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 1zaj_1_D DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGA DATA SEQUENCE AASESLFISN 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 0.000 177.155 177.300 -0.241 0.000 1.155 1 P CA 0.000 63.004 63.100 -0.160 0.000 0.800 1 P CB 0.000 31.600 31.700 -0.166 0.000 0.726 2 H N -0.033 119.001 119.070 -0.060 0.000 2.437 2 H HA 0.501 5.059 4.556 0.005 0.000 0.338 2 H C 0.232 175.316 175.328 -0.406 0.000 1.495 2 H CA -0.087 55.837 56.048 -0.206 0.000 1.453 2 H CB 0.960 30.582 29.762 -0.234 0.000 1.707 2 H HN -0.047 nan 8.280 nan 0.000 0.655 3 S N 0.541 116.071 115.700 -0.282 0.000 2.499 3 S HA 0.156 4.629 4.470 0.005 0.000 0.279 3 S C -0.652 173.605 174.600 -0.572 0.000 1.219 3 S CA -0.578 57.412 58.200 -0.351 0.000 1.062 3 S CB -0.030 63.068 63.200 -0.170 0.000 0.978 3 S HN 0.494 nan 8.310 nan 0.000 0.489 4 H N 4.015 123.020 119.070 -0.109 0.000 2.380 4 H HA 0.279 4.837 4.556 0.004 0.000 0.231 4 H C -2.446 172.816 175.328 -0.110 0.000 1.415 4 H CA -1.629 54.366 56.048 -0.089 0.000 1.433 4 H CB -0.115 29.600 29.762 -0.079 0.000 1.544 4 H HN 0.520 nan 8.280 nan 0.000 0.503 5 P HA -0.136 nan 4.420 nan 0.000 0.247 5 P C 0.929 178.214 177.300 -0.024 0.000 1.103 5 P CA 0.387 63.462 63.100 -0.042 0.000 0.797 5 P CB 0.412 32.089 31.700 -0.039 0.000 0.710 6 A N 4.097 126.900 122.820 -0.028 0.000 1.968 6 A HA 0.032 4.355 4.320 0.005 0.000 0.217 6 A C 0.788 178.362 177.584 -0.016 0.000 1.169 6 A CA 1.074 53.113 52.037 0.002 0.000 0.638 6 A CB -0.126 18.903 19.000 0.049 0.000 0.812 6 A HN 0.502 nan 8.150 nan 0.000 0.446 7 L N -0.547 120.646 121.223 -0.051 0.000 2.388 7 L HA 0.414 4.757 4.340 0.005 0.000 0.264 7 L C 0.243 177.051 176.870 -0.103 0.000 0.998 7 L CA -0.801 53.986 54.840 -0.088 0.000 0.817 7 L CB 2.331 44.297 42.059 -0.155 0.000 1.338 7 L HN 0.233 nan 8.230 nan 0.000 0.414 8 T N -2.444 112.055 114.554 -0.092 0.000 2.847 8 T HA 0.351 4.704 4.350 0.005 0.000 0.279 8 T C -2.122 172.511 174.700 -0.111 0.000 0.984 8 T CA -1.732 60.319 62.100 -0.081 0.000 0.988 8 T CB 1.583 70.419 68.868 -0.054 0.000 1.040 8 T HN 0.297 nan 8.240 nan 0.000 0.528 9 P HA -0.024 nan 4.420 nan 0.000 0.217 9 P C 1.178 178.431 177.300 -0.078 0.000 1.150 9 P CA 0.927 63.974 63.100 -0.089 0.000 0.832 9 P CB 0.056 31.723 31.700 -0.054 0.000 0.787 10 E N -0.417 119.749 120.200 -0.056 0.000 2.077 10 E HA -0.184 4.168 4.350 0.005 0.000 0.193 10 E C 2.147 178.722 176.600 -0.042 0.000 0.989 10 E CA 1.209 57.587 56.400 -0.038 0.000 0.800 10 E CB -0.810 28.874 29.700 -0.026 0.000 0.746 10 E HN 0.378 nan 8.360 nan 0.000 0.452 11 Q N 0.479 120.243 119.800 -0.060 0.000 2.084 11 Q HA -0.119 4.224 4.340 0.005 0.000 0.202 11 Q C 2.038 177.987 176.000 -0.085 0.000 0.978 11 Q CA 1.205 56.974 55.803 -0.057 0.000 0.844 11 Q CB -0.119 28.580 28.738 -0.065 0.000 0.898 11 Q HN 0.184 nan 8.270 nan 0.000 0.426 12 K N 0.948 121.230 120.400 -0.196 0.000 2.032 12 K HA -0.186 4.136 4.320 0.005 0.000 0.209 12 K C 2.103 178.696 176.600 -0.012 0.000 1.048 12 K CA 1.193 57.270 56.287 -0.350 0.000 0.927 12 K CB -0.127 31.992 32.500 -0.634 0.000 0.712 12 K HN 0.053 nan 8.250 nan 0.000 0.441 13 K N 1.571 121.968 120.400 -0.004 0.000 2.032 13 K HA -0.249 4.073 4.320 0.005 0.000 0.209 13 K C 2.155 178.797 176.600 0.070 0.000 1.048 13 K CA 1.817 58.133 56.287 0.049 0.000 0.927 13 K CB -0.006 32.502 32.500 0.014 0.000 0.712 13 K HN 0.167 nan 8.250 nan 0.000 0.441 14 E N 0.604 120.833 120.200 0.048 0.000 2.058 14 E HA -0.220 4.133 4.350 0.005 0.000 0.194 14 E C 2.110 178.766 176.600 0.092 0.000 0.997 14 E CA 1.383 57.817 56.400 0.056 0.000 0.801 14 E CB -0.110 29.613 29.700 0.038 0.000 0.746 14 E HN 0.343 nan 8.360 nan 0.000 0.450 15 L N 0.384 121.679 121.223 0.121 0.000 2.017 15 L HA -0.160 4.183 4.340 0.005 0.000 0.208 15 L C 2.865 179.851 176.870 0.193 0.000 1.073 15 L CA 1.276 56.214 54.840 0.163 0.000 0.745 15 L CB -0.543 41.650 42.059 0.224 0.000 0.894 15 L HN 0.196 nan 8.230 nan 0.000 0.432 16 S N -0.296 115.569 115.700 0.275 0.000 2.368 16 S HA -0.211 4.261 4.470 0.005 0.000 0.225 16 S C 1.668 176.443 174.600 0.292 0.000 1.030 16 S CA 1.644 60.018 58.200 0.291 0.000 0.999 16 S CB -0.231 63.160 63.200 0.318 0.000 0.844 16 S HN 0.382 nan 8.310 nan 0.000 0.459 17 D N 1.149 121.645 120.400 0.161 0.000 2.123 17 D HA -0.052 4.590 4.640 0.005 0.000 0.196 17 D C 1.865 178.229 176.300 0.108 0.000 0.992 17 D CA 1.136 55.198 54.000 0.103 0.000 0.833 17 D CB -0.381 40.450 40.800 0.051 0.000 0.954 17 D HN 0.474 nan 8.370 nan 0.000 0.455 18 I N 0.976 121.602 120.570 0.092 0.000 2.202 18 I HA -0.250 3.922 4.170 0.005 0.000 0.242 18 I C 2.494 178.612 176.117 0.001 0.000 1.091 18 I CA 1.028 62.360 61.300 0.054 0.000 1.368 18 I CB -0.245 37.798 38.000 0.072 0.000 1.058 18 I HN -0.075 nan 8.210 nan 0.000 0.410 19 A N 0.403 123.224 122.820 0.001 0.000 1.883 19 A HA -0.290 4.033 4.320 0.005 0.000 0.217 19 A C 2.078 179.564 177.584 -0.163 0.000 1.186 19 A CA 2.096 54.061 52.037 -0.119 0.000 0.624 19 A CB -1.175 17.740 19.000 -0.143 0.000 0.822 19 A HN 0.458 nan 8.150 nan 0.000 0.444 20 H N -1.253 117.777 119.070 -0.067 0.000 2.387 20 H HA -0.048 4.511 4.556 0.006 0.000 0.299 20 H C 2.218 177.501 175.328 -0.075 0.000 1.090 20 H CA 1.638 57.648 56.048 -0.062 0.000 1.332 20 H CB -0.093 29.648 29.762 -0.035 0.000 1.386 20 H HN 0.477 nan 8.280 nan 0.000 0.516 21 R N 0.483 121.010 120.500 0.045 0.000 2.073 21 R HA -0.111 4.232 4.340 0.005 0.000 0.234 21 R C 1.978 178.230 176.300 -0.080 0.000 1.134 21 R CA 1.542 57.637 56.100 -0.008 0.000 0.952 21 R CB -0.230 30.069 30.300 -0.002 0.000 0.850 21 R HN 0.303 nan 8.270 nan 0.000 0.433 22 I N 0.564 121.040 120.570 -0.157 0.000 2.226 22 I HA -0.199 3.973 4.170 0.005 0.000 0.245 22 I C 1.540 177.507 176.117 -0.250 0.000 1.100 22 I CA 1.097 62.237 61.300 -0.265 0.000 1.374 22 I CB 0.004 37.721 38.000 -0.472 0.000 1.057 22 I HN 0.122 nan 8.210 nan 0.000 0.413 23 V N -1.353 118.433 119.914 -0.213 0.000 3.039 23 V HA 0.551 4.674 4.120 0.005 0.000 0.369 23 V C 0.820 176.847 176.094 -0.111 0.000 1.344 23 V CA -0.816 61.368 62.300 -0.194 0.000 1.270 23 V CB -1.090 30.609 31.823 -0.206 0.000 1.284 23 V HN 0.164 nan 8.190 nan 0.000 0.518 24 A N 1.428 124.201 122.820 -0.078 0.000 2.507 24 A HA 0.490 4.813 4.320 0.005 0.000 0.235 24 A C -1.958 175.609 177.584 -0.027 0.000 1.070 24 A CA -0.803 51.217 52.037 -0.029 0.000 0.768 24 A CB -0.635 18.354 19.000 -0.019 0.000 1.011 24 A HN 0.498 nan 8.150 nan 0.000 0.502 25 P HA 0.124 nan 4.420 nan 0.000 0.259 25 P C 1.037 178.342 177.300 0.009 0.000 1.163 25 P CA 2.250 65.354 63.100 0.007 0.000 0.760 25 P CB 0.252 31.960 31.700 0.014 0.000 0.762 26 G N 2.066 110.880 108.800 0.024 0.000 2.184 26 G HA2 -0.272 3.691 3.960 0.005 0.000 0.264 26 G HA3 -0.272 3.691 3.960 0.005 0.000 0.264 26 G C 0.016 174.943 174.900 0.046 0.000 0.975 26 G CA 0.005 45.132 45.100 0.044 0.000 0.642 26 G HN 0.543 nan 8.290 nan 0.000 0.536 27 K N 0.166 120.557 120.400 -0.015 0.000 2.156 27 K HA 0.661 4.984 4.320 0.005 0.000 0.254 27 K C 0.493 176.918 176.600 -0.292 0.000 0.950 27 K CA -0.156 56.081 56.287 -0.085 0.000 0.849 27 K CB 2.045 34.484 32.500 -0.101 0.000 1.100 27 K HN 0.338 nan 8.250 nan 0.000 0.434 28 G N 1.268 109.727 108.800 -0.568 0.000 3.022 28 G HA2 0.654 4.616 3.960 0.005 0.000 0.284 28 G HA3 0.654 4.616 3.960 0.005 0.000 0.284 28 G C -1.158 173.180 174.900 -0.936 0.000 1.375 28 G CA -0.813 43.394 45.100 -1.489 0.000 0.902 28 G HN 0.448 nan 8.290 nan 0.000 0.538 29 I N 0.167 120.184 120.570 -0.922 0.000 2.441 29 I HA 0.359 4.532 4.170 0.005 0.000 0.295 29 I C -0.946 175.155 176.117 -0.027 0.000 0.994 29 I CA -0.815 60.300 61.300 -0.310 0.000 1.144 29 I CB 2.151 40.029 38.000 -0.202 0.000 1.314 29 I HN 0.266 nan 8.210 nan 0.000 0.445 30 L N 6.519 127.797 121.223 0.091 0.000 2.255 30 L HA 0.612 4.955 4.340 0.005 0.000 0.289 30 L C 0.025 176.959 176.870 0.106 0.000 1.046 30 L CA -0.162 54.779 54.840 0.167 0.000 0.816 30 L CB 0.873 43.025 42.059 0.155 0.000 1.197 30 L HN 0.666 nan 8.230 nan 0.000 0.427 31 A N 4.943 127.840 122.820 0.129 0.000 2.478 31 A HA 0.701 5.024 4.320 0.005 0.000 0.327 31 A C 0.565 178.176 177.584 0.045 0.000 1.431 31 A CA 0.119 52.212 52.037 0.094 0.000 1.014 31 A CB 0.022 19.099 19.000 0.128 0.000 1.143 31 A HN 1.060 nan 8.150 nan 0.000 0.532 32 A N 2.758 125.572 122.820 -0.011 0.000 2.701 32 A HA 0.334 4.656 4.320 0.005 0.000 0.297 32 A C 0.536 178.105 177.584 -0.026 0.000 1.197 32 A CA 0.182 52.185 52.037 -0.056 0.000 0.963 32 A CB -0.092 18.804 19.000 -0.174 0.000 1.175 32 A HN 0.722 nan 8.150 nan 0.000 0.531 33 D N -0.098 120.308 120.400 0.010 0.000 2.538 33 D HA 0.071 4.713 4.640 0.005 0.000 0.234 33 D C -0.513 175.798 176.300 0.018 0.000 1.191 33 D CA -0.122 53.912 54.000 0.056 0.000 0.828 33 D CB -0.086 40.746 40.800 0.054 0.000 0.981 33 D HN 0.331 nan 8.370 nan 0.000 0.490 34 E N 0.905 121.079 120.200 -0.042 0.000 2.376 34 E HA 0.145 4.498 4.350 0.005 0.000 0.266 34 E C 0.551 176.916 176.600 -0.390 0.000 1.009 34 E CA -0.172 56.144 56.400 -0.140 0.000 0.902 34 E CB 0.801 30.454 29.700 -0.079 0.000 0.972 34 E HN 0.294 nan 8.360 nan 0.000 0.439 35 S N 1.680 117.022 115.700 -0.597 0.000 2.624 35 S HA 0.083 4.555 4.470 0.005 0.000 0.263 35 S C 1.095 175.275 174.600 -0.699 0.000 1.287 35 S CA -0.406 57.041 58.200 -1.254 0.000 0.990 35 S CB 1.139 63.828 63.200 -0.851 0.000 0.950 35 S HN 0.514 nan 8.310 nan 0.000 0.561 36 T N 1.769 115.940 114.554 -0.638 0.000 2.649 36 T HA -0.146 4.207 4.350 0.005 0.000 0.268 36 T C 1.909 176.519 174.700 -0.149 0.000 1.036 36 T CA 2.115 64.088 62.100 -0.212 0.000 1.157 36 T CB -1.238 67.604 68.868 -0.043 0.000 0.861 36 T HN 0.900 nan 8.240 nan 0.000 0.445 37 G N 0.234 108.939 108.800 -0.158 0.000 2.430 37 G HA2 -0.082 3.881 3.960 0.005 0.000 0.216 37 G HA3 -0.082 3.881 3.960 0.005 0.000 0.216 37 G C 1.821 176.654 174.900 -0.112 0.000 1.146 37 G CA 0.837 45.869 45.100 -0.113 0.000 0.793 37 G HN 0.530 nan 8.290 nan 0.000 0.537 38 S N 0.203 115.816 115.700 -0.144 0.000 2.406 38 S HA 0.087 4.559 4.470 0.005 0.000 0.224 38 S C 2.083 176.624 174.600 -0.098 0.000 1.030 38 S CA 0.011 58.140 58.200 -0.118 0.000 0.958 38 S CB -0.003 63.117 63.200 -0.133 0.000 0.811 38 S HN 0.220 nan 8.310 nan 0.000 0.489 39 I N 2.501 123.004 120.570 -0.111 0.000 2.353 39 I HA -0.018 4.155 4.170 0.005 0.000 0.248 39 I C 2.420 178.512 176.117 -0.042 0.000 1.119 39 I CA 0.841 62.105 61.300 -0.059 0.000 1.417 39 I CB -1.323 36.652 38.000 -0.041 0.000 1.078 39 I HN 0.212 nan 8.210 nan 0.000 0.421 40 A N 0.923 123.713 122.820 -0.050 0.000 1.948 40 A HA -0.256 4.067 4.320 0.005 0.000 0.220 40 A C 2.280 179.838 177.584 -0.042 0.000 1.177 40 A CA 1.805 53.821 52.037 -0.036 0.000 0.636 40 A CB -0.542 18.433 19.000 -0.042 0.000 0.815 40 A HN 0.455 nan 8.150 nan 0.000 0.449 41 K N -1.067 119.301 120.400 -0.053 0.000 2.148 41 K HA -0.049 4.274 4.320 0.005 0.000 0.204 41 K C 2.143 178.713 176.600 -0.050 0.000 1.050 41 K CA 0.840 57.095 56.287 -0.053 0.000 0.942 41 K CB -0.105 32.359 32.500 -0.058 0.000 0.724 41 K HN 0.272 nan 8.250 nan 0.000 0.446 42 R N 0.815 121.284 120.500 -0.051 0.000 2.115 42 R HA 0.015 4.358 4.340 0.005 0.000 0.226 42 R C 2.183 178.442 176.300 -0.068 0.000 1.100 42 R CA 0.832 56.898 56.100 -0.057 0.000 0.980 42 R CB -0.378 29.887 30.300 -0.059 0.000 0.875 42 R HN 0.244 nan 8.270 nan 0.000 0.445 43 L N 0.793 121.984 121.223 -0.054 0.000 2.291 43 L HA -0.086 4.256 4.340 0.005 0.000 0.214 43 L C 2.158 178.985 176.870 -0.072 0.000 1.120 43 L CA 0.789 55.599 54.840 -0.049 0.000 0.799 43 L CB -0.238 41.819 42.059 -0.002 0.000 0.925 43 L HN 0.039 nan 8.230 nan 0.000 0.446 44 Q N -0.327 119.437 119.800 -0.060 0.000 2.389 44 Q HA -0.038 4.305 4.340 0.005 0.000 0.204 44 Q C 2.296 178.259 176.000 -0.061 0.000 0.944 44 Q CA 1.213 56.980 55.803 -0.060 0.000 0.908 44 Q CB 0.044 28.753 28.738 -0.049 0.000 1.002 44 Q HN 0.547 nan 8.270 nan 0.000 0.493 45 S N 0.146 115.811 115.700 -0.059 0.000 2.607 45 S HA 0.037 4.510 4.470 0.005 0.000 0.224 45 S C 1.390 175.953 174.600 -0.062 0.000 0.969 45 S CA 0.088 58.258 58.200 -0.050 0.000 0.927 45 S CB -0.426 62.751 63.200 -0.039 0.000 0.772 45 S HN 0.481 nan 8.310 nan 0.000 0.533 46 I N -4.060 116.455 120.570 -0.092 0.000 3.597 46 I HA 0.590 4.763 4.170 0.005 0.000 0.323 46 I C 0.836 176.856 176.117 -0.162 0.000 1.535 46 I CA -0.426 60.796 61.300 -0.129 0.000 1.028 46 I CB -0.032 37.865 38.000 -0.171 0.000 1.354 46 I HN 0.133 nan 8.210 nan 0.000 0.544 47 G N 1.838 110.566 108.800 -0.120 0.000 2.269 47 G HA2 -0.266 3.697 3.960 0.005 0.000 0.277 47 G HA3 -0.266 3.697 3.960 0.005 0.000 0.277 47 G C 0.140 174.954 174.900 -0.143 0.000 1.008 47 G CA 1.007 46.038 45.100 -0.115 0.000 0.774 47 G HN 0.537 nan 8.290 nan 0.000 0.511 48 T N 0.118 114.573 114.554 -0.166 0.000 2.799 48 T HA 0.462 4.815 4.350 0.005 0.000 0.286 48 T C 0.312 174.959 174.700 -0.089 0.000 0.973 48 T CA -0.381 61.613 62.100 -0.177 0.000 1.035 48 T CB 2.049 70.750 68.868 -0.278 0.000 0.932 48 T HN 0.424 nan 8.240 nan 0.000 0.469 49 E N 2.249 122.411 120.200 -0.063 0.000 2.398 49 E HA 0.010 4.363 4.350 0.005 0.000 0.263 49 E C 0.059 176.662 176.600 0.006 0.000 1.046 49 E CA -0.402 55.981 56.400 -0.028 0.000 0.908 49 E CB 0.412 30.099 29.700 -0.022 0.000 0.963 49 E HN 0.478 nan 8.360 nan 0.000 0.431 50 N N 2.863 121.569 118.700 0.010 0.000 2.807 50 N HA 0.043 4.786 4.740 0.005 0.000 0.259 50 N C -1.385 174.153 175.510 0.047 0.000 1.149 50 N CA -0.140 52.929 53.050 0.032 0.000 1.042 50 N CB 0.289 38.782 38.487 0.011 0.000 1.367 50 N HN 0.412 nan 8.380 nan 0.000 0.516 51 T N -1.183 113.415 114.554 0.073 0.000 2.932 51 T HA 0.276 4.629 4.350 0.005 0.000 0.289 51 T C 0.963 175.731 174.700 0.112 0.000 1.039 51 T CA -0.837 61.310 62.100 0.078 0.000 1.024 51 T CB 1.695 70.605 68.868 0.069 0.000 1.090 51 T HN 0.395 nan 8.240 nan 0.000 0.496 52 E N 0.214 120.479 120.200 0.109 0.000 2.085 52 E HA -0.253 4.099 4.350 0.005 0.000 0.194 52 E C 1.738 178.434 176.600 0.161 0.000 0.994 52 E CA 1.596 58.076 56.400 0.134 0.000 0.801 52 E CB -0.024 29.747 29.700 0.118 0.000 0.743 52 E HN 0.777 nan 8.360 nan 0.000 0.453 53 E N 0.881 121.170 120.200 0.148 0.000 2.077 53 E HA -0.180 4.173 4.350 0.005 0.000 0.193 53 E C 1.716 178.467 176.600 0.250 0.000 0.989 53 E CA 1.589 58.095 56.400 0.178 0.000 0.800 53 E CB -0.234 29.546 29.700 0.133 0.000 0.746 53 E HN 0.260 nan 8.360 nan 0.000 0.452 54 N N 0.314 119.157 118.700 0.238 0.000 2.188 54 N HA -0.096 4.647 4.740 0.005 0.000 0.184 54 N C 1.813 177.551 175.510 0.382 0.000 1.018 54 N CA 1.057 54.316 53.050 0.348 0.000 0.858 54 N CB -0.192 38.462 38.487 0.280 0.000 0.989 54 N HN 0.220 nan 8.380 nan 0.000 0.426 55 R N 0.811 121.475 120.500 0.273 0.000 2.075 55 R HA -0.005 4.337 4.340 0.005 0.000 0.232 55 R C 2.321 178.756 176.300 0.226 0.000 1.126 55 R CA 0.733 56.979 56.100 0.243 0.000 0.963 55 R CB -0.225 30.190 30.300 0.192 0.000 0.858 55 R HN 0.215 nan 8.270 nan 0.000 0.435 56 R N 0.348 121.000 120.500 0.254 0.000 2.080 56 R HA -0.177 4.165 4.340 0.005 0.000 0.236 56 R C 2.134 178.587 176.300 0.254 0.000 1.137 56 R CA 1.676 57.955 56.100 0.298 0.000 0.943 56 R CB -0.387 30.086 30.300 0.289 0.000 0.846 56 R HN 0.144 nan 8.270 nan 0.000 0.431 57 F N 0.435 120.465 119.950 0.133 0.000 2.126 57 F HA -0.287 4.238 4.527 -0.003 0.000 0.299 57 F C 2.147 177.855 175.800 -0.153 0.000 1.096 57 F CA 1.807 59.841 58.000 0.058 0.000 1.255 57 F CB -0.566 38.523 39.000 0.147 0.000 0.997 57 F HN 0.126 nan 8.300 nan 0.000 0.479 58 Y N 1.045 121.199 120.300 -0.243 0.000 2.145 58 Y HA -0.199 4.351 4.550 -0.001 0.000 0.286 58 Y C 2.460 178.053 175.900 -0.512 0.000 1.145 58 Y CA 1.756 59.469 58.100 -0.644 0.000 1.148 58 Y CB -0.686 37.466 38.460 -0.514 0.000 0.981 58 Y HN -0.119 nan 8.280 nan 0.000 0.507 59 R N 0.518 120.710 120.500 -0.514 0.000 2.096 59 R HA -0.173 4.169 4.340 0.005 0.000 0.235 59 R C 2.431 178.240 176.300 -0.819 0.000 1.127 59 R CA 1.712 57.380 56.100 -0.721 0.000 0.968 59 R CB -0.917 29.015 30.300 -0.614 0.000 0.861 59 R HN 0.612 nan 8.270 nan 0.000 0.440 60 Q N 0.232 119.689 119.800 -0.571 0.000 2.084 60 Q HA -0.140 4.202 4.340 0.005 0.000 0.202 60 Q C 2.008 177.727 176.000 -0.467 0.000 0.978 60 Q CA 1.478 57.073 55.803 -0.347 0.000 0.844 60 Q CB -0.194 28.497 28.738 -0.079 0.000 0.898 60 Q HN 0.423 nan 8.270 nan 0.000 0.426 61 L N 0.316 121.151 121.223 -0.648 0.000 2.013 61 L HA -0.243 4.100 4.340 0.005 0.000 0.212 61 L C 2.169 178.743 176.870 -0.494 0.000 1.073 61 L CA 1.403 55.890 54.840 -0.589 0.000 0.753 61 L CB -0.188 41.457 42.059 -0.689 0.000 0.890 61 L HN 0.353 nan 8.230 nan 0.000 0.432 62 L N -0.756 120.053 121.223 -0.691 0.000 2.044 62 L HA -0.205 4.138 4.340 0.005 0.000 0.205 62 L C 2.496 179.060 176.870 -0.511 0.000 1.075 62 L CA 0.991 55.353 54.840 -0.797 0.000 0.747 62 L CB -0.511 40.937 42.059 -1.018 0.000 0.903 62 L HN 0.303 nan 8.230 nan 0.000 0.435 63 L N -0.368 120.583 121.223 -0.453 0.000 2.201 63 L HA -0.101 4.242 4.340 0.005 0.000 0.212 63 L C 1.941 178.740 176.870 -0.118 0.000 1.105 63 L CA 1.433 56.111 54.840 -0.270 0.000 0.775 63 L CB -0.883 40.957 42.059 -0.365 0.000 0.913 63 L HN 0.422 nan 8.230 nan 0.000 0.440 64 T N -2.513 111.963 114.554 -0.129 0.000 3.251 64 T HA 0.531 4.884 4.350 0.005 0.000 0.259 64 T C 0.533 175.218 174.700 -0.025 0.000 0.998 64 T CA -0.249 61.819 62.100 -0.054 0.000 0.905 64 T CB -0.029 68.804 68.868 -0.058 0.000 1.067 64 T HN 0.165 nan 8.240 nan 0.000 0.569 65 A N 2.180 125.014 122.820 0.022 0.000 2.366 65 A HA 0.479 4.802 4.320 0.005 0.000 0.249 65 A C 0.517 178.128 177.584 0.045 0.000 1.084 65 A CA -0.569 51.513 52.037 0.075 0.000 0.794 65 A CB -0.164 18.975 19.000 0.232 0.000 1.034 65 A HN 0.778 nan 8.150 nan 0.000 0.491 66 D N 0.251 120.670 120.400 0.031 0.000 2.370 66 D HA -0.018 4.625 4.640 0.005 0.000 0.235 66 D C 0.091 176.398 176.300 0.011 0.000 1.228 66 D CA 0.104 54.114 54.000 0.017 0.000 0.884 66 D CB 0.398 41.206 40.800 0.013 0.000 1.201 66 D HN 0.428 nan 8.370 nan 0.000 0.456 67 D N 0.113 120.518 120.400 0.008 0.000 2.357 67 D HA -0.158 4.485 4.640 0.005 0.000 0.216 67 D C 1.688 177.986 176.300 -0.003 0.000 0.973 67 D CA 0.681 54.684 54.000 0.005 0.000 0.912 67 D CB -0.112 40.691 40.800 0.006 0.000 0.900 67 D HN 0.460 nan 8.370 nan 0.000 0.501 68 R N 0.234 120.727 120.500 -0.012 0.000 2.193 68 R HA -0.086 4.257 4.340 0.005 0.000 0.229 68 R C 2.251 178.527 176.300 -0.040 0.000 1.110 68 R CA 0.760 56.846 56.100 -0.023 0.000 0.988 68 R CB -0.060 30.222 30.300 -0.030 0.000 0.871 68 R HN 0.251 nan 8.270 nan 0.000 0.458 69 V N -2.058 117.829 119.914 -0.046 0.000 3.129 69 V HA -0.017 4.106 4.120 0.005 0.000 0.259 69 V C 1.215 177.301 176.094 -0.013 0.000 1.116 69 V CA 1.080 63.342 62.300 -0.063 0.000 1.127 69 V CB -0.315 31.461 31.823 -0.078 0.000 0.742 69 V HN 0.069 nan 8.190 nan 0.000 0.474 70 N N 2.115 120.814 118.700 -0.001 0.000 2.061 70 N HA -0.094 4.649 4.740 0.005 0.000 0.193 70 N C -0.586 174.927 175.510 0.005 0.000 1.030 70 N CA 2.583 55.637 53.050 0.007 0.000 0.856 70 N CB -1.730 36.761 38.487 0.007 0.000 1.023 70 N HN 0.473 nan 8.380 nan 0.000 0.424 71 P HA 0.115 nan 4.420 nan 0.000 0.229 71 P C 0.583 177.890 177.300 0.013 0.000 1.160 71 P CA 0.676 63.779 63.100 0.005 0.000 0.777 71 P CB 0.149 31.852 31.700 0.005 0.000 0.814 72 C N -1.375 117.937 119.300 0.019 0.000 2.504 72 C HA 0.163 4.626 4.460 0.005 0.000 0.279 72 C C 1.083 176.125 174.990 0.086 0.000 1.358 72 C CA 0.010 59.066 59.018 0.064 0.000 1.747 72 C CB -0.594 27.168 27.740 0.035 0.000 2.037 72 C HN 0.093 nan 8.230 nan 0.000 0.503 73 I N 2.195 122.790 120.570 0.041 0.000 2.306 73 I HA 0.252 4.425 4.170 0.005 0.000 0.288 73 I C 1.355 177.454 176.117 -0.030 0.000 1.036 73 I CA 0.227 61.539 61.300 0.020 0.000 1.221 73 I CB 0.250 38.294 38.000 0.074 0.000 1.385 73 I HN 0.270 nan 8.210 nan 0.000 0.472 74 G N 4.684 113.421 108.800 -0.105 0.000 2.603 74 G HA2 0.334 4.297 3.960 0.005 0.000 0.214 74 G HA3 0.334 4.297 3.960 0.005 0.000 0.214 74 G C 0.624 175.466 174.900 -0.097 0.000 1.140 74 G CA 0.377 45.410 45.100 -0.113 0.000 0.800 74 G HN 0.729 nan 8.290 nan 0.000 0.533 75 G N -1.623 107.130 108.800 -0.079 0.000 2.646 75 G HA2 0.482 4.444 3.960 0.005 0.000 0.291 75 G HA3 0.482 4.444 3.960 0.005 0.000 0.291 75 G C -2.162 172.822 174.900 0.139 0.000 1.445 75 G CA -0.394 44.738 45.100 0.053 0.000 0.814 75 G HN 0.388 nan 8.290 nan 0.000 0.495 76 V N 1.183 121.244 119.914 0.244 0.000 2.569 76 V HA 0.438 4.561 4.120 0.005 0.000 0.301 76 V C -0.230 175.905 176.094 0.069 0.000 1.044 76 V CA -0.560 61.811 62.300 0.119 0.000 0.874 76 V CB 1.545 33.374 31.823 0.010 0.000 1.002 76 V HN 0.680 nan 8.190 nan 0.000 0.424 77 I N 5.765 126.365 120.570 0.050 0.000 2.365 77 I HA 0.487 4.660 4.170 0.005 0.000 0.291 77 I C -0.406 175.654 176.117 -0.094 0.000 1.004 77 I CA -0.198 61.060 61.300 -0.070 0.000 1.311 77 I CB 1.039 39.056 38.000 0.029 0.000 1.401 77 I HN 0.351 nan 8.210 nan 0.000 0.491 78 L N 5.141 126.272 121.223 -0.153 0.000 2.301 78 L HA 0.540 4.883 4.340 0.005 0.000 0.264 78 L C -0.561 176.293 176.870 -0.026 0.000 1.016 78 L CA -0.812 53.969 54.840 -0.099 0.000 0.821 78 L CB 2.095 44.063 42.059 -0.152 0.000 1.346 78 L HN 0.387 nan 8.230 nan 0.000 0.429 79 F N -0.351 119.543 119.950 -0.093 0.000 2.378 79 F HA 0.255 4.794 4.527 0.021 0.000 0.325 79 F C 1.443 177.255 175.800 0.019 0.000 1.097 79 F CA -0.055 57.928 58.000 -0.028 0.000 1.079 79 F CB 0.861 39.869 39.000 0.013 0.000 1.240 79 F HN 0.547 nan 8.300 nan 0.000 0.519 80 H N 1.664 120.168 119.070 -0.944 0.000 2.267 80 H HA -0.247 4.310 4.556 0.002 0.000 0.291 80 H C 2.178 177.407 175.328 -0.164 0.000 1.094 80 H CA 2.722 58.465 56.048 -0.507 0.000 1.227 80 H CB -0.170 29.256 29.762 -0.560 0.000 1.351 80 H HN 0.819 nan 8.280 nan 0.000 0.483 81 E N -0.841 119.306 120.200 -0.088 0.000 2.065 81 E HA -0.235 4.118 4.350 0.005 0.000 0.201 81 E C 2.009 178.719 176.600 0.185 0.000 1.016 81 E CA 2.290 58.811 56.400 0.202 0.000 0.818 81 E CB -0.243 29.673 29.700 0.360 0.000 0.749 81 E HN 0.614 nan 8.360 nan 0.000 0.453 82 T N 1.472 116.137 114.554 0.185 0.000 2.803 82 T HA -0.168 4.185 4.350 0.005 0.000 0.269 82 T C 1.773 176.547 174.700 0.123 0.000 1.052 82 T CA 1.102 63.318 62.100 0.192 0.000 1.136 82 T CB -0.294 68.629 68.868 0.090 0.000 0.864 82 T HN 0.153 nan 8.240 nan 0.000 0.467 83 L N 0.278 121.438 121.223 -0.105 0.000 2.127 83 L HA -0.043 4.300 4.340 0.005 0.000 0.211 83 L C 1.093 177.651 176.870 -0.519 0.000 1.089 83 L CA 1.629 56.254 54.840 -0.359 0.000 0.757 83 L CB -0.524 41.167 42.059 -0.613 0.000 0.899 83 L HN 0.311 nan 8.230 nan 0.000 0.434 84 Y N -1.002 119.262 120.300 -0.059 0.000 2.607 84 Y HA 0.350 4.902 4.550 0.004 0.000 0.266 84 Y C 0.796 176.669 175.900 -0.045 0.000 1.178 84 Y CA -0.509 57.556 58.100 -0.059 0.000 1.226 84 Y CB -0.172 38.237 38.460 -0.085 0.000 1.144 84 Y HN 0.236 nan 8.280 nan 0.000 0.528 85 Q N 0.614 120.442 119.800 0.047 0.000 2.204 85 Q HA 0.473 4.816 4.340 0.005 0.000 0.254 85 Q C -0.551 175.107 176.000 -0.571 0.000 0.981 85 Q CA -0.815 54.931 55.803 -0.095 0.000 0.897 85 Q CB 1.772 30.599 28.738 0.148 0.000 1.273 85 Q HN 0.176 nan 8.270 nan 0.000 0.464 86 K N 0.086 120.090 120.400 -0.660 0.000 2.340 86 K HA 0.676 4.999 4.320 0.005 0.000 0.244 86 K C -0.981 175.109 176.600 -0.852 0.000 0.973 86 K CA -0.708 55.134 56.287 -0.741 0.000 0.828 86 K CB 1.847 34.155 32.500 -0.321 0.000 1.226 86 K HN 0.619 nan 8.250 nan 0.000 0.437 87 A N 0.715 123.155 122.820 -0.633 0.000 2.259 87 A HA 0.114 4.437 4.320 0.005 0.000 0.278 87 A C 0.359 177.870 177.584 -0.122 0.000 1.107 87 A CA -0.240 51.645 52.037 -0.253 0.000 0.828 87 A CB 0.077 19.047 19.000 -0.051 0.000 1.111 87 A HN 0.829 nan 8.150 nan 0.000 0.498 88 D N 0.149 120.531 120.400 -0.029 0.000 2.265 88 D HA -0.147 4.496 4.640 0.005 0.000 0.208 88 D C 0.753 177.048 176.300 -0.009 0.000 0.977 88 D CA 1.821 55.824 54.000 0.005 0.000 0.871 88 D CB -0.176 40.652 40.800 0.046 0.000 0.925 88 D HN 0.711 nan 8.370 nan 0.000 0.485 89 D N -1.308 119.078 120.400 -0.023 0.000 2.328 89 D HA 0.151 4.794 4.640 0.005 0.000 0.226 89 D C 1.527 177.805 176.300 -0.036 0.000 1.066 89 D CA 0.610 54.598 54.000 -0.019 0.000 0.861 89 D CB -0.088 40.705 40.800 -0.012 0.000 0.912 89 D HN 0.172 nan 8.370 nan 0.000 0.521 90 G N 0.275 109.038 108.800 -0.061 0.000 2.199 90 G HA2 -0.336 3.627 3.960 0.005 0.000 0.254 90 G HA3 -0.336 3.627 3.960 0.005 0.000 0.254 90 G C 0.297 175.142 174.900 -0.093 0.000 0.982 90 G CA -0.132 44.925 45.100 -0.071 0.000 0.632 90 G HN 0.446 nan 8.290 nan 0.000 0.529 91 R N 1.210 121.652 120.500 -0.097 0.000 2.389 91 R HA 0.378 4.720 4.340 0.005 0.000 0.295 91 R C -2.459 173.740 176.300 -0.167 0.000 1.075 91 R CA -1.574 54.470 56.100 -0.094 0.000 1.005 91 R CB 0.560 30.829 30.300 -0.051 0.000 0.987 91 R HN 0.136 nan 8.270 nan 0.000 0.452 92 P HA -0.054 nan 4.420 nan 0.000 0.268 92 P C 0.174 177.405 177.300 -0.115 0.000 1.205 92 P CA 0.079 63.073 63.100 -0.177 0.000 0.771 92 P CB 0.344 31.985 31.700 -0.097 0.000 0.858 93 F N 3.571 123.469 119.950 -0.085 0.000 2.192 93 F HA -0.114 4.421 4.527 0.014 0.000 0.301 93 F C -0.584 175.154 175.800 -0.103 0.000 1.079 93 F CA 1.654 59.595 58.000 -0.099 0.000 1.303 93 F CB -2.505 36.426 39.000 -0.115 0.000 1.024 93 F HN 0.446 nan 8.300 nan 0.000 0.494 94 P HA -0.191 nan 4.420 nan 0.000 0.216 94 P C 1.711 179.014 177.300 0.005 0.000 1.153 94 P CA 1.508 64.602 63.100 -0.010 0.000 0.848 94 P CB -0.136 31.520 31.700 -0.073 0.000 0.787 95 Q N -0.091 119.710 119.800 0.002 0.000 2.084 95 Q HA -0.131 4.212 4.340 0.005 0.000 0.202 95 Q C 1.854 177.865 176.000 0.019 0.000 0.978 95 Q CA 1.577 57.382 55.803 0.003 0.000 0.844 95 Q CB -0.492 28.240 28.738 -0.010 0.000 0.898 95 Q HN 0.003 nan 8.270 nan 0.000 0.426 96 V N 1.120 121.059 119.914 0.042 0.000 2.255 96 V HA -0.308 3.814 4.120 0.005 0.000 0.247 96 V C 2.337 178.455 176.094 0.040 0.000 1.051 96 V CA 1.911 64.244 62.300 0.056 0.000 1.018 96 V CB -0.547 31.351 31.823 0.125 0.000 0.641 96 V HN 0.411 nan 8.190 nan 0.000 0.445 97 I N -0.228 120.364 120.570 0.037 0.000 2.163 97 I HA -0.309 3.864 4.170 0.005 0.000 0.243 97 I C 2.609 178.740 176.117 0.023 0.000 1.085 97 I CA 2.043 63.355 61.300 0.020 0.000 1.347 97 I CB -0.422 37.582 38.000 0.006 0.000 1.044 97 I HN 0.290 nan 8.210 nan 0.000 0.408 98 K N 0.979 121.392 120.400 0.021 0.000 2.057 98 K HA -0.180 4.143 4.320 0.005 0.000 0.206 98 K C 2.275 178.885 176.600 0.018 0.000 1.050 98 K CA 1.777 58.076 56.287 0.021 0.000 0.935 98 K CB -0.055 32.455 32.500 0.017 0.000 0.715 98 K HN 0.374 nan 8.250 nan 0.000 0.439 99 S N 0.456 116.166 115.700 0.017 0.000 2.442 99 S HA -0.103 4.370 4.470 0.005 0.000 0.236 99 S C 1.302 175.911 174.600 0.015 0.000 1.007 99 S CA 0.963 59.171 58.200 0.014 0.000 0.965 99 S CB -0.134 63.074 63.200 0.013 0.000 0.773 99 S HN 0.291 nan 8.310 nan 0.000 0.504 100 K N 0.748 121.159 120.400 0.018 0.000 2.410 100 K HA 0.331 4.654 4.320 0.005 0.000 0.200 100 K C 1.045 177.654 176.600 0.016 0.000 1.023 100 K CA 0.296 56.594 56.287 0.018 0.000 1.149 100 K CB 0.032 32.546 32.500 0.022 0.000 0.859 100 K HN 0.497 nan 8.250 nan 0.000 0.514 101 G N 1.103 109.912 108.800 0.016 0.000 2.143 101 G HA2 -0.236 3.727 3.960 0.005 0.000 0.248 101 G HA3 -0.236 3.727 3.960 0.005 0.000 0.248 101 G C 0.249 175.158 174.900 0.015 0.000 0.991 101 G CA -0.097 45.011 45.100 0.013 0.000 0.689 101 G HN 0.480 nan 8.290 nan 0.000 0.522 102 G N -1.220 107.594 108.800 0.024 0.000 2.410 102 G HA2 0.698 4.661 3.960 0.005 0.000 0.330 102 G HA3 0.698 4.661 3.960 0.005 0.000 0.330 102 G C -0.149 174.785 174.900 0.057 0.000 1.142 102 G CA -0.168 44.952 45.100 0.033 0.000 0.902 102 G HN 0.859 nan 8.290 nan 0.000 0.491 103 V N 0.994 120.963 119.914 0.092 0.000 2.509 103 V HA 0.275 4.398 4.120 0.005 0.000 0.284 103 V C 0.305 176.582 176.094 0.306 0.000 1.047 103 V CA -0.617 61.790 62.300 0.178 0.000 0.952 103 V CB 1.528 33.453 31.823 0.170 0.000 0.988 103 V HN 0.472 nan 8.190 nan 0.000 0.469 104 V N 3.865 123.881 119.914 0.170 0.000 2.498 104 V HA 0.691 4.814 4.120 0.005 0.000 0.279 104 V C 0.770 176.630 176.094 -0.389 0.000 1.048 104 V CA 0.079 62.362 62.300 -0.028 0.000 0.967 104 V CB 1.223 32.994 31.823 -0.087 0.000 0.988 104 V HN 1.022 nan 8.190 nan 0.000 0.473 105 G N 3.670 111.938 108.800 -0.887 0.000 2.481 105 G HA2 0.716 4.679 3.960 0.005 0.000 0.315 105 G HA3 0.716 4.679 3.960 0.005 0.000 0.315 105 G C -1.620 172.796 174.900 -0.805 0.000 1.231 105 G CA -0.559 43.472 45.100 -1.781 0.000 0.968 105 G HN 0.583 nan 8.290 nan 0.000 0.482 106 I N 0.324 120.504 120.570 -0.650 0.000 2.466 106 I HA 0.446 4.618 4.170 0.005 0.000 0.289 106 I C -0.131 175.805 176.117 -0.301 0.000 1.026 106 I CA -1.326 59.677 61.300 -0.495 0.000 1.078 106 I CB 1.890 39.426 38.000 -0.773 0.000 1.249 106 I HN 0.336 nan 8.210 nan 0.000 0.429 107 K N 6.318 126.608 120.400 -0.183 0.000 2.322 107 K HA 0.286 4.608 4.320 0.005 0.000 0.283 107 K C 0.338 176.913 176.600 -0.043 0.000 1.042 107 K CA 0.185 56.441 56.287 -0.053 0.000 0.958 107 K CB 0.993 33.513 32.500 0.032 0.000 0.984 107 K HN 0.637 nan 8.250 nan 0.000 0.473 108 V N -0.022 119.912 119.914 0.033 0.000 3.502 108 V HA 0.087 4.210 4.120 0.005 0.000 0.288 108 V C 0.223 176.329 176.094 0.020 0.000 1.461 108 V CA -0.013 62.360 62.300 0.122 0.000 1.029 108 V CB -0.361 31.653 31.823 0.317 0.000 0.843 108 V HN 0.791 nan 8.190 nan 0.000 0.438 109 D N 0.852 121.088 120.400 -0.273 0.000 2.360 109 D HA 0.212 4.855 4.640 0.005 0.000 0.242 109 D C 0.251 176.297 176.300 -0.424 0.000 1.184 109 D CA -0.262 53.237 54.000 -0.833 0.000 0.930 109 D CB 0.716 40.606 40.800 -1.517 0.000 1.161 109 D HN 0.240 nan 8.370 nan 0.000 0.447 110 K N 0.517 120.656 120.400 -0.435 0.000 2.861 110 K HA 0.433 4.756 4.320 0.005 0.000 0.210 110 K C 0.093 176.590 176.600 -0.173 0.000 1.112 110 K CA -0.300 55.874 56.287 -0.187 0.000 1.076 110 K CB 0.560 33.002 32.500 -0.096 0.000 0.853 110 K HN 0.743 nan 8.250 nan 0.000 0.463 111 G N 0.708 109.358 108.800 -0.250 0.000 2.746 111 G HA2 -0.232 3.730 3.960 0.005 0.000 0.685 111 G HA3 -0.232 3.730 3.960 0.005 0.000 0.685 111 G C -0.292 174.486 174.900 -0.203 0.000 1.350 111 G CA -0.554 44.434 45.100 -0.187 0.000 0.837 111 G HN 0.194 nan 8.290 nan 0.000 0.564 112 V N -1.752 118.056 119.914 -0.176 0.000 2.904 112 V HA 0.889 5.012 4.120 0.005 0.000 0.305 112 V C 0.988 176.974 176.094 -0.180 0.000 1.067 112 V CA 0.071 62.274 62.300 -0.162 0.000 1.044 112 V CB 1.199 32.932 31.823 -0.150 0.000 1.050 112 V HN 2.275 nan 8.190 nan 0.000 0.475 113 V N -0.458 119.375 119.914 -0.136 0.000 2.925 113 V HA 0.741 4.864 4.120 0.005 0.000 0.311 113 V C -2.749 173.283 176.094 -0.103 0.000 1.104 113 V CA -2.231 59.989 62.300 -0.134 0.000 0.954 113 V CB 1.841 33.623 31.823 -0.069 0.000 1.022 113 V HN 0.893 nan 8.190 nan 0.000 0.427 114 P HA 0.288 nan 4.420 nan 0.000 0.271 114 P C -0.757 176.523 177.300 -0.033 0.000 1.216 114 P CA -0.050 63.008 63.100 -0.069 0.000 0.776 114 P CB 1.083 32.741 31.700 -0.070 0.000 0.881 115 L N 2.689 123.900 121.223 -0.019 0.000 2.255 115 L HA 0.388 4.731 4.340 0.005 0.000 0.289 115 L C 1.073 177.943 176.870 0.001 0.000 1.046 115 L CA -0.850 53.988 54.840 -0.004 0.000 0.816 115 L CB 0.915 42.976 42.059 0.003 0.000 1.197 115 L HN 0.431 nan 8.230 nan 0.000 0.427 116 A N 2.566 125.388 122.820 0.003 0.000 2.520 116 A HA 0.430 4.753 4.320 0.005 0.000 0.235 116 A C 1.312 178.903 177.584 0.011 0.000 1.065 116 A CA 0.696 52.737 52.037 0.007 0.000 0.764 116 A CB 0.062 19.067 19.000 0.008 0.000 1.002 116 A HN 1.130 nan 8.150 nan 0.000 0.502 117 G N 0.579 109.387 108.800 0.013 0.000 2.179 117 G HA2 -0.149 3.814 3.960 0.005 0.000 0.260 117 G HA3 -0.149 3.814 3.960 0.005 0.000 0.260 117 G C 0.512 175.425 174.900 0.022 0.000 0.977 117 G CA 1.394 46.504 45.100 0.017 0.000 0.641 117 G HN 2.250 nan 8.290 nan 0.000 0.533 118 T N -2.552 112.015 114.554 0.021 0.000 2.949 118 T HA 0.606 4.959 4.350 0.005 0.000 0.287 118 T C -0.002 174.717 174.700 0.032 0.000 1.034 118 T CA -0.156 61.961 62.100 0.029 0.000 1.018 118 T CB 1.913 70.795 68.868 0.023 0.000 1.135 118 T HN 0.275 nan 8.240 nan 0.000 0.532 119 N N 0.232 118.958 118.700 0.043 0.000 3.034 119 N HA 0.363 5.105 4.740 0.005 0.000 0.265 119 N C 1.210 176.735 175.510 0.024 0.000 1.166 119 N CA 0.665 53.737 53.050 0.037 0.000 1.081 119 N CB -0.972 37.543 38.487 0.047 0.000 1.378 119 N HN 1.208 nan 8.380 nan 0.000 0.520 120 G N 1.095 109.905 108.800 0.016 0.000 2.198 120 G HA2 -0.275 3.688 3.960 0.005 0.000 0.260 120 G HA3 -0.275 3.688 3.960 0.005 0.000 0.260 120 G C -0.145 174.755 174.900 0.000 0.000 1.025 120 G CA 0.208 45.312 45.100 0.008 0.000 0.769 120 G HN 0.586 nan 8.290 nan 0.000 0.507 121 E N 0.009 120.210 120.200 0.003 0.000 2.283 121 E HA 0.638 4.991 4.350 0.005 0.000 0.267 121 E C 0.719 177.310 176.600 -0.016 0.000 1.045 121 E CA 0.153 56.553 56.400 -0.001 0.000 0.884 121 E CB 1.132 30.839 29.700 0.011 0.000 1.106 121 E HN 0.453 nan 8.360 nan 0.000 0.408 122 T N -1.878 112.665 114.554 -0.019 0.000 2.838 122 T HA 0.568 4.920 4.350 0.005 0.000 0.292 122 T C -0.236 174.459 174.700 -0.010 0.000 1.113 122 T CA -0.757 61.324 62.100 -0.031 0.000 1.008 122 T CB 1.990 70.820 68.868 -0.062 0.000 1.259 122 T HN 0.394 nan 8.240 nan 0.000 0.520 123 T N -0.704 113.846 114.554 -0.006 0.000 2.742 123 T HA 0.716 5.069 4.350 0.005 0.000 0.282 123 T C -1.163 173.553 174.700 0.026 0.000 1.025 123 T CA -0.450 61.669 62.100 0.032 0.000 1.020 123 T CB 1.660 70.557 68.868 0.048 0.000 1.317 123 T HN 0.871 nan 8.240 nan 0.000 0.538 124 T N 1.978 116.594 114.554 0.102 0.000 2.861 124 T HA 0.555 4.908 4.350 0.005 0.000 0.287 124 T C -0.737 174.042 174.700 0.130 0.000 1.003 124 T CA -0.726 61.393 62.100 0.032 0.000 0.977 124 T CB 1.567 70.412 68.868 -0.038 0.000 0.996 124 T HN 0.724 nan 8.240 nan 0.000 0.448 125 Q N 0.826 120.591 119.800 -0.059 0.000 2.195 125 Q HA 0.777 5.120 4.340 0.005 0.000 0.250 125 Q C 0.542 176.459 176.000 -0.138 0.000 0.988 125 Q CA -0.989 54.834 55.803 0.032 0.000 0.911 125 Q CB 1.409 30.153 28.738 0.009 0.000 1.258 125 Q HN 0.861 nan 8.270 nan 0.000 0.475 126 G N -0.270 108.606 108.800 0.127 0.000 2.559 126 G HA2 -0.152 3.811 3.960 0.005 0.000 0.202 126 G HA3 -0.152 3.811 3.960 0.005 0.000 0.202 126 G C 0.388 175.548 174.900 0.433 0.000 0.992 126 G CA -0.018 45.159 45.100 0.127 0.000 0.764 126 G HN 0.495 nan 8.290 nan 0.000 0.525 127 L N 0.739 122.231 121.223 0.449 0.000 2.179 127 L HA 0.160 4.503 4.340 0.005 0.000 0.208 127 L C 0.577 177.555 176.870 0.179 0.000 1.096 127 L CA 0.418 55.435 54.840 0.294 0.000 0.779 127 L CB -0.330 41.837 42.059 0.181 0.000 0.922 127 L HN 0.072 nan 8.230 nan 0.000 0.443 128 D N 1.260 121.746 120.400 0.142 0.000 2.472 128 D HA 0.161 4.804 4.640 0.005 0.000 0.248 128 D C 1.255 177.604 176.300 0.082 0.000 1.174 128 D CA 1.196 55.251 54.000 0.091 0.000 0.883 128 D CB 0.658 41.499 40.800 0.069 0.000 1.149 128 D HN 0.313 nan 8.370 nan 0.000 0.488 129 G N 2.045 110.883 108.800 0.063 0.000 2.187 129 G HA2 -0.348 3.615 3.960 0.005 0.000 0.261 129 G HA3 -0.348 3.615 3.960 0.005 0.000 0.261 129 G C 1.002 175.942 174.900 0.066 0.000 1.000 129 G CA 0.544 45.672 45.100 0.047 0.000 0.718 129 G HN 0.510 nan 8.290 nan 0.000 0.519 130 L N 1.040 122.327 121.223 0.107 0.000 2.083 130 L HA 0.109 4.451 4.340 0.005 0.000 0.209 130 L C 2.728 179.666 176.870 0.113 0.000 1.083 130 L CA 2.999 57.930 54.840 0.151 0.000 0.752 130 L CB -0.776 41.409 42.059 0.210 0.000 0.899 130 L HN 0.391 nan 8.230 nan 0.000 0.433 131 S N -0.773 114.971 115.700 0.074 0.000 2.359 131 S HA -0.216 4.257 4.470 0.005 0.000 0.224 131 S C 1.860 176.482 174.600 0.036 0.000 1.035 131 S CA 1.593 59.824 58.200 0.052 0.000 1.018 131 S CB -0.202 63.019 63.200 0.035 0.000 0.876 131 S HN 0.591 nan 8.310 nan 0.000 0.448 132 E N 0.952 121.163 120.200 0.018 0.000 2.077 132 E HA -0.033 4.320 4.350 0.005 0.000 0.193 132 E C 2.364 178.935 176.600 -0.049 0.000 0.989 132 E CA 1.049 57.441 56.400 -0.012 0.000 0.800 132 E CB -0.206 29.482 29.700 -0.020 0.000 0.746 132 E HN 0.475 nan 8.360 nan 0.000 0.452 133 R N -0.285 120.184 120.500 -0.052 0.000 2.081 133 R HA -0.092 4.251 4.340 0.005 0.000 0.235 133 R C 2.383 178.598 176.300 -0.141 0.000 1.131 133 R CA 1.400 57.388 56.100 -0.187 0.000 0.960 133 R CB -0.664 29.608 30.300 -0.047 0.000 0.856 133 R HN 0.255 nan 8.270 nan 0.000 0.436 134 C N 0.098 119.459 119.300 0.102 0.000 2.429 134 C HA -0.057 4.406 4.460 0.005 0.000 0.277 134 C C 2.958 178.018 174.990 0.117 0.000 1.262 134 C CA 0.759 59.899 59.018 0.203 0.000 1.733 134 C CB -0.940 26.896 27.740 0.159 0.000 2.010 134 C HN 0.605 nan 8.230 nan 0.000 0.483 135 A N -0.134 122.714 122.820 0.047 0.000 1.908 135 A HA -0.268 4.054 4.320 0.005 0.000 0.218 135 A C 2.056 179.652 177.584 0.020 0.000 1.181 135 A CA 2.263 54.319 52.037 0.031 0.000 0.627 135 A CB -0.656 18.351 19.000 0.011 0.000 0.818 135 A HN 0.605 nan 8.150 nan 0.000 0.445 136 Q N -1.533 118.245 119.800 -0.037 0.000 2.123 136 Q HA -0.120 4.223 4.340 0.005 0.000 0.199 136 Q C 1.691 177.710 176.000 0.032 0.000 0.966 136 Q CA 1.703 57.478 55.803 -0.047 0.000 0.845 136 Q CB -0.501 28.151 28.738 -0.145 0.000 0.907 136 Q HN 0.687 nan 8.270 nan 0.000 0.439 137 Y N 0.250 120.595 120.300 0.075 0.000 2.224 137 Y HA -0.125 4.430 4.550 0.008 0.000 0.289 137 Y C 2.175 178.076 175.900 0.003 0.000 1.146 137 Y CA 1.466 59.588 58.100 0.038 0.000 1.182 137 Y CB -0.503 37.971 38.460 0.024 0.000 0.983 137 Y HN 0.107 nan 8.280 nan 0.000 0.524 138 K N 0.957 121.461 120.400 0.174 0.000 2.026 138 K HA -0.167 4.156 4.320 0.005 0.000 0.208 138 K C 1.829 178.471 176.600 0.071 0.000 1.048 138 K CA 1.738 58.085 56.287 0.099 0.000 0.929 138 K CB -0.201 32.347 32.500 0.080 0.000 0.713 138 K HN 0.147 nan 8.250 nan 0.000 0.439 139 K N 0.154 120.594 120.400 0.066 0.000 2.209 139 K HA -0.103 4.220 4.320 0.005 0.000 0.204 139 K C 0.747 177.378 176.600 0.052 0.000 1.048 139 K CA 1.381 57.697 56.287 0.050 0.000 0.940 139 K CB -0.016 32.509 32.500 0.042 0.000 0.729 139 K HN 0.234 nan 8.250 nan 0.000 0.451 140 D N -0.784 119.659 120.400 0.072 0.000 2.319 140 D HA 0.063 4.706 4.640 0.005 0.000 0.230 140 D C 0.969 177.259 176.300 -0.018 0.000 1.094 140 D CA 0.590 54.617 54.000 0.046 0.000 0.856 140 D CB 0.909 41.765 40.800 0.093 0.000 0.915 140 D HN 0.424 nan 8.370 nan 0.000 0.517 141 G N 0.193 108.994 108.800 0.001 0.000 2.218 141 G HA2 -0.163 3.800 3.960 0.005 0.000 0.216 141 G HA3 -0.163 3.800 3.960 0.005 0.000 0.216 141 G C 0.527 175.410 174.900 -0.029 0.000 0.994 141 G CA -0.044 45.045 45.100 -0.019 0.000 0.637 141 G HN 0.551 nan 8.290 nan 0.000 0.505 142 A N 0.318 123.115 122.820 -0.038 0.000 2.363 142 A HA 0.637 4.960 4.320 0.005 0.000 0.270 142 A C 0.697 178.277 177.584 -0.007 0.000 1.121 142 A CA 0.554 52.539 52.037 -0.086 0.000 0.800 142 A CB 0.491 19.391 19.000 -0.168 0.000 1.052 142 A HN 0.119 nan 8.150 nan 0.000 0.493 143 D N 0.373 120.793 120.400 0.033 0.000 2.479 143 D HA 0.215 4.858 4.640 0.005 0.000 0.216 143 D C -0.305 176.137 176.300 0.237 0.000 1.110 143 D CA 0.842 54.925 54.000 0.137 0.000 0.841 143 D CB 0.380 41.283 40.800 0.171 0.000 1.040 143 D HN 0.547 nan 8.370 nan 0.000 0.505 144 F N -0.026 119.927 119.950 0.005 0.000 2.664 144 F HA 0.812 5.340 4.527 0.001 0.000 0.317 144 F C -1.287 174.528 175.800 0.026 0.000 1.108 144 F CA -1.644 56.365 58.000 0.015 0.000 0.957 144 F CB 1.135 40.136 39.000 0.002 0.000 1.365 144 F HN -0.187 nan 8.300 nan 0.000 0.475 145 A N 1.225 124.144 122.820 0.165 0.000 2.530 145 A HA 0.830 5.153 4.320 0.005 0.000 0.288 145 A C -1.699 176.071 177.584 0.310 0.000 1.172 145 A CA -0.963 51.136 52.037 0.104 0.000 0.733 145 A CB 2.170 21.304 19.000 0.223 0.000 1.320 145 A HN 0.882 nan 8.150 nan 0.000 0.419 146 K N 0.507 121.050 120.400 0.239 0.000 2.468 146 K HA 0.417 4.740 4.320 0.005 0.000 0.252 146 K C -2.264 174.380 176.600 0.072 0.000 0.932 146 K CA -0.411 56.006 56.287 0.217 0.000 0.794 146 K CB 1.957 34.538 32.500 0.134 0.000 1.241 146 K HN 0.761 nan 8.250 nan 0.000 0.428 147 W N 5.616 126.699 121.300 -0.361 0.000 2.900 147 W HA 0.387 5.053 4.660 0.010 0.000 0.336 147 W C -1.624 174.699 176.519 -0.326 0.000 1.064 147 W CA -0.625 56.357 57.345 -0.605 0.000 1.237 147 W CB 1.376 29.861 29.460 -1.624 0.000 1.391 147 W HN 0.647 nan 8.180 nan 0.000 0.468 148 R N 5.219 125.601 120.500 -0.196 0.000 2.295 148 R HA 0.611 4.954 4.340 0.005 0.000 0.324 148 R C -1.206 175.060 176.300 -0.057 0.000 0.968 148 R CA -0.049 56.010 56.100 -0.068 0.000 0.837 148 R CB 0.920 31.164 30.300 -0.093 0.000 1.133 148 R HN 0.451 nan 8.270 nan 0.000 0.450 149 C N 3.827 123.170 119.300 0.072 0.000 2.391 149 C HA 0.624 5.087 4.460 0.005 0.000 0.339 149 C C -0.517 174.487 174.990 0.023 0.000 1.205 149 C CA -0.556 58.505 59.018 0.071 0.000 1.937 149 C CB 1.581 29.394 27.740 0.123 0.000 2.341 149 C HN 0.561 nan 8.230 nan 0.000 0.516 150 V N 4.375 124.291 119.914 0.005 0.000 2.531 150 V HA 0.560 4.683 4.120 0.005 0.000 0.301 150 V C -0.421 175.676 176.094 0.006 0.000 1.034 150 V CA -0.294 62.006 62.300 -0.000 0.000 0.865 150 V CB 1.351 33.160 31.823 -0.023 0.000 0.995 150 V HN 0.686 nan 8.190 nan 0.000 0.424 151 L N 3.921 125.153 121.223 0.014 0.000 2.341 151 L HA 0.712 5.055 4.340 0.005 0.000 0.267 151 L C -0.430 176.451 176.870 0.018 0.000 1.009 151 L CA -0.706 54.142 54.840 0.014 0.000 0.819 151 L CB 2.458 44.525 42.059 0.013 0.000 1.323 151 L HN 0.543 nan 8.230 nan 0.000 0.425 152 K N 1.965 122.374 120.400 0.015 0.000 2.378 152 K HA 0.606 4.929 4.320 0.005 0.000 0.252 152 K C -1.292 175.302 176.600 -0.010 0.000 0.931 152 K CA -0.570 55.728 56.287 0.018 0.000 0.794 152 K CB 1.911 34.431 32.500 0.033 0.000 1.181 152 K HN 0.471 nan 8.250 nan 0.000 0.425 153 I N 3.246 123.783 120.570 -0.056 0.000 2.342 153 I HA 0.454 4.627 4.170 0.005 0.000 0.291 153 I C 0.639 176.715 176.117 -0.069 0.000 1.010 153 I CA -0.033 61.180 61.300 -0.144 0.000 1.308 153 I CB 1.398 39.104 38.000 -0.490 0.000 1.400 153 I HN 0.875 nan 8.210 nan 0.000 0.488 154 G N 4.821 113.601 108.800 -0.033 0.000 2.435 154 G HA2 0.214 4.177 3.960 0.005 0.000 0.296 154 G HA3 0.214 4.177 3.960 0.005 0.000 0.296 154 G C -1.464 173.427 174.900 -0.016 0.000 1.240 154 G CA -0.706 44.391 45.100 -0.005 0.000 0.872 154 G HN 0.497 nan 8.290 nan 0.000 0.480 155 E N 0.694 120.850 120.200 -0.074 0.000 2.166 155 E HA 0.361 4.714 4.350 0.005 0.000 0.279 155 E C -0.106 176.390 176.600 -0.173 0.000 1.095 155 E CA 0.131 56.419 56.400 -0.186 0.000 0.888 155 E CB -0.055 29.417 29.700 -0.380 0.000 1.041 155 E HN 0.716 nan 8.360 nan 0.000 0.414 156 H N -0.449 118.630 119.070 0.015 0.000 3.636 156 H HA -0.170 4.389 4.556 0.005 0.000 0.179 156 H C -0.008 175.330 175.328 0.016 0.000 0.968 156 H CA 0.579 56.636 56.048 0.016 0.000 1.220 156 H CB -1.277 28.494 29.762 0.015 0.000 1.023 156 H HN 0.577 nan 8.280 nan 0.000 0.366 157 T N -1.604 113.017 114.554 0.112 0.000 2.893 157 T HA 0.553 4.905 4.350 0.005 0.000 0.291 157 T C -3.143 171.580 174.700 0.038 0.000 1.028 157 T CA -2.143 59.996 62.100 0.064 0.000 0.995 157 T CB 3.347 72.239 68.868 0.040 0.000 1.051 157 T HN -0.178 nan 8.240 nan 0.000 0.470 158 P HA 0.267 nan 4.420 nan 0.000 0.276 158 P C 0.074 177.399 177.300 0.042 0.000 1.235 158 P CA -0.335 62.784 63.100 0.031 0.000 0.772 158 P CB 0.593 32.304 31.700 0.018 0.000 0.871 159 S N 2.216 117.941 115.700 0.041 0.000 2.600 159 S HA 0.364 4.836 4.470 0.005 0.000 0.265 159 S C 1.522 176.137 174.600 0.026 0.000 1.325 159 S CA -0.021 58.202 58.200 0.038 0.000 1.002 159 S CB 0.637 63.858 63.200 0.036 0.000 0.921 159 S HN 0.445 nan 8.310 nan 0.000 0.554 160 A N 1.092 123.924 122.820 0.021 0.000 1.908 160 A HA -0.087 4.236 4.320 0.005 0.000 0.218 160 A C 2.036 179.628 177.584 0.012 0.000 1.181 160 A CA 1.770 53.816 52.037 0.015 0.000 0.627 160 A CB -1.073 17.934 19.000 0.012 0.000 0.818 160 A HN 0.984 nan 8.150 nan 0.000 0.445 161 L N -0.287 120.944 121.223 0.013 0.000 2.017 161 L HA -0.041 4.302 4.340 0.005 0.000 0.208 161 L C 2.660 179.538 176.870 0.013 0.000 1.073 161 L CA 2.357 57.205 54.840 0.013 0.000 0.745 161 L CB -0.908 41.159 42.059 0.014 0.000 0.894 161 L HN 0.330 nan 8.230 nan 0.000 0.432 162 A N -0.162 122.667 122.820 0.015 0.000 1.908 162 A HA -0.206 4.116 4.320 0.005 0.000 0.218 162 A C 2.286 179.876 177.584 0.011 0.000 1.181 162 A CA 2.277 54.322 52.037 0.015 0.000 0.627 162 A CB -0.954 18.056 19.000 0.017 0.000 0.818 162 A HN 0.559 nan 8.150 nan 0.000 0.445 163 I N -1.101 119.475 120.570 0.008 0.000 2.202 163 I HA -0.273 3.899 4.170 0.005 0.000 0.242 163 I C 2.743 178.857 176.117 -0.004 0.000 1.091 163 I CA 1.825 63.125 61.300 0.000 0.000 1.368 163 I CB -0.308 37.691 38.000 -0.001 0.000 1.058 163 I HN 0.499 nan 8.210 nan 0.000 0.410 164 M N 0.842 120.443 119.600 0.001 0.000 2.067 164 M HA -0.270 4.213 4.480 0.005 0.000 0.260 164 M C 2.284 178.585 176.300 0.002 0.000 1.069 164 M CA 2.176 57.477 55.300 0.002 0.000 1.117 164 M CB -0.176 32.428 32.600 0.007 0.000 1.334 164 M HN 0.112 nan 8.290 nan 0.000 0.407 165 E N 0.900 121.105 120.200 0.008 0.000 2.051 165 E HA -0.202 4.150 4.350 0.005 0.000 0.192 165 E C 1.524 178.130 176.600 0.009 0.000 0.991 165 E CA 2.097 58.505 56.400 0.012 0.000 0.799 165 E CB -0.558 29.154 29.700 0.020 0.000 0.748 165 E HN 0.590 nan 8.360 nan 0.000 0.449 166 N N -0.034 118.673 118.700 0.012 0.000 2.188 166 N HA -0.118 4.625 4.740 0.005 0.000 0.184 166 N C 1.645 177.142 175.510 -0.022 0.000 1.018 166 N CA 1.300 54.362 53.050 0.021 0.000 0.858 166 N CB -0.193 38.311 38.487 0.027 0.000 0.989 166 N HN 0.322 nan 8.380 nan 0.000 0.426 167 A N 1.213 124.009 122.820 -0.041 0.000 1.930 167 A HA -0.142 4.180 4.320 0.005 0.000 0.217 167 A C 2.091 179.602 177.584 -0.122 0.000 1.175 167 A CA 1.439 53.426 52.037 -0.083 0.000 0.627 167 A CB -0.620 18.340 19.000 -0.066 0.000 0.815 167 A HN 0.294 nan 8.150 nan 0.000 0.443 168 N N -0.479 118.169 118.700 -0.087 0.000 2.171 168 N HA -0.112 4.631 4.740 0.005 0.000 0.184 168 N C 1.528 176.898 175.510 -0.234 0.000 1.021 168 N CA 1.459 54.436 53.050 -0.120 0.000 0.854 168 N CB -0.233 38.252 38.487 -0.005 0.000 0.994 168 N HN 0.135 nan 8.380 nan 0.000 0.426 169 V N 0.325 120.146 119.914 -0.154 0.000 2.515 169 V HA -0.059 4.064 4.120 0.005 0.000 0.250 169 V C 1.988 177.827 176.094 -0.425 0.000 1.058 169 V CA 1.167 63.343 62.300 -0.207 0.000 1.064 169 V CB -0.343 31.471 31.823 -0.015 0.000 0.675 169 V HN 0.351 nan 8.190 nan 0.000 0.461 170 L N -0.047 120.970 121.223 -0.344 0.000 2.083 170 L HA -0.104 4.239 4.340 0.005 0.000 0.209 170 L C 2.742 179.429 176.870 -0.305 0.000 1.083 170 L CA 1.605 56.233 54.840 -0.353 0.000 0.752 170 L CB -0.745 41.204 42.059 -0.183 0.000 0.899 170 L HN 0.425 nan 8.230 nan 0.000 0.433 171 A N -0.373 122.215 122.820 -0.386 0.000 1.902 171 A HA -0.179 4.144 4.320 0.005 0.000 0.217 171 A C 2.369 179.626 177.584 -0.544 0.000 1.181 171 A CA 1.209 52.950 52.037 -0.494 0.000 0.623 171 A CB -0.368 18.193 19.000 -0.730 0.000 0.818 171 A HN 0.225 nan 8.150 nan 0.000 0.443 172 R N -1.357 118.800 120.500 -0.572 0.000 2.073 172 R HA -0.160 4.183 4.340 0.005 0.000 0.234 172 R C 2.109 178.238 176.300 -0.286 0.000 1.134 172 R CA 1.816 57.708 56.100 -0.347 0.000 0.952 172 R CB -1.229 28.927 30.300 -0.241 0.000 0.850 172 R HN 0.785 nan 8.270 nan 0.000 0.433 173 Y N 1.123 121.091 120.300 -0.555 0.000 2.128 173 Y HA -0.208 4.347 4.550 0.008 0.000 0.284 173 Y C 2.166 177.893 175.900 -0.287 0.000 1.154 173 Y CA 1.539 59.297 58.100 -0.570 0.000 1.149 173 Y CB -0.618 37.134 38.460 -1.180 0.000 0.976 173 Y HN 0.047 nan 8.280 nan 0.000 0.505 174 A N -0.477 121.908 122.820 -0.723 0.000 1.933 174 A HA -0.181 4.142 4.320 0.005 0.000 0.218 174 A C 2.533 179.914 177.584 -0.338 0.000 1.175 174 A CA 1.902 53.553 52.037 -0.643 0.000 0.628 174 A CB -1.433 17.349 19.000 -0.363 0.000 0.814 174 A HN 0.572 nan 8.150 nan 0.000 0.444 175 S N -0.328 115.237 115.700 -0.224 0.000 2.356 175 S HA -0.122 4.351 4.470 0.005 0.000 0.223 175 S C 1.908 176.461 174.600 -0.078 0.000 1.032 175 S CA 1.474 59.621 58.200 -0.089 0.000 1.005 175 S CB -0.499 62.690 63.200 -0.017 0.000 0.867 175 S HN 0.492 nan 8.310 nan 0.000 0.449 176 I N 0.894 121.404 120.570 -0.100 0.000 2.226 176 I HA -0.206 3.967 4.170 0.005 0.000 0.245 176 I C 2.574 178.661 176.117 -0.051 0.000 1.100 176 I CA 0.820 62.092 61.300 -0.047 0.000 1.374 176 I CB -0.541 37.451 38.000 -0.015 0.000 1.057 176 I HN 0.420 nan 8.210 nan 0.000 0.413 177 C N 0.409 119.629 119.300 -0.135 0.000 2.413 177 C HA -0.189 4.274 4.460 0.005 0.000 0.276 177 C C 2.829 177.792 174.990 -0.046 0.000 1.236 177 C CA 0.965 59.921 59.018 -0.104 0.000 1.735 177 C CB -1.074 26.511 27.740 -0.257 0.000 2.031 177 C HN 0.517 nan 8.230 nan 0.000 0.474 178 Q N -0.278 119.487 119.800 -0.057 0.000 2.291 178 Q HA -0.162 4.180 4.340 0.005 0.000 0.205 178 Q C 2.142 178.147 176.000 0.008 0.000 0.970 178 Q CA 0.866 56.669 55.803 -0.001 0.000 0.876 178 Q CB -0.212 28.540 28.738 0.023 0.000 0.935 178 Q HN 0.671 nan 8.270 nan 0.000 0.455 179 Q N 0.208 120.009 119.800 0.001 0.000 2.436 179 Q HA -0.034 4.309 4.340 0.005 0.000 0.209 179 Q C 0.278 176.287 176.000 0.014 0.000 0.965 179 Q CA 0.878 56.686 55.803 0.008 0.000 0.910 179 Q CB 0.169 28.913 28.738 0.009 0.000 0.980 179 Q HN 0.401 nan 8.270 nan 0.000 0.491 180 N N -1.144 117.568 118.700 0.021 0.000 2.235 180 N HA 0.220 4.962 4.740 0.005 0.000 0.231 180 N C 0.300 175.835 175.510 0.042 0.000 1.177 180 N CA 0.468 53.538 53.050 0.033 0.000 0.874 180 N CB 1.370 39.885 38.487 0.047 0.000 1.097 180 N HN 0.190 nan 8.380 nan 0.000 0.518 181 G N 0.765 109.587 108.800 0.038 0.000 2.153 181 G HA2 -0.278 3.685 3.960 0.005 0.000 0.252 181 G HA3 -0.278 3.685 3.960 0.005 0.000 0.252 181 G C -0.113 174.827 174.900 0.066 0.000 0.994 181 G CA -0.028 45.101 45.100 0.048 0.000 0.698 181 G HN 0.329 nan 8.290 nan 0.000 0.521 182 I N 0.597 121.206 120.570 0.065 0.000 2.404 182 I HA 0.357 4.530 4.170 0.005 0.000 0.293 182 I C 0.594 176.759 176.117 0.079 0.000 0.992 182 I CA -1.147 60.204 61.300 0.085 0.000 1.149 182 I CB 1.986 40.036 38.000 0.084 0.000 1.315 182 I HN -0.137 nan 8.210 nan 0.000 0.446 183 V N 8.964 128.956 119.914 0.130 0.000 2.470 183 V HA 0.192 4.315 4.120 0.005 0.000 0.276 183 V C -1.983 174.183 176.094 0.120 0.000 1.040 183 V CA -1.164 61.201 62.300 0.107 0.000 1.008 183 V CB 0.802 32.686 31.823 0.102 0.000 0.990 183 V HN 0.558 nan 8.190 nan 0.000 0.477 184 P HA 0.417 nan 4.420 nan 0.000 0.297 184 P C -0.694 176.680 177.300 0.124 0.000 1.319 184 P CA -0.427 62.677 63.100 0.007 0.000 0.810 184 P CB 1.385 32.840 31.700 -0.408 0.000 0.947 185 I N 3.777 124.517 120.570 0.283 0.000 2.312 185 I HA 0.150 4.323 4.170 0.005 0.000 0.291 185 I C 0.331 176.608 176.117 0.267 0.000 1.031 185 I CA -0.841 60.579 61.300 0.201 0.000 1.293 185 I CB 1.354 39.476 38.000 0.205 0.000 1.403 185 I HN 0.016 nan 8.210 nan 0.000 0.484 186 V N 6.868 126.874 119.914 0.153 0.000 2.389 186 V HA 0.126 4.249 4.120 0.005 0.000 0.264 186 V C 0.362 176.492 176.094 0.061 0.000 1.049 186 V CA -0.331 62.048 62.300 0.132 0.000 0.932 186 V CB 0.999 32.820 31.823 -0.004 0.000 1.011 186 V HN 0.713 nan 8.190 nan 0.000 0.475 187 E N 8.514 128.765 120.200 0.085 0.000 2.121 187 E HA 0.371 4.724 4.350 0.005 0.000 0.255 187 E C -2.613 174.021 176.600 0.055 0.000 0.906 187 E CA -1.943 54.493 56.400 0.061 0.000 0.745 187 E CB 1.735 31.476 29.700 0.069 0.000 1.155 187 E HN 0.450 nan 8.360 nan 0.000 0.424 188 P HA 0.196 nan 4.420 nan 0.000 0.231 188 P C -0.965 176.355 177.300 0.033 0.000 1.772 188 P CA -0.374 62.739 63.100 0.023 0.000 1.167 188 P CB 0.455 32.147 31.700 -0.013 0.000 1.691 189 E N 3.912 124.136 120.200 0.041 0.000 2.223 189 E HA 0.237 4.590 4.350 0.005 0.000 0.282 189 E C -0.619 176.008 176.600 0.045 0.000 1.046 189 E CA -0.577 55.853 56.400 0.050 0.000 0.857 189 E CB 0.474 30.203 29.700 0.050 0.000 1.055 189 E HN 0.378 nan 8.360 nan 0.000 0.409 190 I N 6.497 127.100 120.570 0.055 0.000 2.297 190 I HA 0.144 4.317 4.170 0.005 0.000 0.291 190 I C 0.186 176.348 176.117 0.076 0.000 1.033 190 I CA -0.615 60.714 61.300 0.049 0.000 1.253 190 I CB 0.727 38.750 38.000 0.039 0.000 1.396 190 I HN 0.486 nan 8.210 nan 0.000 0.476 191 L N 8.669 129.938 121.223 0.078 0.000 2.506 191 L HA 0.083 4.426 4.340 0.005 0.000 0.281 191 L C -0.976 176.008 176.870 0.190 0.000 1.228 191 L CA -0.898 54.014 54.840 0.121 0.000 0.850 191 L CB 0.259 42.382 42.059 0.106 0.000 1.110 191 L HN 0.463 nan 8.230 nan 0.000 0.496 192 P HA -0.002 nan 4.420 nan 0.000 0.245 192 P C -0.314 177.173 177.300 0.312 0.000 1.206 192 P CA 0.010 63.279 63.100 0.280 0.000 0.781 192 P CB 0.110 31.952 31.700 0.236 0.000 0.994 193 D N 1.223 121.851 120.400 0.380 0.000 2.533 193 D HA 0.351 4.994 4.640 0.005 0.000 0.236 193 D C 1.356 177.841 176.300 0.307 0.000 1.137 193 D CA 1.662 55.882 54.000 0.366 0.000 0.867 193 D CB -0.122 40.878 40.800 0.332 0.000 1.170 193 D HN 0.278 nan 8.370 nan 0.000 0.474 194 G N 1.798 110.715 108.800 0.195 0.000 2.381 194 G HA2 0.065 4.028 3.960 0.005 0.000 0.672 194 G HA3 0.065 4.028 3.960 0.005 0.000 0.672 194 G C -0.610 174.287 174.900 -0.006 0.000 1.324 194 G CA -0.278 44.930 45.100 0.181 0.000 0.975 194 G HN 0.515 nan 8.290 nan 0.000 0.593 195 D N -0.670 119.742 120.400 0.019 0.000 2.463 195 D HA 0.078 4.720 4.640 0.005 0.000 0.224 195 D C 0.810 177.068 176.300 -0.070 0.000 1.174 195 D CA -0.016 53.940 54.000 -0.073 0.000 0.829 195 D CB -0.629 40.155 40.800 -0.026 0.000 0.993 195 D HN 0.799 nan 8.370 nan 0.000 0.497 196 H N 0.176 119.257 119.070 0.019 0.000 2.679 196 H HA 0.293 4.851 4.556 0.003 0.000 0.369 196 H C 0.020 175.368 175.328 0.033 0.000 1.178 196 H CA -0.241 55.822 56.048 0.024 0.000 1.419 196 H CB 0.644 30.422 29.762 0.027 0.000 1.458 196 H HN 0.042 nan 8.280 nan 0.000 0.605 197 D N 1.165 121.628 120.400 0.106 0.000 2.511 197 D HA -0.013 4.630 4.640 0.005 0.000 0.276 197 D C 1.396 177.700 176.300 0.006 0.000 1.220 197 D CA -0.853 53.201 54.000 0.090 0.000 1.077 197 D CB 0.751 41.663 40.800 0.186 0.000 1.126 197 D HN 0.421 nan 8.370 nan 0.000 0.583 198 L N -0.042 121.042 121.223 -0.231 0.000 2.017 198 L HA -0.139 4.204 4.340 0.005 0.000 0.208 198 L C 2.275 179.082 176.870 -0.105 0.000 1.073 198 L CA 2.363 56.970 54.840 -0.389 0.000 0.745 198 L CB -1.033 40.450 42.059 -0.960 0.000 0.894 198 L HN 0.690 nan 8.230 nan 0.000 0.432 199 K N -1.294 119.093 120.400 -0.021 0.000 2.209 199 K HA -0.233 4.090 4.320 0.005 0.000 0.204 199 K C 2.218 178.872 176.600 0.090 0.000 1.048 199 K CA 1.438 57.752 56.287 0.045 0.000 0.940 199 K CB -0.381 32.155 32.500 0.059 0.000 0.729 199 K HN 0.109 nan 8.250 nan 0.000 0.451 200 R N 1.352 121.909 120.500 0.095 0.000 2.073 200 R HA -0.047 4.296 4.340 0.005 0.000 0.229 200 R C 2.247 178.629 176.300 0.136 0.000 1.120 200 R CA 1.560 57.730 56.100 0.116 0.000 0.967 200 R CB -1.170 29.204 30.300 0.123 0.000 0.862 200 R HN 0.472 nan 8.270 nan 0.000 0.436 201 C N 0.347 119.734 119.300 0.146 0.000 2.425 201 C HA -0.030 4.433 4.460 0.005 0.000 0.277 201 C C 2.617 177.657 174.990 0.083 0.000 1.280 201 C CA 1.217 60.300 59.018 0.109 0.000 1.744 201 C CB -0.871 26.960 27.740 0.151 0.000 1.989 201 C HN 0.654 nan 8.230 nan 0.000 0.491 202 Q N -1.393 118.457 119.800 0.082 0.000 2.079 202 Q HA -0.229 4.114 4.340 0.005 0.000 0.200 202 Q C 2.072 178.131 176.000 0.098 0.000 0.974 202 Q CA 2.053 57.900 55.803 0.074 0.000 0.840 202 Q CB -0.483 28.294 28.738 0.065 0.000 0.898 202 Q HN 0.858 nan 8.270 nan 0.000 0.430 203 Y N 0.337 120.647 120.300 0.017 0.000 2.097 203 Y HA -0.265 4.288 4.550 0.004 0.000 0.282 203 Y C 2.048 177.956 175.900 0.013 0.000 1.152 203 Y CA 1.853 59.964 58.100 0.018 0.000 1.136 203 Y CB -0.405 38.065 38.460 0.016 0.000 0.975 203 Y HN -0.058 nan 8.280 nan 0.000 0.498 204 V N -0.564 119.414 119.914 0.107 0.000 2.407 204 V HA -0.320 3.803 4.120 0.005 0.000 0.248 204 V C 2.252 178.323 176.094 -0.040 0.000 1.055 204 V CA 2.369 64.675 62.300 0.009 0.000 1.049 204 V CB -1.122 30.724 31.823 0.039 0.000 0.662 204 V HN 0.492 nan 8.190 nan 0.000 0.455 205 T N -0.471 114.079 114.554 -0.007 0.000 2.746 205 T HA -0.206 4.147 4.350 0.005 0.000 0.267 205 T C 1.824 176.511 174.700 -0.022 0.000 1.039 205 T CA 1.678 63.779 62.100 0.002 0.000 1.142 205 T CB -0.206 68.683 68.868 0.034 0.000 0.866 205 T HN 0.590 nan 8.240 nan 0.000 0.444 206 E N 0.488 120.654 120.200 -0.057 0.000 2.077 206 E HA -0.114 4.239 4.350 0.005 0.000 0.193 206 E C 2.394 178.930 176.600 -0.106 0.000 0.989 206 E CA 0.761 57.118 56.400 -0.073 0.000 0.800 206 E CB 0.068 29.708 29.700 -0.100 0.000 0.746 206 E HN 0.201 nan 8.360 nan 0.000 0.452 207 K N 0.400 120.686 120.400 -0.191 0.000 2.097 207 K HA -0.071 4.252 4.320 0.005 0.000 0.205 207 K C 2.198 178.752 176.600 -0.076 0.000 1.050 207 K CA 0.646 56.833 56.287 -0.167 0.000 0.938 207 K CB -0.546 31.812 32.500 -0.236 0.000 0.718 207 K HN 0.064 nan 8.250 nan 0.000 0.442 208 V N 1.947 121.827 119.914 -0.057 0.000 2.307 208 V HA -0.186 3.937 4.120 0.005 0.000 0.245 208 V C 2.441 178.525 176.094 -0.018 0.000 1.045 208 V CA 1.390 63.672 62.300 -0.030 0.000 1.024 208 V CB -0.443 31.369 31.823 -0.018 0.000 0.651 208 V HN 0.175 nan 8.190 nan 0.000 0.449 209 L N 0.020 121.247 121.223 0.007 0.000 2.141 209 L HA -0.132 4.210 4.340 0.005 0.000 0.209 209 L C 2.711 179.656 176.870 0.126 0.000 1.094 209 L CA 1.369 56.248 54.840 0.066 0.000 0.763 209 L CB -0.807 41.317 42.059 0.109 0.000 0.908 209 L HN 0.375 nan 8.230 nan 0.000 0.437 210 A N 0.242 123.103 122.820 0.068 0.000 1.902 210 A HA -0.158 4.165 4.320 0.005 0.000 0.217 210 A C 2.552 180.170 177.584 0.057 0.000 1.181 210 A CA 1.714 53.795 52.037 0.074 0.000 0.623 210 A CB -0.597 18.413 19.000 0.017 0.000 0.818 210 A HN 0.391 nan 8.150 nan 0.000 0.443 211 A N -0.619 122.207 122.820 0.010 0.000 1.898 211 A HA 0.027 4.350 4.320 0.005 0.000 0.216 211 A C 2.222 179.781 177.584 -0.042 0.000 1.181 211 A CA 1.691 53.722 52.037 -0.010 0.000 0.620 211 A CB -0.902 18.086 19.000 -0.021 0.000 0.819 211 A HN 0.370 nan 8.150 nan 0.000 0.442 212 V N -1.482 118.377 119.914 -0.092 0.000 2.343 212 V HA -0.281 3.842 4.120 0.005 0.000 0.247 212 V C 2.359 178.254 176.094 -0.333 0.000 1.051 212 V CA 2.023 64.181 62.300 -0.236 0.000 1.036 212 V CB -0.987 30.627 31.823 -0.349 0.000 0.654 212 V HN 0.669 nan 8.190 nan 0.000 0.451 213 Y N 0.111 120.396 120.300 -0.024 0.000 2.373 213 Y HA -0.093 4.459 4.550 0.004 0.000 0.293 213 Y C 2.376 178.274 175.900 -0.004 0.000 1.129 213 Y CA 1.435 59.524 58.100 -0.017 0.000 1.226 213 Y CB -0.286 38.164 38.460 -0.016 0.000 1.000 213 Y HN 0.161 nan 8.280 nan 0.000 0.549 214 K N 0.831 121.287 120.400 0.092 0.000 2.097 214 K HA -0.059 4.264 4.320 0.005 0.000 0.205 214 K C 2.121 178.743 176.600 0.038 0.000 1.050 214 K CA 1.355 57.679 56.287 0.062 0.000 0.938 214 K CB -0.556 31.968 32.500 0.041 0.000 0.718 214 K HN 0.147 nan 8.250 nan 0.000 0.442 215 A N 0.753 123.581 122.820 0.013 0.000 1.898 215 A HA -0.058 4.264 4.320 0.005 0.000 0.216 215 A C 2.215 179.835 177.584 0.060 0.000 1.181 215 A CA 1.464 53.526 52.037 0.041 0.000 0.620 215 A CB -0.673 18.310 19.000 -0.029 0.000 0.819 215 A HN 0.309 nan 8.150 nan 0.000 0.442 216 L N -0.547 120.658 121.223 -0.030 0.000 2.083 216 L HA -0.172 4.171 4.340 0.005 0.000 0.209 216 L C 2.940 179.840 176.870 0.051 0.000 1.083 216 L CA 1.556 56.383 54.840 -0.021 0.000 0.752 216 L CB -0.501 41.519 42.059 -0.066 0.000 0.899 216 L HN 0.544 nan 8.230 nan 0.000 0.433 217 S N -0.114 115.624 115.700 0.064 0.000 2.355 217 S HA -0.201 4.272 4.470 0.005 0.000 0.222 217 S C 1.633 176.214 174.600 -0.031 0.000 1.031 217 S CA 1.587 59.822 58.200 0.058 0.000 0.993 217 S CB -0.198 63.044 63.200 0.070 0.000 0.859 217 S HN 0.389 nan 8.310 nan 0.000 0.453 218 D N 0.546 120.910 120.400 -0.059 0.000 2.182 218 D HA -0.089 4.554 4.640 0.005 0.000 0.201 218 D C 1.318 177.312 176.300 -0.510 0.000 0.986 218 D CA 1.098 54.969 54.000 -0.215 0.000 0.847 218 D CB -0.472 40.240 40.800 -0.146 0.000 0.942 218 D HN 0.623 nan 8.370 nan 0.000 0.467 219 H N -0.151 118.729 119.070 -0.317 0.000 2.524 219 H HA 0.036 4.595 4.556 0.006 0.000 0.280 219 H C -0.016 175.171 175.328 -0.236 0.000 1.018 219 H CA 0.152 56.015 56.048 -0.308 0.000 1.165 219 H CB 0.136 29.809 29.762 -0.149 0.000 1.411 219 H HN 0.273 nan 8.280 nan 0.000 0.569 220 H N -0.636 118.491 119.070 0.095 0.000 2.770 220 H HA -0.150 4.408 4.556 0.005 0.000 0.309 220 H C 0.187 175.573 175.328 0.096 0.000 1.206 220 H CA 0.312 56.409 56.048 0.082 0.000 1.147 220 H CB -2.106 27.693 29.762 0.063 0.000 1.422 220 H HN 0.279 nan 8.280 nan 0.000 0.420 221 I N 0.626 121.294 120.570 0.162 0.000 2.519 221 I HA -0.006 4.167 4.170 0.005 0.000 0.287 221 I C 1.084 177.316 176.117 0.192 0.000 1.047 221 I CA -0.544 60.837 61.300 0.136 0.000 1.381 221 I CB 0.173 38.206 38.000 0.054 0.000 1.417 221 I HN 0.145 nan 8.210 nan 0.000 0.540 222 Y N 6.376 126.705 120.300 0.048 0.000 2.600 222 Y HA 0.258 4.810 4.550 0.005 0.000 0.351 222 Y C 0.818 176.747 175.900 0.049 0.000 1.042 222 Y CA -0.269 57.860 58.100 0.049 0.000 1.333 222 Y CB 0.470 38.953 38.460 0.038 0.000 1.172 222 Y HN 0.500 nan 8.280 nan 0.000 0.517 223 L N 3.139 124.274 121.223 -0.146 0.000 2.079 223 L HA -0.208 4.134 4.340 0.005 0.000 0.210 223 L C 1.599 178.274 176.870 -0.326 0.000 1.081 223 L CA 1.511 56.261 54.840 -0.151 0.000 0.752 223 L CB -0.204 41.832 42.059 -0.038 0.000 0.896 223 L HN 0.519 nan 8.230 nan 0.000 0.433 224 E N 0.320 120.114 120.200 -0.677 0.000 2.265 224 E HA -0.112 4.241 4.350 0.005 0.000 0.196 224 E C 1.780 178.115 176.600 -0.442 0.000 0.996 224 E CA 0.995 57.059 56.400 -0.560 0.000 0.832 224 E CB -0.222 29.122 29.700 -0.593 0.000 0.756 224 E HN 0.437 nan 8.360 nan 0.000 0.491 225 G N 0.536 109.021 108.800 -0.524 0.000 3.518 225 G HA2 0.116 4.079 3.960 0.005 0.000 0.273 225 G HA3 0.116 4.079 3.960 0.005 0.000 0.273 225 G C 0.051 174.932 174.900 -0.031 0.000 1.199 225 G CA 0.309 45.389 45.100 -0.034 0.000 0.899 225 G HN 0.235 nan 8.290 nan 0.000 0.533 226 T N -2.385 112.109 114.554 -0.100 0.000 2.838 226 T HA 0.775 5.128 4.350 0.005 0.000 0.292 226 T C -0.939 173.706 174.700 -0.092 0.000 1.113 226 T CA -0.857 61.204 62.100 -0.065 0.000 1.008 226 T CB 2.260 71.103 68.868 -0.041 0.000 1.259 226 T HN -0.051 nan 8.240 nan 0.000 0.520 227 L N 0.818 121.999 121.223 -0.071 0.000 2.409 227 L HA 0.666 5.009 4.340 0.005 0.000 0.262 227 L C -1.498 175.327 176.870 -0.075 0.000 0.992 227 L CA -1.272 53.503 54.840 -0.108 0.000 0.817 227 L CB 2.296 44.268 42.059 -0.144 0.000 1.350 227 L HN 0.640 nan 8.230 nan 0.000 0.411 228 L N 2.820 123.970 121.223 -0.122 0.000 2.307 228 L HA 0.451 4.794 4.340 0.005 0.000 0.284 228 L C -0.414 176.362 176.870 -0.156 0.000 1.023 228 L CA -0.072 54.703 54.840 -0.110 0.000 0.810 228 L CB 1.270 43.261 42.059 -0.113 0.000 1.231 228 L HN 0.545 nan 8.230 nan 0.000 0.423 229 K N 7.333 127.684 120.400 -0.081 0.000 2.562 229 K HA 0.523 4.846 4.320 0.005 0.000 0.206 229 K C -2.754 173.846 176.600 -0.000 0.000 1.033 229 K CA -1.548 54.707 56.287 -0.053 0.000 1.029 229 K CB 0.896 33.404 32.500 0.014 0.000 1.393 229 K HN 0.430 nan 8.250 nan 0.000 0.539 230 P HA 0.185 nan 4.420 nan 0.000 0.288 230 P C -1.251 176.191 177.300 0.235 0.000 1.297 230 P CA -0.738 62.415 63.100 0.088 0.000 0.864 230 P CB 0.950 32.684 31.700 0.056 0.000 1.237 231 N N 0.547 119.366 118.700 0.199 0.000 2.530 231 N HA 0.178 4.921 4.740 0.005 0.000 0.277 231 N C 0.221 175.863 175.510 0.221 0.000 1.168 231 N CA -0.321 52.848 53.050 0.199 0.000 0.979 231 N CB 0.518 39.082 38.487 0.128 0.000 1.141 231 N HN 0.380 nan 8.380 nan 0.000 0.459 232 M N 0.587 120.253 119.600 0.111 0.000 2.198 232 M HA 0.104 4.587 4.480 0.005 0.000 0.315 232 M C -0.010 176.289 176.300 -0.002 0.000 1.134 232 M CA -0.527 54.722 55.300 -0.085 0.000 1.171 232 M CB 0.776 33.214 32.600 -0.270 0.000 1.413 232 M HN 0.221 nan 8.290 nan 0.000 0.467 233 V N 1.717 121.619 119.914 -0.021 0.000 2.389 233 V HA 0.328 4.451 4.120 0.005 0.000 0.264 233 V C 0.355 176.420 176.094 -0.049 0.000 1.049 233 V CA -0.172 62.125 62.300 -0.004 0.000 0.932 233 V CB 0.270 32.096 31.823 0.005 0.000 1.011 233 V HN 1.009 nan 8.190 nan 0.000 0.475 234 T N 4.242 118.774 114.554 -0.036 0.000 2.865 234 T HA 0.673 5.026 4.350 0.005 0.000 0.294 234 T C -3.035 171.603 174.700 -0.104 0.000 1.119 234 T CA -2.058 59.990 62.100 -0.087 0.000 1.007 234 T CB 2.693 71.538 68.868 -0.038 0.000 1.225 234 T HN 0.373 nan 8.240 nan 0.000 0.515 235 P HA 0.349 nan 4.420 nan 0.000 0.274 235 P C 0.498 177.651 177.300 -0.244 0.000 1.256 235 P CA -0.084 62.895 63.100 -0.200 0.000 0.795 235 P CB 0.158 31.798 31.700 -0.100 0.000 1.038 236 G N -0.629 107.819 108.800 -0.586 0.000 2.544 236 G HA2 -0.060 3.903 3.960 0.005 0.000 0.242 236 G HA3 -0.060 3.903 3.960 0.005 0.000 0.242 236 G C 0.858 175.574 174.900 -0.306 0.000 1.247 236 G CA 0.060 44.734 45.100 -0.710 0.000 0.840 236 G HN 0.675 nan 8.290 nan 0.000 0.578 237 H N 1.181 120.041 119.070 -0.349 0.000 2.426 237 H HA -0.082 4.481 4.556 0.012 0.000 0.298 237 H C 2.265 177.390 175.328 -0.338 0.000 1.107 237 H CA 2.292 58.063 56.048 -0.460 0.000 1.298 237 H CB 0.278 29.444 29.762 -0.994 0.000 1.377 237 H HN 0.454 nan 8.280 nan 0.000 0.519 238 A N -0.826 121.838 122.820 -0.260 0.000 2.423 238 A HA 0.200 4.523 4.320 0.005 0.000 0.246 238 A C 0.607 178.089 177.584 -0.171 0.000 1.278 238 A CA 0.047 51.954 52.037 -0.216 0.000 0.903 238 A CB -0.874 18.067 19.000 -0.098 0.000 0.997 238 A HN 0.472 nan 8.150 nan 0.000 0.510 239 C N 1.250 120.439 119.300 -0.185 0.000 2.662 239 C HA 0.341 4.804 4.460 0.005 0.000 0.420 239 C C 2.340 177.272 174.990 -0.096 0.000 1.314 239 C CA 0.859 59.808 59.018 -0.116 0.000 1.963 239 C CB 0.085 27.777 27.740 -0.081 0.000 2.686 239 C HN 0.702 nan 8.230 nan 0.000 0.609 240 T N 1.663 116.174 114.554 -0.073 0.000 2.894 240 T HA -0.024 4.328 4.350 0.005 0.000 0.258 240 T C 0.860 175.499 174.700 -0.102 0.000 1.043 240 T CA 0.521 62.572 62.100 -0.083 0.000 1.141 240 T CB -0.361 68.465 68.868 -0.069 0.000 0.873 240 T HN 0.849 nan 8.240 nan 0.000 0.449 241 Q N 1.554 121.293 119.800 -0.103 0.000 2.286 241 Q HA 0.186 4.528 4.340 0.005 0.000 0.290 241 Q C -0.619 175.187 176.000 -0.325 0.000 1.049 241 Q CA 0.001 55.667 55.803 -0.228 0.000 0.923 241 Q CB 0.501 29.091 28.738 -0.247 0.000 1.183 241 Q HN 0.152 nan 8.270 nan 0.000 0.383 242 K N 2.504 122.663 120.400 -0.402 0.000 2.098 242 K HA 0.383 4.706 4.320 0.005 0.000 0.258 242 K C -1.719 174.544 176.600 -0.562 0.000 0.973 242 K CA -0.055 56.041 56.287 -0.318 0.000 0.898 242 K CB 0.779 33.161 32.500 -0.198 0.000 1.057 242 K HN 0.445 nan 8.250 nan 0.000 0.447 243 Y N -0.349 119.890 120.300 -0.102 0.000 2.553 243 Y HA 0.319 4.871 4.550 0.004 0.000 0.347 243 Y C 0.195 176.002 175.900 -0.156 0.000 1.019 243 Y CA -0.914 57.127 58.100 -0.099 0.000 1.032 243 Y CB 2.021 40.436 38.460 -0.076 0.000 1.284 243 Y HN 0.677 nan 8.280 nan 0.000 0.466 244 S N -0.130 115.582 115.700 0.020 0.000 2.681 244 S HA 0.225 4.698 4.470 0.005 0.000 0.270 244 S C 0.489 175.020 174.600 -0.115 0.000 1.209 244 S CA -0.544 57.589 58.200 -0.111 0.000 0.988 244 S CB 0.608 63.791 63.200 -0.028 0.000 1.006 244 S HN 0.770 nan 8.310 nan 0.000 0.558 245 H N 0.451 119.550 119.070 0.049 0.000 2.462 245 H HA 0.038 4.596 4.556 0.003 0.000 0.292 245 H C 1.596 176.944 175.328 0.033 0.000 1.049 245 H CA 1.532 57.601 56.048 0.036 0.000 1.334 245 H CB -0.205 29.577 29.762 0.034 0.000 1.404 245 H HN 0.672 nan 8.280 nan 0.000 0.544 246 E N 1.011 121.293 120.200 0.136 0.000 2.106 246 E HA -0.100 4.253 4.350 0.005 0.000 0.192 246 E C 2.151 178.795 176.600 0.074 0.000 0.984 246 E CA 0.718 57.175 56.400 0.095 0.000 0.806 246 E CB -0.009 29.737 29.700 0.077 0.000 0.750 246 E HN 0.586 nan 8.360 nan 0.000 0.458 247 E N 0.048 120.292 120.200 0.072 0.000 2.107 247 E HA -0.082 4.270 4.350 0.005 0.000 0.191 247 E C 2.081 178.698 176.600 0.028 0.000 0.982 247 E CA 0.625 57.067 56.400 0.070 0.000 0.809 247 E CB -0.077 29.704 29.700 0.135 0.000 0.756 247 E HN 0.258 nan 8.360 nan 0.000 0.459 248 I N 1.243 121.824 120.570 0.018 0.000 2.226 248 I HA -0.261 3.912 4.170 0.005 0.000 0.245 248 I C 2.562 178.674 176.117 -0.008 0.000 1.100 248 I CA 0.916 62.203 61.300 -0.022 0.000 1.374 248 I CB -0.297 37.703 38.000 -0.001 0.000 1.057 248 I HN 0.084 nan 8.210 nan 0.000 0.413 249 A N 0.288 123.124 122.820 0.027 0.000 1.902 249 A HA -0.268 4.054 4.320 0.005 0.000 0.217 249 A C 2.256 179.870 177.584 0.050 0.000 1.181 249 A CA 1.871 53.927 52.037 0.032 0.000 0.623 249 A CB -0.554 18.482 19.000 0.059 0.000 0.818 249 A HN 0.383 nan 8.150 nan 0.000 0.443 250 M N 0.254 119.885 119.600 0.051 0.000 2.086 250 M HA 0.008 4.490 4.480 0.005 0.000 0.261 250 M C 2.135 178.467 176.300 0.055 0.000 1.067 250 M CA 1.787 57.122 55.300 0.058 0.000 1.116 250 M CB -0.663 31.969 32.600 0.055 0.000 1.348 250 M HN 0.352 nan 8.290 nan 0.000 0.407 251 A N -1.367 121.471 122.820 0.031 0.000 1.930 251 A HA -0.114 4.209 4.320 0.005 0.000 0.217 251 A C 2.180 179.788 177.584 0.040 0.000 1.175 251 A CA 2.159 54.210 52.037 0.024 0.000 0.627 251 A CB -1.298 17.688 19.000 -0.023 0.000 0.815 251 A HN 0.566 nan 8.150 nan 0.000 0.443 252 T N -0.379 114.196 114.554 0.035 0.000 2.701 252 T HA -0.104 4.249 4.350 0.005 0.000 0.263 252 T C 1.894 176.670 174.700 0.127 0.000 1.040 252 T CA 1.645 63.780 62.100 0.059 0.000 1.147 252 T CB -0.449 68.409 68.868 -0.018 0.000 0.865 252 T HN 0.135 nan 8.240 nan 0.000 0.426 253 V N 1.651 121.652 119.914 0.145 0.000 2.407 253 V HA -0.178 3.945 4.120 0.005 0.000 0.248 253 V C 2.758 178.970 176.094 0.196 0.000 1.055 253 V CA 1.909 64.338 62.300 0.213 0.000 1.049 253 V CB -1.128 30.816 31.823 0.201 0.000 0.662 253 V HN 0.548 nan 8.190 nan 0.000 0.455 254 T N 0.416 115.049 114.554 0.133 0.000 2.737 254 T HA -0.131 4.222 4.350 0.005 0.000 0.265 254 T C 2.107 176.872 174.700 0.109 0.000 1.038 254 T CA 1.601 63.769 62.100 0.113 0.000 1.144 254 T CB -0.422 68.495 68.868 0.082 0.000 0.866 254 T HN 0.567 nan 8.240 nan 0.000 0.434 255 A N 1.244 124.119 122.820 0.090 0.000 1.908 255 A HA -0.015 4.307 4.320 0.005 0.000 0.218 255 A C 2.308 179.934 177.584 0.069 0.000 1.181 255 A CA 1.262 53.340 52.037 0.069 0.000 0.627 255 A CB -0.867 18.167 19.000 0.057 0.000 0.818 255 A HN 0.478 nan 8.150 nan 0.000 0.445 256 L N -1.371 119.901 121.223 0.080 0.000 2.056 256 L HA -0.165 4.178 4.340 0.005 0.000 0.207 256 L C 2.833 179.818 176.870 0.190 0.000 1.078 256 L CA 1.459 56.298 54.840 -0.003 0.000 0.749 256 L CB -0.484 41.473 42.059 -0.170 0.000 0.901 256 L HN 0.335 nan 8.230 nan 0.000 0.433 257 R N -0.070 120.641 120.500 0.351 0.000 2.120 257 R HA -0.115 4.228 4.340 0.005 0.000 0.234 257 R C 2.189 178.602 176.300 0.189 0.000 1.123 257 R CA 1.061 57.376 56.100 0.357 0.000 0.975 257 R CB -0.163 30.270 30.300 0.220 0.000 0.866 257 R HN 0.325 nan 8.270 nan 0.000 0.446 258 R N -0.529 120.046 120.500 0.125 0.000 2.313 258 R HA 0.004 4.346 4.340 0.005 0.000 0.199 258 R C 1.280 177.610 176.300 0.050 0.000 0.958 258 R CA 1.413 57.556 56.100 0.072 0.000 1.047 258 R CB 0.419 30.752 30.300 0.054 0.000 0.955 258 R HN 0.343 nan 8.270 nan 0.000 0.481 259 T N -5.106 109.476 114.554 0.047 0.000 3.098 259 T HA 0.145 4.498 4.350 0.005 0.000 0.256 259 T C 0.418 175.052 174.700 -0.111 0.000 0.921 259 T CA -0.321 61.786 62.100 0.011 0.000 0.916 259 T CB 0.273 69.169 68.868 0.046 0.000 1.246 259 T HN -0.174 nan 8.240 nan 0.000 0.511 260 V N 4.553 124.380 119.914 -0.144 0.000 2.389 260 V HA 0.401 4.524 4.120 0.005 0.000 0.264 260 V C -2.496 173.549 176.094 -0.081 0.000 1.049 260 V CA -1.914 60.142 62.300 -0.407 0.000 0.932 260 V CB 0.542 32.034 31.823 -0.552 0.000 1.011 260 V HN 0.255 nan 8.190 nan 0.000 0.475 261 P HA 0.140 nan 4.420 nan 0.000 0.266 261 P C -2.037 175.341 177.300 0.129 0.000 1.195 261 P CA -1.079 61.976 63.100 -0.075 0.000 0.768 261 P CB 0.190 31.791 31.700 -0.164 0.000 0.838 262 P HA -0.194 nan 4.420 nan 0.000 0.219 262 P C 1.145 178.469 177.300 0.041 0.000 1.146 262 P CA 1.579 64.663 63.100 -0.026 0.000 0.808 262 P CB -0.270 31.354 31.700 -0.127 0.000 0.779 263 A N -0.681 122.149 122.820 0.016 0.000 2.019 263 A HA -0.082 4.240 4.320 0.005 0.000 0.219 263 A C 1.085 178.657 177.584 -0.020 0.000 1.164 263 A CA 0.760 52.788 52.037 -0.014 0.000 0.644 263 A CB -1.374 17.602 19.000 -0.040 0.000 0.805 263 A HN 0.042 nan 8.150 nan 0.000 0.449 264 V N 1.293 121.226 119.914 0.031 0.000 2.540 264 V HA -0.024 4.099 4.120 0.005 0.000 0.297 264 V C 1.669 177.773 176.094 0.016 0.000 1.024 264 V CA 0.952 63.250 62.300 -0.003 0.000 1.105 264 V CB 0.513 32.306 31.823 -0.050 0.000 0.938 264 V HN 0.561 nan 8.190 nan 0.000 0.482 265 T N 3.600 118.081 114.554 -0.122 0.000 2.821 265 T HA 0.104 4.456 4.350 0.005 0.000 0.267 265 T C 0.749 175.352 174.700 -0.162 0.000 1.046 265 T CA 1.413 63.369 62.100 -0.241 0.000 1.139 265 T CB -0.008 68.563 68.868 -0.496 0.000 0.871 265 T HN 0.973 nan 8.240 nan 0.000 0.454 266 G N -0.429 108.280 108.800 -0.152 0.000 2.673 266 G HA2 0.511 4.474 3.960 0.005 0.000 0.292 266 G HA3 0.511 4.474 3.960 0.005 0.000 0.292 266 G C -1.993 172.763 174.900 -0.240 0.000 1.450 266 G CA -0.633 44.377 45.100 -0.150 0.000 0.837 266 G HN 0.074 nan 8.290 nan 0.000 0.505 267 V N 1.341 121.071 119.914 -0.307 0.000 2.357 267 V HA 0.628 4.751 4.120 0.005 0.000 0.284 267 V C 0.186 175.960 176.094 -0.533 0.000 1.018 267 V CA -0.424 61.574 62.300 -0.502 0.000 0.841 267 V CB 1.436 32.820 31.823 -0.732 0.000 0.991 267 V HN 1.050 nan 8.190 nan 0.000 0.437 268 T N 2.076 116.364 114.554 -0.443 0.000 2.963 268 T HA 0.588 4.941 4.350 0.005 0.000 0.343 268 T C -0.502 174.078 174.700 -0.201 0.000 1.146 268 T CA -0.418 61.492 62.100 -0.317 0.000 1.016 268 T CB -0.134 68.588 68.868 -0.243 0.000 1.046 268 T HN 0.121 nan 8.240 nan 0.000 0.496 269 F N 3.528 123.505 119.950 0.045 0.000 2.572 269 F HA 0.369 4.897 4.527 0.000 0.000 0.370 269 F C 0.815 176.795 175.800 0.300 0.000 1.103 269 F CA -1.282 56.813 58.000 0.158 0.000 1.286 269 F CB 0.216 39.348 39.000 0.219 0.000 1.105 269 F HN 0.558 nan 8.300 nan 0.000 0.583 270 L N 0.474 121.967 121.223 0.450 0.000 2.399 270 L HA 0.501 4.844 4.340 0.005 0.000 0.266 270 L C 0.894 177.949 176.870 0.309 0.000 1.114 270 L CA -0.186 54.871 54.840 0.363 0.000 0.804 270 L CB 0.706 42.891 42.059 0.210 0.000 1.146 270 L HN 0.599 nan 8.230 nan 0.000 0.451 271 S N -0.481 115.278 115.700 0.097 0.000 2.478 271 S HA 0.178 4.651 4.470 0.005 0.000 0.222 271 S C 1.455 176.021 174.600 -0.058 0.000 1.008 271 S CA 0.128 58.199 58.200 -0.214 0.000 0.928 271 S CB -0.810 62.023 63.200 -0.612 0.000 0.781 271 S HN 1.614 nan 8.310 nan 0.000 0.518 272 G N 1.292 110.104 108.800 0.020 0.000 2.379 272 G HA2 0.053 4.015 3.960 0.005 0.000 0.297 272 G HA3 0.053 4.015 3.960 0.005 0.000 0.297 272 G C 1.050 175.994 174.900 0.073 0.000 1.004 272 G CA 0.572 45.703 45.100 0.052 0.000 0.921 272 G HN 1.811 nan 8.290 nan 0.000 0.511 273 G N -2.179 106.642 108.800 0.035 0.000 2.213 273 G HA2 -0.221 3.742 3.960 0.005 0.000 0.226 273 G HA3 -0.221 3.742 3.960 0.005 0.000 0.226 273 G C 0.478 175.434 174.900 0.093 0.000 0.992 273 G CA 0.711 45.864 45.100 0.087 0.000 0.632 273 G HN 1.093 nan 8.290 nan 0.000 0.511 274 Q N 1.229 121.050 119.800 0.036 0.000 2.474 274 Q HA 0.477 4.820 4.340 0.005 0.000 0.256 274 Q C 1.144 177.135 176.000 -0.016 0.000 1.048 274 Q CA 0.460 56.272 55.803 0.015 0.000 0.922 274 Q CB 0.694 29.410 28.738 -0.036 0.000 1.288 274 Q HN 0.730 nan 8.270 nan 0.000 0.484 275 S N 0.090 115.793 115.700 0.004 0.000 2.600 275 S HA 0.026 4.499 4.470 0.005 0.000 0.265 275 S C 0.671 175.243 174.600 -0.046 0.000 1.325 275 S CA -0.498 57.702 58.200 -0.000 0.000 1.002 275 S CB 0.844 64.060 63.200 0.027 0.000 0.921 275 S HN 0.651 nan 8.310 nan 0.000 0.554 276 E N 0.421 120.601 120.200 -0.034 0.000 2.085 276 E HA -0.206 4.147 4.350 0.005 0.000 0.194 276 E C 1.790 178.357 176.600 -0.053 0.000 0.994 276 E CA 1.478 57.846 56.400 -0.054 0.000 0.801 276 E CB -0.159 29.533 29.700 -0.012 0.000 0.743 276 E HN 0.802 nan 8.360 nan 0.000 0.453 277 E N 1.213 121.408 120.200 -0.009 0.000 2.072 277 E HA -0.187 4.166 4.350 0.005 0.000 0.190 277 E C 1.863 178.467 176.600 0.007 0.000 0.982 277 E CA 1.194 57.608 56.400 0.023 0.000 0.803 277 E CB 0.011 29.744 29.700 0.055 0.000 0.755 277 E HN 0.266 nan 8.360 nan 0.000 0.453 278 E N -0.494 119.709 120.200 0.005 0.000 2.077 278 E HA -0.187 4.166 4.350 0.005 0.000 0.193 278 E C 1.911 178.495 176.600 -0.028 0.000 0.989 278 E CA 1.017 57.426 56.400 0.016 0.000 0.800 278 E CB -0.202 29.534 29.700 0.059 0.000 0.746 278 E HN 0.296 nan 8.360 nan 0.000 0.452 279 A N 0.481 123.252 122.820 -0.082 0.000 1.902 279 A HA -0.170 4.152 4.320 0.005 0.000 0.217 279 A C 2.359 179.939 177.584 -0.007 0.000 1.181 279 A CA 1.884 53.839 52.037 -0.137 0.000 0.623 279 A CB -0.510 18.215 19.000 -0.458 0.000 0.818 279 A HN 0.283 nan 8.150 nan 0.000 0.443 280 S N -0.132 115.538 115.700 -0.050 0.000 2.345 280 S HA -0.070 4.403 4.470 0.005 0.000 0.220 280 S C 1.832 176.402 174.600 -0.050 0.000 1.031 280 S CA 1.363 59.485 58.200 -0.130 0.000 0.996 280 S CB -0.499 62.449 63.200 -0.419 0.000 0.882 280 S HN 0.538 nan 8.310 nan 0.000 0.445 281 I N 2.329 122.896 120.570 -0.005 0.000 2.208 281 I HA -0.236 3.937 4.170 0.005 0.000 0.245 281 I C 2.177 178.236 176.117 -0.096 0.000 1.097 281 I CA 0.990 62.261 61.300 -0.049 0.000 1.363 281 I CB -0.517 37.291 38.000 -0.320 0.000 1.051 281 I HN 0.248 nan 8.210 nan 0.000 0.413 282 N N 0.800 119.458 118.700 -0.070 0.000 2.084 282 N HA -0.165 4.577 4.740 0.005 0.000 0.190 282 N C 1.835 177.339 175.510 -0.011 0.000 1.030 282 N CA 1.132 54.176 53.050 -0.009 0.000 0.849 282 N CB -0.509 37.980 38.487 0.004 0.000 1.012 282 N HN 0.203 nan 8.380 nan 0.000 0.423 283 L N 2.003 123.238 121.223 0.019 0.000 2.127 283 L HA -0.087 4.256 4.340 0.005 0.000 0.211 283 L C 1.744 178.666 176.870 0.088 0.000 1.089 283 L CA 1.617 56.499 54.840 0.071 0.000 0.757 283 L CB -0.914 41.243 42.059 0.165 0.000 0.899 283 L HN 0.229 nan 8.230 nan 0.000 0.434 284 N N -0.356 118.390 118.700 0.076 0.000 2.171 284 N HA -0.155 4.588 4.740 0.005 0.000 0.184 284 N C 1.766 177.327 175.510 0.084 0.000 1.021 284 N CA 1.275 54.386 53.050 0.102 0.000 0.854 284 N CB 0.091 38.673 38.487 0.157 0.000 0.994 284 N HN 0.485 nan 8.380 nan 0.000 0.426 285 A N 1.340 124.198 122.820 0.063 0.000 1.933 285 A HA -0.041 4.282 4.320 0.005 0.000 0.218 285 A C 2.302 179.932 177.584 0.076 0.000 1.175 285 A CA 0.696 52.776 52.037 0.071 0.000 0.628 285 A CB -0.531 18.522 19.000 0.088 0.000 0.814 285 A HN 0.344 nan 8.150 nan 0.000 0.444 286 I N 0.003 120.614 120.570 0.069 0.000 2.179 286 I HA -0.257 3.915 4.170 0.005 0.000 0.242 286 I C 2.067 178.265 176.117 0.136 0.000 1.088 286 I CA 1.208 62.564 61.300 0.093 0.000 1.357 286 I CB -0.357 37.683 38.000 0.066 0.000 1.051 286 I HN 0.353 nan 8.210 nan 0.000 0.409 287 N N 0.760 119.541 118.700 0.135 0.000 2.459 287 N HA -0.109 4.634 4.740 0.005 0.000 0.181 287 N C 1.438 177.007 175.510 0.098 0.000 1.046 287 N CA 0.901 54.030 53.050 0.131 0.000 0.904 287 N CB 0.088 38.651 38.487 0.127 0.000 0.964 287 N HN 0.429 nan 8.380 nan 0.000 0.444 288 K N 0.023 120.475 120.400 0.086 0.000 2.393 288 K HA 0.099 4.422 4.320 0.005 0.000 0.193 288 K C 0.489 177.128 176.600 0.065 0.000 1.026 288 K CA -0.224 56.104 56.287 0.068 0.000 1.064 288 K CB 0.361 32.898 32.500 0.061 0.000 0.833 288 K HN 0.018 nan 8.250 nan 0.000 0.521 289 C N 2.772 122.118 119.300 0.077 0.000 2.592 289 C HA 0.054 4.517 4.460 0.005 0.000 0.408 289 C C -1.082 173.944 174.990 0.061 0.000 1.436 289 C CA -1.620 57.442 59.018 0.073 0.000 1.595 289 C CB 0.318 28.113 27.740 0.092 0.000 2.487 289 C HN 0.326 nan 8.230 nan 0.000 0.610 290 P HA -0.113 nan 4.420 nan 0.000 0.217 290 P C 0.236 177.552 177.300 0.027 0.000 1.148 290 P CA 1.105 64.225 63.100 0.034 0.000 0.828 290 P CB -0.074 31.644 31.700 0.030 0.000 0.783 291 L N -0.785 120.460 121.223 0.037 0.000 2.483 291 L HA -0.026 4.317 4.340 0.005 0.000 0.275 291 L C 0.973 177.844 176.870 0.003 0.000 1.220 291 L CA -0.352 54.504 54.840 0.027 0.000 0.833 291 L CB -0.268 41.822 42.059 0.051 0.000 1.102 291 L HN -0.067 nan 8.230 nan 0.000 0.490 292 L N 3.001 124.203 121.223 -0.036 0.000 2.462 292 L HA 0.069 4.412 4.340 0.005 0.000 0.272 292 L C 0.030 176.791 176.870 -0.182 0.000 1.166 292 L CA 0.410 55.190 54.840 -0.099 0.000 0.880 292 L CB 0.154 42.141 42.059 -0.120 0.000 1.142 292 L HN 0.560 nan 8.230 nan 0.000 0.473 293 K N 5.735 125.997 120.400 -0.229 0.000 2.575 293 K HA 0.263 4.586 4.320 0.005 0.000 0.236 293 K C -1.793 174.457 176.600 -0.583 0.000 0.976 293 K CA -1.270 54.772 56.287 -0.407 0.000 0.985 293 K CB 1.401 33.914 32.500 0.022 0.000 1.198 293 K HN 0.352 nan 8.250 nan 0.000 0.464 294 P HA -0.066 nan 4.420 nan 0.000 0.247 294 P C -0.912 176.007 177.300 -0.634 0.000 1.225 294 P CA 0.259 62.864 63.100 -0.826 0.000 0.768 294 P CB 0.156 31.346 31.700 -0.850 0.000 1.020 295 W N -0.756 120.514 121.300 -0.050 0.000 3.033 295 W HA 0.669 5.333 4.660 0.007 0.000 0.336 295 W C -0.605 175.873 176.519 -0.068 0.000 1.173 295 W CA -1.728 55.570 57.345 -0.077 0.000 1.185 295 W CB 0.962 30.357 29.460 -0.108 0.000 1.425 295 W HN -0.218 nan 8.180 nan 0.000 0.536 296 A N 2.291 125.217 122.820 0.177 0.000 2.498 296 A HA 0.488 4.811 4.320 0.005 0.000 0.239 296 A C -0.619 177.014 177.584 0.082 0.000 1.068 296 A CA 0.102 52.189 52.037 0.083 0.000 0.766 296 A CB 0.235 19.227 19.000 -0.013 0.000 1.003 296 A HN 0.639 nan 8.150 nan 0.000 0.497 297 L N 2.946 124.229 121.223 0.100 0.000 2.353 297 L HA 0.477 4.820 4.340 0.005 0.000 0.270 297 L C 0.381 177.325 176.870 0.124 0.000 1.003 297 L CA -0.139 54.768 54.840 0.112 0.000 0.862 297 L CB 1.471 43.697 42.059 0.279 0.000 1.221 297 L HN 0.927 nan 8.230 nan 0.000 0.430 298 T N 1.608 116.175 114.554 0.022 0.000 2.565 298 T HA 0.673 5.026 4.350 0.005 0.000 0.266 298 T C -1.307 173.431 174.700 0.063 0.000 0.905 298 T CA -0.338 61.794 62.100 0.054 0.000 1.122 298 T CB 1.163 69.947 68.868 -0.141 0.000 1.437 298 T HN 0.210 nan 8.240 nan 0.000 0.506 299 F N 0.038 119.849 119.950 -0.232 0.000 2.556 299 F HA 0.860 5.386 4.527 -0.001 0.000 0.327 299 F C -0.007 175.585 175.800 -0.346 0.000 1.059 299 F CA -1.218 56.489 58.000 -0.489 0.000 0.953 299 F CB 1.758 39.998 39.000 -1.267 0.000 1.227 299 F HN 0.367 nan 8.300 nan 0.000 0.478 300 S N 1.811 117.430 115.700 -0.136 0.000 2.440 300 S HA 0.387 4.860 4.470 0.005 0.000 0.142 300 S C -1.842 172.948 174.600 0.317 0.000 1.578 300 S CA -0.415 57.789 58.200 0.008 0.000 1.260 300 S CB -0.671 62.534 63.200 0.007 0.000 1.407 300 S HN 0.505 nan 8.310 nan 0.000 0.392 301 Y N 0.910 121.395 120.300 0.308 0.000 2.310 301 Y HA 0.624 5.179 4.550 0.008 0.000 0.326 301 Y C 1.321 177.316 175.900 0.158 0.000 1.151 301 Y CA -0.521 57.713 58.100 0.224 0.000 1.195 301 Y CB 1.077 39.664 38.460 0.212 0.000 1.210 301 Y HN 0.466 nan 8.280 nan 0.000 0.483 302 G N 2.354 111.314 108.800 0.267 0.000 2.651 302 G HA2 0.014 3.977 3.960 0.005 0.000 0.226 302 G HA3 0.014 3.977 3.960 0.005 0.000 0.226 302 G C 1.418 176.393 174.900 0.126 0.000 1.542 302 G CA -0.175 45.019 45.100 0.156 0.000 0.868 302 G HN 0.538 nan 8.290 nan 0.000 0.588 303 R N 0.672 121.215 120.500 0.072 0.000 2.091 303 R HA 0.011 4.354 4.340 0.005 0.000 0.238 303 R C 2.745 179.066 176.300 0.035 0.000 1.136 303 R CA 1.262 57.388 56.100 0.043 0.000 0.959 303 R CB -0.393 29.910 30.300 0.006 0.000 0.856 303 R HN 0.333 nan 8.270 nan 0.000 0.437 304 A N 0.305 123.107 122.820 -0.029 0.000 2.225 304 A HA -0.050 4.273 4.320 0.005 0.000 0.215 304 A C 1.754 179.383 177.584 0.075 0.000 1.164 304 A CA 0.997 52.983 52.037 -0.084 0.000 0.710 304 A CB -0.147 18.568 19.000 -0.474 0.000 0.780 304 A HN 0.230 nan 8.150 nan 0.000 0.473 305 L N -2.517 118.811 121.223 0.174 0.000 2.781 305 L HA 0.114 4.457 4.340 0.005 0.000 0.245 305 L C 1.967 178.981 176.870 0.240 0.000 1.118 305 L CA 0.300 55.285 54.840 0.241 0.000 0.918 305 L CB 0.240 42.510 42.059 0.350 0.000 1.246 305 L HN 0.367 nan 8.230 nan 0.000 0.526 306 Q N -0.743 119.158 119.800 0.168 0.000 2.280 306 Q HA 0.233 4.576 4.340 0.005 0.000 0.228 306 Q C 2.101 178.196 176.000 0.158 0.000 0.857 306 Q CA 0.489 56.394 55.803 0.169 0.000 0.939 306 Q CB 0.701 29.548 28.738 0.182 0.000 1.114 306 Q HN 0.388 nan 8.270 nan 0.000 0.514 307 A N 1.304 124.192 122.820 0.113 0.000 1.863 307 A HA -0.289 4.034 4.320 0.005 0.000 0.218 307 A C 2.204 179.849 177.584 0.101 0.000 1.233 307 A CA 2.362 54.452 52.037 0.088 0.000 0.655 307 A CB -0.952 18.084 19.000 0.059 0.000 0.839 307 A HN 0.283 nan 8.150 nan 0.000 0.454 308 S N -0.315 115.446 115.700 0.102 0.000 2.382 308 S HA -0.027 4.446 4.470 0.005 0.000 0.228 308 S C 2.280 176.966 174.600 0.143 0.000 1.027 308 S CA 1.314 59.578 58.200 0.106 0.000 0.991 308 S CB -0.582 62.673 63.200 0.093 0.000 0.823 308 S HN 0.856 nan 8.310 nan 0.000 0.469 309 A N 1.503 124.429 122.820 0.175 0.000 1.877 309 A HA -0.049 4.273 4.320 0.005 0.000 0.216 309 A C 2.118 179.875 177.584 0.288 0.000 1.186 309 A CA 1.426 53.595 52.037 0.219 0.000 0.620 309 A CB -0.835 18.292 19.000 0.210 0.000 0.822 309 A HN 0.412 nan 8.150 nan 0.000 0.443 310 L N 0.076 121.462 121.223 0.273 0.000 2.079 310 L HA -0.182 4.161 4.340 0.005 0.000 0.210 310 L C 2.309 179.310 176.870 0.218 0.000 1.081 310 L CA 2.664 57.649 54.840 0.242 0.000 0.752 310 L CB -0.486 41.623 42.059 0.082 0.000 0.896 310 L HN 0.515 nan 8.230 nan 0.000 0.433 311 K N -0.804 119.688 120.400 0.153 0.000 2.001 311 K HA -0.119 4.204 4.320 0.005 0.000 0.208 311 K C 2.003 178.676 176.600 0.121 0.000 1.048 311 K CA 1.248 57.596 56.287 0.101 0.000 0.932 311 K CB -0.298 32.248 32.500 0.076 0.000 0.715 311 K HN 0.371 nan 8.250 nan 0.000 0.437 312 A N 0.554 123.470 122.820 0.160 0.000 2.024 312 A HA -0.184 4.138 4.320 0.005 0.000 0.220 312 A C 1.834 179.558 177.584 0.233 0.000 1.164 312 A CA 1.409 53.544 52.037 0.164 0.000 0.643 312 A CB -0.876 18.222 19.000 0.163 0.000 0.806 312 A HN 0.746 nan 8.150 nan 0.000 0.451 313 W N 0.062 121.413 121.300 0.086 0.000 2.413 313 W HA 0.175 4.817 4.660 -0.029 0.000 0.315 313 W C 1.628 178.185 176.519 0.062 0.000 1.186 313 W CA 1.826 59.236 57.345 0.108 0.000 1.326 313 W CB -0.727 28.830 29.460 0.161 0.000 1.153 313 W HN 0.710 nan 8.180 nan 0.000 0.489 314 G N -0.114 108.572 108.800 -0.190 0.000 2.203 314 G HA2 -0.121 3.841 3.960 0.005 0.000 0.263 314 G HA3 -0.121 3.841 3.960 0.005 0.000 0.263 314 G C 1.333 175.731 174.900 -0.836 0.000 1.012 314 G CA 1.259 46.112 45.100 -0.412 0.000 0.749 314 G HN 1.599 nan 8.290 nan 0.000 0.512 315 G N -1.356 106.277 108.800 -1.944 0.000 2.212 315 G HA2 -0.314 3.649 3.960 0.005 0.000 0.266 315 G HA3 -0.314 3.649 3.960 0.005 0.000 0.266 315 G C 0.366 174.734 174.900 -0.887 0.000 0.978 315 G CA 1.215 45.200 45.100 -1.858 0.000 0.632 315 G HN 1.123 nan 8.290 nan 0.000 0.537 316 K N 0.948 120.972 120.400 -0.627 0.000 2.262 316 K HA 0.359 4.682 4.320 0.005 0.000 0.282 316 K C 1.578 178.206 176.600 0.048 0.000 1.066 316 K CA 0.017 56.178 56.287 -0.210 0.000 0.901 316 K CB 1.080 33.500 32.500 -0.133 0.000 1.089 316 K HN 0.472 nan 8.250 nan 0.000 0.476 317 K N 1.774 122.196 120.400 0.036 0.000 2.211 317 K HA -0.227 4.096 4.320 0.005 0.000 0.204 317 K C 0.534 177.280 176.600 0.243 0.000 1.047 317 K CA 1.552 57.933 56.287 0.156 0.000 0.935 317 K CB 0.044 32.498 32.500 -0.076 0.000 0.728 317 K HN 0.381 nan 8.250 nan 0.000 0.452 318 E N 1.275 121.557 120.200 0.138 0.000 2.265 318 E HA -0.128 4.225 4.350 0.005 0.000 0.196 318 E C 0.670 177.365 176.600 0.160 0.000 0.996 318 E CA 1.220 57.695 56.400 0.125 0.000 0.832 318 E CB -0.200 29.542 29.700 0.070 0.000 0.756 318 E HN 0.511 nan 8.360 nan 0.000 0.491 319 N N -0.026 118.802 118.700 0.213 0.000 2.314 319 N HA 0.048 4.790 4.740 0.005 0.000 0.200 319 N C 0.952 176.646 175.510 0.307 0.000 1.135 319 N CA -0.089 53.102 53.050 0.234 0.000 0.835 319 N CB 0.174 38.797 38.487 0.226 0.000 0.989 319 N HN 0.056 nan 8.380 nan 0.000 0.478 320 L N 0.909 122.328 121.223 0.326 0.000 1.971 320 L HA -0.220 4.123 4.340 0.005 0.000 0.215 320 L C 1.805 178.767 176.870 0.152 0.000 1.072 320 L CA 1.921 56.921 54.840 0.267 0.000 0.758 320 L CB -0.257 41.956 42.059 0.257 0.000 0.889 320 L HN 0.001 nan 8.230 nan 0.000 0.433 321 K N -0.096 120.383 120.400 0.130 0.000 2.032 321 K HA -0.116 4.207 4.320 0.005 0.000 0.209 321 K C 2.129 178.789 176.600 0.100 0.000 1.048 321 K CA 1.570 57.913 56.287 0.094 0.000 0.927 321 K CB -0.984 31.566 32.500 0.082 0.000 0.712 321 K HN 0.524 nan 8.250 nan 0.000 0.441 322 A N 1.628 124.518 122.820 0.117 0.000 1.883 322 A HA -0.151 4.172 4.320 0.005 0.000 0.217 322 A C 2.475 180.137 177.584 0.131 0.000 1.186 322 A CA 2.414 54.519 52.037 0.114 0.000 0.624 322 A CB -0.755 18.315 19.000 0.117 0.000 0.822 322 A HN 0.338 nan 8.150 nan 0.000 0.444 323 A N -0.736 122.187 122.820 0.171 0.000 1.865 323 A HA -0.249 4.074 4.320 0.005 0.000 0.217 323 A C 2.122 179.791 177.584 0.142 0.000 1.191 323 A CA 1.759 53.909 52.037 0.188 0.000 0.623 323 A CB -0.742 18.408 19.000 0.251 0.000 0.826 323 A HN 0.655 nan 8.150 nan 0.000 0.444 324 Q N -1.216 118.645 119.800 0.103 0.000 2.181 324 Q HA -0.234 4.108 4.340 0.005 0.000 0.205 324 Q C 2.024 178.100 176.000 0.127 0.000 0.980 324 Q CA 1.551 57.417 55.803 0.106 0.000 0.862 324 Q CB -0.144 28.628 28.738 0.056 0.000 0.905 324 Q HN 0.723 nan 8.270 nan 0.000 0.429 325 E N 0.864 121.122 120.200 0.096 0.000 2.150 325 E HA -0.173 4.179 4.350 0.005 0.000 0.193 325 E C 1.613 178.254 176.600 0.068 0.000 0.985 325 E CA 0.995 57.436 56.400 0.068 0.000 0.814 325 E CB 0.155 29.892 29.700 0.061 0.000 0.752 325 E HN 0.223 nan 8.360 nan 0.000 0.466 326 E N -0.628 119.633 120.200 0.102 0.000 2.107 326 E HA -0.165 4.188 4.350 0.005 0.000 0.191 326 E C 1.854 178.526 176.600 0.120 0.000 0.982 326 E CA 0.788 57.249 56.400 0.102 0.000 0.809 326 E CB -0.523 29.251 29.700 0.122 0.000 0.756 326 E HN 0.418 nan 8.360 nan 0.000 0.459 327 Y N 1.768 122.080 120.300 0.020 0.000 2.163 327 Y HA -0.183 4.372 4.550 0.008 0.000 0.288 327 Y C 2.196 178.092 175.900 -0.006 0.000 1.136 327 Y CA 0.988 59.089 58.100 0.003 0.000 1.147 327 Y CB -0.521 37.924 38.460 -0.025 0.000 0.987 327 Y HN -0.208 nan 8.280 nan 0.000 0.509 328 V N 0.713 120.489 119.914 -0.231 0.000 2.392 328 V HA -0.308 3.815 4.120 0.005 0.000 0.249 328 V C 2.362 178.330 176.094 -0.211 0.000 1.059 328 V CA 2.231 64.344 62.300 -0.311 0.000 1.051 328 V CB -0.742 31.005 31.823 -0.126 0.000 0.658 328 V HN 0.203 nan 8.190 nan 0.000 0.455 329 K N 0.194 120.531 120.400 -0.105 0.000 2.032 329 K HA -0.146 4.177 4.320 0.005 0.000 0.209 329 K C 2.268 178.806 176.600 -0.103 0.000 1.048 329 K CA 1.397 57.647 56.287 -0.062 0.000 0.927 329 K CB -0.280 32.215 32.500 -0.007 0.000 0.712 329 K HN 0.240 nan 8.250 nan 0.000 0.441 330 R N -0.240 120.188 120.500 -0.121 0.000 2.115 330 R HA 0.097 4.440 4.340 0.005 0.000 0.226 330 R C 2.144 178.282 176.300 -0.269 0.000 1.100 330 R CA 1.199 57.206 56.100 -0.156 0.000 0.980 330 R CB -1.020 29.245 30.300 -0.057 0.000 0.875 330 R HN 0.264 nan 8.270 nan 0.000 0.445 331 A N 1.281 123.909 122.820 -0.321 0.000 1.877 331 A HA -0.074 4.249 4.320 0.005 0.000 0.216 331 A C 2.349 179.794 177.584 -0.231 0.000 1.186 331 A CA 1.055 52.904 52.037 -0.312 0.000 0.620 331 A CB -0.570 18.177 19.000 -0.421 0.000 0.822 331 A HN 0.179 nan 8.150 nan 0.000 0.443 332 L N -0.775 120.336 121.223 -0.187 0.000 2.046 332 L HA -0.197 4.145 4.340 0.005 0.000 0.208 332 L C 3.128 179.922 176.870 -0.127 0.000 1.077 332 L CA 1.078 55.852 54.840 -0.110 0.000 0.747 332 L CB -0.609 41.410 42.059 -0.066 0.000 0.896 332 L HN 0.445 nan 8.230 nan 0.000 0.432 333 A N 0.277 122.978 122.820 -0.198 0.000 1.883 333 A HA -0.215 4.108 4.320 0.005 0.000 0.217 333 A C 2.058 179.304 177.584 -0.563 0.000 1.186 333 A CA 1.961 53.766 52.037 -0.385 0.000 0.624 333 A CB -0.575 18.128 19.000 -0.494 0.000 0.822 333 A HN 0.459 nan 8.150 nan 0.000 0.444 334 N N -0.311 118.059 118.700 -0.551 0.000 2.331 334 N HA -0.090 4.652 4.740 0.005 0.000 0.180 334 N C 1.957 177.268 175.510 -0.332 0.000 1.019 334 N CA 1.249 53.889 53.050 -0.683 0.000 0.881 334 N CB -0.241 37.363 38.487 -1.472 0.000 0.972 334 N HN 0.501 nan 8.380 nan 0.000 0.435 335 S N 0.968 116.575 115.700 -0.154 0.000 2.368 335 S HA 0.039 4.512 4.470 0.005 0.000 0.225 335 S C 1.979 176.606 174.600 0.045 0.000 1.030 335 S CA 0.605 58.843 58.200 0.064 0.000 0.999 335 S CB -0.072 63.152 63.200 0.039 0.000 0.844 335 S HN 0.206 nan 8.310 nan 0.000 0.459 336 L N 0.861 122.088 121.223 0.008 0.000 2.109 336 L HA 0.050 4.393 4.340 0.005 0.000 0.207 336 L C 2.963 179.886 176.870 0.088 0.000 1.086 336 L CA 0.938 55.821 54.840 0.071 0.000 0.760 336 L CB -0.726 41.419 42.059 0.142 0.000 0.910 336 L HN 0.400 nan 8.230 nan 0.000 0.437 337 A N 0.408 123.239 122.820 0.017 0.000 1.865 337 A HA -0.282 4.041 4.320 0.005 0.000 0.217 337 A C 2.309 179.946 177.584 0.089 0.000 1.191 337 A CA 1.812 53.873 52.037 0.041 0.000 0.623 337 A CB -1.272 17.660 19.000 -0.114 0.000 0.826 337 A HN 0.701 nan 8.150 nan 0.000 0.444 338 C N -1.318 118.048 119.300 0.109 0.000 2.503 338 C HA 0.217 4.680 4.460 0.005 0.000 0.285 338 C C 1.556 176.612 174.990 0.110 0.000 1.473 338 C CA 0.580 59.687 59.018 0.147 0.000 1.708 338 C CB -1.886 25.973 27.740 0.197 0.000 1.638 338 C HN 0.619 nan 8.230 nan 0.000 0.585 339 Q N -0.121 119.736 119.800 0.095 0.000 2.164 339 Q HA 0.265 4.607 4.340 0.005 0.000 0.226 339 Q C 1.436 177.482 176.000 0.077 0.000 0.813 339 Q CA 0.439 56.288 55.803 0.077 0.000 0.978 339 Q CB 0.885 29.662 28.738 0.065 0.000 1.149 339 Q HN 0.728 nan 8.270 nan 0.000 0.489 340 G N 2.307 111.161 108.800 0.091 0.000 2.176 340 G HA2 -0.303 3.660 3.960 0.005 0.000 0.252 340 G HA3 -0.303 3.660 3.960 0.005 0.000 0.252 340 G C 0.300 175.247 174.900 0.079 0.000 1.024 340 G CA 0.594 45.746 45.100 0.087 0.000 0.755 340 G HN 0.255 nan 8.290 nan 0.000 0.507 341 K N -0.939 119.518 120.400 0.095 0.000 2.564 341 K HA 0.266 4.588 4.320 0.005 0.000 0.205 341 K C -0.186 176.484 176.600 0.115 0.000 1.053 341 K CA -0.586 55.749 56.287 0.080 0.000 1.072 341 K CB 0.854 33.392 32.500 0.064 0.000 0.822 341 K HN 0.362 nan 8.250 nan 0.000 0.497 342 Y N 1.033 121.330 120.300 -0.004 0.000 2.342 342 Y HA 0.311 4.866 4.550 0.008 0.000 0.334 342 Y C -0.629 175.258 175.900 -0.021 0.000 1.067 342 Y CA -0.166 57.924 58.100 -0.017 0.000 1.128 342 Y CB 1.458 39.902 38.460 -0.026 0.000 1.200 342 Y HN -0.157 nan 8.280 nan 0.000 0.464 343 T N 8.469 122.576 114.554 -0.746 0.000 2.879 343 T HA 0.349 4.702 4.350 0.005 0.000 0.290 343 T C -2.822 171.307 174.700 -0.951 0.000 0.993 343 T CA -1.388 60.346 62.100 -0.610 0.000 0.975 343 T CB 1.492 70.185 68.868 -0.291 0.000 0.981 343 T HN 0.429 nan 8.240 nan 0.000 0.439 344 P HA 0.097 nan 4.420 nan 0.000 0.266 344 P C 0.788 177.946 177.300 -0.236 0.000 1.195 344 P CA 0.066 62.883 63.100 -0.472 0.000 0.768 344 P CB 0.919 32.516 31.700 -0.172 0.000 0.838 345 S N 2.560 118.204 115.700 -0.093 0.000 2.329 345 S HA 0.042 4.515 4.470 0.005 0.000 0.215 345 S C 1.497 176.087 174.600 -0.016 0.000 1.031 345 S CA 1.762 59.947 58.200 -0.025 0.000 0.985 345 S CB -1.174 62.054 63.200 0.046 0.000 0.917 345 S HN 0.828 nan 8.310 nan 0.000 0.441 346 G N 0.621 109.425 108.800 0.007 0.000 2.141 346 G HA2 -0.247 3.715 3.960 0.005 0.000 0.231 346 G HA3 -0.247 3.715 3.960 0.005 0.000 0.231 346 G C 0.456 175.364 174.900 0.014 0.000 0.984 346 G CA 0.768 45.873 45.100 0.007 0.000 0.660 346 G HN 0.642 nan 8.290 nan 0.000 0.525 347 Q N -0.132 119.681 119.800 0.022 0.000 2.205 347 Q HA 0.591 4.933 4.340 0.005 0.000 0.193 347 Q C 1.725 177.743 176.000 0.029 0.000 0.995 347 Q CA 0.656 56.473 55.803 0.023 0.000 0.842 347 Q CB 0.152 28.905 28.738 0.024 0.000 0.941 347 Q HN 1.009 nan 8.270 nan 0.000 0.515 348 A N 0.717 123.559 122.820 0.036 0.000 2.666 348 A HA 0.430 4.753 4.320 0.005 0.000 0.301 348 A C 0.347 177.956 177.584 0.041 0.000 1.470 348 A CA 0.436 52.496 52.037 0.039 0.000 1.159 348 A CB -0.449 18.578 19.000 0.043 0.000 1.116 348 A HN 0.548 nan 8.150 nan 0.000 0.548 349 G N 0.941 109.763 108.800 0.036 0.000 4.250 349 G HA2 0.393 4.355 3.960 0.005 0.000 0.295 349 G HA3 0.393 4.355 3.960 0.005 0.000 0.295 349 G C 0.791 175.711 174.900 0.034 0.000 1.081 349 G CA 0.703 45.824 45.100 0.036 0.000 0.854 349 G HN 0.901 nan 8.290 nan 0.000 0.524 350 A N -0.115 122.727 122.820 0.037 0.000 2.016 350 A HA 0.602 4.924 4.320 0.005 0.000 0.217 350 A C 1.825 179.431 177.584 0.037 0.000 1.162 350 A CA 1.744 53.803 52.037 0.035 0.000 0.662 350 A CB 0.178 19.201 19.000 0.038 0.000 0.812 350 A HN 1.127 nan 8.150 nan 0.000 0.450 351 A N -2.285 120.560 122.820 0.042 0.000 2.474 351 A HA 0.612 4.935 4.320 0.005 0.000 0.249 351 A C 1.096 178.706 177.584 0.043 0.000 0.891 351 A CA 0.760 52.823 52.037 0.043 0.000 1.135 351 A CB -0.523 18.506 19.000 0.049 0.000 1.191 351 A HN 0.916 nan 8.150 nan 0.000 0.471 352 A N -0.508 122.337 122.820 0.041 0.000 2.238 352 A HA 0.420 4.743 4.320 0.005 0.000 0.210 352 A C 1.487 179.092 177.584 0.035 0.000 1.179 352 A CA 1.460 53.520 52.037 0.038 0.000 0.827 352 A CB -0.053 18.972 19.000 0.042 0.000 0.856 352 A HN 0.399 nan 8.150 nan 0.000 0.488 353 S N -0.601 115.121 115.700 0.038 0.000 2.578 353 S HA 0.143 4.616 4.470 0.005 0.000 0.228 353 S C 0.377 175.002 174.600 0.042 0.000 1.022 353 S CA -0.361 57.862 58.200 0.039 0.000 0.967 353 S CB 0.214 63.438 63.200 0.039 0.000 0.914 353 S HN 0.575 nan 8.310 nan 0.000 0.515 354 E N 2.646 122.871 120.200 0.042 0.000 2.413 354 E HA 0.159 4.512 4.350 0.005 0.000 0.263 354 E C -0.053 176.583 176.600 0.059 0.000 1.015 354 E CA 0.130 56.559 56.400 0.047 0.000 0.916 354 E CB 0.598 30.324 29.700 0.044 0.000 0.947 354 E HN 0.076 nan 8.360 nan 0.000 0.440 355 S N 4.035 119.783 115.700 0.079 0.000 2.430 355 S HA 0.118 4.591 4.470 0.005 0.000 0.282 355 S C 0.169 174.839 174.600 0.117 0.000 1.186 355 S CA -0.644 57.627 58.200 0.117 0.000 1.060 355 S CB -0.072 63.230 63.200 0.170 0.000 0.966 355 S HN 0.490 nan 8.310 nan 0.000 0.501 356 L N 6.473 127.754 121.223 0.097 0.000 2.715 356 L HA 0.382 4.725 4.340 0.005 0.000 0.238 356 L C 0.132 177.042 176.870 0.066 0.000 1.212 356 L CA 0.064 54.941 54.840 0.062 0.000 1.017 356 L CB -1.231 40.844 42.059 0.027 0.000 1.269 356 L HN 0.668 nan 8.230 nan 0.000 0.452 357 F N 0.950 120.863 119.950 -0.061 0.000 2.471 357 F HA 0.426 4.963 4.527 0.016 0.000 0.353 357 F C 0.305 176.025 175.800 -0.134 0.000 1.113 357 F CA -0.372 57.529 58.000 -0.166 0.000 1.262 357 F CB 0.426 39.164 39.000 -0.436 0.000 1.146 357 F HN -0.126 nan 8.300 nan 0.000 0.578 358 I N 4.266 124.240 120.570 -0.993 0.000 2.569 358 I HA 0.190 4.363 4.170 0.005 0.000 0.290 358 I C -0.286 175.322 176.117 -0.848 0.000 1.088 358 I CA -0.871 60.037 61.300 -0.653 0.000 1.047 358 I CB 2.000 39.795 38.000 -0.340 0.000 1.237 358 I HN 0.447 nan 8.210 nan 0.000 0.421 359 S N 4.371 119.821 115.700 -0.416 0.000 2.563 359 S HA 0.122 4.595 4.470 0.005 0.000 0.284 359 S C -0.102 174.467 174.600 -0.051 0.000 1.331 359 S CA -0.152 57.949 58.200 -0.165 0.000 1.047 359 S CB 0.061 63.300 63.200 0.065 0.000 0.859 359 S HN 0.501 nan 8.310 nan 0.000 0.514 360 N N 2.865 121.615 118.700 0.085 0.000 2.504 360 N HA 0.341 5.084 4.740 0.005 0.000 0.280 360 N C -1.152 174.510 175.510 0.253 0.000 1.052 360 N CA -0.450 52.659 53.050 0.097 0.000 0.887 360 N CB 1.403 39.887 38.487 -0.006 0.000 1.323 360 N HN 0.847 nan 8.380 nan 0.000 0.509 361 H N 0.025 119.077 119.070 -0.031 0.000 3.024 361 H HA 0.561 5.119 4.556 0.002 0.000 0.324 361 H C 0.077 175.402 175.328 -0.007 0.000 1.347 361 H CA -0.206 55.834 56.048 -0.014 0.000 1.182 361 H CB 0.275 30.037 29.762 -0.001 0.000 1.889 361 H HN 0.564 nan 8.280 nan 0.000 0.528 362 A N -0.013 122.803 122.820 -0.006 0.000 5.821 362 A HA -0.308 4.015 4.320 0.005 0.000 0.282 362 A C -0.385 177.160 177.584 -0.064 0.000 2.032 362 A CA 1.087 53.100 52.037 -0.041 0.000 0.715 362 A CB -2.075 16.890 19.000 -0.059 0.000 1.178 362 A HN 0.876 nan 8.150 nan 0.000 0.370 363 Y N 0.000 120.231 120.300 -0.115 0.000 2.660 363 Y HA 0.000 4.550 4.550 -0.001 0.000 0.201 363 Y CA 0.000 58.038 58.100 -0.103 0.000 1.940 363 Y CB 0.000 38.410 38.460 -0.083 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758