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 2qut_1_D 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 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 0.000 177.134 177.300 -0.277 0.000 1.155 1 P CA 0.000 63.012 63.100 -0.146 0.000 0.800 1 P CB 0.000 31.576 31.700 -0.207 0.000 0.726 2 H N 1.061 120.114 119.070 -0.029 0.000 2.476 2 H HA 0.478 5.027 4.556 -0.013 0.000 0.328 2 H C -0.284 174.893 175.328 -0.251 0.000 1.073 2 H CA -0.373 55.599 56.048 -0.126 0.000 1.229 2 H CB 2.363 32.063 29.762 -0.103 0.000 1.432 2 H HN -0.012 nan 8.280 nan 0.000 0.477 3 S N 2.830 118.419 115.700 -0.185 0.000 2.548 3 S HA 0.108 4.571 4.470 -0.012 0.000 0.277 3 S C -0.263 174.042 174.600 -0.492 0.000 1.315 3 S CA -0.339 57.708 58.200 -0.255 0.000 1.050 3 S CB 0.077 63.188 63.200 -0.148 0.000 0.918 3 S HN 0.574 nan 8.310 nan 0.000 0.497 4 H N 4.156 123.158 119.070 -0.113 0.000 2.448 4 H HA 0.277 4.826 4.556 -0.013 0.000 0.237 4 H C -2.416 172.842 175.328 -0.116 0.000 1.391 4 H CA -1.547 54.444 56.048 -0.095 0.000 1.477 4 H CB 0.135 29.845 29.762 -0.087 0.000 1.520 4 H HN 0.528 nan 8.280 nan 0.000 0.502 5 P HA -0.109 nan 4.420 nan 0.000 0.255 5 P C 0.834 178.120 177.300 -0.023 0.000 1.132 5 P CA 0.337 63.412 63.100 -0.041 0.000 0.766 5 P CB 0.599 32.275 31.700 -0.040 0.000 0.715 6 A N 4.159 126.965 122.820 -0.025 0.000 2.016 6 A HA 0.089 4.401 4.320 -0.012 0.000 0.217 6 A C 0.713 178.286 177.584 -0.019 0.000 1.162 6 A CA 0.965 53.003 52.037 0.001 0.000 0.662 6 A CB -0.106 18.921 19.000 0.045 0.000 0.812 6 A HN 0.503 nan 8.150 nan 0.000 0.450 7 L N -0.254 120.938 121.223 -0.052 0.000 2.388 7 L HA 0.408 4.741 4.340 -0.012 0.000 0.264 7 L C 0.192 176.998 176.870 -0.106 0.000 0.998 7 L CA -0.840 53.945 54.840 -0.091 0.000 0.817 7 L CB 2.344 44.305 42.059 -0.165 0.000 1.338 7 L HN 0.220 nan 8.230 nan 0.000 0.414 8 T N -2.287 112.211 114.554 -0.093 0.000 2.847 8 T HA 0.338 4.680 4.350 -0.012 0.000 0.279 8 T C -2.108 172.525 174.700 -0.112 0.000 0.984 8 T CA -1.737 60.314 62.100 -0.082 0.000 0.988 8 T CB 1.520 70.356 68.868 -0.054 0.000 1.040 8 T HN 0.299 nan 8.240 nan 0.000 0.528 9 P HA -0.042 nan 4.420 nan 0.000 0.216 9 P C 1.191 178.444 177.300 -0.078 0.000 1.150 9 P CA 0.961 64.008 63.100 -0.088 0.000 0.837 9 P CB 0.054 31.722 31.700 -0.052 0.000 0.786 10 E N -0.523 119.643 120.200 -0.058 0.000 2.072 10 E HA -0.183 4.160 4.350 -0.012 0.000 0.191 10 E C 2.148 178.721 176.600 -0.045 0.000 0.985 10 E CA 1.197 57.573 56.400 -0.040 0.000 0.801 10 E CB -0.730 28.954 29.700 -0.028 0.000 0.750 10 E HN 0.381 nan 8.360 nan 0.000 0.452 11 Q N 0.400 120.160 119.800 -0.067 0.000 2.079 11 Q HA -0.102 4.231 4.340 -0.012 0.000 0.200 11 Q C 2.023 177.961 176.000 -0.103 0.000 0.974 11 Q CA 1.150 56.913 55.803 -0.067 0.000 0.840 11 Q CB -0.083 28.610 28.738 -0.074 0.000 0.898 11 Q HN 0.169 nan 8.270 nan 0.000 0.430 12 K N 0.949 121.212 120.400 -0.227 0.000 2.026 12 K HA -0.181 4.131 4.320 -0.012 0.000 0.208 12 K C 2.092 178.672 176.600 -0.033 0.000 1.048 12 K CA 1.150 57.185 56.287 -0.421 0.000 0.929 12 K CB -0.114 31.963 32.500 -0.706 0.000 0.713 12 K HN 0.045 nan 8.250 nan 0.000 0.439 13 K N 1.542 121.932 120.400 -0.016 0.000 2.032 13 K HA -0.258 4.054 4.320 -0.012 0.000 0.209 13 K C 2.166 178.807 176.600 0.068 0.000 1.048 13 K CA 1.882 58.196 56.287 0.044 0.000 0.927 13 K CB -0.016 32.490 32.500 0.010 0.000 0.712 13 K HN 0.169 nan 8.250 nan 0.000 0.441 14 E N 0.570 120.797 120.200 0.045 0.000 2.058 14 E HA -0.221 4.122 4.350 -0.012 0.000 0.194 14 E C 2.113 178.770 176.600 0.094 0.000 0.997 14 E CA 1.392 57.826 56.400 0.056 0.000 0.801 14 E CB -0.113 29.610 29.700 0.037 0.000 0.746 14 E HN 0.336 nan 8.360 nan 0.000 0.450 15 L N 0.381 121.679 121.223 0.125 0.000 2.017 15 L HA -0.165 4.168 4.340 -0.012 0.000 0.208 15 L C 2.860 179.853 176.870 0.206 0.000 1.073 15 L CA 1.284 56.228 54.840 0.173 0.000 0.745 15 L CB -0.545 41.658 42.059 0.240 0.000 0.894 15 L HN 0.199 nan 8.230 nan 0.000 0.432 16 S N -0.286 115.589 115.700 0.291 0.000 2.356 16 S HA -0.208 4.255 4.470 -0.012 0.000 0.223 16 S C 1.653 176.436 174.600 0.305 0.000 1.032 16 S CA 1.681 60.062 58.200 0.302 0.000 1.005 16 S CB -0.224 63.168 63.200 0.321 0.000 0.867 16 S HN 0.389 nan 8.310 nan 0.000 0.449 17 D N 1.237 121.736 120.400 0.165 0.000 2.117 17 D HA -0.054 4.579 4.640 -0.012 0.000 0.197 17 D C 1.911 178.279 176.300 0.114 0.000 0.987 17 D CA 1.174 55.236 54.000 0.104 0.000 0.829 17 D CB -0.464 40.366 40.800 0.050 0.000 0.961 17 D HN 0.459 nan 8.370 nan 0.000 0.460 18 I N 1.145 121.773 120.570 0.097 0.000 2.163 18 I HA -0.288 3.875 4.170 -0.012 0.000 0.243 18 I C 2.477 178.603 176.117 0.016 0.000 1.085 18 I CA 1.202 62.540 61.300 0.064 0.000 1.347 18 I CB -0.245 37.805 38.000 0.082 0.000 1.044 18 I HN -0.064 nan 8.210 nan 0.000 0.408 19 A N 0.077 122.908 122.820 0.018 0.000 1.902 19 A HA -0.267 4.045 4.320 -0.012 0.000 0.217 19 A C 2.045 179.538 177.584 -0.152 0.000 1.181 19 A CA 1.909 53.886 52.037 -0.100 0.000 0.623 19 A CB -1.033 17.895 19.000 -0.119 0.000 0.818 19 A HN 0.456 nan 8.150 nan 0.000 0.443 20 H N -0.767 118.265 119.070 -0.063 0.000 2.389 20 H HA 0.021 4.570 4.556 -0.012 0.000 0.299 20 H C 2.325 177.608 175.328 -0.074 0.000 1.081 20 H CA 1.528 57.540 56.048 -0.061 0.000 1.345 20 H CB -0.037 29.705 29.762 -0.034 0.000 1.393 20 H HN 0.394 nan 8.280 nan 0.000 0.520 21 R N 0.153 120.682 120.500 0.049 0.000 2.081 21 R HA -0.104 4.229 4.340 -0.012 0.000 0.235 21 R C 2.166 178.418 176.300 -0.080 0.000 1.131 21 R CA 1.507 57.603 56.100 -0.007 0.000 0.960 21 R CB -0.329 29.971 30.300 -0.001 0.000 0.856 21 R HN 0.350 nan 8.270 nan 0.000 0.436 22 I N 0.721 121.199 120.570 -0.153 0.000 2.226 22 I HA -0.190 3.973 4.170 -0.012 0.000 0.245 22 I C 1.783 177.744 176.117 -0.260 0.000 1.100 22 I CA 1.172 62.312 61.300 -0.267 0.000 1.374 22 I CB -0.067 37.657 38.000 -0.460 0.000 1.057 22 I HN 0.047 nan 8.210 nan 0.000 0.413 23 V N -1.471 118.311 119.914 -0.220 0.000 3.099 23 V HA 0.544 4.656 4.120 -0.012 0.000 0.356 23 V C 0.856 176.877 176.094 -0.122 0.000 1.364 23 V CA -0.777 61.399 62.300 -0.206 0.000 1.229 23 V CB -1.027 30.667 31.823 -0.216 0.000 1.227 23 V HN 0.160 nan 8.190 nan 0.000 0.493 24 A N 2.463 125.232 122.820 -0.085 0.000 2.547 24 A HA 0.422 4.734 4.320 -0.012 0.000 0.233 24 A C -1.621 175.942 177.584 -0.035 0.000 1.067 24 A CA -0.571 51.446 52.037 -0.033 0.000 0.763 24 A CB -0.607 18.379 19.000 -0.022 0.000 1.007 24 A HN 0.548 nan 8.150 nan 0.000 0.506 25 P HA 0.034 nan 4.420 nan 0.000 0.261 25 P C 0.965 178.267 177.300 0.003 0.000 1.173 25 P CA 1.709 64.810 63.100 0.001 0.000 0.760 25 P CB 0.276 31.983 31.700 0.011 0.000 0.783 26 G N 2.345 111.155 108.800 0.017 0.000 2.212 26 G HA2 -0.256 3.696 3.960 -0.012 0.000 0.266 26 G HA3 -0.256 3.696 3.960 -0.012 0.000 0.266 26 G C 0.102 175.027 174.900 0.041 0.000 0.978 26 G CA 0.190 45.313 45.100 0.039 0.000 0.632 26 G HN 0.594 nan 8.290 nan 0.000 0.537 27 K N 0.343 120.725 120.400 -0.030 0.000 2.118 27 K HA 0.644 4.956 4.320 -0.012 0.000 0.254 27 K C 0.536 176.923 176.600 -0.355 0.000 0.961 27 K CA -0.080 56.143 56.287 -0.108 0.000 0.876 27 K CB 1.881 34.311 32.500 -0.117 0.000 1.077 27 K HN 0.354 nan 8.250 nan 0.000 0.440 28 G N 1.102 109.497 108.800 -0.675 0.000 2.921 28 G HA2 0.636 4.588 3.960 -0.012 0.000 0.291 28 G HA3 0.636 4.588 3.960 -0.012 0.000 0.291 28 G C -1.205 173.113 174.900 -0.969 0.000 1.370 28 G CA -0.802 43.299 45.100 -1.664 0.000 0.847 28 G HN 0.446 nan 8.290 nan 0.000 0.532 29 I N 0.316 120.357 120.570 -0.881 0.000 2.474 29 I HA 0.356 4.519 4.170 -0.012 0.000 0.294 29 I C -0.945 175.199 176.117 0.045 0.000 1.005 29 I CA -0.797 60.347 61.300 -0.261 0.000 1.113 29 I CB 2.116 40.010 38.000 -0.177 0.000 1.289 29 I HN 0.295 nan 8.210 nan 0.000 0.436 30 L N 6.731 128.033 121.223 0.132 0.000 2.257 30 L HA 0.640 4.972 4.340 -0.012 0.000 0.290 30 L C -0.007 176.938 176.870 0.124 0.000 1.044 30 L CA -0.091 54.865 54.840 0.193 0.000 0.810 30 L CB 1.016 43.178 42.059 0.173 0.000 1.193 30 L HN 0.663 nan 8.230 nan 0.000 0.425 31 A N 4.964 127.867 122.820 0.139 0.000 2.478 31 A HA 0.708 5.020 4.320 -0.012 0.000 0.327 31 A C 0.535 178.145 177.584 0.043 0.000 1.431 31 A CA 0.090 52.187 52.037 0.099 0.000 1.014 31 A CB 0.007 19.085 19.000 0.131 0.000 1.143 31 A HN 1.088 nan 8.150 nan 0.000 0.532 32 A N 2.721 125.534 122.820 -0.012 0.000 2.713 32 A HA 0.332 4.645 4.320 -0.012 0.000 0.296 32 A C 0.548 178.114 177.584 -0.029 0.000 1.255 32 A CA 0.149 52.150 52.037 -0.060 0.000 0.955 32 A CB -0.137 18.757 19.000 -0.178 0.000 1.149 32 A HN 0.727 nan 8.150 nan 0.000 0.538 33 D N -0.221 120.184 120.400 0.008 0.000 2.434 33 D HA 0.048 4.680 4.640 -0.012 0.000 0.232 33 D C -0.523 175.778 176.300 0.002 0.000 1.166 33 D CA -0.125 53.908 54.000 0.055 0.000 0.830 33 D CB -0.037 40.799 40.800 0.060 0.000 0.960 33 D HN 0.344 nan 8.370 nan 0.000 0.497 34 E N 1.212 121.372 120.200 -0.067 0.000 2.415 34 E HA 0.097 4.439 4.350 -0.012 0.000 0.263 34 E C 0.709 177.034 176.600 -0.459 0.000 0.995 34 E CA -0.101 56.196 56.400 -0.172 0.000 0.915 34 E CB 0.705 30.345 29.700 -0.100 0.000 0.951 34 E HN 0.291 nan 8.360 nan 0.000 0.449 35 S N 1.821 117.143 115.700 -0.630 0.000 2.617 35 S HA 0.048 4.511 4.470 -0.012 0.000 0.259 35 S C 1.074 175.255 174.600 -0.698 0.000 1.301 35 S CA -0.202 57.275 58.200 -1.205 0.000 0.984 35 S CB 0.896 63.700 63.200 -0.659 0.000 0.954 35 S HN 0.508 nan 8.310 nan 0.000 0.572 36 T N 1.225 115.432 114.554 -0.578 0.000 2.684 36 T HA -0.024 4.318 4.350 -0.012 0.000 0.267 36 T C 1.948 176.563 174.700 -0.141 0.000 1.036 36 T CA 1.720 63.698 62.100 -0.202 0.000 1.148 36 T CB -1.186 67.662 68.868 -0.034 0.000 0.863 36 T HN 0.876 nan 8.240 nan 0.000 0.436 37 G N 0.099 108.813 108.800 -0.142 0.000 2.534 37 G HA2 -0.092 3.860 3.960 -0.012 0.000 0.217 37 G HA3 -0.092 3.860 3.960 -0.012 0.000 0.217 37 G C 1.758 176.591 174.900 -0.110 0.000 1.128 37 G CA 0.966 46.006 45.100 -0.099 0.000 0.784 37 G HN 0.523 nan 8.290 nan 0.000 0.542 38 S N 0.023 115.630 115.700 -0.155 0.000 2.371 38 S HA -0.017 4.445 4.470 -0.012 0.000 0.221 38 S C 2.237 176.773 174.600 -0.107 0.000 1.036 38 S CA 0.741 58.860 58.200 -0.135 0.000 0.965 38 S CB -0.178 62.924 63.200 -0.164 0.000 0.845 38 S HN 0.161 nan 8.310 nan 0.000 0.475 39 I N 2.356 122.856 120.570 -0.116 0.000 2.493 39 I HA 0.086 4.248 4.170 -0.012 0.000 0.254 39 I C 2.253 178.341 176.117 -0.049 0.000 1.160 39 I CA 1.124 62.387 61.300 -0.062 0.000 1.445 39 I CB -0.758 37.223 38.000 -0.032 0.000 1.086 39 I HN 0.330 nan 8.210 nan 0.000 0.433 40 A N 0.463 123.250 122.820 -0.055 0.000 1.940 40 A HA -0.268 4.045 4.320 -0.012 0.000 0.219 40 A C 2.309 179.864 177.584 -0.048 0.000 1.176 40 A CA 2.024 54.037 52.037 -0.040 0.000 0.631 40 A CB -0.623 18.353 19.000 -0.040 0.000 0.814 40 A HN 0.509 nan 8.150 nan 0.000 0.446 41 K N -0.835 119.531 120.400 -0.057 0.000 2.057 41 K HA -0.113 4.200 4.320 -0.012 0.000 0.207 41 K C 2.238 178.804 176.600 -0.058 0.000 1.049 41 K CA 1.183 57.436 56.287 -0.057 0.000 0.931 41 K CB -0.194 32.267 32.500 -0.064 0.000 0.714 41 K HN 0.267 nan 8.250 nan 0.000 0.440 42 R N 1.149 121.612 120.500 -0.061 0.000 2.073 42 R HA -0.045 4.287 4.340 -0.012 0.000 0.234 42 R C 2.376 178.626 176.300 -0.083 0.000 1.134 42 R CA 1.195 57.254 56.100 -0.068 0.000 0.952 42 R CB -0.928 29.328 30.300 -0.073 0.000 0.850 42 R HN 0.249 nan 8.270 nan 0.000 0.433 43 L N 0.867 122.043 121.223 -0.078 0.000 2.191 43 L HA -0.137 4.195 4.340 -0.012 0.000 0.212 43 L C 2.718 179.536 176.870 -0.087 0.000 1.103 43 L CA 1.062 55.856 54.840 -0.078 0.000 0.769 43 L CB -0.404 41.638 42.059 -0.028 0.000 0.908 43 L HN 0.272 nan 8.230 nan 0.000 0.438 44 Q N 0.146 119.905 119.800 -0.068 0.000 2.172 44 Q HA -0.162 4.171 4.340 -0.012 0.000 0.200 44 Q C 2.171 178.131 176.000 -0.066 0.000 0.964 44 Q CA 1.568 57.333 55.803 -0.063 0.000 0.855 44 Q CB 0.119 28.826 28.738 -0.050 0.000 0.918 44 Q HN 0.553 nan 8.270 nan 0.000 0.444 45 S N 0.030 115.691 115.700 -0.064 0.000 2.603 45 S HA -0.025 4.437 4.470 -0.012 0.000 0.229 45 S C 1.257 175.816 174.600 -0.068 0.000 0.972 45 S CA 0.395 58.561 58.200 -0.056 0.000 0.935 45 S CB -0.379 62.794 63.200 -0.045 0.000 0.769 45 S HN 0.546 nan 8.310 nan 0.000 0.536 46 I N -3.864 116.648 120.570 -0.097 0.000 3.426 46 I HA 0.602 4.764 4.170 -0.012 0.000 0.329 46 I C 0.828 176.847 176.117 -0.164 0.000 1.553 46 I CA -0.447 60.775 61.300 -0.130 0.000 1.019 46 I CB -0.096 37.805 38.000 -0.166 0.000 1.376 46 I HN 0.136 nan 8.210 nan 0.000 0.525 47 G N 1.866 110.591 108.800 -0.124 0.000 2.296 47 G HA2 -0.258 3.694 3.960 -0.012 0.000 0.282 47 G HA3 -0.258 3.694 3.960 -0.012 0.000 0.282 47 G C 0.070 174.879 174.900 -0.151 0.000 1.014 47 G CA 0.956 45.984 45.100 -0.120 0.000 0.812 47 G HN 0.541 nan 8.290 nan 0.000 0.508 48 T N 0.630 115.081 114.554 -0.171 0.000 2.770 48 T HA 0.500 4.842 4.350 -0.012 0.000 0.283 48 T C 0.352 174.994 174.700 -0.097 0.000 0.988 48 T CA -0.162 61.827 62.100 -0.186 0.000 0.957 48 T CB 1.400 70.084 68.868 -0.307 0.000 0.930 48 T HN 0.614 nan 8.240 nan 0.000 0.443 49 E N 2.516 122.675 120.200 -0.067 0.000 2.392 49 E HA 0.078 4.421 4.350 -0.012 0.000 0.264 49 E C -0.135 176.466 176.600 0.001 0.000 1.024 49 E CA -0.690 55.691 56.400 -0.031 0.000 0.903 49 E CB 0.415 30.101 29.700 -0.024 0.000 0.963 49 E HN 0.409 nan 8.360 nan 0.000 0.432 50 N N 2.530 121.235 118.700 0.007 0.000 2.448 50 N HA 0.044 4.776 4.740 -0.012 0.000 0.250 50 N C -1.354 174.184 175.510 0.047 0.000 1.136 50 N CA -0.007 53.062 53.050 0.032 0.000 0.953 50 N CB 0.451 38.946 38.487 0.014 0.000 1.251 50 N HN 0.614 nan 8.380 nan 0.000 0.502 51 T N -0.616 113.983 114.554 0.074 0.000 2.916 51 T HA 0.294 4.637 4.350 -0.012 0.000 0.292 51 T C 0.865 175.633 174.700 0.113 0.000 1.055 51 T CA -0.840 61.307 62.100 0.079 0.000 1.009 51 T CB 1.564 70.474 68.868 0.070 0.000 1.118 51 T HN 0.418 nan 8.240 nan 0.000 0.497 52 E N 0.032 120.298 120.200 0.110 0.000 2.085 52 E HA -0.232 4.110 4.350 -0.012 0.000 0.194 52 E C 1.687 178.384 176.600 0.162 0.000 0.994 52 E CA 1.518 57.999 56.400 0.135 0.000 0.801 52 E CB 0.022 29.794 29.700 0.120 0.000 0.743 52 E HN 0.758 nan 8.360 nan 0.000 0.453 53 E N 0.950 121.238 120.200 0.148 0.000 2.047 53 E HA -0.171 4.172 4.350 -0.012 0.000 0.191 53 E C 1.771 178.519 176.600 0.248 0.000 0.987 53 E CA 1.474 57.979 56.400 0.175 0.000 0.799 53 E CB -0.242 29.533 29.700 0.125 0.000 0.752 53 E HN 0.224 nan 8.360 nan 0.000 0.449 54 N N 0.405 119.248 118.700 0.239 0.000 2.104 54 N HA -0.138 4.595 4.740 -0.012 0.000 0.190 54 N C 1.864 177.620 175.510 0.410 0.000 1.024 54 N CA 1.215 54.483 53.050 0.363 0.000 0.853 54 N CB -0.230 38.427 38.487 0.284 0.000 1.008 54 N HN 0.206 nan 8.380 nan 0.000 0.424 55 R N 0.828 121.501 120.500 0.288 0.000 2.073 55 R HA -0.030 4.303 4.340 -0.012 0.000 0.234 55 R C 2.343 178.781 176.300 0.230 0.000 1.134 55 R CA 0.809 57.063 56.100 0.256 0.000 0.952 55 R CB -0.284 30.131 30.300 0.192 0.000 0.850 55 R HN 0.239 nan 8.270 nan 0.000 0.433 56 R N 0.254 120.907 120.500 0.255 0.000 2.083 56 R HA -0.195 4.137 4.340 -0.012 0.000 0.237 56 R C 2.148 178.606 176.300 0.263 0.000 1.137 56 R CA 1.757 58.038 56.100 0.302 0.000 0.951 56 R CB -0.387 30.093 30.300 0.300 0.000 0.851 56 R HN 0.146 nan 8.270 nan 0.000 0.434 57 F N 0.387 120.413 119.950 0.128 0.000 2.095 57 F HA -0.269 4.247 4.527 -0.018 0.000 0.298 57 F C 2.134 177.827 175.800 -0.179 0.000 1.104 57 F CA 1.736 59.761 58.000 0.041 0.000 1.232 57 F CB -0.646 38.430 39.000 0.126 0.000 0.987 57 F HN 0.113 nan 8.300 nan 0.000 0.475 58 Y N 1.095 121.219 120.300 -0.294 0.000 2.145 58 Y HA -0.212 4.327 4.550 -0.019 0.000 0.286 58 Y C 2.424 178.002 175.900 -0.537 0.000 1.145 58 Y CA 1.794 59.487 58.100 -0.678 0.000 1.148 58 Y CB -0.660 37.525 38.460 -0.459 0.000 0.981 58 Y HN -0.110 nan 8.280 nan 0.000 0.507 59 R N 0.488 120.652 120.500 -0.560 0.000 2.096 59 R HA -0.159 4.174 4.340 -0.012 0.000 0.235 59 R C 2.430 178.231 176.300 -0.832 0.000 1.127 59 R CA 1.670 57.315 56.100 -0.759 0.000 0.968 59 R CB -0.920 28.992 30.300 -0.647 0.000 0.861 59 R HN 0.620 nan 8.270 nan 0.000 0.440 60 Q N 0.318 119.749 119.800 -0.614 0.000 2.084 60 Q HA -0.142 4.191 4.340 -0.012 0.000 0.202 60 Q C 1.999 177.709 176.000 -0.483 0.000 0.978 60 Q CA 1.500 57.075 55.803 -0.380 0.000 0.844 60 Q CB -0.203 28.489 28.738 -0.077 0.000 0.898 60 Q HN 0.424 nan 8.270 nan 0.000 0.426 61 L N 0.290 121.103 121.223 -0.684 0.000 2.013 61 L HA -0.232 4.100 4.340 -0.012 0.000 0.212 61 L C 2.133 178.707 176.870 -0.494 0.000 1.073 61 L CA 1.346 55.810 54.840 -0.627 0.000 0.753 61 L CB -0.145 41.458 42.059 -0.760 0.000 0.890 61 L HN 0.346 nan 8.230 nan 0.000 0.432 62 L N -0.855 119.967 121.223 -0.668 0.000 2.068 62 L HA -0.183 4.150 4.340 -0.012 0.000 0.204 62 L C 2.468 179.068 176.870 -0.450 0.000 1.076 62 L CA 0.910 55.311 54.840 -0.732 0.000 0.753 62 L CB -0.474 40.987 42.059 -0.997 0.000 0.910 62 L HN 0.268 nan 8.230 nan 0.000 0.439 63 L N -0.280 120.683 121.223 -0.434 0.000 2.201 63 L HA -0.121 4.212 4.340 -0.012 0.000 0.212 63 L C 2.039 178.840 176.870 -0.114 0.000 1.105 63 L CA 1.488 56.171 54.840 -0.262 0.000 0.775 63 L CB -0.784 41.055 42.059 -0.366 0.000 0.913 63 L HN 0.440 nan 8.230 nan 0.000 0.440 64 T N -2.870 111.609 114.554 -0.124 0.000 3.223 64 T HA 0.500 4.843 4.350 -0.012 0.000 0.259 64 T C 0.648 175.333 174.700 -0.025 0.000 1.015 64 T CA -0.131 61.938 62.100 -0.052 0.000 0.908 64 T CB -0.030 68.807 68.868 -0.052 0.000 1.054 64 T HN 0.162 nan 8.240 nan 0.000 0.567 65 A N 2.296 125.125 122.820 0.016 0.000 2.429 65 A HA 0.426 4.739 4.320 -0.012 0.000 0.242 65 A C 0.515 178.119 177.584 0.033 0.000 1.088 65 A CA -0.320 51.754 52.037 0.063 0.000 0.784 65 A CB -0.283 18.839 19.000 0.203 0.000 1.038 65 A HN 0.794 nan 8.150 nan 0.000 0.501 66 D N -0.288 120.125 120.400 0.021 0.000 2.378 66 D HA 0.107 4.739 4.640 -0.012 0.000 0.238 66 D C -0.051 176.250 176.300 0.002 0.000 1.180 66 D CA -0.074 53.931 54.000 0.009 0.000 0.895 66 D CB 0.334 41.137 40.800 0.005 0.000 1.192 66 D HN 0.390 nan 8.370 nan 0.000 0.438 67 D N -0.118 120.283 120.400 0.002 0.000 2.393 67 D HA -0.138 4.495 4.640 -0.012 0.000 0.220 67 D C 1.540 177.835 176.300 -0.009 0.000 0.974 67 D CA 0.611 54.611 54.000 -0.000 0.000 0.931 67 D CB -0.079 40.722 40.800 0.002 0.000 0.889 67 D HN 0.423 nan 8.370 nan 0.000 0.512 68 R N -0.146 120.342 120.500 -0.019 0.000 2.189 68 R HA -0.061 4.272 4.340 -0.012 0.000 0.223 68 R C 2.151 178.422 176.300 -0.049 0.000 1.092 68 R CA 0.716 56.797 56.100 -0.031 0.000 0.989 68 R CB 0.046 30.324 30.300 -0.038 0.000 0.876 68 R HN 0.265 nan 8.270 nan 0.000 0.457 69 V N -1.982 117.897 119.914 -0.058 0.000 2.951 69 V HA -0.031 4.082 4.120 -0.012 0.000 0.255 69 V C 1.273 177.355 176.094 -0.022 0.000 1.088 69 V CA 1.092 63.346 62.300 -0.077 0.000 1.109 69 V CB -0.367 31.392 31.823 -0.107 0.000 0.724 69 V HN 0.064 nan 8.190 nan 0.000 0.471 70 N N 2.088 120.784 118.700 -0.007 0.000 2.069 70 N HA -0.129 4.603 4.740 -0.012 0.000 0.196 70 N C -0.566 174.945 175.510 0.003 0.000 1.024 70 N CA 2.738 55.791 53.050 0.004 0.000 0.869 70 N CB -1.825 36.664 38.487 0.004 0.000 1.035 70 N HN 0.470 nan 8.380 nan 0.000 0.434 71 P HA 0.106 nan 4.420 nan 0.000 0.225 71 P C 0.625 177.933 177.300 0.012 0.000 1.156 71 P CA 0.697 63.799 63.100 0.003 0.000 0.787 71 P CB 0.134 31.836 31.700 0.002 0.000 0.802 72 C N -1.385 117.927 119.300 0.020 0.000 2.504 72 C HA 0.153 4.605 4.460 -0.012 0.000 0.279 72 C C 1.071 176.122 174.990 0.101 0.000 1.358 72 C CA 0.021 59.083 59.018 0.073 0.000 1.747 72 C CB -0.641 27.124 27.740 0.042 0.000 2.037 72 C HN 0.095 nan 8.230 nan 0.000 0.503 73 I N 2.061 122.659 120.570 0.047 0.000 2.307 73 I HA 0.267 4.430 4.170 -0.012 0.000 0.289 73 I C 1.327 177.423 176.117 -0.033 0.000 1.021 73 I CA 0.176 61.490 61.300 0.024 0.000 1.224 73 I CB 0.274 38.319 38.000 0.076 0.000 1.376 73 I HN 0.253 nan 8.210 nan 0.000 0.470 74 G N 4.651 113.383 108.800 -0.114 0.000 2.603 74 G HA2 0.340 4.293 3.960 -0.012 0.000 0.214 74 G HA3 0.340 4.293 3.960 -0.012 0.000 0.214 74 G C 0.614 175.450 174.900 -0.106 0.000 1.140 74 G CA 0.384 45.410 45.100 -0.123 0.000 0.800 74 G HN 0.734 nan 8.290 nan 0.000 0.533 75 G N -1.588 107.157 108.800 -0.092 0.000 2.677 75 G HA2 0.486 4.438 3.960 -0.012 0.000 0.291 75 G HA3 0.486 4.438 3.960 -0.012 0.000 0.291 75 G C -2.158 172.827 174.900 0.140 0.000 1.435 75 G CA -0.389 44.732 45.100 0.035 0.000 0.826 75 G HN 0.378 nan 8.290 nan 0.000 0.491 76 V N 1.217 121.289 119.914 0.263 0.000 2.569 76 V HA 0.436 4.549 4.120 -0.012 0.000 0.301 76 V C -0.252 175.904 176.094 0.104 0.000 1.044 76 V CA -0.564 61.822 62.300 0.142 0.000 0.874 76 V CB 1.579 33.416 31.823 0.024 0.000 1.002 76 V HN 0.676 nan 8.190 nan 0.000 0.424 77 I N 5.800 126.418 120.570 0.079 0.000 2.342 77 I HA 0.471 4.633 4.170 -0.012 0.000 0.291 77 I C -0.385 175.680 176.117 -0.087 0.000 1.010 77 I CA -0.188 61.080 61.300 -0.053 0.000 1.308 77 I CB 1.059 39.086 38.000 0.044 0.000 1.400 77 I HN 0.358 nan 8.210 nan 0.000 0.488 78 L N 5.183 126.315 121.223 -0.152 0.000 2.303 78 L HA 0.548 4.880 4.340 -0.012 0.000 0.266 78 L C -0.571 176.282 176.870 -0.029 0.000 1.011 78 L CA -0.803 53.976 54.840 -0.102 0.000 0.818 78 L CB 1.971 43.935 42.059 -0.157 0.000 1.326 78 L HN 0.380 nan 8.230 nan 0.000 0.435 79 F N -0.557 119.330 119.950 -0.106 0.000 2.403 79 F HA 0.273 4.804 4.527 0.007 0.000 0.326 79 F C 1.407 177.206 175.800 -0.002 0.000 1.081 79 F CA -0.123 57.852 58.000 -0.042 0.000 1.041 79 F CB 0.936 39.937 39.000 0.002 0.000 1.234 79 F HN 0.535 nan 8.300 nan 0.000 0.503 80 H N 1.626 120.178 119.070 -0.862 0.000 2.267 80 H HA -0.252 4.295 4.556 -0.015 0.000 0.291 80 H C 2.165 177.448 175.328 -0.076 0.000 1.094 80 H CA 2.762 58.549 56.048 -0.434 0.000 1.227 80 H CB -0.174 29.291 29.762 -0.496 0.000 1.351 80 H HN 0.813 nan 8.280 nan 0.000 0.483 81 E N -0.945 119.270 120.200 0.026 0.000 2.065 81 E HA -0.231 4.111 4.350 -0.012 0.000 0.201 81 E C 2.011 178.722 176.600 0.184 0.000 1.016 81 E CA 2.246 58.779 56.400 0.221 0.000 0.818 81 E CB -0.228 29.691 29.700 0.365 0.000 0.749 81 E HN 0.615 nan 8.360 nan 0.000 0.453 82 T N 1.436 116.100 114.554 0.183 0.000 2.833 82 T HA -0.164 4.178 4.350 -0.012 0.000 0.269 82 T C 1.746 176.512 174.700 0.111 0.000 1.054 82 T CA 1.071 63.278 62.100 0.179 0.000 1.135 82 T CB -0.266 68.641 68.868 0.065 0.000 0.869 82 T HN 0.150 nan 8.240 nan 0.000 0.466 83 L N 0.184 121.334 121.223 -0.121 0.000 2.191 83 L HA -0.016 4.316 4.340 -0.012 0.000 0.212 83 L C 1.063 177.590 176.870 -0.572 0.000 1.103 83 L CA 1.605 56.213 54.840 -0.388 0.000 0.769 83 L CB -0.474 41.197 42.059 -0.646 0.000 0.908 83 L HN 0.296 nan 8.230 nan 0.000 0.438 84 Y N -1.201 119.064 120.300 -0.058 0.000 2.555 84 Y HA 0.350 4.892 4.550 -0.013 0.000 0.259 84 Y C 0.837 176.709 175.900 -0.046 0.000 1.179 84 Y CA -0.569 57.495 58.100 -0.060 0.000 1.230 84 Y CB -0.107 38.297 38.460 -0.094 0.000 1.146 84 Y HN 0.217 nan 8.280 nan 0.000 0.526 85 Q N 0.663 120.494 119.800 0.052 0.000 2.193 85 Q HA 0.456 4.788 4.340 -0.012 0.000 0.246 85 Q C -0.534 175.131 176.000 -0.559 0.000 0.959 85 Q CA -0.725 55.024 55.803 -0.090 0.000 0.904 85 Q CB 1.628 30.459 28.738 0.155 0.000 1.238 85 Q HN 0.153 nan 8.270 nan 0.000 0.469 86 K N 0.092 120.095 120.400 -0.663 0.000 2.328 86 K HA 0.659 4.972 4.320 -0.012 0.000 0.246 86 K C -0.979 175.107 176.600 -0.856 0.000 0.955 86 K CA -0.709 55.132 56.287 -0.744 0.000 0.817 86 K CB 1.873 34.182 32.500 -0.319 0.000 1.208 86 K HN 0.625 nan 8.250 nan 0.000 0.432 87 A N 0.803 123.236 122.820 -0.644 0.000 2.280 87 A HA 0.096 4.409 4.320 -0.012 0.000 0.268 87 A C 0.381 177.898 177.584 -0.112 0.000 1.111 87 A CA -0.191 51.700 52.037 -0.244 0.000 0.814 87 A CB 0.068 19.044 19.000 -0.040 0.000 1.093 87 A HN 0.829 nan 8.150 nan 0.000 0.498 88 D N 0.115 120.508 120.400 -0.011 0.000 2.265 88 D HA -0.141 4.492 4.640 -0.012 0.000 0.208 88 D C 0.739 177.038 176.300 -0.001 0.000 0.977 88 D CA 1.791 55.802 54.000 0.018 0.000 0.871 88 D CB -0.193 40.646 40.800 0.065 0.000 0.925 88 D HN 0.715 nan 8.370 nan 0.000 0.485 89 D N -1.224 119.168 120.400 -0.014 0.000 2.319 89 D HA 0.154 4.787 4.640 -0.012 0.000 0.230 89 D C 1.521 177.802 176.300 -0.031 0.000 1.094 89 D CA 0.582 54.574 54.000 -0.013 0.000 0.856 89 D CB -0.104 40.693 40.800 -0.006 0.000 0.915 89 D HN 0.169 nan 8.370 nan 0.000 0.517 90 G N 0.289 109.055 108.800 -0.056 0.000 2.205 90 G HA2 -0.343 3.609 3.960 -0.012 0.000 0.261 90 G HA3 -0.343 3.609 3.960 -0.012 0.000 0.261 90 G C 0.302 175.148 174.900 -0.089 0.000 0.980 90 G CA -0.119 44.941 45.100 -0.068 0.000 0.632 90 G HN 0.453 nan 8.290 nan 0.000 0.533 91 R N 1.234 121.679 120.500 -0.092 0.000 2.347 91 R HA 0.379 4.712 4.340 -0.012 0.000 0.304 91 R C -2.455 173.750 176.300 -0.157 0.000 1.072 91 R CA -1.587 54.461 56.100 -0.087 0.000 0.980 91 R CB 0.554 30.827 30.300 -0.045 0.000 0.986 91 R HN 0.136 nan 8.270 nan 0.000 0.448 92 P HA -0.064 nan 4.420 nan 0.000 0.266 92 P C 0.183 177.421 177.300 -0.104 0.000 1.195 92 P CA 0.107 63.106 63.100 -0.169 0.000 0.768 92 P CB 0.342 31.987 31.700 -0.091 0.000 0.838 93 F N 3.884 123.785 119.950 -0.081 0.000 2.154 93 F HA -0.135 4.390 4.527 -0.003 0.000 0.301 93 F C -0.512 175.229 175.800 -0.100 0.000 1.087 93 F CA 1.800 59.743 58.000 -0.095 0.000 1.274 93 F CB -2.633 36.300 39.000 -0.112 0.000 1.009 93 F HN 0.449 nan 8.300 nan 0.000 0.485 94 P HA -0.201 nan 4.420 nan 0.000 0.217 94 P C 1.686 178.991 177.300 0.007 0.000 1.150 94 P CA 1.580 64.675 63.100 -0.008 0.000 0.832 94 P CB -0.148 31.508 31.700 -0.074 0.000 0.787 95 Q N -0.227 119.577 119.800 0.006 0.000 2.079 95 Q HA -0.117 4.216 4.340 -0.012 0.000 0.200 95 Q C 1.893 177.907 176.000 0.023 0.000 0.974 95 Q CA 1.417 57.224 55.803 0.006 0.000 0.840 95 Q CB -0.464 28.270 28.738 -0.006 0.000 0.898 95 Q HN 0.004 nan 8.270 nan 0.000 0.430 96 V N 1.123 121.065 119.914 0.047 0.000 2.287 96 V HA -0.312 3.801 4.120 -0.012 0.000 0.248 96 V C 2.300 178.419 176.094 0.041 0.000 1.053 96 V CA 1.878 64.214 62.300 0.060 0.000 1.027 96 V CB -0.518 31.384 31.823 0.131 0.000 0.646 96 V HN 0.404 nan 8.190 nan 0.000 0.447 97 I N -0.545 120.048 120.570 0.038 0.000 2.163 97 I HA -0.276 3.887 4.170 -0.012 0.000 0.243 97 I C 2.593 178.725 176.117 0.024 0.000 1.085 97 I CA 1.739 63.051 61.300 0.021 0.000 1.347 97 I CB -0.442 37.564 38.000 0.009 0.000 1.044 97 I HN 0.271 nan 8.210 nan 0.000 0.408 98 K N 0.634 121.047 120.400 0.022 0.000 2.057 98 K HA -0.158 4.154 4.320 -0.012 0.000 0.207 98 K C 2.247 178.858 176.600 0.018 0.000 1.049 98 K CA 1.859 58.159 56.287 0.022 0.000 0.931 98 K CB -0.310 32.200 32.500 0.018 0.000 0.714 98 K HN 0.408 nan 8.250 nan 0.000 0.440 99 S N 1.367 117.077 115.700 0.017 0.000 2.440 99 S HA -0.139 4.323 4.470 -0.012 0.000 0.238 99 S C 1.400 176.008 174.600 0.014 0.000 1.010 99 S CA 1.145 59.354 58.200 0.014 0.000 0.972 99 S CB -0.169 63.039 63.200 0.014 0.000 0.774 99 S HN 0.239 nan 8.310 nan 0.000 0.501 100 K N 0.726 121.136 120.400 0.017 0.000 2.446 100 K HA 0.352 4.665 4.320 -0.012 0.000 0.203 100 K C 1.045 177.654 176.600 0.015 0.000 1.027 100 K CA 0.273 56.569 56.287 0.016 0.000 1.166 100 K CB 0.043 32.555 32.500 0.020 0.000 0.869 100 K HN 0.489 nan 8.250 nan 0.000 0.504 101 G N 1.017 109.826 108.800 0.014 0.000 2.148 101 G HA2 -0.248 3.705 3.960 -0.012 0.000 0.254 101 G HA3 -0.248 3.705 3.960 -0.012 0.000 0.254 101 G C 0.292 175.200 174.900 0.013 0.000 0.981 101 G CA -0.052 45.055 45.100 0.012 0.000 0.670 101 G HN 0.492 nan 8.290 nan 0.000 0.528 102 G N -1.163 107.651 108.800 0.022 0.000 2.412 102 G HA2 0.688 4.640 3.960 -0.012 0.000 0.318 102 G HA3 0.688 4.640 3.960 -0.012 0.000 0.318 102 G C -0.118 174.815 174.900 0.055 0.000 1.146 102 G CA -0.105 45.014 45.100 0.031 0.000 0.882 102 G HN 0.847 nan 8.290 nan 0.000 0.501 103 V N 0.938 120.904 119.914 0.087 0.000 2.567 103 V HA 0.293 4.405 4.120 -0.012 0.000 0.289 103 V C 0.273 176.534 176.094 0.278 0.000 1.049 103 V CA -0.600 61.797 62.300 0.163 0.000 0.969 103 V CB 1.583 33.501 31.823 0.158 0.000 0.995 103 V HN 0.475 nan 8.190 nan 0.000 0.471 104 V N 3.589 123.603 119.914 0.166 0.000 2.465 104 V HA 0.708 4.821 4.120 -0.012 0.000 0.279 104 V C 0.734 176.635 176.094 -0.320 0.000 1.045 104 V CA -0.017 62.279 62.300 -0.006 0.000 0.938 104 V CB 1.220 32.999 31.823 -0.074 0.000 0.986 104 V HN 1.016 nan 8.190 nan 0.000 0.467 105 G N 3.588 111.914 108.800 -0.790 0.000 2.481 105 G HA2 0.723 4.675 3.960 -0.012 0.000 0.315 105 G HA3 0.723 4.675 3.960 -0.012 0.000 0.315 105 G C -1.586 172.839 174.900 -0.792 0.000 1.231 105 G CA -0.562 43.530 45.100 -1.681 0.000 0.968 105 G HN 0.593 nan 8.290 nan 0.000 0.482 106 I N 0.317 120.497 120.570 -0.650 0.000 2.498 106 I HA 0.447 4.610 4.170 -0.012 0.000 0.290 106 I C -0.164 175.772 176.117 -0.303 0.000 1.032 106 I CA -1.272 59.728 61.300 -0.501 0.000 1.073 106 I CB 1.923 39.451 38.000 -0.787 0.000 1.251 106 I HN 0.328 nan 8.210 nan 0.000 0.426 107 K N 6.446 126.733 120.400 -0.189 0.000 2.339 107 K HA 0.292 4.605 4.320 -0.012 0.000 0.286 107 K C 0.294 176.868 176.600 -0.044 0.000 1.050 107 K CA 0.125 56.380 56.287 -0.055 0.000 0.956 107 K CB 1.025 33.545 32.500 0.033 0.000 0.990 107 K HN 0.634 nan 8.250 nan 0.000 0.475 108 V N 0.019 119.957 119.914 0.040 0.000 3.477 108 V HA 0.093 4.205 4.120 -0.012 0.000 0.297 108 V C 0.206 176.313 176.094 0.022 0.000 1.433 108 V CA -0.061 62.319 62.300 0.132 0.000 1.052 108 V CB -0.418 31.610 31.823 0.342 0.000 0.895 108 V HN 0.781 nan 8.190 nan 0.000 0.438 109 D N 0.752 120.992 120.400 -0.267 0.000 2.358 109 D HA 0.232 4.865 4.640 -0.012 0.000 0.244 109 D C 0.234 176.284 176.300 -0.416 0.000 1.163 109 D CA -0.326 53.196 54.000 -0.797 0.000 0.945 109 D CB 0.788 40.704 40.800 -1.473 0.000 1.152 109 D HN 0.227 nan 8.370 nan 0.000 0.451 110 K N 0.573 120.717 120.400 -0.426 0.000 2.832 110 K HA 0.426 4.739 4.320 -0.012 0.000 0.211 110 K C 0.148 176.634 176.600 -0.191 0.000 1.112 110 K CA -0.305 55.864 56.287 -0.197 0.000 1.108 110 K CB 0.544 32.978 32.500 -0.110 0.000 0.899 110 K HN 0.736 nan 8.250 nan 0.000 0.464 111 G N 0.718 109.360 108.800 -0.263 0.000 2.781 111 G HA2 -0.239 3.714 3.960 -0.012 0.000 0.683 111 G HA3 -0.239 3.714 3.960 -0.012 0.000 0.683 111 G C -0.240 174.548 174.900 -0.186 0.000 1.390 111 G CA -0.542 44.440 45.100 -0.198 0.000 0.850 111 G HN 0.220 nan 8.290 nan 0.000 0.557 112 V N -1.676 118.161 119.914 -0.129 0.000 2.904 112 V HA 0.873 4.985 4.120 -0.012 0.000 0.305 112 V C 1.013 177.075 176.094 -0.052 0.000 1.067 112 V CA 0.130 62.379 62.300 -0.084 0.000 1.044 112 V CB 1.161 32.946 31.823 -0.064 0.000 1.050 112 V HN 2.269 nan 8.190 nan 0.000 0.475 113 V N -0.394 119.504 119.914 -0.027 0.000 2.925 113 V HA 0.753 4.866 4.120 -0.012 0.000 0.311 113 V C -2.754 173.339 176.094 -0.002 0.000 1.104 113 V CA -2.220 60.073 62.300 -0.013 0.000 0.954 113 V CB 1.867 33.688 31.823 -0.003 0.000 1.022 113 V HN 0.895 nan 8.190 nan 0.000 0.427 114 P HA 0.320 nan 4.420 nan 0.000 0.275 114 P C -0.777 176.530 177.300 0.012 0.000 1.227 114 P CA -0.145 62.958 63.100 0.005 0.000 0.781 114 P CB 1.206 32.908 31.700 0.004 0.000 0.906 115 L N 2.564 123.796 121.223 0.015 0.000 2.255 115 L HA 0.379 4.711 4.340 -0.012 0.000 0.289 115 L C 1.046 177.925 176.870 0.016 0.000 1.046 115 L CA -0.813 54.038 54.840 0.018 0.000 0.816 115 L CB 0.911 42.983 42.059 0.021 0.000 1.197 115 L HN 0.439 nan 8.230 nan 0.000 0.427 116 A N 2.668 125.497 122.820 0.014 0.000 2.483 116 A HA 0.435 4.747 4.320 -0.012 0.000 0.238 116 A C 1.277 178.868 177.584 0.012 0.000 1.070 116 A CA 0.648 52.693 52.037 0.012 0.000 0.770 116 A CB 0.081 19.088 19.000 0.011 0.000 1.008 116 A HN 1.130 nan 8.150 nan 0.000 0.497 117 G N 0.862 109.668 108.800 0.011 0.000 2.162 117 G HA2 -0.135 3.818 3.960 -0.012 0.000 0.260 117 G HA3 -0.135 3.818 3.960 -0.012 0.000 0.260 117 G C 0.470 175.376 174.900 0.010 0.000 0.976 117 G CA 1.338 46.443 45.100 0.008 0.000 0.655 117 G HN 2.258 nan 8.290 nan 0.000 0.533 118 T N -2.662 111.902 114.554 0.016 0.000 2.940 118 T HA 0.603 4.945 4.350 -0.012 0.000 0.288 118 T C -0.027 174.691 174.700 0.031 0.000 1.045 118 T CA -0.217 61.897 62.100 0.024 0.000 1.018 118 T CB 1.923 70.807 68.868 0.026 0.000 1.151 118 T HN 0.254 nan 8.240 nan 0.000 0.529 119 N N 0.363 119.091 118.700 0.046 0.000 2.968 119 N HA 0.368 5.100 4.740 -0.012 0.000 0.271 119 N C 1.279 176.815 175.510 0.043 0.000 1.174 119 N CA 0.787 53.871 53.050 0.056 0.000 1.096 119 N CB -0.997 37.547 38.487 0.095 0.000 1.403 119 N HN 1.201 nan 8.380 nan 0.000 0.522 120 G N 1.060 109.879 108.800 0.031 0.000 2.179 120 G HA2 -0.279 3.673 3.960 -0.012 0.000 0.257 120 G HA3 -0.279 3.673 3.960 -0.012 0.000 0.257 120 G C -0.091 174.821 174.900 0.020 0.000 1.010 120 G CA 0.214 45.327 45.100 0.023 0.000 0.736 120 G HN 0.585 nan 8.290 nan 0.000 0.513 121 E N 0.061 120.275 120.200 0.023 0.000 2.314 121 E HA 0.625 4.968 4.350 -0.012 0.000 0.262 121 E C 0.718 177.327 176.600 0.016 0.000 1.093 121 E CA 0.220 56.633 56.400 0.021 0.000 0.908 121 E CB 1.019 30.735 29.700 0.027 0.000 1.091 121 E HN 0.463 nan 8.360 nan 0.000 0.425 122 T N -1.996 112.567 114.554 0.015 0.000 2.865 122 T HA 0.549 4.892 4.350 -0.012 0.000 0.294 122 T C -0.276 174.438 174.700 0.023 0.000 1.119 122 T CA -0.796 61.312 62.100 0.013 0.000 1.007 122 T CB 1.979 70.847 68.868 -0.000 0.000 1.225 122 T HN 0.391 nan 8.240 nan 0.000 0.515 123 T N -0.573 113.999 114.554 0.030 0.000 2.742 123 T HA 0.725 5.067 4.350 -0.012 0.000 0.282 123 T C -1.107 173.626 174.700 0.055 0.000 1.025 123 T CA -0.435 61.699 62.100 0.058 0.000 1.020 123 T CB 1.694 70.603 68.868 0.068 0.000 1.317 123 T HN 0.868 nan 8.240 nan 0.000 0.538 124 T N 1.990 116.617 114.554 0.122 0.000 2.863 124 T HA 0.564 4.907 4.350 -0.012 0.000 0.285 124 T C -0.713 174.077 174.700 0.149 0.000 1.009 124 T CA -0.728 61.399 62.100 0.045 0.000 0.989 124 T CB 1.585 70.417 68.868 -0.059 0.000 1.004 124 T HN 0.729 nan 8.240 nan 0.000 0.455 125 Q N 0.726 120.502 119.800 -0.040 0.000 2.252 125 Q HA 0.778 5.111 4.340 -0.012 0.000 0.256 125 Q C 0.519 176.459 176.000 -0.100 0.000 1.020 125 Q CA -0.994 54.842 55.803 0.055 0.000 0.913 125 Q CB 1.411 30.162 28.738 0.021 0.000 1.286 125 Q HN 0.862 nan 8.270 nan 0.000 0.480 126 G N -0.361 108.530 108.800 0.152 0.000 2.321 126 G HA2 -0.155 3.798 3.960 -0.012 0.000 0.174 126 G HA3 -0.155 3.798 3.960 -0.012 0.000 0.174 126 G C 0.351 175.510 174.900 0.432 0.000 1.008 126 G CA 0.007 45.198 45.100 0.152 0.000 0.739 126 G HN 0.489 nan 8.290 nan 0.000 0.502 127 L N 0.666 122.146 121.223 0.429 0.000 2.240 127 L HA 0.168 4.501 4.340 -0.012 0.000 0.211 127 L C 0.551 177.520 176.870 0.165 0.000 1.106 127 L CA 0.352 55.356 54.840 0.274 0.000 0.793 127 L CB -0.294 41.862 42.059 0.162 0.000 0.927 127 L HN 0.071 nan 8.230 nan 0.000 0.446 128 D N 1.319 121.798 120.400 0.131 0.000 2.472 128 D HA 0.176 4.809 4.640 -0.012 0.000 0.248 128 D C 1.255 177.596 176.300 0.068 0.000 1.174 128 D CA 1.176 55.224 54.000 0.080 0.000 0.883 128 D CB 0.681 41.516 40.800 0.059 0.000 1.149 128 D HN 0.308 nan 8.370 nan 0.000 0.488 129 G N 2.077 110.907 108.800 0.050 0.000 2.166 129 G HA2 -0.351 3.602 3.960 -0.012 0.000 0.260 129 G HA3 -0.351 3.602 3.960 -0.012 0.000 0.260 129 G C 1.013 175.940 174.900 0.045 0.000 0.986 129 G CA 0.508 45.627 45.100 0.031 0.000 0.683 129 G HN 0.511 nan 8.290 nan 0.000 0.527 130 L N 1.013 122.289 121.223 0.088 0.000 2.083 130 L HA 0.100 4.432 4.340 -0.012 0.000 0.209 130 L C 2.730 179.653 176.870 0.088 0.000 1.083 130 L CA 2.996 57.913 54.840 0.129 0.000 0.752 130 L CB -0.764 41.411 42.059 0.194 0.000 0.899 130 L HN 0.366 nan 8.230 nan 0.000 0.433 131 S N -0.761 114.972 115.700 0.056 0.000 2.353 131 S HA -0.218 4.245 4.470 -0.012 0.000 0.222 131 S C 1.855 176.464 174.600 0.015 0.000 1.035 131 S CA 1.597 59.818 58.200 0.035 0.000 1.025 131 S CB -0.194 63.019 63.200 0.023 0.000 0.902 131 S HN 0.582 nan 8.310 nan 0.000 0.440 132 E N 0.987 121.185 120.200 -0.003 0.000 2.077 132 E HA -0.037 4.306 4.350 -0.012 0.000 0.193 132 E C 2.377 178.931 176.600 -0.075 0.000 0.989 132 E CA 0.978 57.359 56.400 -0.031 0.000 0.800 132 E CB -0.182 29.497 29.700 -0.035 0.000 0.746 132 E HN 0.427 nan 8.360 nan 0.000 0.452 133 R N -0.291 120.154 120.500 -0.092 0.000 2.081 133 R HA -0.073 4.260 4.340 -0.012 0.000 0.235 133 R C 2.355 178.506 176.300 -0.248 0.000 1.131 133 R CA 1.366 57.314 56.100 -0.253 0.000 0.960 133 R CB -0.688 29.520 30.300 -0.155 0.000 0.856 133 R HN 0.278 nan 8.270 nan 0.000 0.436 134 C N 0.115 119.430 119.300 0.024 0.000 2.440 134 C HA -0.016 4.436 4.460 -0.012 0.000 0.278 134 C C 2.937 177.979 174.990 0.086 0.000 1.295 134 C CA 0.675 59.782 59.018 0.149 0.000 1.738 134 C CB -0.895 26.927 27.740 0.136 0.000 1.987 134 C HN 0.572 nan 8.230 nan 0.000 0.492 135 A N -0.103 122.732 122.820 0.025 0.000 1.933 135 A HA -0.246 4.067 4.320 -0.012 0.000 0.218 135 A C 2.067 179.660 177.584 0.016 0.000 1.175 135 A CA 2.156 54.205 52.037 0.021 0.000 0.628 135 A CB -0.604 18.398 19.000 0.003 0.000 0.814 135 A HN 0.586 nan 8.150 nan 0.000 0.444 136 Q N -1.304 118.473 119.800 -0.039 0.000 2.049 136 Q HA -0.129 4.204 4.340 -0.012 0.000 0.198 136 Q C 1.737 177.772 176.000 0.059 0.000 0.971 136 Q CA 1.806 57.586 55.803 -0.038 0.000 0.833 136 Q CB -0.553 28.103 28.738 -0.137 0.000 0.896 136 Q HN 0.666 nan 8.270 nan 0.000 0.434 137 Y N 0.465 120.817 120.300 0.085 0.000 2.207 137 Y HA -0.160 4.385 4.550 -0.009 0.000 0.287 137 Y C 2.198 178.105 175.900 0.011 0.000 1.156 137 Y CA 1.508 59.638 58.100 0.050 0.000 1.182 137 Y CB -0.629 37.851 38.460 0.032 0.000 0.979 137 Y HN 0.125 nan 8.280 nan 0.000 0.521 138 K N 0.964 121.471 120.400 0.179 0.000 2.009 138 K HA -0.175 4.138 4.320 -0.012 0.000 0.210 138 K C 1.857 178.502 176.600 0.075 0.000 1.049 138 K CA 1.785 58.133 56.287 0.102 0.000 0.929 138 K CB -0.243 32.306 32.500 0.080 0.000 0.714 138 K HN 0.159 nan 8.250 nan 0.000 0.440 139 K N 0.169 120.612 120.400 0.072 0.000 2.152 139 K HA -0.115 4.198 4.320 -0.012 0.000 0.206 139 K C 0.643 177.280 176.600 0.061 0.000 1.048 139 K CA 1.435 57.756 56.287 0.057 0.000 0.933 139 K CB -0.058 32.472 32.500 0.050 0.000 0.721 139 K HN 0.255 nan 8.250 nan 0.000 0.447 140 D N -0.748 119.703 120.400 0.085 0.000 2.336 140 D HA 0.074 4.707 4.640 -0.012 0.000 0.228 140 D C 0.945 177.236 176.300 -0.014 0.000 1.120 140 D CA 0.551 54.586 54.000 0.057 0.000 0.839 140 D CB 0.820 41.689 40.800 0.116 0.000 0.932 140 D HN 0.417 nan 8.370 nan 0.000 0.509 141 G N 0.233 109.036 108.800 0.004 0.000 2.218 141 G HA2 -0.183 3.770 3.960 -0.012 0.000 0.216 141 G HA3 -0.183 3.770 3.960 -0.012 0.000 0.216 141 G C 0.552 175.436 174.900 -0.026 0.000 0.994 141 G CA -0.050 45.040 45.100 -0.016 0.000 0.637 141 G HN 0.576 nan 8.290 nan 0.000 0.505 142 A N 0.291 123.089 122.820 -0.036 0.000 2.363 142 A HA 0.630 4.943 4.320 -0.012 0.000 0.270 142 A C 0.741 178.325 177.584 -0.001 0.000 1.121 142 A CA 0.615 52.605 52.037 -0.079 0.000 0.800 142 A CB 0.461 19.370 19.000 -0.153 0.000 1.052 142 A HN 0.140 nan 8.150 nan 0.000 0.493 143 D N 0.380 120.801 120.400 0.036 0.000 2.479 143 D HA 0.205 4.838 4.640 -0.012 0.000 0.216 143 D C -0.301 176.134 176.300 0.226 0.000 1.110 143 D CA 0.846 54.925 54.000 0.133 0.000 0.841 143 D CB 0.413 41.312 40.800 0.164 0.000 1.040 143 D HN 0.559 nan 8.370 nan 0.000 0.505 144 F N 0.103 120.060 119.950 0.013 0.000 2.664 144 F HA 0.803 5.320 4.527 -0.017 0.000 0.317 144 F C -1.298 174.525 175.800 0.038 0.000 1.108 144 F CA -1.535 56.478 58.000 0.023 0.000 0.957 144 F CB 1.219 40.224 39.000 0.009 0.000 1.365 144 F HN -0.185 nan 8.300 nan 0.000 0.475 145 A N 1.478 124.392 122.820 0.156 0.000 2.530 145 A HA 0.831 5.144 4.320 -0.012 0.000 0.288 145 A C -1.683 176.090 177.584 0.314 0.000 1.172 145 A CA -0.980 51.116 52.037 0.098 0.000 0.733 145 A CB 2.153 21.292 19.000 0.231 0.000 1.320 145 A HN 0.893 nan 8.150 nan 0.000 0.419 146 K N 0.391 120.938 120.400 0.247 0.000 2.464 146 K HA 0.436 4.749 4.320 -0.012 0.000 0.253 146 K C -2.249 174.397 176.600 0.077 0.000 0.933 146 K CA -0.440 55.983 56.287 0.227 0.000 0.801 146 K CB 2.000 34.584 32.500 0.140 0.000 1.271 146 K HN 0.761 nan 8.250 nan 0.000 0.430 147 W N 5.446 126.535 121.300 -0.352 0.000 3.042 147 W HA 0.381 5.037 4.660 -0.007 0.000 0.337 147 W C -1.673 174.653 176.519 -0.320 0.000 1.086 147 W CA -0.604 56.381 57.345 -0.599 0.000 1.236 147 W CB 1.372 29.862 29.460 -1.616 0.000 1.381 147 W HN 0.655 nan 8.180 nan 0.000 0.472 148 R N 5.162 125.513 120.500 -0.248 0.000 2.338 148 R HA 0.623 4.956 4.340 -0.012 0.000 0.317 148 R C -1.215 175.036 176.300 -0.082 0.000 0.968 148 R CA -0.022 56.021 56.100 -0.095 0.000 0.849 148 R CB 0.944 31.177 30.300 -0.112 0.000 1.128 148 R HN 0.447 nan 8.270 nan 0.000 0.448 149 C N 3.862 123.200 119.300 0.064 0.000 2.435 149 C HA 0.623 5.076 4.460 -0.012 0.000 0.333 149 C C -0.566 174.439 174.990 0.025 0.000 1.202 149 C CA -0.560 58.502 59.018 0.073 0.000 1.830 149 C CB 1.584 29.403 27.740 0.132 0.000 2.326 149 C HN 0.563 nan 8.230 nan 0.000 0.507 150 V N 4.543 124.463 119.914 0.011 0.000 2.531 150 V HA 0.550 4.662 4.120 -0.012 0.000 0.301 150 V C -0.386 175.714 176.094 0.011 0.000 1.034 150 V CA -0.286 62.016 62.300 0.003 0.000 0.865 150 V CB 1.373 33.186 31.823 -0.017 0.000 0.995 150 V HN 0.688 nan 8.190 nan 0.000 0.424 151 L N 3.867 125.099 121.223 0.015 0.000 2.341 151 L HA 0.723 5.056 4.340 -0.012 0.000 0.267 151 L C -0.426 176.452 176.870 0.013 0.000 1.009 151 L CA -0.769 54.079 54.840 0.014 0.000 0.819 151 L CB 2.432 44.499 42.059 0.013 0.000 1.323 151 L HN 0.553 nan 8.230 nan 0.000 0.425 152 K N 1.761 122.167 120.400 0.010 0.000 2.427 152 K HA 0.576 4.888 4.320 -0.012 0.000 0.252 152 K C -1.307 175.282 176.600 -0.019 0.000 0.931 152 K CA -0.576 55.717 56.287 0.009 0.000 0.793 152 K CB 1.943 34.457 32.500 0.023 0.000 1.211 152 K HN 0.484 nan 8.250 nan 0.000 0.426 153 I N 3.424 123.952 120.570 -0.069 0.000 2.352 153 I HA 0.370 4.533 4.170 -0.012 0.000 0.290 153 I C 0.588 176.661 176.117 -0.073 0.000 1.036 153 I CA -0.040 61.172 61.300 -0.148 0.000 1.336 153 I CB 1.318 39.032 38.000 -0.477 0.000 1.407 153 I HN 0.823 nan 8.210 nan 0.000 0.497 154 G N 4.276 113.048 108.800 -0.046 0.000 2.782 154 G HA2 0.227 4.180 3.960 -0.012 0.000 0.304 154 G HA3 0.227 4.180 3.960 -0.012 0.000 0.304 154 G C 0.153 175.008 174.900 -0.075 0.000 1.315 154 G CA -0.208 44.871 45.100 -0.034 0.000 0.791 154 G HN 0.396 nan 8.290 nan 0.000 0.519 155 E N -0.162 119.942 120.200 -0.159 0.000 2.077 155 E HA -0.082 4.260 4.350 -0.012 0.000 0.193 155 E C 1.230 177.625 176.600 -0.342 0.000 0.989 155 E CA 1.219 57.429 56.400 -0.316 0.000 0.800 155 E CB -0.021 29.359 29.700 -0.534 0.000 0.746 155 E HN 0.499 nan 8.360 nan 0.000 0.452 156 H N -0.871 118.210 119.070 0.018 0.000 2.674 156 H HA 0.211 4.759 4.556 -0.012 0.000 0.274 156 H C 0.228 175.568 175.328 0.020 0.000 1.121 156 H CA 0.293 56.353 56.048 0.019 0.000 1.132 156 H CB 0.453 30.225 29.762 0.018 0.000 1.606 156 H HN 0.050 nan 8.280 nan 0.000 0.558 157 T N -0.878 113.724 114.554 0.080 0.000 2.907 157 T HA 0.432 4.774 4.350 -0.012 0.000 0.292 157 T C -3.132 171.584 174.700 0.028 0.000 1.043 157 T CA -2.288 59.846 62.100 0.056 0.000 1.003 157 T CB 3.351 72.244 68.868 0.043 0.000 1.084 157 T HN -0.166 nan 8.240 nan 0.000 0.483 158 P HA 0.236 nan 4.420 nan 0.000 0.276 158 P C 0.135 177.464 177.300 0.049 0.000 1.230 158 P CA -0.249 62.871 63.100 0.034 0.000 0.776 158 P CB 0.898 32.611 31.700 0.021 0.000 0.888 159 S N 1.864 117.593 115.700 0.049 0.000 2.624 159 S HA 0.365 4.828 4.470 -0.012 0.000 0.263 159 S C 1.615 176.237 174.600 0.037 0.000 1.287 159 S CA -0.035 58.195 58.200 0.050 0.000 0.990 159 S CB 0.537 63.764 63.200 0.045 0.000 0.950 159 S HN 0.511 nan 8.310 nan 0.000 0.561 160 A N 0.829 123.670 122.820 0.035 0.000 1.908 160 A HA -0.055 4.257 4.320 -0.012 0.000 0.218 160 A C 2.056 179.654 177.584 0.022 0.000 1.181 160 A CA 1.709 53.762 52.037 0.028 0.000 0.627 160 A CB -1.119 17.897 19.000 0.026 0.000 0.818 160 A HN 0.982 nan 8.150 nan 0.000 0.445 161 L N -0.207 121.029 121.223 0.022 0.000 2.017 161 L HA -0.061 4.272 4.340 -0.012 0.000 0.208 161 L C 2.645 179.528 176.870 0.021 0.000 1.073 161 L CA 2.377 57.229 54.840 0.020 0.000 0.745 161 L CB -0.922 41.149 42.059 0.019 0.000 0.894 161 L HN 0.333 nan 8.230 nan 0.000 0.432 162 A N -0.137 122.697 122.820 0.024 0.000 1.883 162 A HA -0.201 4.112 4.320 -0.012 0.000 0.217 162 A C 2.292 179.887 177.584 0.019 0.000 1.186 162 A CA 2.257 54.308 52.037 0.024 0.000 0.624 162 A CB -0.949 18.067 19.000 0.026 0.000 0.822 162 A HN 0.549 nan 8.150 nan 0.000 0.444 163 I N -1.003 119.576 120.570 0.016 0.000 2.179 163 I HA -0.266 3.896 4.170 -0.012 0.000 0.242 163 I C 2.783 178.900 176.117 0.001 0.000 1.088 163 I CA 1.648 62.952 61.300 0.007 0.000 1.357 163 I CB -0.346 37.657 38.000 0.005 0.000 1.051 163 I HN 0.406 nan 8.210 nan 0.000 0.409 164 M N 1.035 120.639 119.600 0.007 0.000 2.067 164 M HA -0.244 4.229 4.480 -0.012 0.000 0.260 164 M C 2.245 178.548 176.300 0.005 0.000 1.069 164 M CA 2.195 57.498 55.300 0.006 0.000 1.117 164 M CB -0.746 31.861 32.600 0.012 0.000 1.334 164 M HN 0.176 nan 8.290 nan 0.000 0.407 165 E N 0.833 121.041 120.200 0.013 0.000 2.051 165 E HA -0.186 4.156 4.350 -0.012 0.000 0.192 165 E C 1.661 178.269 176.600 0.013 0.000 0.991 165 E CA 2.090 58.500 56.400 0.017 0.000 0.799 165 E CB -0.630 29.087 29.700 0.028 0.000 0.748 165 E HN 0.572 nan 8.360 nan 0.000 0.449 166 N N 0.103 118.814 118.700 0.019 0.000 2.166 166 N HA -0.150 4.582 4.740 -0.012 0.000 0.186 166 N C 1.688 177.186 175.510 -0.020 0.000 1.019 166 N CA 1.485 54.551 53.050 0.027 0.000 0.856 166 N CB -0.298 38.209 38.487 0.034 0.000 0.993 166 N HN 0.347 nan 8.380 nan 0.000 0.426 167 A N 1.163 123.958 122.820 -0.040 0.000 1.930 167 A HA -0.158 4.155 4.320 -0.012 0.000 0.217 167 A C 2.117 179.623 177.584 -0.130 0.000 1.175 167 A CA 1.549 53.535 52.037 -0.085 0.000 0.627 167 A CB -0.668 18.292 19.000 -0.067 0.000 0.815 167 A HN 0.317 nan 8.150 nan 0.000 0.443 168 N N -0.462 118.181 118.700 -0.094 0.000 2.106 168 N HA -0.118 4.614 4.740 -0.012 0.000 0.188 168 N C 1.551 176.916 175.510 -0.241 0.000 1.029 168 N CA 1.520 54.492 53.050 -0.130 0.000 0.848 168 N CB -0.275 38.205 38.487 -0.011 0.000 1.007 168 N HN 0.133 nan 8.380 nan 0.000 0.423 169 V N 0.385 120.205 119.914 -0.157 0.000 2.515 169 V HA -0.088 4.025 4.120 -0.012 0.000 0.250 169 V C 2.025 177.853 176.094 -0.444 0.000 1.058 169 V CA 1.221 63.392 62.300 -0.215 0.000 1.064 169 V CB -0.364 31.447 31.823 -0.021 0.000 0.675 169 V HN 0.355 nan 8.190 nan 0.000 0.461 170 L N -0.085 120.924 121.223 -0.356 0.000 2.046 170 L HA -0.118 4.214 4.340 -0.012 0.000 0.208 170 L C 2.741 179.427 176.870 -0.307 0.000 1.077 170 L CA 1.667 56.290 54.840 -0.362 0.000 0.747 170 L CB -0.745 41.202 42.059 -0.186 0.000 0.896 170 L HN 0.422 nan 8.230 nan 0.000 0.432 171 A N -0.413 122.168 122.820 -0.398 0.000 1.902 171 A HA -0.186 4.127 4.320 -0.012 0.000 0.217 171 A C 2.361 179.625 177.584 -0.534 0.000 1.181 171 A CA 1.250 52.980 52.037 -0.512 0.000 0.623 171 A CB -0.384 18.128 19.000 -0.814 0.000 0.818 171 A HN 0.234 nan 8.150 nan 0.000 0.443 172 R N -1.358 118.814 120.500 -0.547 0.000 2.081 172 R HA -0.160 4.172 4.340 -0.012 0.000 0.235 172 R C 2.118 178.263 176.300 -0.257 0.000 1.131 172 R CA 1.831 57.746 56.100 -0.308 0.000 0.960 172 R CB -1.176 28.995 30.300 -0.214 0.000 0.856 172 R HN 0.806 nan 8.270 nan 0.000 0.436 173 Y N 0.951 120.930 120.300 -0.533 0.000 2.145 173 Y HA -0.150 4.394 4.550 -0.010 0.000 0.286 173 Y C 2.159 177.903 175.900 -0.261 0.000 1.145 173 Y CA 1.438 59.224 58.100 -0.522 0.000 1.148 173 Y CB -0.547 37.261 38.460 -1.087 0.000 0.981 173 Y HN 0.030 nan 8.280 nan 0.000 0.507 174 A N -0.354 122.034 122.820 -0.721 0.000 1.933 174 A HA -0.177 4.136 4.320 -0.012 0.000 0.218 174 A C 2.520 179.902 177.584 -0.338 0.000 1.175 174 A CA 1.868 53.514 52.037 -0.652 0.000 0.628 174 A CB -1.415 17.372 19.000 -0.355 0.000 0.814 174 A HN 0.576 nan 8.150 nan 0.000 0.444 175 S N -0.321 115.247 115.700 -0.220 0.000 2.356 175 S HA -0.121 4.342 4.470 -0.012 0.000 0.223 175 S C 1.911 176.465 174.600 -0.077 0.000 1.032 175 S CA 1.464 59.613 58.200 -0.085 0.000 1.005 175 S CB -0.499 62.696 63.200 -0.009 0.000 0.867 175 S HN 0.485 nan 8.310 nan 0.000 0.449 176 I N 0.959 121.469 120.570 -0.100 0.000 2.226 176 I HA -0.205 3.958 4.170 -0.012 0.000 0.245 176 I C 2.614 178.697 176.117 -0.057 0.000 1.100 176 I CA 0.863 62.133 61.300 -0.050 0.000 1.374 176 I CB -0.546 37.443 38.000 -0.019 0.000 1.057 176 I HN 0.417 nan 8.210 nan 0.000 0.413 177 C N 0.423 119.639 119.300 -0.140 0.000 2.413 177 C HA -0.202 4.251 4.460 -0.012 0.000 0.277 177 C C 2.843 177.803 174.990 -0.049 0.000 1.228 177 C CA 0.993 59.946 59.018 -0.108 0.000 1.731 177 C CB -1.135 26.448 27.740 -0.262 0.000 2.042 177 C HN 0.518 nan 8.230 nan 0.000 0.468 178 Q N -0.231 119.533 119.800 -0.061 0.000 2.226 178 Q HA -0.191 4.141 4.340 -0.012 0.000 0.204 178 Q C 2.139 178.142 176.000 0.005 0.000 0.975 178 Q CA 0.974 56.775 55.803 -0.003 0.000 0.866 178 Q CB -0.259 28.493 28.738 0.023 0.000 0.915 178 Q HN 0.676 nan 8.270 nan 0.000 0.440 179 Q N 0.248 120.046 119.800 -0.003 0.000 2.436 179 Q HA -0.039 4.294 4.340 -0.012 0.000 0.209 179 Q C 0.245 176.250 176.000 0.009 0.000 0.965 179 Q CA 0.878 56.683 55.803 0.003 0.000 0.910 179 Q CB 0.135 28.876 28.738 0.005 0.000 0.980 179 Q HN 0.411 nan 8.270 nan 0.000 0.491 180 N N -1.130 117.579 118.700 0.016 0.000 2.282 180 N HA 0.226 4.958 4.740 -0.012 0.000 0.240 180 N C 0.296 175.829 175.510 0.038 0.000 1.182 180 N CA 0.446 53.513 53.050 0.028 0.000 0.874 180 N CB 1.325 39.835 38.487 0.039 0.000 1.126 180 N HN 0.179 nan 8.380 nan 0.000 0.516 181 G N 0.771 109.592 108.800 0.034 0.000 2.179 181 G HA2 -0.285 3.667 3.960 -0.012 0.000 0.257 181 G HA3 -0.285 3.667 3.960 -0.012 0.000 0.257 181 G C -0.094 174.844 174.900 0.064 0.000 1.010 181 G CA 0.060 45.187 45.100 0.045 0.000 0.736 181 G HN 0.347 nan 8.290 nan 0.000 0.513 182 I N 0.487 121.094 120.570 0.063 0.000 2.377 182 I HA 0.344 4.506 4.170 -0.012 0.000 0.293 182 I C 0.589 176.754 176.117 0.079 0.000 0.987 182 I CA -1.132 60.218 61.300 0.084 0.000 1.185 182 I CB 1.982 40.033 38.000 0.084 0.000 1.341 182 I HN -0.149 nan 8.210 nan 0.000 0.455 183 V N 8.925 128.918 119.914 0.133 0.000 2.439 183 V HA 0.171 4.284 4.120 -0.012 0.000 0.271 183 V C -1.939 174.232 176.094 0.128 0.000 1.040 183 V CA -1.217 61.153 62.300 0.116 0.000 1.002 183 V CB 0.710 32.603 31.823 0.117 0.000 1.000 183 V HN 0.557 nan 8.190 nan 0.000 0.477 184 P HA 0.370 nan 4.420 nan 0.000 0.293 184 P C -0.607 176.775 177.300 0.138 0.000 1.300 184 P CA -0.323 62.776 63.100 -0.001 0.000 0.792 184 P CB 1.270 32.715 31.700 -0.424 0.000 0.925 185 I N 3.936 124.691 120.570 0.307 0.000 2.312 185 I HA 0.134 4.296 4.170 -0.012 0.000 0.291 185 I C 0.344 176.627 176.117 0.278 0.000 1.031 185 I CA -0.864 60.568 61.300 0.220 0.000 1.293 185 I CB 1.376 39.512 38.000 0.226 0.000 1.403 185 I HN 0.027 nan 8.210 nan 0.000 0.484 186 V N 7.020 127.031 119.914 0.161 0.000 2.389 186 V HA 0.100 4.212 4.120 -0.012 0.000 0.264 186 V C 0.454 176.586 176.094 0.063 0.000 1.049 186 V CA -0.248 62.130 62.300 0.129 0.000 0.932 186 V CB 0.838 32.654 31.823 -0.012 0.000 1.011 186 V HN 0.701 nan 8.190 nan 0.000 0.475 187 E N 8.445 128.697 120.200 0.088 0.000 2.173 187 E HA 0.331 4.673 4.350 -0.012 0.000 0.249 187 E C -2.539 174.094 176.600 0.055 0.000 0.923 187 E CA -1.940 54.497 56.400 0.062 0.000 0.754 187 E CB 1.560 31.301 29.700 0.068 0.000 1.177 187 E HN 0.455 nan 8.360 nan 0.000 0.430 188 P HA 0.169 nan 4.420 nan 0.000 0.227 188 P C -0.823 176.495 177.300 0.031 0.000 1.815 188 P CA -0.305 62.808 63.100 0.022 0.000 1.134 188 P CB 0.216 31.908 31.700 -0.013 0.000 1.795 189 E N 3.578 123.800 120.200 0.038 0.000 2.290 189 E HA 0.220 4.562 4.350 -0.012 0.000 0.277 189 E C -0.668 175.955 176.600 0.039 0.000 1.035 189 E CA -0.523 55.904 56.400 0.045 0.000 0.873 189 E CB 0.399 30.124 29.700 0.041 0.000 1.029 189 E HN 0.359 nan 8.360 nan 0.000 0.419 190 I N 6.628 127.228 120.570 0.050 0.000 2.306 190 I HA 0.149 4.312 4.170 -0.012 0.000 0.288 190 I C 0.085 176.242 176.117 0.067 0.000 1.036 190 I CA -0.634 60.691 61.300 0.042 0.000 1.221 190 I CB 0.691 38.711 38.000 0.033 0.000 1.385 190 I HN 0.501 nan 8.210 nan 0.000 0.472 191 L N 8.447 129.709 121.223 0.064 0.000 2.516 191 L HA 0.056 4.389 4.340 -0.012 0.000 0.288 191 L C -1.032 175.949 176.870 0.186 0.000 1.246 191 L CA -0.808 54.092 54.840 0.101 0.000 0.844 191 L CB 0.105 42.210 42.059 0.076 0.000 1.106 191 L HN 0.463 nan 8.230 nan 0.000 0.509 192 P HA 0.025 nan 4.420 nan 0.000 0.255 192 P C -0.352 177.196 177.300 0.413 0.000 1.248 192 P CA -0.085 63.223 63.100 0.347 0.000 0.807 192 P CB 0.097 31.995 31.700 0.329 0.000 1.150 193 D N 1.139 121.794 120.400 0.425 0.000 2.531 193 D HA 0.350 4.982 4.640 -0.012 0.000 0.239 193 D C 1.328 177.824 176.300 0.327 0.000 1.144 193 D CA 1.874 56.106 54.000 0.388 0.000 0.869 193 D CB -0.134 40.839 40.800 0.287 0.000 1.160 193 D HN 0.269 nan 8.370 nan 0.000 0.484 194 G N 2.296 111.228 108.800 0.221 0.000 2.371 194 G HA2 0.070 4.022 3.960 -0.012 0.000 0.663 194 G HA3 0.070 4.022 3.960 -0.012 0.000 0.663 194 G C -0.643 174.280 174.900 0.037 0.000 1.311 194 G CA -0.296 44.922 45.100 0.197 0.000 0.985 194 G HN 0.508 nan 8.290 nan 0.000 0.566 195 D N -1.064 119.362 120.400 0.042 0.000 2.463 195 D HA 0.142 4.774 4.640 -0.012 0.000 0.224 195 D C 0.995 177.258 176.300 -0.061 0.000 1.174 195 D CA 0.166 54.132 54.000 -0.057 0.000 0.829 195 D CB -0.530 40.258 40.800 -0.019 0.000 0.993 195 D HN 0.843 nan 8.370 nan 0.000 0.497 196 H N 0.039 119.120 119.070 0.019 0.000 2.757 196 H HA 0.297 4.844 4.556 -0.014 0.000 0.370 196 H C -0.057 175.289 175.328 0.031 0.000 1.172 196 H CA -0.169 55.892 56.048 0.021 0.000 1.426 196 H CB 0.568 30.344 29.762 0.023 0.000 1.438 196 H HN 0.104 nan 8.280 nan 0.000 0.612 197 D N 0.922 121.380 120.400 0.097 0.000 2.506 197 D HA 0.025 4.658 4.640 -0.012 0.000 0.272 197 D C 1.416 177.720 176.300 0.005 0.000 1.214 197 D CA -0.874 53.171 54.000 0.075 0.000 1.067 197 D CB 0.752 41.656 40.800 0.174 0.000 1.117 197 D HN 0.415 nan 8.370 nan 0.000 0.578 198 L N -0.047 121.042 121.223 -0.224 0.000 2.012 198 L HA -0.146 4.186 4.340 -0.012 0.000 0.210 198 L C 2.228 179.037 176.870 -0.102 0.000 1.073 198 L CA 2.271 56.885 54.840 -0.377 0.000 0.748 198 L CB -0.990 40.489 42.059 -0.967 0.000 0.891 198 L HN 0.677 nan 8.230 nan 0.000 0.431 199 K N -1.137 119.250 120.400 -0.021 0.000 2.209 199 K HA -0.237 4.076 4.320 -0.012 0.000 0.204 199 K C 2.234 178.890 176.600 0.093 0.000 1.048 199 K CA 1.446 57.761 56.287 0.047 0.000 0.940 199 K CB -0.426 32.110 32.500 0.061 0.000 0.729 199 K HN 0.157 nan 8.250 nan 0.000 0.451 200 R N 1.361 121.919 120.500 0.098 0.000 2.066 200 R HA -0.096 4.236 4.340 -0.012 0.000 0.232 200 R C 2.342 178.724 176.300 0.137 0.000 1.131 200 R CA 1.775 57.945 56.100 0.116 0.000 0.955 200 R CB -1.117 29.263 30.300 0.134 0.000 0.851 200 R HN 0.459 nan 8.270 nan 0.000 0.432 201 C N 0.388 119.780 119.300 0.153 0.000 2.425 201 C HA -0.060 4.393 4.460 -0.012 0.000 0.277 201 C C 2.666 177.707 174.990 0.086 0.000 1.280 201 C CA 1.325 60.410 59.018 0.111 0.000 1.744 201 C CB -0.932 26.907 27.740 0.166 0.000 1.989 201 C HN 0.680 nan 8.230 nan 0.000 0.491 202 Q N -1.363 118.488 119.800 0.085 0.000 2.050 202 Q HA -0.245 4.087 4.340 -0.012 0.000 0.202 202 Q C 2.100 178.158 176.000 0.098 0.000 0.980 202 Q CA 2.208 58.056 55.803 0.076 0.000 0.840 202 Q CB -0.525 28.253 28.738 0.067 0.000 0.898 202 Q HN 0.859 nan 8.270 nan 0.000 0.424 203 Y N 0.395 120.706 120.300 0.018 0.000 2.097 203 Y HA -0.286 4.256 4.550 -0.013 0.000 0.282 203 Y C 2.054 177.963 175.900 0.015 0.000 1.152 203 Y CA 1.917 60.028 58.100 0.019 0.000 1.136 203 Y CB -0.441 38.029 38.460 0.017 0.000 0.975 203 Y HN -0.045 nan 8.280 nan 0.000 0.498 204 V N -0.507 119.474 119.914 0.113 0.000 2.343 204 V HA -0.342 3.771 4.120 -0.012 0.000 0.247 204 V C 2.270 178.339 176.094 -0.042 0.000 1.051 204 V CA 2.446 64.755 62.300 0.015 0.000 1.036 204 V CB -1.196 30.652 31.823 0.042 0.000 0.654 204 V HN 0.501 nan 8.190 nan 0.000 0.451 205 T N -0.378 114.172 114.554 -0.007 0.000 2.720 205 T HA -0.216 4.127 4.350 -0.012 0.000 0.268 205 T C 1.797 176.484 174.700 -0.023 0.000 1.037 205 T CA 1.747 63.848 62.100 0.003 0.000 1.144 205 T CB -0.248 68.642 68.868 0.036 0.000 0.864 205 T HN 0.613 nan 8.240 nan 0.000 0.444 206 E N 0.576 120.742 120.200 -0.058 0.000 2.077 206 E HA -0.115 4.227 4.350 -0.012 0.000 0.193 206 E C 2.418 178.954 176.600 -0.107 0.000 0.989 206 E CA 0.743 57.099 56.400 -0.073 0.000 0.800 206 E CB 0.023 29.664 29.700 -0.098 0.000 0.746 206 E HN 0.222 nan 8.360 nan 0.000 0.452 207 K N 0.567 120.848 120.400 -0.198 0.000 2.057 207 K HA -0.079 4.234 4.320 -0.012 0.000 0.206 207 K C 2.237 178.791 176.600 -0.076 0.000 1.050 207 K CA 0.652 56.836 56.287 -0.173 0.000 0.935 207 K CB -0.667 31.684 32.500 -0.248 0.000 0.715 207 K HN 0.054 nan 8.250 nan 0.000 0.439 208 V N 1.971 121.851 119.914 -0.056 0.000 2.295 208 V HA -0.201 3.911 4.120 -0.012 0.000 0.246 208 V C 2.441 178.526 176.094 -0.014 0.000 1.049 208 V CA 1.448 63.731 62.300 -0.027 0.000 1.024 208 V CB -0.425 31.388 31.823 -0.016 0.000 0.648 208 V HN 0.187 nan 8.190 nan 0.000 0.447 209 L N -0.095 121.135 121.223 0.011 0.000 2.141 209 L HA -0.124 4.208 4.340 -0.012 0.000 0.209 209 L C 2.715 179.662 176.870 0.128 0.000 1.094 209 L CA 1.363 56.248 54.840 0.074 0.000 0.763 209 L CB -0.825 41.301 42.059 0.112 0.000 0.908 209 L HN 0.371 nan 8.230 nan 0.000 0.437 210 A N 0.293 123.153 122.820 0.068 0.000 1.902 210 A HA -0.173 4.139 4.320 -0.012 0.000 0.217 210 A C 2.554 180.172 177.584 0.056 0.000 1.181 210 A CA 1.772 53.852 52.037 0.072 0.000 0.623 210 A CB -0.617 18.393 19.000 0.017 0.000 0.818 210 A HN 0.395 nan 8.150 nan 0.000 0.443 211 A N -0.634 122.193 122.820 0.011 0.000 1.898 211 A HA 0.024 4.336 4.320 -0.012 0.000 0.216 211 A C 2.237 179.797 177.584 -0.040 0.000 1.181 211 A CA 1.709 53.741 52.037 -0.008 0.000 0.620 211 A CB -0.945 18.045 19.000 -0.018 0.000 0.819 211 A HN 0.371 nan 8.150 nan 0.000 0.442 212 V N -1.425 118.436 119.914 -0.087 0.000 2.287 212 V HA -0.294 3.818 4.120 -0.012 0.000 0.248 212 V C 2.385 178.280 176.094 -0.331 0.000 1.053 212 V CA 2.128 64.290 62.300 -0.230 0.000 1.027 212 V CB -1.007 30.620 31.823 -0.327 0.000 0.646 212 V HN 0.670 nan 8.190 nan 0.000 0.447 213 Y N 0.125 120.409 120.300 -0.027 0.000 2.373 213 Y HA -0.125 4.417 4.550 -0.013 0.000 0.293 213 Y C 2.384 178.281 175.900 -0.006 0.000 1.129 213 Y CA 1.545 59.634 58.100 -0.019 0.000 1.226 213 Y CB -0.323 38.126 38.460 -0.017 0.000 1.000 213 Y HN 0.165 nan 8.280 nan 0.000 0.549 214 K N 0.842 121.293 120.400 0.085 0.000 2.057 214 K HA -0.075 4.238 4.320 -0.012 0.000 0.206 214 K C 2.156 178.776 176.600 0.034 0.000 1.050 214 K CA 1.415 57.738 56.287 0.059 0.000 0.935 214 K CB -0.636 31.889 32.500 0.041 0.000 0.715 214 K HN 0.145 nan 8.250 nan 0.000 0.439 215 A N 0.810 123.633 122.820 0.004 0.000 1.902 215 A HA -0.080 4.232 4.320 -0.012 0.000 0.217 215 A C 2.233 179.839 177.584 0.036 0.000 1.181 215 A CA 1.559 53.611 52.037 0.026 0.000 0.623 215 A CB -0.704 18.266 19.000 -0.049 0.000 0.818 215 A HN 0.322 nan 8.150 nan 0.000 0.443 216 L N -0.558 120.634 121.223 -0.051 0.000 2.131 216 L HA -0.154 4.179 4.340 -0.012 0.000 0.210 216 L C 2.909 179.804 176.870 0.043 0.000 1.092 216 L CA 1.492 56.308 54.840 -0.040 0.000 0.759 216 L CB -0.446 41.556 42.059 -0.096 0.000 0.903 216 L HN 0.549 nan 8.230 nan 0.000 0.435 217 S N -0.197 115.538 115.700 0.058 0.000 2.357 217 S HA -0.177 4.285 4.470 -0.012 0.000 0.221 217 S C 1.601 176.186 174.600 -0.025 0.000 1.031 217 S CA 1.340 59.576 58.200 0.059 0.000 0.982 217 S CB -0.134 63.110 63.200 0.072 0.000 0.853 217 S HN 0.378 nan 8.310 nan 0.000 0.458 218 D N 0.629 121.001 120.400 -0.046 0.000 2.182 218 D HA -0.081 4.551 4.640 -0.012 0.000 0.201 218 D C 1.309 177.327 176.300 -0.470 0.000 0.986 218 D CA 1.094 54.982 54.000 -0.186 0.000 0.847 218 D CB -0.455 40.284 40.800 -0.102 0.000 0.942 218 D HN 0.619 nan 8.370 nan 0.000 0.467 219 H N -0.169 118.711 119.070 -0.318 0.000 2.524 219 H HA 0.035 4.584 4.556 -0.011 0.000 0.280 219 H C -0.026 175.164 175.328 -0.230 0.000 1.018 219 H CA 0.149 56.012 56.048 -0.308 0.000 1.165 219 H CB 0.153 29.826 29.762 -0.149 0.000 1.411 219 H HN 0.269 nan 8.280 nan 0.000 0.569 220 H N -0.609 118.522 119.070 0.102 0.000 2.770 220 H HA -0.148 4.400 4.556 -0.012 0.000 0.309 220 H C 0.130 175.516 175.328 0.098 0.000 1.206 220 H CA 0.314 56.413 56.048 0.085 0.000 1.147 220 H CB -2.117 27.684 29.762 0.065 0.000 1.422 220 H HN 0.283 nan 8.280 nan 0.000 0.420 221 I N 0.756 121.423 120.570 0.162 0.000 2.441 221 I HA -0.028 4.134 4.170 -0.012 0.000 0.287 221 I C 1.151 177.380 176.117 0.187 0.000 1.049 221 I CA -0.551 60.830 61.300 0.134 0.000 1.381 221 I CB 0.055 38.085 38.000 0.049 0.000 1.409 221 I HN 0.151 nan 8.210 nan 0.000 0.523 222 Y N 6.745 127.075 120.300 0.050 0.000 2.613 222 Y HA 0.194 4.737 4.550 -0.012 0.000 0.354 222 Y C 0.923 176.854 175.900 0.052 0.000 1.063 222 Y CA -0.135 57.996 58.100 0.052 0.000 1.384 222 Y CB 0.317 38.801 38.460 0.039 0.000 1.199 222 Y HN 0.515 nan 8.280 nan 0.000 0.517 223 L N 3.032 124.181 121.223 -0.124 0.000 2.081 223 L HA -0.248 4.084 4.340 -0.012 0.000 0.212 223 L C 1.673 178.350 176.870 -0.321 0.000 1.080 223 L CA 1.651 56.408 54.840 -0.138 0.000 0.754 223 L CB -0.231 41.810 42.059 -0.030 0.000 0.893 223 L HN 0.510 nan 8.230 nan 0.000 0.433 224 E N 0.170 119.965 120.200 -0.674 0.000 2.265 224 E HA -0.120 4.223 4.350 -0.012 0.000 0.196 224 E C 1.623 177.948 176.600 -0.458 0.000 0.996 224 E CA 1.022 57.068 56.400 -0.591 0.000 0.832 224 E CB -0.226 29.078 29.700 -0.659 0.000 0.756 224 E HN 0.441 nan 8.360 nan 0.000 0.491 225 G N 0.567 109.058 108.800 -0.515 0.000 3.814 225 G HA2 0.204 4.156 3.960 -0.012 0.000 0.293 225 G HA3 0.204 4.156 3.960 -0.012 0.000 0.293 225 G C -0.158 174.730 174.900 -0.019 0.000 1.243 225 G CA 0.205 45.291 45.100 -0.023 0.000 1.053 225 G HN 0.200 nan 8.290 nan 0.000 0.562 226 T N -2.466 112.035 114.554 -0.087 0.000 2.841 226 T HA 0.764 5.106 4.350 -0.012 0.000 0.296 226 T C -0.958 173.692 174.700 -0.083 0.000 1.166 226 T CA -0.833 61.235 62.100 -0.054 0.000 1.007 226 T CB 2.184 71.033 68.868 -0.033 0.000 1.253 226 T HN -0.017 nan 8.240 nan 0.000 0.511 227 L N 0.565 121.750 121.223 -0.063 0.000 2.376 227 L HA 0.746 5.078 4.340 -0.012 0.000 0.258 227 L C -1.516 175.312 176.870 -0.070 0.000 1.013 227 L CA -1.319 53.458 54.840 -0.105 0.000 0.822 227 L CB 2.296 44.268 42.059 -0.144 0.000 1.388 227 L HN 0.667 nan 8.230 nan 0.000 0.413 228 L N 2.235 123.384 121.223 -0.123 0.000 2.341 228 L HA 0.469 4.801 4.340 -0.012 0.000 0.278 228 L C -0.554 176.221 176.870 -0.158 0.000 1.005 228 L CA -0.119 54.656 54.840 -0.110 0.000 0.818 228 L CB 1.378 43.365 42.059 -0.120 0.000 1.259 228 L HN 0.535 nan 8.230 nan 0.000 0.418 229 K N 7.221 127.572 120.400 -0.081 0.000 2.562 229 K HA 0.531 4.843 4.320 -0.012 0.000 0.206 229 K C -2.783 173.813 176.600 -0.006 0.000 1.033 229 K CA -1.540 54.715 56.287 -0.054 0.000 1.029 229 K CB 0.969 33.479 32.500 0.018 0.000 1.393 229 K HN 0.423 nan 8.250 nan 0.000 0.539 230 P HA 0.187 nan 4.420 nan 0.000 0.287 230 P C -1.186 176.251 177.300 0.229 0.000 1.292 230 P CA -0.741 62.403 63.100 0.074 0.000 0.879 230 P CB 1.035 32.755 31.700 0.033 0.000 1.214 231 N N 1.031 119.849 118.700 0.198 0.000 2.503 231 N HA 0.152 4.884 4.740 -0.012 0.000 0.267 231 N C 0.157 175.818 175.510 0.253 0.000 1.214 231 N CA -0.214 52.961 53.050 0.208 0.000 0.959 231 N CB 0.387 38.955 38.487 0.134 0.000 1.142 231 N HN 0.404 nan 8.380 nan 0.000 0.455 232 M N 0.513 120.199 119.600 0.144 0.000 2.202 232 M HA 0.144 4.617 4.480 -0.012 0.000 0.316 232 M C -0.135 176.176 176.300 0.018 0.000 1.138 232 M CA -0.729 54.544 55.300 -0.045 0.000 1.151 232 M CB 1.104 33.559 32.600 -0.241 0.000 1.422 232 M HN 0.221 nan 8.290 nan 0.000 0.471 233 V N 1.845 121.756 119.914 -0.005 0.000 2.389 233 V HA 0.335 4.448 4.120 -0.012 0.000 0.264 233 V C 0.291 176.361 176.094 -0.040 0.000 1.049 233 V CA -0.146 62.158 62.300 0.007 0.000 0.932 233 V CB 0.229 32.060 31.823 0.012 0.000 1.011 233 V HN 0.996 nan 8.190 nan 0.000 0.475 234 T N 4.282 118.822 114.554 -0.024 0.000 2.864 234 T HA 0.656 4.999 4.350 -0.012 0.000 0.299 234 T C -3.032 171.615 174.700 -0.089 0.000 1.166 234 T CA -2.007 60.046 62.100 -0.079 0.000 1.007 234 T CB 2.697 71.547 68.868 -0.029 0.000 1.219 234 T HN 0.367 nan 8.240 nan 0.000 0.506 235 P HA 0.331 nan 4.420 nan 0.000 0.275 235 P C 0.623 177.745 177.300 -0.297 0.000 1.266 235 P CA -0.058 62.913 63.100 -0.214 0.000 0.793 235 P CB 0.070 31.698 31.700 -0.122 0.000 1.074 236 G N -0.702 107.658 108.800 -0.733 0.000 2.614 236 G HA2 -0.087 3.866 3.960 -0.012 0.000 0.239 236 G HA3 -0.087 3.866 3.960 -0.012 0.000 0.239 236 G C 1.071 175.791 174.900 -0.300 0.000 1.240 236 G CA -0.105 44.517 45.100 -0.795 0.000 0.842 236 G HN 0.733 nan 8.290 nan 0.000 0.584 237 H N 1.065 119.956 119.070 -0.298 0.000 2.489 237 H HA -0.026 4.526 4.556 -0.007 0.000 0.293 237 H C 1.977 177.101 175.328 -0.340 0.000 1.066 237 H CA 1.396 57.197 56.048 -0.412 0.000 1.305 237 H CB 0.244 29.447 29.762 -0.932 0.000 1.386 237 H HN 0.421 nan 8.280 nan 0.000 0.551 238 A N 0.222 122.905 122.820 -0.227 0.000 2.465 238 A HA 0.170 4.482 4.320 -0.012 0.000 0.255 238 A C 0.716 178.206 177.584 -0.156 0.000 1.274 238 A CA -0.228 51.700 52.037 -0.183 0.000 0.920 238 A CB -0.698 18.262 19.000 -0.067 0.000 1.033 238 A HN 0.406 nan 8.150 nan 0.000 0.516 239 C N 1.423 120.614 119.300 -0.181 0.000 2.637 239 C HA 0.357 4.810 4.460 -0.012 0.000 0.418 239 C C 2.389 177.320 174.990 -0.098 0.000 1.319 239 C CA 0.792 59.738 59.018 -0.120 0.000 1.949 239 C CB -0.080 27.597 27.740 -0.105 0.000 2.639 239 C HN 0.717 nan 8.230 nan 0.000 0.594 240 T N 2.107 116.617 114.554 -0.073 0.000 2.809 240 T HA -0.083 4.260 4.350 -0.012 0.000 0.260 240 T C 0.897 175.538 174.700 -0.097 0.000 1.039 240 T CA 0.734 62.785 62.100 -0.081 0.000 1.141 240 T CB -0.475 68.353 68.868 -0.067 0.000 0.869 240 T HN 0.875 nan 8.240 nan 0.000 0.437 241 Q N 1.761 121.502 119.800 -0.099 0.000 2.304 241 Q HA 0.057 4.390 4.340 -0.012 0.000 0.301 241 Q C -0.706 175.124 176.000 -0.284 0.000 1.063 241 Q CA 0.174 55.849 55.803 -0.213 0.000 0.947 241 Q CB 0.430 29.023 28.738 -0.242 0.000 1.201 241 Q HN 0.225 nan 8.270 nan 0.000 0.389 242 K N 3.353 123.524 120.400 -0.383 0.000 2.123 242 K HA 0.350 4.662 4.320 -0.012 0.000 0.259 242 K C -1.256 175.039 176.600 -0.509 0.000 0.960 242 K CA -0.333 55.775 56.287 -0.298 0.000 0.872 242 K CB 1.130 33.515 32.500 -0.192 0.000 1.079 242 K HN 0.513 nan 8.250 nan 0.000 0.440 243 Y N -0.890 119.347 120.300 -0.105 0.000 2.545 243 Y HA 0.192 4.734 4.550 -0.013 0.000 0.348 243 Y C 0.746 176.555 175.900 -0.152 0.000 1.002 243 Y CA -0.828 57.212 58.100 -0.100 0.000 1.039 243 Y CB 1.933 40.344 38.460 -0.080 0.000 1.271 243 Y HN 0.611 nan 8.280 nan 0.000 0.467 244 S N -0.125 115.596 115.700 0.035 0.000 2.669 244 S HA 0.217 4.680 4.470 -0.012 0.000 0.270 244 S C 0.519 175.063 174.600 -0.093 0.000 1.225 244 S CA -0.550 57.602 58.200 -0.081 0.000 0.991 244 S CB 0.618 63.813 63.200 -0.008 0.000 0.987 244 S HN 0.771 nan 8.310 nan 0.000 0.552 245 H N 0.525 119.623 119.070 0.046 0.000 2.457 245 H HA 0.021 4.568 4.556 -0.014 0.000 0.294 245 H C 1.603 176.950 175.328 0.031 0.000 1.064 245 H CA 1.622 57.690 56.048 0.033 0.000 1.330 245 H CB -0.176 29.605 29.762 0.031 0.000 1.395 245 H HN 0.688 nan 8.280 nan 0.000 0.541 246 E N 0.921 121.204 120.200 0.138 0.000 2.150 246 E HA -0.101 4.241 4.350 -0.012 0.000 0.193 246 E C 2.154 178.797 176.600 0.073 0.000 0.985 246 E CA 0.726 57.183 56.400 0.095 0.000 0.814 246 E CB 0.017 29.762 29.700 0.076 0.000 0.752 246 E HN 0.587 nan 8.360 nan 0.000 0.466 247 E N 0.050 120.293 120.200 0.072 0.000 2.072 247 E HA -0.081 4.262 4.350 -0.012 0.000 0.190 247 E C 2.086 178.700 176.600 0.023 0.000 0.982 247 E CA 0.672 57.113 56.400 0.068 0.000 0.803 247 E CB -0.092 29.689 29.700 0.135 0.000 0.755 247 E HN 0.250 nan 8.360 nan 0.000 0.453 248 I N 1.354 121.930 120.570 0.010 0.000 2.226 248 I HA -0.281 3.881 4.170 -0.012 0.000 0.245 248 I C 2.563 178.673 176.117 -0.012 0.000 1.100 248 I CA 0.966 62.248 61.300 -0.030 0.000 1.374 248 I CB -0.314 37.680 38.000 -0.009 0.000 1.057 248 I HN 0.089 nan 8.210 nan 0.000 0.413 249 A N 0.324 123.157 122.820 0.023 0.000 1.902 249 A HA -0.266 4.047 4.320 -0.012 0.000 0.217 249 A C 2.272 179.883 177.584 0.045 0.000 1.181 249 A CA 1.896 53.950 52.037 0.027 0.000 0.623 249 A CB -0.576 18.456 19.000 0.054 0.000 0.818 249 A HN 0.374 nan 8.150 nan 0.000 0.443 250 M N 0.305 119.934 119.600 0.049 0.000 2.117 250 M HA -0.023 4.450 4.480 -0.012 0.000 0.262 250 M C 2.129 178.461 176.300 0.053 0.000 1.065 250 M CA 1.774 57.108 55.300 0.056 0.000 1.114 250 M CB -0.684 31.948 32.600 0.053 0.000 1.361 250 M HN 0.366 nan 8.290 nan 0.000 0.408 251 A N -1.396 121.441 122.820 0.029 0.000 1.930 251 A HA -0.118 4.195 4.320 -0.012 0.000 0.217 251 A C 2.186 179.795 177.584 0.041 0.000 1.175 251 A CA 2.175 54.226 52.037 0.023 0.000 0.627 251 A CB -1.312 17.674 19.000 -0.024 0.000 0.815 251 A HN 0.561 nan 8.150 nan 0.000 0.443 252 T N -0.305 114.270 114.554 0.035 0.000 2.701 252 T HA -0.110 4.232 4.350 -0.012 0.000 0.263 252 T C 1.888 176.667 174.700 0.131 0.000 1.040 252 T CA 1.676 63.813 62.100 0.062 0.000 1.147 252 T CB -0.457 68.399 68.868 -0.021 0.000 0.865 252 T HN 0.140 nan 8.240 nan 0.000 0.426 253 V N 1.617 121.617 119.914 0.144 0.000 2.407 253 V HA -0.168 3.944 4.120 -0.012 0.000 0.248 253 V C 2.755 178.964 176.094 0.192 0.000 1.055 253 V CA 1.874 64.300 62.300 0.210 0.000 1.049 253 V CB -1.132 30.809 31.823 0.196 0.000 0.662 253 V HN 0.540 nan 8.190 nan 0.000 0.455 254 T N 0.405 115.038 114.554 0.131 0.000 2.737 254 T HA -0.115 4.228 4.350 -0.012 0.000 0.265 254 T C 2.122 176.886 174.700 0.108 0.000 1.038 254 T CA 1.540 63.707 62.100 0.111 0.000 1.144 254 T CB -0.403 68.513 68.868 0.081 0.000 0.866 254 T HN 0.565 nan 8.240 nan 0.000 0.434 255 A N 1.395 124.270 122.820 0.092 0.000 1.883 255 A HA -0.044 4.268 4.320 -0.012 0.000 0.217 255 A C 2.302 179.928 177.584 0.070 0.000 1.186 255 A CA 1.360 53.439 52.037 0.070 0.000 0.624 255 A CB -0.912 18.125 19.000 0.062 0.000 0.822 255 A HN 0.482 nan 8.150 nan 0.000 0.444 256 L N -1.423 119.848 121.223 0.081 0.000 2.056 256 L HA -0.160 4.172 4.340 -0.012 0.000 0.207 256 L C 2.807 179.793 176.870 0.192 0.000 1.078 256 L CA 1.467 56.305 54.840 -0.003 0.000 0.749 256 L CB -0.484 41.461 42.059 -0.190 0.000 0.901 256 L HN 0.325 nan 8.230 nan 0.000 0.433 257 R N -0.080 120.628 120.500 0.347 0.000 2.152 257 R HA -0.109 4.223 4.340 -0.012 0.000 0.232 257 R C 2.168 178.575 176.300 0.179 0.000 1.117 257 R CA 1.014 57.319 56.100 0.341 0.000 0.981 257 R CB -0.133 30.293 30.300 0.210 0.000 0.870 257 R HN 0.336 nan 8.270 nan 0.000 0.451 258 R N -0.764 119.809 120.500 0.121 0.000 2.297 258 R HA 0.021 4.354 4.340 -0.012 0.000 0.197 258 R C 1.332 177.660 176.300 0.048 0.000 0.943 258 R CA 1.366 57.508 56.100 0.070 0.000 1.038 258 R CB 0.518 30.849 30.300 0.052 0.000 0.957 258 R HN 0.310 nan 8.270 nan 0.000 0.484 259 T N -4.731 109.849 114.554 0.044 0.000 3.098 259 T HA 0.157 4.500 4.350 -0.012 0.000 0.256 259 T C 0.455 175.088 174.700 -0.111 0.000 0.921 259 T CA -0.284 61.822 62.100 0.010 0.000 0.916 259 T CB 0.293 69.186 68.868 0.041 0.000 1.246 259 T HN -0.177 nan 8.240 nan 0.000 0.511 260 V N 4.504 124.326 119.914 -0.154 0.000 2.368 260 V HA 0.397 4.510 4.120 -0.012 0.000 0.266 260 V C -2.515 173.524 176.094 -0.091 0.000 1.045 260 V CA -1.993 60.048 62.300 -0.432 0.000 0.899 260 V CB 0.501 31.965 31.823 -0.599 0.000 1.006 260 V HN 0.247 nan 8.190 nan 0.000 0.470 261 P HA 0.112 nan 4.420 nan 0.000 0.266 261 P C -2.002 175.376 177.300 0.131 0.000 1.195 261 P CA -0.959 62.101 63.100 -0.067 0.000 0.768 261 P CB 0.162 31.776 31.700 -0.142 0.000 0.838 262 P HA -0.207 nan 4.420 nan 0.000 0.219 262 P C 1.133 178.457 177.300 0.040 0.000 1.146 262 P CA 1.639 64.717 63.100 -0.036 0.000 0.808 262 P CB -0.280 31.339 31.700 -0.135 0.000 0.779 263 A N -0.725 122.107 122.820 0.019 0.000 2.070 263 A HA -0.075 4.238 4.320 -0.012 0.000 0.220 263 A C 1.083 178.658 177.584 -0.015 0.000 1.159 263 A CA 0.699 52.730 52.037 -0.010 0.000 0.656 263 A CB -1.336 17.643 19.000 -0.035 0.000 0.800 263 A HN 0.044 nan 8.150 nan 0.000 0.453 264 V N 1.299 121.235 119.914 0.037 0.000 2.493 264 V HA -0.029 4.084 4.120 -0.012 0.000 0.292 264 V C 1.683 177.786 176.094 0.014 0.000 1.016 264 V CA 0.959 63.256 62.300 -0.004 0.000 1.097 264 V CB 0.508 32.286 31.823 -0.075 0.000 0.947 264 V HN 0.564 nan 8.190 nan 0.000 0.479 265 T N 3.691 118.174 114.554 -0.119 0.000 2.788 265 T HA 0.096 4.439 4.350 -0.012 0.000 0.268 265 T C 0.742 175.345 174.700 -0.160 0.000 1.044 265 T CA 1.439 63.400 62.100 -0.230 0.000 1.139 265 T CB -0.020 68.568 68.868 -0.467 0.000 0.867 265 T HN 0.984 nan 8.240 nan 0.000 0.454 266 G N -0.498 108.211 108.800 -0.152 0.000 2.632 266 G HA2 0.501 4.454 3.960 -0.012 0.000 0.292 266 G HA3 0.501 4.454 3.960 -0.012 0.000 0.292 266 G C -2.005 172.748 174.900 -0.245 0.000 1.465 266 G CA -0.681 44.328 45.100 -0.150 0.000 0.824 266 G HN 0.073 nan 8.290 nan 0.000 0.509 267 V N 1.267 120.994 119.914 -0.312 0.000 2.384 267 V HA 0.635 4.747 4.120 -0.012 0.000 0.287 267 V C 0.212 176.003 176.094 -0.505 0.000 1.020 267 V CA -0.397 61.602 62.300 -0.501 0.000 0.850 267 V CB 1.449 32.823 31.823 -0.748 0.000 0.987 267 V HN 1.059 nan 8.190 nan 0.000 0.436 268 T N 1.908 116.212 114.554 -0.417 0.000 2.963 268 T HA 0.571 4.914 4.350 -0.012 0.000 0.343 268 T C -0.464 174.136 174.700 -0.167 0.000 1.146 268 T CA -0.416 61.513 62.100 -0.284 0.000 1.016 268 T CB -0.232 68.501 68.868 -0.225 0.000 1.046 268 T HN 0.127 nan 8.240 nan 0.000 0.496 269 F N 3.385 123.363 119.950 0.046 0.000 2.572 269 F HA 0.328 4.845 4.527 -0.017 0.000 0.370 269 F C 0.872 176.855 175.800 0.305 0.000 1.103 269 F CA -1.195 56.900 58.000 0.159 0.000 1.286 269 F CB 0.189 39.319 39.000 0.216 0.000 1.105 269 F HN 0.561 nan 8.300 nan 0.000 0.583 270 L N 0.625 122.115 121.223 0.445 0.000 2.399 270 L HA 0.475 4.808 4.340 -0.012 0.000 0.266 270 L C 0.911 177.952 176.870 0.286 0.000 1.114 270 L CA -0.149 54.899 54.840 0.347 0.000 0.804 270 L CB 0.809 42.987 42.059 0.198 0.000 1.146 270 L HN 0.604 nan 8.230 nan 0.000 0.451 271 S N 0.009 115.745 115.700 0.061 0.000 2.470 271 S HA 0.148 4.611 4.470 -0.012 0.000 0.225 271 S C 1.435 175.990 174.600 -0.076 0.000 1.006 271 S CA 0.124 58.167 58.200 -0.261 0.000 0.934 271 S CB -0.928 61.873 63.200 -0.665 0.000 0.778 271 S HN 1.610 nan 8.310 nan 0.000 0.517 272 G N 1.380 110.180 108.800 -0.000 0.000 2.422 272 G HA2 0.075 4.027 3.960 -0.012 0.000 0.301 272 G HA3 0.075 4.027 3.960 -0.012 0.000 0.301 272 G C 1.046 175.975 174.900 0.048 0.000 0.981 272 G CA 0.488 45.605 45.100 0.028 0.000 0.994 272 G HN 1.805 nan 8.290 nan 0.000 0.514 273 G N -2.039 106.770 108.800 0.015 0.000 2.213 273 G HA2 -0.239 3.714 3.960 -0.012 0.000 0.236 273 G HA3 -0.239 3.714 3.960 -0.012 0.000 0.236 273 G C 0.449 175.418 174.900 0.115 0.000 0.991 273 G CA 0.729 45.877 45.100 0.081 0.000 0.629 273 G HN 1.047 nan 8.290 nan 0.000 0.517 274 Q N 1.243 121.071 119.800 0.046 0.000 2.421 274 Q HA 0.494 4.826 4.340 -0.012 0.000 0.255 274 Q C 1.147 177.140 176.000 -0.011 0.000 1.013 274 Q CA 0.387 56.204 55.803 0.024 0.000 0.895 274 Q CB 0.837 29.554 28.738 -0.034 0.000 1.271 274 Q HN 0.699 nan 8.270 nan 0.000 0.460 275 S N 0.547 116.254 115.700 0.012 0.000 2.600 275 S HA 0.016 4.478 4.470 -0.012 0.000 0.265 275 S C 0.696 175.275 174.600 -0.036 0.000 1.325 275 S CA -0.487 57.717 58.200 0.006 0.000 1.002 275 S CB 0.811 64.029 63.200 0.031 0.000 0.921 275 S HN 0.664 nan 8.310 nan 0.000 0.554 276 E N 0.495 120.681 120.200 -0.024 0.000 2.085 276 E HA -0.220 4.123 4.350 -0.012 0.000 0.194 276 E C 1.809 178.389 176.600 -0.034 0.000 0.994 276 E CA 1.561 57.938 56.400 -0.039 0.000 0.801 276 E CB -0.165 29.534 29.700 -0.002 0.000 0.743 276 E HN 0.819 nan 8.360 nan 0.000 0.453 277 E N 1.049 121.251 120.200 0.004 0.000 2.072 277 E HA -0.193 4.150 4.350 -0.012 0.000 0.190 277 E C 1.841 178.452 176.600 0.019 0.000 0.982 277 E CA 1.161 57.581 56.400 0.033 0.000 0.803 277 E CB 0.022 29.757 29.700 0.059 0.000 0.755 277 E HN 0.100 nan 8.360 nan 0.000 0.453 278 E N 0.035 120.246 120.200 0.018 0.000 2.077 278 E HA -0.117 4.226 4.350 -0.012 0.000 0.193 278 E C 1.820 178.415 176.600 -0.007 0.000 0.989 278 E CA 1.549 57.971 56.400 0.036 0.000 0.800 278 E CB -0.490 29.249 29.700 0.065 0.000 0.746 278 E HN 0.284 nan 8.360 nan 0.000 0.452 279 A N -0.185 122.597 122.820 -0.063 0.000 1.902 279 A HA -0.159 4.153 4.320 -0.012 0.000 0.217 279 A C 2.418 180.031 177.584 0.049 0.000 1.181 279 A CA 1.928 53.900 52.037 -0.108 0.000 0.623 279 A CB -0.671 18.052 19.000 -0.462 0.000 0.818 279 A HN 0.299 nan 8.150 nan 0.000 0.443 280 S N -0.173 115.527 115.700 -0.001 0.000 2.357 280 S HA -0.049 4.413 4.470 -0.012 0.000 0.221 280 S C 1.813 176.404 174.600 -0.015 0.000 1.031 280 S CA 1.326 59.476 58.200 -0.084 0.000 0.982 280 S CB -0.456 62.537 63.200 -0.344 0.000 0.853 280 S HN 0.539 nan 8.310 nan 0.000 0.458 281 I N 2.245 122.818 120.570 0.005 0.000 2.226 281 I HA -0.198 3.965 4.170 -0.012 0.000 0.245 281 I C 2.112 178.156 176.117 -0.123 0.000 1.100 281 I CA 0.898 62.151 61.300 -0.077 0.000 1.374 281 I CB -0.452 37.327 38.000 -0.369 0.000 1.057 281 I HN 0.249 nan 8.210 nan 0.000 0.413 282 N N 0.803 119.460 118.700 -0.072 0.000 2.142 282 N HA -0.152 4.581 4.740 -0.012 0.000 0.186 282 N C 1.850 177.356 175.510 -0.008 0.000 1.023 282 N CA 1.097 54.148 53.050 0.001 0.000 0.852 282 N CB -0.423 38.079 38.487 0.024 0.000 0.998 282 N HN 0.206 nan 8.380 nan 0.000 0.424 283 L N 2.068 123.306 121.223 0.025 0.000 2.083 283 L HA -0.073 4.259 4.340 -0.012 0.000 0.209 283 L C 1.796 178.713 176.870 0.078 0.000 1.083 283 L CA 1.623 56.502 54.840 0.064 0.000 0.752 283 L CB -0.980 41.167 42.059 0.146 0.000 0.899 283 L HN 0.213 nan 8.230 nan 0.000 0.433 284 N N -0.251 118.492 118.700 0.072 0.000 2.106 284 N HA -0.192 4.540 4.740 -0.012 0.000 0.188 284 N C 1.776 177.333 175.510 0.078 0.000 1.029 284 N CA 1.450 54.558 53.050 0.096 0.000 0.848 284 N CB 0.038 38.617 38.487 0.152 0.000 1.007 284 N HN 0.493 nan 8.380 nan 0.000 0.423 285 A N 1.403 124.257 122.820 0.057 0.000 1.933 285 A HA -0.064 4.248 4.320 -0.012 0.000 0.218 285 A C 2.325 179.950 177.584 0.068 0.000 1.175 285 A CA 0.779 52.854 52.037 0.063 0.000 0.628 285 A CB -0.575 18.473 19.000 0.080 0.000 0.814 285 A HN 0.369 nan 8.150 nan 0.000 0.444 286 I N 0.037 120.643 120.570 0.059 0.000 2.226 286 I HA -0.259 3.903 4.170 -0.012 0.000 0.245 286 I C 1.963 178.155 176.117 0.124 0.000 1.100 286 I CA 1.208 62.556 61.300 0.079 0.000 1.374 286 I CB -0.357 37.670 38.000 0.045 0.000 1.057 286 I HN 0.360 nan 8.210 nan 0.000 0.413 287 N N 0.742 119.516 118.700 0.124 0.000 2.459 287 N HA -0.104 4.628 4.740 -0.012 0.000 0.181 287 N C 1.409 176.974 175.510 0.091 0.000 1.046 287 N CA 0.881 54.004 53.050 0.122 0.000 0.904 287 N CB 0.108 38.666 38.487 0.118 0.000 0.964 287 N HN 0.458 nan 8.380 nan 0.000 0.444 288 K N 0.001 120.449 120.400 0.080 0.000 2.361 288 K HA 0.105 4.417 4.320 -0.012 0.000 0.194 288 K C 0.556 177.192 176.600 0.060 0.000 1.032 288 K CA -0.230 56.095 56.287 0.063 0.000 1.048 288 K CB 0.420 32.954 32.500 0.057 0.000 0.842 288 K HN 0.013 nan 8.250 nan 0.000 0.526 289 C N 4.751 124.094 119.300 0.072 0.000 2.523 289 C HA 0.026 4.479 4.460 -0.012 0.000 0.406 289 C C -1.584 173.441 174.990 0.058 0.000 1.449 289 C CA -1.434 57.626 59.018 0.069 0.000 1.588 289 C CB -0.061 27.730 27.740 0.086 0.000 2.514 289 C HN 0.303 nan 8.230 nan 0.000 0.606 290 P HA 0.183 nan 4.420 nan 0.000 0.238 290 P C -0.704 176.614 177.300 0.030 0.000 1.714 290 P CA 0.747 63.867 63.100 0.034 0.000 0.908 290 P CB -0.438 31.279 31.700 0.029 0.000 1.893 291 L N 0.508 121.751 121.223 0.033 0.000 2.409 291 L HA 0.381 4.714 4.340 -0.012 0.000 0.262 291 L C -0.047 176.823 176.870 0.000 0.000 0.992 291 L CA -1.582 53.273 54.840 0.024 0.000 0.817 291 L CB 2.433 44.521 42.059 0.048 0.000 1.350 291 L HN -0.100 nan 8.230 nan 0.000 0.411 292 L N 2.739 123.940 121.223 -0.037 0.000 2.477 292 L HA 0.128 4.461 4.340 -0.012 0.000 0.272 292 L C -0.446 176.317 176.870 -0.178 0.000 1.157 292 L CA 0.603 55.385 54.840 -0.096 0.000 0.889 292 L CB -0.035 41.956 42.059 -0.113 0.000 1.158 292 L HN 0.432 nan 8.230 nan 0.000 0.473 293 K N 7.256 127.526 120.400 -0.216 0.000 2.527 293 K HA 0.353 4.666 4.320 -0.012 0.000 0.240 293 K C -1.761 174.499 176.600 -0.566 0.000 0.989 293 K CA -1.184 54.871 56.287 -0.386 0.000 0.985 293 K CB 1.118 33.630 32.500 0.020 0.000 1.221 293 K HN 0.444 nan 8.250 nan 0.000 0.458 294 P HA -0.084 nan 4.420 nan 0.000 0.242 294 P C -0.874 176.045 177.300 -0.635 0.000 1.197 294 P CA 0.381 62.988 63.100 -0.821 0.000 0.765 294 P CB 0.176 31.363 31.700 -0.854 0.000 0.936 295 W N -0.761 120.506 121.300 -0.055 0.000 2.962 295 W HA 0.677 5.331 4.660 -0.010 0.000 0.341 295 W C -0.625 175.850 176.519 -0.073 0.000 1.155 295 W CA -1.738 55.557 57.345 -0.083 0.000 1.165 295 W CB 0.928 30.319 29.460 -0.115 0.000 1.435 295 W HN -0.231 nan 8.180 nan 0.000 0.546 296 A N 2.210 125.138 122.820 0.181 0.000 2.511 296 A HA 0.479 4.792 4.320 -0.012 0.000 0.242 296 A C -0.606 177.025 177.584 0.078 0.000 1.069 296 A CA 0.036 52.123 52.037 0.082 0.000 0.763 296 A CB 0.198 19.187 19.000 -0.019 0.000 1.001 296 A HN 0.641 nan 8.150 nan 0.000 0.498 297 L N 3.330 124.616 121.223 0.106 0.000 2.366 297 L HA 0.402 4.734 4.340 -0.012 0.000 0.266 297 L C 0.496 177.446 176.870 0.134 0.000 1.010 297 L CA -0.136 54.779 54.840 0.126 0.000 0.879 297 L CB 1.230 43.468 42.059 0.300 0.000 1.228 297 L HN 0.924 nan 8.230 nan 0.000 0.439 298 T N 1.481 116.047 114.554 0.020 0.000 2.598 298 T HA 0.666 5.009 4.350 -0.012 0.000 0.254 298 T C -1.032 173.693 174.700 0.042 0.000 0.889 298 T CA -0.347 61.769 62.100 0.028 0.000 1.091 298 T CB 1.070 69.829 68.868 -0.182 0.000 1.437 298 T HN 0.192 nan 8.240 nan 0.000 0.542 299 F N 0.016 119.824 119.950 -0.237 0.000 2.556 299 F HA 0.840 5.356 4.527 -0.018 0.000 0.327 299 F C 0.020 175.638 175.800 -0.305 0.000 1.059 299 F CA -1.181 56.531 58.000 -0.479 0.000 0.953 299 F CB 1.731 40.032 39.000 -1.166 0.000 1.227 299 F HN 0.359 nan 8.300 nan 0.000 0.478 300 S N 1.918 117.596 115.700 -0.036 0.000 2.440 300 S HA 0.384 4.846 4.470 -0.012 0.000 0.142 300 S C -1.839 172.986 174.600 0.375 0.000 1.578 300 S CA -0.410 57.841 58.200 0.084 0.000 1.260 300 S CB -0.639 62.594 63.200 0.056 0.000 1.407 300 S HN 0.509 nan 8.310 nan 0.000 0.392 301 Y N 0.958 121.442 120.300 0.306 0.000 2.308 301 Y HA 0.621 5.167 4.550 -0.007 0.000 0.329 301 Y C 1.285 177.277 175.900 0.153 0.000 1.111 301 Y CA -0.581 57.647 58.100 0.213 0.000 1.179 301 Y CB 1.294 39.866 38.460 0.186 0.000 1.201 301 Y HN 0.480 nan 8.280 nan 0.000 0.483 302 G N 2.604 111.554 108.800 0.251 0.000 2.687 302 G HA2 0.014 3.966 3.960 -0.012 0.000 0.222 302 G HA3 0.014 3.966 3.960 -0.012 0.000 0.222 302 G C 1.426 176.392 174.900 0.109 0.000 1.445 302 G CA -0.149 45.037 45.100 0.144 0.000 0.836 302 G HN 0.529 nan 8.290 nan 0.000 0.598 303 R N 0.690 121.225 120.500 0.057 0.000 2.081 303 R HA 0.046 4.378 4.340 -0.012 0.000 0.235 303 R C 2.749 179.062 176.300 0.023 0.000 1.131 303 R CA 1.212 57.330 56.100 0.030 0.000 0.960 303 R CB -0.360 29.935 30.300 -0.008 0.000 0.856 303 R HN 0.330 nan 8.270 nan 0.000 0.436 304 A N 0.345 123.142 122.820 -0.039 0.000 2.225 304 A HA -0.051 4.262 4.320 -0.012 0.000 0.215 304 A C 1.743 179.366 177.584 0.065 0.000 1.164 304 A CA 0.990 52.976 52.037 -0.086 0.000 0.710 304 A CB -0.144 18.583 19.000 -0.456 0.000 0.780 304 A HN 0.230 nan 8.150 nan 0.000 0.473 305 L N -2.370 118.945 121.223 0.153 0.000 2.817 305 L HA 0.125 4.458 4.340 -0.012 0.000 0.248 305 L C 1.912 178.913 176.870 0.217 0.000 1.133 305 L CA 0.278 55.250 54.840 0.220 0.000 0.935 305 L CB 0.267 42.517 42.059 0.318 0.000 1.266 305 L HN 0.388 nan 8.230 nan 0.000 0.535 306 Q N -0.919 118.970 119.800 0.148 0.000 2.245 306 Q HA 0.229 4.561 4.340 -0.012 0.000 0.236 306 Q C 2.119 178.205 176.000 0.143 0.000 0.842 306 Q CA 0.508 56.401 55.803 0.151 0.000 0.945 306 Q CB 0.717 29.556 28.738 0.168 0.000 1.122 306 Q HN 0.384 nan 8.270 nan 0.000 0.506 307 A N 1.344 124.224 122.820 0.101 0.000 1.863 307 A HA -0.293 4.019 4.320 -0.012 0.000 0.218 307 A C 2.207 179.846 177.584 0.093 0.000 1.233 307 A CA 2.386 54.469 52.037 0.078 0.000 0.655 307 A CB -0.950 18.082 19.000 0.053 0.000 0.839 307 A HN 0.279 nan 8.150 nan 0.000 0.454 308 S N -0.296 115.462 115.700 0.096 0.000 2.370 308 S HA -0.050 4.413 4.470 -0.012 0.000 0.226 308 S C 2.305 176.987 174.600 0.137 0.000 1.033 308 S CA 1.356 59.617 58.200 0.101 0.000 1.011 308 S CB -0.638 62.616 63.200 0.090 0.000 0.852 308 S HN 0.876 nan 8.310 nan 0.000 0.457 309 A N 1.593 124.514 122.820 0.168 0.000 1.865 309 A HA -0.086 4.227 4.320 -0.012 0.000 0.217 309 A C 2.160 179.907 177.584 0.272 0.000 1.191 309 A CA 1.383 53.547 52.037 0.210 0.000 0.623 309 A CB -0.889 18.230 19.000 0.200 0.000 0.826 309 A HN 0.443 nan 8.150 nan 0.000 0.444 310 L N -0.739 120.632 121.223 0.246 0.000 2.012 310 L HA -0.244 4.089 4.340 -0.012 0.000 0.210 310 L C 2.714 179.695 176.870 0.185 0.000 1.073 310 L CA 2.141 57.108 54.840 0.213 0.000 0.748 310 L CB -0.380 41.716 42.059 0.063 0.000 0.891 310 L HN 0.509 nan 8.230 nan 0.000 0.431 311 K N -0.014 120.460 120.400 0.123 0.000 2.026 311 K HA -0.206 4.107 4.320 -0.012 0.000 0.208 311 K C 2.093 178.755 176.600 0.103 0.000 1.048 311 K CA 1.427 57.763 56.287 0.081 0.000 0.929 311 K CB -0.119 32.419 32.500 0.062 0.000 0.713 311 K HN 0.287 nan 8.250 nan 0.000 0.439 312 A N 0.555 123.463 122.820 0.148 0.000 1.933 312 A HA -0.187 4.126 4.320 -0.012 0.000 0.218 312 A C 1.881 179.602 177.584 0.228 0.000 1.175 312 A CA 1.432 53.565 52.037 0.159 0.000 0.628 312 A CB -0.977 18.119 19.000 0.161 0.000 0.814 312 A HN 0.727 nan 8.150 nan 0.000 0.444 313 W N 0.144 121.492 121.300 0.079 0.000 2.354 313 W HA 0.099 4.733 4.660 -0.044 0.000 0.315 313 W C 1.714 178.273 176.519 0.067 0.000 1.206 313 W CA 2.102 59.509 57.345 0.104 0.000 1.290 313 W CB -0.749 28.799 29.460 0.147 0.000 1.152 313 W HN 0.738 nan 8.180 nan 0.000 0.489 314 G N -0.431 108.286 108.800 -0.139 0.000 2.186 314 G HA2 -0.157 3.795 3.960 -0.012 0.000 0.266 314 G HA3 -0.157 3.795 3.960 -0.012 0.000 0.266 314 G C 1.376 175.828 174.900 -0.747 0.000 0.982 314 G CA 1.357 46.249 45.100 -0.347 0.000 0.670 314 G HN 1.612 nan 8.290 nan 0.000 0.533 315 G N -1.446 106.307 108.800 -1.744 0.000 2.176 315 G HA2 -0.252 3.700 3.960 -0.012 0.000 0.253 315 G HA3 -0.252 3.700 3.960 -0.012 0.000 0.253 315 G C 0.228 174.586 174.900 -0.903 0.000 0.979 315 G CA 1.058 45.021 45.100 -1.895 0.000 0.641 315 G HN 1.068 nan 8.290 nan 0.000 0.530 316 K N 0.459 120.505 120.400 -0.590 0.000 2.185 316 K HA 0.425 4.738 4.320 -0.012 0.000 0.269 316 K C 1.092 177.799 176.600 0.177 0.000 0.987 316 K CA -0.625 55.579 56.287 -0.137 0.000 0.865 316 K CB 1.563 34.009 32.500 -0.090 0.000 1.090 316 K HN 0.131 nan 8.250 nan 0.000 0.450 317 K N 1.864 122.336 120.400 0.119 0.000 2.103 317 K HA -0.233 4.080 4.320 -0.012 0.000 0.207 317 K C 1.595 178.357 176.600 0.270 0.000 1.048 317 K CA 1.852 58.259 56.287 0.201 0.000 0.930 317 K CB 0.070 32.561 32.500 -0.015 0.000 0.716 317 K HN 0.675 nan 8.250 nan 0.000 0.444 318 E N 0.872 121.171 120.200 0.164 0.000 2.265 318 E HA -0.155 4.188 4.350 -0.012 0.000 0.196 318 E C 0.827 177.529 176.600 0.171 0.000 0.996 318 E CA 0.853 57.337 56.400 0.140 0.000 0.832 318 E CB -0.173 29.577 29.700 0.083 0.000 0.756 318 E HN 0.253 nan 8.360 nan 0.000 0.491 319 N N 0.820 119.662 118.700 0.236 0.000 2.313 319 N HA 0.029 4.761 4.740 -0.012 0.000 0.207 319 N C 1.279 176.972 175.510 0.304 0.000 1.141 319 N CA -0.032 53.169 53.050 0.250 0.000 0.830 319 N CB 0.471 39.111 38.487 0.256 0.000 1.008 319 N HN 0.181 nan 8.380 nan 0.000 0.481 320 L N 1.743 123.146 121.223 0.300 0.000 1.956 320 L HA -0.216 4.117 4.340 -0.012 0.000 0.216 320 L C 1.987 178.929 176.870 0.119 0.000 1.073 320 L CA 1.974 56.943 54.840 0.216 0.000 0.762 320 L CB -0.344 41.840 42.059 0.208 0.000 0.889 320 L HN -0.089 nan 8.230 nan 0.000 0.433 321 K N 0.090 120.555 120.400 0.108 0.000 2.032 321 K HA -0.136 4.176 4.320 -0.012 0.000 0.209 321 K C 2.140 178.792 176.600 0.086 0.000 1.048 321 K CA 1.641 57.975 56.287 0.079 0.000 0.927 321 K CB -1.213 31.330 32.500 0.071 0.000 0.712 321 K HN 0.530 nan 8.250 nan 0.000 0.441 322 A N 1.605 124.489 122.820 0.107 0.000 1.908 322 A HA -0.130 4.183 4.320 -0.012 0.000 0.218 322 A C 2.482 180.140 177.584 0.123 0.000 1.181 322 A CA 2.377 54.478 52.037 0.107 0.000 0.627 322 A CB -0.701 18.368 19.000 0.115 0.000 0.818 322 A HN 0.341 nan 8.150 nan 0.000 0.445 323 A N -0.737 122.176 122.820 0.154 0.000 1.877 323 A HA -0.210 4.102 4.320 -0.012 0.000 0.216 323 A C 2.114 179.773 177.584 0.125 0.000 1.186 323 A CA 1.623 53.759 52.037 0.165 0.000 0.620 323 A CB -0.626 18.494 19.000 0.201 0.000 0.822 323 A HN 0.655 nan 8.150 nan 0.000 0.443 324 Q N -1.076 118.775 119.800 0.086 0.000 2.170 324 Q HA -0.216 4.116 4.340 -0.012 0.000 0.203 324 Q C 2.020 178.091 176.000 0.117 0.000 0.976 324 Q CA 1.456 57.321 55.803 0.102 0.000 0.858 324 Q CB -0.135 28.633 28.738 0.050 0.000 0.907 324 Q HN 0.727 nan 8.270 nan 0.000 0.433 325 E N 1.167 121.418 120.200 0.085 0.000 2.077 325 E HA -0.191 4.151 4.350 -0.012 0.000 0.193 325 E C 1.702 178.337 176.600 0.058 0.000 0.989 325 E CA 1.181 57.615 56.400 0.057 0.000 0.800 325 E CB 0.100 29.832 29.700 0.054 0.000 0.746 325 E HN 0.210 nan 8.360 nan 0.000 0.452 326 E N -0.398 119.857 120.200 0.091 0.000 2.077 326 E HA -0.189 4.154 4.350 -0.012 0.000 0.193 326 E C 1.994 178.659 176.600 0.108 0.000 0.989 326 E CA 1.101 57.557 56.400 0.093 0.000 0.800 326 E CB -0.715 29.054 29.700 0.115 0.000 0.746 326 E HN 0.422 nan 8.360 nan 0.000 0.452 327 Y N 1.970 122.278 120.300 0.013 0.000 2.097 327 Y HA -0.226 4.320 4.550 -0.008 0.000 0.282 327 Y C 2.278 178.168 175.900 -0.017 0.000 1.152 327 Y CA 1.138 59.234 58.100 -0.005 0.000 1.136 327 Y CB -0.638 37.804 38.460 -0.030 0.000 0.975 327 Y HN -0.198 nan 8.280 nan 0.000 0.498 328 V N 1.180 120.939 119.914 -0.258 0.000 2.332 328 V HA -0.355 3.758 4.120 -0.012 0.000 0.248 328 V C 2.368 178.325 176.094 -0.229 0.000 1.055 328 V CA 2.438 64.537 62.300 -0.336 0.000 1.038 328 V CB -0.669 31.068 31.823 -0.143 0.000 0.651 328 V HN 0.377 nan 8.190 nan 0.000 0.450 329 K N -0.505 119.825 120.400 -0.117 0.000 2.097 329 K HA -0.144 4.169 4.320 -0.012 0.000 0.206 329 K C 2.408 178.942 176.600 -0.111 0.000 1.049 329 K CA 1.040 57.282 56.287 -0.074 0.000 0.933 329 K CB -0.200 32.291 32.500 -0.015 0.000 0.717 329 K HN 0.280 nan 8.250 nan 0.000 0.442 330 R N 0.430 120.854 120.500 -0.126 0.000 2.090 330 R HA 0.028 4.360 4.340 -0.012 0.000 0.228 330 R C 2.199 178.336 176.300 -0.272 0.000 1.110 330 R CA 1.209 57.216 56.100 -0.154 0.000 0.973 330 R CB -0.935 29.333 30.300 -0.053 0.000 0.869 330 R HN 0.210 nan 8.270 nan 0.000 0.440 331 A N 1.110 123.732 122.820 -0.330 0.000 1.902 331 A HA -0.081 4.231 4.320 -0.012 0.000 0.217 331 A C 2.344 179.773 177.584 -0.258 0.000 1.181 331 A CA 1.086 52.917 52.037 -0.343 0.000 0.623 331 A CB -0.536 18.184 19.000 -0.468 0.000 0.818 331 A HN 0.186 nan 8.150 nan 0.000 0.443 332 L N -0.932 120.166 121.223 -0.209 0.000 2.056 332 L HA -0.159 4.173 4.340 -0.012 0.000 0.207 332 L C 3.117 179.896 176.870 -0.152 0.000 1.078 332 L CA 0.969 55.732 54.840 -0.129 0.000 0.749 332 L CB -0.547 41.464 42.059 -0.080 0.000 0.901 332 L HN 0.439 nan 8.230 nan 0.000 0.433 333 A N 0.328 123.008 122.820 -0.233 0.000 1.877 333 A HA -0.211 4.101 4.320 -0.012 0.000 0.216 333 A C 2.053 179.266 177.584 -0.619 0.000 1.186 333 A CA 1.893 53.653 52.037 -0.463 0.000 0.620 333 A CB -0.593 18.061 19.000 -0.576 0.000 0.822 333 A HN 0.442 nan 8.150 nan 0.000 0.443 334 N N -0.132 118.221 118.700 -0.579 0.000 2.244 334 N HA -0.110 4.623 4.740 -0.012 0.000 0.183 334 N C 1.980 177.271 175.510 -0.365 0.000 1.016 334 N CA 1.347 53.984 53.050 -0.688 0.000 0.866 334 N CB -0.322 37.343 38.487 -1.370 0.000 0.980 334 N HN 0.506 nan 8.380 nan 0.000 0.430 335 S N 0.900 116.489 115.700 -0.186 0.000 2.382 335 S HA 0.034 4.497 4.470 -0.012 0.000 0.228 335 S C 1.991 176.613 174.600 0.038 0.000 1.027 335 S CA 0.585 58.822 58.200 0.061 0.000 0.991 335 S CB -0.077 63.145 63.200 0.037 0.000 0.823 335 S HN 0.210 nan 8.310 nan 0.000 0.469 336 L N 0.873 122.090 121.223 -0.010 0.000 2.109 336 L HA 0.056 4.388 4.340 -0.012 0.000 0.207 336 L C 2.961 179.876 176.870 0.075 0.000 1.086 336 L CA 0.959 55.834 54.840 0.059 0.000 0.760 336 L CB -0.685 41.456 42.059 0.136 0.000 0.910 336 L HN 0.398 nan 8.230 nan 0.000 0.437 337 A N 0.306 123.121 122.820 -0.008 0.000 1.902 337 A HA -0.263 4.049 4.320 -0.012 0.000 0.217 337 A C 2.309 179.939 177.584 0.078 0.000 1.181 337 A CA 1.740 53.791 52.037 0.023 0.000 0.623 337 A CB -1.193 17.730 19.000 -0.128 0.000 0.818 337 A HN 0.703 nan 8.150 nan 0.000 0.443 338 C N -1.450 117.911 119.300 0.101 0.000 2.525 338 C HA 0.231 4.683 4.460 -0.012 0.000 0.279 338 C C 1.555 176.607 174.990 0.103 0.000 1.437 338 C CA 0.457 59.558 59.018 0.139 0.000 1.704 338 C CB -1.768 26.084 27.740 0.187 0.000 1.672 338 C HN 0.621 nan 8.230 nan 0.000 0.582 339 Q N 0.092 119.946 119.800 0.089 0.000 2.164 339 Q HA 0.267 4.600 4.340 -0.012 0.000 0.226 339 Q C 1.483 177.528 176.000 0.074 0.000 0.813 339 Q CA 0.424 56.271 55.803 0.073 0.000 0.978 339 Q CB 0.822 29.597 28.738 0.062 0.000 1.149 339 Q HN 0.718 nan 8.270 nan 0.000 0.489 340 G N 2.362 111.215 108.800 0.088 0.000 2.198 340 G HA2 -0.315 3.638 3.960 -0.012 0.000 0.260 340 G HA3 -0.315 3.638 3.960 -0.012 0.000 0.260 340 G C 0.383 175.330 174.900 0.079 0.000 1.025 340 G CA 0.688 45.839 45.100 0.085 0.000 0.769 340 G HN 0.269 nan 8.290 nan 0.000 0.507 341 K N -0.879 119.578 120.400 0.095 0.000 2.537 341 K HA 0.259 4.572 4.320 -0.012 0.000 0.206 341 K C -0.126 176.548 176.600 0.123 0.000 1.041 341 K CA -0.607 55.729 56.287 0.082 0.000 1.090 341 K CB 0.745 33.284 32.500 0.065 0.000 0.833 341 K HN 0.356 nan 8.250 nan 0.000 0.493 342 Y N 1.150 121.446 120.300 -0.005 0.000 2.320 342 Y HA 0.240 4.785 4.550 -0.009 0.000 0.334 342 Y C -0.611 175.276 175.900 -0.021 0.000 1.055 342 Y CA -0.250 57.840 58.100 -0.018 0.000 1.143 342 Y CB 1.341 39.785 38.460 -0.027 0.000 1.193 342 Y HN -0.158 nan 8.280 nan 0.000 0.477 343 T N 8.694 122.858 114.554 -0.651 0.000 2.930 343 T HA 0.341 4.684 4.350 -0.012 0.000 0.313 343 T C -2.562 171.681 174.700 -0.760 0.000 1.019 343 T CA -1.193 60.581 62.100 -0.543 0.000 1.004 343 T CB 1.078 69.797 68.868 -0.249 0.000 0.987 343 T HN 0.454 nan 8.240 nan 0.000 0.456 344 P HA 0.144 nan 4.420 nan 0.000 0.269 344 P C 0.380 177.540 177.300 -0.234 0.000 1.211 344 P CA -0.070 62.760 63.100 -0.449 0.000 0.781 344 P CB 0.669 32.239 31.700 -0.216 0.000 0.877 345 S N -0.044 115.583 115.700 -0.123 0.000 3.517 345 S HA 0.513 4.975 4.470 -0.012 0.000 0.173 345 S C 1.055 175.637 174.600 -0.031 0.000 0.785 345 S CA 0.461 58.619 58.200 -0.070 0.000 0.932 345 S CB 0.080 63.250 63.200 -0.049 0.000 1.213 345 S HN 0.525 nan 8.310 nan 0.000 0.772 346 G N 0.275 109.070 108.800 -0.008 0.000 4.211 346 G HA2 0.256 4.208 3.960 -0.012 0.000 0.192 346 G HA3 0.256 4.208 3.960 -0.012 0.000 0.192 346 G C -0.026 174.882 174.900 0.014 0.000 0.951 346 G CA 0.170 45.271 45.100 0.002 0.000 0.804 346 G HN 0.549 nan 8.290 nan 0.000 0.489 347 Q N -0.710 119.103 119.800 0.022 0.000 3.079 347 Q HA 0.590 4.922 4.340 -0.012 0.000 0.199 347 Q C 1.463 177.487 176.000 0.039 0.000 1.156 347 Q CA 0.312 56.132 55.803 0.028 0.000 0.442 347 Q CB 1.087 29.842 28.738 0.028 0.000 5.300 347 Q HN 1.002 nan 8.270 nan 0.000 0.308 348 A N -0.936 121.910 122.820 0.042 0.000 3.172 348 A HA -0.102 4.211 4.320 -0.012 0.000 0.263 348 A C 0.808 178.418 177.584 0.043 0.000 1.215 348 A CA 1.498 53.563 52.037 0.046 0.000 1.065 348 A CB -2.549 16.485 19.000 0.057 0.000 1.148 348 A HN 1.755 nan 8.150 nan 0.000 0.904 349 G N -2.515 106.308 108.800 0.039 0.000 2.877 349 G HA2 0.265 4.218 3.960 -0.012 0.000 0.279 349 G HA3 0.265 4.218 3.960 -0.012 0.000 0.279 349 G C 0.936 175.856 174.900 0.034 0.000 1.431 349 G CA 1.091 46.213 45.100 0.036 0.000 0.883 349 G HN 2.144 nan 8.290 nan 0.000 0.547 350 A N -0.733 122.106 122.820 0.031 0.000 2.178 350 A HA 0.616 4.929 4.320 -0.012 0.000 0.211 350 A C 2.629 180.232 177.584 0.032 0.000 1.157 350 A CA 1.740 53.795 52.037 0.029 0.000 0.780 350 A CB -0.401 18.613 19.000 0.024 0.000 0.828 350 A HN 2.330 nan 8.150 nan 0.000 0.476 351 A N -0.184 122.657 122.820 0.036 0.000 2.067 351 A HA 0.288 4.601 4.320 -0.012 0.000 0.219 351 A C 2.137 179.745 177.584 0.039 0.000 1.158 351 A CA 1.461 53.521 52.037 0.038 0.000 0.661 351 A CB -0.467 18.560 19.000 0.044 0.000 0.801 351 A HN 0.920 nan 8.150 nan 0.000 0.452 352 A N -1.352 121.492 122.820 0.039 0.000 2.218 352 A HA 0.226 4.539 4.320 -0.012 0.000 0.209 352 A C 2.027 179.632 177.584 0.035 0.000 1.168 352 A CA 1.273 53.332 52.037 0.036 0.000 0.804 352 A CB -0.319 18.705 19.000 0.039 0.000 0.834 352 A HN 0.439 nan 8.150 nan 0.000 0.482 353 S N -0.485 115.237 115.700 0.037 0.000 2.524 353 S HA 0.127 4.590 4.470 -0.012 0.000 0.215 353 S C 0.349 174.972 174.600 0.038 0.000 0.986 353 S CA -0.308 57.915 58.200 0.038 0.000 0.911 353 S CB -0.080 63.141 63.200 0.035 0.000 0.805 353 S HN 0.619 nan 8.310 nan 0.000 0.501 354 E N 2.474 122.697 120.200 0.039 0.000 2.283 354 E HA 0.249 4.592 4.350 -0.012 0.000 0.278 354 E C -0.180 176.454 176.600 0.056 0.000 1.027 354 E CA -0.363 56.064 56.400 0.044 0.000 0.843 354 E CB 1.264 30.988 29.700 0.041 0.000 1.062 354 E HN 0.447 nan 8.360 nan 0.000 0.401 355 S N 2.744 118.491 115.700 0.077 0.000 2.533 355 S HA 0.089 4.552 4.470 -0.012 0.000 0.282 355 S C 0.590 175.258 174.600 0.114 0.000 1.304 355 S CA -0.458 57.811 58.200 0.115 0.000 1.063 355 S CB 0.324 63.632 63.200 0.180 0.000 0.881 355 S HN 0.491 nan 8.310 nan 0.000 0.493 356 L N 2.402 123.686 121.223 0.100 0.000 2.791 356 L HA 0.377 4.710 4.340 -0.012 0.000 0.239 356 L C 0.317 177.221 176.870 0.058 0.000 1.203 356 L CA -0.440 54.435 54.840 0.059 0.000 1.002 356 L CB -0.464 41.606 42.059 0.019 0.000 1.295 356 L HN 0.686 nan 8.230 nan 0.000 0.504 357 F N 2.361 122.284 119.950 -0.045 0.000 2.572 357 F HA 0.251 4.779 4.527 0.001 0.000 0.370 357 F C 0.202 175.915 175.800 -0.145 0.000 1.103 357 F CA 0.138 58.058 58.000 -0.134 0.000 1.286 357 F CB 0.418 39.226 39.000 -0.320 0.000 1.105 357 F HN -0.102 nan 8.300 nan 0.000 0.583 358 I N 5.731 125.733 120.570 -0.946 0.000 2.493 358 I HA 0.149 4.312 4.170 -0.012 0.000 0.279 358 I C -0.271 175.313 176.117 -0.889 0.000 1.045 358 I CA -0.585 60.325 61.300 -0.651 0.000 1.106 358 I CB 1.304 39.096 38.000 -0.348 0.000 1.216 358 I HN 0.460 nan 8.210 nan 0.000 0.459 359 S N 4.688 119.994 115.700 -0.656 0.000 2.563 359 S HA 0.168 4.631 4.470 -0.012 0.000 0.284 359 S C 0.201 174.670 174.600 -0.219 0.000 1.331 359 S CA -0.171 57.830 58.200 -0.331 0.000 1.047 359 S CB 0.269 63.484 63.200 0.026 0.000 0.859 359 S HN 0.537 nan 8.310 nan 0.000 0.514 360 N N 0.000 118.619 118.700 -0.134 0.000 1.763 360 N HA 0.000 4.733 4.740 -0.012 0.000 0.220 360 N CA 0.000 52.995 53.050 -0.092 0.000 0.885 360 N CB 0.000 38.436 38.487 -0.085 0.000 1.341 360 N HN 0.000 nan 8.380 nan 0.000 0.667