.460 116 I CB -0.511 37.327 38.000 -0.269 0.000 1.137 116 I HN 0.165 nan 8.210 nan 0.000 0.443 117 G N 1.116 109.733 108.800 -0.305 0.000 2.279 117 G HA2 -0.212 3.748 3.960 0.001 0.000 0.223 117 G HA3 -0.212 3.748 3.960 0.001 0.000 0.223 117 G C -0.032 174.683 174.900 -0.308 0.000 1.015 117 G CA 0.229 45.170 45.100 -0.265 0.000 0.621 117 G HN 0.258 nan 8.290 nan 0.000 0.506 118 L N 0.927 122.013 121.223 -0.227 0.000 2.506 118 L HA 0.849 5.190 4.340 0.001 0.000 0.257 118 L C -0.631 176.345 176.870 0.177 0.000 0.964 118 L CA -0.397 54.465 54.840 0.036 0.000 0.836 118 L CB 2.176 44.289 42.059 0.090 0.000 1.384 118 L HN 0.209 nan 8.230 nan 0.000 0.410 119 S N 2.466 118.373 115.700 0.345 0.000 2.600 119 S HA 0.771 5.241 4.470 0.001 0.000 0.300 119 S C -1.468 173.312 174.600 0.300 0.000 1.087 119 S CA -0.363 58.033 58.200 0.326 0.000 0.965 119 S CB 1.692 65.087 63.200 0.326 0.000 1.089 119 S HN 0.480 nan 8.310 nan 0.000 0.496 120 F N 2.211 122.226 119.950 0.108 0.000 2.565 120 F HA 0.595 5.122 4.527 0.001 0.000 0.313 120 F C -0.758 175.090 175.800 0.081 0.000 1.091 120 F CA -0.482 57.564 58.000 0.077 0.000 0.915 120 F CB 1.400 40.430 39.000 0.050 0.000 1.208 120 F HN 0.576 nan 8.300 nan 0.000 0.453 121 N N 3.069 121.442 118.700 -0.546 0.000 2.478 121 N HA 0.113 4.854 4.740 0.001 0.000 0.291 121 N C 0.185 175.227 175.510 -0.781 0.000 1.090 121 N CA 0.242 53.041 53.050 -0.419 0.000 0.911 121 N CB 2.081 40.491 38.487 -0.129 0.000 1.546 121 N HN 0.786 nan 8.380 nan 0.000 0.500 122 S N 3.414 118.748 115.700 -0.609 0.000 2.368 122 S HA -0.229 4.242 4.470 0.001 0.000 0.226 122 S C 1.732 176.195 174.600 -0.228 0.000 1.044 122 S CA 1.005 59.011 58.200 -0.323 0.000 1.062 122 S CB -0.296 62.947 63.200 0.073 0.000 0.931 122 S HN 0.560 nan 8.310 nan 0.000 0.440 123 L N 1.420 122.538 121.223 -0.175 0.000 2.131 123 L HA 0.140 4.480 4.340 0.001 0.000 0.206 123 L C 2.563 179.358 176.870 -0.124 0.000 1.087 123 L CA 1.580 56.324 54.840 -0.160 0.000 0.767 123 L CB -0.647 41.372 42.059 -0.066 0.000 0.917 123 L HN 0.333 nan 8.230 nan 0.000 0.441 124 S N 0.803 116.438 115.700 -0.109 0.000 2.357 124 S HA -0.048 4.423 4.470 0.001 0.000 0.221 124 S C 0.914 175.478 174.600 -0.059 0.000 1.031 124 S CA 1.350 59.514 58.200 -0.060 0.000 0.982 124 S CB -0.317 62.857 63.200 -0.044 0.000 0.853 124 S HN 0.725 nan 8.310 nan 0.000 0.458 125 N N -0.786 117.846 118.700 -0.113 0.000 2.498 125 N HA 0.032 4.773 4.740 0.001 0.000 0.272 125 N C 0.148 175.629 175.510 -0.049 0.000 1.534 125 N CA -0.434 52.587 53.050 -0.048 0.000 0.873 125 N CB -1.112 37.366 38.487 -0.015 0.000 1.415 125 N HN 0.236 nan 8.380 nan 0.000 0.496 126 Y N 1.893 122.048 120.300 -0.242 0.000 2.139 126 Y HA -0.235 4.315 4.550 0.000 0.000 0.282 126 Y C 1.447 177.429 175.900 0.136 0.000 1.179 126 Y CA 2.297 60.336 58.100 -0.102 0.000 1.161 126 Y CB 0.186 38.592 38.460 -0.090 0.000 0.970 126 Y HN 0.213 nan 8.280 nan 0.000 0.511 127 E N 0.293 120.660 120.200 0.278 0.000 2.204 127 E HA -0.176 4.175 4.350 0.001 0.000 0.195 127 E C 1.913 178.611 176.600 0.164 0.000 0.990 127 E CA 1.470 58.005 56.400 0.224 0.000 0.821 127 E CB -0.225 29.559 29.700 0.140 0.000 0.750 127 E HN 0.629 nan 8.360 nan 0.000 0.477 128 E N -0.134 120.143 120.200 0.128 0.000 2.265 128 E HA -0.060 4.290 4.350 0.001 0.000 0.196 128 E C 1.163 177.835 176.600 0.120 0.000 0.996 128 E CA 0.840 57.310 56.400 0.116 0.000 0.832 128 E CB 0.086 29.850 29.700 0.107 0.000 0.756 128 E HN 0.065 nan 8.360 nan 0.000 0.491 129 S N -0.249 115.528 115.700 0.129 0.000 2.540 129 S HA 0.009 4.479 4.470 0.001 0.000 0.218 129 S C 0.008 174.593 174.600 -0.024 0.000 0.977 129 S CA -0.458 57.779 58.200 0.061 0.000 0.918 129 S CB 0.041 63.293 63.200 0.087 0.000 0.806 129 S HN 0.274 nan 8.310 nan 0.000 0.496 130 Y N 3.088 123.342 120.300 -0.078 0.000 2.802 130 Y HA 0.298 4.848 4.550 0.001 0.000 0.351 130 Y C 1.275 177.145 175.900 -0.049 0.000 1.237 130 Y CA 0.607 58.663 58.100 -0.074 0.000 1.599 130 Y CB -0.566 37.899 38.460 0.008 0.000 1.214 130 Y HN 0.325 nan 8.280 nan 0.000 0.520 131 G N 3.632 112.092 108.800 -0.566 0.000 2.148 131 G HA2 -0.258 3.702 3.960 0.001 0.000 0.254 131 G HA3 -0.258 3.702 3.960 0.001 0.000 0.254 131 G C 0.393 175.162 174.900 -0.218 0.000 0.981 131 G CA 0.130 44.979 45.100 -0.418 0.000 0.670 131 G HN 0.470 nan 8.290 nan 0.000 0.528 132 K N 0.057 120.351 120.400 -0.177 0.000 2.362 132 K HA 0.477 4.797 4.320 0.001 0.000 0.245 132 K C 0.955 177.430 176.600 -0.209 0.000 1.040 132 K CA -0.410 55.799 56.287 -0.130 0.000 0.961 132 K CB 0.374 32.839 32.500 -0.059 0.000 1.252 132 K HN 0.009 nan 8.250 nan 0.000 0.503 133 D N -0.742 119.518 120.400 -0.234 0.000 2.369 133 D HA 0.030 4.671 4.640 0.001 0.000 0.231 133 D C -0.089 175.770 176.300 -0.734 0.000 0.967 133 D CA 1.285 54.981 54.000 -0.508 0.000 0.905 133 D CB 0.200 40.679 40.800 -0.535 0.000 1.044 133 D HN 0.288 nan 8.370 nan 0.000 0.487 134 Y N -0.618 119.696 120.300 0.024 0.000 2.442 134 Y HA 0.517 5.067 4.550 0.000 0.000 0.344 134 Y C 0.049 176.004 175.900 0.091 0.000 0.976 134 Y CA -0.813 57.353 58.100 0.109 0.000 1.040 134 Y CB 2.460 41.046 38.460 0.211 0.000 1.228 134 Y HN -0.372 nan 8.280 nan 0.000 0.451 135 T N 2.666 117.385 114.554 0.274 0.000 2.894 135 T HA 0.467 4.817 4.350 0.001 0.000 0.309 135 T C -1.647 173.203 174.700 0.250 0.000 1.208 135 T CA -0.870 61.343 62.100 0.187 0.000 1.016 135 T CB 1.308 70.213 68.868 0.062 0.000 1.192 135 T HN 0.701 nan 8.240 nan 0.000 0.491 136 R N 3.517 124.159 120.500 0.237 0.000 2.246 136 R HA 0.579 4.920 4.340 0.001 0.000 0.332 136 R C -0.838 175.608 176.300 0.245 0.000 0.974 136 R CA -0.477 55.772 56.100 0.249 0.000 0.837 136 R CB 0.626 31.049 30.300 0.205 0.000 1.145 136 R HN 0.500 nan 8.270 nan 0.000 0.467 137 V N 6.351 126.389 119.914 0.208 0.000 2.485 137 V HA -0.014 4.106 4.120 0.001 0.000 0.287 137 V C 0.912 177.135 176.094 0.214 0.000 1.022 137 V CA -0.230 62.218 62.300 0.245 0.000 1.067 137 V CB 0.704 32.634 31.823 0.178 0.000 0.967 137 V HN 0.575 nan 8.190 nan 0.000 0.479 138 V N 3.571 123.611 119.914 0.210 0.000 3.139 138 V HA 0.341 4.461 4.120 0.001 0.000 0.307 138 V C 0.918 177.110 176.094 0.164 0.000 1.095 138 V CA -0.116 62.287 62.300 0.171 0.000 1.160 138 V CB 0.680 32.588 31.823 0.143 0.000 1.003 138 V HN 1.016 nan 8.190 nan 0.000 0.489 139 S N 2.349 118.149 115.700 0.166 0.000 2.592 139 S HA -0.023 4.447 4.470 0.001 0.000 0.256 139 S C 1.513 176.221 174.600 0.180 0.000 1.369 139 S CA 0.002 58.305 58.200 0.172 0.000 0.984 139 S CB 0.094 63.416 63.200 0.204 0.000 0.919 139 S HN 1.662 nan 8.310 nan 0.000 0.576 140 C N 0.471 119.885 119.300 0.191 0.000 2.398 140 C HA -0.086 4.374 4.460 0.001 0.000 0.276 140 C C 2.485 177.622 174.990 0.244 0.000 1.222 140 C CA 1.088 60.229 59.018 0.205 0.000 1.746 140 C CB -2.045 25.836 27.740 0.235 0.000 2.039 140 C HN 0.877 nan 8.230 nan 0.000 0.470 141 N N 1.025 119.884 118.700 0.264 0.000 2.216 141 N HA -0.060 4.680 4.740 0.001 0.000 0.183 141 N C 1.858 177.491 175.510 0.205 0.000 1.017 141 N CA 1.911 55.118 53.050 0.262 0.000 0.861 141 N CB -0.563 38.007 38.487 0.138 0.000 0.986 141 N HN 0.625 nan 8.380 nan 0.000 0.428 142 T N 0.344 115.007 114.554 0.181 0.000 2.737 142 T HA -0.073 4.277 4.350 0.001 0.000 0.265 142 T C 1.920 176.691 174.700 0.118 0.000 1.038 142 T CA 1.417 63.587 62.100 0.116 0.000 1.144 142 T CB -0.512 68.420 68.868 0.106 0.000 0.866 142 T HN 0.248 nan 8.240 nan 0.000 0.434 143 T N 1.255 115.893 114.554 0.139 0.000 2.720 143 T HA -0.089 4.262 4.350 0.001 0.000 0.268 143 T C 2.237 177.018 174.700 0.135 0.000 1.037 143 T CA 1.438 63.615 62.100 0.128 0.000 1.144 143 T CB -0.901 68.050 68.868 0.138 0.000 0.864 143 T HN 0.530 nan 8.240 nan 0.000 0.444 144 G N 1.141 110.049 108.800 0.180 0.000 2.421 144 G HA2 -0.141 3.819 3.960 0.001 0.000 0.216 144 G HA3 -0.141 3.819 3.960 0.001 0.000 0.216 144 G C 1.513 176.547 174.900 0.223 0.000 1.171 144 G CA 0.533 45.755 45.100 0.203 0.000 0.775 144 G HN 0.444 nan 8.290 nan 0.000 0.543 145 L N -0.017 121.336 121.223 0.216 0.000 2.046 145 L HA -0.106 4.235 4.340 0.001 0.000 0.208 145 L C 3.038 179.981 176.870 0.122 0.000 1.077 145 L CA 0.796 55.719 54.840 0.138 0.000 0.747 145 L CB -0.475 41.587 42.059 0.005 0.000 0.896 145 L HN 0.256 nan 8.230 nan 0.000 0.432 146 C N -0.604 118.754 119.300 0.097 0.000 2.440 146 C HA -0.090 4.370 4.460 0.001 0.000 0.278 146 C C 2.877 177.918 174.990 0.085 0.000 1.295 146 C CA 0.221 59.287 59.018 0.080 0.000 1.738 146 C CB -0.987 26.785 27.740 0.054 0.000 1.987 146 C HN 0.413 nan 8.230 nan 0.000 0.492 147 R N 0.981 121.529 120.500 0.080 0.000 2.105 147 R HA -0.135 4.205 4.340 0.001 0.000 0.239 147 R C 2.144 178.470 176.300 0.043 0.000 1.135 147 R CA 2.215 58.349 56.100 0.057 0.000 0.967 147 R CB -1.151 29.174 30.300 0.041 0.000 0.861 147 R HN 0.776 nan 8.270 nan 0.000 0.442 148 T N -2.664 111.919 114.554 0.048 0.000 3.000 148 T HA 0.189 4.540 4.350 0.001 0.000 0.248 148 T C 2.100 176.946 174.700 0.242 0.000 1.034 148 T CA -0.155 61.953 62.100 0.015 0.000 1.060 148 T CB -0.092 68.611 68.868 -0.275 0.000 0.983 148 T HN 0.023 nan 8.240 nan 0.000 0.482 149 L N 0.599 121.961 121.223 0.231 0.000 2.072 149 L HA 0.092 4.432 4.340 0.001 0.000 0.205 149 L C 2.802 179.804 176.870 0.221 0.000 1.079 149 L CA 1.219 56.203 54.840 0.240 0.000 0.752 149 L CB -0.487 41.672 42.059 0.166 0.000 0.906 149 L HN 0.219 nan 8.230 nan 0.000 0.436 150 K N 0.925 121.429 120.400 0.174 0.000 2.001 150 K HA -0.168 4.153 4.320 0.001 0.000 0.214 150 K C -0.631 176.075 176.600 0.176 0.000 1.050 150 K CA 1.903 58.291 56.287 0.168 0.000 0.934 150 K CB -1.428 31.137 32.500 0.108 0.000 0.718 150 K HN 0.081 nan 8.250 nan 0.000 0.443 151 P HA -0.125 nan 4.420 nan 0.000 0.215 151 P C 1.262 178.630 177.300 0.113 0.000 1.153 151 P CA 1.337 64.518 63.100 0.135 0.000 0.853 151 P CB -0.049 31.774 31.700 0.204 0.000 0.788 152 L N -1.810 119.557 121.223 0.241 0.000 2.093 152 L HA -0.195 4.145 4.340 0.001 0.000 0.208 152 L C 2.707 179.734 176.870 0.262 0.000 1.085 152 L CA 1.478 56.497 54.840 0.298 0.000 0.755 152 L CB -1.073 41.223 42.059 0.395 0.000 0.904 152 L HN 0.077 nan 8.230 nan 0.000 0.435 153 H N 0.482 119.626 119.070 0.123 0.000 2.326 153 H HA -0.162 4.394 4.556 -0.000 0.000 0.301 153 H C 1.833 177.173 175.328 0.019 0.000 1.081 153 H CA 1.795 57.894 56.048 0.085 0.000 1.334 153 H CB -0.052 29.755 29.762 0.075 0.000 1.385 153 H HN 0.201 nan 8.280 nan 0.000 0.504 154 D N -0.724 119.614 120.400 -0.102 0.000 2.117 154 D HA -0.104 4.536 4.640 0.001 0.000 0.197 154 D C 2.273 178.415 176.300 -0.264 0.000 0.987 154 D CA 1.506 55.384 54.000 -0.203 0.000 0.829 154 D CB -0.195 40.546 40.800 -0.100 0.000 0.961 154 D HN 0.331 nan 8.370 nan 0.000 0.460 155 S N -0.630 114.847 115.700 -0.372 0.000 2.377 155 S HA 0.002 4.473 4.470 0.001 0.000 0.223 155 S C 1.326 175.453 174.600 -0.789 0.000 1.030 155 S CA 0.621 58.385 58.200 -0.726 0.000 0.970 155 S CB 0.005 62.437 63.200 -1.280 0.000 0.830 155 S HN 0.205 nan 8.310 nan 0.000 0.473 156 F N 0.443 120.381 119.950 -0.020 0.000 2.752 156 F HA 0.441 4.969 4.527 0.001 0.000 0.310 156 F C 1.200 177.011 175.800 0.017 0.000 1.097 156 F CA -0.069 57.929 58.000 -0.004 0.000 1.238 156 F CB -0.156 38.848 39.000 0.007 0.000 1.061 156 F HN 0.202 nan 8.300 nan 0.000 0.591 157 G N 2.472 111.360 108.800 0.146 0.000 3.429 157 G HA2 -0.224 3.736 3.960 0.001 0.000 0.605 157 G HA3 -0.224 3.736 3.960 0.001 0.000 0.605 157 G C -0.511 174.581 174.900 0.319 0.000 0.973 157 G CA -0.804 44.397 45.100 0.169 0.000 0.774 157 G HN 0.215 nan 8.290 nan 0.000 0.422 158 I N 2.587 123.471 120.570 0.522 0.000 2.416 158 I HA 0.182 4.353 4.170 0.001 0.000 0.288 158 I C 1.530 177.732 176.117 0.141 0.000 1.051 158 I CA -0.118 61.331 61.300 0.249 0.000 1.375 158 I CB 1.469 39.531 38.000 0.103 0.000 1.407 158 I HN 0.703 nan 8.210 nan 0.000 0.516 159 K N 6.252 126.715 120.400 0.106 0.000 2.141 159 K HA 0.143 4.463 4.320 0.001 0.000 0.202 159 K C 0.453 177.079 176.600 0.043 0.000 1.045 159 K CA 0.766 57.094 56.287 0.070 0.000 0.971 159 K CB 0.508 33.047 32.500 0.064 0.000 0.795 159 K HN 0.533 nan 8.250 nan 0.000 0.459 160 K N 0.499 120.928 120.400 0.048 0.000 2.557 160 K HA 0.243 4.564 4.320 0.001 0.000 0.257 160 K C -1.946 174.679 176.600 0.042 0.000 0.933 160 K CA -0.667 55.639 56.287 0.032 0.000 0.820 160 K CB 2.396 34.914 32.500 0.029 0.000 1.330 160 K HN -0.113 nan 8.250 nan 0.000 0.432 161 V N 3.838 123.766 119.914 0.024 0.000 2.495 161 V HA 0.545 4.666 4.120 0.001 0.000 0.298 161 V C -0.620 175.475 176.094 0.002 0.000 1.031 161 V CA -0.760 61.556 62.300 0.028 0.000 0.871 161 V CB 1.685 33.521 31.823 0.022 0.000 0.988 161 V HN 0.690 nan 8.190 nan 0.000 0.432 162 R N 3.004 123.502 120.500 -0.002 0.000 2.439 162 R HA 0.822 5.162 4.340 0.001 0.000 0.310 162 R C -0.704 175.556 176.300 -0.068 0.000 0.955 162 R CA -0.317 55.764 56.100 -0.032 0.000 0.853 162 R CB 2.049 32.335 30.300 -0.024 0.000 1.171 162 R HN 0.824 nan 8.270 nan 0.000 0.449 163 A N 2.518 125.279 122.820 -0.098 0.000 2.414 163 A HA 0.634 4.954 4.320 0.001 0.000 0.306 163 A C -1.022 176.468 177.584 -0.157 0.000 1.054 163 A CA -0.674 51.276 52.037 -0.146 0.000 0.724 163 A CB 1.780 20.660 19.000 -0.199 0.000 1.267 163 A HN 0.416 nan 8.150 nan 0.000 0.418 164 V N 3.928 123.751 119.914 -0.152 0.000 2.378 164 V HA 0.338 4.458 4.120 0.001 0.000 0.288 164 V C -0.655 175.354 176.094 -0.141 0.000 1.016 164 V CA -0.508 61.711 62.300 -0.134 0.000 0.840 164 V CB 1.200 32.964 31.823 -0.099 0.000 0.994 164 V HN 0.686 nan 8.190 nan 0.000 0.431 165 I N 5.753 126.205 120.570 -0.197 0.000 2.315 165 I HA 0.320 4.490 4.170 0.001 0.000 0.291 165 I C 0.122 176.192 176.117 -0.077 0.000 1.006 165 I CA -0.602 60.584 61.300 -0.192 0.000 1.265 165 I CB 1.469 39.172 38.000 -0.495 0.000 1.387 165 I HN 0.227 nan 8.210 nan 0.000 0.475 166 V N 8.024 127.955 119.914 0.027 0.000 2.304 166 V HA 0.358 4.478 4.120 0.001 0.000 0.269 166 V C 0.571 176.734 176.094 0.115 0.000 1.036 166 V CA -0.744 61.586 62.300 0.051 0.000 0.840 166 V CB 0.329 32.184 31.823 0.053 0.000 1.036 166 V HN 0.614 nan 8.190 nan 0.000 0.466 167 R N 3.666 124.226 120.500 0.101 0.000 2.404 167 R HA 0.572 4.913 4.340 0.001 0.000 0.291 167 R C 0.107 176.577 176.300 0.282 0.000 1.025 167 R CA -0.963 55.279 56.100 0.237 0.000 0.991 167 R CB 1.401 31.748 30.300 0.079 0.000 1.053 167 R HN 0.763 nan 8.270 nan 0.000 0.479 168 R N 0.661 121.407 120.500 0.409 0.000 2.543 168 R HA 0.141 4.481 4.340 0.001 0.000 0.277 168 R C 0.964 177.357 176.300 0.154 0.000 1.074 168 R CA 0.286 56.484 56.100 0.163 0.000 1.076 168 R CB 0.167 30.471 30.300 0.008 0.000 0.993 168 R HN 0.732 nan 8.270 nan 0.000 0.459 169 G N 1.068 109.926 108.800 0.097 0.000 2.404 169 G HA2 0.177 4.138 3.960 0.001 0.000 0.215 169 G HA3 0.177 4.138 3.960 0.001 0.000 0.215 169 G C 0.016 174.962 174.900 0.076 0.000 1.174 169 G CA 0.544 45.693 45.100 0.082 0.000 0.780 169 G HN 0.946 nan 8.290 nan 0.000 0.537 170 A N -0.788 122.068 122.820 0.059 0.000 2.604 170 A HA 0.542 4.862 4.320 0.001 0.000 0.295 170 A C -1.541 176.063 177.584 0.033 0.000 1.067 170 A CA -0.671 51.395 52.037 0.049 0.000 0.683 170 A CB 0.967 19.992 19.000 0.043 0.000 1.281 170 A HN 0.027 nan 8.150 nan 0.000 0.407 171 D N 1.592 122.009 120.400 0.028 0.000 2.378 171 D HA 0.220 4.860 4.640 0.001 0.000 0.238 171 D C -1.364 174.954 176.300 0.029 0.000 1.180 171 D CA -0.942 53.070 54.000 0.020 0.000 0.895 171 D CB 0.611 41.421 40.800 0.017 0.000 1.192 171 D HN 0.172 nan 8.370 nan 0.000 0.438 172 P HA -0.205 nan 4.420 nan 0.000 0.217 172 P C 0.756 178.077 177.300 0.035 0.000 1.162 172 P CA 2.182 65.301 63.100 0.032 0.000 0.901 172 P CB 0.154 31.875 31.700 0.034 0.000 0.793 173 A N -1.370 121.479 122.820 0.048 0.000 2.206 173 A HA -0.081 4.240 4.320 0.001 0.000 0.211 173 A C 1.066 178.684 177.584 0.056 0.000 1.158 173 A CA 0.504 52.577 52.037 0.061 0.000 0.761 173 A CB -0.852 18.209 19.000 0.101 0.000 0.801 173 A HN 0.270 nan 8.150 nan 0.000 0.473 174 Q N 0.478 120.306 119.800 0.046 0.000 2.369 174 Q HA 0.251 4.592 4.340 0.001 0.000 0.247 174 Q C 0.775 176.797 176.000 0.036 0.000 1.083 174 Q CA -0.091 55.738 55.803 0.042 0.000 0.905 174 Q CB 0.934 29.695 28.738 0.038 0.000 1.305 174 Q HN 0.429 nan 8.270 nan 0.000 0.465 175 V N -0.888 119.047 119.914 0.035 0.000 3.647 175 V HA 0.007 4.127 4.120 0.001 0.000 0.279 175 V C 1.414 177.523 176.094 0.025 0.000 1.314 175 V CA 0.898 63.215 62.300 0.028 0.000 1.125 175 V CB 0.395 32.233 31.823 0.025 0.000 0.907 175 V HN 0.619 nan 8.190 nan 0.000 0.434 176 S N -1.212 114.505 115.700 0.027 0.000 2.556 176 S HA 0.308 4.779 4.470 0.001 0.000 0.216 176 S C 0.644 175.259 174.600 0.024 0.000 0.970 176 S CA -0.287 57.927 58.200 0.024 0.000 0.912 176 S CB -0.209 63.005 63.200 0.024 0.000 0.790 176 S HN 0.621 nan 8.310 nan 0.000 0.504 177 K N 0.869 121.285 120.400 0.027 0.000 2.156 177 K HA 0.622 4.942 4.320 0.001 0.000 0.254 177 K C 0.347 176.965 176.600 0.029 0.000 0.950 177 K CA -0.461 55.844 56.287 0.029 0.000 0.849 177 K CB 1.749 34.269 32.500 0.034 0.000 1.100 177 K HN 0.292 nan 8.250 nan 0.000 0.434 178 G N 1.729 110.546 108.800 0.028 0.000 2.702 178 G HA2 0.503 4.463 3.960 0.001 0.000 0.254 178 G HA3 0.503 4.463 3.960 0.001 0.000 0.254 178 G C -2.501 172.419 174.900 0.034 0.000 1.380 178 G CA -0.839 44.278 45.100 0.028 0.000 1.042 178 G HN 0.371 nan 8.290 nan 0.000 0.557 179 P HA 0.373 nan 4.420 nan 0.000 0.284 179 P C 0.616 177.930 177.300 0.023 0.000 1.258 179 P CA -0.548 62.568 63.100 0.026 0.000 0.824 179 P CB 2.235 33.949 31.700 0.025 0.000 1.038 180 I N 0.510 121.091 120.570 0.019 0.000 2.353 180 I HA -0.100 4.070 4.170 0.001 0.000 0.248 180 I C 0.789 176.915 176.117 0.016 0.000 1.119 180 I CA 1.440 62.750 61.300 0.017 0.000 1.417 180 I CB -0.143 37.866 38.000 0.014 0.000 1.078 180 I HN 0.394 nan 8.210 nan 0.000 0.421 181 N N 0.795 119.504 118.700 0.015 0.000 2.946 181 N HA 0.493 5.234 4.740 0.001 0.000 0.213 181 N C -1.338 174.179 175.510 0.012 0.000 1.440 181 N CA 0.113 53.170 53.050 0.013 0.000 0.745 181 N CB 0.810 39.303 38.487 0.010 0.000 1.471 181 N HN 0.198 nan 8.380 nan 0.000 0.569 182 A N 1.200 124.029 122.820 0.014 0.000 2.566 182 A HA 0.676 4.996 4.320 0.001 0.000 0.290 182 A C -1.614 175.979 177.584 0.016 0.000 1.071 182 A CA -0.576 51.469 52.037 0.013 0.000 0.658 182 A CB 0.793 19.801 19.000 0.014 0.000 1.285 182 A HN 0.227 nan 8.150 nan 0.000 0.427 183 I N 0.946 121.524 120.570 0.013 0.000 2.378 183 I HA 0.447 4.617 4.170 0.001 0.000 0.291 183 I C -0.968 175.158 176.117 0.015 0.000 0.992 183 I CA -0.283 61.026 61.300 0.015 0.000 1.154 183 I CB 1.566 39.571 38.000 0.009 0.000 1.315 183 I HN 0.441 nan 8.210 nan 0.000 0.448 184 I N 8.006 128.588 120.570 0.020 0.000 2.382 184 I HA 0.344 4.515 4.170 0.001 0.000 0.285 184 I C -2.348 173.782 176.117 0.021 0.000 1.007 184 I CA -2.061 59.251 61.300 0.021 0.000 1.142 184 I CB 1.277 39.293 38.000 0.026 0.000 1.289 184 I HN 0.201 nan 8.210 nan 0.000 0.453 185 P HA -0.077 nan 4.420 nan 0.000 0.263 185 P C -0.523 176.792 177.300 0.026 0.000 1.175 185 P CA 0.314 63.423 63.100 0.016 0.000 0.761 185 P CB 0.337 32.044 31.700 0.011 0.000 0.794 186 N N 3.232 121.953 118.700 0.036 0.000 2.750 186 N HA 0.217 4.957 4.740 0.001 0.000 0.253 186 N C -2.746 172.809 175.510 0.075 0.000 1.408 186 N CA -1.486 51.597 53.050 0.055 0.000 0.780 186 N CB 1.092 39.620 38.487 0.069 0.000 1.191 186 N HN 0.199 nan 8.380 nan 0.000 0.511 187 P HA 0.495 nan 4.420 nan 0.000 0.289 187 P C -2.365 174.950 177.300 0.025 0.000 1.300 187 P CA -1.011 62.110 63.100 0.035 0.000 0.828 187 P CB 1.350 33.067 31.700 0.030 0.000 1.235 188 P HA 0.007 nan 4.420 nan 0.000 0.222 188 P C 0.377 177.683 177.300 0.009 0.000 1.153 188 P CA 1.221 64.327 63.100 0.011 0.000 0.798 188 P CB 0.185 31.890 31.700 0.008 0.000 0.796 189 K N 0.949 121.356 120.400 0.011 0.000 2.349 189 K HA 0.256 4.577 4.320 0.001 0.000 0.288 189 K C -0.311 176.295 176.600 0.011 0.000 1.058 189 K CA -0.243 56.050 56.287 0.008 0.000 0.953 189 K CB -0.092 32.413 32.500 0.008 0.000 0.997 189 K HN -0.025 nan 8.250 nan 0.000 0.477 190 L N 5.010 126.237 121.223 0.006 0.000 2.358 190 L HA 0.563 4.903 4.340 0.001 0.000 0.268 190 L C -1.781 175.091 176.870 0.004 0.000 1.032 190 L CA -2.405 52.438 54.840 0.005 0.000 0.805 190 L CB 0.812 42.870 42.059 -0.001 0.000 1.253 190 L HN 0.640 nan 8.230 nan 0.000 0.452 191 P HA 0.247 nan 4.420 nan 0.000 0.276 191 P C -0.647 176.663 177.300 0.017 0.000 1.261 191 P CA -0.656 62.446 63.100 0.003 0.000 0.800 191 P CB 0.786 32.483 31.700 -0.005 0.000 1.066 192 S N -0.476 115.242 115.700 0.031 0.000 2.640 192 S HA 0.056 4.527 4.470 0.001 0.000 0.262 192 S C 1.279 175.900 174.600 0.036 0.000 1.232 192 S CA 0.389 58.629 58.200 0.067 0.000 0.988 192 S CB -0.136 63.152 63.200 0.147 0.000 1.034 192 S HN 0.704 nan 8.310 nan 0.000 0.569 193 H N -0.503 118.524 119.070 -0.071 0.000 2.470 193 H HA 0.078 4.635 4.556 0.001 0.000 0.289 193 H C 1.488 176.681 175.328 -0.225 0.000 1.033 193 H CA 1.857 57.800 56.048 -0.175 0.000 1.331 193 H CB -0.861 28.755 29.762 -0.244 0.000 1.414 193 H HN 0.798 nan 8.280 nan 0.000 0.545 194 H N 0.119 118.764 119.070 -0.708 0.000 2.352 194 H HA -0.040 4.516 4.556 0.000 0.000 0.299 194 H C 2.544 177.713 175.328 -0.264 0.000 1.097 194 H CA 1.650 57.346 56.048 -0.587 0.000 1.311 194 H CB -0.524 28.968 29.762 -0.450 0.000 1.377 194 H HN 0.588 nan 8.280 nan 0.000 0.504 195 G N 1.065 109.823 108.800 -0.070 0.000 2.511 195 G HA2 -0.215 3.745 3.960 0.001 0.000 0.216 195 G HA3 -0.215 3.745 3.960 0.001 0.000 0.216 195 G C -0.602 174.267 174.900 -0.051 0.000 1.218 195 G CA 0.891 45.961 45.100 -0.051 0.000 0.788 195 G HN 0.348 nan 8.290 nan 0.000 0.560 196 P HA -0.052 nan 4.420 nan 0.000 0.216 196 P C 1.055 178.327 177.300 -0.046 0.000 1.150 196 P CA 1.541 64.619 63.100 -0.037 0.000 0.843 196 P CB -0.003 31.689 31.700 -0.013 0.000 0.787 197 D N -1.397 118.984 120.400 -0.032 0.000 2.144 197 D HA -0.107 4.534 4.640 0.001 0.000 0.200 197 D C 1.848 178.132 176.300 -0.027 0.000 0.978 197 D CA 0.646 54.641 54.000 -0.008 0.000 0.833 197 D CB -0.486 40.347 40.800 0.055 0.000 0.961 197 D HN -0.150 nan 8.370 nan 0.000 0.470 198 V N 0.713 120.605 119.914 -0.037 0.000 2.295 198 V HA -0.233 3.888 4.120 0.001 0.000 0.246 198 V C 2.097 178.167 176.094 -0.040 0.000 1.049 198 V CA 1.616 63.901 62.300 -0.026 0.000 1.024 198 V CB -0.347 31.461 31.823 -0.026 0.000 0.648 198 V HN 0.245 nan 8.190 nan 0.000 0.447 199 K N 0.430 120.796 120.400 -0.056 0.000 2.360 199 K HA -0.151 4.169 4.320 0.001 0.000 0.201 199 K C 1.980 178.522 176.600 -0.097 0.000 1.046 199 K CA 1.659 57.906 56.287 -0.067 0.000 0.940 199 K CB -0.443 32.018 32.500 -0.064 0.000 0.748 199 K HN 0.747 nan 8.250 nan 0.000 0.465 200 T N -2.020 112.449 114.554 -0.143 0.000 3.035 200 T HA -0.032 4.319 4.350 0.001 0.000 0.268 200 T C 1.739 176.389 174.700 -0.083 0.000 1.109 200 T CA 0.960 62.914 62.100 -0.243 0.000 1.119 200 T CB -0.068 68.522 68.868 -0.463 0.000 0.900 200 T HN 0.134 nan 8.240 nan 0.000 0.503 201 V N -2.738 117.154 119.914 -0.037 0.000 3.497 201 V HA 0.618 4.739 4.120 0.001 0.000 0.272 201 V C -0.131 175.958 176.094 -0.009 0.000 1.474 201 V CA -0.607 61.688 62.300 -0.008 0.000 1.025 201 V CB 0.315 32.136 31.823 -0.004 0.000 0.820 201 V HN 0.346 nan 8.190 nan 0.000 0.437 202 L N 1.527 122.740 121.223 -0.016 0.000 2.482 202 L HA 0.721 5.061 4.340 0.001 0.000 0.269 202 L C -1.272 175.575 176.870 -0.038 0.000 0.967 202 L CA -0.198 54.635 54.840 -0.011 0.000 0.851 202 L CB 1.766 43.822 42.059 -0.005 0.000 1.242 202 L HN 0.138 nan 8.230 nan 0.000 0.404 203 D N 5.929 126.312 120.400 -0.028 0.000 2.508 203 D HA 0.365 5.005 4.640 0.001 0.000 0.224 203 D C -0.432 175.799 176.300 -0.115 0.000 1.171 203 D CA 0.252 54.227 54.000 -0.041 0.000 1.006 203 D CB -0.253 40.552 40.800 0.009 0.000 1.073 203 D HN 0.513 nan 8.370 nan 0.000 0.513 204 I N -1.083 119.406 120.570 -0.136 0.000 3.174 204 I HA 0.534 4.704 4.170 0.001 0.000 0.313 204 I C -0.532 175.532 176.117 -0.090 0.000 1.155 204 I CA -1.381 59.809 61.300 -0.182 0.000 0.977 204 I CB 1.848 39.694 38.000 -0.257 0.000 1.248 204 I HN -0.170 nan 8.210 nan 0.000 0.453 205 N N 3.378 122.038 118.700 -0.066 0.000 2.419 205 N HA 0.588 5.328 4.740 0.001 0.000 0.264 205 N C -1.368 174.125 175.510 -0.029 0.000 1.031 205 N CA -0.268 52.762 53.050 -0.033 0.000 0.951 205 N CB 1.070 39.548 38.487 -0.014 0.000 1.101 205 N HN 0.792 nan 8.380 nan 0.000 0.488 206 I N 1.693 122.245 120.570 -0.029 0.000 2.680 206 I HA 0.364 4.534 4.170 0.001 0.000 0.291 206 I C -1.782 174.318 176.117 -0.028 0.000 1.244 206 I CA -0.652 60.632 61.300 -0.027 0.000 1.042 206 I CB 1.823 39.802 38.000 -0.035 0.000 1.277 206 I HN 0.303 nan 8.210 nan 0.000 0.423 207 D N 5.614 125.997 120.400 -0.028 0.000 2.505 207 D HA 0.534 5.174 4.640 0.001 0.000 0.249 207 D C -0.774 175.499 176.300 -0.045 0.000 1.082 207 D CA 0.077 54.060 54.000 -0.030 0.000 0.839 207 D CB 2.433 43.220 40.800 -0.022 0.000 1.317 207 D HN 0.644 nan 8.370 nan 0.000 0.497 208 T N -1.155 113.372 114.554 -0.044 0.000 2.907 208 T HA 0.796 5.146 4.350 0.001 0.000 0.292 208 T C -0.108 174.566 174.700 -0.043 0.000 1.043 208 T CA -0.904 61.156 62.100 -0.067 0.000 1.003 208 T CB 1.604 70.426 68.868 -0.077 0.000 1.084 208 T HN 0.205 nan 8.240 nan 0.000 0.483 209 M N 1.495 121.054 119.600 -0.068 0.000 2.464 209 M HA 0.759 5.239 4.480 0.001 0.000 0.308 209 M C -0.735 175.520 176.300 -0.076 0.000 1.127 209 M CA -0.915 54.357 55.300 -0.047 0.000 0.913 209 M CB 2.568 35.139 32.600 -0.047 0.000 1.689 209 M HN 0.991 nan 8.290 nan 0.000 0.445 210 A N 1.851 124.650 122.820 -0.036 0.000 2.475 210 A HA 0.932 5.253 4.320 0.001 0.000 0.301 210 A C -1.039 176.540 177.584 -0.008 0.000 1.059 210 A CA -0.741 51.264 52.037 -0.052 0.000 0.710 210 A CB 1.650 20.641 19.000 -0.015 0.000 1.288 210 A HN 0.848 nan 8.150 nan 0.000 0.408 211 V N -0.637 119.272 119.914 -0.009 0.000 3.040 211 V HA 0.826 4.947 4.120 0.001 0.000 0.312 211 V C -0.690 175.423 176.094 0.032 0.000 1.115 211 V CA -0.875 61.433 62.300 0.013 0.000 0.998 211 V CB 1.626 33.452 31.823 0.006 0.000 1.042 211 V HN 0.739 nan 8.190 nan 0.000 0.433 212 I N 3.163 123.759 120.570 0.042 0.000 2.377 212 I HA 0.731 4.901 4.170 0.001 0.000 0.293 212 I C -0.110 176.037 176.117 0.051 0.000 0.987 212 I CA -0.849 60.487 61.300 0.060 0.000 1.185 212 I CB 1.843 39.880 38.000 0.063 0.000 1.341 212 I HN 0.808 nan 8.210 nan 0.000 0.455 213 V N 3.468 123.417 119.914 0.060 0.000 3.141 213 V HA 0.635 4.755 4.120 0.001 0.000 0.312 213 V C -2.741 173.381 176.094 0.047 0.000 1.157 213 V CA -2.489 59.838 62.300 0.045 0.000 1.041 213 V CB 1.723 33.571 31.823 0.040 0.000 1.071 213 V HN 0.482 nan 8.190 nan 0.000 0.441 214 P HA 0.300 nan 4.420 nan 0.000 0.235 214 P C -0.412 176.908 177.300 0.034 0.000 1.765 214 P CA 0.591 63.710 63.100 0.033 0.000 1.034 214 P CB -0.382 31.332 31.700 0.024 0.000 1.984 215 T N -0.577 114.002 114.554 0.041 0.000 2.903 215 T HA 0.448 4.798 4.350 0.001 0.000 0.299 215 T C 0.989 175.709 174.700 0.034 0.000 1.093 215 T CA -0.273 61.849 62.100 0.037 0.000 1.002 215 T CB 1.275 70.169 68.868 0.043 0.000 1.127 215 T HN 0.124 nan 8.240 nan 0.000 0.488 216 T N 1.296 115.864 114.554 0.024 0.000 2.971 216 T HA 0.281 4.631 4.350 0.001 0.000 0.252 216 T C 1.900 176.603 174.700 0.004 0.000 1.022 216 T CA -0.099 62.011 62.100 0.016 0.000 0.980 216 T CB -0.165 68.714 68.868 0.019 0.000 1.044 216 T HN 0.453 nan 8.240 nan 0.000 0.501 217 L N -0.046 121.182 121.223 0.008 0.000 2.007 217 L HA 0.361 4.702 4.340 0.001 0.000 0.205 217 L C 1.157 178.041 176.870 0.022 0.000 1.073 217 L CA 1.014 55.860 54.840 0.011 0.000 0.744 217 L CB -0.298 41.760 42.059 -0.000 0.000 0.898 217 L HN 0.278 nan 8.230 nan 0.000 0.435 218 M N -2.309 117.285 119.600 -0.009 0.000 2.569 218 M HA 0.375 4.855 4.480 0.001 0.000 0.279 218 M C -1.120 175.156 176.300 -0.040 0.000 1.253 218 M CA -0.721 54.559 55.300 -0.034 0.000 0.867 218 M CB 2.672 35.288 32.600 0.026 0.000 1.727 218 M HN -0.059 nan 8.290 nan 0.000 0.467 219 H N 1.030 120.132 119.070 0.052 0.000 2.546 219 H HA 0.425 4.981 4.556 0.001 0.000 0.365 219 H C -0.784 174.548 175.328 0.008 0.000 1.220 219 H CA -0.051 56.025 56.048 0.048 0.000 1.386 219 H CB 1.177 30.982 29.762 0.071 0.000 1.510 219 H HN 0.396 nan 8.280 nan 0.000 0.591 220 Q N 1.400 121.312 119.800 0.186 0.000 2.359 220 Q HA 0.245 4.586 4.340 0.001 0.000 0.274 220 Q C -1.454 174.657 176.000 0.185 0.000 1.074 220 Q CA -0.649 55.229 55.803 0.125 0.000 0.810 220 Q CB 1.715 30.548 28.738 0.159 0.000 1.342 220 Q HN 0.812 nan 8.270 nan 0.000 0.427 221 H N 2.169 121.281 119.070 0.070 0.000 2.495 221 H HA 0.480 5.037 4.556 0.000 0.000 0.348 221 H C -0.587 174.704 175.328 -0.062 0.000 1.113 221 H CA -0.958 55.074 56.048 -0.027 0.000 1.195 221 H CB 1.536 31.268 29.762 -0.051 0.000 1.521 221 H HN 0.433 nan 8.280 nan 0.000 0.509 222 N N 2.914 121.619 118.700 0.008 0.000 2.511 222 N HA 0.184 4.925 4.740 0.001 0.000 0.249 222 N C -1.084 174.325 175.510 -0.169 0.000 0.971 222 N CA -0.301 52.695 53.050 -0.090 0.000 0.938 222 N CB 2.564 40.993 38.487 -0.097 0.000 1.131 222 N HN 0.169 nan 8.380 nan 0.000 0.505 223 V N 3.093 122.835 119.914 -0.287 0.000 2.417 223 V HA 0.461 4.581 4.120 0.001 0.000 0.291 223 V C 0.052 176.035 176.094 -0.186 0.000 1.024 223 V CA -0.510 61.579 62.300 -0.352 0.000 0.861 223 V CB 1.568 32.929 31.823 -0.770 0.000 0.985 223 V HN 0.558 nan 8.190 nan 0.000 0.436 224 M N 5.286 124.864 119.600 -0.036 0.000 2.085 224 M HA 0.555 5.035 4.480 0.001 0.000 0.309 224 M C -1.190 175.204 176.300 0.157 0.000 0.947 224 M CA -0.457 54.933 55.300 0.149 0.000 0.918 224 M CB 2.004 34.649 32.600 0.076 0.000 1.504 224 M HN 0.389 nan 8.290 nan 0.000 0.420 225 V N 3.081 123.122 119.914 0.213 0.000 2.376 225 V HA 0.322 4.443 4.120 0.001 0.000 0.287 225 V C -0.230 175.939 176.094 0.124 0.000 1.015 225 V CA -0.857 61.547 62.300 0.174 0.000 0.834 225 V CB 1.355 33.326 31.823 0.246 0.000 1.001 225 V HN 0.757 nan 8.190 nan 0.000 0.428 226 E N 3.499 123.756 120.200 0.096 0.000 2.289 226 E HA 0.537 4.887 4.350 0.001 0.000 0.278 226 E C -0.394 176.252 176.600 0.076 0.000 1.032 226 E CA -0.369 56.069 56.400 0.064 0.000 0.854 226 E CB 2.078 31.811 29.700 0.054 0.000 1.046 226 E HN 0.625 nan 8.360 nan 0.000 0.409 227 V N -0.206 119.742 119.914 0.057 0.000 3.074 227 V HA 0.298 4.419 4.120 0.001 0.000 0.314 227 V C 0.737 176.880 176.094 0.081 0.000 1.117 227 V CA -0.839 61.521 62.300 0.100 0.000 1.014 227 V CB 2.032 33.930 31.823 0.125 0.000 1.057 227 V HN 0.551 nan 8.190 nan 0.000 0.438 228 E N 0.495 120.763 120.200 0.113 0.000 2.046 228 E HA 0.023 4.373 4.350 0.001 0.000 0.190 228 E C 0.232 176.879 176.600 0.079 0.000 0.982 228 E CA 0.917 57.368 56.400 0.086 0.000 0.800 228 E CB 0.062 29.814 29.700 0.087 0.000 0.756 228 E HN 0.811 nan 8.360 nan 0.000 0.449 229 E N 1.834 122.109 120.200 0.125 0.000 2.227 229 E HA 0.180 4.530 4.350 0.001 0.000 0.282 229 E C -0.444 176.199 176.600 0.071 0.000 1.015 229 E CA -0.229 56.244 56.400 0.123 0.000 0.823 229 E CB 0.932 30.749 29.700 0.195 0.000 1.081 229 E HN -0.114 nan 8.360 nan 0.000 0.396 230 T N 5.975 120.536 114.554 0.012 0.000 2.765 230 T HA 0.133 4.483 4.350 0.001 0.000 0.284 230 T C -1.779 172.845 174.700 -0.127 0.000 0.946 230 T CA -0.725 61.337 62.100 -0.064 0.000 1.185 230 T CB -0.081 68.761 68.868 -0.043 0.000 0.887 230 T HN 0.285 nan 8.240 nan 0.000 0.532 231 P HA 0.453 nan 4.420 nan 0.000 0.280 231 P C -0.517 176.601 177.300 -0.304 0.000 1.272 231 P CA -0.604 62.157 63.100 -0.566 0.000 0.819 231 P CB 1.034 32.038 31.700 -1.160 0.000 1.122 232 T N -3.457 110.957 114.554 -0.232 0.000 2.924 232 T HA 0.302 4.653 4.350 0.001 0.000 0.291 232 T C 1.169 175.782 174.700 -0.145 0.000 1.045 232 T CA -0.723 61.292 62.100 -0.142 0.000 1.015 232 T CB 0.773 69.599 68.868 -0.071 0.000 1.103 232 T HN 0.006 nan 8.240 nan 0.000 0.496 233 V N 1.256 121.106 119.914 -0.107 0.000 2.287 233 V HA -0.168 3.952 4.120 0.001 0.000 0.248 233 V C 2.347 178.397 176.094 -0.073 0.000 1.053 233 V CA 2.203 64.450 62.300 -0.088 0.000 1.027 233 V CB -0.707 31.087 31.823 -0.048 0.000 0.646 233 V HN 0.900 nan 8.190 nan 0.000 0.447 234 D N -0.125 120.246 120.400 -0.049 0.000 2.144 234 D HA -0.157 4.483 4.640 0.001 0.000 0.199 234 D C 1.879 178.160 176.300 -0.032 0.000 0.984 234 D CA 1.362 55.343 54.000 -0.033 0.000 0.834 234 D CB -0.348 40.440 40.800 -0.019 0.000 0.955 234 D HN 0.447 nan 8.370 nan 0.000 0.465 235 D N 0.231 120.619 120.400 -0.019 0.000 2.178 235 D HA -0.041 4.600 4.640 0.001 0.000 0.202 235 D C 2.308 178.618 176.300 0.017 0.000 0.974 235 D CA 0.242 54.264 54.000 0.038 0.000 0.841 235 D CB -0.108 40.774 40.800 0.137 0.000 0.953 235 D HN 0.282 nan 8.370 nan 0.000 0.478 236 I N 0.772 121.292 120.570 -0.083 0.000 2.179 236 I HA -0.219 3.951 4.170 0.001 0.000 0.242 236 I C 2.406 178.266 176.117 -0.429 0.000 1.088 236 I CA 0.711 61.830 61.300 -0.302 0.000 1.357 236 I CB -0.120 37.643 38.000 -0.395 0.000 1.051 236 I HN -0.065 nan 8.210 nan 0.000 0.409 237 I N 0.672 121.119 120.570 -0.206 0.000 2.208 237 I HA -0.323 3.847 4.170 0.001 0.000 0.245 237 I C 2.035 178.124 176.117 -0.047 0.000 1.097 237 I CA 1.435 62.685 61.300 -0.084 0.000 1.363 237 I CB -0.503 37.486 38.000 -0.018 0.000 1.051 237 I HN 0.265 nan 8.210 nan 0.000 0.413 238 D N 0.362 120.733 120.400 -0.049 0.000 2.117 238 D HA -0.119 4.521 4.640 0.001 0.000 0.198 238 D C 2.377 178.663 176.300 -0.022 0.000 0.982 238 D CA 1.003 54.991 54.000 -0.021 0.000 0.828 238 D CB -0.343 40.445 40.800 -0.019 0.000 0.967 238 D HN 0.119 nan 8.370 nan 0.000 0.464 239 V N 0.973 120.841 119.914 -0.076 0.000 2.287 239 V HA -0.247 3.873 4.120 0.001 0.000 0.248 239 V C 2.189 178.323 176.094 0.067 0.000 1.053 239 V CA 1.353 63.614 62.300 -0.065 0.000 1.027 239 V CB -0.473 31.267 31.823 -0.139 0.000 0.646 239 V HN 0.067 nan 8.190 nan 0.000 0.447 240 F N 0.498 120.449 119.950 0.002 0.000 2.206 240 F HA -0.046 4.481 4.527 0.001 0.000 0.298 240 F C 2.434 178.235 175.800 0.002 0.000 1.090 240 F CA 0.862 58.857 58.000 -0.008 0.000 1.323 240 F CB -1.022 37.956 39.000 -0.036 0.000 1.028 240 F HN 0.276 nan 8.300 nan 0.000 0.492 241 E N 0.038 120.345 120.200 0.178 0.000 2.077 241 E HA -0.196 4.154 4.350 0.001 0.000 0.193 241 E C 1.607 178.256 176.600 0.081 0.000 0.989 241 E CA 1.409 57.871 56.400 0.104 0.000 0.800 241 E CB -0.182 29.557 29.700 0.064 0.000 0.746 241 E HN 0.286 nan 8.360 nan 0.000 0.452 242 D N 0.214 120.656 120.400 0.069 0.000 2.224 242 D HA -0.061 4.580 4.640 0.001 0.000 0.205 242 D C 0.834 177.174 176.300 0.066 0.000 0.965 242 D CA 0.730 54.758 54.000 0.046 0.000 0.852 242 D CB -0.230 40.579 40.800 0.016 0.000 0.947 242 D HN 0.007 nan 8.370 nan 0.000 0.494 243 T N 2.015 116.632 114.554 0.105 0.000 2.907 243 T HA 0.223 4.573 4.350 0.001 0.000 0.298 243 T C -2.529 172.228 174.700 0.095 0.000 1.017 243 T CA -1.780 60.387 62.100 0.112 0.000 1.118 243 T CB 1.191 70.150 68.868 0.151 0.000 0.948 243 T HN -0.145 nan 8.240 nan 0.000 0.531 244 P HA 0.222 nan 4.420 nan 0.000 0.271 244 P C -0.242 177.099 177.300 0.069 0.000 1.216 244 P CA -0.116 63.032 63.100 0.080 0.000 0.776 244 P CB 0.274 32.027 31.700 0.087 0.000 0.881 245 R N -1.294 119.247 120.500 0.068 0.000 3.770 245 R HA -0.097 4.244 4.340 0.001 0.000 0.305 245 R C -0.685 175.646 176.300 0.051 0.000 1.184 245 R CA 0.295 56.438 56.100 0.072 0.000 0.823 245 R CB -2.338 28.009 30.300 0.078 0.000 1.285 245 R HN 0.326 nan 8.270 nan 0.000 0.499 246 V N 1.863 121.798 119.914 0.035 0.000 2.638 246 V HA 0.640 4.760 4.120 0.001 0.000 0.306 246 V C 0.323 176.421 176.094 0.006 0.000 1.052 246 V CA -0.722 61.570 62.300 -0.013 0.000 0.885 246 V CB 2.066 33.854 31.823 -0.059 0.000 0.999 246 V HN 0.277 nan 8.190 nan 0.000 0.424 247 I N 2.344 122.905 120.570 -0.016 0.000 2.892 247 I HA 0.671 4.842 4.170 0.001 0.000 0.306 247 I C -1.475 174.623 176.117 -0.031 0.000 1.078 247 I CA -1.032 60.271 61.300 0.005 0.000 1.032 247 I CB 2.312 40.331 38.000 0.031 0.000 1.229 247 I HN 0.229 nan 8.210 nan 0.000 0.435 248 L N 4.966 126.183 121.223 -0.010 0.000 2.307 248 L HA 0.619 4.960 4.340 0.001 0.000 0.284 248 L C -0.057 176.763 176.870 -0.082 0.000 1.023 248 L CA -0.474 54.358 54.840 -0.013 0.000 0.810 248 L CB 1.336 43.420 42.059 0.043 0.000 1.231 248 L HN 0.719 nan 8.230 nan 0.000 0.423 249 I N 0.282 120.765 120.570 -0.145 0.000 3.108 249 I HA 0.851 5.021 4.170 0.001 0.000 0.312 249 I C -0.163 175.892 176.117 -0.102 0.000 1.095 249 I CA -0.701 60.471 61.300 -0.214 0.000 1.000 249 I CB 2.444 40.213 38.000 -0.385 0.000 1.229 249 I HN 0.576 nan 8.210 nan 0.000 0.454 250 S N 1.581 117.244 115.700 -0.062 0.000 2.547 250 S HA 0.718 5.188 4.470 0.001 0.000 0.281 250 S C 0.316 174.992 174.600 0.127 0.000 1.118 250 S CA -0.208 58.039 58.200 0.079 0.000 0.947 250 S CB 1.769 64.998 63.200 0.050 0.000 1.053 250 S HN 1.068 nan 8.310 nan 0.000 0.482 251 A N 1.607 124.581 122.820 0.256 0.000 1.933 251 A HA -0.062 4.258 4.320 0.001 0.000 0.218 251 A C 1.928 179.571 177.584 0.100 0.000 1.175 251 A CA 1.694 53.856 52.037 0.209 0.000 0.628 251 A CB -0.974 18.125 19.000 0.164 0.000 0.814 251 A HN 1.024 nan 8.150 nan 0.000 0.444 252 E N -0.135 120.112 120.200 0.077 0.000 2.160 252 E HA -0.274 4.076 4.350 0.001 0.000 0.195 252 E C 1.289 177.906 176.600 0.028 0.000 0.991 252 E CA 1.493 57.919 56.400 0.044 0.000 0.810 252 E CB -0.208 29.515 29.700 0.038 0.000 0.742 252 E HN 0.562 nan 8.360 nan 0.000 0.466 253 D N -1.506 118.905 120.400 0.018 0.000 2.349 253 D HA 0.033 4.673 4.640 0.001 0.000 0.224 253 D C 0.928 177.223 176.300 -0.009 0.000 1.029 253 D CA 1.050 55.044 54.000 -0.010 0.000 0.879 253 D CB 0.215 40.989 40.800 -0.045 0.000 0.906 253 D HN 0.376 nan 8.370 nan 0.000 0.528 254 G N -0.064 108.746 108.800 0.017 0.000 2.184 254 G HA2 -0.206 3.755 3.960 0.001 0.000 0.206 254 G HA3 -0.206 3.755 3.960 0.001 0.000 0.206 254 G C 0.299 175.224 174.900 0.043 0.000 0.995 254 G CA 0.049 45.164 45.100 0.025 0.000 0.651 254 G HN 0.289 nan 8.290 nan 0.000 0.511 255 L N 2.878 124.128 121.223 0.046 0.000 2.422 255 L HA 0.361 4.702 4.340 0.001 0.000 0.256 255 L C 1.933 178.972 176.870 0.282 0.000 1.202 255 L CA 0.403 55.292 54.840 0.081 0.000 1.119 255 L CB 0.408 42.429 42.059 -0.063 0.000 1.383 255 L HN 0.350 nan 8.230 nan 0.000 0.411 256 T N -3.642 111.055 114.554 0.237 0.000 3.065 256 T HA 0.085 4.435 4.350 0.001 0.000 0.252 256 T C 0.792 175.652 174.700 0.266 0.000 1.099 256 T CA 0.377 62.623 62.100 0.244 0.000 1.063 256 T CB 0.232 69.156 68.868 0.094 0.000 0.948 256 T HN 0.494 nan 8.240 nan 0.000 0.506 257 S N -0.045 115.846 115.700 0.317 0.000 2.685 257 S HA 0.455 4.925 4.470 0.001 0.000 0.282 257 S C 1.111 175.902 174.600 0.320 0.000 1.159 257 S CA -0.029 58.347 58.200 0.294 0.000 0.833 257 S CB 1.138 64.418 63.200 0.133 0.000 1.151 257 S HN 0.246 nan 8.310 nan 0.000 0.485 258 T N -1.483 113.225 114.554 0.256 0.000 2.833 258 T HA 0.002 4.353 4.350 0.001 0.000 0.269 258 T C 1.956 176.697 174.700 0.069 0.000 1.054 258 T CA 1.251 63.440 62.100 0.148 0.000 1.135 258 T CB -0.967 67.976 68.868 0.125 0.000 0.869 258 T HN 1.003 nan 8.240 nan 0.000 0.466 259 A N 1.915 124.775 122.820 0.066 0.000 1.930 259 A HA -0.024 4.296 4.320 0.001 0.000 0.217 259 A C 2.257 179.860 177.584 0.031 0.000 1.175 259 A CA 1.460 53.516 52.037 0.032 0.000 0.627 259 A CB -0.603 18.416 19.000 0.031 0.000 0.815 259 A HN 0.626 nan 8.150 nan 0.000 0.443 260 E N -0.247 119.988 120.200 0.058 0.000 2.152 260 E HA -0.062 4.289 4.350 0.001 0.000 0.192 260 E C 1.750 178.382 176.600 0.053 0.000 0.983 260 E CA 0.849 57.282 56.400 0.056 0.000 0.818 260 E CB -0.226 29.515 29.700 0.068 0.000 0.758 260 E HN 0.697 nan 8.360 nan 0.000 0.467 261 I N 0.550 121.141 120.570 0.036 0.000 2.179 261 I HA -0.277 3.893 4.170 0.001 0.000 0.242 261 I C 2.121 178.251 176.117 0.021 0.000 1.088 261 I CA 0.809 62.119 61.300 0.018 0.000 1.357 261 I CB -0.170 37.788 38.000 -0.070 0.000 1.051 261 I HN 0.196 nan 8.210 nan 0.000 0.409 262 M N -0.111 119.462 119.600 -0.045 0.000 2.279 262 M HA -0.185 4.296 4.480 0.001 0.000 0.264 262 M C 2.113 178.364 176.300 -0.081 0.000 1.062 262 M CA 1.488 56.716 55.300 -0.120 0.000 1.099 262 M CB -1.214 31.296 32.600 -0.151 0.000 1.394 262 M HN 0.165 nan 8.290 nan 0.000 0.426 263 E N -0.264 119.926 120.200 -0.016 0.000 2.072 263 E HA -0.194 4.157 4.350 0.001 0.000 0.190 263 E C 1.952 178.573 176.600 0.035 0.000 0.982 263 E CA 1.102 57.504 56.400 0.003 0.000 0.803 263 E CB -0.372 29.343 29.700 0.026 0.000 0.755 263 E HN 0.445 nan 8.360 nan 0.000 0.453 264 Y N 0.628 120.890 120.300 -0.063 0.000 2.128 264 Y HA -0.194 4.357 4.550 0.001 0.000 0.284 264 Y C 2.020 177.875 175.900 -0.075 0.000 1.154 264 Y CA 1.850 59.913 58.100 -0.062 0.000 1.149 264 Y CB -0.914 37.505 38.460 -0.068 0.000 0.976 264 Y HN 0.097 nan 8.280 nan 0.000 0.505 265 A N 0.571 123.232 122.820 -0.265 0.000 1.940 265 A HA -0.233 4.088 4.320 0.001 0.000 0.219 265 A C 2.218 179.641 177.584 -0.268 0.000 1.176 265 A CA 2.086 53.912 52.037 -0.351 0.000 0.631 265 A CB -0.607 18.215 19.000 -0.296 0.000 0.814 265 A HN 0.572 nan 8.150 nan 0.000 0.446 266 K N -0.524 119.770 120.400 -0.178 0.000 2.211 266 K HA -0.087 4.233 4.320 0.001 0.000 0.203 266 K C 1.506 178.038 176.600 -0.113 0.000 1.050 266 K CA 1.106 57.318 56.287 -0.126 0.000 0.945 266 K CB -0.030 32.422 32.500 -0.080 0.000 0.732 266 K HN 0.411 nan 8.250 nan 0.000 0.451 267 E N 0.595 120.718 120.200 -0.128 0.000 2.299 267 E HA -0.068 4.283 4.350 0.001 0.000 0.193 267 E C 1.820 178.337 176.600 -0.139 0.000 0.998 267 E CA 0.490 56.834 56.400 -0.094 0.000 0.851 267 E CB 0.021 29.704 29.700 -0.027 0.000 0.795 267 E HN 0.117 nan 8.360 nan 0.000 0.492 268 L N 0.190 121.262 121.223 -0.251 0.000 2.141 268 L HA 0.010 4.351 4.340 0.001 0.000 0.209 268 L C 1.576 178.377 176.870 -0.115 0.000 1.094 268 L CA 1.727 56.432 54.840 -0.224 0.000 0.763 268 L CB -0.956 40.900 42.059 -0.339 0.000 0.908 268 L HN 0.332 nan 8.230 nan 0.000 0.437 269 G N -0.842 107.898 108.800 -0.100 0.000 2.143 269 G HA2 -0.330 3.630 3.960 0.001 0.000 0.248 269 G HA3 -0.330 3.630 3.960 0.001 0.000 0.248 269 G C 0.583 175.471 174.900 -0.019 0.000 0.991 269 G CA 0.509 45.579 45.100 -0.050 0.000 0.689 269 G HN 0.325 nan 8.290 nan 0.000 0.522 270 R N 0.312 120.803 120.500 -0.016 0.000 2.574 270 R HA 0.642 4.982 4.340 0.001 0.000 0.266 270 R C 1.292 177.625 176.300 0.055 0.000 1.157 270 R CA 0.278 56.415 56.100 0.061 0.000 1.187 270 R CB 0.076 30.474 30.300 0.163 0.000 1.179 270 R HN 0.350 nan 8.270 nan 0.000 0.600 271 S N 0.876 116.655 115.700 0.133 0.000 2.626 271 S HA -0.088 4.382 4.470 0.001 0.000 0.303 271 S C 0.084 174.725 174.600 0.068 0.000 1.256 271 S CA 0.466 58.742 58.200 0.126 0.000 1.069 271 S CB -0.119 63.209 63.200 0.215 0.000 0.807 271 S HN 0.592 nan 8.310 nan 0.000 0.500 272 R N 2.656 123.183 120.500 0.044 0.000 3.932 272 R HA -0.242 4.098 4.340 0.001 0.000 0.318 272 R C 0.034 176.310 176.300 -0.040 0.000 1.219 272 R CA 0.739 56.850 56.100 0.018 0.000 0.889 272 R CB -2.272 28.054 30.300 0.043 0.000 1.309 272 R HN 0.922 nan 8.270 nan 0.000 0.537 273 N N -0.164 118.493 118.700 -0.072 0.000 2.725 273 N HA -0.163 4.578 4.740 0.001 0.000 0.249 273 N C -0.462 174.905 175.510 -0.237 0.000 1.103 273 N CA 1.786 54.753 53.050 -0.138 0.000 0.707 273 N CB -0.878 37.531 38.487 -0.130 0.000 1.043 273 N HN 0.435 nan 8.380 nan 0.000 0.553 274 D N 0.395 120.621 120.400 -0.290 0.000 2.361 274 D HA 0.269 4.910 4.640 0.001 0.000 0.239 274 D C 0.686 176.652 176.300 -0.557 0.000 1.200 274 D CA -0.095 53.658 54.000 -0.412 0.000 0.915 274 D CB 0.842 41.254 40.800 -0.647 0.000 1.170 274 D HN 0.144 nan 8.370 nan 0.000 0.444 275 L N 1.959 122.952 121.223 -0.382 0.000 2.384 275 L HA 0.223 4.563 4.340 0.001 0.000 0.261 275 L C -0.022 176.756 176.870 -0.154 0.000 1.024 275 L CA -0.374 54.297 54.840 -0.280 0.000 0.899 275 L CB 0.330 42.280 42.059 -0.182 0.000 1.243 275 L HN 0.224 nan 8.230 nan 0.000 0.449 276 F N 0.183 120.180 119.950 0.078 0.000 2.325 276 F HA 0.062 4.589 4.527 0.000 0.000 0.299 276 F C 1.117 176.948 175.800 0.051 0.000 1.090 276 F CA 0.116 58.156 58.000 0.067 0.000 1.392 276 F CB -0.435 38.595 39.000 0.050 0.000 1.053 276 F HN 0.413 nan 8.300 nan 0.000 0.521 277 E N 0.484 120.795 120.200 0.186 0.000 2.349 277 E HA 0.210 4.560 4.350 0.001 0.000 0.262 277 E C -0.233 176.398 176.600 0.052 0.000 1.088 277 E CA -0.338 56.129 56.400 0.112 0.000 0.899 277 E CB 0.688 30.442 29.700 0.090 0.000 1.044 277 E HN -0.125 nan 8.360 nan 0.000 0.420 278 I N 3.970 124.552 120.570 0.020 0.000 2.301 278 I HA 0.196 4.367 4.170 0.001 0.000 0.292 278 I C -2.189 173.879 176.117 -0.082 0.000 1.046 278 I CA -3.234 58.048 61.300 -0.029 0.000 1.282 278 I CB 0.181 38.163 38.000 -0.030 0.000 1.409 278 I HN 0.244 nan 8.210 nan 0.000 0.484 279 P HA 0.245 nan 4.420 nan 0.000 0.281 279 P C -0.578 176.573 177.300 -0.248 0.000 1.252 279 P CA -0.243 62.730 63.100 -0.212 0.000 0.778 279 P CB 1.560 33.074 31.700 -0.312 0.000 0.895 280 V N 4.274 124.072 119.914 -0.194 0.000 2.495 280 V HA 0.249 4.369 4.120 0.001 0.000 0.298 280 V C 0.157 176.242 176.094 -0.016 0.000 1.031 280 V CA -0.712 61.560 62.300 -0.046 0.000 0.871 280 V CB 1.591 33.394 31.823 -0.035 0.000 0.988 280 V HN 0.584 nan 8.190 nan 0.000 0.432 281 W N 4.742 126.100 121.300 0.097 0.000 2.529 281 W HA 0.208 4.868 4.660 0.000 0.000 0.319 281 W C 1.471 178.052 176.519 0.105 0.000 1.362 281 W CA -0.091 57.301 57.345 0.079 0.000 1.348 281 W CB 0.433 29.935 29.460 0.071 0.000 1.403 281 W HN 0.756 nan 8.180 nan 0.000 0.519 282 R N 1.939 122.583 120.500 0.240 0.000 2.096 282 R HA -0.230 4.111 4.340 0.001 0.000 0.240 282 R C 1.378 177.789 176.300 0.185 0.000 1.139 282 R CA 2.163 58.371 56.100 0.181 0.000 0.952 282 R CB 0.218 30.583 30.300 0.109 0.000 0.854 282 R HN 0.373 nan 8.270 nan 0.000 0.436 283 E N -0.234 120.082 120.200 0.194 0.000 2.347 283 E HA -0.101 4.249 4.350 0.001 0.000 0.196 283 E C 1.760 178.450 176.600 0.151 0.000 1.008 283 E CA 1.220 57.707 56.400 0.144 0.000 0.852 283 E CB 0.119 29.890 29.700 0.119 0.000 0.783 283 E HN 0.423 nan 8.360 nan 0.000 0.505 284 S N 0.207 116.038 115.700 0.218 0.000 2.489 284 S HA 0.013 4.483 4.470 0.001 0.000 0.228 284 S C 0.911 175.660 174.600 0.247 0.000 0.995 284 S CA -0.193 58.135 58.200 0.212 0.000 0.934 284 S CB -0.338 63.015 63.200 0.256 0.000 0.771 284 S HN 0.120 nan 8.310 nan 0.000 0.522 285 I N 3.360 124.074 120.570 0.239 0.000 2.578 285 I HA 0.126 4.296 4.170 0.001 0.000 0.286 285 I C -0.207 175.983 176.117 0.122 0.000 1.126 285 I CA 0.267 61.691 61.300 0.208 0.000 1.380 285 I CB 0.089 38.174 38.000 0.142 0.000 1.408 285 I HN 0.159 nan 8.210 nan 0.000 0.532 286 T N 5.376 120.001 114.554 0.118 0.000 2.900 286 T HA 0.592 4.942 4.350 0.001 0.000 0.295 286 T C -0.422 174.216 174.700 -0.102 0.000 1.044 286 T CA -0.592 61.522 62.100 0.023 0.000 0.995 286 T CB 2.428 71.346 68.868 0.082 0.000 1.072 286 T HN 0.140 nan 8.240 nan 0.000 0.473 287 V N 2.470 122.290 119.914 -0.155 0.000 2.588 287 V HA 0.611 4.731 4.120 0.001 0.000 0.304 287 V C -0.790 175.161 176.094 -0.238 0.000 1.042 287 V CA -0.711 61.458 62.300 -0.219 0.000 0.877 287 V CB 2.013 33.726 31.823 -0.183 0.000 0.996 287 V HN 0.752 nan 8.190 nan 0.000 0.425 288 V N 4.457 124.188 119.914 -0.305 0.000 2.447 288 V HA 0.488 4.609 4.120 0.001 0.000 0.292 288 V C 0.094 176.091 176.094 -0.162 0.000 1.021 288 V CA -0.328 61.837 62.300 -0.224 0.000 0.850 288 V CB 0.970 32.638 31.823 -0.259 0.000 1.005 288 V HN 1.040 nan 8.190 nan 0.000 0.426 289 D N 3.953 124.288 120.400 -0.110 0.000 3.955 289 D HA -0.251 4.389 4.640 0.001 0.000 0.142 289 D C 0.663 176.906 176.300 -0.096 0.000 0.877 289 D CA 1.821 55.773 54.000 -0.081 0.000 1.100 289 D CB -0.367 40.399 40.800 -0.057 0.000 0.533 289 D HN 0.651 nan 8.370 nan 0.000 0.546 290 N N 1.669 120.322 118.700 -0.078 0.000 2.321 290 N HA 0.219 4.959 4.740 0.001 0.000 0.242 290 N C -0.850 174.610 175.510 -0.084 0.000 1.141 290 N CA 0.147 53.149 53.050 -0.080 0.000 0.864 290 N CB 0.591 39.055 38.487 -0.038 0.000 1.100 290 N HN 0.267 nan 8.380 nan 0.000 0.510 291 E N 0.475 120.601 120.200 -0.123 0.000 2.210 291 E HA 0.396 4.746 4.350 0.001 0.000 0.266 291 E C -0.870 175.598 176.600 -0.220 0.000 0.883 291 E CA -0.580 55.749 56.400 -0.118 0.000 0.761 291 E CB 1.345 30.996 29.700 -0.082 0.000 1.156 291 E HN 0.085 nan 8.360 nan 0.000 0.412 292 I N 4.283 124.798 120.570 -0.092 0.000 2.359 292 I HA 0.283 4.453 4.170 0.001 0.000 0.294 292 I C -0.964 175.278 176.117 0.209 0.000 0.987 292 I CA -0.834 60.454 61.300 -0.019 0.000 1.225 292 I CB 0.610 38.656 38.000 0.076 0.000 1.366 292 I HN 0.446 nan 8.210 nan 0.000 0.466 293 Y N 5.994 126.394 120.300 0.166 0.000 2.429 293 Y HA 0.639 5.189 4.550 0.000 0.000 0.342 293 Y C -0.336 175.741 175.900 0.295 0.000 1.004 293 Y CA -1.520 56.667 58.100 0.146 0.000 1.075 293 Y CB 1.416 39.918 38.460 0.070 0.000 1.214 293 Y HN 0.488 nan 8.280 nan 0.000 0.455 294 Y N -0.736 119.727 120.300 0.272 0.000 2.677 294 Y HA 0.791 5.341 4.550 -0.000 0.000 0.334 294 Y C -1.799 174.229 175.900 0.213 0.000 1.196 294 Y CA -1.973 56.276 58.100 0.247 0.000 1.059 294 Y CB 1.298 39.941 38.460 0.305 0.000 1.315 294 Y HN 0.478 nan 8.280 nan 0.000 0.455 295 M N 2.631 122.450 119.600 0.365 0.000 2.535 295 M HA 0.572 5.052 4.480 0.001 0.000 0.314 295 M C -1.030 175.584 176.300 0.523 0.000 1.153 295 M CA -0.590 54.884 55.300 0.291 0.000 0.924 295 M CB 2.728 35.443 32.600 0.191 0.000 1.710 295 M HN 0.859 nan 8.290 nan 0.000 0.451 296 Q N 1.254 121.288 119.800 0.390 0.000 2.615 296 Q HA 0.966 5.307 4.340 0.001 0.000 0.298 296 Q C -1.889 174.194 176.000 0.139 0.000 1.023 296 Q CA -1.297 54.653 55.803 0.244 0.000 0.768 296 Q CB 2.378 31.214 28.738 0.163 0.000 1.500 296 Q HN 0.752 nan 8.270 nan 0.000 0.441 297 A N 0.371 123.153 122.820 -0.064 0.000 2.515 297 A HA 0.795 5.116 4.320 0.001 0.000 0.296 297 A C -1.386 176.107 177.584 -0.151 0.000 1.094 297 A CA -0.684 51.300 52.037 -0.088 0.000 0.718 297 A CB 2.252 21.216 19.000 -0.060 0.000 1.307 297 A HN 0.443 nan 8.150 nan 0.000 0.408 298 V N 1.692 121.547 119.914 -0.097 0.000 2.577 298 V HA 0.310 4.430 4.120 0.001 0.000 0.303 298 V C -0.346 175.773 176.094 0.041 0.000 1.042 298 V CA -0.454 61.834 62.300 -0.020 0.000 0.872 298 V CB 1.720 33.567 31.823 0.040 0.000 0.998 298 V HN 0.978 nan 8.190 nan 0.000 0.423 299 H N 5.953 124.988 119.070 -0.059 0.000 2.969 299 H HA 0.124 4.680 4.556 0.000 0.000 0.269 299 H C 1.236 176.532 175.328 -0.054 0.000 1.223 299 H CA -0.584 55.413 56.048 -0.085 0.000 1.400 299 H CB 1.047 30.744 29.762 -0.108 0.000 1.500 299 H HN 0.843 nan 8.280 nan 0.000 0.486 300 Q N 3.827 123.479 119.800 -0.246 0.000 2.248 300 Q HA -0.219 4.121 4.340 0.001 0.000 0.208 300 Q C 0.616 176.455 176.000 -0.268 0.000 0.984 300 Q CA 1.570 57.257 55.803 -0.193 0.000 0.875 300 Q CB -0.151 28.449 28.738 -0.229 0.000 0.910 300 Q HN 0.758 nan 8.270 nan 0.000 0.433 301 E N 0.805 120.661 120.200 -0.575 0.000 2.274 301 E HA -0.059 4.291 4.350 0.001 0.000 0.194 301 E C 1.445 177.868 176.600 -0.295 0.000 0.996 301 E CA 1.293 57.447 56.400 -0.411 0.000 0.840 301 E CB 0.213 29.674 29.700 -0.399 0.000 0.772 301 E HN 0.659 nan 8.360 nan 0.000 0.491 302 S N -0.092 115.397 115.700 -0.351 0.000 2.684 302 S HA -0.045 4.426 4.470 0.001 0.000 0.268 302 S C 1.342 176.042 174.600 0.167 0.000 1.075 302 S CA 0.045 58.243 58.200 -0.004 0.000 1.184 302 S CB 0.149 63.330 63.200 -0.032 0.000 1.129 302 S HN 0.190 nan 8.310 nan 0.000 0.630 303 D N 3.653 124.101 120.400 0.080 0.000 2.182 303 D HA -0.159 4.481 4.640 0.001 0.000 0.201 303 D C 1.953 178.348 176.300 0.159 0.000 0.986 303 D CA 1.326 55.419 54.000 0.154 0.000 0.847 303 D CB -0.545 40.325 40.800 0.115 0.000 0.942 303 D HN 0.588 nan 8.370 nan 0.000 0.467 304 I N -0.649 119.998 120.570 0.129 0.000 3.111 304 I HA -0.061 4.109 4.170 0.001 0.000 0.272 304 I C 1.942 178.130 176.117 0.117 0.000 1.268 304 I CA 0.162 61.539 61.300 0.127 0.000 1.467 304 I CB -1.185 36.884 38.000 0.114 0.000 1.087 304 I HN -0.117 nan 8.210 nan 0.000 0.467 305 V N 3.643 123.635 119.914 0.129 0.000 2.255 305 V HA -0.144 3.976 4.120 0.001 0.000 0.247 305 V C 0.237 176.340 176.094 0.015 0.000 1.051 305 V CA 2.717 65.069 62.300 0.086 0.000 1.018 305 V CB -2.359 29.561 31.823 0.162 0.000 0.641 305 V HN 0.342 nan 8.190 nan 0.000 0.445 306 P HA -0.129 nan 4.420 nan 0.000 0.220 306 P C 1.345 178.684 177.300 0.064 0.000 1.148 306 P CA 1.219 64.294 63.100 -0.041 0.000 0.803 306 P CB -0.033 31.628 31.700 -0.065 0.000 0.782 307 E N 0.043 120.320 120.200 0.128 0.000 2.110 307 E HA -0.140 4.210 4.350 0.001 0.000 0.193 307 E C 1.910 178.619 176.600 0.182 0.000 0.988 307 E CA 0.698 57.248 56.400 0.250 0.000 0.804 307 E CB -0.884 28.979 29.700 0.270 0.000 0.745 307 E HN 0.401 nan 8.360 nan 0.000 0.458 308 N N 0.638 119.374 118.700 0.060 0.000 2.120 308 N HA -0.111 4.630 4.740 0.001 0.000 0.188 308 N C 2.024 177.484 175.510 -0.083 0.000 1.024 308 N CA 1.108 54.131 53.050 -0.045 0.000 0.852 308 N CB 0.085 38.552 38.487 -0.034 0.000 1.003 308 N HN 0.011 nan 8.380 nan 0.000 0.424 309 V N 2.048 121.942 119.914 -0.034 0.000 2.343 309 V HA -0.191 3.930 4.120 0.001 0.000 0.247 309 V C 1.677 177.770 176.094 -0.000 0.000 1.051 309 V CA 1.607 63.888 62.300 -0.032 0.000 1.036 309 V CB -0.492 31.318 31.823 -0.021 0.000 0.654 309 V HN 0.185 nan 8.190 nan 0.000 0.451 310 D N 0.711 121.164 120.400 0.087 0.000 2.144 310 D HA -0.123 4.517 4.640 0.001 0.000 0.199 310 D C 2.230 178.545 176.300 0.024 0.000 0.984 310 D CA 1.631 55.778 54.000 0.245 0.000 0.834 310 D CB -0.328 40.777 40.800 0.508 0.000 0.955 310 D HN 0.456 nan 8.370 nan 0.000 0.465 311 A N 0.718 123.274 122.820 -0.440 0.000 1.972 311 A HA -0.122 4.198 4.320 0.001 0.000 0.219 311 A C 2.522 179.804 177.584 -0.504 0.000 1.169 311 A CA 0.984 52.407 52.037 -1.024 0.000 0.635 311 A CB -0.629 17.701 19.000 -1.116 0.000 0.810 311 A HN 0.147 nan 8.150 nan 0.000 0.446 312 V N -0.084 119.655 119.914 -0.291 0.000 2.358 312 V HA -0.240 3.880 4.120 0.001 0.000 0.246 312 V C 2.628 178.628 176.094 -0.155 0.000 1.047 312 V CA 2.140 64.314 62.300 -0.208 0.000 1.035 312 V CB -0.734 31.002 31.823 -0.145 0.000 0.658 312 V HN 0.524 nan 8.190 nan 0.000 0.452 313 R N -0.202 120.256 120.500 -0.070 0.000 2.092 313 R HA -0.072 4.268 4.340 0.001 0.000 0.231 313 R C 2.394 178.693 176.300 -0.001 0.000 1.119 313 R CA 1.339 57.455 56.100 0.026 0.000 0.970 313 R CB -0.467 29.932 30.300 0.165 0.000 0.864 313 R HN 0.547 nan 8.270 nan 0.000 0.440 314 A N 1.523 124.240 122.820 -0.171 0.000 1.855 314 A HA -0.120 4.200 4.320 0.001 0.000 0.215 314 A C 2.078 179.459 177.584 -0.338 0.000 1.191 314 A CA 0.988 52.825 52.037 -0.334 0.000 0.613 314 A CB -0.340 18.262 19.000 -0.662 0.000 0.829 314 A HN 0.057 nan 8.150 nan 0.000 0.442 315 I N 0.090 120.461 120.570 -0.332 0.000 2.163 315 I HA -0.196 3.974 4.170 0.001 0.000 0.243 315 I C 2.039 177.971 176.117 -0.308 0.000 1.085 315 I CA 1.405 62.517 61.300 -0.313 0.000 1.347 315 I CB -1.143 36.681 38.000 -0.294 0.000 1.044 315 I HN 0.269 nan 8.210 nan 0.000 0.408 316 L N 0.209 121.281 121.223 -0.253 0.000 2.612 316 L HA 0.038 4.379 4.340 0.001 0.000 0.230 316 L C 0.206 176.948 176.870 -0.213 0.000 1.140 316 L CA 0.134 54.848 54.840 -0.210 0.000 0.896 316 L CB -0.549 41.419 42.059 -0.151 0.000 1.065 316 L HN 0.311 nan 8.230 nan 0.000 0.447 317 E N -0.602 119.402 120.200 -0.327 0.000 2.297 317 E HA -0.282 4.069 4.350 0.001 0.000 0.228 317 E C 0.897 177.496 176.600 -0.002 0.000 1.213 317 E CA 0.273 56.477 56.400 -0.327 0.000 0.712 317 E CB -1.213 28.247 29.700 -0.399 0.000 1.202 317 E HN 0.554 nan 8.360 nan 0.000 0.376 318 M N -0.294 119.334 119.600 0.046 0.000 2.514 318 M HA 0.068 4.548 4.480 0.001 0.000 0.258 318 M C 0.530 176.917 176.300 0.146 0.000 1.119 318 M CA 0.697 56.042 55.300 0.074 0.000 1.111 318 M CB 0.473 33.097 32.600 0.040 0.000 1.390 318 M HN 0.137 nan 8.290 nan 0.000 0.475 319 E N -0.015 120.340 120.200 0.259 0.000 2.451 319 E HA 0.134 4.484 4.350 0.001 0.000 0.295 319 E C -0.806 176.025 176.600 0.385 0.000 0.966 319 E CA -0.081 56.470 56.400 0.252 0.000 0.808 319 E CB 0.967 30.779 29.700 0.186 0.000 1.242 319 E HN 0.213 nan 8.360 nan 0.000 0.412 320 E N 2.012 122.317 120.200 0.175 0.000 2.364 320 E HA 0.079 4.430 4.350 0.001 0.000 0.196 320 E C -0.292 176.291 176.600 -0.028 0.000 0.990 320 E CA 0.005 56.383 56.400 -0.036 0.000 0.886 320 E CB 0.420 29.884 29.700 -0.392 0.000 0.866 320 E HN 0.375 nan 8.360 nan 0.000 0.493 321 D N 2.086 122.455 120.400 -0.051 0.000 2.339 321 D HA -0.015 4.626 4.640 0.001 0.000 0.241 321 D C 1.073 177.169 176.300 -0.341 0.000 1.183 321 D CA -0.183 53.745 54.000 -0.120 0.000 0.859 321 D CB 0.982 41.767 40.800 -0.025 0.000 1.067 321 D HN 0.037 nan 8.370 nan 0.000 0.484 322 K N 3.101 123.090 120.400 -0.685 0.000 2.103 322 K HA -0.251 4.069 4.320 0.001 0.000 0.207 322 K C 1.047 177.250 176.600 -0.662 0.000 1.048 322 K CA 1.247 56.828 56.287 -1.178 0.000 0.930 322 K CB -0.489 31.347 32.500 -1.106 0.000 0.716 322 K HN 0.406 nan 8.250 nan 0.000 0.444 323 Y N 1.885 122.039 120.300 -0.243 0.000 2.293 323 Y HA -0.034 4.516 4.550 0.000 0.000 0.291 323 Y C 2.238 178.074 175.900 -0.107 0.000 1.137 323 Y CA 1.099 59.116 58.100 -0.138 0.000 1.202 323 Y CB -0.147 38.256 38.460 -0.094 0.000 0.990 323 Y HN 0.020 nan 8.280 nan 0.000 0.537 324 K N -0.575 119.839 120.400 0.025 0.000 2.097 324 K HA -0.149 4.171 4.320 0.001 0.000 0.205 324 K C 2.488 179.085 176.600 -0.005 0.000 1.050 324 K CA 1.385 57.680 56.287 0.015 0.000 0.938 324 K CB -0.288 32.220 32.500 0.014 0.000 0.718 324 K HN 0.144 nan 8.250 nan 0.000 0.442 325 S N 1.066 116.732 115.700 -0.056 0.000 2.357 325 S HA -0.067 4.404 4.470 0.001 0.000 0.221 325 S C 1.955 176.565 174.600 0.017 0.000 1.031 325 S CA 0.682 58.889 58.200 0.012 0.000 0.982 325 S CB -0.159 63.101 63.200 0.101 0.000 0.853 325 S HN 0.163 nan 8.310 nan 0.000 0.458 326 I N 2.252 122.806 120.570 -0.025 0.000 2.068 326 I HA -0.288 3.882 4.170 0.001 0.000 0.238 326 I C 2.281 178.413 176.117 0.024 0.000 1.046 326 I CA 1.589 62.892 61.300 0.005 0.000 1.306 326 I CB -0.594 37.390 38.000 -0.028 0.000 1.023 326 I HN 0.339 nan 8.210 nan 0.000 0.399 327 N N 0.743 119.464 118.700 0.034 0.000 2.104 327 N HA -0.243 4.497 4.740 0.001 0.000 0.190 327 N C 1.741 177.263 175.510 0.021 0.000 1.024 327 N CA 1.369 54.440 53.050 0.034 0.000 0.853 327 N CB -0.392 38.119 38.487 0.041 0.000 1.008 327 N HN 0.388 nan 8.380 nan 0.000 0.424 328 K N 0.334 120.746 120.400 0.020 0.000 2.057 328 K HA -0.030 4.290 4.320 0.001 0.000 0.206 328 K C 1.810 178.414 176.600 0.006 0.000 1.050 328 K CA 1.264 57.561 56.287 0.016 0.000 0.935 328 K CB -0.081 32.432 32.500 0.022 0.000 0.715 328 K HN 0.016 nan 8.250 nan 0.000 0.439 329 T N 1.541 116.099 114.554 0.008 0.000 2.652 329 T HA -0.129 4.222 4.350 0.001 0.000 0.267 329 T C 1.532 176.209 174.700 -0.037 0.000 1.039 329 T CA 1.707 63.800 62.100 -0.013 0.000 1.153 329 T CB -0.390 68.479 68.868 0.001 0.000 0.863 329 T HN 0.310 nan 8.240 nan 0.000 0.428 330 N N 0.920 119.608 118.700 -0.019 0.000 2.104 330 N HA -0.086 4.654 4.740 0.001 0.000 0.190 330 N C 1.762 177.263 175.510 -0.016 0.000 1.024 330 N CA 1.073 54.110 53.050 -0.021 0.000 0.853 330 N CB -0.321 38.173 38.487 0.011 0.000 1.008 330 N HN 0.454 nan 8.380 nan 0.000 0.424 331 K N 0.670 121.068 120.400 -0.003 0.000 2.057 331 K HA 0.008 4.329 4.320 0.001 0.000 0.207 331 K C 1.777 178.375 176.600 -0.004 0.000 1.049 331 K CA 1.280 57.569 56.287 0.002 0.000 0.931 331 K CB -0.074 32.430 32.500 0.007 0.000 0.714 331 K HN 0.124 nan 8.250 nan 0.000 0.440 332 A N 0.482 123.293 122.820 -0.014 0.000 2.066 332 A HA -0.014 4.306 4.320 0.001 0.000 0.218 332 A C 1.831 179.395 177.584 -0.033 0.000 1.157 332 A CA 0.995 53.022 52.037 -0.016 0.000 0.670 332 A CB -0.201 18.790 19.000 -0.016 0.000 0.804 332 A HN 0.350 nan 8.150 nan 0.000 0.453 333 M N -0.803 118.755 119.600 -0.070 0.000 2.428 333 M HA 0.107 4.588 4.480 0.001 0.000 0.239 333 M C -0.260 176.018 176.300 -0.038 0.000 1.121 333 M CA -0.067 55.158 55.300 -0.125 0.000 1.019 333 M CB 0.233 32.636 32.600 -0.329 0.000 1.485 333 M HN 0.358 nan 8.290 nan 0.000 0.484 334 N N 1.503 120.205 118.700 0.003 0.000 2.758 334 N HA -0.148 4.592 4.740 0.001 0.000 0.248 334 N C -0.737 174.818 175.510 0.075 0.000 1.076 334 N CA 0.683 53.759 53.050 0.043 0.000 0.696 334 N CB -1.596 36.925 38.487 0.058 0.000 0.979 334 N HN 0.406 nan 8.380 nan 0.000 0.550 335 I N 0.926 121.527 120.570 0.052 0.000 2.474 335 I HA 0.109 4.279 4.170 0.001 0.000 0.287 335 I C 1.532 177.695 176.117 0.077 0.000 1.048 335 I CA -0.457 60.899 61.300 0.093 0.000 1.383 335 I CB 0.656 38.686 38.000 0.050 0.000 1.412 335 I HN 0.020 nan 8.210 nan 0.000 0.531 336 L N 0.000 121.278 121.223 0.092 0.000 2.949 336 L HA 0.000 4.340 4.340 0.001 0.000 0.249 336 L CA 0.000 54.885 54.840 0.076 0.000 0.813 336 L CB 0.000 42.111 42.059 0.087 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502