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 1goj_1_A DATA FIRST_RESID 2 DATA SEQUENCE SSSANSIKVV ARFRPQNRVE IESGGQPIVT FQGPDTCTVD SKEAQGSFTF DATA SEQUENCE DRVFDMSCKQ SDIFDFSIKP TVDDILNGYN GTVFAYGQTG AGKSYTMMGT DATA SEQUENCE SIDDPDGRGV IPRIVEQIFT SILSSAANIE YTVRVSYMEI YMERIRDLLA DATA SEQUENCE PQNDNLPVHE EKNRGVYVKG LLEIYVSSVQ EVYEVMRRGG NARAVAATNM DATA SEQUENCE NQESSRSHSI FVITITQKNV ETGSAKSGQL FLVDLAGSEK VGKTGASGQT DATA SEQUENCE LEEAKKINKS LSALGMVINA LTDGKSSHVP YRDSKLTRIL QESLGGNSRT DATA SEQUENCE TLIINCSPSS YNDAETLSTL RFGMRAKSIK NKAKVNAELS PAELKQMLAK DATA SEQUENCE AKTQ 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.004 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 2 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 3 S N 0.878 116.580 115.700 0.004 0.000 2.458 3 S HA 0.030 4.500 4.470 0.000 0.000 0.223 3 S C 1.850 176.454 174.600 0.007 0.000 1.019 3 S CA 0.682 58.888 58.200 0.010 0.000 0.937 3 S CB 0.196 63.404 63.200 0.013 0.000 0.788 3 S HN 0.611 nan 8.310 nan 0.000 0.511 4 S N 0.969 116.671 115.700 0.003 0.000 2.497 4 S HA 0.340 4.810 4.470 0.000 0.000 0.221 4 S C 1.579 176.179 174.600 0.001 0.000 1.037 4 S CA 0.322 58.524 58.200 0.003 0.000 0.920 4 S CB -0.100 63.101 63.200 0.002 0.000 0.800 4 S HN 0.435 nan 8.310 nan 0.000 0.505 5 A N 1.591 124.409 122.820 -0.003 0.000 2.247 5 A HA 0.152 4.472 4.320 0.000 0.000 0.205 5 A C 0.995 178.574 177.584 -0.008 0.000 1.261 5 A CA 0.227 52.260 52.037 -0.006 0.000 0.853 5 A CB -1.026 17.968 19.000 -0.011 0.000 0.793 5 A HN 0.669 nan 8.150 nan 0.000 0.487 6 N N 0.231 118.928 118.700 -0.004 0.000 2.758 6 N HA 0.128 4.868 4.740 0.000 0.000 0.293 6 N C -0.139 175.377 175.510 0.011 0.000 1.273 6 N CA -0.133 52.916 53.050 -0.002 0.000 1.022 6 N CB -0.033 38.456 38.487 0.003 0.000 1.334 6 N HN 0.258 nan 8.380 nan 0.000 0.519 7 S N 0.490 116.197 115.700 0.011 0.000 2.632 7 S HA 0.373 4.843 4.470 0.000 0.000 0.271 7 S C 0.307 174.924 174.600 0.027 0.000 1.260 7 S CA -0.621 57.589 58.200 0.016 0.000 1.010 7 S CB 0.758 63.966 63.200 0.013 0.000 0.965 7 S HN 0.233 nan 8.310 nan 0.000 0.534 8 I N 3.981 124.568 120.570 0.028 0.000 2.517 8 I HA 0.103 4.273 4.170 0.000 0.000 0.285 8 I C 0.312 176.459 176.117 0.050 0.000 1.106 8 I CA -0.234 61.091 61.300 0.042 0.000 1.402 8 I CB 0.443 38.457 38.000 0.022 0.000 1.399 8 I HN 0.399 nan 8.210 nan 0.000 0.535 9 K N 6.246 126.686 120.400 0.067 0.000 2.322 9 K HA 0.373 4.693 4.320 0.000 0.000 0.283 9 K C -0.673 175.980 176.600 0.088 0.000 1.042 9 K CA -0.345 55.990 56.287 0.079 0.000 0.958 9 K CB 1.514 34.062 32.500 0.080 0.000 0.984 9 K HN 0.270 nan 8.250 nan 0.000 0.473 10 V N 3.678 123.653 119.914 0.102 0.000 2.444 10 V HA 0.309 4.429 4.120 0.000 0.000 0.294 10 V C -0.374 175.757 176.094 0.061 0.000 1.022 10 V CA -1.029 61.311 62.300 0.067 0.000 0.850 10 V CB 1.797 33.676 31.823 0.094 0.000 0.992 10 V HN 0.534 nan 8.190 nan 0.000 0.426 11 V N 2.206 122.129 119.914 0.014 0.000 2.604 11 V HA 1.022 5.142 4.120 0.000 0.000 0.305 11 V C 0.036 176.092 176.094 -0.064 0.000 1.043 11 V CA -0.813 61.520 62.300 0.054 0.000 0.888 11 V CB 1.679 33.654 31.823 0.252 0.000 0.995 11 V HN 0.993 nan 8.190 nan 0.000 0.429 12 A N 4.555 127.323 122.820 -0.087 0.000 2.317 12 A HA 0.884 5.204 4.320 0.000 0.000 0.327 12 A C -0.073 177.606 177.584 0.158 0.000 1.178 12 A CA -0.881 51.079 52.037 -0.129 0.000 0.817 12 A CB 1.165 20.043 19.000 -0.204 0.000 1.189 12 A HN 1.046 nan 8.150 nan 0.000 0.489 13 R N 2.455 122.977 120.500 0.037 0.000 2.476 13 R HA 0.548 4.888 4.340 0.000 0.000 0.305 13 R C -2.044 174.243 176.300 -0.021 0.000 0.965 13 R CA -0.370 55.826 56.100 0.160 0.000 0.867 13 R CB 0.783 31.153 30.300 0.117 0.000 1.176 13 R HN 0.595 nan 8.270 nan 0.000 0.447 14 F N 4.551 124.606 119.950 0.175 0.000 2.415 14 F HA 0.429 4.956 4.527 -0.000 0.000 0.348 14 F C 0.795 176.653 175.800 0.097 0.000 1.119 14 F CA -0.572 57.524 58.000 0.161 0.000 1.069 14 F CB 1.330 40.503 39.000 0.288 0.000 1.124 14 F HN 0.435 nan 8.300 nan 0.000 0.472 15 R N 2.966 123.577 120.500 0.185 0.000 2.553 15 R HA 0.689 5.029 4.340 0.000 0.000 0.263 15 R C -2.957 173.403 176.300 0.100 0.000 1.066 15 R CA -1.947 54.200 56.100 0.078 0.000 1.135 15 R CB -0.043 30.244 30.300 -0.023 0.000 1.148 15 R HN 0.219 nan 8.270 nan 0.000 0.558 16 P HA -0.002 nan 4.420 nan 0.000 0.272 16 P C -0.785 176.533 177.300 0.029 0.000 1.240 16 P CA -0.253 62.869 63.100 0.037 0.000 0.791 16 P CB 0.522 32.220 31.700 -0.004 0.000 0.978 17 Q N 1.098 120.919 119.800 0.035 0.000 2.432 17 Q HA 0.068 4.408 4.340 0.000 0.000 0.264 17 Q C 0.603 176.594 176.000 -0.016 0.000 1.035 17 Q CA 0.357 56.173 55.803 0.021 0.000 0.908 17 Q CB 0.202 28.950 28.738 0.017 0.000 1.280 17 Q HN 0.546 nan 8.270 nan 0.000 0.455 18 N N 0.262 118.944 118.700 -0.031 0.000 2.491 18 N HA 0.196 4.936 4.740 0.000 0.000 0.279 18 N C 0.640 176.106 175.510 -0.073 0.000 1.236 18 N CA -0.885 52.134 53.050 -0.052 0.000 0.982 18 N CB 1.123 39.581 38.487 -0.049 0.000 1.194 18 N HN 0.458 nan 8.380 nan 0.000 0.582 19 R N -0.113 120.344 120.500 -0.071 0.000 2.083 19 R HA -0.142 4.198 4.340 0.000 0.000 0.237 19 R C 1.890 178.117 176.300 -0.122 0.000 1.137 19 R CA 1.583 57.636 56.100 -0.079 0.000 0.951 19 R CB -0.566 29.698 30.300 -0.060 0.000 0.851 19 R HN 0.595 nan 8.270 nan 0.000 0.434 20 V N 1.214 121.039 119.914 -0.147 0.000 2.407 20 V HA -0.219 3.901 4.120 0.000 0.000 0.248 20 V C 1.616 177.428 176.094 -0.470 0.000 1.055 20 V CA 2.050 64.207 62.300 -0.239 0.000 1.049 20 V CB -0.169 31.544 31.823 -0.184 0.000 0.662 20 V HN 0.435 nan 8.190 nan 0.000 0.455 21 E N -0.010 119.931 120.200 -0.431 0.000 2.015 21 E HA -0.172 4.178 4.350 0.000 0.000 0.191 21 E C 2.169 178.601 176.600 -0.280 0.000 0.991 21 E CA 1.805 57.903 56.400 -0.503 0.000 0.802 21 E CB -0.262 29.337 29.700 -0.169 0.000 0.759 21 E HN 0.607 nan 8.360 nan 0.000 0.447 22 I N 1.596 122.073 120.570 -0.155 0.000 2.118 22 I HA -0.293 3.877 4.170 0.000 0.000 0.241 22 I C 1.846 177.908 176.117 -0.092 0.000 1.070 22 I CA 1.435 62.681 61.300 -0.090 0.000 1.327 22 I CB -0.320 37.643 38.000 -0.061 0.000 1.034 22 I HN 0.113 nan 8.210 nan 0.000 0.405 23 E N 0.007 120.139 120.200 -0.114 0.000 2.463 23 E HA 0.019 4.369 4.350 0.000 0.000 0.191 23 E C 1.040 177.581 176.600 -0.098 0.000 1.083 23 E CA 0.107 56.455 56.400 -0.088 0.000 0.872 23 E CB 0.143 29.798 29.700 -0.075 0.000 0.966 23 E HN 0.300 nan 8.360 nan 0.000 0.491 24 S N -0.428 115.182 115.700 -0.149 0.000 2.663 24 S HA 0.246 4.716 4.470 0.000 0.000 0.243 24 S C 0.986 175.582 174.600 -0.007 0.000 1.009 24 S CA 0.283 58.418 58.200 -0.108 0.000 0.988 24 S CB 1.241 64.265 63.200 -0.293 0.000 0.896 24 S HN 0.471 nan 8.310 nan 0.000 0.502 25 G N 1.515 110.306 108.800 -0.015 0.000 2.141 25 G HA2 -0.174 3.786 3.960 0.000 0.000 0.242 25 G HA3 -0.174 3.786 3.960 0.000 0.000 0.242 25 G C 0.319 175.247 174.900 0.046 0.000 0.982 25 G CA -0.334 44.781 45.100 0.025 0.000 0.662 25 G HN 0.783 nan 8.290 nan 0.000 0.527 26 G N -0.493 108.323 108.800 0.026 0.000 2.398 26 G HA2 0.510 4.470 3.960 0.000 0.000 0.246 26 G HA3 0.510 4.470 3.960 0.000 0.000 0.246 26 G C -0.052 174.875 174.900 0.045 0.000 1.289 26 G CA 0.137 45.277 45.100 0.066 0.000 0.869 26 G HN 0.350 nan 8.290 nan 0.000 0.543 27 Q N 1.394 121.229 119.800 0.059 0.000 2.433 27 Q HA 0.418 4.758 4.340 0.000 0.000 0.279 27 Q C -2.587 173.440 176.000 0.045 0.000 1.105 27 Q CA -2.046 53.782 55.803 0.041 0.000 0.815 27 Q CB 2.609 31.367 28.738 0.033 0.000 1.403 27 Q HN 0.381 nan 8.270 nan 0.000 0.435 28 P HA 0.173 nan 4.420 nan 0.000 0.271 28 P C 0.195 177.496 177.300 0.001 0.000 1.220 28 P CA 0.182 63.296 63.100 0.024 0.000 0.768 28 P CB 0.429 32.141 31.700 0.021 0.000 0.848 29 I N 0.976 121.538 120.570 -0.013 0.000 4.225 29 I HA 0.306 4.476 4.170 0.000 0.000 0.327 29 I C -0.171 175.886 176.117 -0.101 0.000 1.422 29 I CA -0.502 60.781 61.300 -0.029 0.000 1.150 29 I CB 1.002 39.010 38.000 0.014 0.000 1.192 29 I HN -0.016 nan 8.210 nan 0.000 0.440 30 V N 1.566 121.358 119.914 -0.204 0.000 2.448 30 V HA 0.598 4.718 4.120 0.000 0.000 0.295 30 V C -0.362 175.363 176.094 -0.615 0.000 1.025 30 V CA 0.232 62.256 62.300 -0.460 0.000 0.859 30 V CB 1.914 33.267 31.823 -0.783 0.000 0.988 30 V HN 0.324 nan 8.190 nan 0.000 0.431 31 T N 7.213 121.395 114.554 -0.618 0.000 2.918 31 T HA 0.669 5.019 4.350 0.000 0.000 0.286 31 T C -1.046 173.193 174.700 -0.769 0.000 1.026 31 T CA -0.007 61.783 62.100 -0.517 0.000 1.031 31 T CB 1.202 69.938 68.868 -0.221 0.000 1.046 31 T HN 0.446 nan 8.240 nan 0.000 0.479 32 F N 1.844 121.750 119.950 -0.074 0.000 2.444 32 F HA 0.479 5.006 4.527 0.000 0.000 0.342 32 F C 0.984 176.766 175.800 -0.030 0.000 1.121 32 F CA -0.787 57.181 58.000 -0.053 0.000 0.997 32 F CB 1.836 40.801 39.000 -0.058 0.000 1.130 32 F HN 0.421 nan 8.300 nan 0.000 0.454 33 Q N 2.123 121.991 119.800 0.114 0.000 2.093 33 Q HA 0.356 4.696 4.340 0.000 0.000 0.234 33 Q C 1.353 177.395 176.000 0.071 0.000 0.988 33 Q CA 0.701 56.543 55.803 0.064 0.000 0.855 33 Q CB -0.615 28.138 28.738 0.026 0.000 1.026 33 Q HN 0.771 nan 8.270 nan 0.000 0.506 34 G N 0.349 109.184 108.800 0.059 0.000 2.510 34 G HA2 0.283 4.243 3.960 0.000 0.000 0.280 34 G HA3 0.283 4.243 3.960 0.000 0.000 0.280 34 G C -1.901 173.022 174.900 0.037 0.000 1.386 34 G CA -0.754 44.369 45.100 0.038 0.000 1.047 34 G HN 0.233 nan 8.290 nan 0.000 0.527 35 P HA 0.081 nan 4.420 nan 0.000 0.245 35 P C -0.241 177.028 177.300 -0.050 0.000 1.212 35 P CA 0.955 64.019 63.100 -0.059 0.000 0.774 35 P CB 0.302 31.956 31.700 -0.076 0.000 0.999 36 D N -2.802 117.612 120.400 0.024 0.000 2.539 36 D HA 0.103 4.743 4.640 0.000 0.000 0.232 36 D C -0.165 176.214 176.300 0.132 0.000 1.256 36 D CA -0.199 53.843 54.000 0.070 0.000 0.810 36 D CB -0.168 40.663 40.800 0.051 0.000 1.090 36 D HN -0.199 nan 8.370 nan 0.000 0.519 37 T N 0.256 114.891 114.554 0.136 0.000 2.900 37 T HA 0.651 5.001 4.350 0.000 0.000 0.295 37 T C -0.584 174.228 174.700 0.187 0.000 1.044 37 T CA -0.672 61.509 62.100 0.136 0.000 0.995 37 T CB 1.932 70.832 68.868 0.053 0.000 1.072 37 T HN 0.449 nan 8.240 nan 0.000 0.473 38 C N 0.452 119.852 119.300 0.167 0.000 3.090 38 C HA 0.953 5.413 4.460 0.000 0.000 0.305 38 C C -0.642 174.358 174.990 0.017 0.000 1.292 38 C CA -0.665 58.359 59.018 0.010 0.000 1.482 38 C CB 1.177 28.930 27.740 0.023 0.000 1.897 38 C HN 0.807 nan 8.230 nan 0.000 0.469 39 T N 1.804 116.277 114.554 -0.135 0.000 2.921 39 T HA 0.656 5.006 4.350 0.000 0.000 0.297 39 T C -0.345 174.313 174.700 -0.071 0.000 1.013 39 T CA -0.409 61.669 62.100 -0.036 0.000 0.990 39 T CB 1.462 70.288 68.868 -0.069 0.000 1.023 39 T HN 1.622 nan 8.240 nan 0.000 0.447 40 V N 0.356 120.308 119.914 0.063 0.000 2.513 40 V HA 0.894 5.014 4.120 0.000 0.000 0.299 40 V C -0.998 175.121 176.094 0.042 0.000 1.035 40 V CA -0.802 61.523 62.300 0.042 0.000 0.889 40 V CB 1.787 33.686 31.823 0.127 0.000 0.988 40 V HN 0.846 nan 8.190 nan 0.000 0.440 41 D N 2.763 123.169 120.400 0.010 0.000 2.386 41 D HA 0.648 5.289 4.640 0.000 0.000 0.247 41 D C -0.781 175.528 176.300 0.016 0.000 1.336 41 D CA 0.238 54.245 54.000 0.012 0.000 0.976 41 D CB 1.760 42.555 40.800 -0.008 0.000 1.257 41 D HN 0.902 nan 8.370 nan 0.000 0.570 42 S N 2.493 118.211 115.700 0.029 0.000 2.672 42 S HA 0.341 4.811 4.470 0.000 0.000 0.271 42 S C 0.725 175.342 174.600 0.029 0.000 1.171 42 S CA -0.646 57.572 58.200 0.029 0.000 0.817 42 S CB 1.172 64.395 63.200 0.038 0.000 1.150 42 S HN 0.280 nan 8.310 nan 0.000 0.478 43 K N 0.641 121.056 120.400 0.024 0.000 2.020 43 K HA -0.035 4.285 4.320 0.000 0.000 0.212 43 K C 0.372 176.985 176.600 0.022 0.000 1.050 43 K CA 1.430 57.728 56.287 0.020 0.000 0.929 43 K CB -0.051 32.458 32.500 0.014 0.000 0.714 43 K HN 0.427 nan 8.250 nan 0.000 0.443 44 E N -0.930 119.285 120.200 0.025 0.000 2.585 44 E HA 0.194 4.544 4.350 0.000 0.000 0.206 44 E C -0.055 176.573 176.600 0.047 0.000 1.007 44 E CA -0.077 56.340 56.400 0.028 0.000 1.028 44 E CB 1.249 30.958 29.700 0.015 0.000 1.087 44 E HN 0.269 nan 8.360 nan 0.000 0.455 45 A N 0.337 123.192 122.820 0.058 0.000 2.611 45 A HA 0.394 4.714 4.320 0.000 0.000 0.208 45 A C -0.586 177.061 177.584 0.105 0.000 1.958 45 A CA -0.113 51.977 52.037 0.089 0.000 1.718 45 A CB 0.403 19.455 19.000 0.087 0.000 1.357 45 A HN 0.138 nan 8.150 nan 0.000 0.428 46 Q N -1.394 118.468 119.800 0.103 0.000 3.177 46 Q HA 0.177 4.517 4.340 0.000 0.000 0.038 46 Q C -0.225 175.852 176.000 0.128 0.000 1.678 46 Q CA 0.714 56.570 55.803 0.087 0.000 0.268 46 Q CB -1.470 27.297 28.738 0.048 0.000 0.584 46 Q HN 2.339 nan 8.270 nan 0.000 0.322 47 G N 0.602 109.459 108.800 0.095 0.000 2.345 47 G HA2 0.313 4.273 3.960 0.000 0.000 0.310 47 G HA3 0.313 4.273 3.960 0.000 0.000 0.310 47 G C -1.621 173.246 174.900 -0.056 0.000 1.476 47 G CA -0.131 44.961 45.100 -0.013 0.000 0.978 47 G HN 0.584 nan 8.290 nan 0.000 0.656 48 S N -0.478 114.992 115.700 -0.383 0.000 2.519 48 S HA 0.868 5.338 4.470 0.000 0.000 0.309 48 S C -1.172 173.089 174.600 -0.566 0.000 1.100 48 S CA -0.586 57.461 58.200 -0.255 0.000 1.059 48 S CB 0.421 63.512 63.200 -0.182 0.000 1.008 48 S HN 0.608 nan 8.310 nan 0.000 0.478 49 F N 1.713 121.615 119.950 -0.079 0.000 2.551 49 F HA 0.512 5.039 4.527 0.000 0.000 0.316 49 F C 0.480 176.098 175.800 -0.304 0.000 1.089 49 F CA -0.662 57.205 58.000 -0.222 0.000 0.915 49 F CB 2.402 41.309 39.000 -0.155 0.000 1.186 49 F HN 0.270 nan 8.300 nan 0.000 0.456 50 T N 3.585 117.923 114.554 -0.359 0.000 2.840 50 T HA 0.657 5.007 4.350 0.000 0.000 0.287 50 T C -0.948 173.471 174.700 -0.469 0.000 0.991 50 T CA -0.395 61.543 62.100 -0.270 0.000 0.964 50 T CB 0.563 69.342 68.868 -0.147 0.000 0.954 50 T HN 0.233 nan 8.240 nan 0.000 0.438 51 F N 0.517 120.526 119.950 0.097 0.000 2.712 51 F HA 0.408 4.936 4.527 0.000 0.000 0.367 51 F C 1.268 177.092 175.800 0.041 0.000 1.132 51 F CA -1.304 56.739 58.000 0.072 0.000 1.066 51 F CB 0.727 39.780 39.000 0.089 0.000 1.416 51 F HN 0.423 nan 8.300 nan 0.000 0.515 52 D N -0.519 120.039 120.400 0.263 0.000 2.350 52 D HA 0.056 4.696 4.640 0.000 0.000 0.216 52 D C 0.045 176.404 176.300 0.098 0.000 0.968 52 D CA 1.074 55.157 54.000 0.138 0.000 0.894 52 D CB 0.257 41.127 40.800 0.117 0.000 0.909 52 D HN 0.216 nan 8.370 nan 0.000 0.520 53 R N -0.810 119.761 120.500 0.118 0.000 2.858 53 R HA 0.332 4.672 4.340 0.000 0.000 0.252 53 R C -2.571 173.701 176.300 -0.046 0.000 1.063 53 R CA -0.439 55.631 56.100 -0.050 0.000 0.955 53 R CB 0.744 30.944 30.300 -0.167 0.000 1.259 53 R HN -0.170 nan 8.270 nan 0.000 0.477 54 V N 4.824 124.649 119.914 -0.149 0.000 2.525 54 V HA 0.583 4.703 4.120 0.000 0.000 0.299 54 V C -1.011 174.961 176.094 -0.202 0.000 1.034 54 V CA -0.516 61.805 62.300 0.036 0.000 0.863 54 V CB 1.592 33.618 31.823 0.338 0.000 0.999 54 V HN 0.608 nan 8.190 nan 0.000 0.423 55 F N 3.439 123.458 119.950 0.115 0.000 2.415 55 F HA 0.500 5.027 4.527 0.000 0.000 0.348 55 F C 0.656 176.415 175.800 -0.067 0.000 1.119 55 F CA -0.765 57.224 58.000 -0.019 0.000 1.069 55 F CB 1.241 40.247 39.000 0.010 0.000 1.124 55 F HN 0.690 nan 8.300 nan 0.000 0.472 56 D N 1.632 121.874 120.400 -0.264 0.000 2.433 56 D HA 0.162 4.802 4.640 0.000 0.000 0.255 56 D C 0.961 177.193 176.300 -0.113 0.000 1.226 56 D CA -0.456 53.177 54.000 -0.613 0.000 1.015 56 D CB 0.590 40.587 40.800 -1.338 0.000 1.091 56 D HN 0.401 nan 8.370 nan 0.000 0.527 57 M N -0.143 119.434 119.600 -0.038 0.000 2.346 57 M HA -0.114 4.366 4.480 0.000 0.000 0.263 57 M C 1.865 178.174 176.300 0.015 0.000 1.064 57 M CA 1.589 56.922 55.300 0.055 0.000 1.083 57 M CB -0.775 31.876 32.600 0.086 0.000 1.399 57 M HN 0.560 nan 8.290 nan 0.000 0.435 58 S N -1.750 113.933 115.700 -0.027 0.000 2.470 58 S HA 0.033 4.503 4.470 0.000 0.000 0.225 58 S C 0.932 175.536 174.600 0.007 0.000 1.006 58 S CA -0.406 57.787 58.200 -0.011 0.000 0.934 58 S CB -0.783 62.400 63.200 -0.028 0.000 0.778 58 S HN 0.463 nan 8.310 nan 0.000 0.517 59 C N 3.568 122.877 119.300 0.015 0.000 2.596 59 C HA 0.297 4.757 4.460 0.000 0.000 0.414 59 C C 0.943 175.956 174.990 0.038 0.000 1.396 59 C CA -0.420 58.627 59.018 0.048 0.000 1.698 59 C CB -0.923 26.902 27.740 0.141 0.000 2.572 59 C HN 0.540 nan 8.230 nan 0.000 0.604 60 K N 1.972 122.398 120.400 0.042 0.000 2.177 60 K HA 0.169 4.489 4.320 0.000 0.000 0.238 60 K C 1.169 177.784 176.600 0.024 0.000 1.015 60 K CA -0.690 55.629 56.287 0.053 0.000 0.922 60 K CB 0.542 33.077 32.500 0.060 0.000 1.127 60 K HN 0.566 nan 8.250 nan 0.000 0.469 61 Q N 0.362 120.176 119.800 0.025 0.000 2.096 61 Q HA -0.174 4.166 4.340 0.000 0.000 0.204 61 Q C 1.982 177.991 176.000 0.016 0.000 0.982 61 Q CA 2.255 58.040 55.803 -0.029 0.000 0.850 61 Q CB -0.411 28.269 28.738 -0.097 0.000 0.901 61 Q HN 0.752 nan 8.270 nan 0.000 0.422 62 S N 0.930 116.663 115.700 0.056 0.000 2.402 62 S HA -0.139 4.331 4.470 0.000 0.000 0.229 62 S C 1.436 176.165 174.600 0.214 0.000 1.021 62 S CA 1.136 59.416 58.200 0.133 0.000 0.974 62 S CB -0.122 63.145 63.200 0.112 0.000 0.800 62 S HN 0.218 nan 8.310 nan 0.000 0.484 63 D N 2.010 122.518 120.400 0.179 0.000 2.097 63 D HA -0.032 4.608 4.640 0.000 0.000 0.195 63 D C 2.088 178.529 176.300 0.236 0.000 0.989 63 D CA 1.031 55.210 54.000 0.299 0.000 0.827 63 D CB -0.251 40.648 40.800 0.165 0.000 0.966 63 D HN 0.317 nan 8.370 nan 0.000 0.456 64 I N 0.767 121.242 120.570 -0.159 0.000 2.118 64 I HA -0.257 3.913 4.170 0.000 0.000 0.241 64 I C 2.422 178.548 176.117 0.014 0.000 1.070 64 I CA 0.978 62.019 61.300 -0.432 0.000 1.327 64 I CB -1.257 36.511 38.000 -0.387 0.000 1.034 64 I HN -0.045 nan 8.210 nan 0.000 0.405 65 F N 2.359 122.290 119.950 -0.032 0.000 2.075 65 F HA -0.222 4.305 4.527 0.000 0.000 0.297 65 F C 2.315 178.146 175.800 0.052 0.000 1.113 65 F CA 1.797 59.802 58.000 0.008 0.000 1.218 65 F CB -0.345 38.646 39.000 -0.016 0.000 0.984 65 F HN 0.104 nan 8.300 nan 0.000 0.472 66 D N -0.471 119.963 120.400 0.056 0.000 2.178 66 D HA -0.156 4.484 4.640 0.000 0.000 0.202 66 D C 1.975 178.136 176.300 -0.232 0.000 0.974 66 D CA 1.334 55.251 54.000 -0.139 0.000 0.841 66 D CB -0.411 40.360 40.800 -0.049 0.000 0.953 66 D HN 0.333 nan 8.370 nan 0.000 0.478 67 F N 0.008 120.001 119.950 0.072 0.000 2.754 67 F HA 0.050 4.577 4.527 -0.000 0.000 0.297 67 F C 1.780 177.663 175.800 0.139 0.000 1.122 67 F CA 0.294 58.379 58.000 0.141 0.000 1.400 67 F CB 0.462 39.637 39.000 0.291 0.000 1.117 67 F HN -0.077 nan 8.300 nan 0.000 0.587 68 S N -2.664 113.175 115.700 0.232 0.000 2.583 68 S HA 0.189 4.659 4.470 0.000 0.000 0.264 68 S C 0.917 175.541 174.600 0.040 0.000 1.008 68 S CA -0.230 58.072 58.200 0.169 0.000 1.435 68 S CB -0.207 63.190 63.200 0.329 0.000 1.236 68 S HN 0.000 nan 8.310 nan 0.000 0.669 69 I N 1.895 122.413 120.570 -0.087 0.000 3.300 69 I HA 0.328 4.499 4.170 0.000 0.000 0.279 69 I C 2.321 178.241 176.117 -0.329 0.000 1.172 69 I CA 0.516 61.735 61.300 -0.136 0.000 1.431 69 I CB -0.988 37.003 38.000 -0.015 0.000 1.240 69 I HN 0.245 nan 8.210 nan 0.000 0.453 70 K N 1.494 121.446 120.400 -0.746 0.000 2.089 70 K HA -0.196 4.124 4.320 0.000 0.000 0.210 70 K C -0.672 175.757 176.600 -0.286 0.000 1.048 70 K CA 1.997 57.838 56.287 -0.744 0.000 0.926 70 K CB -0.771 31.263 32.500 -0.777 0.000 0.714 70 K HN 0.172 nan 8.250 nan 0.000 0.448 71 P HA -0.079 nan 4.420 nan 0.000 0.222 71 P C 0.782 178.044 177.300 -0.062 0.000 1.147 71 P CA 1.170 64.207 63.100 -0.106 0.000 0.790 71 P CB 0.097 31.747 31.700 -0.083 0.000 0.780 72 T N -1.103 113.419 114.554 -0.054 0.000 2.821 72 T HA -0.073 4.277 4.350 0.000 0.000 0.267 72 T C 1.734 176.446 174.700 0.020 0.000 1.046 72 T CA 0.989 63.086 62.100 -0.004 0.000 1.139 72 T CB -0.737 68.142 68.868 0.018 0.000 0.871 72 T HN -0.108 nan 8.240 nan 0.000 0.454 73 V N 2.010 121.931 119.914 0.012 0.000 2.407 73 V HA -0.158 3.962 4.120 0.000 0.000 0.248 73 V C 2.271 178.386 176.094 0.034 0.000 1.055 73 V CA 1.627 63.950 62.300 0.039 0.000 1.049 73 V CB -0.546 31.318 31.823 0.068 0.000 0.662 73 V HN 0.415 nan 8.190 nan 0.000 0.455 74 D N 0.077 120.488 120.400 0.018 0.000 2.144 74 D HA -0.151 4.489 4.640 0.000 0.000 0.199 74 D C 1.915 178.265 176.300 0.084 0.000 0.984 74 D CA 1.293 55.314 54.000 0.035 0.000 0.834 74 D CB -0.328 40.478 40.800 0.009 0.000 0.955 74 D HN 0.433 nan 8.370 nan 0.000 0.465 75 D N 0.539 120.987 120.400 0.080 0.000 2.097 75 D HA -0.104 4.536 4.640 0.000 0.000 0.195 75 D C 2.233 178.682 176.300 0.248 0.000 0.989 75 D CA 0.267 54.368 54.000 0.168 0.000 0.827 75 D CB -0.256 40.585 40.800 0.068 0.000 0.966 75 D HN 0.241 nan 8.370 nan 0.000 0.456 76 I N 0.678 121.334 120.570 0.143 0.000 2.286 76 I HA -0.206 3.964 4.170 0.000 0.000 0.248 76 I C 2.007 178.181 176.117 0.096 0.000 1.115 76 I CA 0.766 62.133 61.300 0.111 0.000 1.392 76 I CB 0.077 38.115 38.000 0.062 0.000 1.065 76 I HN -0.058 nan 8.210 nan 0.000 0.418 77 L N 0.809 122.088 121.223 0.094 0.000 2.456 77 L HA -0.135 4.205 4.340 0.000 0.000 0.224 77 L C 1.166 178.117 176.870 0.136 0.000 1.148 77 L CA 0.616 55.524 54.840 0.114 0.000 0.825 77 L CB -0.523 41.579 42.059 0.071 0.000 0.937 77 L HN 0.339 nan 8.230 nan 0.000 0.450 78 N N -0.267 118.512 118.700 0.131 0.000 2.214 78 N HA 0.127 4.867 4.740 0.000 0.000 0.214 78 N C 1.109 176.560 175.510 -0.098 0.000 1.132 78 N CA 0.855 53.960 53.050 0.091 0.000 0.856 78 N CB 1.287 39.913 38.487 0.232 0.000 1.020 78 N HN 0.274 nan 8.380 nan 0.000 0.509 79 G N 0.456 109.205 108.800 -0.085 0.000 2.131 79 G HA2 -0.262 3.698 3.960 0.000 0.000 0.223 79 G HA3 -0.262 3.698 3.960 0.000 0.000 0.223 79 G C -0.563 174.155 174.900 -0.303 0.000 0.990 79 G CA -0.200 44.777 45.100 -0.205 0.000 0.671 79 G HN 0.289 nan 8.290 nan 0.000 0.521 80 Y N 0.502 120.818 120.300 0.026 0.000 2.387 80 Y HA 0.627 5.177 4.550 0.000 0.000 0.330 80 Y C 0.666 176.591 175.900 0.041 0.000 1.133 80 Y CA -1.143 56.976 58.100 0.031 0.000 1.152 80 Y CB 1.071 39.549 38.460 0.030 0.000 1.215 80 Y HN 0.063 nan 8.280 nan 0.000 0.466 81 N N 0.497 119.326 118.700 0.215 0.000 2.492 81 N HA 0.697 5.437 4.740 0.000 0.000 0.289 81 N C -0.222 175.392 175.510 0.173 0.000 1.133 81 N CA -0.293 52.860 53.050 0.172 0.000 0.961 81 N CB 1.815 40.399 38.487 0.162 0.000 1.186 81 N HN 0.886 nan 8.380 nan 0.000 0.493 82 G N -1.015 107.890 108.800 0.175 0.000 2.623 82 G HA2 0.586 4.546 3.960 0.000 0.000 0.290 82 G HA3 0.586 4.546 3.960 0.000 0.000 0.290 82 G C -1.586 173.414 174.900 0.166 0.000 1.437 82 G CA -0.365 44.822 45.100 0.146 0.000 0.798 82 G HN 0.389 nan 8.290 nan 0.000 0.488 83 T N -0.450 114.164 114.554 0.101 0.000 2.956 83 T HA 0.588 4.938 4.350 0.000 0.000 0.312 83 T C -1.084 173.596 174.700 -0.033 0.000 1.151 83 T CA -0.407 61.696 62.100 0.005 0.000 1.024 83 T CB 2.010 70.786 68.868 -0.154 0.000 1.140 83 T HN 0.613 nan 8.240 nan 0.000 0.473 84 V N 3.387 123.245 119.914 -0.093 0.000 2.444 84 V HA 0.590 4.710 4.120 0.000 0.000 0.294 84 V C -1.115 174.937 176.094 -0.069 0.000 1.022 84 V CA -0.802 61.501 62.300 0.005 0.000 0.850 84 V CB 0.984 32.840 31.823 0.054 0.000 0.992 84 V HN 0.797 nan 8.190 nan 0.000 0.426 85 F N 2.559 122.583 119.950 0.123 0.000 2.450 85 F HA 0.787 5.314 4.527 -0.000 0.000 0.332 85 F C 0.524 176.411 175.800 0.145 0.000 1.093 85 F CA -0.625 57.461 58.000 0.142 0.000 1.003 85 F CB 1.887 40.985 39.000 0.163 0.000 1.151 85 F HN 0.518 nan 8.300 nan 0.000 0.474 86 A N 3.454 126.482 122.820 0.347 0.000 2.285 86 A HA 0.581 4.901 4.320 0.000 0.000 0.310 86 A C -1.910 175.845 177.584 0.285 0.000 1.266 86 A CA -0.498 51.687 52.037 0.246 0.000 0.832 86 A CB 0.124 19.221 19.000 0.161 0.000 1.163 86 A HN 0.708 nan 8.150 nan 0.000 0.499 87 Y N 1.903 122.273 120.300 0.116 0.000 2.485 87 Y HA 0.691 5.241 4.550 0.000 0.000 0.345 87 Y C 0.311 176.208 175.900 -0.004 0.000 0.998 87 Y CA 0.312 58.446 58.100 0.057 0.000 1.059 87 Y CB 2.056 40.556 38.460 0.066 0.000 1.234 87 Y HN 1.321 nan 8.280 nan 0.000 0.461 88 G N 4.053 112.625 108.800 -0.379 0.000 2.350 88 G HA2 0.169 4.129 3.960 0.000 0.000 0.304 88 G HA3 0.169 4.129 3.960 0.000 0.000 0.304 88 G C -1.864 172.877 174.900 -0.265 0.000 1.421 88 G CA -0.786 44.181 45.100 -0.220 0.000 0.934 88 G HN 0.890 nan 8.290 nan 0.000 0.632 89 Q N -0.188 119.515 119.800 -0.162 0.000 2.454 89 Q HA 0.465 4.805 4.340 0.000 0.000 0.247 89 Q C 0.067 176.017 176.000 -0.084 0.000 1.028 89 Q CA 0.375 56.104 55.803 -0.124 0.000 0.910 89 Q CB 0.375 29.071 28.738 -0.069 0.000 1.276 89 Q HN 0.432 nan 8.270 nan 0.000 0.489 90 T N 1.521 116.035 114.554 -0.067 0.000 2.934 90 T HA 0.282 4.632 4.350 0.000 0.000 0.306 90 T C 1.014 175.703 174.700 -0.019 0.000 1.042 90 T CA 1.041 63.117 62.100 -0.040 0.000 1.145 90 T CB 0.076 68.925 68.868 -0.032 0.000 0.982 90 T HN 0.979 nan 8.240 nan 0.000 0.544 91 G N 1.884 110.677 108.800 -0.012 0.000 2.179 91 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 91 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 91 G C 1.032 175.927 174.900 -0.009 0.000 0.977 91 G CA 0.286 45.383 45.100 -0.005 0.000 0.641 91 G HN 1.038 nan 8.290 nan 0.000 0.533 92 A N -0.319 122.493 122.820 -0.014 0.000 2.016 92 A HA 0.545 4.865 4.320 0.000 0.000 0.217 92 A C 2.402 179.979 177.584 -0.011 0.000 1.162 92 A CA 2.204 54.231 52.037 -0.018 0.000 0.662 92 A CB -0.246 18.733 19.000 -0.035 0.000 0.812 92 A HN 2.449 nan 8.150 nan 0.000 0.450 93 G N -1.045 107.762 108.800 0.012 0.000 2.157 93 G HA2 -0.136 3.824 3.960 0.000 0.000 0.118 93 G HA3 -0.136 3.824 3.960 0.000 0.000 0.118 93 G C 0.651 175.613 174.900 0.103 0.000 1.032 93 G CA 0.382 45.517 45.100 0.058 0.000 0.697 93 G HN 0.386 nan 8.290 nan 0.000 0.495 94 K N 0.456 120.899 120.400 0.071 0.000 2.001 94 K HA 0.006 4.326 4.320 0.000 0.000 0.208 94 K C 2.587 179.238 176.600 0.085 0.000 1.048 94 K CA 1.693 58.027 56.287 0.079 0.000 0.932 94 K CB -0.217 32.322 32.500 0.064 0.000 0.715 94 K HN 0.262 nan 8.250 nan 0.000 0.437 95 S N 0.532 116.282 115.700 0.082 0.000 2.368 95 S HA -0.167 4.303 4.470 0.000 0.000 0.224 95 S C 1.793 176.428 174.600 0.058 0.000 1.029 95 S CA 1.043 59.282 58.200 0.065 0.000 0.988 95 S CB -0.395 62.842 63.200 0.061 0.000 0.838 95 S HN 0.323 nan 8.310 nan 0.000 0.462 96 Y N 2.673 122.964 120.300 -0.015 0.000 2.165 96 Y HA -0.210 4.340 4.550 -0.000 0.000 0.286 96 Y C 2.483 178.362 175.900 -0.035 0.000 1.155 96 Y CA 1.821 59.906 58.100 -0.026 0.000 1.164 96 Y CB -0.790 37.657 38.460 -0.020 0.000 0.978 96 Y HN 0.172 nan 8.280 nan 0.000 0.513 97 T N 0.527 115.124 114.554 0.071 0.000 2.857 97 T HA -0.121 4.229 4.350 0.000 0.000 0.266 97 T C 1.790 176.441 174.700 -0.081 0.000 1.048 97 T CA 1.532 63.623 62.100 -0.014 0.000 1.139 97 T CB -0.105 68.799 68.868 0.060 0.000 0.874 97 T HN 0.236 nan 8.240 nan 0.000 0.455 98 M N -0.171 119.400 119.600 -0.049 0.000 2.160 98 M HA 0.272 4.752 4.480 0.000 0.000 0.264 98 M C 2.084 178.294 176.300 -0.150 0.000 1.073 98 M CA 1.383 56.642 55.300 -0.067 0.000 1.142 98 M CB -0.822 31.772 32.600 -0.011 0.000 1.358 98 M HN 0.233 nan 8.290 nan 0.000 0.422 99 M N -1.008 118.498 119.600 -0.156 0.000 2.730 99 M HA 0.394 4.874 4.480 0.000 0.000 0.258 99 M C 0.541 176.687 176.300 -0.255 0.000 1.279 99 M CA 0.822 55.994 55.300 -0.213 0.000 1.183 99 M CB 0.473 32.986 32.600 -0.145 0.000 1.291 99 M HN 0.382 nan 8.290 nan 0.000 0.518 100 G N -1.076 107.559 108.800 -0.275 0.000 2.603 100 G HA2 -0.220 3.740 3.960 0.000 0.000 0.686 100 G HA3 -0.220 3.740 3.960 0.000 0.000 0.686 100 G C 0.225 174.995 174.900 -0.216 0.000 1.286 100 G CA -0.005 44.845 45.100 -0.418 0.000 0.871 100 G HN 0.237 nan 8.290 nan 0.000 0.568 101 T N -1.206 113.251 114.554 -0.162 0.000 2.665 101 T HA 0.166 4.516 4.350 0.000 0.000 0.268 101 T C 1.251 175.936 174.700 -0.024 0.000 1.035 101 T CA 3.023 65.140 62.100 0.029 0.000 1.151 101 T CB -0.365 68.568 68.868 0.109 0.000 0.862 101 T HN 2.114 nan 8.240 nan 0.000 0.438 102 S N -1.217 114.442 115.700 -0.070 0.000 2.543 102 S HA 0.379 4.849 4.470 0.000 0.000 0.273 102 S C 0.559 175.091 174.600 -0.113 0.000 1.152 102 S CA -0.591 57.567 58.200 -0.070 0.000 0.910 102 S CB 0.984 64.165 63.200 -0.032 0.000 1.105 102 S HN 0.400 nan 8.310 nan 0.000 0.465 103 I N 0.462 120.939 120.570 -0.156 0.000 3.001 103 I HA 0.181 4.351 4.170 0.000 0.000 0.268 103 I C 0.599 176.668 176.117 -0.079 0.000 1.267 103 I CA 0.951 62.108 61.300 -0.237 0.000 1.472 103 I CB -0.110 37.599 38.000 -0.485 0.000 1.089 103 I HN 0.428 nan 8.210 nan 0.000 0.468 104 D N 1.017 121.406 120.400 -0.020 0.000 2.349 104 D HA 0.021 4.661 4.640 0.000 0.000 0.214 104 D C -0.022 176.289 176.300 0.018 0.000 1.063 104 D CA 0.469 54.496 54.000 0.045 0.000 0.847 104 D CB 0.223 41.047 40.800 0.040 0.000 0.933 104 D HN 0.391 nan 8.370 nan 0.000 0.513 105 D N 1.398 121.792 120.400 -0.009 0.000 2.443 105 D HA 0.089 4.729 4.640 0.000 0.000 0.221 105 D C -1.307 174.981 176.300 -0.020 0.000 1.097 105 D CA -2.313 51.681 54.000 -0.010 0.000 0.865 105 D CB 1.784 42.577 40.800 -0.012 0.000 1.034 105 D HN -0.142 nan 8.370 nan 0.000 0.511 106 P HA -0.220 nan 4.420 nan 0.000 0.219 106 P C 0.599 177.882 177.300 -0.029 0.000 1.161 106 P CA 1.330 64.421 63.100 -0.016 0.000 0.909 106 P CB 0.465 32.160 31.700 -0.009 0.000 0.793 107 D N -0.741 119.649 120.400 -0.016 0.000 2.149 107 D HA -0.041 4.599 4.640 0.000 0.000 0.201 107 D C 2.254 178.538 176.300 -0.028 0.000 0.972 107 D CA 1.514 55.508 54.000 -0.010 0.000 0.835 107 D CB -0.789 40.019 40.800 0.014 0.000 0.966 107 D HN 0.283 nan 8.370 nan 0.000 0.476 108 G N 1.236 110.015 108.800 -0.035 0.000 2.813 108 G HA2 -0.128 3.832 3.960 0.000 0.000 0.209 108 G HA3 -0.128 3.832 3.960 0.000 0.000 0.209 108 G C 0.787 175.552 174.900 -0.225 0.000 1.150 108 G CA -0.329 44.723 45.100 -0.079 0.000 0.785 108 G HN 0.239 nan 8.290 nan 0.000 0.535 109 R N 0.418 120.811 120.500 -0.178 0.000 2.537 109 R HA 0.448 4.788 4.340 0.000 0.000 0.280 109 R C 0.622 176.752 176.300 -0.283 0.000 1.058 109 R CA 0.049 56.013 56.100 -0.227 0.000 1.057 109 R CB 0.558 30.756 30.300 -0.169 0.000 0.973 109 R HN -0.018 nan 8.270 nan 0.000 0.438 110 G N 1.190 109.796 108.800 -0.322 0.000 2.531 110 G HA2 0.196 4.156 3.960 0.000 0.000 0.253 110 G HA3 0.196 4.156 3.960 0.000 0.000 0.253 110 G C 0.853 175.611 174.900 -0.236 0.000 1.439 110 G CA -0.614 44.308 45.100 -0.296 0.000 1.056 110 G HN 0.384 nan 8.290 nan 0.000 0.555 111 V N 0.233 120.052 119.914 -0.158 0.000 2.231 111 V HA -0.216 3.904 4.120 0.000 0.000 0.248 111 V C 2.896 178.911 176.094 -0.132 0.000 1.054 111 V CA 2.054 64.312 62.300 -0.070 0.000 1.015 111 V CB -0.764 31.066 31.823 0.012 0.000 0.638 111 V HN 0.545 nan 8.190 nan 0.000 0.444 112 I N 0.683 121.136 120.570 -0.194 0.000 2.118 112 I HA -0.182 3.988 4.170 0.000 0.000 0.241 112 I C 0.067 176.001 176.117 -0.303 0.000 1.070 112 I CA 1.898 63.031 61.300 -0.278 0.000 1.327 112 I CB -1.846 35.877 38.000 -0.461 0.000 1.034 112 I HN 0.386 nan 8.210 nan 0.000 0.405 113 P HA -0.148 nan 4.420 nan 0.000 0.218 113 P C 1.449 178.647 177.300 -0.170 0.000 1.149 113 P CA 1.570 64.492 63.100 -0.296 0.000 0.817 113 P CB -0.161 31.273 31.700 -0.445 0.000 0.785 114 R N -0.588 119.711 120.500 -0.336 0.000 2.115 114 R HA 0.044 4.384 4.340 0.000 0.000 0.226 114 R C 2.619 178.616 176.300 -0.505 0.000 1.100 114 R CA 0.850 56.583 56.100 -0.610 0.000 0.980 114 R CB -0.678 28.906 30.300 -1.193 0.000 0.875 114 R HN 0.222 nan 8.270 nan 0.000 0.445 115 I N 0.203 120.648 120.570 -0.208 0.000 2.179 115 I HA -0.266 3.904 4.170 0.000 0.000 0.242 115 I C 2.114 178.264 176.117 0.054 0.000 1.088 115 I CA 1.189 62.540 61.300 0.084 0.000 1.357 115 I CB -0.172 37.891 38.000 0.105 0.000 1.051 115 I HN -0.016 nan 8.210 nan 0.000 0.409 116 V N 0.707 120.643 119.914 0.037 0.000 2.343 116 V HA -0.279 3.841 4.120 0.000 0.000 0.247 116 V C 2.296 178.517 176.094 0.211 0.000 1.051 116 V CA 1.887 64.277 62.300 0.149 0.000 1.036 116 V CB -0.708 31.242 31.823 0.210 0.000 0.654 116 V HN 0.438 nan 8.190 nan 0.000 0.451 117 E N -0.205 120.065 120.200 0.117 0.000 2.058 117 E HA -0.320 4.030 4.350 0.000 0.000 0.194 117 E C 2.276 178.928 176.600 0.086 0.000 0.997 117 E CA 1.604 58.054 56.400 0.085 0.000 0.801 117 E CB -0.194 29.498 29.700 -0.013 0.000 0.746 117 E HN 0.531 nan 8.360 nan 0.000 0.450 118 Q N 0.858 120.698 119.800 0.067 0.000 2.124 118 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 118 Q C 1.910 177.927 176.000 0.029 0.000 0.977 118 Q CA 1.334 57.194 55.803 0.094 0.000 0.850 118 Q CB -0.122 28.752 28.738 0.226 0.000 0.901 118 Q HN 0.319 nan 8.270 nan 0.000 0.429 119 I N -0.668 119.896 120.570 -0.010 0.000 2.179 119 I HA -0.248 3.922 4.170 0.000 0.000 0.242 119 I C 1.510 177.451 176.117 -0.293 0.000 1.088 119 I CA 1.101 62.296 61.300 -0.174 0.000 1.357 119 I CB -0.232 37.619 38.000 -0.247 0.000 1.051 119 I HN 0.197 nan 8.210 nan 0.000 0.409 120 F N 0.577 120.490 119.950 -0.063 0.000 2.325 120 F HA -0.152 4.375 4.527 0.000 0.000 0.299 120 F C 2.646 178.393 175.800 -0.089 0.000 1.090 120 F CA 1.247 59.198 58.000 -0.082 0.000 1.392 120 F CB -0.889 38.077 39.000 -0.058 0.000 1.053 120 F HN -0.023 nan 8.300 nan 0.000 0.521 121 T N -1.129 113.470 114.554 0.076 0.000 2.777 121 T HA -0.144 4.206 4.350 0.000 0.000 0.266 121 T C 2.259 176.943 174.700 -0.025 0.000 1.040 121 T CA 1.707 63.824 62.100 0.029 0.000 1.141 121 T CB -0.299 68.586 68.868 0.029 0.000 0.868 121 T HN 0.163 nan 8.240 nan 0.000 0.444 122 S N 1.090 116.746 115.700 -0.073 0.000 2.355 122 S HA 0.048 4.518 4.470 0.000 0.000 0.222 122 S C 2.044 176.518 174.600 -0.210 0.000 1.031 122 S CA 0.725 58.856 58.200 -0.114 0.000 0.993 122 S CB -0.387 62.738 63.200 -0.126 0.000 0.859 122 S HN 0.383 nan 8.310 nan 0.000 0.453 123 I N 1.800 122.153 120.570 -0.362 0.000 2.091 123 I HA -0.239 3.931 4.170 0.000 0.000 0.239 123 I C 2.078 178.086 176.117 -0.182 0.000 1.061 123 I CA 1.376 62.357 61.300 -0.531 0.000 1.317 123 I CB -0.500 37.173 38.000 -0.546 0.000 1.031 123 I HN 0.242 nan 8.210 nan 0.000 0.401 124 L N 0.415 121.600 121.223 -0.064 0.000 2.187 124 L HA -0.192 4.148 4.340 0.000 0.000 0.213 124 L C 2.265 179.137 176.870 0.003 0.000 1.100 124 L CA 1.563 56.406 54.840 0.004 0.000 0.765 124 L CB -0.644 41.434 42.059 0.032 0.000 0.904 124 L HN 0.412 nan 8.230 nan 0.000 0.437 125 S N -1.865 113.827 115.700 -0.013 0.000 2.572 125 S HA 0.082 4.552 4.470 0.000 0.000 0.228 125 S C 0.795 175.406 174.600 0.018 0.000 0.963 125 S CA -0.305 57.897 58.200 0.004 0.000 0.939 125 S CB -0.151 63.049 63.200 -0.000 0.000 0.804 125 S HN 0.362 nan 8.310 nan 0.000 0.480 126 S N 1.399 117.118 115.700 0.031 0.000 2.617 126 S HA 0.750 5.220 4.470 0.000 0.000 0.269 126 S C 0.404 175.059 174.600 0.092 0.000 1.292 126 S CA -0.382 57.873 58.200 0.092 0.000 1.010 126 S CB 0.833 64.165 63.200 0.219 0.000 0.944 126 S HN 0.702 nan 8.310 nan 0.000 0.536 127 A N 1.227 124.099 122.820 0.087 0.000 2.483 127 A HA 0.575 4.895 4.320 0.000 0.000 0.238 127 A C 1.564 179.186 177.584 0.062 0.000 1.070 127 A CA -0.071 52.000 52.037 0.058 0.000 0.770 127 A CB -0.692 18.332 19.000 0.041 0.000 1.008 127 A HN 1.666 nan 8.150 nan 0.000 0.497 128 A N 1.319 124.164 122.820 0.042 0.000 2.076 128 A HA -0.195 4.125 4.320 0.000 0.000 0.220 128 A C 1.874 179.471 177.584 0.021 0.000 1.160 128 A CA 1.794 53.852 52.037 0.035 0.000 0.653 128 A CB -0.803 18.210 19.000 0.022 0.000 0.801 128 A HN 0.976 nan 8.150 nan 0.000 0.455 129 N N -0.510 118.198 118.700 0.012 0.000 2.289 129 N HA -0.088 4.652 4.740 0.000 0.000 0.184 129 N C -0.278 175.212 175.510 -0.034 0.000 1.016 129 N CA 0.546 53.591 53.050 -0.009 0.000 0.872 129 N CB -0.027 38.455 38.487 -0.008 0.000 0.973 129 N HN 0.287 nan 8.380 nan 0.000 0.433 130 I N 2.372 122.925 120.570 -0.029 0.000 2.328 130 I HA 0.231 4.401 4.170 0.000 0.000 0.287 130 I C -0.498 175.539 176.117 -0.133 0.000 1.012 130 I CA -0.241 60.981 61.300 -0.129 0.000 1.195 130 I CB 1.109 39.035 38.000 -0.124 0.000 1.350 130 I HN 0.010 nan 8.210 nan 0.000 0.464 131 E N 6.208 126.295 120.200 -0.188 0.000 2.174 131 E HA 0.429 4.779 4.350 0.000 0.000 0.282 131 E C -1.316 175.171 176.600 -0.189 0.000 0.992 131 E CA -0.507 55.842 56.400 -0.085 0.000 0.803 131 E CB 1.499 31.168 29.700 -0.051 0.000 1.090 131 E HN 0.324 nan 8.360 nan 0.000 0.396 132 Y N 0.639 120.930 120.300 -0.015 0.000 2.534 132 Y HA 0.442 4.992 4.550 0.000 0.000 0.329 132 Y C 0.541 176.436 175.900 -0.007 0.000 1.154 132 Y CA -0.639 57.448 58.100 -0.022 0.000 1.192 132 Y CB 2.228 40.661 38.460 -0.045 0.000 1.275 132 Y HN 0.305 nan 8.280 nan 0.000 0.491 133 T N 1.568 116.227 114.554 0.175 0.000 2.952 133 T HA 0.645 4.995 4.350 0.000 0.000 0.305 133 T C -1.742 173.046 174.700 0.146 0.000 1.064 133 T CA -0.561 61.628 62.100 0.149 0.000 1.008 133 T CB 0.888 69.836 68.868 0.132 0.000 1.078 133 T HN 0.369 nan 8.240 nan 0.000 0.459 134 V N 5.511 125.526 119.914 0.169 0.000 2.656 134 V HA 0.751 4.871 4.120 0.000 0.000 0.307 134 V C -0.461 175.721 176.094 0.147 0.000 1.051 134 V CA -0.989 61.371 62.300 0.099 0.000 0.893 134 V CB 2.021 33.842 31.823 -0.003 0.000 0.999 134 V HN 0.903 nan 8.190 nan 0.000 0.426 135 R N 3.019 123.534 120.500 0.024 0.000 2.651 135 R HA 0.901 5.241 4.340 0.000 0.000 0.278 135 R C -1.474 174.746 176.300 -0.133 0.000 1.010 135 R CA -0.738 55.319 56.100 -0.072 0.000 0.896 135 R CB 2.190 32.336 30.300 -0.257 0.000 1.211 135 R HN 0.559 nan 8.270 nan 0.000 0.456 136 V N -1.157 118.663 119.914 -0.158 0.000 2.960 136 V HA 0.831 4.951 4.120 0.000 0.000 0.315 136 V C -0.490 175.407 176.094 -0.328 0.000 1.087 136 V CA -0.691 61.428 62.300 -0.302 0.000 0.982 136 V CB 2.056 33.691 31.823 -0.314 0.000 1.039 136 V HN 0.850 nan 8.190 nan 0.000 0.437 137 S N 1.469 116.889 115.700 -0.467 0.000 2.569 137 S HA 0.790 5.260 4.470 0.000 0.000 0.280 137 S C -1.868 172.530 174.600 -0.337 0.000 1.111 137 S CA -0.379 57.648 58.200 -0.288 0.000 0.887 137 S CB 1.761 64.849 63.200 -0.188 0.000 1.095 137 S HN 0.940 nan 8.310 nan 0.000 0.476 138 Y N 3.667 123.820 120.300 -0.246 0.000 2.307 138 Y HA 0.544 5.093 4.550 -0.000 0.000 0.323 138 Y C -0.923 174.965 175.900 -0.019 0.000 1.100 138 Y CA -1.434 56.588 58.100 -0.131 0.000 1.140 138 Y CB 0.942 39.387 38.460 -0.025 0.000 1.159 138 Y HN 0.834 nan 8.280 nan 0.000 0.436 139 M N 2.978 122.705 119.600 0.212 0.000 2.690 139 M HA 0.765 5.245 4.480 0.000 0.000 0.302 139 M C -1.649 174.681 176.300 0.050 0.000 1.234 139 M CA -0.903 54.438 55.300 0.069 0.000 0.853 139 M CB 3.376 36.033 32.600 0.095 0.000 1.748 139 M HN 0.561 nan 8.290 nan 0.000 0.469 140 E N 1.465 121.681 120.200 0.026 0.000 2.292 140 E HA 0.628 4.978 4.350 0.000 0.000 0.272 140 E C -2.058 174.602 176.600 0.101 0.000 0.881 140 E CA -0.714 55.717 56.400 0.051 0.000 0.754 140 E CB 2.382 32.070 29.700 -0.021 0.000 1.201 140 E HN 0.836 nan 8.360 nan 0.000 0.425 141 I N 4.597 125.261 120.570 0.156 0.000 2.382 141 I HA 0.347 4.517 4.170 0.000 0.000 0.286 141 I C -1.326 174.903 176.117 0.185 0.000 1.002 141 I CA -0.949 60.454 61.300 0.172 0.000 1.135 141 I CB 1.182 39.315 38.000 0.222 0.000 1.288 141 I HN 0.528 nan 8.210 nan 0.000 0.448 142 Y N 7.421 127.731 120.300 0.017 0.000 2.396 142 Y HA 0.392 4.943 4.550 0.000 0.000 0.332 142 Y C 0.218 176.115 175.900 -0.005 0.000 1.034 142 Y CA -1.159 56.929 58.100 -0.020 0.000 1.057 142 Y CB 1.376 39.817 38.460 -0.032 0.000 1.220 142 Y HN 0.525 nan 8.280 nan 0.000 0.440 143 M N 5.430 124.598 119.600 -0.719 0.000 2.302 143 M HA -0.265 4.215 4.480 0.000 0.000 0.200 143 M C 0.094 176.279 176.300 -0.191 0.000 0.366 143 M CA 1.327 56.323 55.300 -0.507 0.000 0.440 143 M CB -1.202 31.059 32.600 -0.564 0.000 1.475 143 M HN 0.914 nan 8.290 nan 0.000 0.905 144 E N -1.572 118.566 120.200 -0.103 0.000 2.586 144 E HA -0.211 4.139 4.350 0.000 0.000 0.259 144 E C -0.065 176.535 176.600 -0.000 0.000 1.107 144 E CA 1.053 57.439 56.400 -0.023 0.000 0.754 144 E CB -1.087 28.597 29.700 -0.027 0.000 1.335 144 E HN 0.725 nan 8.360 nan 0.000 0.411 145 R N 0.007 120.516 120.500 0.016 0.000 2.534 145 R HA 0.621 4.961 4.340 0.000 0.000 0.301 145 R C 0.397 176.735 176.300 0.064 0.000 0.961 145 R CA -0.782 55.341 56.100 0.039 0.000 0.871 145 R CB 1.470 31.798 30.300 0.047 0.000 1.170 145 R HN -0.045 nan 8.270 nan 0.000 0.446 146 I N 2.894 123.497 120.570 0.056 0.000 2.315 146 I HA 0.329 4.499 4.170 0.000 0.000 0.291 146 I C 0.342 176.488 176.117 0.048 0.000 1.006 146 I CA -0.458 60.878 61.300 0.061 0.000 1.265 146 I CB 1.094 39.128 38.000 0.057 0.000 1.387 146 I HN 0.342 nan 8.210 nan 0.000 0.475 147 R N 5.061 125.587 120.500 0.043 0.000 2.445 147 R HA 0.220 4.560 4.340 0.000 0.000 0.308 147 R C -0.894 175.407 176.300 0.002 0.000 0.961 147 R CA -0.688 55.423 56.100 0.019 0.000 0.862 147 R CB 1.380 31.685 30.300 0.009 0.000 1.144 147 R HN 0.527 nan 8.270 nan 0.000 0.447 148 D N 5.332 125.732 120.400 0.000 0.000 2.338 148 D HA 0.036 4.676 4.640 0.000 0.000 0.255 148 D C 1.099 177.380 176.300 -0.031 0.000 1.237 148 D CA -0.062 53.935 54.000 -0.004 0.000 0.883 148 D CB 0.935 41.737 40.800 0.004 0.000 1.087 148 D HN 0.612 nan 8.370 nan 0.000 0.485 149 L N 3.541 124.720 121.223 -0.073 0.000 2.549 149 L HA -0.061 4.279 4.340 0.000 0.000 0.229 149 L C 1.787 178.633 176.870 -0.040 0.000 1.158 149 L CA 0.459 55.220 54.840 -0.133 0.000 0.842 149 L CB -0.008 41.806 42.059 -0.408 0.000 0.952 149 L HN 0.461 nan 8.230 nan 0.000 0.452 150 L N -0.866 120.363 121.223 0.010 0.000 2.590 150 L HA 0.266 4.606 4.340 0.000 0.000 0.227 150 L C 0.943 177.822 176.870 0.015 0.000 1.099 150 L CA 0.026 54.887 54.840 0.034 0.000 0.872 150 L CB 0.161 42.249 42.059 0.049 0.000 1.088 150 L HN 0.120 nan 8.230 nan 0.000 0.479 151 A N -0.479 122.344 122.820 0.004 0.000 3.453 151 A HA 0.455 4.775 4.320 0.000 0.000 0.262 151 A C -2.001 175.581 177.584 -0.003 0.000 1.026 151 A CA -0.712 51.326 52.037 0.002 0.000 0.938 151 A CB 0.085 19.087 19.000 0.003 0.000 1.246 151 A HN -0.072 nan 8.150 nan 0.000 0.546 152 P HA -0.320 nan 4.420 nan 0.000 0.218 152 P C 1.843 179.139 177.300 -0.007 0.000 1.150 152 P CA 1.892 64.983 63.100 -0.015 0.000 0.841 152 P CB 0.173 31.862 31.700 -0.019 0.000 0.784 153 Q N -0.898 118.901 119.800 -0.002 0.000 2.181 153 Q HA -0.137 4.203 4.340 0.000 0.000 0.205 153 Q C 0.121 176.124 176.000 0.004 0.000 0.980 153 Q CA 1.355 57.159 55.803 0.001 0.000 0.862 153 Q CB -1.206 27.533 28.738 0.003 0.000 0.905 153 Q HN 0.294 nan 8.270 nan 0.000 0.429 154 N N 3.317 122.020 118.700 0.005 0.000 2.555 154 N HA 0.046 4.786 4.740 0.000 0.000 0.244 154 N C -0.777 174.740 175.510 0.012 0.000 1.114 154 N CA 0.323 53.379 53.050 0.010 0.000 0.963 154 N CB 0.811 39.303 38.487 0.010 0.000 1.276 154 N HN 0.385 nan 8.380 nan 0.000 0.510 155 D N -0.446 119.963 120.400 0.016 0.000 2.424 155 D HA 0.076 4.716 4.640 0.000 0.000 0.220 155 D C -0.370 175.949 176.300 0.032 0.000 1.150 155 D CA -0.203 53.810 54.000 0.023 0.000 0.831 155 D CB 0.055 40.868 40.800 0.022 0.000 0.981 155 D HN 0.035 nan 8.370 nan 0.000 0.500 156 N N 0.845 119.562 118.700 0.028 0.000 2.636 156 N HA 0.146 4.886 4.740 0.000 0.000 0.287 156 N C -0.743 174.785 175.510 0.030 0.000 1.817 156 N CA -0.295 52.773 53.050 0.030 0.000 0.842 156 N CB 0.883 39.386 38.487 0.026 0.000 1.353 156 N HN 0.177 nan 8.380 nan 0.000 0.500 157 L N 2.015 123.257 121.223 0.031 0.000 2.453 157 L HA 0.291 4.631 4.340 0.000 0.000 0.272 157 L C -1.595 175.299 176.870 0.039 0.000 1.182 157 L CA -1.014 53.845 54.840 0.032 0.000 0.858 157 L CB 0.266 42.342 42.059 0.028 0.000 1.120 157 L HN -0.006 nan 8.230 nan 0.000 0.474 158 P HA 0.199 nan 4.420 nan 0.000 0.279 158 P C -0.988 176.370 177.300 0.097 0.000 1.252 158 P CA -0.404 62.749 63.100 0.088 0.000 0.811 158 P CB 1.734 33.541 31.700 0.177 0.000 1.035 159 V N 2.912 122.859 119.914 0.055 0.000 2.427 159 V HA 0.302 4.422 4.120 0.000 0.000 0.286 159 V C 0.050 176.117 176.094 -0.045 0.000 1.034 159 V CA -0.210 62.083 62.300 -0.011 0.000 0.893 159 V CB 0.544 32.345 31.823 -0.036 0.000 0.982 159 V HN 0.623 nan 8.190 nan 0.000 0.452 160 H N 2.203 120.992 119.070 -0.468 0.000 2.797 160 H HA 0.807 5.363 4.556 0.000 0.000 0.362 160 H C -0.518 174.588 175.328 -0.371 0.000 1.183 160 H CA -0.922 54.840 56.048 -0.476 0.000 1.197 160 H CB 1.726 31.057 29.762 -0.718 0.000 1.835 160 H HN 0.725 nan 8.280 nan 0.000 0.567 161 E N 0.538 120.730 120.200 -0.013 0.000 2.388 161 E HA 0.318 4.668 4.350 0.000 0.000 0.289 161 E C -1.565 175.120 176.600 0.142 0.000 0.944 161 E CA -0.564 55.890 56.400 0.090 0.000 0.792 161 E CB 1.611 31.325 29.700 0.022 0.000 1.239 161 E HN 0.657 nan 8.360 nan 0.000 0.412 162 E N 2.673 122.981 120.200 0.180 0.000 2.367 162 E HA 0.215 4.565 4.350 0.000 0.000 0.273 162 E C -0.074 176.579 176.600 0.088 0.000 0.903 162 E CA -0.764 55.715 56.400 0.131 0.000 0.764 162 E CB 2.097 31.889 29.700 0.155 0.000 1.252 162 E HN 0.436 nan 8.360 nan 0.000 0.446 163 K N 1.630 122.066 120.400 0.060 0.000 2.057 163 K HA -0.141 4.179 4.320 0.000 0.000 0.207 163 K C 1.190 177.812 176.600 0.037 0.000 1.049 163 K CA 1.696 58.009 56.287 0.043 0.000 0.931 163 K CB 0.043 32.564 32.500 0.034 0.000 0.714 163 K HN 0.478 nan 8.250 nan 0.000 0.440 164 N N 0.151 118.872 118.700 0.035 0.000 2.362 164 N HA -0.089 4.651 4.740 0.000 0.000 0.211 164 N C 0.771 176.290 175.510 0.015 0.000 1.170 164 N CA 0.352 53.415 53.050 0.020 0.000 0.828 164 N CB 0.581 39.075 38.487 0.013 0.000 1.034 164 N HN 0.295 nan 8.380 nan 0.000 0.475 165 R N -1.520 119.001 120.500 0.035 0.000 2.570 165 R HA 0.172 4.512 4.340 0.000 0.000 0.203 165 R C 0.526 176.870 176.300 0.075 0.000 0.968 165 R CA 0.646 56.764 56.100 0.030 0.000 1.514 165 R CB -0.070 30.224 30.300 -0.010 0.000 1.719 165 R HN 0.177 nan 8.270 nan 0.000 0.503 166 G N 0.947 109.805 108.800 0.096 0.000 2.615 166 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 166 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 166 G C -0.888 174.113 174.900 0.167 0.000 1.339 166 G CA -0.296 44.860 45.100 0.094 0.000 0.884 166 G HN 0.151 nan 8.290 nan 0.000 0.559 167 V N 1.389 121.374 119.914 0.118 0.000 2.509 167 V HA 0.710 4.830 4.120 0.000 0.000 0.284 167 V C 0.092 176.319 176.094 0.222 0.000 1.047 167 V CA 0.606 62.973 62.300 0.112 0.000 0.952 167 V CB 0.564 32.386 31.823 -0.002 0.000 0.988 167 V HN 1.447 nan 8.190 nan 0.000 0.469 168 Y N 1.905 122.244 120.300 0.065 0.000 2.609 168 Y HA 0.779 5.329 4.550 -0.000 0.000 0.336 168 Y C -1.034 174.909 175.900 0.072 0.000 1.129 168 Y CA -1.654 56.489 58.100 0.071 0.000 1.040 168 Y CB 1.413 39.901 38.460 0.047 0.000 1.310 168 Y HN 0.206 nan 8.280 nan 0.000 0.460 169 V N 3.320 123.294 119.914 0.100 0.000 2.368 169 V HA 0.247 4.367 4.120 0.000 0.000 0.266 169 V C 0.143 176.267 176.094 0.051 0.000 1.045 169 V CA -0.814 61.492 62.300 0.011 0.000 0.899 169 V CB 0.714 32.575 31.823 0.064 0.000 1.006 169 V HN 0.750 nan 8.190 nan 0.000 0.470 170 K N 3.768 124.094 120.400 -0.123 0.000 2.379 170 K HA 0.427 4.747 4.320 0.000 0.000 0.284 170 K C 1.148 177.727 176.600 -0.035 0.000 1.044 170 K CA 0.921 57.155 56.287 -0.088 0.000 0.974 170 K CB 0.312 32.481 32.500 -0.552 0.000 0.962 170 K HN 1.005 nan 8.250 nan 0.000 0.474 171 G N 3.134 111.939 108.800 0.008 0.000 2.176 171 G HA2 -0.241 3.719 3.960 0.000 0.000 0.232 171 G HA3 -0.241 3.719 3.960 0.000 0.000 0.232 171 G C -0.279 174.625 174.900 0.008 0.000 0.986 171 G CA -0.020 45.081 45.100 0.001 0.000 0.643 171 G HN 0.567 nan 8.290 nan 0.000 0.522 172 L N 1.525 122.761 121.223 0.022 0.000 2.462 172 L HA 0.664 5.004 4.340 0.000 0.000 0.272 172 L C 0.666 177.530 176.870 -0.010 0.000 1.166 172 L CA -0.652 54.197 54.840 0.015 0.000 0.880 172 L CB 0.715 42.794 42.059 0.034 0.000 1.142 172 L HN 0.286 nan 8.230 nan 0.000 0.473 173 L N 5.698 126.911 121.223 -0.017 0.000 2.410 173 L HA 0.260 4.600 4.340 0.000 0.000 0.273 173 L C -0.251 176.577 176.870 -0.070 0.000 1.152 173 L CA 0.659 55.477 54.840 -0.036 0.000 0.855 173 L CB 0.208 42.255 42.059 -0.021 0.000 1.129 173 L HN 0.673 nan 8.230 nan 0.000 0.463 174 E N 6.431 126.565 120.200 -0.109 0.000 2.191 174 E HA 0.417 4.767 4.350 0.000 0.000 0.263 174 E C -1.048 175.429 176.600 -0.205 0.000 0.881 174 E CA -0.423 55.873 56.400 -0.173 0.000 0.757 174 E CB 1.922 31.490 29.700 -0.220 0.000 1.147 174 E HN 0.518 nan 8.360 nan 0.000 0.414 175 I N 3.357 123.827 120.570 -0.166 0.000 2.362 175 I HA 0.247 4.417 4.170 0.000 0.000 0.289 175 I C -0.463 175.611 176.117 -0.073 0.000 0.994 175 I CA -0.865 60.374 61.300 -0.101 0.000 1.158 175 I CB 0.715 38.708 38.000 -0.012 0.000 1.315 175 I HN 0.445 nan 8.210 nan 0.000 0.451 176 Y N 5.432 125.744 120.300 0.021 0.000 2.497 176 Y HA 0.315 4.865 4.550 -0.000 0.000 0.334 176 Y C 0.472 176.412 175.900 0.067 0.000 1.199 176 Y CA -0.346 57.779 58.100 0.041 0.000 1.425 176 Y CB 0.894 39.376 38.460 0.037 0.000 1.291 176 Y HN 0.317 nan 8.280 nan 0.000 0.562 177 V N -0.638 119.449 119.914 0.287 0.000 2.709 177 V HA 0.479 4.599 4.120 0.000 0.000 0.308 177 V C -0.037 176.242 176.094 0.308 0.000 1.062 177 V CA -0.575 61.869 62.300 0.241 0.000 0.901 177 V CB 1.646 33.616 31.823 0.246 0.000 1.003 177 V HN 0.778 nan 8.190 nan 0.000 0.425 178 S N 1.093 116.886 115.700 0.155 0.000 2.578 178 S HA 0.469 4.939 4.470 0.000 0.000 0.231 178 S C 0.520 175.044 174.600 -0.127 0.000 0.994 178 S CA 0.301 58.594 58.200 0.155 0.000 0.956 178 S CB -0.274 62.971 63.200 0.076 0.000 0.870 178 S HN 1.813 nan 8.310 nan 0.000 0.494 179 S N -0.810 114.551 115.700 -0.564 0.000 2.588 179 S HA 0.541 5.011 4.470 0.000 0.000 0.269 179 S C 0.531 174.424 174.600 -1.179 0.000 1.157 179 S CA -0.416 57.188 58.200 -0.993 0.000 0.824 179 S CB 0.963 63.903 63.200 -0.433 0.000 1.126 179 S HN -0.032 nan 8.310 nan 0.000 0.464 180 V N 1.737 121.038 119.914 -1.021 0.000 2.407 180 V HA -0.171 3.949 4.120 0.000 0.000 0.248 180 V C 2.612 178.495 176.094 -0.351 0.000 1.055 180 V CA 1.995 63.975 62.300 -0.533 0.000 1.049 180 V CB -0.922 30.670 31.823 -0.386 0.000 0.662 180 V HN 0.819 nan 8.190 nan 0.000 0.455 181 Q N -0.037 119.549 119.800 -0.356 0.000 2.079 181 Q HA -0.192 4.148 4.340 0.000 0.000 0.200 181 Q C 2.180 178.136 176.000 -0.073 0.000 0.974 181 Q CA 1.515 57.182 55.803 -0.227 0.000 0.840 181 Q CB -0.349 28.271 28.738 -0.197 0.000 0.898 181 Q HN 0.724 nan 8.270 nan 0.000 0.430 182 E N 0.233 120.377 120.200 -0.093 0.000 2.077 182 E HA -0.112 4.238 4.350 0.000 0.000 0.193 182 E C 2.174 178.817 176.600 0.072 0.000 0.989 182 E CA 1.301 57.696 56.400 -0.008 0.000 0.800 182 E CB 0.019 29.709 29.700 -0.016 0.000 0.746 182 E HN 0.114 nan 8.360 nan 0.000 0.452 183 V N 0.714 120.687 119.914 0.098 0.000 2.358 183 V HA -0.259 3.861 4.120 0.000 0.000 0.246 183 V C 2.004 178.229 176.094 0.218 0.000 1.047 183 V CA 1.599 64.022 62.300 0.205 0.000 1.035 183 V CB -0.745 31.250 31.823 0.286 0.000 0.658 183 V HN 0.196 nan 8.190 nan 0.000 0.452 184 Y N 1.008 121.297 120.300 -0.018 0.000 2.114 184 Y HA -0.264 4.286 4.550 -0.000 0.000 0.282 184 Y C 2.685 178.581 175.900 -0.006 0.000 1.165 184 Y CA 2.054 60.130 58.100 -0.040 0.000 1.148 184 Y CB -0.548 37.875 38.460 -0.062 0.000 0.972 184 Y HN 0.312 nan 8.280 nan 0.000 0.504 185 E N -0.161 120.139 120.200 0.167 0.000 2.153 185 E HA -0.135 4.215 4.350 0.000 0.000 0.194 185 E C 2.210 178.876 176.600 0.109 0.000 0.988 185 E CA 1.171 57.634 56.400 0.106 0.000 0.811 185 E CB -0.475 29.271 29.700 0.077 0.000 0.746 185 E HN 0.224 nan 8.360 nan 0.000 0.466 186 V N 0.458 120.454 119.914 0.136 0.000 2.343 186 V HA -0.296 3.824 4.120 0.000 0.000 0.247 186 V C 2.354 178.589 176.094 0.235 0.000 1.051 186 V CA 2.136 64.543 62.300 0.180 0.000 1.036 186 V CB -0.453 31.494 31.823 0.207 0.000 0.654 186 V HN 0.379 nan 8.190 nan 0.000 0.451 187 M N -1.049 118.637 119.600 0.144 0.000 2.175 187 M HA -0.138 4.342 4.480 0.000 0.000 0.264 187 M C 2.390 178.758 176.300 0.113 0.000 1.063 187 M CA 1.711 57.050 55.300 0.064 0.000 1.119 187 M CB -0.436 32.018 32.600 -0.242 0.000 1.377 187 M HN 0.218 nan 8.290 nan 0.000 0.415 188 R N -0.037 120.501 120.500 0.062 0.000 2.066 188 R HA -0.061 4.279 4.340 0.000 0.000 0.232 188 R C 2.288 178.636 176.300 0.080 0.000 1.131 188 R CA 1.212 57.343 56.100 0.051 0.000 0.955 188 R CB -0.376 29.947 30.300 0.038 0.000 0.851 188 R HN 0.402 nan 8.270 nan 0.000 0.432 189 R N 0.027 120.587 120.500 0.101 0.000 2.083 189 R HA -0.103 4.237 4.340 0.000 0.000 0.237 189 R C 2.455 178.810 176.300 0.091 0.000 1.137 189 R CA 1.497 57.650 56.100 0.088 0.000 0.951 189 R CB -0.605 29.752 30.300 0.095 0.000 0.851 189 R HN 0.340 nan 8.270 nan 0.000 0.434 190 G N -0.059 108.857 108.800 0.192 0.000 2.422 190 G HA2 -0.211 3.749 3.960 0.000 0.000 0.218 190 G HA3 -0.211 3.749 3.960 0.000 0.000 0.218 190 G C 1.489 176.372 174.900 -0.028 0.000 1.146 190 G CA 0.807 45.952 45.100 0.074 0.000 0.769 190 G HN 0.465 nan 8.290 nan 0.000 0.547 191 G N 0.893 109.758 108.800 0.110 0.000 2.418 191 G HA2 -0.289 3.671 3.960 0.000 0.000 0.217 191 G HA3 -0.289 3.671 3.960 0.000 0.000 0.217 191 G C 1.632 176.531 174.900 -0.003 0.000 1.158 191 G CA 1.219 46.347 45.100 0.047 0.000 0.771 191 G HN 0.556 nan 8.290 nan 0.000 0.545 192 N N 1.008 119.712 118.700 0.007 0.000 2.069 192 N HA -0.042 4.698 4.740 0.000 0.000 0.191 192 N C 2.391 177.884 175.510 -0.028 0.000 1.031 192 N CA 1.923 54.969 53.050 -0.007 0.000 0.852 192 N CB -0.379 38.110 38.487 0.005 0.000 1.018 192 N HN 0.234 nan 8.380 nan 0.000 0.423 193 A N 0.710 123.505 122.820 -0.041 0.000 1.940 193 A HA -0.131 4.189 4.320 0.000 0.000 0.219 193 A C 2.208 179.742 177.584 -0.084 0.000 1.176 193 A CA 1.172 53.172 52.037 -0.062 0.000 0.631 193 A CB -0.517 18.436 19.000 -0.078 0.000 0.814 193 A HN 0.340 nan 8.150 nan 0.000 0.446 194 R N -0.670 119.767 120.500 -0.104 0.000 2.092 194 R HA -0.070 4.270 4.340 0.000 0.000 0.231 194 R C 2.432 178.684 176.300 -0.080 0.000 1.119 194 R CA 1.217 57.254 56.100 -0.104 0.000 0.970 194 R CB -0.512 29.725 30.300 -0.104 0.000 0.864 194 R HN 0.531 nan 8.270 nan 0.000 0.440 195 A N 0.755 123.540 122.820 -0.059 0.000 1.930 195 A HA -0.069 4.251 4.320 0.000 0.000 0.217 195 A C 2.393 179.945 177.584 -0.054 0.000 1.175 195 A CA 1.010 53.017 52.037 -0.050 0.000 0.627 195 A CB -0.392 18.588 19.000 -0.033 0.000 0.815 195 A HN 0.079 nan 8.150 nan 0.000 0.443 196 V N -0.044 119.839 119.914 -0.050 0.000 2.295 196 V HA -0.274 3.846 4.120 0.000 0.000 0.246 196 V C 3.077 179.135 176.094 -0.060 0.000 1.049 196 V CA 2.053 64.325 62.300 -0.047 0.000 1.024 196 V CB -1.224 30.576 31.823 -0.039 0.000 0.648 196 V HN 0.611 nan 8.190 nan 0.000 0.447 197 A N -0.074 122.701 122.820 -0.076 0.000 1.877 197 A HA -0.127 4.193 4.320 0.000 0.000 0.216 197 A C 2.422 179.928 177.584 -0.130 0.000 1.186 197 A CA 2.159 54.137 52.037 -0.098 0.000 0.620 197 A CB -0.888 18.047 19.000 -0.109 0.000 0.822 197 A HN 0.589 nan 8.150 nan 0.000 0.443 198 A N -1.174 121.567 122.820 -0.131 0.000 1.933 198 A HA -0.075 4.245 4.320 0.000 0.000 0.218 198 A C 2.265 179.786 177.584 -0.105 0.000 1.175 198 A CA 2.328 54.280 52.037 -0.141 0.000 0.628 198 A CB -1.006 17.926 19.000 -0.112 0.000 0.814 198 A HN 0.454 nan 8.150 nan 0.000 0.444 199 T N -0.006 114.501 114.554 -0.077 0.000 2.937 199 T HA -0.011 4.339 4.350 0.000 0.000 0.260 199 T C 1.462 176.131 174.700 -0.051 0.000 1.051 199 T CA 1.167 63.233 62.100 -0.057 0.000 1.141 199 T CB -0.169 68.673 68.868 -0.043 0.000 0.879 199 T HN 0.578 nan 8.240 nan 0.000 0.459 200 N N 0.015 118.684 118.700 -0.053 0.000 2.220 200 N HA 0.181 4.921 4.740 0.000 0.000 0.195 200 N C 0.416 175.901 175.510 -0.043 0.000 1.123 200 N CA 0.151 53.177 53.050 -0.041 0.000 0.874 200 N CB 0.360 38.828 38.487 -0.032 0.000 0.995 200 N HN 0.227 nan 8.380 nan 0.000 0.498 201 M N 0.952 120.514 119.600 -0.063 0.000 2.475 201 M HA 0.151 4.631 4.480 0.000 0.000 0.283 201 M C -0.218 176.046 176.300 -0.060 0.000 1.165 201 M CA -0.338 54.928 55.300 -0.057 0.000 0.976 201 M CB -0.972 31.587 32.600 -0.068 0.000 1.428 201 M HN -0.025 nan 8.290 nan 0.000 0.495 202 N N 1.976 120.640 118.700 -0.060 0.000 2.688 202 N HA -0.236 4.504 4.740 0.000 0.000 0.258 202 N C -0.625 174.836 175.510 -0.081 0.000 1.016 202 N CA 0.635 53.658 53.050 -0.045 0.000 0.747 202 N CB -0.407 38.078 38.487 -0.003 0.000 0.895 202 N HN 0.666 nan 8.380 nan 0.000 0.543 203 Q N 0.537 120.212 119.800 -0.208 0.000 2.323 203 Q HA 0.279 4.619 4.340 0.000 0.000 0.271 203 Q C -1.168 174.588 176.000 -0.406 0.000 1.048 203 Q CA -0.756 54.733 55.803 -0.522 0.000 0.792 203 Q CB 0.985 29.252 28.738 -0.786 0.000 1.280 203 Q HN 0.421 nan 8.270 nan 0.000 0.441 204 E N 2.187 122.191 120.200 -0.327 0.000 2.180 204 E HA 0.044 4.394 4.350 0.000 0.000 0.283 204 E C 0.238 176.738 176.600 -0.167 0.000 1.061 204 E CA -0.130 56.192 56.400 -0.129 0.000 0.861 204 E CB 1.391 31.107 29.700 0.027 0.000 1.056 204 E HN 0.635 nan 8.360 nan 0.000 0.407 205 S N 2.673 118.292 115.700 -0.135 0.000 2.419 205 S HA -0.146 4.324 4.470 0.000 0.000 0.233 205 S C 1.858 176.423 174.600 -0.058 0.000 1.016 205 S CA 1.644 59.780 58.200 -0.108 0.000 0.974 205 S CB -0.007 63.145 63.200 -0.080 0.000 0.786 205 S HN 0.580 nan 8.310 nan 0.000 0.492 206 S N 0.436 116.111 115.700 -0.042 0.000 2.522 206 S HA 0.179 4.649 4.470 0.000 0.000 0.227 206 S C 1.370 175.947 174.600 -0.039 0.000 0.986 206 S CA -0.104 58.076 58.200 -0.034 0.000 0.929 206 S CB -0.149 63.033 63.200 -0.030 0.000 0.769 206 S HN 0.424 nan 8.310 nan 0.000 0.529 207 R N 1.893 122.391 120.500 -0.002 0.000 2.468 207 R HA 0.286 4.626 4.340 0.000 0.000 0.280 207 R C 0.065 176.364 176.300 -0.003 0.000 0.963 207 R CA 0.203 56.306 56.100 0.005 0.000 1.083 207 R CB 0.268 30.633 30.300 0.109 0.000 1.200 207 R HN 0.588 nan 8.270 nan 0.000 0.541 208 S N 0.117 115.808 115.700 -0.016 0.000 2.532 208 S HA 0.480 4.950 4.470 0.000 0.000 0.301 208 S C -0.351 174.173 174.600 -0.127 0.000 1.083 208 S CA -0.823 57.367 58.200 -0.017 0.000 1.025 208 S CB 1.936 65.194 63.200 0.096 0.000 1.056 208 S HN 0.133 nan 8.310 nan 0.000 0.494 209 H N 1.361 120.500 119.070 0.116 0.000 2.479 209 H HA 0.644 5.200 4.556 0.000 0.000 0.335 209 H C 0.028 175.425 175.328 0.116 0.000 1.142 209 H CA -0.434 55.681 56.048 0.113 0.000 1.234 209 H CB 1.702 31.539 29.762 0.124 0.000 1.503 209 H HN 0.844 nan 8.280 nan 0.000 0.510 210 S N 2.720 118.580 115.700 0.267 0.000 2.500 210 S HA 0.665 5.135 4.470 0.000 0.000 0.301 210 S C -0.466 174.316 174.600 0.303 0.000 1.092 210 S CA -0.864 57.482 58.200 0.243 0.000 1.030 210 S CB 0.953 64.292 63.200 0.231 0.000 1.031 210 S HN 0.495 nan 8.310 nan 0.000 0.483 211 I N 3.149 123.923 120.570 0.339 0.000 2.468 211 I HA 0.409 4.579 4.170 0.000 0.000 0.285 211 I C -1.379 174.962 176.117 0.375 0.000 1.039 211 I CA -0.572 60.921 61.300 0.321 0.000 1.074 211 I CB 1.682 39.840 38.000 0.263 0.000 1.228 211 I HN 0.696 nan 8.210 nan 0.000 0.436 212 F N 7.511 127.521 119.950 0.101 0.000 2.415 212 F HA 0.609 5.136 4.527 0.000 0.000 0.348 212 F C -0.497 175.225 175.800 -0.130 0.000 1.119 212 F CA -0.483 57.446 58.000 -0.118 0.000 1.069 212 F CB 1.186 39.968 39.000 -0.363 0.000 1.124 212 F HN 0.046 nan 8.300 nan 0.000 0.472 213 V N 7.543 127.131 119.914 -0.543 0.000 2.448 213 V HA 0.456 4.576 4.120 0.000 0.000 0.295 213 V C -0.115 175.674 176.094 -0.509 0.000 1.025 213 V CA -0.803 61.177 62.300 -0.534 0.000 0.859 213 V CB 1.570 33.057 31.823 -0.560 0.000 0.988 213 V HN 0.567 nan 8.190 nan 0.000 0.431 214 I N 3.403 123.776 120.570 -0.327 0.000 2.406 214 I HA 0.518 4.688 4.170 0.000 0.000 0.290 214 I C -0.218 175.783 176.117 -0.193 0.000 0.999 214 I CA -0.163 61.030 61.300 -0.179 0.000 1.124 214 I CB 2.259 40.251 38.000 -0.013 0.000 1.289 214 I HN 0.541 nan 8.210 nan 0.000 0.441 215 T N 7.020 121.482 114.554 -0.154 0.000 2.809 215 T HA 0.597 4.947 4.350 0.000 0.000 0.284 215 T C -0.291 174.377 174.700 -0.054 0.000 0.992 215 T CA -0.320 61.709 62.100 -0.118 0.000 0.957 215 T CB 1.166 69.954 68.868 -0.133 0.000 0.942 215 T HN 0.265 nan 8.240 nan 0.000 0.439 216 I N 2.923 123.476 120.570 -0.027 0.000 2.389 216 I HA 0.354 4.524 4.170 0.000 0.000 0.288 216 I C 0.251 176.388 176.117 0.033 0.000 0.999 216 I CA -0.585 60.725 61.300 0.017 0.000 1.129 216 I CB 1.764 39.780 38.000 0.026 0.000 1.288 216 I HN 0.465 nan 8.210 nan 0.000 0.444 217 T N 6.056 120.637 114.554 0.046 0.000 2.859 217 T HA 0.465 4.815 4.350 0.000 0.000 0.281 217 T C -0.609 174.070 174.700 -0.036 0.000 1.005 217 T CA -0.652 61.451 62.100 0.006 0.000 1.025 217 T CB 1.419 70.295 68.868 0.014 0.000 0.977 217 T HN 0.660 nan 8.240 nan 0.000 0.458 218 Q N 1.510 121.229 119.800 -0.136 0.000 2.331 218 Q HA 0.636 4.976 4.340 0.000 0.000 0.272 218 Q C -1.493 174.355 176.000 -0.253 0.000 1.062 218 Q CA -1.145 54.451 55.803 -0.346 0.000 0.806 218 Q CB 2.247 30.663 28.738 -0.536 0.000 1.312 218 Q HN 0.465 nan 8.270 nan 0.000 0.431 219 K N 2.279 122.523 120.400 -0.260 0.000 2.397 219 K HA 0.305 4.625 4.320 0.000 0.000 0.253 219 K C -1.228 175.274 176.600 -0.163 0.000 0.932 219 K CA -0.716 55.471 56.287 -0.166 0.000 0.795 219 K CB 1.537 33.970 32.500 -0.112 0.000 1.159 219 K HN 0.717 nan 8.250 nan 0.000 0.424 220 N N 4.318 122.945 118.700 -0.122 0.000 2.469 220 N HA 0.025 4.766 4.740 0.000 0.000 0.239 220 N C 0.851 176.321 175.510 -0.068 0.000 1.053 220 N CA -0.256 52.738 53.050 -0.094 0.000 0.937 220 N CB 1.342 39.783 38.487 -0.075 0.000 1.163 220 N HN 0.531 nan 8.380 nan 0.000 0.509 221 V N 1.221 121.098 119.914 -0.060 0.000 3.026 221 V HA -0.050 4.070 4.120 0.000 0.000 0.265 221 V C 1.371 177.445 176.094 -0.033 0.000 1.121 221 V CA 1.339 63.612 62.300 -0.044 0.000 1.142 221 V CB -0.512 31.289 31.823 -0.037 0.000 0.730 221 V HN 0.518 nan 8.190 nan 0.000 0.503 222 E N 1.163 121.343 120.200 -0.032 0.000 2.276 222 E HA -0.028 4.322 4.350 0.000 0.000 0.193 222 E C 2.206 178.792 176.600 -0.025 0.000 0.983 222 E CA 1.225 57.611 56.400 -0.024 0.000 0.861 222 E CB 0.136 29.823 29.700 -0.020 0.000 0.817 222 E HN 0.881 nan 8.360 nan 0.000 0.485 223 T N -3.848 110.688 114.554 -0.030 0.000 3.022 223 T HA 0.253 4.603 4.350 0.000 0.000 0.250 223 T C 1.609 176.290 174.700 -0.031 0.000 1.060 223 T CA 0.384 62.467 62.100 -0.029 0.000 1.013 223 T CB 0.790 69.639 68.868 -0.031 0.000 0.982 223 T HN 0.202 nan 8.240 nan 0.000 0.508 224 G N 1.197 109.976 108.800 -0.036 0.000 2.189 224 G HA2 -0.282 3.678 3.960 0.000 0.000 0.267 224 G HA3 -0.282 3.678 3.960 0.000 0.000 0.267 224 G C 0.205 175.081 174.900 -0.041 0.000 0.975 224 G CA 0.411 45.489 45.100 -0.036 0.000 0.644 224 G HN 0.931 nan 8.290 nan 0.000 0.537 225 S N 0.143 115.815 115.700 -0.046 0.000 2.537 225 S HA 0.782 5.253 4.470 0.000 0.000 0.275 225 S C 0.288 174.848 174.600 -0.067 0.000 1.272 225 S CA 0.756 58.925 58.200 -0.051 0.000 1.050 225 S CB 1.098 64.268 63.200 -0.049 0.000 0.961 225 S HN 1.802 nan 8.310 nan 0.000 0.496 226 A N 4.510 127.291 122.820 -0.066 0.000 2.449 226 A HA 0.800 5.120 4.320 0.000 0.000 0.302 226 A C -0.691 176.847 177.584 -0.076 0.000 1.048 226 A CA -0.929 51.060 52.037 -0.079 0.000 0.708 226 A CB 1.307 20.265 19.000 -0.069 0.000 1.274 226 A HN 0.898 nan 8.150 nan 0.000 0.410 227 K N -0.332 120.015 120.400 -0.089 0.000 2.430 227 K HA 0.883 5.203 4.320 0.000 0.000 0.268 227 K C -0.672 175.883 176.600 -0.074 0.000 1.043 227 K CA -0.298 55.939 56.287 -0.083 0.000 0.899 227 K CB 1.935 34.373 32.500 -0.103 0.000 1.472 227 K HN 1.132 nan 8.250 nan 0.000 0.451 228 S N -1.108 114.553 115.700 -0.065 0.000 2.607 228 S HA 0.816 5.286 4.470 0.000 0.000 0.273 228 S C -0.751 173.826 174.600 -0.039 0.000 1.148 228 S CA -0.496 57.678 58.200 -0.043 0.000 0.833 228 S CB 1.689 64.870 63.200 -0.032 0.000 1.130 228 S HN 1.044 nan 8.310 nan 0.000 0.470 229 G N 0.490 109.281 108.800 -0.015 0.000 2.706 229 G HA2 0.652 4.612 3.960 0.000 0.000 0.297 229 G HA3 0.652 4.612 3.960 0.000 0.000 0.297 229 G C -1.705 173.196 174.900 0.002 0.000 1.403 229 G CA -0.852 44.252 45.100 0.007 0.000 0.954 229 G HN 0.997 nan 8.290 nan 0.000 0.500 230 Q N 0.142 119.953 119.800 0.018 0.000 2.372 230 Q HA 0.755 5.095 4.340 0.000 0.000 0.273 230 Q C -1.964 174.019 176.000 -0.028 0.000 1.078 230 Q CA -1.091 54.678 55.803 -0.057 0.000 0.806 230 Q CB 2.863 31.531 28.738 -0.117 0.000 1.332 230 Q HN 0.481 nan 8.270 nan 0.000 0.435 231 L N 2.606 123.753 121.223 -0.127 0.000 2.333 231 L HA 0.608 4.948 4.340 0.000 0.000 0.280 231 L C -1.908 174.854 176.870 -0.180 0.000 1.004 231 L CA -0.440 54.374 54.840 -0.042 0.000 0.820 231 L CB 1.368 43.431 42.059 0.006 0.000 1.247 231 L HN 0.691 nan 8.230 nan 0.000 0.416 232 F N 5.693 125.627 119.950 -0.027 0.000 2.411 232 F HA 0.529 5.056 4.527 0.000 0.000 0.352 232 F C -0.361 175.394 175.800 -0.075 0.000 1.123 232 F CA -0.433 57.536 58.000 -0.052 0.000 1.044 232 F CB 1.284 40.222 39.000 -0.103 0.000 1.135 232 F HN 0.209 nan 8.300 nan 0.000 0.461 233 L N 5.231 126.529 121.223 0.126 0.000 2.295 233 L HA 0.573 4.913 4.340 0.000 0.000 0.281 233 L C -0.901 176.027 176.870 0.097 0.000 1.018 233 L CA -0.784 54.104 54.840 0.080 0.000 0.841 233 L CB 1.150 43.260 42.059 0.085 0.000 1.218 233 L HN 0.270 nan 8.230 nan 0.000 0.424 234 V N 1.381 121.307 119.914 0.020 0.000 2.398 234 V HA 0.298 4.418 4.120 0.000 0.000 0.286 234 V C -0.433 175.753 176.094 0.153 0.000 1.026 234 V CA -0.493 61.851 62.300 0.072 0.000 0.868 234 V CB 1.972 33.758 31.823 -0.062 0.000 0.982 234 V HN 0.581 nan 8.190 nan 0.000 0.443 235 D N 5.005 125.520 120.400 0.192 0.000 2.473 235 D HA 0.399 5.039 4.640 0.000 0.000 0.226 235 D C -0.136 176.308 176.300 0.239 0.000 1.089 235 D CA -0.227 53.885 54.000 0.187 0.000 0.883 235 D CB 0.798 41.693 40.800 0.157 0.000 1.029 235 D HN 0.391 nan 8.370 nan 0.000 0.517 236 L N 1.668 123.053 121.223 0.271 0.000 2.472 236 L HA 0.419 4.759 4.340 0.000 0.000 0.260 236 L C 1.314 178.317 176.870 0.221 0.000 1.209 236 L CA -0.783 54.293 54.840 0.393 0.000 0.817 236 L CB 0.502 42.742 42.059 0.303 0.000 1.106 236 L HN 0.338 nan 8.230 nan 0.000 0.479 237 A N 0.818 123.741 122.820 0.172 0.000 2.366 237 A HA 0.456 4.776 4.320 0.000 0.000 0.250 237 A C 0.567 178.087 177.584 -0.106 0.000 1.099 237 A CA 0.103 52.068 52.037 -0.120 0.000 0.794 237 A CB -0.098 18.671 19.000 -0.385 0.000 1.056 237 A HN 0.799 nan 8.150 nan 0.000 0.499 238 G N -0.386 108.341 108.800 -0.120 0.000 2.380 238 G HA2 0.348 4.308 3.960 0.000 0.000 0.242 238 G HA3 0.348 4.308 3.960 0.000 0.000 0.242 238 G C 0.938 175.708 174.900 -0.217 0.000 1.298 238 G CA 0.409 45.416 45.100 -0.155 0.000 0.878 238 G HN 1.402 nan 8.290 nan 0.000 0.542 239 S N 0.701 116.198 115.700 -0.338 0.000 2.593 239 S HA 0.035 4.505 4.470 0.000 0.000 0.217 239 S C 0.917 175.399 174.600 -0.198 0.000 0.966 239 S CA 0.086 58.054 58.200 -0.387 0.000 0.914 239 S CB -0.122 62.603 63.200 -0.790 0.000 0.776 239 S HN 0.796 nan 8.310 nan 0.000 0.523 240 E N 1.834 121.949 120.200 -0.141 0.000 2.418 240 E HA 0.099 4.449 4.350 0.000 0.000 0.261 240 E C -0.241 176.321 176.600 -0.063 0.000 1.070 240 E CA -0.523 55.827 56.400 -0.083 0.000 0.931 240 E CB 0.411 30.073 29.700 -0.063 0.000 0.954 240 E HN 0.065 nan 8.360 nan 0.000 0.439 241 K N 1.532 121.906 120.400 -0.042 0.000 2.451 241 K HA 0.020 4.340 4.320 0.000 0.000 0.280 241 K C 0.528 177.111 176.600 -0.029 0.000 1.020 241 K CA 0.186 56.455 56.287 -0.030 0.000 1.008 241 K CB 0.561 33.049 32.500 -0.020 0.000 0.917 241 K HN 0.434 nan 8.250 nan 0.000 0.478 242 V N 3.891 123.789 119.914 -0.026 0.000 2.221 242 V HA -0.058 4.062 4.120 0.000 0.000 0.242 242 V C 1.780 177.864 176.094 -0.017 0.000 1.041 242 V CA 1.941 64.227 62.300 -0.022 0.000 0.995 242 V CB -1.476 30.334 31.823 -0.021 0.000 0.635 242 V HN 1.110 nan 8.190 nan 0.000 0.448 243 G N 0.693 109.485 108.800 -0.014 0.000 2.196 243 G HA2 -0.442 3.519 3.960 0.000 0.000 0.268 243 G HA3 -0.442 3.519 3.960 0.000 0.000 0.268 243 G C 0.733 175.628 174.900 -0.010 0.000 0.975 243 G CA 1.286 46.379 45.100 -0.011 0.000 0.648 243 G HN 1.028 nan 8.290 nan 0.000 0.538 244 K N -1.744 118.650 120.400 -0.010 0.000 2.884 244 K HA -0.239 4.081 4.320 0.000 0.000 0.247 244 K C -0.221 176.376 176.600 -0.006 0.000 0.951 244 K CA 1.843 58.125 56.287 -0.008 0.000 0.706 244 K CB -2.603 29.893 32.500 -0.008 0.000 1.240 244 K HN 0.908 nan 8.250 nan 0.000 0.484 245 T N -0.519 114.031 114.554 -0.007 0.000 3.337 245 T HA 0.494 4.844 4.350 0.000 0.000 0.321 245 T C 0.459 175.155 174.700 -0.006 0.000 0.852 245 T CA -0.357 61.739 62.100 -0.006 0.000 1.242 245 T CB 1.430 70.295 68.868 -0.006 0.000 0.979 245 T HN 0.560 nan 8.240 nan 0.000 0.508 246 G N 0.613 109.410 108.800 -0.005 0.000 4.511 246 G HA2 0.383 4.344 3.960 0.000 0.000 0.220 246 G HA3 0.383 4.344 3.960 0.000 0.000 0.220 246 G C 0.269 175.168 174.900 -0.002 0.000 0.733 246 G CA 0.098 45.195 45.100 -0.005 0.000 0.897 246 G HN 0.926 nan 8.290 nan 0.000 0.691 247 A N 0.051 122.870 122.820 -0.001 0.000 2.709 247 A HA 0.729 5.049 4.320 0.000 0.000 0.241 247 A C 0.667 178.252 177.584 0.002 0.000 0.879 247 A CA 1.218 53.255 52.037 0.001 0.000 1.120 247 A CB -0.382 18.618 19.000 0.000 0.000 1.226 247 A HN 1.864 nan 8.150 nan 0.000 0.468 248 S N -0.307 115.394 115.700 0.002 0.000 3.391 248 S HA -0.079 4.391 4.470 0.000 0.000 0.458 248 S C 0.676 175.279 174.600 0.005 0.000 0.812 248 S CA 0.615 58.817 58.200 0.003 0.000 1.366 248 S CB -1.272 61.929 63.200 0.003 0.000 0.943 248 S HN 2.121 nan 8.310 nan 0.000 0.680 249 G N 3.668 112.470 108.800 0.004 0.000 2.406 249 G HA2 0.381 4.341 3.960 0.000 0.000 0.251 249 G HA3 0.381 4.341 3.960 0.000 0.000 0.251 249 G C 0.404 175.308 174.900 0.006 0.000 1.271 249 G CA -0.367 44.736 45.100 0.005 0.000 0.859 249 G HN 0.816 nan 8.290 nan 0.000 0.540 250 Q N 0.069 119.875 119.800 0.010 0.000 2.668 250 Q HA 0.118 4.458 4.340 0.000 0.000 0.441 250 Q C 1.202 177.206 176.000 0.006 0.000 1.115 250 Q CA 0.106 55.916 55.803 0.012 0.000 0.690 250 Q CB -0.269 28.481 28.738 0.020 0.000 4.428 250 Q HN 0.540 nan 8.270 nan 0.000 0.367 251 T N 0.117 114.674 114.554 0.005 0.000 2.901 251 T HA 0.029 4.379 4.350 0.000 0.000 0.301 251 T C 0.970 175.668 174.700 -0.003 0.000 1.012 251 T CA -0.428 61.673 62.100 0.001 0.000 1.135 251 T CB 0.328 69.196 68.868 0.001 0.000 0.936 251 T HN 0.395 nan 8.240 nan 0.000 0.539 252 L N 4.287 125.508 121.223 -0.004 0.000 2.189 252 L HA 0.002 4.342 4.340 0.000 0.000 0.214 252 L C 2.239 179.103 176.870 -0.009 0.000 1.097 252 L CA 2.045 56.882 54.840 -0.006 0.000 0.764 252 L CB -0.714 41.342 42.059 -0.005 0.000 0.900 252 L HN 0.851 nan 8.230 nan 0.000 0.436 253 E N 0.251 120.445 120.200 -0.009 0.000 2.006 253 E HA -0.227 4.123 4.350 0.000 0.000 0.192 253 E C 1.994 178.582 176.600 -0.019 0.000 0.993 253 E CA 1.818 58.210 56.400 -0.013 0.000 0.808 253 E CB -0.338 29.356 29.700 -0.011 0.000 0.764 253 E HN 0.581 nan 8.360 nan 0.000 0.449 254 E N -0.094 120.094 120.200 -0.020 0.000 2.333 254 E HA -0.152 4.198 4.350 0.000 0.000 0.200 254 E C 1.321 177.897 176.600 -0.040 0.000 1.010 254 E CA 0.561 56.941 56.400 -0.033 0.000 0.841 254 E CB -0.253 29.433 29.700 -0.023 0.000 0.757 254 E HN 0.371 nan 8.360 nan 0.000 0.508 255 A N 1.980 124.785 122.820 -0.026 0.000 2.253 255 A HA -0.148 4.172 4.320 0.000 0.000 0.203 255 A C 1.633 179.198 177.584 -0.031 0.000 1.272 255 A CA 0.533 52.554 52.037 -0.025 0.000 0.847 255 A CB -0.721 18.269 19.000 -0.016 0.000 0.772 255 A HN 0.252 nan 8.150 nan 0.000 0.494 256 K N 0.097 120.473 120.400 -0.040 0.000 2.616 256 K HA -0.051 4.269 4.320 0.000 0.000 0.192 256 K C 1.018 177.590 176.600 -0.048 0.000 1.031 256 K CA 0.920 57.184 56.287 -0.039 0.000 1.004 256 K CB -0.174 32.301 32.500 -0.043 0.000 0.810 256 K HN 0.422 nan 8.250 nan 0.000 0.497 257 K N 1.446 121.813 120.400 -0.056 0.000 2.127 257 K HA -0.168 4.152 4.320 0.000 0.000 0.208 257 K C 2.119 178.696 176.600 -0.039 0.000 1.047 257 K CA 1.826 58.075 56.287 -0.063 0.000 0.927 257 K CB -0.500 31.968 32.500 -0.053 0.000 0.716 257 K HN 0.377 nan 8.250 nan 0.000 0.450 258 I N -0.462 120.092 120.570 -0.027 0.000 2.614 258 I HA -0.209 3.961 4.170 0.000 0.000 0.258 258 I C 1.434 177.546 176.117 -0.008 0.000 1.189 258 I CA 1.801 63.092 61.300 -0.016 0.000 1.462 258 I CB -1.159 36.833 38.000 -0.012 0.000 1.092 258 I HN 0.231 nan 8.210 nan 0.000 0.442 259 N N 0.723 119.416 118.700 -0.012 0.000 2.415 259 N HA -0.036 4.704 4.740 0.000 0.000 0.176 259 N C 0.643 176.155 175.510 0.003 0.000 1.042 259 N CA -0.151 52.896 53.050 -0.005 0.000 0.902 259 N CB 0.392 38.872 38.487 -0.011 0.000 0.986 259 N HN 0.373 nan 8.380 nan 0.000 0.447 260 K N 0.510 120.908 120.400 -0.003 0.000 2.323 260 K HA -0.084 4.236 4.320 0.000 0.000 0.259 260 K C 1.583 178.222 176.600 0.065 0.000 0.993 260 K CA 0.427 56.723 56.287 0.016 0.000 0.866 260 K CB 0.301 32.795 32.500 -0.009 0.000 0.997 260 K HN 0.139 nan 8.250 nan 0.000 0.524 261 S N 0.315 116.088 115.700 0.122 0.000 2.387 261 S HA -0.171 4.299 4.470 0.000 0.000 0.230 261 S C 1.098 175.790 174.600 0.153 0.000 1.035 261 S CA 0.819 59.105 58.200 0.143 0.000 1.014 261 S CB -0.109 63.191 63.200 0.168 0.000 0.836 261 S HN 0.474 nan 8.310 nan 0.000 0.466 262 L N 1.747 123.109 121.223 0.231 0.000 2.376 262 L HA 0.418 4.758 4.340 0.000 0.000 0.250 262 L C 0.671 177.580 176.870 0.063 0.000 1.335 262 L CA 0.694 55.626 54.840 0.155 0.000 1.214 262 L CB -0.267 41.875 42.059 0.139 0.000 1.395 262 L HN 0.534 nan 8.230 nan 0.000 0.424 263 S N 0.696 116.432 115.700 0.060 0.000 2.455 263 S HA -0.007 4.463 4.470 0.000 0.000 0.110 263 S C 1.475 176.103 174.600 0.046 0.000 0.603 263 S CA 0.476 58.700 58.200 0.041 0.000 1.510 263 S CB -0.673 62.542 63.200 0.026 0.000 0.940 263 S HN 0.522 nan 8.310 nan 0.000 0.267 264 A N 1.641 124.492 122.820 0.051 0.000 1.930 264 A HA 0.179 4.499 4.320 0.000 0.000 0.217 264 A C 1.937 179.552 177.584 0.052 0.000 1.175 264 A CA 1.728 53.791 52.037 0.044 0.000 0.627 264 A CB -0.697 18.334 19.000 0.052 0.000 0.815 264 A HN 0.702 nan 8.150 nan 0.000 0.443 265 L N 0.080 121.344 121.223 0.069 0.000 2.046 265 L HA -0.000 4.340 4.340 0.000 0.000 0.208 265 L C 2.357 179.302 176.870 0.126 0.000 1.077 265 L CA 2.275 57.164 54.840 0.082 0.000 0.747 265 L CB -0.964 41.143 42.059 0.079 0.000 0.896 265 L HN 0.285 nan 8.230 nan 0.000 0.432 266 G N -0.813 108.069 108.800 0.137 0.000 2.404 266 G HA2 -0.232 3.728 3.960 0.000 0.000 0.215 266 G HA3 -0.232 3.728 3.960 0.000 0.000 0.215 266 G C 1.441 176.406 174.900 0.108 0.000 1.174 266 G CA 0.966 46.182 45.100 0.194 0.000 0.780 266 G HN 0.299 nan 8.290 nan 0.000 0.537 267 M N 0.498 120.131 119.600 0.055 0.000 2.159 267 M HA 0.017 4.497 4.480 0.000 0.000 0.263 267 M C 2.720 179.006 176.300 -0.024 0.000 1.063 267 M CA 0.611 55.919 55.300 0.013 0.000 1.110 267 M CB -1.097 31.503 32.600 0.000 0.000 1.374 267 M HN 0.111 nan 8.290 nan 0.000 0.411 268 V N 0.426 120.321 119.914 -0.031 0.000 2.358 268 V HA -0.225 3.895 4.120 0.000 0.000 0.246 268 V C 2.498 178.551 176.094 -0.069 0.000 1.047 268 V CA 1.158 63.399 62.300 -0.098 0.000 1.035 268 V CB -0.478 31.309 31.823 -0.060 0.000 0.658 268 V HN 0.277 nan 8.190 nan 0.000 0.452 269 I N 0.620 121.177 120.570 -0.021 0.000 2.226 269 I HA -0.165 4.005 4.170 0.000 0.000 0.245 269 I C 2.315 178.397 176.117 -0.058 0.000 1.100 269 I CA 1.433 62.699 61.300 -0.057 0.000 1.374 269 I CB -1.504 36.443 38.000 -0.087 0.000 1.057 269 I HN 0.390 nan 8.210 nan 0.000 0.413 270 N N 1.487 120.173 118.700 -0.024 0.000 2.084 270 N HA -0.127 4.613 4.740 0.000 0.000 0.190 270 N C 1.975 177.463 175.510 -0.036 0.000 1.030 270 N CA 1.773 54.810 53.050 -0.021 0.000 0.849 270 N CB -0.380 38.108 38.487 0.002 0.000 1.012 270 N HN 0.345 nan 8.380 nan 0.000 0.423 271 A N 1.383 124.174 122.820 -0.049 0.000 1.908 271 A HA -0.094 4.226 4.320 0.000 0.000 0.218 271 A C 2.424 179.973 177.584 -0.058 0.000 1.181 271 A CA 1.099 53.101 52.037 -0.058 0.000 0.627 271 A CB -0.822 18.123 19.000 -0.092 0.000 0.818 271 A HN 0.237 nan 8.150 nan 0.000 0.445 272 L N -0.237 120.948 121.223 -0.064 0.000 2.093 272 L HA -0.144 4.196 4.340 0.000 0.000 0.208 272 L C 2.940 179.786 176.870 -0.039 0.000 1.085 272 L CA 1.762 56.575 54.840 -0.046 0.000 0.755 272 L CB -0.756 41.282 42.059 -0.035 0.000 0.904 272 L HN 0.668 nan 8.230 nan 0.000 0.435 273 T N -4.671 109.855 114.554 -0.046 0.000 3.023 273 T HA -0.163 4.187 4.350 0.000 0.000 0.266 273 T C 1.600 176.281 174.700 -0.031 0.000 1.093 273 T CA 0.904 62.978 62.100 -0.043 0.000 1.129 273 T CB -0.138 68.697 68.868 -0.054 0.000 0.899 273 T HN 0.251 nan 8.240 nan 0.000 0.491 274 D N 1.877 122.260 120.400 -0.029 0.000 2.110 274 D HA 0.014 4.654 4.640 0.000 0.000 0.202 274 D C 2.082 178.370 176.300 -0.021 0.000 0.975 274 D CA 1.703 55.690 54.000 -0.022 0.000 0.839 274 D CB -0.672 40.116 40.800 -0.020 0.000 0.996 274 D HN 0.581 nan 8.370 nan 0.000 0.464 275 G N 1.429 110.215 108.800 -0.025 0.000 2.189 275 G HA2 -0.378 3.582 3.960 0.000 0.000 0.267 275 G HA3 -0.378 3.582 3.960 0.000 0.000 0.267 275 G C 1.110 175.997 174.900 -0.020 0.000 0.975 275 G CA 1.194 46.281 45.100 -0.023 0.000 0.644 275 G HN 0.575 nan 8.290 nan 0.000 0.537 276 K N -0.493 119.897 120.400 -0.016 0.000 2.432 276 K HA 0.354 4.674 4.320 0.000 0.000 0.196 276 K C 0.926 177.520 176.600 -0.009 0.000 1.038 276 K CA 1.031 57.312 56.287 -0.010 0.000 0.986 276 K CB 0.329 32.826 32.500 -0.005 0.000 0.782 276 K HN 0.521 nan 8.250 nan 0.000 0.485 277 S N 0.405 116.095 115.700 -0.016 0.000 2.571 277 S HA 0.174 4.644 4.470 0.000 0.000 0.284 277 S C 0.239 174.798 174.600 -0.069 0.000 1.128 277 S CA -0.695 57.495 58.200 -0.018 0.000 0.970 277 S CB 1.871 65.091 63.200 0.033 0.000 1.039 277 S HN 0.327 nan 8.310 nan 0.000 0.485 278 S N 2.730 118.330 115.700 -0.167 0.000 2.603 278 S HA 0.096 4.566 4.470 0.000 0.000 0.220 278 S C 0.299 174.748 174.600 -0.253 0.000 0.967 278 S CA 0.119 58.193 58.200 -0.211 0.000 0.920 278 S CB -0.377 62.668 63.200 -0.258 0.000 0.773 278 S HN 0.799 nan 8.310 nan 0.000 0.529 279 H N 2.251 121.310 119.070 -0.018 0.000 2.855 279 H HA 0.373 4.929 4.556 0.000 0.000 0.238 279 H C -0.271 175.001 175.328 -0.093 0.000 1.847 279 H CA -0.348 55.683 56.048 -0.028 0.000 1.368 279 H CB -0.340 29.411 29.762 -0.019 0.000 1.758 279 H HN 0.180 nan 8.280 nan 0.000 0.546 280 V N 4.639 124.489 119.914 -0.107 0.000 2.655 280 V HA 0.017 4.137 4.120 0.000 0.000 0.300 280 V C -1.228 174.629 176.094 -0.396 0.000 1.044 280 V CA -1.081 61.004 62.300 -0.359 0.000 1.095 280 V CB 1.110 32.500 31.823 -0.721 0.000 0.952 280 V HN 0.492 nan 8.190 nan 0.000 0.485 281 P HA 0.070 nan 4.420 nan 0.000 0.228 281 P C 0.214 177.440 177.300 -0.123 0.000 1.748 281 P CA -0.044 62.963 63.100 -0.155 0.000 0.909 281 P CB -0.150 31.497 31.700 -0.088 0.000 1.882 282 Y N 0.831 121.146 120.300 0.026 0.000 2.315 282 Y HA -0.157 4.393 4.550 0.000 0.000 0.288 282 Y C 2.275 178.182 175.900 0.013 0.000 1.154 282 Y CA 1.264 59.375 58.100 0.018 0.000 1.229 282 Y CB -0.790 37.679 38.460 0.016 0.000 0.980 282 Y HN 0.063 nan 8.280 nan 0.000 0.540 283 R N 0.219 120.809 120.500 0.149 0.000 2.280 283 R HA -0.056 4.284 4.340 0.000 0.000 0.207 283 R C 1.182 177.512 176.300 0.051 0.000 1.043 283 R CA 0.729 56.880 56.100 0.084 0.000 1.006 283 R CB -0.558 29.778 30.300 0.059 0.000 0.885 283 R HN 0.230 nan 8.270 nan 0.000 0.467 284 D N -0.241 120.185 120.400 0.043 0.000 2.354 284 D HA -0.062 4.578 4.640 0.000 0.000 0.216 284 D C 0.003 176.323 176.300 0.035 0.000 0.970 284 D CA 1.076 55.092 54.000 0.028 0.000 0.905 284 D CB 0.079 40.891 40.800 0.019 0.000 0.903 284 D HN 0.276 nan 8.370 nan 0.000 0.508 285 S N -2.208 113.523 115.700 0.050 0.000 2.552 285 S HA 0.325 4.795 4.470 0.000 0.000 0.272 285 S C 0.320 174.952 174.600 0.053 0.000 1.150 285 S CA -0.997 57.233 58.200 0.051 0.000 0.849 285 S CB 1.903 65.141 63.200 0.064 0.000 1.113 285 S HN -0.174 nan 8.310 nan 0.000 0.458 286 K N 0.134 120.562 120.400 0.047 0.000 2.211 286 K HA -0.007 4.313 4.320 0.000 0.000 0.203 286 K C 1.810 178.433 176.600 0.039 0.000 1.050 286 K CA 1.240 57.550 56.287 0.040 0.000 0.945 286 K CB -0.445 32.079 32.500 0.040 0.000 0.732 286 K HN 0.521 nan 8.250 nan 0.000 0.451 287 L N 1.462 122.713 121.223 0.046 0.000 2.017 287 L HA -0.191 4.149 4.340 0.000 0.000 0.208 287 L C 2.276 179.163 176.870 0.029 0.000 1.073 287 L CA 2.151 56.999 54.840 0.014 0.000 0.745 287 L CB -0.840 41.171 42.059 -0.080 0.000 0.894 287 L HN 0.249 nan 8.230 nan 0.000 0.432 288 T N -3.384 111.210 114.554 0.068 0.000 2.995 288 T HA -0.094 4.256 4.350 0.000 0.000 0.269 288 T C 1.977 176.742 174.700 0.109 0.000 1.091 288 T CA 0.880 63.060 62.100 0.133 0.000 1.128 288 T CB -0.417 68.565 68.868 0.189 0.000 0.891 288 T HN 0.375 nan 8.240 nan 0.000 0.492 289 R N 0.521 121.054 120.500 0.056 0.000 2.062 289 R HA 0.245 4.585 4.340 0.000 0.000 0.226 289 R C 2.509 178.761 176.300 -0.079 0.000 1.125 289 R CA 1.175 57.275 56.100 0.000 0.000 0.966 289 R CB -0.451 29.856 30.300 0.013 0.000 0.861 289 R HN 0.388 nan 8.270 nan 0.000 0.433 290 I N 1.106 121.636 120.570 -0.067 0.000 2.208 290 I HA -0.255 3.915 4.170 0.000 0.000 0.245 290 I C 1.458 177.409 176.117 -0.278 0.000 1.097 290 I CA 1.374 62.602 61.300 -0.121 0.000 1.363 290 I CB -0.035 37.924 38.000 -0.067 0.000 1.051 290 I HN 0.130 nan 8.210 nan 0.000 0.413 291 L N 1.036 122.124 121.223 -0.224 0.000 2.928 291 L HA 0.101 4.441 4.340 0.000 0.000 0.246 291 L C 2.036 178.815 176.870 -0.150 0.000 1.239 291 L CA -0.163 54.522 54.840 -0.259 0.000 1.035 291 L CB -0.288 41.708 42.059 -0.105 0.000 1.360 291 L HN 0.324 nan 8.230 nan 0.000 0.529 292 Q N -0.388 119.253 119.800 -0.265 0.000 2.084 292 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 292 Q C 1.166 176.928 176.000 -0.397 0.000 0.978 292 Q CA 1.224 56.692 55.803 -0.559 0.000 0.844 292 Q CB -0.123 27.971 28.738 -1.073 0.000 0.898 292 Q HN 0.392 nan 8.270 nan 0.000 0.426 293 E N 1.390 121.437 120.200 -0.255 0.000 2.204 293 E HA -0.132 4.218 4.350 0.000 0.000 0.195 293 E C 2.288 178.869 176.600 -0.031 0.000 0.990 293 E CA 1.440 57.766 56.400 -0.124 0.000 0.821 293 E CB -0.085 29.567 29.700 -0.080 0.000 0.750 293 E HN 0.587 nan 8.360 nan 0.000 0.477 294 S N 0.083 115.772 115.700 -0.019 0.000 2.423 294 S HA -0.078 4.392 4.470 0.000 0.000 0.231 294 S C 1.010 175.705 174.600 0.158 0.000 1.014 294 S CA 0.401 58.656 58.200 0.091 0.000 0.965 294 S CB 0.083 63.359 63.200 0.127 0.000 0.785 294 S HN 0.009 nan 8.310 nan 0.000 0.495 295 L N 2.235 123.544 121.223 0.144 0.000 2.360 295 L HA 0.556 4.896 4.340 0.000 0.000 0.265 295 L C 1.276 178.252 176.870 0.177 0.000 1.066 295 L CA 0.774 55.713 54.840 0.166 0.000 0.929 295 L CB -0.447 41.741 42.059 0.216 0.000 1.306 295 L HN 0.553 nan 8.230 nan 0.000 0.434 296 G N 1.660 110.527 108.800 0.113 0.000 2.175 296 G HA2 -0.187 3.773 3.960 0.000 0.000 0.244 296 G HA3 -0.187 3.773 3.960 0.000 0.000 0.244 296 G C 0.461 175.410 174.900 0.082 0.000 0.982 296 G CA 0.011 45.173 45.100 0.103 0.000 0.641 296 G HN 0.834 nan 8.290 nan 0.000 0.527 297 G N -0.720 108.116 108.800 0.060 0.000 3.122 297 G HA2 0.518 4.478 3.960 0.000 0.000 0.180 297 G HA3 0.518 4.478 3.960 0.000 0.000 0.180 297 G C -0.113 174.811 174.900 0.041 0.000 1.279 297 G CA -0.013 45.107 45.100 0.033 0.000 0.987 297 G HN 0.605 nan 8.290 nan 0.000 0.589 298 N N 0.112 118.835 118.700 0.037 0.000 2.434 298 N HA 0.311 5.051 4.740 0.000 0.000 0.273 298 N C -0.624 174.931 175.510 0.075 0.000 1.210 298 N CA 0.261 53.346 53.050 0.059 0.000 0.992 298 N CB 0.083 38.605 38.487 0.057 0.000 1.355 298 N HN 0.430 nan 8.380 nan 0.000 0.495 299 S N 2.678 118.427 115.700 0.083 0.000 2.608 299 S HA 0.234 4.704 4.470 0.000 0.000 0.285 299 S C -1.705 172.944 174.600 0.080 0.000 1.108 299 S CA -0.939 57.318 58.200 0.095 0.000 0.858 299 S CB 0.879 64.132 63.200 0.088 0.000 1.077 299 S HN 0.464 nan 8.310 nan 0.000 0.450 300 R N 2.918 123.467 120.500 0.081 0.000 2.204 300 R HA 0.424 4.764 4.340 0.000 0.000 0.341 300 R C -0.648 175.701 176.300 0.082 0.000 1.035 300 R CA -0.274 55.856 56.100 0.050 0.000 0.887 300 R CB 0.482 30.794 30.300 0.020 0.000 1.114 300 R HN 0.660 nan 8.270 nan 0.000 0.473 301 T N 1.871 116.483 114.554 0.096 0.000 2.797 301 T HA 0.365 4.715 4.350 0.000 0.000 0.279 301 T C -0.063 174.726 174.700 0.148 0.000 0.991 301 T CA -0.233 61.955 62.100 0.146 0.000 0.979 301 T CB 1.660 70.646 68.868 0.197 0.000 0.943 301 T HN 0.269 nan 8.240 nan 0.000 0.444 302 T N 3.722 118.383 114.554 0.178 0.000 2.812 302 T HA 0.523 4.873 4.350 0.000 0.000 0.282 302 T C -0.973 173.876 174.700 0.248 0.000 0.990 302 T CA -0.591 61.610 62.100 0.168 0.000 0.960 302 T CB 1.039 69.985 68.868 0.130 0.000 0.948 302 T HN 0.356 nan 8.240 nan 0.000 0.438 303 L N 5.238 126.580 121.223 0.197 0.000 2.298 303 L HA 0.650 4.990 4.340 0.000 0.000 0.284 303 L C -1.099 175.849 176.870 0.131 0.000 1.013 303 L CA -0.476 54.484 54.840 0.201 0.000 0.824 303 L CB 0.459 42.554 42.059 0.060 0.000 1.221 303 L HN 0.630 nan 8.230 nan 0.000 0.418 304 I N 6.934 127.608 120.570 0.172 0.000 2.312 304 I HA 0.327 4.497 4.170 0.000 0.000 0.290 304 I C -0.092 176.090 176.117 0.108 0.000 1.008 304 I CA -0.554 60.817 61.300 0.119 0.000 1.226 304 I CB 1.082 39.160 38.000 0.129 0.000 1.371 304 I HN 0.608 nan 8.210 nan 0.000 0.468 305 I N 3.734 124.306 120.570 0.003 0.000 2.312 305 I HA 0.433 4.603 4.170 0.000 0.000 0.290 305 I C -0.381 175.698 176.117 -0.063 0.000 1.008 305 I CA -0.510 60.801 61.300 0.018 0.000 1.226 305 I CB 0.668 38.613 38.000 -0.092 0.000 1.371 305 I HN 0.434 nan 8.210 nan 0.000 0.468 306 N N 6.484 125.179 118.700 -0.009 0.000 2.444 306 N HA 0.375 5.115 4.740 0.000 0.000 0.271 306 N C -0.962 174.455 175.510 -0.154 0.000 1.069 306 N CA -0.217 52.789 53.050 -0.073 0.000 0.965 306 N CB 1.742 40.224 38.487 -0.008 0.000 1.092 306 N HN 0.657 nan 8.380 nan 0.000 0.476 307 C N 0.445 119.557 119.300 -0.313 0.000 2.707 307 C HA 0.495 4.955 4.460 0.000 0.000 0.313 307 C C 0.752 175.654 174.990 -0.146 0.000 1.209 307 C CA -0.912 57.891 59.018 -0.358 0.000 1.635 307 C CB 1.624 28.841 27.740 -0.872 0.000 2.206 307 C HN 0.663 nan 8.230 nan 0.000 0.485 308 S N 1.897 117.609 115.700 0.021 0.000 2.541 308 S HA 0.576 5.046 4.470 0.000 0.000 0.283 308 S C -1.944 172.847 174.600 0.319 0.000 1.196 308 S CA -0.893 57.395 58.200 0.147 0.000 1.062 308 S CB 1.250 64.519 63.200 0.115 0.000 1.009 308 S HN 0.706 nan 8.310 nan 0.000 0.502 309 P HA 0.209 nan 4.420 nan 0.000 0.266 309 P C -0.105 177.293 177.300 0.165 0.000 1.381 309 P CA -0.184 63.103 63.100 0.311 0.000 0.940 309 P CB 0.272 32.134 31.700 0.270 0.000 1.435 310 S N 0.321 116.118 115.700 0.161 0.000 2.554 310 S HA 0.286 4.756 4.470 0.000 0.000 0.278 310 S C 1.542 176.225 174.600 0.139 0.000 1.242 310 S CA -0.228 58.054 58.200 0.137 0.000 1.051 310 S CB 0.765 64.055 63.200 0.149 0.000 0.986 310 S HN 0.118 nan 8.310 nan 0.000 0.502 311 S N 3.947 119.719 115.700 0.120 0.000 2.447 311 S HA -0.149 4.321 4.470 0.000 0.000 0.233 311 S C 1.573 176.245 174.600 0.120 0.000 1.006 311 S CA 0.798 59.057 58.200 0.099 0.000 0.957 311 S CB -0.749 62.497 63.200 0.078 0.000 0.773 311 S HN 0.859 nan 8.310 nan 0.000 0.507 312 Y N 2.819 123.135 120.300 0.027 0.000 2.256 312 Y HA 0.022 4.572 4.550 0.000 0.000 0.288 312 Y C 1.256 177.169 175.900 0.023 0.000 1.155 312 Y CA 1.414 59.527 58.100 0.022 0.000 1.203 312 Y CB -0.140 38.331 38.460 0.019 0.000 0.980 312 Y HN 0.244 nan 8.280 nan 0.000 0.530 313 N N 0.536 119.303 118.700 0.111 0.000 2.338 313 N HA 0.016 4.756 4.740 0.000 0.000 0.251 313 N C 0.530 176.063 175.510 0.038 0.000 1.199 313 N CA 0.692 53.762 53.050 0.034 0.000 0.879 313 N CB 0.014 38.565 38.487 0.107 0.000 1.159 313 N HN 0.561 nan 8.380 nan 0.000 0.514 314 D N 0.597 121.019 120.400 0.037 0.000 2.104 314 D HA -0.168 4.472 4.640 0.000 0.000 0.194 314 D C 1.646 177.967 176.300 0.035 0.000 0.994 314 D CA 1.222 55.252 54.000 0.049 0.000 0.830 314 D CB -0.333 40.495 40.800 0.046 0.000 0.959 314 D HN 0.096 nan 8.370 nan 0.000 0.452 315 A N 0.777 123.603 122.820 0.009 0.000 1.883 315 A HA -0.204 4.116 4.320 0.000 0.000 0.217 315 A C 2.228 179.821 177.584 0.015 0.000 1.186 315 A CA 1.772 53.815 52.037 0.010 0.000 0.624 315 A CB -0.482 18.511 19.000 -0.011 0.000 0.822 315 A HN 0.111 nan 8.150 nan 0.000 0.444 316 E N -0.554 119.648 120.200 0.002 0.000 2.107 316 E HA -0.088 4.262 4.350 0.000 0.000 0.191 316 E C 2.144 178.754 176.600 0.016 0.000 0.982 316 E CA 1.532 57.934 56.400 0.003 0.000 0.809 316 E CB -0.742 28.950 29.700 -0.013 0.000 0.756 316 E HN 0.587 nan 8.360 nan 0.000 0.459 317 T N 1.786 116.355 114.554 0.024 0.000 2.867 317 T HA -0.126 4.224 4.350 0.000 0.000 0.268 317 T C 1.868 176.569 174.700 0.000 0.000 1.057 317 T CA 0.750 62.863 62.100 0.021 0.000 1.136 317 T CB -0.170 68.745 68.868 0.079 0.000 0.874 317 T HN 0.035 nan 8.240 nan 0.000 0.466 318 L N 0.947 122.182 121.223 0.020 0.000 2.056 318 L HA 0.065 4.405 4.340 0.000 0.000 0.207 318 L C 2.591 179.479 176.870 0.030 0.000 1.078 318 L CA 1.661 56.508 54.840 0.012 0.000 0.749 318 L CB -0.983 41.121 42.059 0.075 0.000 0.901 318 L HN 0.143 nan 8.230 nan 0.000 0.433 319 S N -1.559 114.176 115.700 0.058 0.000 2.370 319 S HA -0.215 4.255 4.470 0.000 0.000 0.226 319 S C 1.920 176.602 174.600 0.137 0.000 1.033 319 S CA 1.982 60.237 58.200 0.093 0.000 1.011 319 S CB -0.437 62.805 63.200 0.071 0.000 0.852 319 S HN 0.665 nan 8.310 nan 0.000 0.457 320 T N 2.497 117.119 114.554 0.114 0.000 2.777 320 T HA 0.052 4.402 4.350 0.000 0.000 0.266 320 T C 1.727 176.496 174.700 0.115 0.000 1.040 320 T CA 1.362 63.572 62.100 0.183 0.000 1.141 320 T CB -0.339 68.600 68.868 0.118 0.000 0.868 320 T HN 0.308 nan 8.240 nan 0.000 0.444 321 L N 0.325 121.531 121.223 -0.029 0.000 2.017 321 L HA -0.078 4.262 4.340 0.000 0.000 0.208 321 L C 2.900 179.820 176.870 0.083 0.000 1.073 321 L CA 1.430 56.204 54.840 -0.111 0.000 0.745 321 L CB -0.452 41.204 42.059 -0.671 0.000 0.894 321 L HN 0.132 nan 8.230 nan 0.000 0.432 322 R N -0.733 119.829 120.500 0.104 0.000 2.083 322 R HA -0.212 4.128 4.340 0.000 0.000 0.237 322 R C 2.315 178.725 176.300 0.183 0.000 1.137 322 R CA 1.891 58.134 56.100 0.239 0.000 0.951 322 R CB -0.619 29.813 30.300 0.221 0.000 0.851 322 R HN 0.209 nan 8.270 nan 0.000 0.434 323 F N 1.041 121.004 119.950 0.021 0.000 2.126 323 F HA -0.127 4.400 4.527 0.000 0.000 0.299 323 F C 2.133 177.870 175.800 -0.105 0.000 1.096 323 F CA 1.831 59.785 58.000 -0.078 0.000 1.255 323 F CB -0.699 38.189 39.000 -0.188 0.000 0.997 323 F HN 0.006 nan 8.300 nan 0.000 0.479 324 G N -0.025 108.737 108.800 -0.063 0.000 2.422 324 G HA2 -0.287 3.673 3.960 0.000 0.000 0.218 324 G HA3 -0.287 3.673 3.960 0.000 0.000 0.218 324 G C 1.527 176.507 174.900 0.134 0.000 1.146 324 G CA 0.960 45.997 45.100 -0.104 0.000 0.769 324 G HN 0.377 nan 8.290 nan 0.000 0.547 325 M N 0.342 120.104 119.600 0.271 0.000 2.175 325 M HA 0.130 4.610 4.480 0.000 0.000 0.264 325 M C 2.544 178.855 176.300 0.017 0.000 1.063 325 M CA 1.048 56.470 55.300 0.203 0.000 1.119 325 M CB -0.251 32.486 32.600 0.228 0.000 1.377 325 M HN 0.121 nan 8.290 nan 0.000 0.415 326 R N -0.991 119.461 120.500 -0.079 0.000 2.092 326 R HA -0.003 4.337 4.340 0.000 0.000 0.231 326 R C 2.107 178.276 176.300 -0.219 0.000 1.119 326 R CA 1.339 57.355 56.100 -0.141 0.000 0.970 326 R CB -0.674 29.533 30.300 -0.156 0.000 0.864 326 R HN 0.425 nan 8.270 nan 0.000 0.440 327 A N 1.471 124.062 122.820 -0.381 0.000 2.015 327 A HA -0.179 4.141 4.320 0.000 0.000 0.219 327 A C 2.029 179.516 177.584 -0.162 0.000 1.163 327 A CA 1.322 53.142 52.037 -0.361 0.000 0.646 327 A CB -0.228 18.427 19.000 -0.574 0.000 0.806 327 A HN 0.075 nan 8.150 nan 0.000 0.448 328 K N 1.366 121.717 120.400 -0.081 0.000 2.074 328 K HA -0.156 4.164 4.320 0.000 0.000 0.209 328 K C 1.897 178.488 176.600 -0.014 0.000 1.048 328 K CA 2.143 58.433 56.287 0.004 0.000 0.926 328 K CB -0.478 32.065 32.500 0.072 0.000 0.713 328 K HN 0.543 nan 8.250 nan 0.000 0.444 329 S N -0.314 115.365 115.700 -0.035 0.000 2.607 329 S HA 0.108 4.579 4.470 0.000 0.000 0.224 329 S C 0.672 175.254 174.600 -0.030 0.000 0.969 329 S CA -0.249 57.934 58.200 -0.030 0.000 0.927 329 S CB -0.626 62.553 63.200 -0.034 0.000 0.772 329 S HN 0.215 nan 8.310 nan 0.000 0.533 330 I N 2.435 122.983 120.570 -0.037 0.000 2.441 330 I HA 0.242 4.412 4.170 0.000 0.000 0.287 330 I C 0.114 176.227 176.117 -0.006 0.000 1.049 330 I CA -0.354 60.930 61.300 -0.027 0.000 1.381 330 I CB 0.679 38.655 38.000 -0.040 0.000 1.409 330 I HN -0.037 nan 8.210 nan 0.000 0.523 331 K N 5.396 125.797 120.400 0.002 0.000 2.235 331 K HA 0.393 4.713 4.320 0.000 0.000 0.266 331 K C -0.762 175.851 176.600 0.022 0.000 0.980 331 K CA -0.814 55.480 56.287 0.010 0.000 0.849 331 K CB 1.262 33.766 32.500 0.007 0.000 1.098 331 K HN 0.398 nan 8.250 nan 0.000 0.445 332 N N 1.391 120.108 118.700 0.028 0.000 2.508 332 N HA 0.141 4.881 4.740 0.000 0.000 0.285 332 N C -0.261 175.270 175.510 0.035 0.000 1.144 332 N CA -0.555 52.519 53.050 0.039 0.000 0.978 332 N CB 0.684 39.200 38.487 0.048 0.000 1.180 332 N HN 0.147 nan 8.380 nan 0.000 0.484 333 K N 0.727 121.151 120.400 0.040 0.000 2.472 333 K HA 0.221 4.541 4.320 0.000 0.000 0.280 333 K C -0.600 176.025 176.600 0.042 0.000 1.028 333 K CA 0.090 56.399 56.287 0.037 0.000 1.045 333 K CB 0.136 32.659 32.500 0.037 0.000 0.902 333 K HN 0.603 nan 8.250 nan 0.000 0.478 334 A N 5.355 128.197 122.820 0.038 0.000 3.079 334 A HA 0.305 4.625 4.320 0.000 0.000 0.315 334 A C -0.484 177.131 177.584 0.051 0.000 1.334 334 A CA -0.421 51.642 52.037 0.044 0.000 1.048 334 A CB -0.269 18.749 19.000 0.030 0.000 1.156 334 A HN 0.631 nan 8.150 nan 0.000 0.523 335 K N 0.672 121.109 120.400 0.062 0.000 2.502 335 K HA 0.580 4.900 4.320 0.000 0.000 0.257 335 K C -1.273 175.367 176.600 0.067 0.000 0.938 335 K CA -0.561 55.760 56.287 0.056 0.000 0.819 335 K CB 2.114 34.637 32.500 0.039 0.000 1.333 335 K HN 0.580 nan 8.250 nan 0.000 0.434 336 V N 3.261 123.208 119.914 0.055 0.000 3.556 336 V HA -0.264 3.856 4.120 0.000 0.000 0.463 336 V C 0.301 176.423 176.094 0.047 0.000 0.681 336 V CA 0.325 62.646 62.300 0.035 0.000 1.957 336 V CB -1.260 30.578 31.823 0.023 0.000 2.397 336 V HN 0.987 nan 8.190 nan 0.000 0.496 337 N N 2.041 120.754 118.700 0.022 0.000 2.227 337 N HA 0.560 5.300 4.740 0.000 0.000 0.203 337 N C 0.950 176.249 175.510 -0.351 0.000 1.037 337 N CA 1.305 54.338 53.050 -0.028 0.000 1.005 337 N CB 0.445 38.964 38.487 0.052 0.000 1.214 337 N HN 1.002 nan 8.380 nan 0.000 0.527 338 A N 0.255 122.913 122.820 -0.270 0.000 1.845 338 A HA 0.102 4.422 4.320 0.000 0.000 0.142 338 A C -0.994 176.500 177.584 -0.150 0.000 1.557 338 A CA -0.214 51.655 52.037 -0.280 0.000 2.797 338 A CB -0.467 18.260 19.000 -0.455 0.000 2.940 338 A HN 0.429 nan 8.150 nan 0.000 1.274 339 E N 2.101 122.225 120.200 -0.126 0.000 2.373 339 E HA 0.495 4.845 4.350 0.000 0.000 0.263 339 E C -0.080 176.492 176.600 -0.047 0.000 1.073 339 E CA -0.486 55.869 56.400 -0.075 0.000 0.894 339 E CB 0.582 30.247 29.700 -0.060 0.000 1.008 339 E HN 0.784 nan 8.360 nan 0.000 0.420 340 L N 0.314 121.515 121.223 -0.036 0.000 2.319 340 L HA 0.352 4.692 4.340 0.000 0.000 0.280 340 L C 0.372 177.234 176.870 -0.013 0.000 1.099 340 L CA -0.342 54.484 54.840 -0.022 0.000 0.828 340 L CB 1.324 43.370 42.059 -0.021 0.000 1.150 340 L HN 0.649 nan 8.230 nan 0.000 0.442 341 S N 1.809 117.507 115.700 -0.004 0.000 3.113 341 S HA 0.290 4.760 4.470 0.000 0.000 0.265 341 S C -1.543 173.060 174.600 0.005 0.000 1.079 341 S CA -0.038 58.163 58.200 0.002 0.000 0.892 341 S CB -0.364 62.842 63.200 0.009 0.000 0.880 341 S HN 0.900 nan 8.310 nan 0.000 0.444 342 P HA 0.490 nan 4.420 nan 0.000 0.276 342 P C 0.122 177.434 177.300 0.020 0.000 1.244 342 P CA -0.010 63.096 63.100 0.010 0.000 0.801 342 P CB 1.178 32.885 31.700 0.011 0.000 1.006 343 A N 0.564 123.400 122.820 0.027 0.000 2.239 343 A HA -0.039 4.281 4.320 0.000 0.000 0.209 343 A C 1.236 178.858 177.584 0.062 0.000 1.171 343 A CA 0.944 53.013 52.037 0.053 0.000 0.768 343 A CB -0.321 18.721 19.000 0.069 0.000 0.790 343 A HN 0.607 nan 8.150 nan 0.000 0.478 344 E N -1.379 118.847 120.200 0.044 0.000 4.156 344 E HA 0.265 4.615 4.350 0.000 0.000 0.223 344 E C 0.984 177.600 176.600 0.026 0.000 1.107 344 E CA 0.153 56.576 56.400 0.039 0.000 0.903 344 E CB -0.253 29.471 29.700 0.039 0.000 2.687 344 E HN 0.268 nan 8.360 nan 0.000 0.517 345 L N -1.899 119.336 121.223 0.021 0.000 2.902 345 L HA 0.498 4.838 4.340 0.000 0.000 0.254 345 L C 1.065 177.942 176.870 0.013 0.000 1.115 345 L CA 0.595 55.444 54.840 0.015 0.000 0.947 345 L CB -0.040 42.027 42.059 0.014 0.000 1.369 345 L HN 0.239 nan 8.230 nan 0.000 0.538 346 K N -1.054 119.355 120.400 0.014 0.000 3.056 346 K HA 0.194 4.514 4.320 0.000 0.000 0.231 346 K C -0.399 176.208 176.600 0.011 0.000 2.020 346 K CA -0.290 56.003 56.287 0.011 0.000 1.343 346 K CB 0.774 33.280 32.500 0.009 0.000 2.325 346 K HN -0.127 nan 8.250 nan 0.000 0.513 347 Q N 0.945 120.753 119.800 0.013 0.000 2.454 347 Q HA -0.170 4.170 4.340 0.000 0.000 0.341 347 Q C -0.458 175.546 176.000 0.008 0.000 1.437 347 Q CA 1.435 57.246 55.803 0.013 0.000 0.935 347 Q CB -1.439 27.308 28.738 0.016 0.000 1.164 347 Q HN 0.663 nan 8.270 nan 0.000 0.373 348 M N -2.727 116.878 119.600 0.007 0.000 4.045 348 M HA 0.253 4.733 4.480 0.000 0.000 0.498 348 M C -0.702 175.601 176.300 0.005 0.000 1.896 348 M CA -0.876 54.426 55.300 0.004 0.000 0.626 348 M CB 0.414 33.016 32.600 0.003 0.000 1.458 348 M HN -0.043 nan 8.290 nan 0.000 0.556 349 L N 2.344 123.570 121.223 0.006 0.000 2.852 349 L HA 0.079 4.419 4.340 0.000 0.000 0.281 349 L C 0.888 177.761 176.870 0.005 0.000 1.110 349 L CA 0.898 55.742 54.840 0.006 0.000 1.030 349 L CB -0.618 41.446 42.059 0.008 0.000 1.405 349 L HN 0.685 nan 8.230 nan 0.000 0.464 350 A N 4.076 126.898 122.820 0.005 0.000 2.039 350 A HA 0.593 4.913 4.320 0.000 0.000 0.205 350 A C 1.087 178.673 177.584 0.004 0.000 2.297 350 A CA 0.634 52.673 52.037 0.004 0.000 1.472 350 A CB 0.501 19.503 19.000 0.003 0.000 1.030 350 A HN 0.704 nan 8.150 nan 0.000 0.511 351 K N -4.116 116.286 120.400 0.004 0.000 1.705 351 K HA 0.372 4.692 4.320 0.000 0.000 0.115 351 K C 0.570 177.171 176.600 0.003 0.000 2.452 351 K CA 0.873 57.162 56.287 0.004 0.000 1.135 351 K CB -0.441 32.061 32.500 0.004 0.000 2.729 351 K HN 1.617 nan 8.250 nan 0.000 0.376 352 A N 1.170 123.992 122.820 0.003 0.000 3.495 352 A HA 0.181 4.501 4.320 0.000 0.000 0.132 352 A C -1.058 176.527 177.584 0.002 0.000 1.316 352 A CA 0.262 52.300 52.037 0.002 0.000 1.328 352 A CB -0.209 18.792 19.000 0.002 0.000 1.062 352 A HN 0.163 nan 8.150 nan 0.000 0.486 353 K N 0.994 121.395 120.400 0.002 0.000 4.789 353 K HA -0.178 4.142 4.320 0.000 0.000 0.290 353 K C 0.642 177.243 176.600 0.001 0.000 0.798 353 K CA 0.699 56.987 56.287 0.002 0.000 0.860 353 K CB -1.080 31.421 32.500 0.001 0.000 1.852 353 K HN 0.709 nan 8.250 nan 0.000 0.413 354 T N 0.308 114.863 114.554 0.001 0.000 2.951 354 T HA -0.130 4.220 4.350 0.000 0.000 0.268 354 T C 1.084 175.785 174.700 0.001 0.000 1.073 354 T CA 1.291 63.391 62.100 0.001 0.000 1.134 354 T CB 0.191 69.059 68.868 0.001 0.000 0.884 354 T HN 0.552 nan 8.240 nan 0.000 0.479 355 Q N 0.000 119.800 119.800 0.001 0.000 2.315 355 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 355 Q CA 0.000 55.803 55.803 0.000 0.000 1.022 355 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 355 Q HN 0.000 nan 8.270 nan 0.000 0.481