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 1zai_1_C DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGA DATA SEQUENCE AASESLFISN HAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.122 177.300 -0.296 0.000 1.155 1 P CA 0.000 63.028 63.100 -0.120 0.000 0.800 1 P CB 0.000 31.595 31.700 -0.175 0.000 0.726 2 H N 0.702 119.794 119.070 0.035 0.000 2.495 2 H HA 0.483 5.039 4.556 -0.000 0.000 0.348 2 H C -0.485 174.808 175.328 -0.059 0.000 1.113 2 H CA -0.407 55.628 56.048 -0.022 0.000 1.195 2 H CB 2.637 32.401 29.762 0.003 0.000 1.521 2 H HN -0.040 nan 8.280 nan 0.000 0.509 3 S N 2.049 117.703 115.700 -0.075 0.000 2.513 3 S HA 0.175 4.645 4.470 -0.000 0.000 0.276 3 S C -0.575 173.825 174.600 -0.333 0.000 1.254 3 S CA -0.476 57.641 58.200 -0.139 0.000 1.053 3 S CB -0.118 63.017 63.200 -0.107 0.000 0.958 3 S HN 0.596 nan 8.310 nan 0.000 0.491 4 H N 3.507 122.511 119.070 -0.111 0.000 2.423 4 H HA 0.350 4.906 4.556 0.001 0.000 0.237 4 H C -2.360 172.900 175.328 -0.114 0.000 1.391 4 H CA -1.321 54.673 56.048 -0.090 0.000 1.453 4 H CB 0.074 29.789 29.762 -0.078 0.000 1.484 4 H HN 0.533 nan 8.280 nan 0.000 0.505 5 P HA -0.159 nan 4.420 nan 0.000 0.252 5 P C 0.592 177.875 177.300 -0.029 0.000 1.126 5 P CA 0.402 63.472 63.100 -0.049 0.000 0.777 5 P CB 0.587 32.256 31.700 -0.052 0.000 0.711 6 A N 4.117 126.919 122.820 -0.029 0.000 2.016 6 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 6 A C 0.728 178.300 177.584 -0.021 0.000 1.162 6 A CA 0.998 53.035 52.037 -0.001 0.000 0.662 6 A CB -0.129 18.897 19.000 0.044 0.000 0.812 6 A HN 0.509 nan 8.150 nan 0.000 0.450 7 L N -0.399 120.789 121.223 -0.058 0.000 2.388 7 L HA 0.410 4.750 4.340 -0.000 0.000 0.264 7 L C 0.169 176.972 176.870 -0.112 0.000 0.998 7 L CA -0.842 53.940 54.840 -0.096 0.000 0.817 7 L CB 2.321 44.279 42.059 -0.168 0.000 1.338 7 L HN 0.203 nan 8.230 nan 0.000 0.414 8 T N -2.404 112.093 114.554 -0.096 0.000 2.847 8 T HA 0.334 4.684 4.350 -0.000 0.000 0.279 8 T C -2.101 172.531 174.700 -0.113 0.000 0.984 8 T CA -1.722 60.328 62.100 -0.084 0.000 0.988 8 T CB 1.498 70.333 68.868 -0.055 0.000 1.040 8 T HN 0.307 nan 8.240 nan 0.000 0.528 9 P HA -0.042 nan 4.420 nan 0.000 0.218 9 P C 1.182 178.438 177.300 -0.074 0.000 1.148 9 P CA 0.925 63.973 63.100 -0.088 0.000 0.822 9 P CB 0.073 31.741 31.700 -0.054 0.000 0.784 10 E N -0.538 119.629 120.200 -0.055 0.000 2.072 10 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 10 E C 2.140 178.718 176.600 -0.037 0.000 0.985 10 E CA 1.168 57.547 56.400 -0.035 0.000 0.801 10 E CB -0.834 28.851 29.700 -0.024 0.000 0.750 10 E HN 0.369 nan 8.360 nan 0.000 0.452 11 Q N 0.400 120.166 119.800 -0.057 0.000 2.084 11 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 11 Q C 2.024 177.979 176.000 -0.074 0.000 0.978 11 Q CA 1.213 56.984 55.803 -0.052 0.000 0.844 11 Q CB -0.097 28.604 28.738 -0.061 0.000 0.898 11 Q HN 0.176 nan 8.270 nan 0.000 0.426 12 K N 0.884 121.171 120.400 -0.188 0.000 2.026 12 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 12 K C 2.094 178.709 176.600 0.025 0.000 1.048 12 K CA 1.144 57.230 56.287 -0.334 0.000 0.929 12 K CB -0.112 31.996 32.500 -0.653 0.000 0.713 12 K HN 0.040 nan 8.250 nan 0.000 0.439 13 K N 1.591 121.997 120.400 0.010 0.000 2.063 13 K HA -0.254 4.066 4.320 -0.000 0.000 0.208 13 K C 2.141 178.786 176.600 0.075 0.000 1.048 13 K CA 1.851 58.172 56.287 0.056 0.000 0.928 13 K CB 0.000 32.510 32.500 0.017 0.000 0.713 13 K HN 0.172 nan 8.250 nan 0.000 0.442 14 E N 0.571 120.804 120.200 0.056 0.000 2.051 14 E HA -0.210 4.139 4.350 -0.000 0.000 0.192 14 E C 2.092 178.751 176.600 0.098 0.000 0.991 14 E CA 1.263 57.700 56.400 0.062 0.000 0.799 14 E CB -0.101 29.625 29.700 0.043 0.000 0.748 14 E HN 0.349 nan 8.360 nan 0.000 0.449 15 L N 0.459 121.763 121.223 0.136 0.000 2.056 15 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 15 L C 2.857 179.840 176.870 0.189 0.000 1.078 15 L CA 1.253 56.198 54.840 0.175 0.000 0.749 15 L CB -0.521 41.689 42.059 0.251 0.000 0.901 15 L HN 0.187 nan 8.230 nan 0.000 0.433 16 S N -0.287 115.571 115.700 0.264 0.000 2.368 16 S HA -0.206 4.264 4.470 -0.000 0.000 0.225 16 S C 1.668 176.423 174.600 0.259 0.000 1.030 16 S CA 1.639 59.992 58.200 0.254 0.000 0.999 16 S CB -0.229 63.135 63.200 0.272 0.000 0.844 16 S HN 0.389 nan 8.310 nan 0.000 0.459 17 D N 1.236 121.721 120.400 0.142 0.000 2.117 17 D HA -0.043 4.597 4.640 -0.000 0.000 0.197 17 D C 1.903 178.263 176.300 0.099 0.000 0.987 17 D CA 1.146 55.199 54.000 0.088 0.000 0.829 17 D CB -0.410 40.416 40.800 0.043 0.000 0.961 17 D HN 0.471 nan 8.370 nan 0.000 0.460 18 I N 1.158 121.781 120.570 0.088 0.000 2.142 18 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 18 I C 2.522 178.647 176.117 0.013 0.000 1.078 18 I CA 1.112 62.447 61.300 0.059 0.000 1.343 18 I CB -0.303 37.743 38.000 0.078 0.000 1.046 18 I HN -0.074 nan 8.210 nan 0.000 0.405 19 A N 0.266 123.093 122.820 0.013 0.000 1.908 19 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 19 A C 2.072 179.577 177.584 -0.132 0.000 1.181 19 A CA 2.060 54.040 52.037 -0.095 0.000 0.627 19 A CB -1.134 17.798 19.000 -0.112 0.000 0.818 19 A HN 0.459 nan 8.150 nan 0.000 0.445 20 H N -1.186 117.843 119.070 -0.069 0.000 2.389 20 H HA -0.005 4.551 4.556 -0.001 0.000 0.299 20 H C 2.323 177.606 175.328 -0.075 0.000 1.081 20 H CA 1.710 57.720 56.048 -0.064 0.000 1.345 20 H CB -0.053 29.687 29.762 -0.037 0.000 1.393 20 H HN 0.436 nan 8.280 nan 0.000 0.520 21 R N -0.001 120.529 120.500 0.049 0.000 2.096 21 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 21 R C 2.096 178.351 176.300 -0.075 0.000 1.127 21 R CA 1.289 57.386 56.100 -0.005 0.000 0.968 21 R CB -0.181 30.121 30.300 0.003 0.000 0.861 21 R HN 0.310 nan 8.270 nan 0.000 0.440 22 I N 0.185 120.669 120.570 -0.143 0.000 2.226 22 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 22 I C 1.532 177.498 176.117 -0.252 0.000 1.100 22 I CA 1.135 62.284 61.300 -0.252 0.000 1.374 22 I CB -0.034 37.704 38.000 -0.436 0.000 1.057 22 I HN 0.080 nan 8.210 nan 0.000 0.413 23 V N -1.458 118.325 119.914 -0.219 0.000 3.099 23 V HA 0.538 4.658 4.120 -0.000 0.000 0.356 23 V C 0.874 176.893 176.094 -0.126 0.000 1.364 23 V CA -0.739 61.435 62.300 -0.209 0.000 1.229 23 V CB -1.111 30.577 31.823 -0.225 0.000 1.227 23 V HN 0.166 nan 8.190 nan 0.000 0.493 24 A N 1.453 124.221 122.820 -0.086 0.000 2.507 24 A HA 0.445 4.765 4.320 -0.000 0.000 0.235 24 A C -1.934 175.628 177.584 -0.036 0.000 1.070 24 A CA -0.693 51.323 52.037 -0.034 0.000 0.768 24 A CB -0.720 18.268 19.000 -0.020 0.000 1.011 24 A HN 0.495 nan 8.150 nan 0.000 0.502 25 P HA 0.131 nan 4.420 nan 0.000 0.257 25 P C 1.021 178.321 177.300 0.001 0.000 1.162 25 P CA 2.257 65.356 63.100 -0.001 0.000 0.762 25 P CB 0.195 31.900 31.700 0.008 0.000 0.753 26 G N 2.245 111.052 108.800 0.012 0.000 2.179 26 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.260 26 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.260 26 G C 0.017 174.936 174.900 0.032 0.000 0.977 26 G CA -0.129 44.991 45.100 0.034 0.000 0.641 26 G HN 0.534 nan 8.290 nan 0.000 0.533 27 K N 0.320 120.696 120.400 -0.041 0.000 2.123 27 K HA 0.648 4.967 4.320 -0.000 0.000 0.259 27 K C 0.535 176.914 176.600 -0.368 0.000 0.960 27 K CA -0.128 56.088 56.287 -0.119 0.000 0.872 27 K CB 2.015 34.444 32.500 -0.118 0.000 1.079 27 K HN 0.323 nan 8.250 nan 0.000 0.440 28 G N 1.415 109.798 108.800 -0.696 0.000 3.086 28 G HA2 0.668 4.628 3.960 -0.000 0.000 0.282 28 G HA3 0.668 4.628 3.960 -0.000 0.000 0.282 28 G C -1.121 173.199 174.900 -0.966 0.000 1.343 28 G CA -0.796 43.298 45.100 -1.677 0.000 0.895 28 G HN 0.453 nan 8.290 nan 0.000 0.557 29 I N 0.374 120.423 120.570 -0.868 0.000 2.433 29 I HA 0.318 4.488 4.170 -0.000 0.000 0.292 29 I C -0.971 175.180 176.117 0.058 0.000 1.001 29 I CA -0.759 60.389 61.300 -0.253 0.000 1.119 29 I CB 2.160 40.047 38.000 -0.188 0.000 1.289 29 I HN 0.289 nan 8.210 nan 0.000 0.438 30 L N 6.918 128.229 121.223 0.146 0.000 2.260 30 L HA 0.594 4.934 4.340 -0.000 0.000 0.289 30 L C 0.122 177.071 176.870 0.132 0.000 1.057 30 L CA 0.022 54.985 54.840 0.205 0.000 0.811 30 L CB 0.916 43.078 42.059 0.171 0.000 1.184 30 L HN 0.670 nan 8.230 nan 0.000 0.429 31 A N 5.000 127.910 122.820 0.151 0.000 2.621 31 A HA 0.691 5.011 4.320 -0.000 0.000 0.329 31 A C 0.599 178.218 177.584 0.058 0.000 1.458 31 A CA 0.110 52.215 52.037 0.113 0.000 1.052 31 A CB -0.049 19.038 19.000 0.144 0.000 1.142 31 A HN 1.085 nan 8.150 nan 0.000 0.523 32 A N 2.648 125.469 122.820 0.002 0.000 2.630 32 A HA 0.312 4.632 4.320 -0.000 0.000 0.290 32 A C 0.619 178.195 177.584 -0.014 0.000 1.267 32 A CA 0.222 52.232 52.037 -0.046 0.000 0.950 32 A CB -0.090 18.809 19.000 -0.167 0.000 1.144 32 A HN 0.731 nan 8.150 nan 0.000 0.527 33 D N -0.129 120.285 120.400 0.023 0.000 2.370 33 D HA 0.038 4.678 4.640 -0.000 0.000 0.230 33 D C -0.588 175.729 176.300 0.027 0.000 1.143 33 D CA -0.129 53.912 54.000 0.068 0.000 0.834 33 D CB -0.081 40.758 40.800 0.066 0.000 0.944 33 D HN 0.326 nan 8.370 nan 0.000 0.504 34 E N 1.296 121.474 120.200 -0.037 0.000 2.493 34 E HA 0.075 4.424 4.350 -0.000 0.000 0.255 34 E C 0.646 176.996 176.600 -0.416 0.000 0.999 34 E CA -0.055 56.263 56.400 -0.136 0.000 0.934 34 E CB 0.604 30.262 29.700 -0.071 0.000 0.940 34 E HN 0.289 nan 8.360 nan 0.000 0.473 35 S N 1.919 117.279 115.700 -0.567 0.000 2.587 35 S HA 0.001 4.471 4.470 -0.000 0.000 0.260 35 S C 1.130 175.282 174.600 -0.746 0.000 1.353 35 S CA -0.255 57.255 58.200 -1.150 0.000 0.995 35 S CB 0.832 63.695 63.200 -0.561 0.000 0.912 35 S HN 0.532 nan 8.310 nan 0.000 0.568 36 T N 1.426 115.568 114.554 -0.685 0.000 2.721 36 T HA -0.082 4.267 4.350 -0.000 0.000 0.268 36 T C 1.957 176.566 174.700 -0.151 0.000 1.038 36 T CA 1.835 63.787 62.100 -0.247 0.000 1.145 36 T CB -1.156 67.679 68.868 -0.055 0.000 0.858 36 T HN 0.868 nan 8.240 nan 0.000 0.459 37 G N 0.619 109.328 108.800 -0.151 0.000 2.394 37 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.215 37 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.215 37 G C 1.883 176.728 174.900 -0.092 0.000 1.165 37 G CA 0.839 45.883 45.100 -0.094 0.000 0.784 37 G HN 0.505 nan 8.290 nan 0.000 0.535 38 S N 0.436 116.062 115.700 -0.124 0.000 2.368 38 S HA -0.084 4.385 4.470 -0.000 0.000 0.224 38 S C 2.172 176.729 174.600 -0.072 0.000 1.029 38 S CA 0.840 58.984 58.200 -0.092 0.000 0.988 38 S CB -0.189 62.949 63.200 -0.102 0.000 0.838 38 S HN 0.260 nan 8.310 nan 0.000 0.462 39 I N 2.191 122.706 120.570 -0.091 0.000 2.454 39 I HA -0.099 4.070 4.170 -0.000 0.000 0.254 39 I C 2.176 178.277 176.117 -0.028 0.000 1.156 39 I CA 0.635 61.910 61.300 -0.040 0.000 1.433 39 I CB -0.700 37.283 38.000 -0.028 0.000 1.082 39 I HN 0.199 nan 8.210 nan 0.000 0.432 40 A N 0.298 123.094 122.820 -0.039 0.000 1.883 40 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 40 A C 2.354 179.919 177.584 -0.031 0.000 1.186 40 A CA 1.945 53.965 52.037 -0.027 0.000 0.624 40 A CB -0.598 18.385 19.000 -0.029 0.000 0.822 40 A HN 0.461 nan 8.150 nan 0.000 0.444 41 K N -0.851 119.528 120.400 -0.035 0.000 2.057 41 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 41 K C 2.291 178.870 176.600 -0.035 0.000 1.049 41 K CA 1.183 57.451 56.287 -0.033 0.000 0.931 41 K CB -0.201 32.282 32.500 -0.029 0.000 0.714 41 K HN 0.258 nan 8.250 nan 0.000 0.440 42 R N 1.148 121.627 120.500 -0.035 0.000 2.080 42 R HA -0.106 4.234 4.340 -0.000 0.000 0.236 42 R C 2.370 178.628 176.300 -0.070 0.000 1.137 42 R CA 1.352 57.425 56.100 -0.045 0.000 0.943 42 R CB -1.066 29.212 30.300 -0.037 0.000 0.846 42 R HN 0.269 nan 8.270 nan 0.000 0.431 43 L N 0.814 121.999 121.223 -0.063 0.000 2.201 43 L HA -0.150 4.189 4.340 -0.000 0.000 0.212 43 L C 2.638 179.457 176.870 -0.085 0.000 1.105 43 L CA 1.076 55.870 54.840 -0.076 0.000 0.775 43 L CB -0.520 41.521 42.059 -0.030 0.000 0.913 43 L HN 0.136 nan 8.230 nan 0.000 0.440 44 Q N 0.907 120.670 119.800 -0.061 0.000 2.124 44 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 44 Q C 2.389 178.350 176.000 -0.064 0.000 0.977 44 Q CA 2.125 57.893 55.803 -0.057 0.000 0.850 44 Q CB -0.249 28.463 28.738 -0.042 0.000 0.901 44 Q HN 0.518 nan 8.270 nan 0.000 0.429 45 S N 0.041 115.705 115.700 -0.061 0.000 2.419 45 S HA -0.153 4.317 4.470 -0.000 0.000 0.235 45 S C 1.476 176.033 174.600 -0.072 0.000 1.019 45 S CA 1.153 59.319 58.200 -0.057 0.000 0.982 45 S CB -0.681 62.492 63.200 -0.046 0.000 0.789 45 S HN 0.615 nan 8.310 nan 0.000 0.490 46 I N -3.151 117.357 120.570 -0.103 0.000 3.762 46 I HA 0.598 4.768 4.170 -0.000 0.000 0.333 46 I C 0.909 176.928 176.117 -0.164 0.000 1.566 46 I CA -0.282 60.935 61.300 -0.137 0.000 1.129 46 I CB -0.323 37.568 38.000 -0.183 0.000 1.218 46 I HN 0.226 nan 8.210 nan 0.000 0.456 47 G N 2.046 110.771 108.800 -0.125 0.000 2.390 47 G HA2 -0.245 3.714 3.960 -0.000 0.000 0.299 47 G HA3 -0.245 3.714 3.960 -0.000 0.000 0.299 47 G C 0.006 174.814 174.900 -0.153 0.000 1.002 47 G CA 0.836 45.864 45.100 -0.119 0.000 0.979 47 G HN 0.536 nan 8.290 nan 0.000 0.513 48 T N -0.244 114.207 114.554 -0.172 0.000 2.797 48 T HA 0.455 4.805 4.350 -0.000 0.000 0.279 48 T C 0.222 174.857 174.700 -0.108 0.000 0.991 48 T CA -0.481 61.500 62.100 -0.198 0.000 0.979 48 T CB 2.002 70.671 68.868 -0.332 0.000 0.943 48 T HN 0.458 nan 8.240 nan 0.000 0.444 49 E N 2.522 122.674 120.200 -0.080 0.000 2.415 49 E HA -0.029 4.321 4.350 -0.000 0.000 0.263 49 E C 0.056 176.656 176.600 -0.000 0.000 0.995 49 E CA -0.285 56.093 56.400 -0.035 0.000 0.915 49 E CB 0.353 30.038 29.700 -0.026 0.000 0.951 49 E HN 0.448 nan 8.360 nan 0.000 0.449 50 N N 3.742 122.448 118.700 0.009 0.000 2.895 50 N HA 0.023 4.763 4.740 -0.000 0.000 0.277 50 N C -1.293 174.250 175.510 0.054 0.000 1.185 50 N CA -0.107 52.965 53.050 0.036 0.000 1.106 50 N CB 0.198 38.697 38.487 0.020 0.000 1.422 50 N HN 0.447 nan 8.380 nan 0.000 0.521 51 T N -1.591 113.009 114.554 0.077 0.000 2.952 51 T HA 0.268 4.618 4.350 -0.000 0.000 0.286 51 T C 0.924 175.696 174.700 0.120 0.000 1.024 51 T CA -0.815 61.335 62.100 0.084 0.000 1.029 51 T CB 1.651 70.564 68.868 0.074 0.000 1.094 51 T HN 0.339 nan 8.240 nan 0.000 0.515 52 E N -0.090 120.180 120.200 0.117 0.000 2.153 52 E HA -0.201 4.148 4.350 -0.000 0.000 0.194 52 E C 1.704 178.405 176.600 0.168 0.000 0.988 52 E CA 1.189 57.675 56.400 0.144 0.000 0.811 52 E CB 0.069 29.846 29.700 0.129 0.000 0.746 52 E HN 0.777 nan 8.360 nan 0.000 0.466 53 E N 0.879 121.172 120.200 0.155 0.000 2.107 53 E HA -0.139 4.211 4.350 -0.000 0.000 0.191 53 E C 1.658 178.411 176.600 0.256 0.000 0.982 53 E CA 1.269 57.778 56.400 0.182 0.000 0.809 53 E CB -0.132 29.650 29.700 0.136 0.000 0.756 53 E HN 0.194 nan 8.360 nan 0.000 0.459 54 N N 0.358 119.209 118.700 0.251 0.000 2.244 54 N HA -0.074 4.666 4.740 -0.000 0.000 0.183 54 N C 1.726 177.491 175.510 0.426 0.000 1.016 54 N CA 0.888 54.166 53.050 0.379 0.000 0.866 54 N CB -0.161 38.510 38.487 0.307 0.000 0.980 54 N HN 0.210 nan 8.380 nan 0.000 0.430 55 R N 0.730 121.413 120.500 0.305 0.000 2.075 55 R HA 0.020 4.360 4.340 -0.000 0.000 0.232 55 R C 2.271 178.720 176.300 0.249 0.000 1.126 55 R CA 0.680 56.946 56.100 0.278 0.000 0.963 55 R CB -0.171 30.259 30.300 0.216 0.000 0.858 55 R HN 0.202 nan 8.270 nan 0.000 0.435 56 R N 0.232 120.892 120.500 0.267 0.000 2.081 56 R HA -0.152 4.187 4.340 -0.000 0.000 0.235 56 R C 2.084 178.536 176.300 0.254 0.000 1.131 56 R CA 1.454 57.735 56.100 0.301 0.000 0.960 56 R CB -0.291 30.182 30.300 0.288 0.000 0.856 56 R HN 0.142 nan 8.270 nan 0.000 0.436 57 F N 0.317 120.338 119.950 0.117 0.000 2.134 57 F HA -0.255 4.272 4.527 -0.001 0.000 0.299 57 F C 2.078 177.756 175.800 -0.204 0.000 1.097 57 F CA 1.590 59.602 58.000 0.019 0.000 1.264 57 F CB -0.473 38.588 39.000 0.101 0.000 1.001 57 F HN 0.085 nan 8.300 nan 0.000 0.479 58 Y N 1.072 121.214 120.300 -0.263 0.000 2.163 58 Y HA -0.169 4.381 4.550 -0.001 0.000 0.288 58 Y C 2.465 178.084 175.900 -0.470 0.000 1.136 58 Y CA 1.719 59.455 58.100 -0.608 0.000 1.147 58 Y CB -0.705 37.523 38.460 -0.388 0.000 0.987 58 Y HN -0.130 nan 8.280 nan 0.000 0.509 59 R N 0.599 120.809 120.500 -0.483 0.000 2.081 59 R HA -0.184 4.155 4.340 -0.000 0.000 0.235 59 R C 2.437 178.262 176.300 -0.791 0.000 1.131 59 R CA 1.753 57.444 56.100 -0.682 0.000 0.960 59 R CB -0.962 29.021 30.300 -0.528 0.000 0.856 59 R HN 0.632 nan 8.270 nan 0.000 0.436 60 Q N 0.343 119.786 119.800 -0.595 0.000 2.096 60 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 60 Q C 2.010 177.716 176.000 -0.490 0.000 0.982 60 Q CA 1.713 57.262 55.803 -0.422 0.000 0.850 60 Q CB -0.259 28.411 28.738 -0.112 0.000 0.901 60 Q HN 0.446 nan 8.270 nan 0.000 0.422 61 L N 0.239 121.076 121.223 -0.644 0.000 2.013 61 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 61 L C 2.192 178.772 176.870 -0.483 0.000 1.073 61 L CA 1.406 55.894 54.840 -0.587 0.000 0.753 61 L CB -0.191 41.461 42.059 -0.679 0.000 0.890 61 L HN 0.366 nan 8.230 nan 0.000 0.432 62 L N -0.737 120.087 121.223 -0.664 0.000 2.044 62 L HA -0.209 4.131 4.340 -0.000 0.000 0.205 62 L C 2.531 179.093 176.870 -0.512 0.000 1.075 62 L CA 1.059 55.441 54.840 -0.764 0.000 0.747 62 L CB -0.509 40.954 42.059 -0.994 0.000 0.903 62 L HN 0.307 nan 8.230 nan 0.000 0.435 63 L N -0.358 120.580 121.223 -0.475 0.000 2.141 63 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 63 L C 2.231 179.011 176.870 -0.150 0.000 1.094 63 L CA 1.651 56.307 54.840 -0.307 0.000 0.763 63 L CB -0.917 40.888 42.059 -0.424 0.000 0.908 63 L HN 0.439 nan 8.230 nan 0.000 0.437 64 T N -2.559 111.902 114.554 -0.155 0.000 3.235 64 T HA 0.456 4.806 4.350 -0.000 0.000 0.251 64 T C 0.720 175.396 174.700 -0.040 0.000 1.060 64 T CA -0.071 61.985 62.100 -0.072 0.000 0.949 64 T CB -0.166 68.659 68.868 -0.071 0.000 1.020 64 T HN 0.190 nan 8.240 nan 0.000 0.564 65 A N 2.475 125.293 122.820 -0.005 0.000 2.492 65 A HA 0.396 4.716 4.320 -0.000 0.000 0.236 65 A C 0.556 178.164 177.584 0.039 0.000 1.078 65 A CA -0.293 51.781 52.037 0.062 0.000 0.773 65 A CB -0.295 18.847 19.000 0.237 0.000 1.023 65 A HN 0.791 nan 8.150 nan 0.000 0.504 66 D N 0.158 120.574 120.400 0.026 0.000 2.362 66 D HA 0.076 4.716 4.640 -0.000 0.000 0.238 66 D C 0.021 176.327 176.300 0.010 0.000 1.212 66 D CA 0.037 54.045 54.000 0.013 0.000 0.902 66 D CB 0.337 41.142 40.800 0.009 0.000 1.180 66 D HN 0.413 nan 8.370 nan 0.000 0.445 67 D N -0.379 120.025 120.400 0.007 0.000 2.393 67 D HA -0.138 4.502 4.640 -0.000 0.000 0.220 67 D C 1.660 177.959 176.300 -0.002 0.000 0.974 67 D CA 0.658 54.661 54.000 0.005 0.000 0.931 67 D CB -0.091 40.713 40.800 0.006 0.000 0.889 67 D HN 0.409 nan 8.370 nan 0.000 0.512 68 R N -0.074 120.420 120.500 -0.010 0.000 2.148 68 R HA -0.072 4.268 4.340 -0.000 0.000 0.227 68 R C 2.190 178.470 176.300 -0.034 0.000 1.103 68 R CA 0.924 57.011 56.100 -0.021 0.000 0.983 68 R CB -0.074 30.208 30.300 -0.030 0.000 0.874 68 R HN 0.271 nan 8.270 nan 0.000 0.451 69 V N -1.404 118.486 119.914 -0.041 0.000 3.041 69 V HA -0.051 4.069 4.120 -0.000 0.000 0.260 69 V C 1.243 177.336 176.094 -0.002 0.000 1.105 69 V CA 1.153 63.422 62.300 -0.052 0.000 1.125 69 V CB -0.400 31.383 31.823 -0.067 0.000 0.730 69 V HN 0.086 nan 8.190 nan 0.000 0.479 70 N N 2.462 121.166 118.700 0.007 0.000 2.037 70 N HA -0.104 4.636 4.740 -0.000 0.000 0.196 70 N C -0.379 175.138 175.510 0.011 0.000 1.034 70 N CA 2.537 55.595 53.050 0.014 0.000 0.861 70 N CB -1.743 36.750 38.487 0.010 0.000 1.039 70 N HN 0.517 nan 8.380 nan 0.000 0.427 71 P HA 0.156 nan 4.420 nan 0.000 0.245 71 P C 0.359 177.670 177.300 0.018 0.000 1.212 71 P CA 0.660 63.766 63.100 0.009 0.000 0.774 71 P CB 0.025 31.730 31.700 0.007 0.000 0.999 72 C N -0.672 118.644 119.300 0.028 0.000 2.611 72 C HA 0.243 4.703 4.460 -0.000 0.000 0.282 72 C C 1.153 176.203 174.990 0.100 0.000 1.321 72 C CA -0.090 58.973 59.018 0.075 0.000 1.747 72 C CB -0.295 27.476 27.740 0.052 0.000 2.124 72 C HN 0.087 nan 8.230 nan 0.000 0.531 73 I N 2.197 122.801 120.570 0.056 0.000 2.330 73 I HA 0.271 4.441 4.170 -0.000 0.000 0.286 73 I C 1.311 177.415 176.117 -0.021 0.000 1.025 73 I CA 0.190 61.512 61.300 0.038 0.000 1.197 73 I CB 0.238 38.294 38.000 0.094 0.000 1.358 73 I HN 0.264 nan 8.210 nan 0.000 0.467 74 G N 4.560 113.301 108.800 -0.099 0.000 2.683 74 G HA2 0.349 4.309 3.960 -0.000 0.000 0.213 74 G HA3 0.349 4.309 3.960 -0.000 0.000 0.213 74 G C 0.615 175.458 174.900 -0.096 0.000 1.142 74 G CA 0.296 45.331 45.100 -0.108 0.000 0.793 74 G HN 0.722 nan 8.290 nan 0.000 0.534 75 G N -1.405 107.346 108.800 -0.081 0.000 2.703 75 G HA2 0.479 4.439 3.960 -0.000 0.000 0.294 75 G HA3 0.479 4.439 3.960 -0.000 0.000 0.294 75 G C -2.104 172.884 174.900 0.146 0.000 1.451 75 G CA -0.391 44.733 45.100 0.039 0.000 0.869 75 G HN 0.354 nan 8.290 nan 0.000 0.516 76 V N 1.623 121.695 119.914 0.263 0.000 2.525 76 V HA 0.440 4.560 4.120 -0.000 0.000 0.299 76 V C -0.163 175.993 176.094 0.104 0.000 1.034 76 V CA -0.593 61.792 62.300 0.142 0.000 0.863 76 V CB 1.550 33.384 31.823 0.018 0.000 0.999 76 V HN 0.679 nan 8.190 nan 0.000 0.423 77 I N 5.815 126.438 120.570 0.088 0.000 2.342 77 I HA 0.451 4.621 4.170 -0.000 0.000 0.291 77 I C -0.382 175.683 176.117 -0.088 0.000 1.010 77 I CA -0.164 61.107 61.300 -0.048 0.000 1.308 77 I CB 0.930 38.967 38.000 0.061 0.000 1.400 77 I HN 0.343 nan 8.210 nan 0.000 0.488 78 L N 5.396 126.521 121.223 -0.162 0.000 2.319 78 L HA 0.532 4.871 4.340 -0.000 0.000 0.267 78 L C -0.521 176.324 176.870 -0.041 0.000 1.011 78 L CA -0.807 53.968 54.840 -0.108 0.000 0.818 78 L CB 2.062 44.020 42.059 -0.168 0.000 1.316 78 L HN 0.397 nan 8.230 nan 0.000 0.432 79 F N -0.215 119.674 119.950 -0.103 0.000 2.377 79 F HA 0.247 4.774 4.527 -0.000 0.000 0.328 79 F C 1.437 177.232 175.800 -0.007 0.000 1.094 79 F CA -0.098 57.878 58.000 -0.041 0.000 1.093 79 F CB 0.866 39.871 39.000 0.009 0.000 1.214 79 F HN 0.546 nan 8.300 nan 0.000 0.518 80 H N 1.900 120.439 119.070 -0.884 0.000 2.272 80 H HA -0.266 4.290 4.556 -0.000 0.000 0.289 80 H C 2.171 177.395 175.328 -0.172 0.000 1.100 80 H CA 2.722 58.471 56.048 -0.499 0.000 1.209 80 H CB -0.135 29.323 29.762 -0.508 0.000 1.348 80 H HN 0.837 nan 8.280 nan 0.000 0.481 81 E N -0.988 119.199 120.200 -0.021 0.000 2.065 81 E HA -0.238 4.112 4.350 -0.000 0.000 0.201 81 E C 2.028 178.741 176.600 0.187 0.000 1.016 81 E CA 2.256 58.793 56.400 0.229 0.000 0.818 81 E CB -0.170 29.750 29.700 0.366 0.000 0.749 81 E HN 0.634 nan 8.360 nan 0.000 0.453 82 T N 1.469 116.127 114.554 0.174 0.000 2.833 82 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 82 T C 1.776 176.537 174.700 0.102 0.000 1.054 82 T CA 1.051 63.264 62.100 0.188 0.000 1.135 82 T CB -0.277 68.654 68.868 0.104 0.000 0.869 82 T HN 0.143 nan 8.240 nan 0.000 0.466 83 L N 0.293 121.421 121.223 -0.158 0.000 2.187 83 L HA -0.053 4.286 4.340 -0.000 0.000 0.213 83 L C 1.028 177.567 176.870 -0.552 0.000 1.100 83 L CA 1.629 56.214 54.840 -0.425 0.000 0.765 83 L CB -0.516 41.094 42.059 -0.748 0.000 0.904 83 L HN 0.300 nan 8.230 nan 0.000 0.437 84 Y N -1.058 119.208 120.300 -0.057 0.000 2.607 84 Y HA 0.354 4.904 4.550 -0.000 0.000 0.266 84 Y C 0.766 176.631 175.900 -0.059 0.000 1.178 84 Y CA -0.637 57.427 58.100 -0.060 0.000 1.226 84 Y CB -0.200 38.214 38.460 -0.077 0.000 1.144 84 Y HN 0.247 nan 8.280 nan 0.000 0.528 85 Q N 0.473 120.285 119.800 0.019 0.000 2.195 85 Q HA 0.509 4.848 4.340 -0.000 0.000 0.250 85 Q C -0.552 175.078 176.000 -0.617 0.000 0.988 85 Q CA -0.886 54.821 55.803 -0.159 0.000 0.911 85 Q CB 1.876 30.630 28.738 0.026 0.000 1.258 85 Q HN 0.142 nan 8.270 nan 0.000 0.475 86 K N -0.052 119.926 120.400 -0.703 0.000 2.385 86 K HA 0.663 4.983 4.320 -0.000 0.000 0.248 86 K C -0.960 175.147 176.600 -0.822 0.000 0.955 86 K CA -0.713 55.127 56.287 -0.744 0.000 0.816 86 K CB 1.908 34.218 32.500 -0.317 0.000 1.250 86 K HN 0.639 nan 8.250 nan 0.000 0.434 87 A N 0.762 123.244 122.820 -0.563 0.000 2.280 87 A HA 0.073 4.393 4.320 -0.000 0.000 0.268 87 A C 0.445 177.971 177.584 -0.097 0.000 1.111 87 A CA -0.091 51.841 52.037 -0.175 0.000 0.814 87 A CB 0.035 19.043 19.000 0.014 0.000 1.093 87 A HN 0.839 nan 8.150 nan 0.000 0.498 88 D N 0.145 120.537 120.400 -0.013 0.000 2.221 88 D HA -0.147 4.493 4.640 -0.000 0.000 0.204 88 D C 0.850 177.148 176.300 -0.005 0.000 0.982 88 D CA 1.734 55.739 54.000 0.009 0.000 0.857 88 D CB -0.188 40.637 40.800 0.042 0.000 0.934 88 D HN 0.716 nan 8.370 nan 0.000 0.475 89 D N -0.801 119.592 120.400 -0.012 0.000 2.336 89 D HA 0.075 4.715 4.640 -0.000 0.000 0.229 89 D C 1.543 177.827 176.300 -0.027 0.000 1.061 89 D CA 0.753 54.746 54.000 -0.011 0.000 0.875 89 D CB -0.181 40.616 40.800 -0.004 0.000 0.904 89 D HN 0.222 nan 8.370 nan 0.000 0.525 90 G N 0.351 109.121 108.800 -0.051 0.000 2.176 90 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.253 90 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.253 90 G C 0.267 175.119 174.900 -0.080 0.000 0.979 90 G CA -0.104 44.958 45.100 -0.063 0.000 0.641 90 G HN 0.455 nan 8.290 nan 0.000 0.530 91 R N 1.152 121.605 120.500 -0.077 0.000 2.389 91 R HA 0.380 4.719 4.340 -0.000 0.000 0.295 91 R C -2.451 173.772 176.300 -0.129 0.000 1.075 91 R CA -1.584 54.475 56.100 -0.069 0.000 1.005 91 R CB 0.560 30.843 30.300 -0.028 0.000 0.987 91 R HN 0.131 nan 8.270 nan 0.000 0.452 92 P HA -0.060 nan 4.420 nan 0.000 0.268 92 P C 0.192 177.453 177.300 -0.065 0.000 1.205 92 P CA 0.088 63.103 63.100 -0.142 0.000 0.771 92 P CB 0.349 32.008 31.700 -0.069 0.000 0.858 93 F N 3.721 123.627 119.950 -0.073 0.000 2.154 93 F HA -0.115 4.412 4.527 -0.001 0.000 0.301 93 F C -0.510 175.234 175.800 -0.095 0.000 1.087 93 F CA 1.669 59.615 58.000 -0.090 0.000 1.274 93 F CB -2.656 36.279 39.000 -0.108 0.000 1.009 93 F HN 0.439 nan 8.300 nan 0.000 0.485 94 P HA -0.203 nan 4.420 nan 0.000 0.216 94 P C 1.722 179.030 177.300 0.013 0.000 1.150 94 P CA 1.607 64.707 63.100 -0.001 0.000 0.837 94 P CB -0.154 31.509 31.700 -0.061 0.000 0.786 95 Q N -0.248 119.562 119.800 0.017 0.000 2.079 95 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 95 Q C 1.886 177.902 176.000 0.028 0.000 0.974 95 Q CA 1.383 57.195 55.803 0.015 0.000 0.840 95 Q CB -0.425 28.316 28.738 0.005 0.000 0.898 95 Q HN 0.015 nan 8.270 nan 0.000 0.430 96 V N 1.129 121.075 119.914 0.053 0.000 2.287 96 V HA -0.307 3.812 4.120 -0.000 0.000 0.248 96 V C 2.297 178.412 176.094 0.035 0.000 1.053 96 V CA 1.823 64.159 62.300 0.059 0.000 1.027 96 V CB -0.510 31.386 31.823 0.122 0.000 0.646 96 V HN 0.394 nan 8.190 nan 0.000 0.447 97 I N -0.424 120.164 120.570 0.030 0.000 2.179 97 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 97 I C 2.567 178.697 176.117 0.021 0.000 1.088 97 I CA 1.764 63.072 61.300 0.013 0.000 1.357 97 I CB -0.456 37.544 38.000 -0.000 0.000 1.051 97 I HN 0.265 nan 8.210 nan 0.000 0.409 98 K N 0.650 121.062 120.400 0.021 0.000 2.097 98 K HA -0.147 4.173 4.320 -0.000 0.000 0.206 98 K C 2.224 178.836 176.600 0.019 0.000 1.049 98 K CA 1.803 58.103 56.287 0.022 0.000 0.933 98 K CB -0.279 32.232 32.500 0.019 0.000 0.717 98 K HN 0.411 nan 8.250 nan 0.000 0.442 99 S N 1.252 116.963 115.700 0.018 0.000 2.442 99 S HA -0.100 4.370 4.470 -0.000 0.000 0.236 99 S C 1.462 176.071 174.600 0.015 0.000 1.007 99 S CA 0.953 59.162 58.200 0.016 0.000 0.965 99 S CB -0.084 63.125 63.200 0.015 0.000 0.773 99 S HN 0.222 nan 8.310 nan 0.000 0.504 100 K N 0.631 121.041 120.400 0.017 0.000 2.410 100 K HA 0.336 4.656 4.320 -0.000 0.000 0.200 100 K C 1.094 177.704 176.600 0.017 0.000 1.023 100 K CA 0.314 56.612 56.287 0.018 0.000 1.149 100 K CB 0.129 32.641 32.500 0.021 0.000 0.859 100 K HN 0.510 nan 8.250 nan 0.000 0.514 101 G N 0.977 109.786 108.800 0.017 0.000 2.157 101 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.248 101 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.248 101 G C 0.307 175.217 174.900 0.016 0.000 0.979 101 G CA -0.169 44.940 45.100 0.014 0.000 0.650 101 G HN 0.482 nan 8.290 nan 0.000 0.529 102 G N -0.985 107.829 108.800 0.024 0.000 2.412 102 G HA2 0.676 4.636 3.960 -0.000 0.000 0.318 102 G HA3 0.676 4.636 3.960 -0.000 0.000 0.318 102 G C -0.069 174.866 174.900 0.057 0.000 1.146 102 G CA -0.044 45.077 45.100 0.034 0.000 0.882 102 G HN 0.846 nan 8.290 nan 0.000 0.501 103 V N 0.760 120.729 119.914 0.091 0.000 2.567 103 V HA 0.275 4.395 4.120 -0.000 0.000 0.289 103 V C 0.305 176.562 176.094 0.272 0.000 1.049 103 V CA -0.578 61.820 62.300 0.164 0.000 0.969 103 V CB 1.625 33.551 31.823 0.172 0.000 0.995 103 V HN 0.470 nan 8.190 nan 0.000 0.471 104 V N 3.585 123.590 119.914 0.152 0.000 2.465 104 V HA 0.687 4.806 4.120 -0.000 0.000 0.279 104 V C 0.742 176.618 176.094 -0.362 0.000 1.045 104 V CA 0.029 62.312 62.300 -0.028 0.000 0.938 104 V CB 1.188 32.959 31.823 -0.086 0.000 0.986 104 V HN 1.015 nan 8.190 nan 0.000 0.467 105 G N 3.552 111.853 108.800 -0.833 0.000 2.473 105 G HA2 0.734 4.693 3.960 -0.000 0.000 0.321 105 G HA3 0.734 4.693 3.960 -0.000 0.000 0.321 105 G C -1.594 172.823 174.900 -0.805 0.000 1.200 105 G CA -0.562 43.502 45.100 -1.727 0.000 0.963 105 G HN 0.596 nan 8.290 nan 0.000 0.483 106 I N 0.166 120.340 120.570 -0.660 0.000 2.499 106 I HA 0.431 4.601 4.170 -0.000 0.000 0.288 106 I C -0.269 175.672 176.117 -0.294 0.000 1.048 106 I CA -1.191 59.810 61.300 -0.498 0.000 1.062 106 I CB 1.964 39.507 38.000 -0.761 0.000 1.238 106 I HN 0.335 nan 8.210 nan 0.000 0.426 107 K N 6.482 126.777 120.400 -0.175 0.000 2.322 107 K HA 0.314 4.634 4.320 -0.000 0.000 0.283 107 K C 0.288 176.877 176.600 -0.020 0.000 1.042 107 K CA 0.109 56.375 56.287 -0.035 0.000 0.958 107 K CB 1.114 33.641 32.500 0.044 0.000 0.984 107 K HN 0.628 nan 8.250 nan 0.000 0.473 108 V N -0.022 119.931 119.914 0.066 0.000 3.477 108 V HA 0.094 4.213 4.120 -0.000 0.000 0.297 108 V C 0.219 176.344 176.094 0.051 0.000 1.433 108 V CA -0.047 62.346 62.300 0.157 0.000 1.052 108 V CB -0.436 31.602 31.823 0.359 0.000 0.895 108 V HN 0.784 nan 8.190 nan 0.000 0.438 109 D N 0.757 121.017 120.400 -0.234 0.000 2.360 109 D HA 0.213 4.853 4.640 -0.000 0.000 0.242 109 D C 0.247 176.306 176.300 -0.402 0.000 1.184 109 D CA -0.294 53.239 54.000 -0.779 0.000 0.930 109 D CB 0.710 40.656 40.800 -1.423 0.000 1.161 109 D HN 0.236 nan 8.370 nan 0.000 0.447 110 K N 0.709 120.856 120.400 -0.422 0.000 2.861 110 K HA 0.425 4.745 4.320 -0.000 0.000 0.210 110 K C 0.195 176.683 176.600 -0.187 0.000 1.112 110 K CA -0.305 55.868 56.287 -0.191 0.000 1.076 110 K CB 0.511 32.950 32.500 -0.102 0.000 0.853 110 K HN 0.748 nan 8.250 nan 0.000 0.463 111 G N 0.773 109.418 108.800 -0.258 0.000 2.795 111 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.664 111 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.664 111 G C -0.223 174.567 174.900 -0.183 0.000 1.381 111 G CA -0.518 44.466 45.100 -0.192 0.000 0.853 111 G HN 0.199 nan 8.290 nan 0.000 0.545 112 V N -1.828 118.013 119.914 -0.122 0.000 2.904 112 V HA 0.891 5.010 4.120 -0.000 0.000 0.305 112 V C 0.999 177.064 176.094 -0.048 0.000 1.067 112 V CA 0.099 62.352 62.300 -0.079 0.000 1.044 112 V CB 1.195 32.984 31.823 -0.056 0.000 1.050 112 V HN 2.274 nan 8.190 nan 0.000 0.475 113 V N -0.955 118.945 119.914 -0.024 0.000 2.925 113 V HA 0.738 4.857 4.120 -0.000 0.000 0.311 113 V C -2.797 173.298 176.094 0.001 0.000 1.104 113 V CA -2.190 60.104 62.300 -0.009 0.000 0.954 113 V CB 1.852 33.675 31.823 -0.000 0.000 1.022 113 V HN 0.890 nan 8.190 nan 0.000 0.427 114 P HA 0.327 nan 4.420 nan 0.000 0.275 114 P C -0.765 176.543 177.300 0.014 0.000 1.227 114 P CA -0.126 62.979 63.100 0.008 0.000 0.781 114 P CB 1.202 32.906 31.700 0.006 0.000 0.906 115 L N 2.674 123.907 121.223 0.016 0.000 2.261 115 L HA 0.371 4.711 4.340 -0.000 0.000 0.289 115 L C 1.046 177.927 176.870 0.019 0.000 1.059 115 L CA -0.796 54.056 54.840 0.020 0.000 0.816 115 L CB 0.861 42.934 42.059 0.022 0.000 1.191 115 L HN 0.433 nan 8.230 nan 0.000 0.431 116 A N 2.698 125.529 122.820 0.018 0.000 2.498 116 A HA 0.438 4.758 4.320 -0.000 0.000 0.239 116 A C 1.265 178.860 177.584 0.018 0.000 1.068 116 A CA 0.655 52.702 52.037 0.017 0.000 0.766 116 A CB 0.090 19.099 19.000 0.015 0.000 1.003 116 A HN 1.126 nan 8.150 nan 0.000 0.497 117 G N 0.960 109.772 108.800 0.019 0.000 2.159 117 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.256 117 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.256 117 G C 0.456 175.372 174.900 0.026 0.000 0.977 117 G CA 1.271 46.384 45.100 0.021 0.000 0.652 117 G HN 2.264 nan 8.290 nan 0.000 0.531 118 T N -2.660 111.911 114.554 0.029 0.000 2.940 118 T HA 0.610 4.959 4.350 -0.000 0.000 0.288 118 T C -0.036 174.687 174.700 0.039 0.000 1.045 118 T CA -0.212 61.910 62.100 0.036 0.000 1.018 118 T CB 1.930 70.816 68.868 0.031 0.000 1.151 118 T HN 0.264 nan 8.240 nan 0.000 0.529 119 N N 0.340 119.069 118.700 0.049 0.000 2.968 119 N HA 0.355 5.095 4.740 -0.000 0.000 0.271 119 N C 1.246 176.768 175.510 0.020 0.000 1.174 119 N CA 0.728 53.801 53.050 0.038 0.000 1.096 119 N CB -1.012 37.503 38.487 0.047 0.000 1.403 119 N HN 1.217 nan 8.380 nan 0.000 0.522 120 G N 1.131 109.941 108.800 0.017 0.000 2.198 120 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.260 120 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.260 120 G C -0.129 174.777 174.900 0.010 0.000 1.025 120 G CA 0.195 45.301 45.100 0.010 0.000 0.769 120 G HN 0.588 nan 8.290 nan 0.000 0.507 121 E N 0.024 120.233 120.200 0.015 0.000 2.283 121 E HA 0.633 4.983 4.350 -0.000 0.000 0.267 121 E C 0.716 177.323 176.600 0.013 0.000 1.045 121 E CA 0.166 56.574 56.400 0.014 0.000 0.884 121 E CB 1.093 30.805 29.700 0.020 0.000 1.106 121 E HN 0.449 nan 8.360 nan 0.000 0.408 122 T N -1.890 112.671 114.554 0.012 0.000 2.887 122 T HA 0.562 4.912 4.350 -0.000 0.000 0.292 122 T C -0.218 174.495 174.700 0.022 0.000 1.087 122 T CA -0.771 61.337 62.100 0.012 0.000 1.009 122 T CB 1.986 70.854 68.868 0.001 0.000 1.203 122 T HN 0.385 nan 8.240 nan 0.000 0.518 123 T N -0.662 113.909 114.554 0.030 0.000 2.742 123 T HA 0.720 5.070 4.350 -0.000 0.000 0.282 123 T C -1.088 173.644 174.700 0.053 0.000 1.025 123 T CA -0.434 61.700 62.100 0.057 0.000 1.020 123 T CB 1.675 70.584 68.868 0.069 0.000 1.317 123 T HN 0.866 nan 8.240 nan 0.000 0.538 124 T N 1.858 116.480 114.554 0.114 0.000 2.863 124 T HA 0.580 4.929 4.350 -0.000 0.000 0.285 124 T C -0.798 173.968 174.700 0.111 0.000 1.009 124 T CA -0.725 61.389 62.100 0.024 0.000 0.989 124 T CB 1.608 70.428 68.868 -0.081 0.000 1.004 124 T HN 0.727 nan 8.240 nan 0.000 0.455 125 Q N 0.524 120.281 119.800 -0.072 0.000 2.240 125 Q HA 0.780 5.120 4.340 -0.000 0.000 0.260 125 Q C 0.452 176.368 176.000 -0.140 0.000 1.018 125 Q CA -1.046 54.773 55.803 0.026 0.000 0.898 125 Q CB 1.531 30.275 28.738 0.011 0.000 1.301 125 Q HN 0.870 nan 8.270 nan 0.000 0.469 126 G N -0.268 108.609 108.800 0.128 0.000 2.507 126 G HA2 -0.145 3.814 3.960 -0.000 0.000 0.205 126 G HA3 -0.145 3.814 3.960 -0.000 0.000 0.205 126 G C 0.337 175.497 174.900 0.433 0.000 0.996 126 G CA -0.011 45.173 45.100 0.140 0.000 0.776 126 G HN 0.487 nan 8.290 nan 0.000 0.532 127 L N 0.603 122.084 121.223 0.430 0.000 2.240 127 L HA 0.182 4.522 4.340 -0.000 0.000 0.211 127 L C 0.499 177.474 176.870 0.175 0.000 1.106 127 L CA 0.299 55.311 54.840 0.287 0.000 0.793 127 L CB -0.265 41.904 42.059 0.183 0.000 0.927 127 L HN 0.056 nan 8.230 nan 0.000 0.446 128 D N 1.298 121.782 120.400 0.141 0.000 2.434 128 D HA 0.201 4.840 4.640 -0.000 0.000 0.252 128 D C 1.243 177.590 176.300 0.079 0.000 1.185 128 D CA 1.130 55.184 54.000 0.090 0.000 0.886 128 D CB 0.799 41.639 40.800 0.068 0.000 1.148 128 D HN 0.290 nan 8.370 nan 0.000 0.483 129 G N 2.096 110.932 108.800 0.060 0.000 2.168 129 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.257 129 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.257 129 G C 1.006 175.940 174.900 0.057 0.000 0.997 129 G CA 0.544 45.669 45.100 0.042 0.000 0.708 129 G HN 0.512 nan 8.290 nan 0.000 0.520 130 L N 1.083 122.364 121.223 0.098 0.000 2.083 130 L HA 0.114 4.454 4.340 -0.000 0.000 0.209 130 L C 2.704 179.633 176.870 0.098 0.000 1.083 130 L CA 3.079 58.002 54.840 0.138 0.000 0.752 130 L CB -0.796 41.385 42.059 0.203 0.000 0.899 130 L HN 0.389 nan 8.230 nan 0.000 0.433 131 S N -0.860 114.878 115.700 0.064 0.000 2.368 131 S HA -0.199 4.271 4.470 -0.000 0.000 0.225 131 S C 1.852 176.464 174.600 0.021 0.000 1.030 131 S CA 1.462 59.688 58.200 0.042 0.000 0.999 131 S CB -0.212 63.005 63.200 0.029 0.000 0.844 131 S HN 0.587 nan 8.310 nan 0.000 0.459 132 E N 1.026 121.229 120.200 0.005 0.000 2.077 132 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 132 E C 2.344 178.901 176.600 -0.071 0.000 0.989 132 E CA 1.049 57.434 56.400 -0.025 0.000 0.800 132 E CB -0.191 29.492 29.700 -0.028 0.000 0.746 132 E HN 0.478 nan 8.360 nan 0.000 0.452 133 R N -0.380 120.071 120.500 -0.082 0.000 2.081 133 R HA -0.075 4.264 4.340 -0.000 0.000 0.235 133 R C 2.370 178.524 176.300 -0.243 0.000 1.131 133 R CA 1.390 57.342 56.100 -0.247 0.000 0.960 133 R CB -0.610 29.619 30.300 -0.118 0.000 0.856 133 R HN 0.254 nan 8.270 nan 0.000 0.436 134 C N 0.082 119.401 119.300 0.032 0.000 2.446 134 C HA -0.026 4.433 4.460 -0.000 0.000 0.277 134 C C 2.940 177.979 174.990 0.081 0.000 1.275 134 C CA 0.699 59.806 59.018 0.148 0.000 1.727 134 C CB -0.901 26.920 27.740 0.135 0.000 2.010 134 C HN 0.595 nan 8.230 nan 0.000 0.486 135 A N -0.020 122.814 122.820 0.023 0.000 1.902 135 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 135 A C 2.066 179.656 177.584 0.010 0.000 1.181 135 A CA 2.221 54.268 52.037 0.018 0.000 0.623 135 A CB -0.654 18.347 19.000 0.002 0.000 0.818 135 A HN 0.597 nan 8.150 nan 0.000 0.443 136 Q N -1.321 118.450 119.800 -0.049 0.000 2.046 136 Q HA -0.148 4.191 4.340 -0.000 0.000 0.200 136 Q C 1.750 177.775 176.000 0.041 0.000 0.975 136 Q CA 1.909 57.680 55.803 -0.053 0.000 0.836 136 Q CB -0.537 28.105 28.738 -0.159 0.000 0.896 136 Q HN 0.680 nan 8.270 nan 0.000 0.428 137 Y N 0.372 120.714 120.300 0.070 0.000 2.181 137 Y HA -0.139 4.411 4.550 0.000 0.000 0.288 137 Y C 2.203 178.101 175.900 -0.004 0.000 1.146 137 Y CA 1.500 59.615 58.100 0.026 0.000 1.164 137 Y CB -0.642 37.822 38.460 0.006 0.000 0.982 137 Y HN 0.127 nan 8.280 nan 0.000 0.515 138 K N 1.114 121.617 120.400 0.171 0.000 2.032 138 K HA -0.210 4.109 4.320 -0.000 0.000 0.209 138 K C 2.127 178.769 176.600 0.071 0.000 1.048 138 K CA 1.855 58.200 56.287 0.097 0.000 0.927 138 K CB -0.298 32.249 32.500 0.078 0.000 0.712 138 K HN 0.201 nan 8.250 nan 0.000 0.441 139 K N -0.039 120.403 120.400 0.070 0.000 2.147 139 K HA -0.129 4.190 4.320 -0.000 0.000 0.205 139 K C 0.264 176.901 176.600 0.063 0.000 1.049 139 K CA 1.764 58.085 56.287 0.055 0.000 0.936 139 K CB -0.020 32.508 32.500 0.047 0.000 0.722 139 K HN 0.169 nan 8.250 nan 0.000 0.446 140 D N -0.704 119.749 120.400 0.089 0.000 2.370 140 D HA 0.109 4.748 4.640 -0.000 0.000 0.230 140 D C 0.728 177.026 176.300 -0.004 0.000 1.143 140 D CA 0.777 54.823 54.000 0.076 0.000 0.834 140 D CB 0.772 41.676 40.800 0.172 0.000 0.944 140 D HN 0.529 nan 8.370 nan 0.000 0.504 141 G N 0.100 108.903 108.800 0.006 0.000 2.195 141 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.224 141 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.224 141 G C 0.522 175.401 174.900 -0.036 0.000 0.990 141 G CA -0.049 45.039 45.100 -0.020 0.000 0.639 141 G HN 0.580 nan 8.290 nan 0.000 0.514 142 A N 0.190 122.983 122.820 -0.045 0.000 2.331 142 A HA 0.658 4.978 4.320 -0.000 0.000 0.283 142 A C 0.674 178.252 177.584 -0.011 0.000 1.142 142 A CA 0.456 52.438 52.037 -0.092 0.000 0.812 142 A CB 0.561 19.456 19.000 -0.175 0.000 1.074 142 A HN 0.115 nan 8.150 nan 0.000 0.497 143 D N 0.296 120.709 120.400 0.022 0.000 2.479 143 D HA 0.209 4.849 4.640 -0.000 0.000 0.216 143 D C -0.378 176.052 176.300 0.217 0.000 1.110 143 D CA 0.820 54.892 54.000 0.121 0.000 0.841 143 D CB 0.421 41.311 40.800 0.151 0.000 1.040 143 D HN 0.548 nan 8.370 nan 0.000 0.505 144 F N 0.083 120.038 119.950 0.009 0.000 2.643 144 F HA 0.797 5.324 4.527 -0.000 0.000 0.314 144 F C -1.393 174.427 175.800 0.034 0.000 1.096 144 F CA -1.499 56.512 58.000 0.018 0.000 0.953 144 F CB 1.240 40.242 39.000 0.003 0.000 1.345 144 F HN -0.187 nan 8.300 nan 0.000 0.468 145 A N 1.732 124.670 122.820 0.197 0.000 2.485 145 A HA 0.837 5.157 4.320 -0.000 0.000 0.292 145 A C -1.641 176.147 177.584 0.340 0.000 1.147 145 A CA -0.983 51.138 52.037 0.140 0.000 0.750 145 A CB 2.158 21.314 19.000 0.260 0.000 1.331 145 A HN 0.880 nan 8.150 nan 0.000 0.419 146 K N 0.455 121.013 120.400 0.263 0.000 2.464 146 K HA 0.428 4.748 4.320 -0.000 0.000 0.253 146 K C -2.272 174.385 176.600 0.095 0.000 0.933 146 K CA -0.431 55.998 56.287 0.236 0.000 0.801 146 K CB 1.998 34.591 32.500 0.155 0.000 1.271 146 K HN 0.760 nan 8.250 nan 0.000 0.430 147 W N 5.480 126.578 121.300 -0.337 0.000 3.042 147 W HA 0.371 5.030 4.660 -0.002 0.000 0.337 147 W C -1.669 174.666 176.519 -0.306 0.000 1.086 147 W CA -0.606 56.404 57.345 -0.558 0.000 1.236 147 W CB 1.328 29.890 29.460 -1.497 0.000 1.381 147 W HN 0.653 nan 8.180 nan 0.000 0.472 148 R N 5.240 125.637 120.500 -0.172 0.000 2.295 148 R HA 0.623 4.963 4.340 -0.000 0.000 0.324 148 R C -1.186 175.082 176.300 -0.055 0.000 0.968 148 R CA -0.007 56.058 56.100 -0.059 0.000 0.837 148 R CB 0.871 31.121 30.300 -0.082 0.000 1.133 148 R HN 0.446 nan 8.270 nan 0.000 0.450 149 C N 3.751 123.094 119.300 0.073 0.000 2.435 149 C HA 0.648 5.108 4.460 -0.000 0.000 0.333 149 C C -0.567 174.438 174.990 0.026 0.000 1.202 149 C CA -0.546 58.517 59.018 0.075 0.000 1.830 149 C CB 1.617 29.433 27.740 0.127 0.000 2.326 149 C HN 0.571 nan 8.230 nan 0.000 0.507 150 V N 3.981 123.902 119.914 0.012 0.000 2.531 150 V HA 0.604 4.724 4.120 -0.000 0.000 0.301 150 V C -0.819 175.277 176.094 0.004 0.000 1.034 150 V CA -0.367 61.934 62.300 0.002 0.000 0.865 150 V CB 1.430 33.247 31.823 -0.010 0.000 0.995 150 V HN 0.603 nan 8.190 nan 0.000 0.424 151 L N 3.986 125.209 121.223 -0.000 0.000 2.341 151 L HA 0.704 5.043 4.340 -0.000 0.000 0.267 151 L C -0.349 176.512 176.870 -0.015 0.000 1.009 151 L CA -0.448 54.389 54.840 -0.005 0.000 0.819 151 L CB 1.930 43.985 42.059 -0.006 0.000 1.323 151 L HN 0.625 nan 8.230 nan 0.000 0.425 152 K N 1.568 121.956 120.400 -0.019 0.000 2.371 152 K HA 0.670 4.990 4.320 -0.000 0.000 0.251 152 K C -1.350 175.217 176.600 -0.054 0.000 0.934 152 K CA -0.532 55.736 56.287 -0.031 0.000 0.798 152 K CB 1.561 34.052 32.500 -0.016 0.000 1.204 152 K HN 0.557 nan 8.250 nan 0.000 0.427 153 I N 3.585 124.091 120.570 -0.107 0.000 2.312 153 I HA 0.363 4.533 4.170 -0.000 0.000 0.291 153 I C 0.493 176.552 176.117 -0.096 0.000 1.031 153 I CA -0.124 61.069 61.300 -0.178 0.000 1.293 153 I CB 1.298 38.988 38.000 -0.517 0.000 1.403 153 I HN 0.839 nan 8.210 nan 0.000 0.484 154 G N 3.963 112.732 108.800 -0.052 0.000 2.815 154 G HA2 0.187 4.147 3.960 -0.000 0.000 0.305 154 G HA3 0.187 4.147 3.960 -0.000 0.000 0.305 154 G C 0.227 175.106 174.900 -0.036 0.000 1.277 154 G CA -0.298 44.783 45.100 -0.031 0.000 0.795 154 G HN 0.532 nan 8.290 nan 0.000 0.528 155 E N -0.902 119.238 120.200 -0.100 0.000 2.058 155 E HA -0.153 4.197 4.350 -0.000 0.000 0.194 155 E C 0.958 177.537 176.600 -0.034 0.000 0.997 155 E CA 1.553 57.851 56.400 -0.170 0.000 0.801 155 E CB -0.093 29.345 29.700 -0.436 0.000 0.746 155 E HN 0.622 nan 8.360 nan 0.000 0.450 156 H N -1.062 118.013 119.070 0.010 0.000 2.567 156 H HA 0.200 4.755 4.556 -0.001 0.000 0.267 156 H C -0.685 174.649 175.328 0.010 0.000 1.148 156 H CA -0.094 55.961 56.048 0.011 0.000 1.031 156 H CB 0.843 30.611 29.762 0.011 0.000 1.691 156 H HN 0.031 nan 8.280 nan 0.000 0.588 157 T N -1.963 112.645 114.554 0.089 0.000 2.906 157 T HA 0.401 4.751 4.350 -0.000 0.000 0.295 157 T C -3.141 171.572 174.700 0.022 0.000 1.061 157 T CA -2.614 59.515 62.100 0.049 0.000 1.000 157 T CB 2.787 71.669 68.868 0.023 0.000 1.103 157 T HN -0.200 nan 8.240 nan 0.000 0.486 158 P HA 0.282 nan 4.420 nan 0.000 0.276 158 P C 0.001 177.323 177.300 0.036 0.000 1.230 158 P CA -0.330 62.782 63.100 0.020 0.000 0.776 158 P CB 0.613 32.317 31.700 0.006 0.000 0.888 159 S N 1.977 117.700 115.700 0.038 0.000 2.632 159 S HA 0.433 4.903 4.470 -0.000 0.000 0.267 159 S C 1.479 176.095 174.600 0.027 0.000 1.276 159 S CA -0.027 58.196 58.200 0.039 0.000 0.998 159 S CB 0.696 63.919 63.200 0.040 0.000 0.953 159 S HN 0.429 nan 8.310 nan 0.000 0.547 160 A N 0.835 123.670 122.820 0.024 0.000 1.908 160 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 160 A C 2.046 179.639 177.584 0.015 0.000 1.181 160 A CA 1.734 53.781 52.037 0.017 0.000 0.627 160 A CB -1.112 17.897 19.000 0.016 0.000 0.818 160 A HN 0.966 nan 8.150 nan 0.000 0.445 161 L N -0.232 121.001 121.223 0.017 0.000 2.017 161 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 161 L C 2.667 179.548 176.870 0.018 0.000 1.073 161 L CA 2.380 57.230 54.840 0.017 0.000 0.745 161 L CB -0.923 41.147 42.059 0.018 0.000 0.894 161 L HN 0.337 nan 8.230 nan 0.000 0.432 162 A N -0.173 122.658 122.820 0.019 0.000 1.908 162 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 162 A C 2.285 179.877 177.584 0.013 0.000 1.181 162 A CA 2.259 54.307 52.037 0.019 0.000 0.627 162 A CB -0.951 18.061 19.000 0.019 0.000 0.818 162 A HN 0.550 nan 8.150 nan 0.000 0.445 163 I N -1.052 119.522 120.570 0.008 0.000 2.179 163 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 163 I C 2.774 178.888 176.117 -0.005 0.000 1.088 163 I CA 1.608 62.907 61.300 -0.002 0.000 1.357 163 I CB -0.356 37.641 38.000 -0.005 0.000 1.051 163 I HN 0.390 nan 8.210 nan 0.000 0.409 164 M N 1.019 120.620 119.600 0.001 0.000 2.065 164 M HA -0.247 4.233 4.480 -0.000 0.000 0.259 164 M C 2.248 178.550 176.300 0.002 0.000 1.069 164 M CA 2.168 57.469 55.300 0.002 0.000 1.110 164 M CB -0.770 31.836 32.600 0.009 0.000 1.328 164 M HN 0.170 nan 8.290 nan 0.000 0.405 165 E N 0.728 120.935 120.200 0.011 0.000 2.051 165 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 165 E C 1.653 178.261 176.600 0.013 0.000 0.991 165 E CA 1.959 58.369 56.400 0.017 0.000 0.799 165 E CB -0.573 29.143 29.700 0.027 0.000 0.748 165 E HN 0.576 nan 8.360 nan 0.000 0.449 166 N N 0.017 118.726 118.700 0.016 0.000 2.188 166 N HA -0.117 4.622 4.740 -0.000 0.000 0.184 166 N C 1.651 177.146 175.510 -0.025 0.000 1.018 166 N CA 1.327 54.391 53.050 0.023 0.000 0.858 166 N CB -0.215 38.290 38.487 0.030 0.000 0.989 166 N HN 0.324 nan 8.380 nan 0.000 0.426 167 A N 1.281 124.073 122.820 -0.047 0.000 1.898 167 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 167 A C 2.111 179.614 177.584 -0.134 0.000 1.181 167 A CA 1.501 53.482 52.037 -0.093 0.000 0.620 167 A CB -0.686 18.268 19.000 -0.075 0.000 0.819 167 A HN 0.298 nan 8.150 nan 0.000 0.442 168 N N -0.408 118.236 118.700 -0.094 0.000 2.142 168 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 168 N C 1.528 176.898 175.510 -0.233 0.000 1.023 168 N CA 1.522 54.495 53.050 -0.129 0.000 0.852 168 N CB -0.274 38.207 38.487 -0.009 0.000 0.998 168 N HN 0.140 nan 8.380 nan 0.000 0.424 169 V N 0.300 120.125 119.914 -0.148 0.000 2.515 169 V HA -0.072 4.048 4.120 -0.000 0.000 0.250 169 V C 1.980 177.821 176.094 -0.421 0.000 1.058 169 V CA 1.193 63.378 62.300 -0.191 0.000 1.064 169 V CB -0.327 31.504 31.823 0.014 0.000 0.675 169 V HN 0.351 nan 8.190 nan 0.000 0.461 170 L N -0.113 120.901 121.223 -0.349 0.000 2.093 170 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 170 L C 2.732 179.417 176.870 -0.308 0.000 1.085 170 L CA 1.520 56.140 54.840 -0.368 0.000 0.755 170 L CB -0.748 41.190 42.059 -0.202 0.000 0.904 170 L HN 0.413 nan 8.230 nan 0.000 0.435 171 A N -0.312 122.270 122.820 -0.396 0.000 1.902 171 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 171 A C 2.375 179.650 177.584 -0.516 0.000 1.181 171 A CA 1.182 52.919 52.037 -0.500 0.000 0.623 171 A CB -0.360 18.166 19.000 -0.790 0.000 0.818 171 A HN 0.219 nan 8.150 nan 0.000 0.443 172 R N -1.314 118.864 120.500 -0.536 0.000 2.073 172 R HA -0.166 4.173 4.340 -0.000 0.000 0.234 172 R C 2.115 178.260 176.300 -0.259 0.000 1.134 172 R CA 1.852 57.771 56.100 -0.303 0.000 0.952 172 R CB -1.216 28.959 30.300 -0.207 0.000 0.850 172 R HN 0.797 nan 8.270 nan 0.000 0.433 173 Y N 1.014 120.995 120.300 -0.531 0.000 2.181 173 Y HA -0.173 4.377 4.550 -0.001 0.000 0.288 173 Y C 2.148 177.884 175.900 -0.274 0.000 1.146 173 Y CA 1.456 59.235 58.100 -0.535 0.000 1.164 173 Y CB -0.499 37.284 38.460 -1.128 0.000 0.982 173 Y HN 0.042 nan 8.280 nan 0.000 0.515 174 A N -0.409 121.989 122.820 -0.703 0.000 1.898 174 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 174 A C 2.524 179.906 177.584 -0.335 0.000 1.181 174 A CA 1.825 53.482 52.037 -0.633 0.000 0.620 174 A CB -1.445 17.348 19.000 -0.345 0.000 0.819 174 A HN 0.559 nan 8.150 nan 0.000 0.442 175 S N -0.306 115.264 115.700 -0.217 0.000 2.356 175 S HA -0.136 4.334 4.470 -0.000 0.000 0.223 175 S C 1.916 176.470 174.600 -0.077 0.000 1.032 175 S CA 1.533 59.682 58.200 -0.085 0.000 1.005 175 S CB -0.514 62.679 63.200 -0.011 0.000 0.867 175 S HN 0.486 nan 8.310 nan 0.000 0.449 176 I N 0.871 121.381 120.570 -0.100 0.000 2.226 176 I HA -0.214 3.956 4.170 -0.000 0.000 0.245 176 I C 2.589 178.672 176.117 -0.056 0.000 1.100 176 I CA 0.904 62.174 61.300 -0.050 0.000 1.374 176 I CB -0.564 37.425 38.000 -0.018 0.000 1.057 176 I HN 0.423 nan 8.210 nan 0.000 0.413 177 C N 0.420 119.636 119.300 -0.140 0.000 2.413 177 C HA -0.193 4.266 4.460 -0.000 0.000 0.276 177 C C 2.837 177.798 174.990 -0.049 0.000 1.236 177 C CA 0.957 59.911 59.018 -0.107 0.000 1.735 177 C CB -1.117 26.469 27.740 -0.256 0.000 2.031 177 C HN 0.519 nan 8.230 nan 0.000 0.474 178 Q N -0.239 119.526 119.800 -0.059 0.000 2.226 178 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 178 Q C 2.182 178.187 176.000 0.010 0.000 0.975 178 Q CA 0.935 56.738 55.803 0.001 0.000 0.866 178 Q CB -0.238 28.517 28.738 0.029 0.000 0.915 178 Q HN 0.675 nan 8.270 nan 0.000 0.440 179 Q N 0.113 119.913 119.800 0.001 0.000 2.369 179 Q HA -0.007 4.333 4.340 -0.000 0.000 0.206 179 Q C 0.714 176.722 176.000 0.012 0.000 0.963 179 Q CA 0.728 56.535 55.803 0.007 0.000 0.894 179 Q CB 0.212 28.954 28.738 0.008 0.000 0.965 179 Q HN 0.413 nan 8.270 nan 0.000 0.475 180 N N -0.761 117.950 118.700 0.018 0.000 2.234 180 N HA 0.111 4.851 4.740 -0.000 0.000 0.227 180 N C 0.385 175.918 175.510 0.039 0.000 1.151 180 N CA 0.595 53.662 53.050 0.029 0.000 0.865 180 N CB 1.458 39.969 38.487 0.040 0.000 1.066 180 N HN 0.244 nan 8.380 nan 0.000 0.515 181 G N 1.161 109.983 108.800 0.036 0.000 2.153 181 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.252 181 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.252 181 G C -0.094 174.845 174.900 0.064 0.000 0.994 181 G CA -0.123 45.005 45.100 0.048 0.000 0.698 181 G HN 0.244 nan 8.290 nan 0.000 0.521 182 I N 1.030 121.637 120.570 0.062 0.000 2.354 182 I HA 0.343 4.513 4.170 -0.000 0.000 0.292 182 I C 0.792 176.953 176.117 0.074 0.000 0.989 182 I CA -1.142 60.205 61.300 0.080 0.000 1.188 182 I CB 1.566 39.614 38.000 0.079 0.000 1.342 182 I HN -0.139 nan 8.210 nan 0.000 0.457 183 V N 9.658 129.645 119.914 0.122 0.000 2.439 183 V HA 0.164 4.284 4.120 -0.000 0.000 0.271 183 V C -1.876 174.288 176.094 0.116 0.000 1.040 183 V CA -1.068 61.293 62.300 0.102 0.000 1.002 183 V CB 0.870 32.753 31.823 0.100 0.000 1.000 183 V HN 0.566 nan 8.190 nan 0.000 0.477 184 P HA 0.375 nan 4.420 nan 0.000 0.292 184 P C -0.649 176.725 177.300 0.124 0.000 1.287 184 P CA -0.331 62.768 63.100 -0.002 0.000 0.800 184 P CB 1.322 32.772 31.700 -0.417 0.000 0.945 185 I N 3.715 124.460 120.570 0.291 0.000 2.304 185 I HA 0.167 4.337 4.170 -0.000 0.000 0.291 185 I C 0.310 176.584 176.117 0.262 0.000 1.018 185 I CA -0.949 60.470 61.300 0.199 0.000 1.260 185 I CB 1.562 39.680 38.000 0.198 0.000 1.390 185 I HN 0.021 nan 8.210 nan 0.000 0.475 186 V N 6.781 126.778 119.914 0.139 0.000 2.385 186 V HA 0.135 4.254 4.120 -0.000 0.000 0.269 186 V C 0.371 176.490 176.094 0.042 0.000 1.043 186 V CA -0.323 62.040 62.300 0.106 0.000 0.906 186 V CB 1.007 32.813 31.823 -0.028 0.000 0.995 186 V HN 0.718 nan 8.190 nan 0.000 0.467 187 E N 8.370 128.610 120.200 0.067 0.000 2.256 187 E HA 0.343 4.693 4.350 -0.000 0.000 0.243 187 E C -2.557 174.069 176.600 0.042 0.000 0.925 187 E CA -1.912 54.516 56.400 0.046 0.000 0.748 187 E CB 1.643 31.380 29.700 0.061 0.000 1.206 187 E HN 0.458 nan 8.360 nan 0.000 0.428 188 P HA 0.171 nan 4.420 nan 0.000 0.219 188 P C -0.782 176.526 177.300 0.013 0.000 1.847 188 P CA -0.312 62.792 63.100 0.007 0.000 1.110 188 P CB 0.157 31.839 31.700 -0.030 0.000 1.839 189 E N 3.297 123.511 120.200 0.023 0.000 2.324 189 E HA 0.191 4.541 4.350 -0.000 0.000 0.271 189 E C -0.634 175.975 176.600 0.014 0.000 1.028 189 E CA -0.463 55.953 56.400 0.026 0.000 0.890 189 E CB 0.370 30.089 29.700 0.031 0.000 1.004 189 E HN 0.351 nan 8.360 nan 0.000 0.431 190 I N 6.419 126.998 120.570 0.015 0.000 2.307 190 I HA 0.152 4.322 4.170 -0.000 0.000 0.289 190 I C 0.113 176.227 176.117 -0.004 0.000 1.021 190 I CA -0.650 60.649 61.300 -0.003 0.000 1.224 190 I CB 0.797 38.793 38.000 -0.007 0.000 1.376 190 I HN 0.491 nan 8.210 nan 0.000 0.470 191 L N 8.524 129.737 121.223 -0.017 0.000 2.499 191 L HA 0.094 4.434 4.340 -0.000 0.000 0.281 191 L C -1.080 175.764 176.870 -0.044 0.000 1.234 191 L CA -0.853 53.967 54.840 -0.033 0.000 0.839 191 L CB 0.203 42.244 42.059 -0.031 0.000 1.104 191 L HN 0.473 nan 8.230 nan 0.000 0.500 192 P HA 0.044 nan 4.420 nan 0.000 0.255 192 P C -0.385 176.771 177.300 -0.240 0.000 1.248 192 P CA -0.097 62.878 63.100 -0.209 0.000 0.807 192 P CB 0.105 31.526 31.700 -0.465 0.000 1.150 193 D N 0.892 121.191 120.400 -0.167 0.000 2.488 193 D HA 0.378 5.018 4.640 -0.000 0.000 0.238 193 D C 1.255 177.628 176.300 0.123 0.000 1.138 193 D CA 1.714 55.692 54.000 -0.037 0.000 0.873 193 D CB 0.013 40.815 40.800 0.003 0.000 1.183 193 D HN 0.242 nan 8.370 nan 0.000 0.458 194 G N 1.708 110.560 108.800 0.087 0.000 2.371 194 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.663 194 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.663 194 G C -0.497 174.396 174.900 -0.011 0.000 1.311 194 G CA -0.242 44.932 45.100 0.122 0.000 0.985 194 G HN 0.551 nan 8.290 nan 0.000 0.566 195 D N -0.679 119.734 120.400 0.022 0.000 2.402 195 D HA 0.051 4.691 4.640 -0.000 0.000 0.216 195 D C 0.904 177.170 176.300 -0.056 0.000 1.128 195 D CA 0.191 54.167 54.000 -0.040 0.000 0.833 195 D CB -0.593 40.212 40.800 0.009 0.000 0.971 195 D HN 0.832 nan 8.370 nan 0.000 0.503 196 H N 0.540 119.629 119.070 0.032 0.000 2.757 196 H HA 0.238 4.794 4.556 -0.000 0.000 0.370 196 H C -0.043 175.317 175.328 0.053 0.000 1.172 196 H CA -0.071 55.997 56.048 0.034 0.000 1.426 196 H CB 0.538 30.313 29.762 0.023 0.000 1.438 196 H HN 0.037 nan 8.280 nan 0.000 0.612 197 D N 1.087 121.562 120.400 0.125 0.000 2.511 197 D HA 0.013 4.652 4.640 -0.000 0.000 0.276 197 D C 1.391 177.717 176.300 0.044 0.000 1.220 197 D CA -0.868 53.199 54.000 0.111 0.000 1.077 197 D CB 0.652 41.573 40.800 0.202 0.000 1.126 197 D HN 0.420 nan 8.370 nan 0.000 0.583 198 L N -0.300 120.816 121.223 -0.178 0.000 2.046 198 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 198 L C 2.043 178.882 176.870 -0.051 0.000 1.077 198 L CA 1.850 56.500 54.840 -0.317 0.000 0.747 198 L CB -0.670 40.867 42.059 -0.870 0.000 0.896 198 L HN 0.380 nan 8.230 nan 0.000 0.432 199 K N -0.939 119.468 120.400 0.012 0.000 2.063 199 K HA -0.242 4.077 4.320 -0.000 0.000 0.208 199 K C 2.279 178.943 176.600 0.108 0.000 1.048 199 K CA 1.534 57.861 56.287 0.066 0.000 0.928 199 K CB -0.233 32.296 32.500 0.048 0.000 0.713 199 K HN 0.132 nan 8.250 nan 0.000 0.442 200 R N 1.349 121.913 120.500 0.107 0.000 2.073 200 R HA -0.134 4.205 4.340 -0.000 0.000 0.234 200 R C 2.350 178.730 176.300 0.133 0.000 1.134 200 R CA 1.708 57.879 56.100 0.119 0.000 0.952 200 R CB -1.148 29.230 30.300 0.130 0.000 0.850 200 R HN 0.346 nan 8.270 nan 0.000 0.433 201 C N 0.292 119.680 119.300 0.147 0.000 2.429 201 C HA -0.060 4.400 4.460 -0.000 0.000 0.277 201 C C 2.656 177.701 174.990 0.092 0.000 1.262 201 C CA 1.339 60.417 59.018 0.099 0.000 1.733 201 C CB -0.949 26.876 27.740 0.141 0.000 2.010 201 C HN 0.672 nan 8.230 nan 0.000 0.483 202 Q N -1.455 118.412 119.800 0.111 0.000 2.084 202 Q HA -0.238 4.102 4.340 -0.000 0.000 0.202 202 Q C 2.072 178.152 176.000 0.134 0.000 0.978 202 Q CA 2.143 58.017 55.803 0.118 0.000 0.844 202 Q CB -0.470 28.356 28.738 0.146 0.000 0.898 202 Q HN 0.872 nan 8.270 nan 0.000 0.426 203 Y N 0.264 120.589 120.300 0.041 0.000 2.114 203 Y HA -0.258 4.291 4.550 -0.000 0.000 0.284 203 Y C 2.036 177.949 175.900 0.022 0.000 1.143 203 Y CA 1.782 59.903 58.100 0.035 0.000 1.135 203 Y CB -0.360 38.117 38.460 0.029 0.000 0.980 203 Y HN -0.064 nan 8.280 nan 0.000 0.499 204 V N -0.594 119.390 119.914 0.116 0.000 2.343 204 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 204 V C 2.258 178.326 176.094 -0.043 0.000 1.051 204 V CA 2.391 64.696 62.300 0.008 0.000 1.036 204 V CB -1.194 30.645 31.823 0.026 0.000 0.654 204 V HN 0.478 nan 8.190 nan 0.000 0.451 205 T N -0.407 114.143 114.554 -0.007 0.000 2.746 205 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 205 T C 1.824 176.511 174.700 -0.021 0.000 1.039 205 T CA 1.752 63.851 62.100 -0.001 0.000 1.142 205 T CB -0.241 68.647 68.868 0.033 0.000 0.866 205 T HN 0.594 nan 8.240 nan 0.000 0.444 206 E N 0.536 120.708 120.200 -0.046 0.000 2.077 206 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 206 E C 2.417 178.956 176.600 -0.102 0.000 0.989 206 E CA 0.803 57.165 56.400 -0.063 0.000 0.800 206 E CB 0.034 29.687 29.700 -0.078 0.000 0.746 206 E HN 0.219 nan 8.360 nan 0.000 0.452 207 K N 0.454 120.738 120.400 -0.194 0.000 2.097 207 K HA -0.074 4.246 4.320 -0.000 0.000 0.205 207 K C 2.213 178.764 176.600 -0.081 0.000 1.050 207 K CA 0.622 56.805 56.287 -0.173 0.000 0.938 207 K CB -0.609 31.739 32.500 -0.253 0.000 0.718 207 K HN 0.059 nan 8.250 nan 0.000 0.442 208 V N 1.912 121.788 119.914 -0.063 0.000 2.307 208 V HA -0.193 3.926 4.120 -0.000 0.000 0.245 208 V C 2.428 178.508 176.094 -0.024 0.000 1.045 208 V CA 1.421 63.699 62.300 -0.037 0.000 1.024 208 V CB -0.426 31.379 31.823 -0.029 0.000 0.651 208 V HN 0.178 nan 8.190 nan 0.000 0.449 209 L N -0.049 121.175 121.223 0.002 0.000 2.141 209 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 209 L C 2.680 179.626 176.870 0.128 0.000 1.094 209 L CA 1.319 56.198 54.840 0.065 0.000 0.763 209 L CB -0.762 41.360 42.059 0.106 0.000 0.908 209 L HN 0.368 nan 8.230 nan 0.000 0.437 210 A N 0.161 123.022 122.820 0.068 0.000 1.930 210 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 210 A C 2.538 180.155 177.584 0.055 0.000 1.175 210 A CA 1.631 53.713 52.037 0.075 0.000 0.627 210 A CB -0.552 18.460 19.000 0.021 0.000 0.815 210 A HN 0.385 nan 8.150 nan 0.000 0.443 211 A N -0.627 122.197 122.820 0.008 0.000 1.930 211 A HA 0.057 4.376 4.320 -0.000 0.000 0.217 211 A C 2.217 179.773 177.584 -0.047 0.000 1.175 211 A CA 1.607 53.636 52.037 -0.013 0.000 0.627 211 A CB -0.846 18.139 19.000 -0.024 0.000 0.815 211 A HN 0.340 nan 8.150 nan 0.000 0.443 212 V N -1.388 118.467 119.914 -0.098 0.000 2.295 212 V HA -0.285 3.835 4.120 -0.000 0.000 0.246 212 V C 2.371 178.262 176.094 -0.337 0.000 1.049 212 V CA 2.064 64.216 62.300 -0.246 0.000 1.024 212 V CB -0.997 30.610 31.823 -0.361 0.000 0.648 212 V HN 0.669 nan 8.190 nan 0.000 0.447 213 Y N 0.174 120.456 120.300 -0.030 0.000 2.373 213 Y HA -0.131 4.419 4.550 -0.000 0.000 0.293 213 Y C 2.389 178.285 175.900 -0.007 0.000 1.129 213 Y CA 1.548 59.635 58.100 -0.021 0.000 1.226 213 Y CB -0.335 38.114 38.460 -0.019 0.000 1.000 213 Y HN 0.166 nan 8.280 nan 0.000 0.549 214 K N 0.844 121.296 120.400 0.088 0.000 2.057 214 K HA -0.072 4.247 4.320 -0.000 0.000 0.206 214 K C 2.140 178.762 176.600 0.036 0.000 1.050 214 K CA 1.389 57.713 56.287 0.061 0.000 0.935 214 K CB -0.621 31.904 32.500 0.041 0.000 0.715 214 K HN 0.150 nan 8.250 nan 0.000 0.439 215 A N 0.879 123.701 122.820 0.004 0.000 1.877 215 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 215 A C 2.229 179.836 177.584 0.038 0.000 1.186 215 A CA 1.598 53.651 52.037 0.026 0.000 0.620 215 A CB -0.741 18.228 19.000 -0.052 0.000 0.822 215 A HN 0.317 nan 8.150 nan 0.000 0.443 216 L N -0.497 120.696 121.223 -0.049 0.000 2.079 216 L HA -0.173 4.167 4.340 -0.000 0.000 0.210 216 L C 2.900 179.796 176.870 0.044 0.000 1.081 216 L CA 1.541 56.360 54.840 -0.035 0.000 0.752 216 L CB -0.533 41.479 42.059 -0.077 0.000 0.896 216 L HN 0.539 nan 8.230 nan 0.000 0.433 217 S N -0.149 115.587 115.700 0.060 0.000 2.355 217 S HA -0.182 4.287 4.470 -0.000 0.000 0.222 217 S C 1.602 176.191 174.600 -0.019 0.000 1.031 217 S CA 1.446 59.684 58.200 0.062 0.000 0.993 217 S CB -0.151 63.094 63.200 0.075 0.000 0.859 217 S HN 0.388 nan 8.310 nan 0.000 0.453 218 D N 0.558 120.934 120.400 -0.040 0.000 2.182 218 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 218 D C 1.290 177.308 176.300 -0.471 0.000 0.986 218 D CA 1.083 54.975 54.000 -0.179 0.000 0.847 218 D CB -0.441 40.299 40.800 -0.100 0.000 0.942 218 D HN 0.619 nan 8.370 nan 0.000 0.467 219 H N -0.127 118.746 119.070 -0.328 0.000 2.524 219 H HA 0.042 4.597 4.556 -0.001 0.000 0.280 219 H C -0.010 175.161 175.328 -0.261 0.000 1.018 219 H CA 0.125 55.974 56.048 -0.332 0.000 1.165 219 H CB 0.138 29.805 29.762 -0.159 0.000 1.411 219 H HN 0.279 nan 8.280 nan 0.000 0.569 220 H N -0.640 118.491 119.070 0.102 0.000 2.770 220 H HA -0.151 4.404 4.556 -0.001 0.000 0.309 220 H C 0.207 175.594 175.328 0.098 0.000 1.206 220 H CA 0.317 56.417 56.048 0.086 0.000 1.147 220 H CB -2.147 27.654 29.762 0.065 0.000 1.422 220 H HN 0.283 nan 8.280 nan 0.000 0.420 221 I N 0.751 121.415 120.570 0.157 0.000 2.529 221 I HA -0.047 4.123 4.170 -0.000 0.000 0.284 221 I C 1.168 177.397 176.117 0.187 0.000 1.082 221 I CA -0.448 60.930 61.300 0.130 0.000 1.406 221 I CB -0.113 37.914 38.000 0.044 0.000 1.405 221 I HN 0.140 nan 8.210 nan 0.000 0.548 222 Y N 6.704 127.032 120.300 0.048 0.000 2.613 222 Y HA 0.215 4.764 4.550 -0.001 0.000 0.354 222 Y C 0.871 176.800 175.900 0.048 0.000 1.063 222 Y CA -0.225 57.905 58.100 0.049 0.000 1.384 222 Y CB 0.389 38.871 38.460 0.037 0.000 1.199 222 Y HN 0.508 nan 8.280 nan 0.000 0.517 223 L N 3.171 124.319 121.223 -0.125 0.000 2.079 223 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 223 L C 1.655 178.332 176.870 -0.321 0.000 1.081 223 L CA 1.571 56.327 54.840 -0.141 0.000 0.752 223 L CB -0.209 41.834 42.059 -0.027 0.000 0.896 223 L HN 0.515 nan 8.230 nan 0.000 0.433 224 E N 0.237 120.046 120.200 -0.651 0.000 2.265 224 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 224 E C 1.685 177.998 176.600 -0.479 0.000 0.996 224 E CA 1.032 57.093 56.400 -0.565 0.000 0.832 224 E CB -0.219 29.115 29.700 -0.610 0.000 0.756 224 E HN 0.434 nan 8.360 nan 0.000 0.491 225 G N 0.543 108.977 108.800 -0.610 0.000 3.702 225 G HA2 0.172 4.131 3.960 -0.000 0.000 0.288 225 G HA3 0.172 4.131 3.960 -0.000 0.000 0.288 225 G C -0.115 174.747 174.900 -0.064 0.000 1.193 225 G CA 0.239 45.269 45.100 -0.117 0.000 0.952 225 G HN 0.207 nan 8.290 nan 0.000 0.544 226 T N -2.442 112.042 114.554 -0.117 0.000 2.841 226 T HA 0.764 5.114 4.350 -0.000 0.000 0.296 226 T C -0.923 173.719 174.700 -0.097 0.000 1.166 226 T CA -0.832 61.224 62.100 -0.073 0.000 1.007 226 T CB 2.241 71.079 68.868 -0.049 0.000 1.253 226 T HN -0.034 nan 8.240 nan 0.000 0.511 227 L N 0.673 121.849 121.223 -0.079 0.000 2.393 227 L HA 0.743 5.082 4.340 -0.000 0.000 0.260 227 L C -1.468 175.348 176.870 -0.090 0.000 1.002 227 L CA -1.332 53.435 54.840 -0.122 0.000 0.818 227 L CB 2.288 44.248 42.059 -0.165 0.000 1.369 227 L HN 0.662 nan 8.230 nan 0.000 0.412 228 L N 2.295 123.432 121.223 -0.144 0.000 2.341 228 L HA 0.456 4.796 4.340 -0.000 0.000 0.278 228 L C -0.541 176.216 176.870 -0.190 0.000 1.005 228 L CA -0.099 54.661 54.840 -0.133 0.000 0.818 228 L CB 1.330 43.307 42.059 -0.136 0.000 1.259 228 L HN 0.516 nan 8.230 nan 0.000 0.418 229 K N 7.352 127.685 120.400 -0.112 0.000 2.499 229 K HA 0.518 4.838 4.320 -0.000 0.000 0.215 229 K C -2.763 173.809 176.600 -0.046 0.000 1.041 229 K CA -1.591 54.642 56.287 -0.091 0.000 1.031 229 K CB 0.941 33.435 32.500 -0.010 0.000 1.479 229 K HN 0.424 nan 8.250 nan 0.000 0.518 230 P HA 0.180 nan 4.420 nan 0.000 0.287 230 P C -1.184 176.210 177.300 0.156 0.000 1.292 230 P CA -0.713 62.396 63.100 0.015 0.000 0.879 230 P CB 1.018 32.700 31.700 -0.029 0.000 1.214 231 N N 0.976 119.767 118.700 0.152 0.000 2.503 231 N HA 0.163 4.903 4.740 -0.000 0.000 0.267 231 N C 0.197 175.855 175.510 0.247 0.000 1.214 231 N CA -0.275 52.882 53.050 0.179 0.000 0.959 231 N CB 0.450 38.995 38.487 0.097 0.000 1.142 231 N HN 0.401 nan 8.380 nan 0.000 0.455 232 M N 0.529 120.240 119.600 0.186 0.000 2.202 232 M HA 0.132 4.611 4.480 -0.000 0.000 0.316 232 M C -0.118 176.210 176.300 0.047 0.000 1.138 232 M CA -0.662 54.665 55.300 0.044 0.000 1.151 232 M CB 1.020 33.533 32.600 -0.145 0.000 1.422 232 M HN 0.231 nan 8.290 nan 0.000 0.471 233 V N 1.777 121.703 119.914 0.019 0.000 2.368 233 V HA 0.338 4.458 4.120 -0.000 0.000 0.266 233 V C 0.289 176.375 176.094 -0.015 0.000 1.045 233 V CA -0.175 62.139 62.300 0.024 0.000 0.899 233 V CB 0.282 32.126 31.823 0.035 0.000 1.006 233 V HN 1.003 nan 8.190 nan 0.000 0.470 234 T N 4.204 118.754 114.554 -0.007 0.000 2.841 234 T HA 0.667 5.017 4.350 -0.000 0.000 0.296 234 T C -3.057 171.608 174.700 -0.059 0.000 1.166 234 T CA -2.067 60.006 62.100 -0.046 0.000 1.007 234 T CB 2.624 71.494 68.868 0.002 0.000 1.253 234 T HN 0.370 nan 8.240 nan 0.000 0.511 235 P HA 0.344 nan 4.420 nan 0.000 0.274 235 P C 0.525 177.723 177.300 -0.170 0.000 1.256 235 P CA -0.072 62.952 63.100 -0.127 0.000 0.795 235 P CB 0.191 31.889 31.700 -0.004 0.000 1.038 236 G N -0.587 107.892 108.800 -0.535 0.000 2.594 236 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.243 236 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.243 236 G C 0.833 175.643 174.900 -0.150 0.000 1.229 236 G CA -0.173 44.520 45.100 -0.679 0.000 0.843 236 G HN 0.597 nan 8.290 nan 0.000 0.578 237 H N 0.989 119.989 119.070 -0.118 0.000 2.390 237 H HA -0.136 4.419 4.556 -0.000 0.000 0.298 237 H C 2.457 177.754 175.328 -0.051 0.000 1.106 237 H CA 0.991 57.008 56.048 -0.052 0.000 1.297 237 H CB 0.357 30.108 29.762 -0.019 0.000 1.375 237 H HN 0.492 nan 8.280 nan 0.000 0.509 238 A N 0.335 123.192 122.820 0.062 0.000 2.379 238 A HA 0.111 4.431 4.320 -0.000 0.000 0.236 238 A C 0.471 178.050 177.584 -0.007 0.000 1.272 238 A CA -0.349 51.701 52.037 0.022 0.000 0.886 238 A CB -0.388 18.626 19.000 0.024 0.000 0.962 238 A HN 0.418 nan 8.150 nan 0.000 0.504 239 C N 1.678 120.962 119.300 -0.027 0.000 2.648 239 C HA 0.306 4.766 4.460 -0.000 0.000 0.419 239 C C 2.333 177.330 174.990 0.012 0.000 1.352 239 C CA 0.754 59.765 59.018 -0.011 0.000 1.816 239 C CB -0.509 27.234 27.740 0.006 0.000 2.598 239 C HN 0.702 nan 8.230 nan 0.000 0.598 240 T N 2.057 116.613 114.554 0.003 0.000 2.904 240 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 240 T C 0.791 175.469 174.700 -0.038 0.000 1.059 240 T CA 0.827 62.918 62.100 -0.014 0.000 1.137 240 T CB -0.183 68.674 68.868 -0.017 0.000 0.879 240 T HN 0.867 nan 8.240 nan 0.000 0.467 241 Q N 1.535 121.310 119.800 -0.042 0.000 2.314 241 Q HA 0.245 4.584 4.340 -0.000 0.000 0.258 241 Q C -0.880 174.981 176.000 -0.233 0.000 0.954 241 Q CA -0.295 55.410 55.803 -0.163 0.000 0.890 241 Q CB 0.557 29.177 28.738 -0.198 0.000 1.210 241 Q HN 0.399 nan 8.270 nan 0.000 0.410 242 K N 2.808 123.004 120.400 -0.340 0.000 2.123 242 K HA 0.386 4.706 4.320 -0.000 0.000 0.259 242 K C -1.346 174.955 176.600 -0.498 0.000 0.960 242 K CA -0.441 55.690 56.287 -0.260 0.000 0.872 242 K CB 1.135 33.543 32.500 -0.153 0.000 1.079 242 K HN 0.461 nan 8.250 nan 0.000 0.440 243 Y N -0.470 119.799 120.300 -0.053 0.000 2.545 243 Y HA 0.209 4.759 4.550 -0.000 0.000 0.348 243 Y C 0.380 176.213 175.900 -0.111 0.000 1.002 243 Y CA -0.955 57.116 58.100 -0.048 0.000 1.039 243 Y CB 2.089 40.541 38.460 -0.013 0.000 1.271 243 Y HN 0.663 nan 8.280 nan 0.000 0.467 244 S N -1.159 114.584 115.700 0.071 0.000 2.652 244 S HA 0.231 4.701 4.470 -0.000 0.000 0.270 244 S C 0.248 174.805 174.600 -0.073 0.000 1.243 244 S CA -0.441 57.717 58.200 -0.070 0.000 0.999 244 S CB 0.681 63.886 63.200 0.008 0.000 0.973 244 S HN 0.815 nan 8.310 nan 0.000 0.544 245 H N 0.290 119.401 119.070 0.068 0.000 2.457 245 H HA 0.016 4.571 4.556 -0.001 0.000 0.294 245 H C 1.589 176.939 175.328 0.036 0.000 1.064 245 H CA 1.692 57.767 56.048 0.045 0.000 1.330 245 H CB -0.020 29.763 29.762 0.035 0.000 1.395 245 H HN 0.636 nan 8.280 nan 0.000 0.541 246 E N 0.723 121.007 120.200 0.140 0.000 2.106 246 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 246 E C 1.862 178.502 176.600 0.066 0.000 0.984 246 E CA 0.956 57.409 56.400 0.090 0.000 0.806 246 E CB 0.038 29.789 29.700 0.085 0.000 0.750 246 E HN 0.587 nan 8.360 nan 0.000 0.458 247 E N 0.096 120.368 120.200 0.119 0.000 2.072 247 E HA -0.080 4.269 4.350 -0.000 0.000 0.190 247 E C 2.091 178.745 176.600 0.089 0.000 0.982 247 E CA 0.663 57.177 56.400 0.190 0.000 0.803 247 E CB -0.104 29.793 29.700 0.328 0.000 0.755 247 E HN 0.252 nan 8.360 nan 0.000 0.453 248 I N 1.338 121.941 120.570 0.056 0.000 2.226 248 I HA -0.266 3.904 4.170 -0.000 0.000 0.245 248 I C 2.556 178.651 176.117 -0.036 0.000 1.100 248 I CA 0.911 62.210 61.300 -0.002 0.000 1.374 248 I CB -0.270 37.739 38.000 0.015 0.000 1.057 248 I HN 0.082 nan 8.210 nan 0.000 0.413 249 A N 0.323 123.127 122.820 -0.026 0.000 1.877 249 A HA -0.266 4.054 4.320 -0.000 0.000 0.216 249 A C 2.272 179.796 177.584 -0.099 0.000 1.186 249 A CA 1.910 53.916 52.037 -0.052 0.000 0.620 249 A CB -0.589 18.402 19.000 -0.014 0.000 0.822 249 A HN 0.372 nan 8.150 nan 0.000 0.443 250 M N 0.314 119.803 119.600 -0.185 0.000 2.086 250 M HA -0.028 4.452 4.480 -0.000 0.000 0.261 250 M C 2.140 178.173 176.300 -0.446 0.000 1.067 250 M CA 1.814 56.874 55.300 -0.401 0.000 1.116 250 M CB -0.666 31.490 32.600 -0.739 0.000 1.348 250 M HN 0.367 nan 8.290 nan 0.000 0.407 251 A N -1.319 121.303 122.820 -0.330 0.000 1.902 251 A HA -0.137 4.182 4.320 -0.000 0.000 0.217 251 A C 2.195 179.775 177.584 -0.008 0.000 1.181 251 A CA 2.257 54.261 52.037 -0.056 0.000 0.623 251 A CB -1.358 17.707 19.000 0.108 0.000 0.818 251 A HN 0.574 nan 8.150 nan 0.000 0.443 252 T N -0.397 114.142 114.554 -0.024 0.000 2.701 252 T HA -0.105 4.245 4.350 -0.000 0.000 0.263 252 T C 1.888 176.633 174.700 0.075 0.000 1.040 252 T CA 1.632 63.747 62.100 0.025 0.000 1.147 252 T CB -0.439 68.404 68.868 -0.041 0.000 0.865 252 T HN 0.141 nan 8.240 nan 0.000 0.426 253 V N 1.606 121.555 119.914 0.057 0.000 2.427 253 V HA -0.171 3.948 4.120 -0.000 0.000 0.248 253 V C 2.767 178.932 176.094 0.119 0.000 1.051 253 V CA 1.879 64.256 62.300 0.128 0.000 1.048 253 V CB -1.127 30.756 31.823 0.099 0.000 0.666 253 V HN 0.539 nan 8.190 nan 0.000 0.456 254 T N 0.461 115.038 114.554 0.038 0.000 2.708 254 T HA -0.155 4.195 4.350 -0.000 0.000 0.266 254 T C 2.116 176.871 174.700 0.092 0.000 1.037 254 T CA 1.654 63.786 62.100 0.055 0.000 1.146 254 T CB -0.443 68.441 68.868 0.027 0.000 0.865 254 T HN 0.569 nan 8.240 nan 0.000 0.435 255 A N 1.346 124.216 122.820 0.083 0.000 1.883 255 A HA -0.050 4.269 4.320 -0.000 0.000 0.217 255 A C 2.317 179.941 177.584 0.066 0.000 1.186 255 A CA 1.397 53.479 52.037 0.074 0.000 0.624 255 A CB -0.937 18.103 19.000 0.068 0.000 0.822 255 A HN 0.488 nan 8.150 nan 0.000 0.444 256 L N -1.424 119.838 121.223 0.065 0.000 2.046 256 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 256 L C 2.819 179.800 176.870 0.185 0.000 1.077 256 L CA 1.506 56.337 54.840 -0.015 0.000 0.747 256 L CB -0.484 41.453 42.059 -0.204 0.000 0.896 256 L HN 0.328 nan 8.230 nan 0.000 0.432 257 R N -0.091 120.607 120.500 0.330 0.000 2.152 257 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 257 R C 2.224 178.630 176.300 0.176 0.000 1.117 257 R CA 1.018 57.315 56.100 0.329 0.000 0.981 257 R CB -0.131 30.284 30.300 0.192 0.000 0.870 257 R HN 0.332 nan 8.270 nan 0.000 0.451 258 R N -0.722 119.851 120.500 0.122 0.000 2.297 258 R HA 0.007 4.347 4.340 -0.000 0.000 0.197 258 R C 1.386 177.719 176.300 0.055 0.000 0.943 258 R CA 1.444 57.590 56.100 0.078 0.000 1.038 258 R CB 0.434 30.776 30.300 0.069 0.000 0.957 258 R HN 0.322 nan 8.270 nan 0.000 0.484 259 T N -4.807 109.776 114.554 0.049 0.000 3.098 259 T HA 0.162 4.512 4.350 -0.000 0.000 0.256 259 T C 0.452 175.084 174.700 -0.112 0.000 0.921 259 T CA -0.302 61.805 62.100 0.012 0.000 0.916 259 T CB 0.302 69.196 68.868 0.044 0.000 1.246 259 T HN -0.179 nan 8.240 nan 0.000 0.511 260 V N 4.565 124.386 119.914 -0.154 0.000 2.368 260 V HA 0.397 4.517 4.120 -0.000 0.000 0.266 260 V C -2.483 173.549 176.094 -0.102 0.000 1.045 260 V CA -1.956 60.080 62.300 -0.441 0.000 0.899 260 V CB 0.596 32.072 31.823 -0.577 0.000 1.006 260 V HN 0.256 nan 8.190 nan 0.000 0.470 261 P HA 0.086 nan 4.420 nan 0.000 0.266 261 P C -1.731 175.644 177.300 0.126 0.000 1.195 261 P CA -1.054 62.003 63.100 -0.072 0.000 0.768 261 P CB 0.197 31.812 31.700 -0.142 0.000 0.838 262 P HA -0.179 nan 4.420 nan 0.000 0.225 262 P C 0.917 178.235 177.300 0.030 0.000 1.148 262 P CA 1.253 64.327 63.100 -0.044 0.000 0.779 262 P CB -0.237 31.359 31.700 -0.174 0.000 0.780 263 A N 0.144 122.975 122.820 0.019 0.000 2.067 263 A HA -0.017 4.302 4.320 -0.000 0.000 0.219 263 A C 1.292 178.871 177.584 -0.009 0.000 1.158 263 A CA 0.540 52.574 52.037 -0.005 0.000 0.661 263 A CB -1.200 17.785 19.000 -0.025 0.000 0.801 263 A HN 0.087 nan 8.150 nan 0.000 0.452 264 V N 1.444 121.383 119.914 0.042 0.000 2.493 264 V HA -0.026 4.093 4.120 -0.000 0.000 0.292 264 V C 1.661 177.768 176.094 0.021 0.000 1.016 264 V CA 0.941 63.242 62.300 0.001 0.000 1.097 264 V CB 0.447 32.229 31.823 -0.068 0.000 0.947 264 V HN 0.563 nan 8.190 nan 0.000 0.479 265 T N 3.730 118.212 114.554 -0.119 0.000 2.788 265 T HA 0.078 4.427 4.350 -0.000 0.000 0.268 265 T C 0.759 175.353 174.700 -0.177 0.000 1.044 265 T CA 1.441 63.396 62.100 -0.242 0.000 1.139 265 T CB -0.021 68.572 68.868 -0.459 0.000 0.867 265 T HN 0.973 nan 8.240 nan 0.000 0.454 266 G N -0.526 108.178 108.800 -0.160 0.000 2.632 266 G HA2 0.507 4.466 3.960 -0.000 0.000 0.292 266 G HA3 0.507 4.466 3.960 -0.000 0.000 0.292 266 G C -2.024 172.720 174.900 -0.261 0.000 1.465 266 G CA -0.658 44.343 45.100 -0.164 0.000 0.824 266 G HN 0.068 nan 8.290 nan 0.000 0.509 267 V N 1.252 120.971 119.914 -0.325 0.000 2.378 267 V HA 0.644 4.763 4.120 -0.000 0.000 0.288 267 V C 0.143 175.916 176.094 -0.535 0.000 1.016 267 V CA -0.431 61.556 62.300 -0.521 0.000 0.840 267 V CB 1.508 32.882 31.823 -0.749 0.000 0.994 267 V HN 1.072 nan 8.190 nan 0.000 0.431 268 T N 1.906 116.181 114.554 -0.464 0.000 2.963 268 T HA 0.588 4.938 4.350 -0.000 0.000 0.343 268 T C -0.453 174.102 174.700 -0.242 0.000 1.146 268 T CA -0.411 61.487 62.100 -0.337 0.000 1.016 268 T CB -0.192 68.516 68.868 -0.266 0.000 1.046 268 T HN 0.128 nan 8.240 nan 0.000 0.496 269 F N 3.234 123.182 119.950 -0.003 0.000 2.563 269 F HA 0.344 4.871 4.527 -0.000 0.000 0.363 269 F C 0.849 176.800 175.800 0.252 0.000 1.123 269 F CA -1.126 56.942 58.000 0.113 0.000 1.307 269 F CB 0.227 39.333 39.000 0.177 0.000 1.115 269 F HN 0.555 nan 8.300 nan 0.000 0.592 270 L N 0.305 121.783 121.223 0.425 0.000 2.379 270 L HA 0.509 4.849 4.340 -0.000 0.000 0.269 270 L C 0.850 177.925 176.870 0.342 0.000 1.084 270 L CA -0.240 54.816 54.840 0.361 0.000 0.802 270 L CB 0.948 43.129 42.059 0.203 0.000 1.175 270 L HN 0.599 nan 8.230 nan 0.000 0.448 271 S N -0.176 115.622 115.700 0.164 0.000 2.470 271 S HA 0.150 4.619 4.470 -0.000 0.000 0.225 271 S C 1.477 176.059 174.600 -0.030 0.000 1.006 271 S CA 0.128 58.237 58.200 -0.151 0.000 0.934 271 S CB -0.857 62.025 63.200 -0.530 0.000 0.778 271 S HN 1.572 nan 8.310 nan 0.000 0.517 272 G N 1.352 110.176 108.800 0.040 0.000 2.416 272 G HA2 0.033 3.992 3.960 -0.000 0.000 0.301 272 G HA3 0.033 3.992 3.960 -0.000 0.000 0.301 272 G C 1.030 175.976 174.900 0.076 0.000 0.985 272 G CA 0.574 45.707 45.100 0.054 0.000 0.934 272 G HN 1.797 nan 8.290 nan 0.000 0.513 273 G N -2.200 106.630 108.800 0.050 0.000 2.238 273 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 273 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 273 G C 0.424 175.342 174.900 0.029 0.000 0.996 273 G CA 0.605 45.751 45.100 0.077 0.000 0.632 273 G HN 1.048 nan 8.290 nan 0.000 0.503 274 Q N 1.471 121.274 119.800 0.005 0.000 2.432 274 Q HA 0.470 4.809 4.340 -0.000 0.000 0.264 274 Q C 1.177 177.132 176.000 -0.075 0.000 1.035 274 Q CA 0.472 56.256 55.803 -0.032 0.000 0.908 274 Q CB 0.770 29.471 28.738 -0.060 0.000 1.280 274 Q HN 0.724 nan 8.270 nan 0.000 0.455 275 S N 0.731 116.395 115.700 -0.059 0.000 2.596 275 S HA 0.006 4.476 4.470 -0.000 0.000 0.260 275 S C 0.697 175.241 174.600 -0.092 0.000 1.336 275 S CA -0.460 57.705 58.200 -0.059 0.000 0.993 275 S CB 0.779 63.959 63.200 -0.032 0.000 0.923 275 S HN 0.670 nan 8.310 nan 0.000 0.567 276 E N 0.486 120.640 120.200 -0.077 0.000 2.058 276 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 276 E C 1.896 178.438 176.600 -0.097 0.000 0.997 276 E CA 1.568 57.909 56.400 -0.097 0.000 0.801 276 E CB -0.191 29.481 29.700 -0.048 0.000 0.746 276 E HN 0.830 nan 8.360 nan 0.000 0.450 277 E N 1.198 121.371 120.200 -0.045 0.000 2.106 277 E HA -0.201 4.148 4.350 -0.000 0.000 0.192 277 E C 1.872 178.455 176.600 -0.028 0.000 0.984 277 E CA 1.292 57.684 56.400 -0.012 0.000 0.806 277 E CB -0.001 29.716 29.700 0.029 0.000 0.750 277 E HN 0.284 nan 8.360 nan 0.000 0.458 278 E N -0.421 119.761 120.200 -0.029 0.000 2.077 278 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 278 E C 1.886 178.454 176.600 -0.053 0.000 0.989 278 E CA 1.149 57.543 56.400 -0.010 0.000 0.800 278 E CB -0.242 29.470 29.700 0.021 0.000 0.746 278 E HN 0.311 nan 8.360 nan 0.000 0.452 279 A N 0.296 123.043 122.820 -0.123 0.000 1.969 279 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 279 A C 2.324 179.871 177.584 -0.062 0.000 1.169 279 A CA 1.650 53.574 52.037 -0.188 0.000 0.635 279 A CB -0.348 18.322 19.000 -0.549 0.000 0.810 279 A HN 0.273 nan 8.150 nan 0.000 0.445 280 S N -0.306 115.329 115.700 -0.108 0.000 2.377 280 S HA -0.006 4.464 4.470 -0.000 0.000 0.223 280 S C 1.805 176.341 174.600 -0.107 0.000 1.030 280 S CA 1.137 59.222 58.200 -0.191 0.000 0.970 280 S CB -0.399 62.510 63.200 -0.484 0.000 0.830 280 S HN 0.542 nan 8.310 nan 0.000 0.473 281 I N 2.287 122.829 120.570 -0.047 0.000 2.179 281 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 281 I C 2.153 178.202 176.117 -0.113 0.000 1.088 281 I CA 0.932 62.185 61.300 -0.078 0.000 1.357 281 I CB -0.432 37.358 38.000 -0.350 0.000 1.051 281 I HN 0.237 nan 8.210 nan 0.000 0.409 282 N N 0.761 119.410 118.700 -0.084 0.000 2.120 282 N HA -0.171 4.569 4.740 -0.000 0.000 0.188 282 N C 1.824 177.307 175.510 -0.046 0.000 1.024 282 N CA 1.155 54.191 53.050 -0.022 0.000 0.852 282 N CB -0.492 37.995 38.487 -0.001 0.000 1.003 282 N HN 0.194 nan 8.380 nan 0.000 0.424 283 L N 1.703 122.913 121.223 -0.021 0.000 2.079 283 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 283 L C 1.797 178.686 176.870 0.032 0.000 1.081 283 L CA 1.651 56.495 54.840 0.006 0.000 0.752 283 L CB -1.057 41.069 42.059 0.112 0.000 0.896 283 L HN 0.118 nan 8.230 nan 0.000 0.433 284 N N -0.336 118.387 118.700 0.038 0.000 2.106 284 N HA -0.149 4.590 4.740 -0.000 0.000 0.188 284 N C 1.846 177.389 175.510 0.055 0.000 1.029 284 N CA 1.656 54.750 53.050 0.074 0.000 0.848 284 N CB -0.284 38.287 38.487 0.140 0.000 1.007 284 N HN 0.454 nan 8.380 nan 0.000 0.423 285 A N 0.493 123.334 122.820 0.035 0.000 1.940 285 A HA -0.096 4.223 4.320 -0.000 0.000 0.219 285 A C 2.319 179.920 177.584 0.028 0.000 1.176 285 A CA 1.178 53.239 52.037 0.039 0.000 0.631 285 A CB -0.847 18.190 19.000 0.062 0.000 0.814 285 A HN 0.426 nan 8.150 nan 0.000 0.446 286 I N 0.012 120.585 120.570 0.006 0.000 2.208 286 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 286 I C 2.038 178.197 176.117 0.070 0.000 1.097 286 I CA 1.228 62.534 61.300 0.010 0.000 1.363 286 I CB -0.324 37.637 38.000 -0.065 0.000 1.051 286 I HN 0.370 nan 8.210 nan 0.000 0.413 287 N N 0.627 119.375 118.700 0.080 0.000 2.457 287 N HA -0.091 4.649 4.740 -0.000 0.000 0.180 287 N C 1.398 176.946 175.510 0.064 0.000 1.050 287 N CA 0.836 53.940 53.050 0.090 0.000 0.906 287 N CB 0.130 38.674 38.487 0.095 0.000 0.968 287 N HN 0.437 nan 8.380 nan 0.000 0.445 288 K N 0.071 120.503 120.400 0.052 0.000 2.393 288 K HA 0.103 4.422 4.320 -0.000 0.000 0.193 288 K C 0.509 177.127 176.600 0.030 0.000 1.026 288 K CA -0.226 56.085 56.287 0.040 0.000 1.064 288 K CB 0.387 32.910 32.500 0.039 0.000 0.833 288 K HN 0.016 nan 8.250 nan 0.000 0.521 289 C N 4.157 123.474 119.300 0.029 0.000 2.517 289 C HA 0.031 4.491 4.460 -0.000 0.000 0.403 289 C C -0.650 174.346 174.990 0.009 0.000 1.467 289 C CA -1.634 57.391 59.018 0.012 0.000 1.542 289 C CB 0.329 28.073 27.740 0.008 0.000 2.482 289 C HN 0.381 nan 8.230 nan 0.000 0.610 290 P HA -0.116 nan 4.420 nan 0.000 0.223 290 P C 0.379 177.672 177.300 -0.013 0.000 1.144 290 P CA 1.149 64.247 63.100 -0.004 0.000 0.783 290 P CB -0.061 31.637 31.700 -0.003 0.000 0.771 291 L N -0.109 121.104 121.223 -0.016 0.000 2.473 291 L HA 0.108 4.448 4.340 -0.000 0.000 0.268 291 L C 1.269 178.121 176.870 -0.030 0.000 1.215 291 L CA -0.725 54.102 54.840 -0.022 0.000 0.823 291 L CB -0.043 42.006 42.059 -0.016 0.000 1.099 291 L HN -0.084 nan 8.230 nan 0.000 0.483 292 L N 2.387 123.575 121.223 -0.058 0.000 2.410 292 L HA 0.123 4.462 4.340 -0.000 0.000 0.273 292 L C -0.361 176.401 176.870 -0.179 0.000 1.144 292 L CA 0.077 54.853 54.840 -0.106 0.000 0.863 292 L CB 0.151 42.139 42.059 -0.119 0.000 1.140 292 L HN 0.546 nan 8.230 nan 0.000 0.463 293 K N 6.750 127.022 120.400 -0.214 0.000 2.527 293 K HA 0.310 4.630 4.320 -0.000 0.000 0.240 293 K C -1.849 174.421 176.600 -0.550 0.000 0.989 293 K CA -1.287 54.783 56.287 -0.361 0.000 0.985 293 K CB 1.220 33.733 32.500 0.022 0.000 1.221 293 K HN 0.414 nan 8.250 nan 0.000 0.458 294 P HA -0.066 nan 4.420 nan 0.000 0.247 294 P C -0.928 175.955 177.300 -0.695 0.000 1.225 294 P CA 0.287 62.873 63.100 -0.857 0.000 0.768 294 P CB 0.153 31.318 31.700 -0.891 0.000 1.020 295 W N -0.867 120.395 121.300 -0.064 0.000 3.031 295 W HA 0.660 5.320 4.660 -0.000 0.000 0.337 295 W C -0.678 175.793 176.519 -0.080 0.000 1.187 295 W CA -1.708 55.581 57.345 -0.092 0.000 1.166 295 W CB 0.957 30.343 29.460 -0.124 0.000 1.437 295 W HN -0.233 nan 8.180 nan 0.000 0.551 296 A N 2.219 125.142 122.820 0.172 0.000 2.511 296 A HA 0.491 4.811 4.320 -0.000 0.000 0.242 296 A C -0.597 177.036 177.584 0.082 0.000 1.069 296 A CA 0.037 52.121 52.037 0.077 0.000 0.763 296 A CB 0.198 19.183 19.000 -0.025 0.000 1.001 296 A HN 0.625 nan 8.150 nan 0.000 0.498 297 L N 3.358 124.650 121.223 0.116 0.000 2.337 297 L HA 0.435 4.775 4.340 -0.000 0.000 0.269 297 L C 0.510 177.473 176.870 0.154 0.000 1.018 297 L CA -0.146 54.789 54.840 0.159 0.000 0.876 297 L CB 1.233 43.486 42.059 0.323 0.000 1.236 297 L HN 0.926 nan 8.230 nan 0.000 0.436 298 T N 1.736 116.316 114.554 0.042 0.000 2.573 298 T HA 0.670 5.020 4.350 -0.000 0.000 0.259 298 T C -1.210 173.506 174.700 0.027 0.000 0.886 298 T CA -0.344 61.772 62.100 0.026 0.000 1.110 298 T CB 1.112 69.862 68.868 -0.196 0.000 1.421 298 T HN 0.208 nan 8.240 nan 0.000 0.523 299 F N 0.048 119.842 119.950 -0.259 0.000 2.579 299 F HA 0.843 5.369 4.527 -0.000 0.000 0.324 299 F C -0.052 175.522 175.800 -0.377 0.000 1.058 299 F CA -1.140 56.536 58.000 -0.541 0.000 0.944 299 F CB 1.825 40.055 39.000 -1.284 0.000 1.245 299 F HN 0.355 nan 8.300 nan 0.000 0.477 300 S N 2.066 117.691 115.700 -0.126 0.000 2.317 300 S HA 0.415 4.885 4.470 -0.000 0.000 0.144 300 S C -1.809 172.977 174.600 0.310 0.000 1.660 300 S CA -0.388 57.833 58.200 0.034 0.000 1.273 300 S CB -0.629 62.582 63.200 0.018 0.000 1.330 300 S HN 0.502 nan 8.310 nan 0.000 0.395 301 Y N 0.923 121.411 120.300 0.313 0.000 2.334 301 Y HA 0.640 5.190 4.550 -0.001 0.000 0.328 301 Y C 1.259 177.254 175.900 0.158 0.000 1.130 301 Y CA -0.671 57.558 58.100 0.214 0.000 1.163 301 Y CB 1.278 39.844 38.460 0.175 0.000 1.207 301 Y HN 0.472 nan 8.280 nan 0.000 0.471 302 G N 2.293 111.254 108.800 0.269 0.000 2.687 302 G HA2 0.021 3.981 3.960 -0.000 0.000 0.222 302 G HA3 0.021 3.981 3.960 -0.000 0.000 0.222 302 G C 1.375 176.352 174.900 0.128 0.000 1.445 302 G CA -0.195 45.003 45.100 0.164 0.000 0.836 302 G HN 0.533 nan 8.290 nan 0.000 0.598 303 R N 0.733 121.280 120.500 0.079 0.000 2.091 303 R HA 0.007 4.347 4.340 -0.000 0.000 0.238 303 R C 2.709 179.021 176.300 0.019 0.000 1.136 303 R CA 1.294 57.421 56.100 0.046 0.000 0.959 303 R CB -0.367 29.943 30.300 0.016 0.000 0.856 303 R HN 0.333 nan 8.270 nan 0.000 0.437 304 A N 0.228 123.016 122.820 -0.053 0.000 2.216 304 A HA -0.033 4.287 4.320 -0.000 0.000 0.214 304 A C 1.760 179.348 177.584 0.007 0.000 1.160 304 A CA 0.946 52.899 52.037 -0.140 0.000 0.725 304 A CB -0.116 18.548 19.000 -0.560 0.000 0.784 304 A HN 0.230 nan 8.150 nan 0.000 0.472 305 L N -2.498 118.800 121.223 0.126 0.000 2.749 305 L HA 0.100 4.440 4.340 -0.000 0.000 0.242 305 L C 2.087 179.097 176.870 0.234 0.000 1.103 305 L CA 0.326 55.289 54.840 0.204 0.000 0.906 305 L CB 0.202 42.452 42.059 0.318 0.000 1.228 305 L HN 0.380 nan 8.230 nan 0.000 0.517 306 Q N -0.681 119.219 119.800 0.167 0.000 2.316 306 Q HA 0.212 4.551 4.340 -0.000 0.000 0.235 306 Q C 2.184 178.283 176.000 0.164 0.000 0.863 306 Q CA 0.555 56.467 55.803 0.181 0.000 0.939 306 Q CB 0.542 29.400 28.738 0.201 0.000 1.108 306 Q HN 0.380 nan 8.270 nan 0.000 0.522 307 A N 1.503 124.387 122.820 0.106 0.000 1.873 307 A HA -0.321 3.998 4.320 -0.000 0.000 0.219 307 A C 2.230 179.867 177.584 0.088 0.000 1.269 307 A CA 2.509 54.590 52.037 0.075 0.000 0.671 307 A CB -1.016 18.006 19.000 0.037 0.000 0.842 307 A HN 0.299 nan 8.150 nan 0.000 0.460 308 S N -0.463 115.290 115.700 0.088 0.000 2.383 308 S HA 0.047 4.517 4.470 -0.000 0.000 0.227 308 S C 2.275 176.956 174.600 0.135 0.000 1.026 308 S CA 1.188 59.443 58.200 0.092 0.000 0.981 308 S CB -0.548 62.697 63.200 0.075 0.000 0.818 308 S HN 0.876 nan 8.310 nan 0.000 0.472 309 A N 1.561 124.486 122.820 0.175 0.000 1.877 309 A HA -0.074 4.245 4.320 -0.000 0.000 0.216 309 A C 2.128 179.889 177.584 0.294 0.000 1.186 309 A CA 1.455 53.629 52.037 0.227 0.000 0.620 309 A CB -0.825 18.318 19.000 0.238 0.000 0.822 309 A HN 0.414 nan 8.150 nan 0.000 0.443 310 L N -0.163 121.227 121.223 0.277 0.000 2.042 310 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 310 L C 2.366 179.346 176.870 0.185 0.000 1.076 310 L CA 2.633 57.608 54.840 0.224 0.000 0.749 310 L CB -0.429 41.667 42.059 0.062 0.000 0.893 310 L HN 0.469 nan 8.230 nan 0.000 0.432 311 K N -1.011 119.463 120.400 0.123 0.000 2.057 311 K HA -0.130 4.190 4.320 -0.000 0.000 0.206 311 K C 2.010 178.668 176.600 0.097 0.000 1.050 311 K CA 1.175 57.505 56.287 0.073 0.000 0.935 311 K CB -0.223 32.307 32.500 0.051 0.000 0.715 311 K HN 0.429 nan 8.250 nan 0.000 0.439 312 A N 0.495 123.403 122.820 0.146 0.000 1.933 312 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 312 A C 1.849 179.569 177.584 0.226 0.000 1.175 312 A CA 1.415 53.546 52.037 0.156 0.000 0.628 312 A CB -0.887 18.209 19.000 0.160 0.000 0.814 312 A HN 0.716 nan 8.150 nan 0.000 0.444 313 W N 0.187 121.535 121.300 0.079 0.000 2.408 313 W HA 0.146 4.805 4.660 -0.001 0.000 0.311 313 W C 1.641 178.192 176.519 0.054 0.000 1.190 313 W CA 1.732 59.138 57.345 0.101 0.000 1.321 313 W CB -0.710 28.844 29.460 0.157 0.000 1.143 313 W HN 0.679 nan 8.180 nan 0.000 0.501 314 G N 0.014 108.715 108.800 -0.165 0.000 2.212 314 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.267 314 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.267 314 G C 1.293 175.730 174.900 -0.773 0.000 1.002 314 G CA 1.281 46.154 45.100 -0.377 0.000 0.729 314 G HN 1.591 nan 8.290 nan 0.000 0.517 315 G N -1.622 106.111 108.800 -1.780 0.000 2.143 315 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.249 315 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.249 315 G C 0.178 174.555 174.900 -0.872 0.000 0.981 315 G CA 0.990 44.998 45.100 -1.820 0.000 0.665 315 G HN 1.075 nan 8.290 nan 0.000 0.528 316 K N 0.572 120.613 120.400 -0.599 0.000 2.293 316 K HA 0.357 4.677 4.320 -0.000 0.000 0.267 316 K C 1.498 178.215 176.600 0.195 0.000 1.010 316 K CA -0.246 55.965 56.287 -0.127 0.000 0.875 316 K CB 1.311 33.765 32.500 -0.077 0.000 1.106 316 K HN 0.366 nan 8.250 nan 0.000 0.450 317 K N 1.527 122.003 120.400 0.126 0.000 2.281 317 K HA -0.214 4.105 4.320 -0.000 0.000 0.203 317 K C 0.433 177.199 176.600 0.275 0.000 1.046 317 K CA 1.536 57.954 56.287 0.219 0.000 0.938 317 K CB 0.058 32.556 32.500 -0.005 0.000 0.737 317 K HN 0.401 nan 8.250 nan 0.000 0.458 318 E N 1.335 121.638 120.200 0.172 0.000 2.204 318 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 318 E C 0.932 177.635 176.600 0.173 0.000 0.989 318 E CA 0.916 57.401 56.400 0.142 0.000 0.824 318 E CB -0.102 29.648 29.700 0.084 0.000 0.756 318 E HN 0.408 nan 8.360 nan 0.000 0.477 319 N N 0.451 119.292 118.700 0.235 0.000 2.314 319 N HA 0.019 4.759 4.740 -0.000 0.000 0.200 319 N C 1.180 176.866 175.510 0.293 0.000 1.135 319 N CA -0.005 53.190 53.050 0.243 0.000 0.835 319 N CB 0.339 38.970 38.487 0.239 0.000 0.989 319 N HN 0.113 nan 8.380 nan 0.000 0.478 320 L N 1.589 122.996 121.223 0.307 0.000 1.990 320 L HA -0.200 4.139 4.340 -0.000 0.000 0.213 320 L C 1.966 178.907 176.870 0.118 0.000 1.072 320 L CA 1.915 56.885 54.840 0.217 0.000 0.755 320 L CB -0.272 41.910 42.059 0.204 0.000 0.889 320 L HN -0.081 nan 8.230 nan 0.000 0.432 321 K N -0.180 120.285 120.400 0.110 0.000 2.063 321 K HA -0.091 4.229 4.320 -0.000 0.000 0.208 321 K C 2.110 178.761 176.600 0.085 0.000 1.048 321 K CA 1.540 57.874 56.287 0.078 0.000 0.928 321 K CB -0.933 31.610 32.500 0.071 0.000 0.713 321 K HN 0.511 nan 8.250 nan 0.000 0.442 322 A N 1.416 124.300 122.820 0.105 0.000 1.930 322 A HA -0.046 4.273 4.320 -0.000 0.000 0.217 322 A C 2.427 180.084 177.584 0.121 0.000 1.175 322 A CA 1.938 54.037 52.037 0.103 0.000 0.627 322 A CB -0.529 18.535 19.000 0.106 0.000 0.815 322 A HN 0.308 nan 8.150 nan 0.000 0.443 323 A N -0.628 122.286 122.820 0.157 0.000 1.898 323 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 323 A C 2.117 179.783 177.584 0.136 0.000 1.181 323 A CA 1.579 53.724 52.037 0.179 0.000 0.620 323 A CB -0.556 18.587 19.000 0.239 0.000 0.819 323 A HN 0.638 nan 8.150 nan 0.000 0.442 324 Q N -0.851 119.005 119.800 0.094 0.000 2.119 324 Q HA -0.152 4.188 4.340 -0.000 0.000 0.201 324 Q C 1.914 177.984 176.000 0.117 0.000 0.972 324 Q CA 1.145 57.009 55.803 0.102 0.000 0.847 324 Q CB -0.133 28.635 28.738 0.050 0.000 0.903 324 Q HN 0.559 nan 8.270 nan 0.000 0.433 325 E N 0.660 120.910 120.200 0.082 0.000 2.153 325 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 325 E C 1.818 178.450 176.600 0.053 0.000 0.988 325 E CA 0.864 57.296 56.400 0.054 0.000 0.811 325 E CB 0.194 29.924 29.700 0.049 0.000 0.746 325 E HN 0.320 nan 8.360 nan 0.000 0.466 326 E N -0.152 120.101 120.200 0.089 0.000 2.072 326 E HA -0.165 4.185 4.350 -0.000 0.000 0.191 326 E C 1.983 178.643 176.600 0.099 0.000 0.985 326 E CA 0.635 57.089 56.400 0.089 0.000 0.801 326 E CB -0.581 29.188 29.700 0.116 0.000 0.750 326 E HN 0.355 nan 8.360 nan 0.000 0.452 327 Y N 1.794 122.103 120.300 0.015 0.000 2.145 327 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 327 Y C 2.202 178.094 175.900 -0.014 0.000 1.145 327 Y CA 1.043 59.141 58.100 -0.003 0.000 1.148 327 Y CB -0.509 37.935 38.460 -0.027 0.000 0.981 327 Y HN -0.202 nan 8.280 nan 0.000 0.507 328 V N 1.136 120.879 119.914 -0.284 0.000 2.332 328 V HA -0.329 3.790 4.120 -0.000 0.000 0.248 328 V C 2.363 178.313 176.094 -0.241 0.000 1.055 328 V CA 2.366 64.455 62.300 -0.352 0.000 1.038 328 V CB -0.675 31.063 31.823 -0.141 0.000 0.651 328 V HN 0.341 nan 8.190 nan 0.000 0.450 329 K N -0.346 119.979 120.400 -0.125 0.000 2.063 329 K HA -0.170 4.150 4.320 -0.000 0.000 0.208 329 K C 2.418 178.949 176.600 -0.115 0.000 1.048 329 K CA 1.219 57.458 56.287 -0.079 0.000 0.928 329 K CB -0.213 32.273 32.500 -0.023 0.000 0.713 329 K HN 0.286 nan 8.250 nan 0.000 0.442 330 R N 0.318 120.735 120.500 -0.139 0.000 2.090 330 R HA 0.007 4.347 4.340 -0.000 0.000 0.228 330 R C 2.204 178.340 176.300 -0.274 0.000 1.110 330 R CA 1.241 57.241 56.100 -0.168 0.000 0.973 330 R CB -0.963 29.288 30.300 -0.082 0.000 0.869 330 R HN 0.221 nan 8.270 nan 0.000 0.440 331 A N 1.263 123.875 122.820 -0.347 0.000 1.902 331 A HA -0.091 4.229 4.320 -0.000 0.000 0.217 331 A C 2.371 179.816 177.584 -0.231 0.000 1.181 331 A CA 1.131 52.965 52.037 -0.338 0.000 0.623 331 A CB -0.573 18.132 19.000 -0.491 0.000 0.818 331 A HN 0.187 nan 8.150 nan 0.000 0.443 332 L N -0.862 120.247 121.223 -0.190 0.000 2.056 332 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 332 L C 3.128 179.932 176.870 -0.109 0.000 1.078 332 L CA 1.052 55.828 54.840 -0.105 0.000 0.749 332 L CB -0.585 41.435 42.059 -0.065 0.000 0.901 332 L HN 0.438 nan 8.230 nan 0.000 0.433 333 A N 0.286 123.002 122.820 -0.173 0.000 1.877 333 A HA -0.213 4.106 4.320 -0.000 0.000 0.216 333 A C 2.055 179.321 177.584 -0.529 0.000 1.186 333 A CA 1.941 53.775 52.037 -0.338 0.000 0.620 333 A CB -0.593 18.135 19.000 -0.453 0.000 0.822 333 A HN 0.455 nan 8.150 nan 0.000 0.443 334 N N -0.231 118.160 118.700 -0.515 0.000 2.331 334 N HA -0.095 4.645 4.740 -0.000 0.000 0.180 334 N C 1.945 177.304 175.510 -0.252 0.000 1.019 334 N CA 1.265 53.949 53.050 -0.610 0.000 0.881 334 N CB -0.267 37.439 38.487 -1.302 0.000 0.972 334 N HN 0.497 nan 8.380 nan 0.000 0.435 335 S N 0.924 116.565 115.700 -0.097 0.000 2.368 335 S HA 0.049 4.518 4.470 -0.000 0.000 0.225 335 S C 2.000 176.639 174.600 0.065 0.000 1.030 335 S CA 0.559 58.821 58.200 0.104 0.000 0.999 335 S CB -0.071 63.167 63.200 0.063 0.000 0.844 335 S HN 0.201 nan 8.310 nan 0.000 0.459 336 L N 0.909 122.147 121.223 0.025 0.000 2.072 336 L HA 0.008 4.348 4.340 -0.000 0.000 0.205 336 L C 2.957 179.881 176.870 0.089 0.000 1.079 336 L CA 1.089 55.978 54.840 0.081 0.000 0.752 336 L CB -0.697 41.462 42.059 0.167 0.000 0.906 336 L HN 0.402 nan 8.230 nan 0.000 0.436 337 A N 0.121 122.948 122.820 0.012 0.000 1.902 337 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 337 A C 2.333 179.965 177.584 0.079 0.000 1.181 337 A CA 1.696 53.748 52.037 0.026 0.000 0.623 337 A CB -1.170 17.750 19.000 -0.134 0.000 0.818 337 A HN 0.714 nan 8.150 nan 0.000 0.443 338 C N -1.675 117.692 119.300 0.112 0.000 2.511 338 C HA 0.230 4.689 4.460 -0.000 0.000 0.277 338 C C 1.649 176.699 174.990 0.101 0.000 1.451 338 C CA 0.537 59.641 59.018 0.143 0.000 1.735 338 C CB -1.656 26.198 27.740 0.190 0.000 1.704 338 C HN 0.617 nan 8.230 nan 0.000 0.571 339 Q N -0.001 119.852 119.800 0.088 0.000 2.164 339 Q HA 0.273 4.613 4.340 -0.000 0.000 0.226 339 Q C 1.504 177.546 176.000 0.069 0.000 0.813 339 Q CA 0.460 56.304 55.803 0.070 0.000 0.978 339 Q CB 0.871 29.645 28.738 0.060 0.000 1.149 339 Q HN 0.737 nan 8.270 nan 0.000 0.489 340 G N 2.074 110.923 108.800 0.081 0.000 2.160 340 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.251 340 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.251 340 G C 0.479 175.424 174.900 0.076 0.000 1.008 340 G CA 0.651 45.797 45.100 0.077 0.000 0.724 340 G HN 0.265 nan 8.290 nan 0.000 0.514 341 K N -0.932 119.523 120.400 0.092 0.000 2.414 341 K HA 0.230 4.549 4.320 -0.000 0.000 0.204 341 K C 0.257 176.928 176.600 0.118 0.000 1.026 341 K CA -0.656 55.680 56.287 0.080 0.000 1.108 341 K CB 0.627 33.166 32.500 0.064 0.000 0.855 341 K HN 0.362 nan 8.250 nan 0.000 0.517 342 Y N 2.478 122.774 120.300 -0.007 0.000 2.377 342 Y HA 0.100 4.649 4.550 -0.000 0.000 0.330 342 Y C 0.174 176.060 175.900 -0.023 0.000 1.108 342 Y CA -0.208 57.880 58.100 -0.019 0.000 1.308 342 Y CB 0.576 39.019 38.460 -0.029 0.000 1.216 342 Y HN 0.048 nan 8.280 nan 0.000 0.518 343 T N 4.332 118.542 114.554 -0.572 0.000 2.883 343 T HA 0.408 4.758 4.350 -0.000 0.000 0.301 343 T C -2.531 171.751 174.700 -0.698 0.000 1.158 343 T CA -1.836 59.960 62.100 -0.506 0.000 1.007 343 T CB 2.171 70.903 68.868 -0.227 0.000 1.186 343 T HN 0.373 nan 8.240 nan 0.000 0.499 344 P HA 0.113 nan 4.420 nan 0.000 0.241 344 P C 0.705 177.884 177.300 -0.203 0.000 1.191 344 P CA 0.103 62.989 63.100 -0.357 0.000 0.771 344 P CB 0.106 31.678 31.700 -0.213 0.000 0.929 345 S N 0.261 115.854 115.700 -0.178 0.000 4.117 345 S HA 0.387 4.856 4.470 -0.000 0.000 0.191 345 S C 1.364 175.913 174.600 -0.084 0.000 1.308 345 S CA 0.294 58.432 58.200 -0.103 0.000 0.906 345 S CB -1.924 61.225 63.200 -0.084 0.000 1.565 345 S HN 0.408 nan 8.310 nan 0.000 0.439 346 G N 3.302 112.062 108.800 -0.068 0.000 2.665 346 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.326 346 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.326 346 G C -0.307 174.583 174.900 -0.016 0.000 1.231 346 G CA 0.522 45.605 45.100 -0.029 0.000 0.992 346 G HN 0.676 nan 8.290 nan 0.000 0.549 347 Q N 0.790 120.588 119.800 -0.004 0.000 2.490 347 Q HA 0.647 4.987 4.340 -0.000 0.000 0.255 347 Q C 0.229 176.232 176.000 0.004 0.000 0.997 347 Q CA -0.011 55.802 55.803 0.017 0.000 0.709 347 Q CB 1.652 30.408 28.738 0.030 0.000 1.255 347 Q HN 0.941 nan 8.270 nan 0.000 0.486 348 A N 1.432 124.248 122.820 -0.006 0.000 2.580 348 A HA 0.986 5.305 4.320 -0.000 0.000 0.275 348 A C -0.022 177.566 177.584 0.008 0.000 1.321 348 A CA -0.392 51.640 52.037 -0.008 0.000 0.924 348 A CB 1.083 20.067 19.000 -0.026 0.000 1.512 348 A HN 0.602 nan 8.150 nan 0.000 0.492 349 G N -2.153 106.650 108.800 0.005 0.000 2.741 349 G HA2 0.662 4.622 3.960 -0.000 0.000 0.293 349 G HA3 0.662 4.622 3.960 -0.000 0.000 0.293 349 G C -0.146 174.760 174.900 0.010 0.000 1.457 349 G CA 0.458 45.565 45.100 0.013 0.000 1.098 349 G HN 2.324 nan 8.290 nan 0.000 0.536 350 A N 0.162 122.991 122.820 0.015 0.000 1.848 350 A HA 0.356 4.676 4.320 -0.000 0.000 0.241 350 A C 1.102 178.690 177.584 0.006 0.000 1.341 350 A CA 0.775 52.819 52.037 0.013 0.000 0.706 350 A CB -1.300 17.706 19.000 0.011 0.000 1.189 350 A HN 2.671 nan 8.150 nan 0.000 0.259 351 A N 2.191 125.014 122.820 0.005 0.000 2.387 351 A HA 0.713 5.032 4.320 -0.000 0.000 0.251 351 A C 1.233 178.817 177.584 -0.000 0.000 1.113 351 A CA 0.477 52.512 52.037 -0.005 0.000 0.794 351 A CB -0.105 18.890 19.000 -0.009 0.000 1.069 351 A HN 2.627 nan 8.150 nan 0.000 0.506 352 A N 1.191 124.008 122.820 -0.004 0.000 2.524 352 A HA 0.475 4.795 4.320 -0.000 0.000 0.250 352 A C 0.979 178.568 177.584 0.009 0.000 1.078 352 A CA 0.360 52.398 52.037 0.001 0.000 0.761 352 A CB -0.807 18.192 19.000 -0.002 0.000 1.012 352 A HN 1.799 nan 8.150 nan 0.000 0.500 353 S N 1.696 117.403 115.700 0.012 0.000 2.600 353 S HA 0.407 4.877 4.470 -0.000 0.000 0.265 353 S C 0.416 175.028 174.600 0.021 0.000 1.325 353 S CA 0.459 58.670 58.200 0.018 0.000 1.002 353 S CB 1.572 64.782 63.200 0.017 0.000 0.921 353 S HN 0.847 nan 8.310 nan 0.000 0.554 354 E N 0.581 120.798 120.200 0.029 0.000 3.387 354 E HA 0.325 4.674 4.350 -0.000 0.000 0.200 354 E C 0.021 176.650 176.600 0.049 0.000 1.248 354 E CA 0.708 57.130 56.400 0.036 0.000 1.240 354 E CB 0.647 30.369 29.700 0.037 0.000 2.409 354 E HN 0.909 nan 8.360 nan 0.000 0.533 355 S N -1.170 114.567 115.700 0.062 0.000 2.752 355 S HA 0.554 5.024 4.470 -0.000 0.000 0.284 355 S C -0.810 173.844 174.600 0.089 0.000 1.189 355 S CA -0.786 57.465 58.200 0.085 0.000 0.835 355 S CB 0.726 64.004 63.200 0.129 0.000 1.192 355 S HN 0.154 nan 8.310 nan 0.000 0.506 356 L N 0.587 121.873 121.223 0.104 0.000 3.320 356 L HA 0.423 4.763 4.340 -0.000 0.000 0.331 356 L C 0.310 177.248 176.870 0.113 0.000 1.306 356 L CA -0.120 54.773 54.840 0.087 0.000 0.892 356 L CB 0.158 42.241 42.059 0.040 0.000 1.337 356 L HN 0.679 nan 8.230 nan 0.000 0.604 357 F N 2.122 122.090 119.950 0.030 0.000 2.051 357 F HA -0.064 4.463 4.527 -0.001 0.000 0.296 357 F C 1.580 177.407 175.800 0.045 0.000 1.122 357 F CA 1.097 59.118 58.000 0.034 0.000 1.201 357 F CB 0.205 39.224 39.000 0.032 0.000 0.978 357 F HN 0.078 nan 8.300 nan 0.000 0.472 358 I N -0.217 120.586 120.570 0.389 0.000 3.246 358 I HA 0.237 4.406 4.170 -0.000 0.000 0.280 358 I C 0.214 176.434 176.117 0.171 0.000 1.239 358 I CA -0.219 61.249 61.300 0.279 0.000 1.336 358 I CB 0.379 38.517 38.000 0.229 0.000 1.383 358 I HN 0.177 nan 8.210 nan 0.000 0.617 359 S N 0.862 116.659 115.700 0.163 0.000 2.599 359 S HA 0.393 4.863 4.470 -0.000 0.000 0.294 359 S C -0.036 174.637 174.600 0.122 0.000 1.094 359 S CA -0.451 57.798 58.200 0.081 0.000 0.931 359 S CB 1.636 64.899 63.200 0.105 0.000 1.093 359 S HN 0.857 nan 8.310 nan 0.000 0.488 360 N N -0.621 118.053 118.700 -0.044 0.000 2.336 360 N HA 0.029 4.768 4.740 -0.000 0.000 0.189 360 N C 0.766 176.360 175.510 0.139 0.000 1.113 360 N CA 0.090 53.201 53.050 0.102 0.000 0.858 360 N CB -0.425 38.017 38.487 -0.074 0.000 0.970 360 N HN 0.680 nan 8.380 nan 0.000 0.471 361 H N -0.054 119.131 119.070 0.193 0.000 2.546 361 H HA 0.225 4.781 4.556 -0.001 0.000 0.277 361 H C 1.130 176.517 175.328 0.098 0.000 1.004 361 H CA 0.896 57.021 56.048 0.129 0.000 1.231 361 H CB 0.112 29.923 29.762 0.082 0.000 1.382 361 H HN 0.517 nan 8.280 nan 0.000 0.580 362 A N -0.098 122.817 122.820 0.157 0.000 2.302 362 A HA 0.184 4.504 4.320 -0.000 0.000 0.219 362 A C -0.164 177.244 177.584 -0.293 0.000 1.243 362 A CA -0.094 51.900 52.037 -0.072 0.000 0.856 362 A CB -0.218 18.681 19.000 -0.168 0.000 0.893 362 A HN 0.137 nan 8.150 nan 0.000 0.491 363 Y N 0.000 120.353 120.300 0.089 0.000 2.660 363 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 363 Y CA 0.000 58.148 58.100 0.079 0.000 1.940 363 Y CB 0.000 38.496 38.460 0.060 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758