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 2quu_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 GADFAMWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGA DATA SEQUENCE AASESLFISN HAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.094 177.300 -0.344 0.000 1.155 1 P CA 0.000 63.008 63.100 -0.153 0.000 0.800 1 P CB 0.000 31.583 31.700 -0.196 0.000 0.726 2 H N 0.778 119.826 119.070 -0.036 0.000 2.489 2 H HA 0.470 5.022 4.556 -0.006 0.000 0.343 2 H C -0.492 174.676 175.328 -0.266 0.000 1.086 2 H CA -0.441 55.523 56.048 -0.139 0.000 1.198 2 H CB 2.587 32.274 29.762 -0.125 0.000 1.490 2 H HN -0.046 nan 8.280 nan 0.000 0.504 3 S N 2.668 118.242 115.700 -0.209 0.000 2.523 3 S HA 0.119 4.585 4.470 -0.005 0.000 0.275 3 S C -0.326 173.996 174.600 -0.464 0.000 1.281 3 S CA -0.418 57.629 58.200 -0.255 0.000 1.050 3 S CB 0.048 63.161 63.200 -0.146 0.000 0.937 3 S HN 0.557 nan 8.310 nan 0.000 0.492 4 H N 4.450 123.453 119.070 -0.111 0.000 2.423 4 H HA 0.281 4.834 4.556 -0.006 0.000 0.237 4 H C -2.390 172.866 175.328 -0.120 0.000 1.391 4 H CA -1.627 54.363 56.048 -0.097 0.000 1.453 4 H CB 0.114 29.818 29.762 -0.097 0.000 1.484 4 H HN 0.530 nan 8.280 nan 0.000 0.505 5 P HA -0.108 nan 4.420 nan 0.000 0.252 5 P C 0.841 178.126 177.300 -0.026 0.000 1.126 5 P CA 0.309 63.384 63.100 -0.041 0.000 0.777 5 P CB 0.591 32.267 31.700 -0.039 0.000 0.711 6 A N 4.121 126.923 122.820 -0.030 0.000 2.016 6 A HA 0.083 4.400 4.320 -0.005 0.000 0.217 6 A C 0.718 178.288 177.584 -0.023 0.000 1.162 6 A CA 1.014 53.047 52.037 -0.006 0.000 0.662 6 A CB -0.149 18.873 19.000 0.036 0.000 0.812 6 A HN 0.506 nan 8.150 nan 0.000 0.450 7 L N -0.611 120.578 121.223 -0.056 0.000 2.371 7 L HA 0.426 4.762 4.340 -0.005 0.000 0.262 7 L C 0.160 176.967 176.870 -0.105 0.000 1.006 7 L CA -0.831 53.954 54.840 -0.092 0.000 0.818 7 L CB 2.350 44.313 42.059 -0.160 0.000 1.354 7 L HN 0.198 nan 8.230 nan 0.000 0.415 8 T N -2.643 111.856 114.554 -0.093 0.000 2.881 8 T HA 0.360 4.706 4.350 -0.005 0.000 0.278 8 T C -2.135 172.499 174.700 -0.110 0.000 0.982 8 T CA -1.792 60.259 62.100 -0.081 0.000 0.989 8 T CB 1.573 70.409 68.868 -0.053 0.000 1.058 8 T HN 0.296 nan 8.240 nan 0.000 0.529 9 P HA -0.055 nan 4.420 nan 0.000 0.216 9 P C 1.190 178.444 177.300 -0.076 0.000 1.150 9 P CA 0.999 64.047 63.100 -0.087 0.000 0.837 9 P CB 0.049 31.718 31.700 -0.053 0.000 0.786 10 E N -0.505 119.662 120.200 -0.055 0.000 2.077 10 E HA -0.187 4.159 4.350 -0.005 0.000 0.193 10 E C 2.149 178.724 176.600 -0.042 0.000 0.989 10 E CA 1.209 57.587 56.400 -0.038 0.000 0.800 10 E CB -0.786 28.898 29.700 -0.026 0.000 0.746 10 E HN 0.384 nan 8.360 nan 0.000 0.452 11 Q N 0.440 120.203 119.800 -0.062 0.000 2.079 11 Q HA -0.113 4.223 4.340 -0.005 0.000 0.200 11 Q C 2.035 177.981 176.000 -0.090 0.000 0.974 11 Q CA 1.213 56.979 55.803 -0.061 0.000 0.840 11 Q CB -0.106 28.591 28.738 -0.069 0.000 0.898 11 Q HN 0.182 nan 8.270 nan 0.000 0.430 12 K N 0.924 121.201 120.400 -0.205 0.000 2.057 12 K HA -0.179 4.137 4.320 -0.005 0.000 0.207 12 K C 2.094 178.686 176.600 -0.013 0.000 1.049 12 K CA 1.144 57.212 56.287 -0.365 0.000 0.931 12 K CB -0.117 31.985 32.500 -0.663 0.000 0.714 12 K HN 0.051 nan 8.250 nan 0.000 0.440 13 K N 1.630 122.024 120.400 -0.009 0.000 2.032 13 K HA -0.260 4.057 4.320 -0.005 0.000 0.209 13 K C 2.173 178.811 176.600 0.063 0.000 1.048 13 K CA 1.929 58.241 56.287 0.041 0.000 0.927 13 K CB -0.031 32.474 32.500 0.008 0.000 0.712 13 K HN 0.168 nan 8.250 nan 0.000 0.441 14 E N 0.540 120.767 120.200 0.045 0.000 2.085 14 E HA -0.216 4.131 4.350 -0.005 0.000 0.194 14 E C 2.073 178.727 176.600 0.090 0.000 0.994 14 E CA 1.285 57.718 56.400 0.055 0.000 0.801 14 E CB -0.082 29.641 29.700 0.038 0.000 0.743 14 E HN 0.362 nan 8.360 nan 0.000 0.453 15 L N 0.233 121.531 121.223 0.124 0.000 2.044 15 L HA -0.124 4.213 4.340 -0.005 0.000 0.205 15 L C 2.840 179.829 176.870 0.198 0.000 1.075 15 L CA 1.175 56.117 54.840 0.170 0.000 0.747 15 L CB -0.515 41.688 42.059 0.241 0.000 0.903 15 L HN 0.182 nan 8.230 nan 0.000 0.435 16 S N -0.218 115.645 115.700 0.272 0.000 2.368 16 S HA -0.208 4.259 4.470 -0.005 0.000 0.225 16 S C 1.632 176.395 174.600 0.270 0.000 1.030 16 S CA 1.674 60.042 58.200 0.281 0.000 0.999 16 S CB -0.225 63.144 63.200 0.280 0.000 0.844 16 S HN 0.375 nan 8.310 nan 0.000 0.459 17 D N 1.241 121.725 120.400 0.140 0.000 2.104 17 D HA -0.057 4.580 4.640 -0.005 0.000 0.194 17 D C 1.871 178.234 176.300 0.105 0.000 0.994 17 D CA 1.213 55.264 54.000 0.086 0.000 0.830 17 D CB -0.437 40.389 40.800 0.043 0.000 0.959 17 D HN 0.465 nan 8.370 nan 0.000 0.452 18 I N 0.958 121.584 120.570 0.094 0.000 2.179 18 I HA -0.269 3.898 4.170 -0.005 0.000 0.242 18 I C 2.440 178.569 176.117 0.020 0.000 1.088 18 I CA 1.111 62.450 61.300 0.065 0.000 1.357 18 I CB -0.220 37.829 38.000 0.082 0.000 1.051 18 I HN -0.062 nan 8.210 nan 0.000 0.409 19 A N 0.141 122.977 122.820 0.027 0.000 1.902 19 A HA -0.263 4.053 4.320 -0.005 0.000 0.217 19 A C 2.055 179.561 177.584 -0.129 0.000 1.181 19 A CA 1.868 53.855 52.037 -0.084 0.000 0.623 19 A CB -1.011 17.930 19.000 -0.097 0.000 0.818 19 A HN 0.436 nan 8.150 nan 0.000 0.443 20 H N -0.591 118.443 119.070 -0.060 0.000 2.389 20 H HA 0.003 4.556 4.556 -0.005 0.000 0.299 20 H C 2.320 177.606 175.328 -0.069 0.000 1.081 20 H CA 1.618 57.632 56.048 -0.057 0.000 1.345 20 H CB -0.043 29.701 29.762 -0.031 0.000 1.393 20 H HN 0.403 nan 8.280 nan 0.000 0.520 21 R N 0.119 120.651 120.500 0.053 0.000 2.096 21 R HA -0.092 4.245 4.340 -0.005 0.000 0.235 21 R C 2.177 178.435 176.300 -0.070 0.000 1.127 21 R CA 1.453 57.553 56.100 -0.001 0.000 0.968 21 R CB -0.320 29.984 30.300 0.007 0.000 0.861 21 R HN 0.358 nan 8.270 nan 0.000 0.440 22 I N 0.824 121.311 120.570 -0.138 0.000 2.286 22 I HA -0.180 3.987 4.170 -0.005 0.000 0.248 22 I C 1.798 177.769 176.117 -0.244 0.000 1.115 22 I CA 1.128 62.282 61.300 -0.243 0.000 1.392 22 I CB -0.062 37.679 38.000 -0.431 0.000 1.065 22 I HN 0.030 nan 8.210 nan 0.000 0.418 23 V N -1.357 118.430 119.914 -0.212 0.000 3.099 23 V HA 0.533 4.650 4.120 -0.005 0.000 0.356 23 V C 0.872 176.891 176.094 -0.125 0.000 1.364 23 V CA -0.795 61.383 62.300 -0.203 0.000 1.229 23 V CB -1.083 30.611 31.823 -0.215 0.000 1.227 23 V HN 0.160 nan 8.190 nan 0.000 0.493 24 A N 2.572 125.340 122.820 -0.087 0.000 2.555 24 A HA 0.411 4.728 4.320 -0.005 0.000 0.233 24 A C -1.606 175.955 177.584 -0.038 0.000 1.060 24 A CA -0.592 51.423 52.037 -0.037 0.000 0.759 24 A CB -0.574 18.412 19.000 -0.023 0.000 0.995 24 A HN 0.555 nan 8.150 nan 0.000 0.506 25 P HA 0.049 nan 4.420 nan 0.000 0.260 25 P C 0.942 178.243 177.300 0.002 0.000 1.172 25 P CA 1.685 64.785 63.100 -0.001 0.000 0.760 25 P CB 0.341 32.048 31.700 0.010 0.000 0.773 26 G N 2.573 111.382 108.800 0.014 0.000 2.225 26 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.254 26 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.254 26 G C 0.072 174.993 174.900 0.036 0.000 0.988 26 G CA 0.044 45.165 45.100 0.035 0.000 0.625 26 G HN 0.587 nan 8.290 nan 0.000 0.527 27 K N 0.368 120.748 120.400 -0.033 0.000 2.118 27 K HA 0.652 4.968 4.320 -0.005 0.000 0.254 27 K C 0.561 176.952 176.600 -0.348 0.000 0.961 27 K CA -0.122 56.102 56.287 -0.104 0.000 0.876 27 K CB 1.938 34.375 32.500 -0.106 0.000 1.077 27 K HN 0.354 nan 8.250 nan 0.000 0.440 28 G N 1.125 109.542 108.800 -0.637 0.000 2.975 28 G HA2 0.657 4.614 3.960 -0.005 0.000 0.291 28 G HA3 0.657 4.614 3.960 -0.005 0.000 0.291 28 G C -1.224 173.148 174.900 -0.879 0.000 1.334 28 G CA -0.781 43.383 45.100 -1.560 0.000 0.843 28 G HN 0.451 nan 8.290 nan 0.000 0.548 29 I N 0.368 120.453 120.570 -0.809 0.000 2.465 29 I HA 0.344 4.510 4.170 -0.005 0.000 0.291 29 I C -1.079 175.098 176.117 0.100 0.000 1.014 29 I CA -0.767 60.413 61.300 -0.200 0.000 1.093 29 I CB 2.209 40.128 38.000 -0.135 0.000 1.267 29 I HN 0.295 nan 8.210 nan 0.000 0.431 30 L N 6.714 128.037 121.223 0.167 0.000 2.265 30 L HA 0.651 4.988 4.340 -0.005 0.000 0.288 30 L C 0.007 176.966 176.870 0.148 0.000 1.058 30 L CA -0.037 54.931 54.840 0.213 0.000 0.809 30 L CB 1.002 43.173 42.059 0.187 0.000 1.179 30 L HN 0.675 nan 8.230 nan 0.000 0.429 31 A N 4.962 127.876 122.820 0.156 0.000 2.444 31 A HA 0.725 5.042 4.320 -0.005 0.000 0.332 31 A C 0.448 178.070 177.584 0.063 0.000 1.430 31 A CA 0.071 52.184 52.037 0.127 0.000 0.975 31 A CB 0.186 19.281 19.000 0.158 0.000 1.147 31 A HN 1.075 nan 8.150 nan 0.000 0.524 32 A N 2.776 125.610 122.820 0.024 0.000 2.701 32 A HA 0.346 4.662 4.320 -0.005 0.000 0.297 32 A C 0.488 178.090 177.584 0.031 0.000 1.197 32 A CA 0.157 52.182 52.037 -0.020 0.000 0.963 32 A CB -0.112 18.804 19.000 -0.141 0.000 1.175 32 A HN 0.722 nan 8.150 nan 0.000 0.531 33 D N -0.117 120.345 120.400 0.103 0.000 2.538 33 D HA 0.063 4.700 4.640 -0.005 0.000 0.234 33 D C -0.462 175.977 176.300 0.231 0.000 1.191 33 D CA -0.088 54.031 54.000 0.198 0.000 0.828 33 D CB -0.048 40.880 40.800 0.215 0.000 0.981 33 D HN 0.381 nan 8.370 nan 0.000 0.490 34 E N 0.897 121.157 120.200 0.100 0.000 2.360 34 E HA 0.170 4.516 4.350 -0.005 0.000 0.269 34 E C 0.674 177.082 176.600 -0.321 0.000 1.022 34 E CA -0.297 56.111 56.400 0.013 0.000 0.887 34 E CB 0.912 30.609 29.700 -0.005 0.000 0.990 34 E HN 0.272 nan 8.360 nan 0.000 0.426 35 S N 1.631 117.004 115.700 -0.545 0.000 2.617 35 S HA 0.041 4.508 4.470 -0.005 0.000 0.255 35 S C 1.003 175.273 174.600 -0.549 0.000 1.318 35 S CA -0.254 57.271 58.200 -1.124 0.000 0.978 35 S CB 0.797 63.559 63.200 -0.729 0.000 0.961 35 S HN 0.522 nan 8.310 nan 0.000 0.582 36 T N 0.816 115.107 114.554 -0.438 0.000 2.777 36 T HA 0.042 4.389 4.350 -0.005 0.000 0.266 36 T C 1.996 176.624 174.700 -0.120 0.000 1.040 36 T CA 1.391 63.390 62.100 -0.169 0.000 1.141 36 T CB -1.119 67.713 68.868 -0.060 0.000 0.868 36 T HN 0.848 nan 8.240 nan 0.000 0.444 37 G N 1.174 109.896 108.800 -0.130 0.000 2.484 37 G HA2 -0.109 3.847 3.960 -0.005 0.000 0.218 37 G HA3 -0.109 3.847 3.960 -0.005 0.000 0.218 37 G C 1.699 176.541 174.900 -0.097 0.000 1.130 37 G CA 1.045 46.089 45.100 -0.092 0.000 0.784 37 G HN 0.631 nan 8.290 nan 0.000 0.543 38 S N -0.728 114.897 115.700 -0.126 0.000 2.524 38 S HA 0.199 4.666 4.470 -0.005 0.000 0.215 38 S C 1.836 176.397 174.600 -0.065 0.000 0.986 38 S CA 0.129 58.269 58.200 -0.101 0.000 0.911 38 S CB 0.251 63.390 63.200 -0.102 0.000 0.805 38 S HN 0.144 nan 8.310 nan 0.000 0.501 39 I N 1.795 122.322 120.570 -0.073 0.000 3.265 39 I HA 0.463 4.630 4.170 -0.005 0.000 0.282 39 I C 2.278 178.377 176.117 -0.029 0.000 1.207 39 I CA 0.508 61.787 61.300 -0.035 0.000 1.449 39 I CB -0.386 37.605 38.000 -0.015 0.000 1.121 39 I HN 0.245 nan 8.210 nan 0.000 0.442 40 A N 0.937 123.735 122.820 -0.036 0.000 1.948 40 A HA -0.262 4.055 4.320 -0.005 0.000 0.220 40 A C 2.266 179.830 177.584 -0.033 0.000 1.177 40 A CA 2.051 54.071 52.037 -0.028 0.000 0.636 40 A CB -0.644 18.337 19.000 -0.031 0.000 0.815 40 A HN 0.489 nan 8.150 nan 0.000 0.449 41 K N -1.120 119.259 120.400 -0.034 0.000 2.097 41 K HA -0.126 4.190 4.320 -0.005 0.000 0.206 41 K C 2.280 178.860 176.600 -0.034 0.000 1.049 41 K CA 1.458 57.727 56.287 -0.031 0.000 0.933 41 K CB -0.137 32.350 32.500 -0.023 0.000 0.717 41 K HN 0.227 nan 8.250 nan 0.000 0.442 42 R N 1.069 121.548 120.500 -0.035 0.000 2.062 42 R HA 0.045 4.381 4.340 -0.005 0.000 0.229 42 R C 2.119 178.375 176.300 -0.073 0.000 1.128 42 R CA 1.006 57.075 56.100 -0.051 0.000 0.960 42 R CB -0.469 29.795 30.300 -0.059 0.000 0.855 42 R HN 0.111 nan 8.270 nan 0.000 0.432 43 L N 0.351 121.533 121.223 -0.068 0.000 2.265 43 L HA -0.159 4.177 4.340 -0.005 0.000 0.215 43 L C 2.479 179.296 176.870 -0.088 0.000 1.117 43 L CA 1.225 56.021 54.840 -0.074 0.000 0.782 43 L CB -0.371 41.675 42.059 -0.022 0.000 0.914 43 L HN 0.354 nan 8.230 nan 0.000 0.441 44 Q N 0.107 119.868 119.800 -0.065 0.000 2.245 44 Q HA -0.146 4.191 4.340 -0.005 0.000 0.201 44 Q C 2.167 178.128 176.000 -0.066 0.000 0.955 44 Q CA 1.410 57.176 55.803 -0.062 0.000 0.870 44 Q CB 0.141 28.852 28.738 -0.045 0.000 0.945 44 Q HN 0.537 nan 8.270 nan 0.000 0.461 45 S N 0.131 115.793 115.700 -0.063 0.000 2.603 45 S HA -0.032 4.435 4.470 -0.005 0.000 0.229 45 S C 1.347 175.903 174.600 -0.073 0.000 0.972 45 S CA 0.474 58.640 58.200 -0.056 0.000 0.935 45 S CB -0.396 62.778 63.200 -0.044 0.000 0.769 45 S HN 0.556 nan 8.310 nan 0.000 0.536 46 I N -3.999 116.507 120.570 -0.107 0.000 3.813 46 I HA 0.600 4.767 4.170 -0.005 0.000 0.323 46 I C 0.963 176.974 176.117 -0.178 0.000 1.536 46 I CA -0.357 60.854 61.300 -0.147 0.000 1.083 46 I CB -0.088 37.792 38.000 -0.200 0.000 1.265 46 I HN 0.158 nan 8.210 nan 0.000 0.507 47 G N 1.854 110.574 108.800 -0.133 0.000 2.233 47 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.270 47 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.270 47 G C 0.145 174.951 174.900 -0.155 0.000 1.011 47 G CA 0.904 45.928 45.100 -0.125 0.000 0.762 47 G HN 0.518 nan 8.290 nan 0.000 0.511 48 T N 0.241 114.682 114.554 -0.188 0.000 2.767 48 T HA 0.454 4.801 4.350 -0.005 0.000 0.288 48 T C 0.257 174.896 174.700 -0.103 0.000 0.963 48 T CA -0.343 61.635 62.100 -0.203 0.000 1.019 48 T CB 1.992 70.659 68.868 -0.334 0.000 0.923 48 T HN 0.409 nan 8.240 nan 0.000 0.468 49 E N 2.668 122.826 120.200 -0.070 0.000 2.344 49 E HA -0.000 4.346 4.350 -0.005 0.000 0.270 49 E C 0.100 176.703 176.600 0.005 0.000 1.021 49 E CA -0.408 55.974 56.400 -0.030 0.000 0.887 49 E CB 0.362 30.049 29.700 -0.022 0.000 0.997 49 E HN 0.465 nan 8.360 nan 0.000 0.429 50 N N 3.619 122.325 118.700 0.009 0.000 2.605 50 N HA -0.007 4.730 4.740 -0.005 0.000 0.282 50 N C -1.155 174.383 175.510 0.047 0.000 1.206 50 N CA 0.037 53.106 53.050 0.032 0.000 1.074 50 N CB 0.178 38.673 38.487 0.014 0.000 1.434 50 N HN 0.419 nan 8.380 nan 0.000 0.506 51 T N -1.296 113.301 114.554 0.073 0.000 2.950 51 T HA 0.266 4.613 4.350 -0.005 0.000 0.288 51 T C 0.934 175.700 174.700 0.109 0.000 1.035 51 T CA -0.833 61.314 62.100 0.078 0.000 1.028 51 T CB 1.600 70.510 68.868 0.070 0.000 1.109 51 T HN 0.378 nan 8.240 nan 0.000 0.514 52 E N -0.083 120.180 120.200 0.105 0.000 2.110 52 E HA -0.203 4.144 4.350 -0.005 0.000 0.193 52 E C 1.758 178.451 176.600 0.156 0.000 0.988 52 E CA 1.255 57.732 56.400 0.128 0.000 0.804 52 E CB 0.018 29.786 29.700 0.114 0.000 0.745 52 E HN 0.763 nan 8.360 nan 0.000 0.458 53 E N 0.964 121.251 120.200 0.144 0.000 2.072 53 E HA -0.162 4.184 4.350 -0.005 0.000 0.191 53 E C 1.712 178.458 176.600 0.244 0.000 0.985 53 E CA 1.436 57.938 56.400 0.171 0.000 0.801 53 E CB -0.208 29.566 29.700 0.124 0.000 0.750 53 E HN 0.214 nan 8.360 nan 0.000 0.452 54 N N 0.337 119.179 118.700 0.237 0.000 2.188 54 N HA -0.090 4.647 4.740 -0.005 0.000 0.184 54 N C 1.796 177.549 175.510 0.406 0.000 1.018 54 N CA 0.964 54.229 53.050 0.360 0.000 0.858 54 N CB -0.181 38.483 38.487 0.296 0.000 0.989 54 N HN 0.205 nan 8.380 nan 0.000 0.426 55 R N 0.776 121.448 120.500 0.286 0.000 2.075 55 R HA 0.003 4.339 4.340 -0.005 0.000 0.232 55 R C 2.293 178.730 176.300 0.228 0.000 1.126 55 R CA 0.705 56.957 56.100 0.254 0.000 0.963 55 R CB -0.209 30.203 30.300 0.186 0.000 0.858 55 R HN 0.216 nan 8.270 nan 0.000 0.435 56 R N 0.274 120.924 120.500 0.250 0.000 2.083 56 R HA -0.182 4.154 4.340 -0.005 0.000 0.237 56 R C 2.132 178.578 176.300 0.243 0.000 1.137 56 R CA 1.670 57.943 56.100 0.288 0.000 0.951 56 R CB -0.378 30.092 30.300 0.283 0.000 0.851 56 R HN 0.136 nan 8.270 nan 0.000 0.434 57 F N 0.432 120.452 119.950 0.116 0.000 2.095 57 F HA -0.284 4.236 4.527 -0.012 0.000 0.298 57 F C 2.152 177.844 175.800 -0.181 0.000 1.104 57 F CA 1.843 59.861 58.000 0.031 0.000 1.232 57 F CB -0.659 38.407 39.000 0.110 0.000 0.987 57 F HN 0.114 nan 8.300 nan 0.000 0.475 58 Y N 1.048 121.185 120.300 -0.271 0.000 2.145 58 Y HA -0.212 4.338 4.550 0.001 0.000 0.286 58 Y C 2.464 178.058 175.900 -0.511 0.000 1.145 58 Y CA 1.828 59.539 58.100 -0.648 0.000 1.148 58 Y CB -0.669 37.516 38.460 -0.459 0.000 0.981 58 Y HN -0.102 nan 8.280 nan 0.000 0.507 59 R N 0.531 120.703 120.500 -0.547 0.000 2.081 59 R HA -0.179 4.158 4.340 -0.005 0.000 0.235 59 R C 2.453 178.277 176.300 -0.794 0.000 1.131 59 R CA 1.764 57.432 56.100 -0.721 0.000 0.960 59 R CB -0.978 28.969 30.300 -0.588 0.000 0.856 59 R HN 0.629 nan 8.270 nan 0.000 0.436 60 Q N 0.382 119.832 119.800 -0.582 0.000 2.096 60 Q HA -0.180 4.157 4.340 -0.005 0.000 0.204 60 Q C 1.997 177.710 176.000 -0.478 0.000 0.982 60 Q CA 1.728 57.309 55.803 -0.370 0.000 0.850 60 Q CB -0.266 28.418 28.738 -0.089 0.000 0.901 60 Q HN 0.448 nan 8.270 nan 0.000 0.422 61 L N 0.175 120.997 121.223 -0.667 0.000 2.079 61 L HA -0.210 4.127 4.340 -0.005 0.000 0.210 61 L C 2.091 178.643 176.870 -0.531 0.000 1.081 61 L CA 1.227 55.695 54.840 -0.621 0.000 0.752 61 L CB -0.096 41.510 42.059 -0.755 0.000 0.896 61 L HN 0.355 nan 8.230 nan 0.000 0.433 62 L N -0.881 119.918 121.223 -0.707 0.000 2.068 62 L HA -0.157 4.180 4.340 -0.005 0.000 0.204 62 L C 2.432 178.986 176.870 -0.527 0.000 1.076 62 L CA 0.774 55.138 54.840 -0.793 0.000 0.753 62 L CB -0.394 41.071 42.059 -0.991 0.000 0.910 62 L HN 0.267 nan 8.230 nan 0.000 0.439 63 L N -0.365 120.583 121.223 -0.459 0.000 2.201 63 L HA -0.100 4.237 4.340 -0.005 0.000 0.212 63 L C 1.873 178.661 176.870 -0.137 0.000 1.105 63 L CA 1.413 56.086 54.840 -0.279 0.000 0.775 63 L CB -0.819 41.030 42.059 -0.350 0.000 0.913 63 L HN 0.417 nan 8.230 nan 0.000 0.440 64 T N -2.703 111.761 114.554 -0.149 0.000 3.258 64 T HA 0.542 4.889 4.350 -0.005 0.000 0.263 64 T C 0.518 175.191 174.700 -0.045 0.000 0.983 64 T CA -0.242 61.815 62.100 -0.072 0.000 0.907 64 T CB 0.039 68.864 68.868 -0.071 0.000 1.096 64 T HN 0.153 nan 8.240 nan 0.000 0.556 65 A N 2.119 124.936 122.820 -0.005 0.000 2.346 65 A HA 0.492 4.809 4.320 -0.005 0.000 0.252 65 A C 0.497 178.106 177.584 0.040 0.000 1.089 65 A CA -0.536 51.534 52.037 0.056 0.000 0.797 65 A CB -0.163 18.966 19.000 0.216 0.000 1.047 65 A HN 0.773 nan 8.150 nan 0.000 0.494 66 D N -0.164 120.255 120.400 0.031 0.000 2.364 66 D HA 0.030 4.667 4.640 -0.005 0.000 0.236 66 D C -0.025 176.284 176.300 0.015 0.000 1.221 66 D CA 0.000 54.011 54.000 0.018 0.000 0.891 66 D CB 0.326 41.133 40.800 0.013 0.000 1.190 66 D HN 0.388 nan 8.370 nan 0.000 0.449 67 D N -0.135 120.271 120.400 0.011 0.000 2.389 67 D HA -0.127 4.510 4.640 -0.005 0.000 0.221 67 D C 1.629 177.930 176.300 0.003 0.000 0.974 67 D CA 0.593 54.598 54.000 0.009 0.000 0.923 67 D CB -0.081 40.724 40.800 0.008 0.000 0.892 67 D HN 0.432 nan 8.370 nan 0.000 0.518 68 R N -0.003 120.494 120.500 -0.005 0.000 2.189 68 R HA -0.064 4.272 4.340 -0.005 0.000 0.223 68 R C 2.166 178.449 176.300 -0.029 0.000 1.092 68 R CA 0.745 56.835 56.100 -0.016 0.000 0.989 68 R CB -0.012 30.274 30.300 -0.024 0.000 0.876 68 R HN 0.243 nan 8.270 nan 0.000 0.457 69 V N -1.807 118.088 119.914 -0.031 0.000 3.306 69 V HA -0.007 4.110 4.120 -0.005 0.000 0.264 69 V C 1.182 177.277 176.094 0.002 0.000 1.149 69 V CA 0.987 63.261 62.300 -0.043 0.000 1.143 69 V CB -0.313 31.478 31.823 -0.054 0.000 0.767 69 V HN 0.063 nan 8.190 nan 0.000 0.476 70 N N 2.179 120.885 118.700 0.010 0.000 2.060 70 N HA -0.101 4.636 4.740 -0.005 0.000 0.195 70 N C -0.590 174.928 175.510 0.013 0.000 1.028 70 N CA 2.570 55.629 53.050 0.016 0.000 0.861 70 N CB -1.792 36.703 38.487 0.013 0.000 1.029 70 N HN 0.470 nan 8.380 nan 0.000 0.428 71 P HA 0.114 nan 4.420 nan 0.000 0.229 71 P C 0.550 177.861 177.300 0.018 0.000 1.160 71 P CA 0.671 63.777 63.100 0.009 0.000 0.777 71 P CB 0.134 31.838 31.700 0.008 0.000 0.814 72 C N -1.473 117.843 119.300 0.027 0.000 2.512 72 C HA 0.184 4.641 4.460 -0.005 0.000 0.276 72 C C 1.014 176.068 174.990 0.105 0.000 1.368 72 C CA -0.026 59.035 59.018 0.072 0.000 1.755 72 C CB -0.544 27.220 27.740 0.040 0.000 2.008 72 C HN 0.094 nan 8.230 nan 0.000 0.511 73 I N 1.944 122.549 120.570 0.057 0.000 2.328 73 I HA 0.281 4.448 4.170 -0.005 0.000 0.287 73 I C 1.280 177.389 176.117 -0.015 0.000 1.012 73 I CA 0.208 61.533 61.300 0.042 0.000 1.195 73 I CB 0.452 38.507 38.000 0.092 0.000 1.350 73 I HN 0.243 nan 8.210 nan 0.000 0.464 74 G N 4.632 113.378 108.800 -0.089 0.000 2.595 74 G HA2 0.351 4.308 3.960 -0.005 0.000 0.213 74 G HA3 0.351 4.308 3.960 -0.005 0.000 0.213 74 G C 0.595 175.448 174.900 -0.078 0.000 1.141 74 G CA 0.341 45.380 45.100 -0.102 0.000 0.806 74 G HN 0.724 nan 8.290 nan 0.000 0.530 75 G N -1.460 107.305 108.800 -0.058 0.000 2.698 75 G HA2 0.490 4.446 3.960 -0.005 0.000 0.293 75 G HA3 0.490 4.446 3.960 -0.005 0.000 0.293 75 G C -2.132 172.868 174.900 0.167 0.000 1.437 75 G CA -0.390 44.757 45.100 0.078 0.000 0.852 75 G HN 0.369 nan 8.290 nan 0.000 0.499 76 V N 1.301 121.372 119.914 0.260 0.000 2.569 76 V HA 0.437 4.554 4.120 -0.005 0.000 0.301 76 V C -0.243 175.913 176.094 0.103 0.000 1.044 76 V CA -0.559 61.827 62.300 0.143 0.000 0.874 76 V CB 1.525 33.366 31.823 0.030 0.000 1.002 76 V HN 0.673 nan 8.190 nan 0.000 0.424 77 I N 5.823 126.451 120.570 0.097 0.000 2.365 77 I HA 0.508 4.675 4.170 -0.005 0.000 0.291 77 I C -0.452 175.638 176.117 -0.046 0.000 1.004 77 I CA -0.228 61.060 61.300 -0.019 0.000 1.311 77 I CB 1.121 39.181 38.000 0.100 0.000 1.401 77 I HN 0.360 nan 8.210 nan 0.000 0.491 78 L N 5.090 126.246 121.223 -0.112 0.000 2.309 78 L HA 0.538 4.875 4.340 -0.005 0.000 0.261 78 L C -0.638 176.234 176.870 0.003 0.000 1.021 78 L CA -0.777 54.028 54.840 -0.058 0.000 0.823 78 L CB 2.145 44.133 42.059 -0.119 0.000 1.366 78 L HN 0.367 nan 8.230 nan 0.000 0.423 79 F N -0.344 119.571 119.950 -0.058 0.000 2.378 79 F HA 0.247 4.782 4.527 0.015 0.000 0.325 79 F C 1.506 177.322 175.800 0.028 0.000 1.097 79 F CA 0.083 58.083 58.000 -0.001 0.000 1.079 79 F CB 0.919 39.947 39.000 0.048 0.000 1.240 79 F HN 0.552 nan 8.300 nan 0.000 0.519 80 H N 1.469 120.140 119.070 -0.664 0.000 2.292 80 H HA -0.249 4.302 4.556 -0.008 0.000 0.292 80 H C 2.154 177.543 175.328 0.101 0.000 1.100 80 H CA 2.675 58.576 56.048 -0.246 0.000 1.238 80 H CB -0.124 29.464 29.762 -0.291 0.000 1.355 80 H HN 0.807 nan 8.280 nan 0.000 0.484 81 E N -0.964 119.414 120.200 0.296 0.000 2.049 81 E HA -0.214 4.132 4.350 -0.005 0.000 0.198 81 E C 1.951 178.695 176.600 0.241 0.000 1.007 81 E CA 2.129 58.729 56.400 0.333 0.000 0.809 81 E CB -0.146 29.798 29.700 0.407 0.000 0.749 81 E HN 0.609 nan 8.360 nan 0.000 0.450 82 T N 1.415 116.102 114.554 0.221 0.000 2.867 82 T HA -0.146 4.201 4.350 -0.005 0.000 0.268 82 T C 1.776 176.560 174.700 0.141 0.000 1.057 82 T CA 0.987 63.211 62.100 0.207 0.000 1.136 82 T CB -0.254 68.669 68.868 0.093 0.000 0.874 82 T HN 0.136 nan 8.240 nan 0.000 0.466 83 L N 0.257 121.426 121.223 -0.089 0.000 2.187 83 L HA -0.047 4.290 4.340 -0.005 0.000 0.213 83 L C 1.119 177.682 176.870 -0.512 0.000 1.100 83 L CA 1.631 56.262 54.840 -0.349 0.000 0.765 83 L CB -0.472 41.221 42.059 -0.610 0.000 0.904 83 L HN 0.294 nan 8.230 nan 0.000 0.437 84 Y N -1.218 119.065 120.300 -0.028 0.000 2.555 84 Y HA 0.326 4.873 4.550 -0.006 0.000 0.259 84 Y C 0.898 176.779 175.900 -0.033 0.000 1.179 84 Y CA -0.588 57.488 58.100 -0.041 0.000 1.230 84 Y CB -0.160 38.255 38.460 -0.075 0.000 1.146 84 Y HN 0.237 nan 8.280 nan 0.000 0.526 85 Q N 0.576 120.417 119.800 0.067 0.000 2.199 85 Q HA 0.470 4.807 4.340 -0.005 0.000 0.232 85 Q C -0.539 175.119 176.000 -0.570 0.000 0.969 85 Q CA -0.740 55.008 55.803 -0.092 0.000 0.925 85 Q CB 1.572 30.392 28.738 0.136 0.000 1.198 85 Q HN 0.133 nan 8.270 nan 0.000 0.494 86 K N -0.029 119.962 120.400 -0.682 0.000 2.375 86 K HA 0.630 4.947 4.320 -0.005 0.000 0.249 86 K C -1.001 175.112 176.600 -0.811 0.000 0.942 86 K CA -0.675 55.156 56.287 -0.760 0.000 0.806 86 K CB 1.969 34.275 32.500 -0.323 0.000 1.227 86 K HN 0.643 nan 8.250 nan 0.000 0.430 87 A N 0.900 123.338 122.820 -0.637 0.000 2.292 87 A HA 0.067 4.384 4.320 -0.005 0.000 0.265 87 A C 0.448 177.967 177.584 -0.108 0.000 1.133 87 A CA -0.033 51.873 52.037 -0.219 0.000 0.807 87 A CB 0.034 19.020 19.000 -0.024 0.000 1.102 87 A HN 0.837 nan 8.150 nan 0.000 0.502 88 D N -0.046 120.344 120.400 -0.018 0.000 2.218 88 D HA -0.133 4.504 4.640 -0.005 0.000 0.204 88 D C 0.811 177.108 176.300 -0.006 0.000 0.976 88 D CA 1.745 55.751 54.000 0.010 0.000 0.853 88 D CB -0.218 40.612 40.800 0.049 0.000 0.939 88 D HN 0.708 nan 8.370 nan 0.000 0.481 89 D N -1.130 119.260 120.400 -0.017 0.000 2.328 89 D HA 0.127 4.764 4.640 -0.005 0.000 0.226 89 D C 1.543 177.824 176.300 -0.032 0.000 1.066 89 D CA 0.669 54.660 54.000 -0.015 0.000 0.861 89 D CB -0.086 40.709 40.800 -0.009 0.000 0.912 89 D HN 0.182 nan 8.370 nan 0.000 0.521 90 G N 0.273 109.039 108.800 -0.057 0.000 2.199 90 G HA2 -0.339 3.618 3.960 -0.005 0.000 0.254 90 G HA3 -0.339 3.618 3.960 -0.005 0.000 0.254 90 G C 0.317 175.163 174.900 -0.089 0.000 0.982 90 G CA -0.134 44.925 45.100 -0.069 0.000 0.632 90 G HN 0.442 nan 8.290 nan 0.000 0.529 91 R N 1.344 121.792 120.500 -0.087 0.000 2.401 91 R HA 0.347 4.684 4.340 -0.005 0.000 0.299 91 R C -2.390 173.823 176.300 -0.146 0.000 1.064 91 R CA -1.439 54.612 56.100 -0.081 0.000 1.000 91 R CB 0.430 30.707 30.300 -0.039 0.000 0.973 91 R HN 0.153 nan 8.270 nan 0.000 0.438 92 P HA -0.076 nan 4.420 nan 0.000 0.266 92 P C 0.210 177.460 177.300 -0.082 0.000 1.195 92 P CA 0.135 63.144 63.100 -0.153 0.000 0.768 92 P CB 0.347 32.002 31.700 -0.074 0.000 0.838 93 F N 3.769 123.677 119.950 -0.070 0.000 2.154 93 F HA -0.118 4.411 4.527 0.004 0.000 0.301 93 F C -0.526 175.220 175.800 -0.089 0.000 1.087 93 F CA 1.695 59.643 58.000 -0.086 0.000 1.274 93 F CB -2.599 36.340 39.000 -0.102 0.000 1.009 93 F HN 0.444 nan 8.300 nan 0.000 0.485 94 P HA -0.203 nan 4.420 nan 0.000 0.217 94 P C 1.691 179.002 177.300 0.018 0.000 1.150 94 P CA 1.601 64.705 63.100 0.007 0.000 0.832 94 P CB -0.154 31.515 31.700 -0.051 0.000 0.787 95 Q N -0.224 119.587 119.800 0.017 0.000 2.167 95 Q HA -0.111 4.225 4.340 -0.005 0.000 0.202 95 Q C 1.810 177.828 176.000 0.029 0.000 0.970 95 Q CA 1.303 57.115 55.803 0.015 0.000 0.855 95 Q CB -0.361 28.378 28.738 0.002 0.000 0.911 95 Q HN 0.027 nan 8.270 nan 0.000 0.438 96 V N 0.862 120.809 119.914 0.054 0.000 2.358 96 V HA -0.275 3.842 4.120 -0.005 0.000 0.246 96 V C 2.225 178.343 176.094 0.041 0.000 1.047 96 V CA 1.615 63.953 62.300 0.062 0.000 1.035 96 V CB -0.439 31.463 31.823 0.132 0.000 0.658 96 V HN 0.381 nan 8.190 nan 0.000 0.452 97 I N -0.423 120.170 120.570 0.038 0.000 2.179 97 I HA -0.243 3.924 4.170 -0.005 0.000 0.242 97 I C 2.574 178.708 176.117 0.027 0.000 1.088 97 I CA 1.649 62.962 61.300 0.022 0.000 1.357 97 I CB -0.445 37.562 38.000 0.012 0.000 1.051 97 I HN 0.234 nan 8.210 nan 0.000 0.409 98 K N 0.743 121.159 120.400 0.027 0.000 2.063 98 K HA -0.171 4.146 4.320 -0.005 0.000 0.208 98 K C 2.249 178.863 176.600 0.023 0.000 1.048 98 K CA 1.928 58.231 56.287 0.027 0.000 0.928 98 K CB -0.329 32.185 32.500 0.023 0.000 0.713 98 K HN 0.416 nan 8.250 nan 0.000 0.442 99 S N 1.249 116.961 115.700 0.021 0.000 2.442 99 S HA -0.123 4.344 4.470 -0.005 0.000 0.236 99 S C 1.448 176.059 174.600 0.018 0.000 1.007 99 S CA 1.082 59.293 58.200 0.018 0.000 0.965 99 S CB -0.122 63.088 63.200 0.017 0.000 0.773 99 S HN 0.232 nan 8.310 nan 0.000 0.504 100 K N 0.710 121.123 120.400 0.021 0.000 2.410 100 K HA 0.332 4.649 4.320 -0.005 0.000 0.200 100 K C 1.026 177.639 176.600 0.021 0.000 1.023 100 K CA 0.290 56.590 56.287 0.021 0.000 1.149 100 K CB 0.050 32.564 32.500 0.024 0.000 0.859 100 K HN 0.502 nan 8.250 nan 0.000 0.514 101 G N 1.020 109.832 108.800 0.020 0.000 2.143 101 G HA2 -0.240 3.717 3.960 -0.005 0.000 0.248 101 G HA3 -0.240 3.717 3.960 -0.005 0.000 0.248 101 G C 0.265 175.178 174.900 0.021 0.000 0.991 101 G CA -0.063 45.048 45.100 0.019 0.000 0.689 101 G HN 0.482 nan 8.290 nan 0.000 0.522 102 G N -1.243 107.575 108.800 0.030 0.000 2.410 102 G HA2 0.703 4.660 3.960 -0.005 0.000 0.330 102 G HA3 0.703 4.660 3.960 -0.005 0.000 0.330 102 G C -0.154 174.784 174.900 0.064 0.000 1.142 102 G CA -0.132 44.992 45.100 0.041 0.000 0.902 102 G HN 0.862 nan 8.290 nan 0.000 0.491 103 V N 0.783 120.756 119.914 0.099 0.000 2.567 103 V HA 0.308 4.425 4.120 -0.005 0.000 0.289 103 V C 0.266 176.532 176.094 0.286 0.000 1.049 103 V CA -0.630 61.775 62.300 0.175 0.000 0.969 103 V CB 1.561 33.491 31.823 0.178 0.000 0.995 103 V HN 0.476 nan 8.190 nan 0.000 0.471 104 V N 3.605 123.620 119.914 0.168 0.000 2.465 104 V HA 0.718 4.834 4.120 -0.005 0.000 0.279 104 V C 0.752 176.642 176.094 -0.340 0.000 1.045 104 V CA 0.046 62.340 62.300 -0.009 0.000 0.938 104 V CB 1.218 33.000 31.823 -0.067 0.000 0.986 104 V HN 1.025 nan 8.190 nan 0.000 0.467 105 G N 3.485 111.813 108.800 -0.787 0.000 2.498 105 G HA2 0.745 4.702 3.960 -0.005 0.000 0.312 105 G HA3 0.745 4.702 3.960 -0.005 0.000 0.312 105 G C -1.631 172.820 174.900 -0.748 0.000 1.230 105 G CA -0.576 43.565 45.100 -1.598 0.000 0.968 105 G HN 0.610 nan 8.290 nan 0.000 0.481 106 I N -0.260 119.936 120.570 -0.623 0.000 2.533 106 I HA 0.488 4.655 4.170 -0.005 0.000 0.290 106 I C -0.231 175.707 176.117 -0.299 0.000 1.056 106 I CA -1.178 59.834 61.300 -0.480 0.000 1.057 106 I CB 2.076 39.620 38.000 -0.761 0.000 1.240 106 I HN 0.421 nan 8.210 nan 0.000 0.423 107 K N 6.092 126.374 120.400 -0.197 0.000 2.297 107 K HA 0.393 4.710 4.320 -0.005 0.000 0.286 107 K C 0.333 176.862 176.600 -0.118 0.000 1.053 107 K CA -0.017 56.223 56.287 -0.078 0.000 0.940 107 K CB 0.896 33.419 32.500 0.039 0.000 1.019 107 K HN 0.624 nan 8.250 nan 0.000 0.475 108 V N 0.013 119.916 119.914 -0.019 0.000 3.556 108 V HA 0.100 4.216 4.120 -0.005 0.000 0.287 108 V C 0.088 176.169 176.094 -0.022 0.000 1.422 108 V CA 0.007 62.346 62.300 0.066 0.000 1.038 108 V CB -0.549 31.441 31.823 0.279 0.000 0.850 108 V HN 0.846 nan 8.190 nan 0.000 0.437 109 D N 0.854 121.079 120.400 -0.292 0.000 2.360 109 D HA 0.202 4.839 4.640 -0.005 0.000 0.242 109 D C 0.243 176.265 176.300 -0.462 0.000 1.184 109 D CA -0.266 53.251 54.000 -0.804 0.000 0.930 109 D CB 0.725 40.597 40.800 -1.545 0.000 1.161 109 D HN 0.248 nan 8.370 nan 0.000 0.447 110 K N 0.568 120.692 120.400 -0.460 0.000 2.699 110 K HA 0.431 4.747 4.320 -0.005 0.000 0.210 110 K C 0.199 176.656 176.600 -0.240 0.000 1.076 110 K CA -0.277 55.866 56.287 -0.239 0.000 1.109 110 K CB 0.503 32.918 32.500 -0.142 0.000 0.862 110 K HN 0.730 nan 8.250 nan 0.000 0.470 111 G N 0.692 109.292 108.800 -0.334 0.000 2.795 111 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.664 111 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.664 111 G C -0.275 174.471 174.900 -0.257 0.000 1.381 111 G CA -0.536 44.397 45.100 -0.278 0.000 0.853 111 G HN 0.240 nan 8.290 nan 0.000 0.545 112 V N -1.665 118.131 119.914 -0.197 0.000 2.785 112 V HA 0.884 5.001 4.120 -0.005 0.000 0.300 112 V C 0.979 177.020 176.094 -0.089 0.000 1.062 112 V CA 0.139 62.357 62.300 -0.137 0.000 1.029 112 V CB 1.197 32.953 31.823 -0.112 0.000 1.024 112 V HN 2.280 nan 8.190 nan 0.000 0.477 113 V N -0.204 119.677 119.914 -0.056 0.000 3.007 113 V HA 0.768 4.885 4.120 -0.005 0.000 0.311 113 V C -2.742 173.341 176.094 -0.018 0.000 1.120 113 V CA -2.258 60.022 62.300 -0.034 0.000 0.980 113 V CB 1.838 33.648 31.823 -0.022 0.000 1.033 113 V HN 0.897 nan 8.190 nan 0.000 0.429 114 P HA 0.332 nan 4.420 nan 0.000 0.275 114 P C -0.821 176.482 177.300 0.004 0.000 1.227 114 P CA -0.174 62.924 63.100 -0.003 0.000 0.781 114 P CB 1.214 32.913 31.700 -0.003 0.000 0.906 115 L N 2.418 123.646 121.223 0.009 0.000 2.255 115 L HA 0.383 4.719 4.340 -0.005 0.000 0.289 115 L C 1.014 177.891 176.870 0.012 0.000 1.046 115 L CA -0.831 54.017 54.840 0.013 0.000 0.816 115 L CB 0.897 42.967 42.059 0.017 0.000 1.197 115 L HN 0.437 nan 8.230 nan 0.000 0.427 116 A N 2.636 125.463 122.820 0.011 0.000 2.520 116 A HA 0.424 4.740 4.320 -0.005 0.000 0.235 116 A C 1.294 178.884 177.584 0.010 0.000 1.065 116 A CA 0.702 52.744 52.037 0.009 0.000 0.764 116 A CB 0.049 19.054 19.000 0.008 0.000 1.002 116 A HN 1.135 nan 8.150 nan 0.000 0.502 117 G N 0.755 109.561 108.800 0.009 0.000 2.159 117 G HA2 -0.126 3.831 3.960 -0.005 0.000 0.256 117 G HA3 -0.126 3.831 3.960 -0.005 0.000 0.256 117 G C 0.476 175.382 174.900 0.010 0.000 0.977 117 G CA 1.330 46.435 45.100 0.007 0.000 0.652 117 G HN 2.282 nan 8.290 nan 0.000 0.531 118 T N -2.656 111.907 114.554 0.016 0.000 2.940 118 T HA 0.614 4.961 4.350 -0.005 0.000 0.288 118 T C -0.098 174.621 174.700 0.033 0.000 1.045 118 T CA -0.208 61.907 62.100 0.024 0.000 1.018 118 T CB 1.959 70.843 68.868 0.027 0.000 1.151 118 T HN 0.282 nan 8.240 nan 0.000 0.529 119 N N 0.190 118.920 118.700 0.050 0.000 3.034 119 N HA 0.386 5.123 4.740 -0.005 0.000 0.265 119 N C 1.229 176.769 175.510 0.049 0.000 1.166 119 N CA 0.708 53.794 53.050 0.061 0.000 1.081 119 N CB -0.878 37.671 38.487 0.103 0.000 1.378 119 N HN 1.216 nan 8.380 nan 0.000 0.520 120 G N 1.190 110.011 108.800 0.035 0.000 2.179 120 G HA2 -0.277 3.680 3.960 -0.005 0.000 0.257 120 G HA3 -0.277 3.680 3.960 -0.005 0.000 0.257 120 G C -0.096 174.818 174.900 0.024 0.000 1.010 120 G CA 0.251 45.368 45.100 0.027 0.000 0.736 120 G HN 0.587 nan 8.290 nan 0.000 0.513 121 E N 0.052 120.268 120.200 0.026 0.000 2.314 121 E HA 0.632 4.979 4.350 -0.005 0.000 0.262 121 E C 0.727 177.336 176.600 0.015 0.000 1.093 121 E CA 0.185 56.599 56.400 0.023 0.000 0.908 121 E CB 1.081 30.798 29.700 0.029 0.000 1.091 121 E HN 0.462 nan 8.360 nan 0.000 0.425 122 T N -2.009 112.552 114.554 0.012 0.000 2.838 122 T HA 0.569 4.916 4.350 -0.005 0.000 0.292 122 T C -0.288 174.419 174.700 0.012 0.000 1.113 122 T CA -0.769 61.334 62.100 0.004 0.000 1.008 122 T CB 1.981 70.841 68.868 -0.012 0.000 1.259 122 T HN 0.397 nan 8.240 nan 0.000 0.520 123 T N -0.672 113.890 114.554 0.013 0.000 2.804 123 T HA 0.713 5.059 4.350 -0.005 0.000 0.290 123 T C -1.169 173.545 174.700 0.023 0.000 1.099 123 T CA -0.437 61.685 62.100 0.037 0.000 1.011 123 T CB 1.691 70.590 68.868 0.052 0.000 1.291 123 T HN 0.885 nan 8.240 nan 0.000 0.523 124 T N 2.062 116.663 114.554 0.078 0.000 2.863 124 T HA 0.594 4.941 4.350 -0.005 0.000 0.285 124 T C -0.738 174.011 174.700 0.082 0.000 1.009 124 T CA -0.739 61.352 62.100 -0.016 0.000 0.989 124 T CB 1.566 70.353 68.868 -0.135 0.000 1.004 124 T HN 0.732 nan 8.240 nan 0.000 0.455 125 Q N 0.513 120.257 119.800 -0.094 0.000 2.306 125 Q HA 0.781 5.118 4.340 -0.005 0.000 0.269 125 Q C 0.426 176.347 176.000 -0.132 0.000 1.053 125 Q CA -1.086 54.723 55.803 0.011 0.000 0.879 125 Q CB 1.603 30.335 28.738 -0.010 0.000 1.344 125 Q HN 0.865 nan 8.270 nan 0.000 0.464 126 G N -0.155 108.717 108.800 0.120 0.000 2.507 126 G HA2 -0.141 3.815 3.960 -0.005 0.000 0.205 126 G HA3 -0.141 3.815 3.960 -0.005 0.000 0.205 126 G C 0.356 175.489 174.900 0.387 0.000 0.996 126 G CA -0.035 45.141 45.100 0.128 0.000 0.776 126 G HN 0.492 nan 8.290 nan 0.000 0.532 127 L N 0.725 122.178 121.223 0.382 0.000 2.313 127 L HA 0.183 4.520 4.340 -0.005 0.000 0.214 127 L C 0.436 177.394 176.870 0.147 0.000 1.119 127 L CA 0.288 55.277 54.840 0.248 0.000 0.809 127 L CB -0.243 41.908 42.059 0.152 0.000 0.933 127 L HN 0.057 nan 8.230 nan 0.000 0.449 128 D N 1.273 121.743 120.400 0.116 0.000 2.434 128 D HA 0.202 4.839 4.640 -0.005 0.000 0.252 128 D C 1.245 177.581 176.300 0.060 0.000 1.185 128 D CA 1.095 55.137 54.000 0.070 0.000 0.886 128 D CB 0.875 41.705 40.800 0.049 0.000 1.148 128 D HN 0.276 nan 8.370 nan 0.000 0.483 129 G N 2.075 110.902 108.800 0.045 0.000 2.168 129 G HA2 -0.345 3.612 3.960 -0.005 0.000 0.257 129 G HA3 -0.345 3.612 3.960 -0.005 0.000 0.257 129 G C 1.008 175.935 174.900 0.046 0.000 0.997 129 G CA 0.525 45.643 45.100 0.030 0.000 0.708 129 G HN 0.509 nan 8.290 nan 0.000 0.520 130 L N 1.087 122.360 121.223 0.084 0.000 2.083 130 L HA 0.094 4.431 4.340 -0.005 0.000 0.209 130 L C 2.716 179.641 176.870 0.091 0.000 1.083 130 L CA 3.067 57.981 54.840 0.124 0.000 0.752 130 L CB -0.884 41.282 42.059 0.178 0.000 0.899 130 L HN 0.389 nan 8.230 nan 0.000 0.433 131 S N -0.721 115.014 115.700 0.058 0.000 2.353 131 S HA -0.227 4.240 4.470 -0.005 0.000 0.222 131 S C 1.858 176.472 174.600 0.024 0.000 1.035 131 S CA 1.639 59.863 58.200 0.039 0.000 1.025 131 S CB -0.228 62.987 63.200 0.025 0.000 0.902 131 S HN 0.603 nan 8.310 nan 0.000 0.440 132 E N 0.844 121.047 120.200 0.006 0.000 2.110 132 E HA -0.042 4.305 4.350 -0.005 0.000 0.193 132 E C 2.350 178.915 176.600 -0.058 0.000 0.988 132 E CA 0.999 57.386 56.400 -0.021 0.000 0.804 132 E CB -0.172 29.512 29.700 -0.028 0.000 0.745 132 E HN 0.467 nan 8.360 nan 0.000 0.458 133 R N -0.371 120.091 120.500 -0.063 0.000 2.081 133 R HA -0.070 4.267 4.340 -0.005 0.000 0.235 133 R C 2.354 178.560 176.300 -0.157 0.000 1.131 133 R CA 1.403 57.387 56.100 -0.193 0.000 0.960 133 R CB -0.614 29.639 30.300 -0.079 0.000 0.856 133 R HN 0.255 nan 8.270 nan 0.000 0.436 134 C N 0.115 119.459 119.300 0.074 0.000 2.425 134 C HA -0.044 4.412 4.460 -0.005 0.000 0.277 134 C C 2.922 177.972 174.990 0.099 0.000 1.280 134 C CA 0.708 59.830 59.018 0.173 0.000 1.744 134 C CB -0.917 26.909 27.740 0.143 0.000 1.989 134 C HN 0.595 nan 8.230 nan 0.000 0.491 135 A N -0.125 122.716 122.820 0.036 0.000 1.902 135 A HA -0.252 4.065 4.320 -0.005 0.000 0.217 135 A C 2.067 179.662 177.584 0.018 0.000 1.181 135 A CA 2.170 54.222 52.037 0.025 0.000 0.623 135 A CB -0.616 18.387 19.000 0.007 0.000 0.818 135 A HN 0.589 nan 8.150 nan 0.000 0.443 136 Q N -1.444 118.335 119.800 -0.037 0.000 2.083 136 Q HA -0.122 4.215 4.340 -0.005 0.000 0.198 136 Q C 1.735 177.759 176.000 0.040 0.000 0.969 136 Q CA 1.745 57.522 55.803 -0.043 0.000 0.838 136 Q CB -0.515 28.140 28.738 -0.138 0.000 0.900 136 Q HN 0.676 nan 8.270 nan 0.000 0.436 137 Y N 0.429 120.778 120.300 0.082 0.000 2.181 137 Y HA -0.169 4.380 4.550 -0.002 0.000 0.288 137 Y C 2.199 178.105 175.900 0.011 0.000 1.146 137 Y CA 1.557 59.684 58.100 0.046 0.000 1.164 137 Y CB -0.602 37.874 38.460 0.027 0.000 0.982 137 Y HN 0.119 nan 8.280 nan 0.000 0.515 138 K N 0.925 121.432 120.400 0.179 0.000 2.032 138 K HA -0.180 4.137 4.320 -0.005 0.000 0.209 138 K C 1.844 178.490 176.600 0.076 0.000 1.048 138 K CA 1.758 58.107 56.287 0.103 0.000 0.927 138 K CB -0.207 32.342 32.500 0.082 0.000 0.712 138 K HN 0.169 nan 8.250 nan 0.000 0.441 139 K N 0.089 120.533 120.400 0.073 0.000 2.147 139 K HA -0.101 4.216 4.320 -0.005 0.000 0.205 139 K C 0.792 177.430 176.600 0.063 0.000 1.049 139 K CA 1.400 57.721 56.287 0.057 0.000 0.936 139 K CB -0.030 32.499 32.500 0.049 0.000 0.722 139 K HN 0.233 nan 8.250 nan 0.000 0.446 140 D N -0.721 119.731 120.400 0.087 0.000 2.319 140 D HA 0.055 4.691 4.640 -0.005 0.000 0.230 140 D C 0.919 177.219 176.300 -0.000 0.000 1.094 140 D CA 0.591 54.631 54.000 0.068 0.000 0.856 140 D CB 0.833 41.713 40.800 0.133 0.000 0.915 140 D HN 0.440 nan 8.370 nan 0.000 0.517 141 G N 0.026 108.834 108.800 0.012 0.000 2.201 141 G HA2 -0.141 3.816 3.960 -0.005 0.000 0.212 141 G HA3 -0.141 3.816 3.960 -0.005 0.000 0.212 141 G C 0.476 175.363 174.900 -0.022 0.000 0.994 141 G CA -0.043 45.051 45.100 -0.010 0.000 0.644 141 G HN 0.553 nan 8.290 nan 0.000 0.508 142 A N 0.162 122.966 122.820 -0.026 0.000 2.310 142 A HA 0.677 4.993 4.320 -0.005 0.000 0.299 142 A C 0.626 178.212 177.584 0.003 0.000 1.147 142 A CA 0.389 52.383 52.037 -0.071 0.000 0.818 142 A CB 0.632 19.542 19.000 -0.150 0.000 1.096 142 A HN 0.093 nan 8.150 nan 0.000 0.495 143 D N 0.148 120.570 120.400 0.037 0.000 2.479 143 D HA 0.214 4.851 4.640 -0.005 0.000 0.216 143 D C -0.423 176.021 176.300 0.239 0.000 1.110 143 D CA 0.833 54.916 54.000 0.138 0.000 0.841 143 D CB 0.444 41.345 40.800 0.169 0.000 1.040 143 D HN 0.537 nan 8.370 nan 0.000 0.505 144 F N 0.032 119.991 119.950 0.016 0.000 2.643 144 F HA 0.800 5.322 4.527 -0.009 0.000 0.314 144 F C -1.372 174.453 175.800 0.041 0.000 1.096 144 F CA -1.589 56.426 58.000 0.026 0.000 0.953 144 F CB 1.152 40.162 39.000 0.017 0.000 1.345 144 F HN -0.191 nan 8.300 nan 0.000 0.468 145 A N 1.894 124.835 122.820 0.203 0.000 2.485 145 A HA 0.912 5.229 4.320 -0.005 0.000 0.292 145 A C -1.568 176.218 177.584 0.336 0.000 1.147 145 A CA -0.835 51.288 52.037 0.144 0.000 0.750 145 A CB 1.865 21.022 19.000 0.261 0.000 1.331 145 A HN 1.024 nan 8.150 nan 0.000 0.419 146 M N 1.113 120.864 119.600 0.253 0.000 2.393 146 M HA 0.674 5.151 4.480 -0.005 0.000 0.299 146 M C -2.110 174.248 176.300 0.095 0.000 1.103 146 M CA -0.587 54.850 55.300 0.229 0.000 0.910 146 M CB 1.896 34.592 32.600 0.160 0.000 1.659 146 M HN 0.795 nan 8.290 nan 0.000 0.445 147 W N 6.397 127.514 121.300 -0.304 0.000 3.132 147 W HA 0.530 5.190 4.660 0.000 0.000 0.337 147 W C -1.948 174.367 176.519 -0.341 0.000 1.082 147 W CA -0.498 56.501 57.345 -0.575 0.000 1.242 147 W CB 1.466 29.996 29.460 -1.550 0.000 1.354 147 W HN 0.851 nan 8.180 nan 0.000 0.461 148 R N 5.074 125.386 120.500 -0.312 0.000 2.338 148 R HA 0.644 4.980 4.340 -0.005 0.000 0.317 148 R C -1.203 175.003 176.300 -0.157 0.000 0.968 148 R CA -0.014 55.984 56.100 -0.170 0.000 0.849 148 R CB 1.013 31.149 30.300 -0.274 0.000 1.128 148 R HN 0.442 nan 8.270 nan 0.000 0.448 149 C N 3.963 123.278 119.300 0.025 0.000 2.411 149 C HA 0.613 5.069 4.460 -0.005 0.000 0.330 149 C C -0.575 174.425 174.990 0.016 0.000 1.224 149 C CA -0.583 58.462 59.018 0.046 0.000 1.770 149 C CB 1.573 29.384 27.740 0.119 0.000 2.297 149 C HN 0.556 nan 8.230 nan 0.000 0.507 150 V N 4.685 124.601 119.914 0.003 0.000 2.487 150 V HA 0.561 4.678 4.120 -0.005 0.000 0.298 150 V C -0.385 175.723 176.094 0.024 0.000 1.028 150 V CA -0.311 61.998 62.300 0.015 0.000 0.860 150 V CB 1.378 33.200 31.823 -0.002 0.000 0.991 150 V HN 0.689 nan 8.190 nan 0.000 0.427 151 L N 3.967 125.210 121.223 0.035 0.000 2.341 151 L HA 0.716 5.053 4.340 -0.005 0.000 0.267 151 L C -0.398 176.494 176.870 0.037 0.000 1.009 151 L CA -0.717 54.142 54.840 0.031 0.000 0.819 151 L CB 2.359 44.434 42.059 0.026 0.000 1.323 151 L HN 0.558 nan 8.230 nan 0.000 0.425 152 K N 2.159 122.577 120.400 0.031 0.000 2.427 152 K HA 0.578 4.894 4.320 -0.005 0.000 0.252 152 K C -1.275 175.329 176.600 0.006 0.000 0.931 152 K CA -0.603 55.705 56.287 0.035 0.000 0.793 152 K CB 1.955 34.484 32.500 0.049 0.000 1.211 152 K HN 0.503 nan 8.250 nan 0.000 0.426 153 I N 3.310 123.860 120.570 -0.034 0.000 2.371 153 I HA 0.371 4.538 4.170 -0.005 0.000 0.290 153 I C 0.621 176.714 176.117 -0.040 0.000 1.028 153 I CA -0.016 61.217 61.300 -0.113 0.000 1.345 153 I CB 1.342 39.087 38.000 -0.424 0.000 1.407 153 I HN 0.832 nan 8.210 nan 0.000 0.501 154 G N 4.214 112.997 108.800 -0.029 0.000 2.706 154 G HA2 0.197 4.154 3.960 -0.005 0.000 0.307 154 G HA3 0.197 4.154 3.960 -0.005 0.000 0.307 154 G C 0.110 174.969 174.900 -0.068 0.000 1.307 154 G CA -0.252 44.835 45.100 -0.023 0.000 0.790 154 G HN 0.406 nan 8.290 nan 0.000 0.503 155 E N -0.291 119.811 120.200 -0.163 0.000 2.153 155 E HA -0.079 4.268 4.350 -0.005 0.000 0.194 155 E C 0.946 177.344 176.600 -0.338 0.000 0.988 155 E CA 1.144 57.355 56.400 -0.315 0.000 0.811 155 E CB 0.038 29.416 29.700 -0.538 0.000 0.746 155 E HN 0.490 nan 8.360 nan 0.000 0.466 156 H N -1.162 117.922 119.070 0.024 0.000 2.916 156 H HA 0.202 4.755 4.556 -0.005 0.000 0.262 156 H C 0.141 175.484 175.328 0.024 0.000 1.178 156 H CA 0.234 56.296 56.048 0.024 0.000 1.090 156 H CB 0.536 30.311 29.762 0.021 0.000 1.657 156 H HN 0.022 nan 8.280 nan 0.000 0.601 157 T N -0.891 113.716 114.554 0.088 0.000 2.906 157 T HA 0.438 4.785 4.350 -0.005 0.000 0.295 157 T C -3.178 171.542 174.700 0.034 0.000 1.061 157 T CA -2.251 59.886 62.100 0.063 0.000 1.000 157 T CB 3.372 72.270 68.868 0.051 0.000 1.103 157 T HN -0.183 nan 8.240 nan 0.000 0.486 158 P HA 0.236 nan 4.420 nan 0.000 0.276 158 P C 0.170 177.500 177.300 0.050 0.000 1.230 158 P CA -0.224 62.899 63.100 0.037 0.000 0.776 158 P CB 0.853 32.567 31.700 0.024 0.000 0.888 159 S N 1.998 117.728 115.700 0.051 0.000 2.614 159 S HA 0.355 4.821 4.470 -0.005 0.000 0.265 159 S C 1.637 176.258 174.600 0.036 0.000 1.303 159 S CA -0.036 58.194 58.200 0.050 0.000 1.000 159 S CB 0.543 63.770 63.200 0.045 0.000 0.935 159 S HN 0.510 nan 8.310 nan 0.000 0.551 160 A N 0.935 123.775 122.820 0.033 0.000 1.908 160 A HA -0.082 4.235 4.320 -0.005 0.000 0.218 160 A C 2.064 179.660 177.584 0.020 0.000 1.181 160 A CA 1.797 53.849 52.037 0.025 0.000 0.627 160 A CB -1.142 17.873 19.000 0.024 0.000 0.818 160 A HN 0.994 nan 8.150 nan 0.000 0.445 161 L N -0.281 120.954 121.223 0.020 0.000 2.017 161 L HA -0.057 4.280 4.340 -0.005 0.000 0.208 161 L C 2.664 179.545 176.870 0.019 0.000 1.073 161 L CA 2.363 57.214 54.840 0.019 0.000 0.745 161 L CB -0.869 41.201 42.059 0.018 0.000 0.894 161 L HN 0.338 nan 8.230 nan 0.000 0.432 162 A N -0.176 122.657 122.820 0.022 0.000 1.908 162 A HA -0.204 4.113 4.320 -0.005 0.000 0.218 162 A C 2.285 179.880 177.584 0.018 0.000 1.181 162 A CA 2.266 54.317 52.037 0.022 0.000 0.627 162 A CB -0.942 18.073 19.000 0.026 0.000 0.818 162 A HN 0.553 nan 8.150 nan 0.000 0.445 163 I N -1.064 119.515 120.570 0.014 0.000 2.202 163 I HA -0.249 3.917 4.170 -0.005 0.000 0.242 163 I C 2.775 178.891 176.117 -0.000 0.000 1.091 163 I CA 1.565 62.868 61.300 0.005 0.000 1.368 163 I CB -0.331 37.671 38.000 0.003 0.000 1.058 163 I HN 0.404 nan 8.210 nan 0.000 0.410 164 M N 0.962 120.565 119.600 0.005 0.000 2.067 164 M HA -0.234 4.242 4.480 -0.005 0.000 0.260 164 M C 2.242 178.544 176.300 0.004 0.000 1.069 164 M CA 2.120 57.422 55.300 0.004 0.000 1.117 164 M CB -0.709 31.898 32.600 0.011 0.000 1.334 164 M HN 0.145 nan 8.290 nan 0.000 0.407 165 E N 0.912 121.119 120.200 0.011 0.000 2.051 165 E HA -0.178 4.169 4.350 -0.005 0.000 0.192 165 E C 1.651 178.258 176.600 0.011 0.000 0.991 165 E CA 1.971 58.380 56.400 0.015 0.000 0.799 165 E CB -0.596 29.118 29.700 0.024 0.000 0.748 165 E HN 0.569 nan 8.360 nan 0.000 0.449 166 N N -0.010 118.699 118.700 0.015 0.000 2.188 166 N HA -0.123 4.614 4.740 -0.005 0.000 0.184 166 N C 1.652 177.149 175.510 -0.022 0.000 1.018 166 N CA 1.379 54.443 53.050 0.022 0.000 0.858 166 N CB -0.238 38.267 38.487 0.029 0.000 0.989 166 N HN 0.321 nan 8.380 nan 0.000 0.426 167 A N 1.221 124.016 122.820 -0.042 0.000 1.930 167 A HA -0.154 4.163 4.320 -0.005 0.000 0.217 167 A C 2.116 179.623 177.584 -0.129 0.000 1.175 167 A CA 1.511 53.496 52.037 -0.086 0.000 0.627 167 A CB -0.682 18.276 19.000 -0.069 0.000 0.815 167 A HN 0.304 nan 8.150 nan 0.000 0.443 168 N N -0.358 118.287 118.700 -0.092 0.000 2.106 168 N HA -0.128 4.609 4.740 -0.005 0.000 0.188 168 N C 1.555 176.921 175.510 -0.239 0.000 1.029 168 N CA 1.587 54.559 53.050 -0.130 0.000 0.848 168 N CB -0.320 38.161 38.487 -0.010 0.000 1.007 168 N HN 0.130 nan 8.380 nan 0.000 0.423 169 V N 0.399 120.224 119.914 -0.148 0.000 2.490 169 V HA -0.107 4.010 4.120 -0.005 0.000 0.250 169 V C 2.018 177.866 176.094 -0.410 0.000 1.061 169 V CA 1.273 63.458 62.300 -0.190 0.000 1.064 169 V CB -0.359 31.467 31.823 0.005 0.000 0.670 169 V HN 0.359 nan 8.190 nan 0.000 0.461 170 L N -0.215 120.805 121.223 -0.339 0.000 2.093 170 L HA -0.086 4.251 4.340 -0.005 0.000 0.208 170 L C 2.711 179.396 176.870 -0.309 0.000 1.085 170 L CA 1.519 56.141 54.840 -0.363 0.000 0.755 170 L CB -0.713 41.231 42.059 -0.192 0.000 0.904 170 L HN 0.415 nan 8.230 nan 0.000 0.435 171 A N -0.353 122.229 122.820 -0.396 0.000 1.902 171 A HA -0.171 4.146 4.320 -0.005 0.000 0.217 171 A C 2.364 179.638 177.584 -0.516 0.000 1.181 171 A CA 1.153 52.889 52.037 -0.501 0.000 0.623 171 A CB -0.353 18.166 19.000 -0.802 0.000 0.818 171 A HN 0.220 nan 8.150 nan 0.000 0.443 172 R N -1.293 118.886 120.500 -0.534 0.000 2.073 172 R HA -0.170 4.167 4.340 -0.005 0.000 0.234 172 R C 2.112 178.260 176.300 -0.254 0.000 1.134 172 R CA 1.854 57.775 56.100 -0.298 0.000 0.952 172 R CB -1.260 28.913 30.300 -0.210 0.000 0.850 172 R HN 0.786 nan 8.270 nan 0.000 0.433 173 Y N 1.116 121.093 120.300 -0.538 0.000 2.128 173 Y HA -0.207 4.341 4.550 -0.003 0.000 0.284 173 Y C 2.171 177.900 175.900 -0.286 0.000 1.154 173 Y CA 1.559 59.326 58.100 -0.554 0.000 1.149 173 Y CB -0.576 37.195 38.460 -1.148 0.000 0.976 173 Y HN 0.052 nan 8.280 nan 0.000 0.505 174 A N -0.485 121.939 122.820 -0.660 0.000 1.933 174 A HA -0.172 4.145 4.320 -0.005 0.000 0.218 174 A C 2.527 179.922 177.584 -0.316 0.000 1.175 174 A CA 1.849 53.523 52.037 -0.606 0.000 0.628 174 A CB -1.423 17.373 19.000 -0.340 0.000 0.814 174 A HN 0.569 nan 8.150 nan 0.000 0.444 175 S N -0.341 115.237 115.700 -0.202 0.000 2.356 175 S HA -0.125 4.341 4.470 -0.005 0.000 0.223 175 S C 1.910 176.467 174.600 -0.072 0.000 1.032 175 S CA 1.482 59.637 58.200 -0.075 0.000 1.005 175 S CB -0.494 62.706 63.200 0.002 0.000 0.867 175 S HN 0.487 nan 8.310 nan 0.000 0.449 176 I N 0.911 121.424 120.570 -0.096 0.000 2.226 176 I HA -0.211 3.955 4.170 -0.005 0.000 0.245 176 I C 2.583 178.666 176.117 -0.056 0.000 1.100 176 I CA 0.890 62.160 61.300 -0.050 0.000 1.374 176 I CB -0.499 37.489 38.000 -0.020 0.000 1.057 176 I HN 0.423 nan 8.210 nan 0.000 0.413 177 C N 0.355 119.573 119.300 -0.138 0.000 2.413 177 C HA -0.193 4.263 4.460 -0.005 0.000 0.277 177 C C 2.802 177.763 174.990 -0.049 0.000 1.228 177 C CA 0.914 59.867 59.018 -0.107 0.000 1.731 177 C CB -1.128 26.457 27.740 -0.257 0.000 2.042 177 C HN 0.516 nan 8.230 nan 0.000 0.468 178 Q N -0.145 119.620 119.800 -0.059 0.000 2.291 178 Q HA -0.179 4.158 4.340 -0.005 0.000 0.206 178 Q C 2.103 178.107 176.000 0.006 0.000 0.976 178 Q CA 0.920 56.722 55.803 -0.001 0.000 0.875 178 Q CB -0.234 28.519 28.738 0.025 0.000 0.927 178 Q HN 0.685 nan 8.270 nan 0.000 0.450 179 Q N 0.135 119.935 119.800 -0.001 0.000 2.435 179 Q HA -0.021 4.316 4.340 -0.005 0.000 0.207 179 Q C 0.270 176.276 176.000 0.010 0.000 0.956 179 Q CA 0.804 56.610 55.803 0.004 0.000 0.917 179 Q CB 0.210 28.951 28.738 0.005 0.000 0.997 179 Q HN 0.390 nan 8.270 nan 0.000 0.497 180 N N -1.065 117.645 118.700 0.017 0.000 2.282 180 N HA 0.215 4.952 4.740 -0.005 0.000 0.240 180 N C 0.274 175.807 175.510 0.039 0.000 1.182 180 N CA 0.486 53.553 53.050 0.029 0.000 0.874 180 N CB 1.388 39.900 38.487 0.040 0.000 1.126 180 N HN 0.194 nan 8.380 nan 0.000 0.516 181 G N 0.732 109.553 108.800 0.035 0.000 2.160 181 G HA2 -0.273 3.684 3.960 -0.005 0.000 0.251 181 G HA3 -0.273 3.684 3.960 -0.005 0.000 0.251 181 G C -0.143 174.795 174.900 0.064 0.000 1.008 181 G CA -0.026 45.102 45.100 0.046 0.000 0.724 181 G HN 0.325 nan 8.290 nan 0.000 0.514 182 I N 0.510 121.117 120.570 0.062 0.000 2.378 182 I HA 0.359 4.526 4.170 -0.005 0.000 0.291 182 I C 0.548 176.710 176.117 0.075 0.000 0.992 182 I CA -1.181 60.168 61.300 0.081 0.000 1.154 182 I CB 2.051 40.099 38.000 0.080 0.000 1.315 182 I HN -0.143 nan 8.210 nan 0.000 0.448 183 V N 8.918 128.907 119.914 0.126 0.000 2.439 183 V HA 0.174 4.291 4.120 -0.005 0.000 0.271 183 V C -1.930 174.234 176.094 0.117 0.000 1.040 183 V CA -1.175 61.190 62.300 0.108 0.000 1.002 183 V CB 0.699 32.588 31.823 0.111 0.000 1.000 183 V HN 0.553 nan 8.190 nan 0.000 0.477 184 P HA 0.396 nan 4.420 nan 0.000 0.292 184 P C -0.703 176.667 177.300 0.116 0.000 1.287 184 P CA -0.347 62.737 63.100 -0.027 0.000 0.800 184 P CB 1.354 32.781 31.700 -0.456 0.000 0.945 185 I N 3.703 124.448 120.570 0.293 0.000 2.304 185 I HA 0.177 4.344 4.170 -0.005 0.000 0.291 185 I C 0.317 176.604 176.117 0.283 0.000 1.018 185 I CA -1.014 60.415 61.300 0.214 0.000 1.260 185 I CB 1.630 39.759 38.000 0.215 0.000 1.390 185 I HN 0.017 nan 8.210 nan 0.000 0.475 186 V N 6.744 126.757 119.914 0.165 0.000 2.408 186 V HA 0.129 4.246 4.120 -0.005 0.000 0.267 186 V C 0.391 176.531 176.094 0.076 0.000 1.047 186 V CA -0.261 62.121 62.300 0.136 0.000 0.937 186 V CB 0.935 32.755 31.823 -0.005 0.000 0.999 186 V HN 0.706 nan 8.190 nan 0.000 0.472 187 E N 8.067 128.328 120.200 0.101 0.000 2.183 187 E HA 0.349 4.696 4.350 -0.005 0.000 0.250 187 E C -2.587 174.056 176.600 0.073 0.000 0.901 187 E CA -1.882 54.569 56.400 0.085 0.000 0.741 187 E CB 1.771 31.537 29.700 0.109 0.000 1.182 187 E HN 0.462 nan 8.360 nan 0.000 0.425 188 P HA 0.195 nan 4.420 nan 0.000 0.220 188 P C -0.879 176.452 177.300 0.051 0.000 1.828 188 P CA -0.362 62.758 63.100 0.034 0.000 1.159 188 P CB 0.305 32.000 31.700 -0.008 0.000 1.758 189 E N 3.735 123.977 120.200 0.069 0.000 2.259 189 E HA 0.241 4.588 4.350 -0.005 0.000 0.281 189 E C -0.691 175.956 176.600 0.077 0.000 1.037 189 E CA -0.562 55.892 56.400 0.089 0.000 0.854 189 E CB 0.482 30.253 29.700 0.118 0.000 1.051 189 E HN 0.358 nan 8.360 nan 0.000 0.409 190 I N 6.347 126.966 120.570 0.082 0.000 2.307 190 I HA 0.160 4.327 4.170 -0.005 0.000 0.289 190 I C 0.111 176.289 176.117 0.101 0.000 1.021 190 I CA -0.652 60.691 61.300 0.070 0.000 1.224 190 I CB 0.804 38.835 38.000 0.052 0.000 1.376 190 I HN 0.492 nan 8.210 nan 0.000 0.470 191 L N 8.460 129.747 121.223 0.107 0.000 2.499 191 L HA 0.090 4.427 4.340 -0.005 0.000 0.281 191 L C -0.979 176.015 176.870 0.207 0.000 1.234 191 L CA -0.903 54.028 54.840 0.151 0.000 0.839 191 L CB 0.222 42.365 42.059 0.140 0.000 1.104 191 L HN 0.465 nan 8.230 nan 0.000 0.500 192 P HA -0.000 nan 4.420 nan 0.000 0.240 192 P C -0.266 177.226 177.300 0.319 0.000 1.190 192 P CA 0.026 63.300 63.100 0.289 0.000 0.781 192 P CB 0.080 31.934 31.700 0.256 0.000 0.931 193 D N 0.997 121.617 120.400 0.367 0.000 2.571 193 D HA 0.332 4.968 4.640 -0.005 0.000 0.231 193 D C 1.323 177.798 176.300 0.292 0.000 1.133 193 D CA 1.974 56.175 54.000 0.334 0.000 0.862 193 D CB -0.143 40.834 40.800 0.296 0.000 1.179 193 D HN 0.285 nan 8.370 nan 0.000 0.474 194 G N 1.872 110.781 108.800 0.181 0.000 2.408 194 G HA2 0.036 3.993 3.960 -0.005 0.000 0.682 194 G HA3 0.036 3.993 3.960 -0.005 0.000 0.682 194 G C -0.580 174.307 174.900 -0.021 0.000 1.303 194 G CA -0.195 45.000 45.100 0.159 0.000 0.966 194 G HN 0.553 nan 8.290 nan 0.000 0.560 195 D N -0.800 119.597 120.400 -0.006 0.000 2.462 195 D HA 0.085 4.722 4.640 -0.005 0.000 0.221 195 D C 0.885 177.125 176.300 -0.100 0.000 1.173 195 D CA 0.141 54.086 54.000 -0.091 0.000 0.831 195 D CB -0.648 40.133 40.800 -0.031 0.000 1.001 195 D HN 0.852 nan 8.370 nan 0.000 0.499 196 H N 0.302 119.385 119.070 0.020 0.000 2.745 196 H HA 0.285 4.837 4.556 -0.007 0.000 0.373 196 H C -0.108 175.239 175.328 0.032 0.000 1.226 196 H CA -0.097 55.964 56.048 0.023 0.000 1.435 196 H CB 0.554 30.330 29.762 0.023 0.000 1.461 196 H HN 0.047 nan 8.280 nan 0.000 0.616 197 D N 0.731 121.201 120.400 0.115 0.000 2.506 197 D HA 0.023 4.659 4.640 -0.005 0.000 0.272 197 D C 1.397 177.713 176.300 0.028 0.000 1.214 197 D CA -0.874 53.182 54.000 0.093 0.000 1.067 197 D CB 0.780 41.685 40.800 0.175 0.000 1.117 197 D HN 0.417 nan 8.370 nan 0.000 0.578 198 L N -0.031 121.062 121.223 -0.217 0.000 2.012 198 L HA -0.151 4.186 4.340 -0.005 0.000 0.210 198 L C 2.226 179.026 176.870 -0.117 0.000 1.073 198 L CA 2.264 56.872 54.840 -0.386 0.000 0.748 198 L CB -0.969 40.473 42.059 -1.029 0.000 0.891 198 L HN 0.674 nan 8.230 nan 0.000 0.431 199 K N -1.201 119.176 120.400 -0.038 0.000 2.147 199 K HA -0.234 4.083 4.320 -0.005 0.000 0.205 199 K C 2.230 178.876 176.600 0.077 0.000 1.049 199 K CA 1.414 57.720 56.287 0.031 0.000 0.936 199 K CB -0.431 32.097 32.500 0.047 0.000 0.722 199 K HN 0.144 nan 8.250 nan 0.000 0.446 200 R N 1.454 122.005 120.500 0.084 0.000 2.066 200 R HA -0.082 4.255 4.340 -0.005 0.000 0.232 200 R C 2.283 178.650 176.300 0.111 0.000 1.131 200 R CA 1.735 57.895 56.100 0.099 0.000 0.955 200 R CB -1.156 29.215 30.300 0.119 0.000 0.851 200 R HN 0.453 nan 8.270 nan 0.000 0.432 201 C N 0.429 119.802 119.300 0.122 0.000 2.425 201 C HA -0.041 4.416 4.460 -0.005 0.000 0.277 201 C C 2.649 177.682 174.990 0.073 0.000 1.280 201 C CA 1.258 60.326 59.018 0.083 0.000 1.744 201 C CB -0.911 26.911 27.740 0.137 0.000 1.989 201 C HN 0.676 nan 8.230 nan 0.000 0.491 202 Q N -1.406 118.440 119.800 0.076 0.000 2.084 202 Q HA -0.233 4.104 4.340 -0.005 0.000 0.202 202 Q C 2.076 178.135 176.000 0.099 0.000 0.978 202 Q CA 2.074 57.922 55.803 0.074 0.000 0.844 202 Q CB -0.478 28.299 28.738 0.065 0.000 0.898 202 Q HN 0.856 nan 8.270 nan 0.000 0.426 203 Y N 0.249 120.556 120.300 0.012 0.000 2.114 203 Y HA -0.252 4.295 4.550 -0.006 0.000 0.284 203 Y C 2.007 177.913 175.900 0.010 0.000 1.143 203 Y CA 1.764 59.872 58.100 0.014 0.000 1.135 203 Y CB -0.299 38.168 38.460 0.012 0.000 0.980 203 Y HN -0.051 nan 8.280 nan 0.000 0.499 204 V N -0.645 119.331 119.914 0.103 0.000 2.343 204 V HA -0.315 3.801 4.120 -0.005 0.000 0.247 204 V C 2.244 178.313 176.094 -0.041 0.000 1.051 204 V CA 2.381 64.686 62.300 0.008 0.000 1.036 204 V CB -1.170 30.670 31.823 0.029 0.000 0.654 204 V HN 0.470 nan 8.190 nan 0.000 0.451 205 T N -0.373 114.176 114.554 -0.007 0.000 2.788 205 T HA -0.209 4.138 4.350 -0.005 0.000 0.268 205 T C 1.814 176.503 174.700 -0.020 0.000 1.044 205 T CA 1.700 63.802 62.100 0.004 0.000 1.139 205 T CB -0.226 68.664 68.868 0.037 0.000 0.867 205 T HN 0.595 nan 8.240 nan 0.000 0.454 206 E N 0.488 120.656 120.200 -0.053 0.000 2.072 206 E HA -0.102 4.245 4.350 -0.005 0.000 0.191 206 E C 2.386 178.924 176.600 -0.103 0.000 0.985 206 E CA 0.710 57.069 56.400 -0.067 0.000 0.801 206 E CB 0.064 29.712 29.700 -0.087 0.000 0.750 206 E HN 0.202 nan 8.360 nan 0.000 0.452 207 K N 0.454 120.740 120.400 -0.191 0.000 2.057 207 K HA -0.066 4.251 4.320 -0.005 0.000 0.206 207 K C 2.205 178.758 176.600 -0.078 0.000 1.050 207 K CA 0.628 56.811 56.287 -0.173 0.000 0.935 207 K CB -0.575 31.773 32.500 -0.254 0.000 0.715 207 K HN 0.055 nan 8.250 nan 0.000 0.439 208 V N 1.954 121.834 119.914 -0.058 0.000 2.307 208 V HA -0.192 3.925 4.120 -0.005 0.000 0.245 208 V C 2.436 178.518 176.094 -0.019 0.000 1.045 208 V CA 1.416 63.699 62.300 -0.030 0.000 1.024 208 V CB -0.439 31.375 31.823 -0.016 0.000 0.651 208 V HN 0.179 nan 8.190 nan 0.000 0.449 209 L N -0.005 121.222 121.223 0.006 0.000 2.131 209 L HA -0.135 4.201 4.340 -0.005 0.000 0.210 209 L C 2.678 179.618 176.870 0.117 0.000 1.092 209 L CA 1.365 56.242 54.840 0.062 0.000 0.759 209 L CB -0.779 41.343 42.059 0.105 0.000 0.903 209 L HN 0.375 nan 8.230 nan 0.000 0.435 210 A N 0.152 123.010 122.820 0.064 0.000 1.898 210 A HA -0.113 4.204 4.320 -0.005 0.000 0.216 210 A C 2.547 180.162 177.584 0.051 0.000 1.181 210 A CA 1.569 53.650 52.037 0.072 0.000 0.620 210 A CB -0.553 18.460 19.000 0.021 0.000 0.819 210 A HN 0.380 nan 8.150 nan 0.000 0.442 211 A N -0.595 122.229 122.820 0.006 0.000 1.930 211 A HA 0.043 4.360 4.320 -0.005 0.000 0.217 211 A C 2.217 179.774 177.584 -0.045 0.000 1.175 211 A CA 1.665 53.694 52.037 -0.013 0.000 0.627 211 A CB -0.822 18.165 19.000 -0.021 0.000 0.815 211 A HN 0.342 nan 8.150 nan 0.000 0.443 212 V N -1.508 118.349 119.914 -0.095 0.000 2.295 212 V HA -0.266 3.851 4.120 -0.005 0.000 0.246 212 V C 2.339 178.233 176.094 -0.334 0.000 1.049 212 V CA 1.963 64.120 62.300 -0.239 0.000 1.024 212 V CB -0.984 30.630 31.823 -0.347 0.000 0.648 212 V HN 0.668 nan 8.190 nan 0.000 0.447 213 Y N 0.156 120.441 120.300 -0.025 0.000 2.439 213 Y HA -0.109 4.437 4.550 -0.006 0.000 0.292 213 Y C 2.354 178.251 175.900 -0.005 0.000 1.130 213 Y CA 1.431 59.520 58.100 -0.018 0.000 1.254 213 Y CB -0.294 38.156 38.460 -0.016 0.000 1.000 213 Y HN 0.170 nan 8.280 nan 0.000 0.554 214 K N 0.791 121.238 120.400 0.078 0.000 2.062 214 K HA -0.041 4.276 4.320 -0.005 0.000 0.205 214 K C 2.149 178.768 176.600 0.032 0.000 1.051 214 K CA 1.309 57.629 56.287 0.056 0.000 0.941 214 K CB -0.555 31.968 32.500 0.038 0.000 0.719 214 K HN 0.132 nan 8.250 nan 0.000 0.440 215 A N 0.858 123.680 122.820 0.003 0.000 1.877 215 A HA -0.082 4.234 4.320 -0.005 0.000 0.216 215 A C 2.211 179.822 177.584 0.046 0.000 1.186 215 A CA 1.581 53.636 52.037 0.029 0.000 0.620 215 A CB -0.755 18.215 19.000 -0.050 0.000 0.822 215 A HN 0.316 nan 8.150 nan 0.000 0.443 216 L N -0.485 120.713 121.223 -0.042 0.000 2.127 216 L HA -0.167 4.170 4.340 -0.005 0.000 0.211 216 L C 2.900 179.797 176.870 0.045 0.000 1.089 216 L CA 1.497 56.321 54.840 -0.027 0.000 0.757 216 L CB -0.423 41.594 42.059 -0.070 0.000 0.899 216 L HN 0.540 nan 8.230 nan 0.000 0.434 217 S N -0.294 115.438 115.700 0.054 0.000 2.371 217 S HA -0.169 4.298 4.470 -0.005 0.000 0.224 217 S C 1.603 176.175 174.600 -0.046 0.000 1.029 217 S CA 1.276 59.505 58.200 0.048 0.000 0.978 217 S CB -0.127 63.111 63.200 0.064 0.000 0.833 217 S HN 0.383 nan 8.310 nan 0.000 0.466 218 D N 0.641 121.004 120.400 -0.061 0.000 2.178 218 D HA -0.073 4.563 4.640 -0.005 0.000 0.201 218 D C 1.308 177.312 176.300 -0.493 0.000 0.980 218 D CA 1.074 54.951 54.000 -0.205 0.000 0.842 218 D CB -0.469 40.261 40.800 -0.117 0.000 0.948 218 D HN 0.610 nan 8.370 nan 0.000 0.472 219 H N -0.075 118.805 119.070 -0.317 0.000 2.524 219 H HA 0.033 4.586 4.556 -0.004 0.000 0.280 219 H C 0.008 175.206 175.328 -0.217 0.000 1.018 219 H CA 0.206 56.079 56.048 -0.292 0.000 1.165 219 H CB 0.130 29.809 29.762 -0.138 0.000 1.411 219 H HN 0.280 nan 8.280 nan 0.000 0.569 220 H N -0.722 118.408 119.070 0.099 0.000 2.791 220 H HA -0.150 4.402 4.556 -0.005 0.000 0.302 220 H C 0.234 175.621 175.328 0.099 0.000 1.198 220 H CA 0.335 56.434 56.048 0.085 0.000 1.145 220 H CB -2.095 27.706 29.762 0.064 0.000 1.385 220 H HN 0.284 nan 8.280 nan 0.000 0.409 221 I N 0.687 121.353 120.570 0.161 0.000 2.529 221 I HA -0.040 4.127 4.170 -0.005 0.000 0.284 221 I C 1.168 177.399 176.117 0.190 0.000 1.082 221 I CA -0.421 60.961 61.300 0.136 0.000 1.406 221 I CB 0.024 38.056 38.000 0.055 0.000 1.405 221 I HN 0.130 nan 8.210 nan 0.000 0.548 222 Y N 6.577 126.907 120.300 0.050 0.000 2.600 222 Y HA 0.224 4.771 4.550 -0.005 0.000 0.351 222 Y C 0.862 176.794 175.900 0.052 0.000 1.042 222 Y CA -0.218 57.913 58.100 0.051 0.000 1.333 222 Y CB 0.348 38.831 38.460 0.039 0.000 1.172 222 Y HN 0.505 nan 8.280 nan 0.000 0.517 223 L N 3.019 124.158 121.223 -0.140 0.000 2.043 223 L HA -0.240 4.097 4.340 -0.005 0.000 0.212 223 L C 1.649 178.327 176.870 -0.320 0.000 1.075 223 L CA 1.655 56.406 54.840 -0.148 0.000 0.752 223 L CB -0.214 41.821 42.059 -0.039 0.000 0.891 223 L HN 0.506 nan 8.230 nan 0.000 0.432 224 E N 0.183 119.995 120.200 -0.647 0.000 2.333 224 E HA -0.118 4.229 4.350 -0.005 0.000 0.198 224 E C 1.700 178.040 176.600 -0.434 0.000 1.007 224 E CA 1.000 57.077 56.400 -0.539 0.000 0.845 224 E CB -0.231 29.131 29.700 -0.562 0.000 0.766 224 E HN 0.447 nan 8.360 nan 0.000 0.507 225 G N 0.556 109.036 108.800 -0.534 0.000 3.702 225 G HA2 0.148 4.105 3.960 -0.005 0.000 0.288 225 G HA3 0.148 4.105 3.960 -0.005 0.000 0.288 225 G C -0.050 174.835 174.900 -0.025 0.000 1.193 225 G CA 0.242 45.317 45.100 -0.042 0.000 0.952 225 G HN 0.220 nan 8.290 nan 0.000 0.544 226 T N -2.400 112.100 114.554 -0.090 0.000 2.841 226 T HA 0.769 5.115 4.350 -0.005 0.000 0.296 226 T C -0.899 173.753 174.700 -0.080 0.000 1.166 226 T CA -0.832 61.235 62.100 -0.055 0.000 1.007 226 T CB 2.269 71.117 68.868 -0.033 0.000 1.253 226 T HN -0.043 nan 8.240 nan 0.000 0.511 227 L N 0.636 121.821 121.223 -0.063 0.000 2.376 227 L HA 0.740 5.077 4.340 -0.005 0.000 0.258 227 L C -1.467 175.364 176.870 -0.065 0.000 1.013 227 L CA -1.340 53.439 54.840 -0.102 0.000 0.822 227 L CB 2.276 44.249 42.059 -0.144 0.000 1.388 227 L HN 0.645 nan 8.230 nan 0.000 0.413 228 L N 2.208 123.362 121.223 -0.116 0.000 2.341 228 L HA 0.456 4.792 4.340 -0.005 0.000 0.278 228 L C -0.538 176.243 176.870 -0.148 0.000 1.005 228 L CA -0.110 54.669 54.840 -0.101 0.000 0.818 228 L CB 1.360 43.353 42.059 -0.109 0.000 1.259 228 L HN 0.516 nan 8.230 nan 0.000 0.418 229 K N 7.247 127.607 120.400 -0.066 0.000 2.499 229 K HA 0.514 4.831 4.320 -0.005 0.000 0.215 229 K C -2.747 173.859 176.600 0.010 0.000 1.041 229 K CA -1.591 54.675 56.287 -0.035 0.000 1.031 229 K CB 0.914 33.446 32.500 0.054 0.000 1.479 229 K HN 0.422 nan 8.250 nan 0.000 0.518 230 P HA 0.178 nan 4.420 nan 0.000 0.285 230 P C -1.180 176.254 177.300 0.223 0.000 1.285 230 P CA -0.709 62.435 63.100 0.074 0.000 0.854 230 P CB 0.985 32.700 31.700 0.025 0.000 1.180 231 N N 0.950 119.775 118.700 0.208 0.000 2.503 231 N HA 0.160 4.897 4.740 -0.005 0.000 0.267 231 N C 0.181 175.854 175.510 0.272 0.000 1.214 231 N CA -0.260 52.926 53.050 0.226 0.000 0.959 231 N CB 0.392 38.973 38.487 0.155 0.000 1.142 231 N HN 0.404 nan 8.380 nan 0.000 0.455 232 M N 0.493 120.204 119.600 0.185 0.000 2.202 232 M HA 0.132 4.609 4.480 -0.005 0.000 0.316 232 M C -0.152 176.175 176.300 0.045 0.000 1.138 232 M CA -0.660 54.650 55.300 0.016 0.000 1.151 232 M CB 1.036 33.534 32.600 -0.169 0.000 1.422 232 M HN 0.228 nan 8.290 nan 0.000 0.471 233 V N 1.818 121.740 119.914 0.014 0.000 2.368 233 V HA 0.352 4.469 4.120 -0.005 0.000 0.266 233 V C 0.279 176.355 176.094 -0.031 0.000 1.045 233 V CA -0.168 62.141 62.300 0.016 0.000 0.899 233 V CB 0.291 32.125 31.823 0.018 0.000 1.006 233 V HN 1.000 nan 8.190 nan 0.000 0.470 234 T N 4.185 118.729 114.554 -0.017 0.000 2.841 234 T HA 0.663 5.009 4.350 -0.005 0.000 0.296 234 T C -3.076 171.582 174.700 -0.070 0.000 1.166 234 T CA -2.008 60.051 62.100 -0.067 0.000 1.007 234 T CB 2.643 71.498 68.868 -0.022 0.000 1.253 234 T HN 0.377 nan 8.240 nan 0.000 0.511 235 P HA 0.349 nan 4.420 nan 0.000 0.274 235 P C 0.520 177.694 177.300 -0.210 0.000 1.256 235 P CA -0.080 62.927 63.100 -0.155 0.000 0.795 235 P CB 0.217 31.883 31.700 -0.057 0.000 1.038 236 G N -0.280 108.170 108.800 -0.583 0.000 2.554 236 G HA2 -0.085 3.871 3.960 -0.005 0.000 0.238 236 G HA3 -0.085 3.871 3.960 -0.005 0.000 0.238 236 G C 1.107 175.836 174.900 -0.285 0.000 1.259 236 G CA -0.110 44.580 45.100 -0.683 0.000 0.843 236 G HN 0.736 nan 8.290 nan 0.000 0.582 237 H N 1.409 120.295 119.070 -0.306 0.000 2.492 237 H HA -0.118 4.438 4.556 -0.000 0.000 0.296 237 H C 1.981 177.107 175.328 -0.335 0.000 1.095 237 H CA 1.558 57.360 56.048 -0.410 0.000 1.281 237 H CB 0.251 29.492 29.762 -0.869 0.000 1.374 237 H HN 0.439 nan 8.280 nan 0.000 0.545 238 A N 0.140 122.822 122.820 -0.231 0.000 2.500 238 A HA 0.173 4.490 4.320 -0.005 0.000 0.267 238 A C 0.704 178.191 177.584 -0.160 0.000 1.290 238 A CA -0.195 51.728 52.037 -0.189 0.000 0.928 238 A CB -0.646 18.311 19.000 -0.072 0.000 1.066 238 A HN 0.407 nan 8.150 nan 0.000 0.516 239 C N 1.476 120.667 119.300 -0.182 0.000 2.637 239 C HA 0.352 4.809 4.460 -0.005 0.000 0.418 239 C C 2.382 177.312 174.990 -0.100 0.000 1.319 239 C CA 0.796 59.742 59.018 -0.120 0.000 1.949 239 C CB -0.127 27.557 27.740 -0.094 0.000 2.639 239 C HN 0.717 nan 8.230 nan 0.000 0.594 240 T N 2.069 116.577 114.554 -0.077 0.000 2.809 240 T HA -0.092 4.255 4.350 -0.005 0.000 0.260 240 T C 0.883 175.520 174.700 -0.104 0.000 1.039 240 T CA 0.752 62.801 62.100 -0.085 0.000 1.141 240 T CB -0.412 68.414 68.868 -0.069 0.000 0.869 240 T HN 0.870 nan 8.240 nan 0.000 0.437 241 Q N 1.834 121.572 119.800 -0.104 0.000 2.315 241 Q HA 0.097 4.434 4.340 -0.005 0.000 0.289 241 Q C -0.740 175.074 176.000 -0.309 0.000 1.044 241 Q CA -0.042 55.631 55.803 -0.218 0.000 0.920 241 Q CB 0.445 29.045 28.738 -0.229 0.000 1.214 241 Q HN 0.191 nan 8.270 nan 0.000 0.392 242 K N 3.243 123.400 120.400 -0.406 0.000 2.118 242 K HA 0.380 4.696 4.320 -0.005 0.000 0.254 242 K C -1.191 175.047 176.600 -0.602 0.000 0.961 242 K CA -0.362 55.724 56.287 -0.337 0.000 0.876 242 K CB 1.034 33.410 32.500 -0.206 0.000 1.077 242 K HN 0.514 nan 8.250 nan 0.000 0.440 243 Y N -1.015 119.222 120.300 -0.107 0.000 2.545 243 Y HA 0.227 4.774 4.550 -0.006 0.000 0.348 243 Y C 0.754 176.558 175.900 -0.159 0.000 1.002 243 Y CA -0.837 57.202 58.100 -0.103 0.000 1.039 243 Y CB 1.951 40.362 38.460 -0.081 0.000 1.271 243 Y HN 0.636 nan 8.280 nan 0.000 0.467 244 S N -0.190 115.519 115.700 0.015 0.000 2.681 244 S HA 0.225 4.692 4.470 -0.005 0.000 0.270 244 S C 0.531 175.057 174.600 -0.123 0.000 1.209 244 S CA -0.517 57.619 58.200 -0.105 0.000 0.988 244 S CB 0.590 63.778 63.200 -0.021 0.000 1.006 244 S HN 0.770 nan 8.310 nan 0.000 0.558 245 H N 0.489 119.585 119.070 0.045 0.000 2.428 245 H HA 0.026 4.578 4.556 -0.007 0.000 0.296 245 H C 1.680 177.026 175.328 0.030 0.000 1.062 245 H CA 1.627 57.695 56.048 0.032 0.000 1.350 245 H CB -0.236 29.543 29.762 0.028 0.000 1.403 245 H HN 0.675 nan 8.280 nan 0.000 0.533 246 E N 1.045 121.327 120.200 0.137 0.000 2.110 246 E HA -0.114 4.233 4.350 -0.005 0.000 0.193 246 E C 2.139 178.782 176.600 0.071 0.000 0.988 246 E CA 0.782 57.238 56.400 0.093 0.000 0.804 246 E CB -0.041 29.705 29.700 0.075 0.000 0.745 246 E HN 0.591 nan 8.360 nan 0.000 0.458 247 E N 0.002 120.244 120.200 0.069 0.000 2.072 247 E HA -0.073 4.273 4.350 -0.005 0.000 0.190 247 E C 2.076 178.690 176.600 0.024 0.000 0.982 247 E CA 0.647 57.087 56.400 0.067 0.000 0.803 247 E CB -0.075 29.705 29.700 0.133 0.000 0.755 247 E HN 0.257 nan 8.360 nan 0.000 0.453 248 I N 1.230 121.809 120.570 0.014 0.000 2.226 248 I HA -0.257 3.909 4.170 -0.005 0.000 0.245 248 I C 2.567 178.678 176.117 -0.010 0.000 1.100 248 I CA 0.903 62.188 61.300 -0.025 0.000 1.374 248 I CB -0.324 37.670 38.000 -0.009 0.000 1.057 248 I HN 0.084 nan 8.210 nan 0.000 0.413 249 A N 0.411 123.244 122.820 0.023 0.000 1.902 249 A HA -0.271 4.046 4.320 -0.005 0.000 0.217 249 A C 2.273 179.883 177.584 0.043 0.000 1.181 249 A CA 1.929 53.981 52.037 0.024 0.000 0.623 249 A CB -0.574 18.456 19.000 0.050 0.000 0.818 249 A HN 0.382 nan 8.150 nan 0.000 0.443 250 M N 0.319 119.946 119.600 0.046 0.000 2.086 250 M HA -0.016 4.460 4.480 -0.005 0.000 0.261 250 M C 2.142 178.473 176.300 0.052 0.000 1.067 250 M CA 1.833 57.166 55.300 0.054 0.000 1.116 250 M CB -0.701 31.930 32.600 0.051 0.000 1.348 250 M HN 0.357 nan 8.290 nan 0.000 0.407 251 A N -1.369 121.468 122.820 0.029 0.000 1.933 251 A HA -0.128 4.189 4.320 -0.005 0.000 0.218 251 A C 2.192 179.802 177.584 0.043 0.000 1.175 251 A CA 2.212 54.263 52.037 0.023 0.000 0.628 251 A CB -1.324 17.662 19.000 -0.023 0.000 0.814 251 A HN 0.576 nan 8.150 nan 0.000 0.444 252 T N -0.415 114.162 114.554 0.038 0.000 2.701 252 T HA -0.100 4.247 4.350 -0.005 0.000 0.263 252 T C 1.892 176.672 174.700 0.134 0.000 1.040 252 T CA 1.642 63.782 62.100 0.067 0.000 1.147 252 T CB -0.428 68.435 68.868 -0.008 0.000 0.865 252 T HN 0.143 nan 8.240 nan 0.000 0.426 253 V N 1.611 121.612 119.914 0.146 0.000 2.490 253 V HA -0.168 3.949 4.120 -0.005 0.000 0.250 253 V C 2.745 178.959 176.094 0.199 0.000 1.061 253 V CA 1.854 64.284 62.300 0.216 0.000 1.064 253 V CB -1.107 30.835 31.823 0.198 0.000 0.670 253 V HN 0.538 nan 8.190 nan 0.000 0.461 254 T N 0.361 114.996 114.554 0.134 0.000 2.777 254 T HA -0.111 4.236 4.350 -0.005 0.000 0.266 254 T C 2.107 176.874 174.700 0.112 0.000 1.040 254 T CA 1.555 63.724 62.100 0.114 0.000 1.141 254 T CB -0.372 68.545 68.868 0.082 0.000 0.868 254 T HN 0.568 nan 8.240 nan 0.000 0.444 255 A N 1.300 124.178 122.820 0.097 0.000 1.902 255 A HA -0.011 4.306 4.320 -0.005 0.000 0.217 255 A C 2.292 179.923 177.584 0.078 0.000 1.181 255 A CA 1.272 53.354 52.037 0.076 0.000 0.623 255 A CB -0.858 18.181 19.000 0.065 0.000 0.818 255 A HN 0.477 nan 8.150 nan 0.000 0.443 256 L N -1.352 119.925 121.223 0.090 0.000 2.056 256 L HA -0.163 4.174 4.340 -0.005 0.000 0.207 256 L C 2.812 179.812 176.870 0.217 0.000 1.078 256 L CA 1.481 56.327 54.840 0.010 0.000 0.749 256 L CB -0.499 41.452 42.059 -0.181 0.000 0.901 256 L HN 0.318 nan 8.230 nan 0.000 0.433 257 R N -0.052 120.673 120.500 0.376 0.000 2.152 257 R HA -0.119 4.218 4.340 -0.005 0.000 0.232 257 R C 2.223 178.638 176.300 0.191 0.000 1.117 257 R CA 1.100 57.415 56.100 0.358 0.000 0.981 257 R CB -0.167 30.260 30.300 0.211 0.000 0.870 257 R HN 0.330 nan 8.270 nan 0.000 0.451 258 R N -0.666 119.913 120.500 0.131 0.000 2.299 258 R HA 0.004 4.341 4.340 -0.005 0.000 0.197 258 R C 1.326 177.661 176.300 0.059 0.000 0.971 258 R CA 1.439 57.586 56.100 0.078 0.000 1.030 258 R CB 0.435 30.770 30.300 0.059 0.000 0.932 258 R HN 0.336 nan 8.270 nan 0.000 0.477 259 T N -4.995 109.594 114.554 0.060 0.000 3.051 259 T HA 0.156 4.503 4.350 -0.005 0.000 0.254 259 T C 0.404 175.057 174.700 -0.078 0.000 0.916 259 T CA -0.308 61.809 62.100 0.028 0.000 0.894 259 T CB 0.334 69.236 68.868 0.055 0.000 1.251 259 T HN -0.178 nan 8.240 nan 0.000 0.517 260 V N 4.486 124.329 119.914 -0.118 0.000 2.368 260 V HA 0.412 4.529 4.120 -0.005 0.000 0.266 260 V C -2.535 173.522 176.094 -0.062 0.000 1.045 260 V CA -2.012 60.052 62.300 -0.392 0.000 0.899 260 V CB 0.622 32.100 31.823 -0.573 0.000 1.006 260 V HN 0.248 nan 8.190 nan 0.000 0.470 261 P HA 0.136 nan 4.420 nan 0.000 0.266 261 P C -2.025 175.351 177.300 0.126 0.000 1.195 261 P CA -1.071 61.990 63.100 -0.064 0.000 0.768 261 P CB 0.176 31.788 31.700 -0.146 0.000 0.838 262 P HA -0.239 nan 4.420 nan 0.000 0.218 262 P C 1.180 178.503 177.300 0.037 0.000 1.146 262 P CA 1.782 64.858 63.100 -0.040 0.000 0.813 262 P CB -0.296 31.327 31.700 -0.129 0.000 0.778 263 A N -0.748 122.081 122.820 0.017 0.000 2.019 263 A HA -0.088 4.229 4.320 -0.005 0.000 0.219 263 A C 1.087 178.662 177.584 -0.015 0.000 1.164 263 A CA 0.781 52.811 52.037 -0.011 0.000 0.644 263 A CB -1.386 17.592 19.000 -0.036 0.000 0.805 263 A HN 0.051 nan 8.150 nan 0.000 0.449 264 V N 1.325 121.257 119.914 0.030 0.000 2.509 264 V HA -0.030 4.087 4.120 -0.005 0.000 0.297 264 V C 1.686 177.788 176.094 0.013 0.000 1.014 264 V CA 0.949 63.243 62.300 -0.009 0.000 1.127 264 V CB 0.450 32.225 31.823 -0.081 0.000 0.925 264 V HN 0.564 nan 8.190 nan 0.000 0.480 265 T N 3.690 118.176 114.554 -0.114 0.000 2.788 265 T HA 0.086 4.433 4.350 -0.005 0.000 0.268 265 T C 0.755 175.356 174.700 -0.166 0.000 1.044 265 T CA 1.478 63.441 62.100 -0.229 0.000 1.139 265 T CB -0.036 68.571 68.868 -0.436 0.000 0.867 265 T HN 0.999 nan 8.240 nan 0.000 0.454 266 G N -0.618 108.092 108.800 -0.149 0.000 2.601 266 G HA2 0.501 4.457 3.960 -0.005 0.000 0.291 266 G HA3 0.501 4.457 3.960 -0.005 0.000 0.291 266 G C -2.059 172.698 174.900 -0.240 0.000 1.456 266 G CA -0.682 44.330 45.100 -0.146 0.000 0.804 266 G HN 0.069 nan 8.290 nan 0.000 0.499 267 V N 1.192 120.924 119.914 -0.303 0.000 2.409 267 V HA 0.635 4.752 4.120 -0.005 0.000 0.291 267 V C 0.164 175.955 176.094 -0.504 0.000 1.020 267 V CA -0.397 61.607 62.300 -0.494 0.000 0.848 267 V CB 1.515 32.897 31.823 -0.735 0.000 0.990 267 V HN 1.075 nan 8.190 nan 0.000 0.430 268 T N 1.964 116.268 114.554 -0.416 0.000 2.947 268 T HA 0.587 4.934 4.350 -0.005 0.000 0.337 268 T C -0.450 174.152 174.700 -0.164 0.000 1.139 268 T CA -0.404 61.528 62.100 -0.279 0.000 0.992 268 T CB -0.219 68.523 68.868 -0.210 0.000 1.043 268 T HN 0.126 nan 8.240 nan 0.000 0.498 269 F N 3.139 123.124 119.950 0.057 0.000 2.563 269 F HA 0.366 4.887 4.527 -0.010 0.000 0.363 269 F C 0.807 176.794 175.800 0.311 0.000 1.123 269 F CA -1.183 56.918 58.000 0.168 0.000 1.307 269 F CB 0.274 39.404 39.000 0.216 0.000 1.115 269 F HN 0.551 nan 8.300 nan 0.000 0.592 270 L N 0.195 121.702 121.223 0.472 0.000 2.357 270 L HA 0.514 4.851 4.340 -0.005 0.000 0.273 270 L C 0.924 177.964 176.870 0.282 0.000 1.080 270 L CA -0.322 54.746 54.840 0.380 0.000 0.803 270 L CB 0.965 43.178 42.059 0.257 0.000 1.174 270 L HN 0.610 nan 8.230 nan 0.000 0.443 271 S N 0.378 116.104 115.700 0.044 0.000 2.428 271 S HA 0.079 4.546 4.470 -0.005 0.000 0.230 271 S C 1.564 176.095 174.600 -0.114 0.000 1.014 271 S CA 0.297 58.311 58.200 -0.310 0.000 0.957 271 S CB -1.074 61.768 63.200 -0.595 0.000 0.784 271 S HN 1.701 nan 8.310 nan 0.000 0.499 272 G N 1.092 109.873 108.800 -0.031 0.000 2.269 272 G HA2 0.013 3.970 3.960 -0.005 0.000 0.277 272 G HA3 0.013 3.970 3.960 -0.005 0.000 0.277 272 G C 1.058 175.960 174.900 0.002 0.000 1.008 272 G CA 0.700 45.807 45.100 0.012 0.000 0.774 272 G HN 1.867 nan 8.290 nan 0.000 0.511 273 G N -2.197 106.560 108.800 -0.072 0.000 2.211 273 G HA2 -0.181 3.776 3.960 -0.005 0.000 0.201 273 G HA3 -0.181 3.776 3.960 -0.005 0.000 0.201 273 G C 0.354 175.274 174.900 0.033 0.000 0.997 273 G CA 0.670 45.763 45.100 -0.012 0.000 0.652 273 G HN 1.039 nan 8.290 nan 0.000 0.500 274 Q N 1.239 121.028 119.800 -0.018 0.000 2.454 274 Q HA 0.502 4.839 4.340 -0.005 0.000 0.247 274 Q C 1.142 177.106 176.000 -0.060 0.000 1.028 274 Q CA 0.419 56.208 55.803 -0.024 0.000 0.910 274 Q CB 0.769 29.468 28.738 -0.065 0.000 1.276 274 Q HN 0.676 nan 8.270 nan 0.000 0.489 275 S N 0.127 115.809 115.700 -0.030 0.000 2.608 275 S HA 0.032 4.499 4.470 -0.005 0.000 0.261 275 S C 0.689 175.245 174.600 -0.074 0.000 1.314 275 S CA -0.539 57.642 58.200 -0.033 0.000 0.992 275 S CB 0.806 64.007 63.200 0.000 0.000 0.935 275 S HN 0.656 nan 8.310 nan 0.000 0.564 276 E N 0.421 120.584 120.200 -0.061 0.000 2.085 276 E HA -0.217 4.130 4.350 -0.005 0.000 0.194 276 E C 1.817 178.377 176.600 -0.067 0.000 0.994 276 E CA 1.532 57.887 56.400 -0.075 0.000 0.801 276 E CB -0.168 29.511 29.700 -0.035 0.000 0.743 276 E HN 0.802 nan 8.360 nan 0.000 0.453 277 E N 1.189 121.375 120.200 -0.024 0.000 2.046 277 E HA -0.194 4.153 4.350 -0.005 0.000 0.190 277 E C 1.877 178.478 176.600 0.003 0.000 0.982 277 E CA 1.278 57.684 56.400 0.011 0.000 0.800 277 E CB -0.001 29.724 29.700 0.042 0.000 0.756 277 E HN 0.243 nan 8.360 nan 0.000 0.449 278 E N -0.508 119.693 120.200 0.002 0.000 2.085 278 E HA -0.217 4.130 4.350 -0.005 0.000 0.194 278 E C 1.867 178.457 176.600 -0.016 0.000 0.994 278 E CA 1.191 57.605 56.400 0.023 0.000 0.801 278 E CB -0.220 29.507 29.700 0.045 0.000 0.743 278 E HN 0.312 nan 8.360 nan 0.000 0.453 279 A N 0.242 123.012 122.820 -0.084 0.000 1.898 279 A HA -0.148 4.168 4.320 -0.005 0.000 0.216 279 A C 2.366 179.964 177.584 0.022 0.000 1.181 279 A CA 1.759 53.719 52.037 -0.128 0.000 0.620 279 A CB -0.534 18.170 19.000 -0.494 0.000 0.819 279 A HN 0.280 nan 8.150 nan 0.000 0.442 280 S N -0.102 115.579 115.700 -0.031 0.000 2.368 280 S HA -0.087 4.380 4.470 -0.005 0.000 0.224 280 S C 1.813 176.387 174.600 -0.044 0.000 1.029 280 S CA 1.444 59.567 58.200 -0.128 0.000 0.988 280 S CB -0.481 62.458 63.200 -0.434 0.000 0.838 280 S HN 0.537 nan 8.310 nan 0.000 0.462 281 I N 2.089 122.663 120.570 0.007 0.000 2.226 281 I HA -0.190 3.977 4.170 -0.005 0.000 0.245 281 I C 2.130 178.194 176.117 -0.089 0.000 1.100 281 I CA 0.900 62.177 61.300 -0.039 0.000 1.374 281 I CB -0.436 37.393 38.000 -0.284 0.000 1.057 281 I HN 0.230 nan 8.210 nan 0.000 0.413 282 N N 0.773 119.449 118.700 -0.040 0.000 2.188 282 N HA -0.148 4.588 4.740 -0.005 0.000 0.184 282 N C 1.816 177.321 175.510 -0.009 0.000 1.018 282 N CA 1.060 54.120 53.050 0.016 0.000 0.858 282 N CB -0.402 38.105 38.487 0.033 0.000 0.989 282 N HN 0.202 nan 8.380 nan 0.000 0.426 283 L N 1.872 123.105 121.223 0.018 0.000 2.083 283 L HA -0.061 4.276 4.340 -0.005 0.000 0.209 283 L C 1.752 178.662 176.870 0.068 0.000 1.083 283 L CA 1.618 56.487 54.840 0.048 0.000 0.752 283 L CB -0.975 41.164 42.059 0.134 0.000 0.899 283 L HN 0.213 nan 8.230 nan 0.000 0.433 284 N N -0.226 118.516 118.700 0.071 0.000 2.106 284 N HA -0.179 4.557 4.740 -0.005 0.000 0.188 284 N C 1.777 177.331 175.510 0.075 0.000 1.029 284 N CA 1.402 54.511 53.050 0.098 0.000 0.848 284 N CB 0.057 38.643 38.487 0.164 0.000 1.007 284 N HN 0.486 nan 8.380 nan 0.000 0.423 285 A N 1.399 124.251 122.820 0.054 0.000 1.933 285 A HA -0.069 4.248 4.320 -0.005 0.000 0.218 285 A C 2.317 179.938 177.584 0.062 0.000 1.175 285 A CA 0.788 52.861 52.037 0.060 0.000 0.628 285 A CB -0.566 18.482 19.000 0.079 0.000 0.814 285 A HN 0.367 nan 8.150 nan 0.000 0.444 286 I N 0.014 120.614 120.570 0.050 0.000 2.179 286 I HA -0.261 3.906 4.170 -0.005 0.000 0.242 286 I C 2.007 178.192 176.117 0.113 0.000 1.088 286 I CA 1.231 62.571 61.300 0.065 0.000 1.357 286 I CB -0.395 37.613 38.000 0.013 0.000 1.051 286 I HN 0.359 nan 8.210 nan 0.000 0.409 287 N N 0.874 119.643 118.700 0.115 0.000 2.453 287 N HA -0.122 4.615 4.740 -0.005 0.000 0.183 287 N C 1.337 176.900 175.510 0.087 0.000 1.041 287 N CA 0.952 54.072 53.050 0.117 0.000 0.900 287 N CB 0.050 38.606 38.487 0.115 0.000 0.961 287 N HN 0.450 nan 8.380 nan 0.000 0.443 288 K N -0.009 120.437 120.400 0.076 0.000 2.374 288 K HA 0.114 4.430 4.320 -0.005 0.000 0.196 288 K C 0.388 177.022 176.600 0.057 0.000 1.023 288 K CA -0.255 56.068 56.287 0.060 0.000 1.103 288 K CB 0.472 33.004 32.500 0.052 0.000 0.848 288 K HN 0.014 nan 8.250 nan 0.000 0.528 289 C N 2.729 122.070 119.300 0.068 0.000 2.633 289 C HA 0.077 4.534 4.460 -0.005 0.000 0.415 289 C C -1.064 173.959 174.990 0.055 0.000 1.393 289 C CA -1.659 57.398 59.018 0.065 0.000 1.700 289 C CB 0.372 28.161 27.740 0.082 0.000 2.541 289 C HN 0.318 nan 8.230 nan 0.000 0.603 290 P HA -0.133 nan 4.420 nan 0.000 0.217 290 P C 0.302 177.617 177.300 0.024 0.000 1.151 290 P CA 1.147 64.265 63.100 0.030 0.000 0.849 290 P CB -0.099 31.617 31.700 0.027 0.000 0.787 291 L N -1.009 120.233 121.223 0.033 0.000 2.516 291 L HA -0.060 4.276 4.340 -0.005 0.000 0.288 291 L C 0.873 177.744 176.870 0.003 0.000 1.246 291 L CA -0.631 54.223 54.840 0.024 0.000 0.844 291 L CB -0.376 41.712 42.059 0.047 0.000 1.106 291 L HN -0.052 nan 8.230 nan 0.000 0.509 292 L N 3.231 124.433 121.223 -0.035 0.000 2.410 292 L HA 0.133 4.470 4.340 -0.005 0.000 0.273 292 L C -0.336 176.434 176.870 -0.168 0.000 1.152 292 L CA 0.457 55.242 54.840 -0.091 0.000 0.855 292 L CB 0.210 42.203 42.059 -0.110 0.000 1.129 292 L HN 0.430 nan 8.230 nan 0.000 0.463 293 K N 6.953 127.226 120.400 -0.211 0.000 2.575 293 K HA 0.354 4.671 4.320 -0.005 0.000 0.236 293 K C -1.857 174.422 176.600 -0.535 0.000 0.976 293 K CA -1.154 54.906 56.287 -0.378 0.000 0.985 293 K CB 1.197 33.705 32.500 0.013 0.000 1.198 293 K HN 0.459 nan 8.250 nan 0.000 0.464 294 P HA -0.081 nan 4.420 nan 0.000 0.242 294 P C -0.877 176.061 177.300 -0.604 0.000 1.197 294 P CA 0.362 62.997 63.100 -0.776 0.000 0.765 294 P CB 0.186 31.396 31.700 -0.817 0.000 0.936 295 W N -0.629 120.639 121.300 -0.055 0.000 2.950 295 W HA 0.672 5.331 4.660 -0.003 0.000 0.340 295 W C -0.584 175.892 176.519 -0.072 0.000 1.139 295 W CA -1.755 55.539 57.345 -0.084 0.000 1.188 295 W CB 0.980 30.371 29.460 -0.114 0.000 1.426 295 W HN -0.216 nan 8.180 nan 0.000 0.531 296 A N 2.610 125.532 122.820 0.171 0.000 2.511 296 A HA 0.444 4.761 4.320 -0.005 0.000 0.242 296 A C -0.566 177.068 177.584 0.084 0.000 1.069 296 A CA 0.107 52.191 52.037 0.079 0.000 0.763 296 A CB 0.181 19.168 19.000 -0.021 0.000 1.001 296 A HN 0.649 nan 8.150 nan 0.000 0.498 297 L N 3.356 124.648 121.223 0.115 0.000 2.324 297 L HA 0.444 4.780 4.340 -0.005 0.000 0.274 297 L C 0.509 177.465 176.870 0.144 0.000 1.012 297 L CA -0.164 54.765 54.840 0.149 0.000 0.859 297 L CB 1.328 43.579 42.059 0.319 0.000 1.224 297 L HN 0.926 nan 8.230 nan 0.000 0.429 298 T N 1.806 116.383 114.554 0.037 0.000 2.573 298 T HA 0.679 5.026 4.350 -0.005 0.000 0.259 298 T C -1.197 173.528 174.700 0.042 0.000 0.886 298 T CA -0.341 61.770 62.100 0.019 0.000 1.110 298 T CB 1.120 69.858 68.868 -0.216 0.000 1.421 298 T HN 0.221 nan 8.240 nan 0.000 0.523 299 F N -0.036 119.785 119.950 -0.214 0.000 2.579 299 F HA 0.844 5.365 4.527 -0.010 0.000 0.324 299 F C -0.079 175.537 175.800 -0.307 0.000 1.058 299 F CA -1.120 56.609 58.000 -0.452 0.000 0.944 299 F CB 1.850 40.154 39.000 -1.161 0.000 1.245 299 F HN 0.364 nan 8.300 nan 0.000 0.477 300 S N 1.961 117.643 115.700 -0.029 0.000 2.440 300 S HA 0.399 4.866 4.470 -0.005 0.000 0.142 300 S C -1.843 172.984 174.600 0.378 0.000 1.578 300 S CA -0.404 57.858 58.200 0.103 0.000 1.260 300 S CB -0.610 62.639 63.200 0.081 0.000 1.407 300 S HN 0.506 nan 8.310 nan 0.000 0.392 301 Y N 1.038 121.524 120.300 0.311 0.000 2.308 301 Y HA 0.609 5.158 4.550 -0.002 0.000 0.329 301 Y C 1.298 177.268 175.900 0.116 0.000 1.111 301 Y CA -0.631 57.580 58.100 0.186 0.000 1.179 301 Y CB 1.178 39.724 38.460 0.142 0.000 1.201 301 Y HN 0.478 nan 8.280 nan 0.000 0.483 302 G N 2.639 111.549 108.800 0.183 0.000 2.728 302 G HA2 0.004 3.961 3.960 -0.005 0.000 0.223 302 G HA3 0.004 3.961 3.960 -0.005 0.000 0.223 302 G C 1.431 176.347 174.900 0.027 0.000 1.379 302 G CA -0.152 44.979 45.100 0.052 0.000 0.870 302 G HN 0.540 nan 8.290 nan 0.000 0.591 303 R N 0.690 121.153 120.500 -0.061 0.000 2.081 303 R HA 0.026 4.363 4.340 -0.005 0.000 0.235 303 R C 2.707 178.978 176.300 -0.049 0.000 1.131 303 R CA 1.235 57.291 56.100 -0.073 0.000 0.960 303 R CB -0.370 29.834 30.300 -0.161 0.000 0.856 303 R HN 0.331 nan 8.270 nan 0.000 0.436 304 A N 0.289 123.047 122.820 -0.104 0.000 2.248 304 A HA -0.024 4.293 4.320 -0.005 0.000 0.210 304 A C 1.738 179.332 177.584 0.017 0.000 1.174 304 A CA 0.890 52.846 52.037 -0.136 0.000 0.750 304 A CB -0.137 18.578 19.000 -0.475 0.000 0.780 304 A HN 0.227 nan 8.150 nan 0.000 0.478 305 L N -2.332 118.957 121.223 0.110 0.000 2.701 305 L HA 0.109 4.446 4.340 -0.005 0.000 0.238 305 L C 1.910 178.906 176.870 0.210 0.000 1.106 305 L CA 0.328 55.279 54.840 0.184 0.000 0.898 305 L CB 0.248 42.477 42.059 0.282 0.000 1.188 305 L HN 0.395 nan 8.230 nan 0.000 0.508 306 Q N -0.900 118.985 119.800 0.142 0.000 2.246 306 Q HA 0.235 4.572 4.340 -0.005 0.000 0.222 306 Q C 2.046 178.127 176.000 0.135 0.000 0.851 306 Q CA 0.463 56.362 55.803 0.161 0.000 0.945 306 Q CB 0.748 29.597 28.738 0.184 0.000 1.122 306 Q HN 0.381 nan 8.270 nan 0.000 0.508 307 A N 1.265 124.133 122.820 0.081 0.000 1.852 307 A HA -0.264 4.053 4.320 -0.005 0.000 0.217 307 A C 2.208 179.838 177.584 0.077 0.000 1.215 307 A CA 2.266 54.336 52.037 0.056 0.000 0.641 307 A CB -0.867 18.147 19.000 0.024 0.000 0.838 307 A HN 0.268 nan 8.150 nan 0.000 0.450 308 S N -0.260 115.488 115.700 0.081 0.000 2.382 308 S HA -0.033 4.434 4.470 -0.005 0.000 0.228 308 S C 2.268 176.945 174.600 0.128 0.000 1.027 308 S CA 1.256 59.508 58.200 0.088 0.000 0.991 308 S CB -0.581 62.664 63.200 0.075 0.000 0.823 308 S HN 0.838 nan 8.310 nan 0.000 0.469 309 A N 1.755 124.673 122.820 0.165 0.000 1.851 309 A HA -0.065 4.252 4.320 -0.005 0.000 0.216 309 A C 2.133 179.881 177.584 0.274 0.000 1.195 309 A CA 1.371 53.537 52.037 0.216 0.000 0.622 309 A CB -0.950 18.185 19.000 0.225 0.000 0.831 309 A HN 0.438 nan 8.150 nan 0.000 0.444 310 L N -0.572 120.801 121.223 0.250 0.000 2.043 310 L HA -0.264 4.073 4.340 -0.005 0.000 0.212 310 L C 2.703 179.679 176.870 0.177 0.000 1.075 310 L CA 2.161 57.129 54.840 0.214 0.000 0.752 310 L CB -0.385 41.709 42.059 0.059 0.000 0.891 310 L HN 0.512 nan 8.230 nan 0.000 0.432 311 K N -0.016 120.456 120.400 0.120 0.000 2.057 311 K HA -0.163 4.154 4.320 -0.005 0.000 0.206 311 K C 2.135 178.794 176.600 0.099 0.000 1.050 311 K CA 1.223 57.556 56.287 0.075 0.000 0.935 311 K CB -0.064 32.469 32.500 0.055 0.000 0.715 311 K HN 0.272 nan 8.250 nan 0.000 0.439 312 A N 0.659 123.567 122.820 0.147 0.000 1.898 312 A HA -0.180 4.137 4.320 -0.005 0.000 0.216 312 A C 1.874 179.595 177.584 0.229 0.000 1.181 312 A CA 1.342 53.474 52.037 0.158 0.000 0.620 312 A CB -0.969 18.127 19.000 0.160 0.000 0.819 312 A HN 0.707 nan 8.150 nan 0.000 0.442 313 W N 0.259 121.608 121.300 0.083 0.000 2.354 313 W HA 0.083 4.720 4.660 -0.038 0.000 0.315 313 W C 1.677 178.236 176.519 0.068 0.000 1.206 313 W CA 2.072 59.481 57.345 0.107 0.000 1.290 313 W CB -0.794 28.761 29.460 0.159 0.000 1.152 313 W HN 0.733 nan 8.180 nan 0.000 0.489 314 G N -0.309 108.408 108.800 -0.138 0.000 2.200 314 G HA2 -0.138 3.819 3.960 -0.005 0.000 0.267 314 G HA3 -0.138 3.819 3.960 -0.005 0.000 0.267 314 G C 1.348 175.817 174.900 -0.719 0.000 0.993 314 G CA 1.346 46.239 45.100 -0.345 0.000 0.701 314 G HN 1.611 nan 8.290 nan 0.000 0.524 315 G N -1.670 106.130 108.800 -1.667 0.000 2.179 315 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.260 315 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.260 315 G C 0.374 174.792 174.900 -0.802 0.000 0.977 315 G CA 0.965 45.053 45.100 -1.687 0.000 0.641 315 G HN 1.018 nan 8.290 nan 0.000 0.533 316 K N 0.781 120.873 120.400 -0.513 0.000 2.227 316 K HA 0.394 4.711 4.320 -0.005 0.000 0.280 316 K C 1.186 177.911 176.600 0.209 0.000 1.041 316 K CA -0.492 55.738 56.287 -0.095 0.000 0.905 316 K CB 1.438 33.911 32.500 -0.045 0.000 1.068 316 K HN 0.304 nan 8.250 nan 0.000 0.470 317 K N 1.446 121.922 120.400 0.127 0.000 2.280 317 K HA -0.184 4.133 4.320 -0.005 0.000 0.202 317 K C 1.394 178.157 176.600 0.272 0.000 1.047 317 K CA 1.413 57.814 56.287 0.189 0.000 0.942 317 K CB 0.232 32.706 32.500 -0.044 0.000 0.739 317 K HN 0.640 nan 8.250 nan 0.000 0.457 318 E N 0.376 120.683 120.200 0.179 0.000 2.435 318 E HA -0.063 4.283 4.350 -0.005 0.000 0.195 318 E C 0.680 177.385 176.600 0.176 0.000 1.029 318 E CA 0.494 56.984 56.400 0.150 0.000 0.865 318 E CB 0.033 29.787 29.700 0.089 0.000 0.833 318 E HN 0.178 nan 8.360 nan 0.000 0.510 319 N N 0.995 119.843 118.700 0.248 0.000 2.276 319 N HA 0.039 4.776 4.740 -0.005 0.000 0.212 319 N C 1.250 176.938 175.510 0.297 0.000 1.127 319 N CA -0.042 53.160 53.050 0.252 0.000 0.834 319 N CB 0.522 39.165 38.487 0.259 0.000 1.014 319 N HN 0.185 nan 8.380 nan 0.000 0.491 320 L N 1.570 122.966 121.223 0.288 0.000 1.944 320 L HA -0.200 4.137 4.340 -0.005 0.000 0.218 320 L C 1.897 178.831 176.870 0.107 0.000 1.075 320 L CA 2.038 56.992 54.840 0.189 0.000 0.767 320 L CB -0.438 41.724 42.059 0.171 0.000 0.890 320 L HN -0.168 nan 8.230 nan 0.000 0.434 321 K N 0.115 120.574 120.400 0.098 0.000 2.059 321 K HA -0.153 4.163 4.320 -0.005 0.000 0.212 321 K C 2.126 178.775 176.600 0.082 0.000 1.050 321 K CA 1.915 58.245 56.287 0.073 0.000 0.927 321 K CB -1.120 31.420 32.500 0.067 0.000 0.714 321 K HN 0.555 nan 8.250 nan 0.000 0.447 322 A N 0.636 123.517 122.820 0.102 0.000 1.883 322 A HA -0.155 4.162 4.320 -0.005 0.000 0.217 322 A C 2.362 180.017 177.584 0.119 0.000 1.186 322 A CA 2.300 54.399 52.037 0.103 0.000 0.624 322 A CB -1.068 17.998 19.000 0.110 0.000 0.822 322 A HN 0.329 nan 8.150 nan 0.000 0.444 323 A N -0.745 122.166 122.820 0.152 0.000 1.858 323 A HA -0.224 4.093 4.320 -0.005 0.000 0.216 323 A C 2.119 179.777 177.584 0.123 0.000 1.190 323 A CA 1.672 53.809 52.037 0.168 0.000 0.617 323 A CB -0.709 18.421 19.000 0.218 0.000 0.827 323 A HN 0.647 nan 8.150 nan 0.000 0.443 324 Q N -1.103 118.743 119.800 0.078 0.000 2.181 324 Q HA -0.247 4.090 4.340 -0.005 0.000 0.205 324 Q C 2.038 178.111 176.000 0.121 0.000 0.980 324 Q CA 1.610 57.465 55.803 0.087 0.000 0.862 324 Q CB -0.164 28.596 28.738 0.035 0.000 0.905 324 Q HN 0.724 nan 8.270 nan 0.000 0.429 325 E N 0.903 121.155 120.200 0.086 0.000 2.110 325 E HA -0.185 4.162 4.350 -0.005 0.000 0.193 325 E C 1.703 178.337 176.600 0.058 0.000 0.988 325 E CA 1.076 57.512 56.400 0.060 0.000 0.804 325 E CB 0.124 29.856 29.700 0.053 0.000 0.745 325 E HN 0.220 nan 8.360 nan 0.000 0.458 326 E N -0.548 119.706 120.200 0.089 0.000 2.072 326 E HA -0.181 4.166 4.350 -0.005 0.000 0.191 326 E C 1.942 178.598 176.600 0.094 0.000 0.985 326 E CA 0.948 57.399 56.400 0.085 0.000 0.801 326 E CB -0.607 29.157 29.700 0.107 0.000 0.750 326 E HN 0.430 nan 8.360 nan 0.000 0.452 327 Y N 1.810 122.114 120.300 0.007 0.000 2.114 327 Y HA -0.212 4.335 4.550 -0.005 0.000 0.284 327 Y C 2.242 178.128 175.900 -0.023 0.000 1.143 327 Y CA 1.170 59.263 58.100 -0.012 0.000 1.135 327 Y CB -0.568 37.871 38.460 -0.035 0.000 0.980 327 Y HN -0.199 nan 8.280 nan 0.000 0.499 328 V N 1.110 120.868 119.914 -0.260 0.000 2.380 328 V HA -0.356 3.761 4.120 -0.005 0.000 0.251 328 V C 2.269 178.220 176.094 -0.239 0.000 1.063 328 V CA 2.451 64.553 62.300 -0.330 0.000 1.055 328 V CB -0.712 31.039 31.823 -0.121 0.000 0.657 328 V HN 0.369 nan 8.190 nan 0.000 0.455 329 K N -0.401 119.920 120.400 -0.132 0.000 2.097 329 K HA -0.125 4.192 4.320 -0.005 0.000 0.206 329 K C 2.365 178.887 176.600 -0.129 0.000 1.049 329 K CA 1.047 57.282 56.287 -0.088 0.000 0.933 329 K CB -0.191 32.292 32.500 -0.028 0.000 0.717 329 K HN 0.273 nan 8.250 nan 0.000 0.442 330 R N 0.289 120.693 120.500 -0.160 0.000 2.119 330 R HA 0.072 4.409 4.340 -0.005 0.000 0.222 330 R C 2.135 178.250 176.300 -0.308 0.000 1.088 330 R CA 1.125 57.110 56.100 -0.191 0.000 0.984 330 R CB -0.748 29.490 30.300 -0.103 0.000 0.884 330 R HN 0.207 nan 8.270 nan 0.000 0.447 331 A N 1.054 123.645 122.820 -0.381 0.000 1.930 331 A HA -0.031 4.286 4.320 -0.005 0.000 0.217 331 A C 2.296 179.722 177.584 -0.263 0.000 1.175 331 A CA 0.868 52.678 52.037 -0.378 0.000 0.627 331 A CB -0.439 18.266 19.000 -0.493 0.000 0.815 331 A HN 0.167 nan 8.150 nan 0.000 0.443 332 L N -0.852 120.244 121.223 -0.212 0.000 2.093 332 L HA -0.152 4.185 4.340 -0.005 0.000 0.208 332 L C 3.082 179.873 176.870 -0.132 0.000 1.085 332 L CA 0.967 55.733 54.840 -0.123 0.000 0.755 332 L CB -0.516 41.496 42.059 -0.077 0.000 0.904 332 L HN 0.432 nan 8.230 nan 0.000 0.435 333 A N 0.190 122.883 122.820 -0.212 0.000 1.898 333 A HA -0.186 4.131 4.320 -0.005 0.000 0.216 333 A C 2.037 179.291 177.584 -0.551 0.000 1.181 333 A CA 1.704 53.507 52.037 -0.390 0.000 0.620 333 A CB -0.502 18.179 19.000 -0.531 0.000 0.819 333 A HN 0.425 nan 8.150 nan 0.000 0.442 334 N N -0.237 118.143 118.700 -0.534 0.000 2.396 334 N HA -0.086 4.650 4.740 -0.005 0.000 0.180 334 N C 1.903 177.250 175.510 -0.272 0.000 1.028 334 N CA 1.238 53.913 53.050 -0.626 0.000 0.893 334 N CB -0.169 37.528 38.487 -1.318 0.000 0.967 334 N HN 0.489 nan 8.380 nan 0.000 0.440 335 S N 0.739 116.365 115.700 -0.124 0.000 2.383 335 S HA 0.082 4.549 4.470 -0.005 0.000 0.227 335 S C 1.955 176.588 174.600 0.054 0.000 1.026 335 S CA 0.458 58.707 58.200 0.082 0.000 0.981 335 S CB 0.004 63.232 63.200 0.047 0.000 0.818 335 S HN 0.196 nan 8.310 nan 0.000 0.472 336 L N 0.878 122.108 121.223 0.012 0.000 2.131 336 L HA 0.081 4.418 4.340 -0.005 0.000 0.206 336 L C 2.992 179.917 176.870 0.092 0.000 1.087 336 L CA 0.972 55.856 54.840 0.073 0.000 0.767 336 L CB -0.759 41.387 42.059 0.145 0.000 0.917 336 L HN 0.385 nan 8.230 nan 0.000 0.441 337 A N 0.419 123.252 122.820 0.023 0.000 1.883 337 A HA -0.281 4.036 4.320 -0.005 0.000 0.217 337 A C 2.328 179.967 177.584 0.090 0.000 1.186 337 A CA 1.855 53.919 52.037 0.045 0.000 0.624 337 A CB -1.246 17.686 19.000 -0.114 0.000 0.822 337 A HN 0.711 nan 8.150 nan 0.000 0.444 338 C N -1.486 117.883 119.300 0.114 0.000 2.525 338 C HA 0.224 4.681 4.460 -0.005 0.000 0.279 338 C C 1.620 176.673 174.990 0.105 0.000 1.437 338 C CA 0.560 59.664 59.018 0.144 0.000 1.704 338 C CB -1.742 26.111 27.740 0.187 0.000 1.672 338 C HN 0.624 nan 8.230 nan 0.000 0.582 339 Q N -0.028 119.828 119.800 0.092 0.000 2.164 339 Q HA 0.274 4.611 4.340 -0.005 0.000 0.226 339 Q C 1.500 177.545 176.000 0.074 0.000 0.813 339 Q CA 0.462 56.309 55.803 0.074 0.000 0.978 339 Q CB 0.852 29.627 28.738 0.062 0.000 1.149 339 Q HN 0.720 nan 8.270 nan 0.000 0.489 340 G N 2.254 111.108 108.800 0.089 0.000 2.160 340 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.251 340 G HA3 -0.309 3.648 3.960 -0.005 0.000 0.251 340 G C 0.383 175.329 174.900 0.077 0.000 1.008 340 G CA 0.570 45.720 45.100 0.084 0.000 0.724 340 G HN 0.264 nan 8.290 nan 0.000 0.514 341 K N -0.800 119.656 120.400 0.092 0.000 2.514 341 K HA 0.287 4.603 4.320 -0.005 0.000 0.207 341 K C -0.047 176.620 176.600 0.112 0.000 1.035 341 K CA -0.572 55.761 56.287 0.076 0.000 1.113 341 K CB 0.710 33.247 32.500 0.062 0.000 0.846 341 K HN 0.383 nan 8.250 nan 0.000 0.491 342 Y N 1.183 121.478 120.300 -0.008 0.000 2.323 342 Y HA 0.311 4.860 4.550 -0.002 0.000 0.331 342 Y C -0.488 175.396 175.900 -0.027 0.000 1.092 342 Y CA -0.394 57.694 58.100 -0.021 0.000 1.150 342 Y CB 1.746 40.189 38.460 -0.029 0.000 1.200 342 Y HN -0.134 nan 8.280 nan 0.000 0.472 343 T N 8.921 122.983 114.554 -0.819 0.000 3.186 343 T HA 0.382 4.729 4.350 -0.005 0.000 0.320 343 T C -2.992 171.244 174.700 -0.773 0.000 0.955 343 T CA -1.521 60.185 62.100 -0.656 0.000 1.030 343 T CB 0.357 69.055 68.868 -0.285 0.000 1.013 343 T HN 0.593 nan 8.240 nan 0.000 0.454 344 P HA 0.151 nan 4.420 nan 0.000 0.266 344 P C 0.547 177.724 177.300 -0.204 0.000 1.193 344 P CA -0.105 62.759 63.100 -0.394 0.000 0.770 344 P CB 1.099 32.688 31.700 -0.184 0.000 0.836 345 S N 1.587 117.221 115.700 -0.110 0.000 2.694 345 S HA 0.364 4.831 4.470 -0.005 0.000 0.225 345 S C 1.322 175.900 174.600 -0.036 0.000 1.012 345 S CA 0.675 58.835 58.200 -0.067 0.000 0.896 345 S CB -0.285 62.889 63.200 -0.043 0.000 0.838 345 S HN 0.644 nan 8.310 nan 0.000 0.604 346 G N 0.239 109.030 108.800 -0.015 0.000 4.386 346 G HA2 0.090 4.047 3.960 -0.005 0.000 0.219 346 G HA3 0.090 4.047 3.960 -0.005 0.000 0.219 346 G C -0.009 174.895 174.900 0.007 0.000 0.758 346 G CA -0.032 45.066 45.100 -0.004 0.000 0.861 346 G HN 0.516 nan 8.290 nan 0.000 0.642 347 Q N 0.068 119.876 119.800 0.013 0.000 2.226 347 Q HA 0.586 4.923 4.340 -0.005 0.000 0.171 347 Q C 0.759 176.776 176.000 0.028 0.000 1.077 347 Q CA 0.321 56.136 55.803 0.020 0.000 1.135 347 Q CB 0.750 29.501 28.738 0.021 0.000 1.413 347 Q HN 1.581 nan 8.270 nan 0.000 0.589 348 A N 0.016 122.853 122.820 0.030 0.000 1.758 348 A HA -0.084 4.233 4.320 -0.005 0.000 0.226 348 A C 0.411 178.012 177.584 0.029 0.000 1.327 348 A CA 0.321 52.377 52.037 0.032 0.000 0.681 348 A CB -2.206 16.817 19.000 0.038 0.000 1.173 348 A HN 0.914 nan 8.150 nan 0.000 0.234 349 G N 1.067 109.884 108.800 0.027 0.000 2.504 349 G HA2 0.494 4.450 3.960 -0.005 0.000 0.291 349 G HA3 0.494 4.450 3.960 -0.005 0.000 0.291 349 G C 1.521 176.435 174.900 0.023 0.000 1.345 349 G CA 0.618 45.732 45.100 0.024 0.000 1.090 349 G HN 2.335 nan 8.290 nan 0.000 0.591 350 A N -0.928 121.904 122.820 0.020 0.000 2.076 350 A HA 0.133 4.450 4.320 -0.005 0.000 0.220 350 A C 2.715 180.311 177.584 0.020 0.000 1.160 350 A CA 2.409 54.457 52.037 0.018 0.000 0.653 350 A CB -0.753 18.256 19.000 0.015 0.000 0.801 350 A HN 1.349 nan 8.150 nan 0.000 0.455 351 A N -0.129 122.705 122.820 0.023 0.000 1.902 351 A HA 0.162 4.479 4.320 -0.005 0.000 0.217 351 A C 2.304 179.901 177.584 0.023 0.000 1.181 351 A CA 1.814 53.866 52.037 0.025 0.000 0.623 351 A CB -0.793 18.227 19.000 0.033 0.000 0.818 351 A HN 1.130 nan 8.150 nan 0.000 0.443 352 A N -1.445 121.389 122.820 0.024 0.000 2.238 352 A HA 0.261 4.578 4.320 -0.005 0.000 0.208 352 A C 1.943 179.537 177.584 0.016 0.000 1.177 352 A CA 1.380 53.428 52.037 0.018 0.000 0.804 352 A CB -0.361 18.652 19.000 0.022 0.000 0.823 352 A HN 0.482 nan 8.150 nan 0.000 0.482 353 S N -0.858 114.854 115.700 0.019 0.000 2.578 353 S HA 0.153 4.620 4.470 -0.005 0.000 0.228 353 S C 0.313 174.925 174.600 0.020 0.000 1.022 353 S CA -0.356 57.856 58.200 0.021 0.000 0.967 353 S CB -0.006 63.207 63.200 0.022 0.000 0.914 353 S HN 0.618 nan 8.310 nan 0.000 0.515 354 E N 2.028 122.240 120.200 0.020 0.000 2.354 354 E HA 0.177 4.523 4.350 -0.005 0.000 0.269 354 E C -0.443 176.176 176.600 0.031 0.000 1.036 354 E CA -0.164 56.251 56.400 0.025 0.000 0.876 354 E CB 1.073 30.786 29.700 0.022 0.000 1.009 354 E HN 0.207 nan 8.360 nan 0.000 0.416 355 S N 2.738 118.469 115.700 0.052 0.000 2.516 355 S HA 0.054 4.520 4.470 -0.005 0.000 0.282 355 S C 0.596 175.242 174.600 0.077 0.000 1.286 355 S CA -0.392 57.860 58.200 0.086 0.000 1.066 355 S CB 0.140 63.430 63.200 0.150 0.000 0.884 355 S HN 0.444 nan 8.310 nan 0.000 0.491 356 L N 5.497 126.750 121.223 0.050 0.000 2.741 356 L HA 0.346 4.683 4.340 -0.005 0.000 0.237 356 L C 0.411 177.262 176.870 -0.032 0.000 1.178 356 L CA -0.376 54.456 54.840 -0.013 0.000 0.973 356 L CB -0.346 41.672 42.059 -0.068 0.000 1.255 356 L HN 0.648 nan 8.230 nan 0.000 0.498 357 F N 2.373 122.259 119.950 -0.106 0.000 2.578 357 F HA 0.277 4.809 4.527 0.008 0.000 0.376 357 F C 0.100 175.791 175.800 -0.181 0.000 1.085 357 F CA 0.151 58.040 58.000 -0.185 0.000 1.260 357 F CB 0.377 39.184 39.000 -0.323 0.000 1.095 357 F HN -0.127 nan 8.300 nan 0.000 0.573 358 I N 5.670 125.613 120.570 -1.046 0.000 2.503 358 I HA 0.116 4.283 4.170 -0.005 0.000 0.282 358 I C -0.392 175.175 176.117 -0.917 0.000 1.059 358 I CA -0.684 60.166 61.300 -0.750 0.000 1.081 358 I CB 1.570 39.401 38.000 -0.282 0.000 1.210 358 I HN 0.458 nan 8.210 nan 0.000 0.450 359 S N 5.783 120.968 115.700 -0.860 0.000 2.593 359 S HA -0.015 4.452 4.470 -0.005 0.000 0.300 359 S C 0.611 175.090 174.600 -0.202 0.000 1.267 359 S CA 0.167 58.099 58.200 -0.446 0.000 1.065 359 S CB -0.194 62.931 63.200 -0.124 0.000 0.807 359 S HN 0.812 nan 8.310 nan 0.000 0.499 360 N N 2.080 120.718 118.700 -0.105 0.000 2.642 360 N HA -0.237 4.500 4.740 -0.005 0.000 0.269 360 N C -0.292 175.211 175.510 -0.011 0.000 1.073 360 N CA 0.240 53.272 53.050 -0.030 0.000 0.748 360 N CB -0.964 37.510 38.487 -0.023 0.000 0.894 360 N HN 0.765 nan 8.380 nan 0.000 0.548 361 H N 0.488 119.499 119.070 -0.099 0.000 2.764 361 H HA 0.389 4.906 4.556 -0.065 0.000 0.341 361 H C -0.005 175.344 175.328 0.035 0.000 1.072 361 H CA 0.351 56.372 56.048 -0.046 0.000 1.444 361 H CB 0.829 30.570 29.762 -0.037 0.000 1.458 361 H HN 0.492 nan 8.280 nan 0.000 0.572 362 A N 5.824 128.415 122.820 -0.382 0.000 2.408 362 A HA 0.497 4.814 4.320 -0.005 0.000 0.295 362 A C -1.795 175.621 177.584 -0.280 0.000 1.040 362 A CA -0.612 51.262 52.037 -0.273 0.000 0.707 362 A CB 0.836 19.723 19.000 -0.189 0.000 1.235 362 A HN 0.752 nan 8.150 nan 0.000 0.418 363 Y N 0.000 120.098 120.300 -0.337 0.000 2.660 363 Y HA 0.000 4.575 4.550 0.042 0.000 0.201 363 Y CA 0.000 57.942 58.100 -0.263 0.000 1.940 363 Y CB 0.000 38.328 38.460 -0.221 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758