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 3dfp_1_D DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AANESTGSIA 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 HA 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 0.000 177.186 177.300 -0.191 0.000 1.155 1 P CA 0.000 63.070 63.100 -0.050 0.000 0.800 1 P CB 0.000 31.636 31.700 -0.107 0.000 0.726 2 H N 0.771 119.838 119.070 -0.004 0.000 2.457 2 H HA 0.425 4.990 4.556 0.014 0.000 0.335 2 H C -0.175 175.037 175.328 -0.193 0.000 1.115 2 H CA -0.345 55.646 56.048 -0.096 0.000 1.219 2 H CB 2.511 32.217 29.762 -0.094 0.000 1.471 2 H HN -0.000 nan 8.280 nan 0.000 0.491 3 S N 2.595 118.192 115.700 -0.171 0.000 2.528 3 S HA 0.076 4.554 4.470 0.015 0.000 0.277 3 S C -0.254 174.088 174.600 -0.429 0.000 1.297 3 S CA -0.412 57.654 58.200 -0.224 0.000 1.052 3 S CB 0.032 63.146 63.200 -0.143 0.000 0.917 3 S HN 0.572 nan 8.310 nan 0.000 0.492 4 H N 4.332 123.337 119.070 -0.108 0.000 2.380 4 H HA 0.276 4.841 4.556 0.014 0.000 0.231 4 H C -2.382 172.879 175.328 -0.111 0.000 1.415 4 H CA -1.515 54.479 56.048 -0.090 0.000 1.433 4 H CB 0.058 29.770 29.762 -0.084 0.000 1.544 4 H HN 0.546 nan 8.280 nan 0.000 0.503 5 P HA -0.126 nan 4.420 nan 0.000 0.255 5 P C 0.827 178.114 177.300 -0.022 0.000 1.123 5 P CA 0.361 63.436 63.100 -0.041 0.000 0.766 5 P CB 0.602 32.278 31.700 -0.041 0.000 0.705 6 A N 4.047 126.852 122.820 -0.025 0.000 1.970 6 A HA 0.095 4.424 4.320 0.015 0.000 0.216 6 A C 0.749 178.322 177.584 -0.018 0.000 1.170 6 A CA 0.975 53.012 52.037 -0.000 0.000 0.645 6 A CB -0.107 18.918 19.000 0.041 0.000 0.816 6 A HN 0.496 nan 8.150 nan 0.000 0.447 7 L N -0.737 120.455 121.223 -0.052 0.000 2.333 7 L HA 0.462 4.811 4.340 0.015 0.000 0.263 7 L C 0.166 176.975 176.870 -0.102 0.000 1.014 7 L CA -0.809 53.978 54.840 -0.088 0.000 0.820 7 L CB 2.333 44.298 42.059 -0.157 0.000 1.352 7 L HN 0.205 nan 8.230 nan 0.000 0.421 8 T N -3.163 111.334 114.554 -0.096 0.000 2.944 8 T HA 0.397 4.756 4.350 0.015 0.000 0.284 8 T C -2.195 172.439 174.700 -0.111 0.000 1.010 8 T CA -1.966 60.084 62.100 -0.083 0.000 1.025 8 T CB 1.815 70.650 68.868 -0.054 0.000 1.079 8 T HN 0.273 nan 8.240 nan 0.000 0.516 9 P HA -0.095 nan 4.420 nan 0.000 0.216 9 P C 1.083 178.336 177.300 -0.078 0.000 1.150 9 P CA 1.118 64.166 63.100 -0.088 0.000 0.843 9 P CB 0.063 31.730 31.700 -0.054 0.000 0.787 10 E N -0.569 119.596 120.200 -0.058 0.000 2.072 10 E HA -0.170 4.188 4.350 0.015 0.000 0.191 10 E C 2.147 178.719 176.600 -0.047 0.000 0.985 10 E CA 1.111 57.486 56.400 -0.041 0.000 0.801 10 E CB -0.832 28.851 29.700 -0.028 0.000 0.750 10 E HN 0.383 nan 8.360 nan 0.000 0.452 11 Q N 0.541 120.302 119.800 -0.065 0.000 2.124 11 Q HA -0.119 4.230 4.340 0.015 0.000 0.202 11 Q C 1.984 177.924 176.000 -0.100 0.000 0.977 11 Q CA 1.186 56.950 55.803 -0.066 0.000 0.850 11 Q CB -0.104 28.591 28.738 -0.072 0.000 0.901 11 Q HN 0.193 nan 8.270 nan 0.000 0.429 12 K N 0.880 121.157 120.400 -0.206 0.000 2.025 12 K HA -0.148 4.181 4.320 0.015 0.000 0.207 12 K C 2.089 178.667 176.600 -0.035 0.000 1.049 12 K CA 1.010 57.082 56.287 -0.359 0.000 0.933 12 K CB -0.092 32.044 32.500 -0.607 0.000 0.714 12 K HN 0.032 nan 8.250 nan 0.000 0.438 13 K N 1.633 122.019 120.400 -0.024 0.000 2.063 13 K HA -0.243 4.086 4.320 0.015 0.000 0.208 13 K C 2.117 178.745 176.600 0.047 0.000 1.048 13 K CA 1.735 58.038 56.287 0.026 0.000 0.928 13 K CB 0.037 32.536 32.500 -0.001 0.000 0.713 13 K HN 0.163 nan 8.250 nan 0.000 0.442 14 E N 0.541 120.760 120.200 0.033 0.000 2.077 14 E HA -0.186 4.172 4.350 0.015 0.000 0.193 14 E C 2.065 178.713 176.600 0.080 0.000 0.989 14 E CA 0.984 57.411 56.400 0.045 0.000 0.800 14 E CB -0.032 29.686 29.700 0.030 0.000 0.746 14 E HN 0.339 nan 8.360 nan 0.000 0.452 15 L N 0.313 121.602 121.223 0.111 0.000 2.056 15 L HA -0.121 4.228 4.340 0.015 0.000 0.207 15 L C 2.825 179.809 176.870 0.189 0.000 1.078 15 L CA 1.155 56.090 54.840 0.158 0.000 0.749 15 L CB -0.497 41.696 42.059 0.224 0.000 0.901 15 L HN 0.173 nan 8.230 nan 0.000 0.433 16 S N -0.256 115.597 115.700 0.255 0.000 2.368 16 S HA -0.198 4.281 4.470 0.015 0.000 0.225 16 S C 1.639 176.385 174.600 0.243 0.000 1.030 16 S CA 1.562 59.921 58.200 0.265 0.000 0.999 16 S CB -0.209 63.146 63.200 0.259 0.000 0.844 16 S HN 0.377 nan 8.310 nan 0.000 0.459 17 D N 1.184 121.656 120.400 0.119 0.000 2.144 17 D HA -0.028 4.620 4.640 0.015 0.000 0.199 17 D C 1.864 178.221 176.300 0.096 0.000 0.984 17 D CA 1.032 55.074 54.000 0.070 0.000 0.834 17 D CB -0.343 40.475 40.800 0.031 0.000 0.955 17 D HN 0.469 nan 8.370 nan 0.000 0.465 18 I N 1.010 121.634 120.570 0.090 0.000 2.202 18 I HA -0.234 3.945 4.170 0.015 0.000 0.242 18 I C 2.486 178.616 176.117 0.021 0.000 1.091 18 I CA 0.979 62.317 61.300 0.063 0.000 1.368 18 I CB -0.251 37.796 38.000 0.079 0.000 1.058 18 I HN -0.078 nan 8.210 nan 0.000 0.410 19 A N 0.289 123.126 122.820 0.028 0.000 1.908 19 A HA -0.283 4.046 4.320 0.015 0.000 0.218 19 A C 2.058 179.572 177.584 -0.116 0.000 1.181 19 A CA 2.001 53.993 52.037 -0.075 0.000 0.627 19 A CB -1.075 17.878 19.000 -0.078 0.000 0.818 19 A HN 0.448 nan 8.150 nan 0.000 0.445 20 H N -0.731 118.302 119.070 -0.062 0.000 2.389 20 H HA 0.011 4.576 4.556 0.015 0.000 0.299 20 H C 2.297 177.584 175.328 -0.069 0.000 1.081 20 H CA 1.617 57.630 56.048 -0.058 0.000 1.345 20 H CB -0.046 29.697 29.762 -0.032 0.000 1.393 20 H HN 0.426 nan 8.280 nan 0.000 0.520 21 R N 0.000 120.532 120.500 0.053 0.000 2.115 21 R HA -0.055 4.293 4.340 0.015 0.000 0.230 21 R C 2.058 178.317 176.300 -0.069 0.000 1.111 21 R CA 1.246 57.346 56.100 -0.000 0.000 0.976 21 R CB -0.168 30.137 30.300 0.009 0.000 0.870 21 R HN 0.356 nan 8.270 nan 0.000 0.445 22 I N 0.678 121.168 120.570 -0.135 0.000 2.315 22 I HA -0.166 4.013 4.170 0.015 0.000 0.248 22 I C 1.726 177.697 176.117 -0.244 0.000 1.117 22 I CA 1.063 62.221 61.300 -0.237 0.000 1.404 22 I CB 0.044 37.795 38.000 -0.414 0.000 1.071 22 I HN 0.021 nan 8.210 nan 0.000 0.419 23 V N -1.533 118.252 119.914 -0.215 0.000 3.099 23 V HA 0.534 4.663 4.120 0.015 0.000 0.356 23 V C 0.866 176.880 176.094 -0.133 0.000 1.364 23 V CA -0.782 61.391 62.300 -0.211 0.000 1.229 23 V CB -0.992 30.696 31.823 -0.225 0.000 1.227 23 V HN 0.144 nan 8.190 nan 0.000 0.493 24 A N 2.504 125.269 122.820 -0.091 0.000 2.547 24 A HA 0.424 4.753 4.320 0.015 0.000 0.233 24 A C -1.623 175.936 177.584 -0.041 0.000 1.067 24 A CA -0.618 51.395 52.037 -0.039 0.000 0.763 24 A CB -0.606 18.381 19.000 -0.021 0.000 1.007 24 A HN 0.545 nan 8.150 nan 0.000 0.506 25 P HA 0.036 nan 4.420 nan 0.000 0.260 25 P C 0.910 178.211 177.300 0.001 0.000 1.172 25 P CA 1.720 64.819 63.100 -0.003 0.000 0.760 25 P CB 0.238 31.943 31.700 0.009 0.000 0.773 26 G N 2.619 111.427 108.800 0.013 0.000 2.199 26 G HA2 -0.229 3.739 3.960 0.015 0.000 0.254 26 G HA3 -0.229 3.739 3.960 0.015 0.000 0.254 26 G C 0.070 174.992 174.900 0.036 0.000 0.982 26 G CA 0.007 45.130 45.100 0.037 0.000 0.632 26 G HN 0.581 nan 8.290 nan 0.000 0.529 27 K N 0.306 120.683 120.400 -0.038 0.000 2.118 27 K HA 0.661 4.990 4.320 0.015 0.000 0.254 27 K C 0.505 176.877 176.600 -0.380 0.000 0.961 27 K CA -0.117 56.100 56.287 -0.116 0.000 0.876 27 K CB 1.945 34.377 32.500 -0.112 0.000 1.077 27 K HN 0.386 nan 8.250 nan 0.000 0.440 28 G N 1.013 109.416 108.800 -0.661 0.000 2.921 28 G HA2 0.628 4.597 3.960 0.015 0.000 0.291 28 G HA3 0.628 4.597 3.960 0.015 0.000 0.291 28 G C -1.263 173.133 174.900 -0.840 0.000 1.370 28 G CA -0.794 43.377 45.100 -1.548 0.000 0.847 28 G HN 0.443 nan 8.290 nan 0.000 0.532 29 I N 0.196 120.323 120.570 -0.739 0.000 2.474 29 I HA 0.380 4.559 4.170 0.015 0.000 0.294 29 I C -0.998 175.171 176.117 0.086 0.000 1.005 29 I CA -0.799 60.384 61.300 -0.195 0.000 1.113 29 I CB 2.174 40.079 38.000 -0.158 0.000 1.289 29 I HN 0.291 nan 8.210 nan 0.000 0.436 30 L N 6.517 127.829 121.223 0.148 0.000 2.262 30 L HA 0.612 4.961 4.340 0.015 0.000 0.288 30 L C 0.075 177.024 176.870 0.133 0.000 1.035 30 L CA -0.087 54.870 54.840 0.195 0.000 0.820 30 L CB 1.008 43.178 42.059 0.186 0.000 1.204 30 L HN 0.668 nan 8.230 nan 0.000 0.424 31 A N 4.977 127.885 122.820 0.147 0.000 2.650 31 A HA 0.675 5.003 4.320 0.015 0.000 0.320 31 A C 0.607 178.231 177.584 0.066 0.000 1.466 31 A CA 0.157 52.260 52.037 0.111 0.000 1.099 31 A CB -0.155 18.925 19.000 0.134 0.000 1.136 31 A HN 1.044 nan 8.150 nan 0.000 0.532 32 A N 3.151 125.981 122.820 0.017 0.000 2.793 32 A HA 0.236 4.565 4.320 0.015 0.000 0.301 32 A C 0.691 178.268 177.584 -0.010 0.000 1.172 32 A CA -0.299 51.721 52.037 -0.028 0.000 0.973 32 A CB -0.354 18.568 19.000 -0.130 0.000 1.164 32 A HN 0.800 nan 8.150 nan 0.000 0.542 33 N N 0.021 118.737 118.700 0.026 0.000 2.327 33 N HA 0.035 4.784 4.740 0.015 0.000 0.231 33 N C -0.763 174.763 175.510 0.027 0.000 1.130 33 N CA -0.140 52.954 53.050 0.074 0.000 0.845 33 N CB 0.214 38.753 38.487 0.087 0.000 1.073 33 N HN 0.396 nan 8.380 nan 0.000 0.496 34 E N 1.446 121.626 120.200 -0.033 0.000 2.415 34 E HA 0.025 4.383 4.350 0.015 0.000 0.263 34 E C 0.510 176.917 176.600 -0.322 0.000 0.995 34 E CA -0.109 56.224 56.400 -0.112 0.000 0.915 34 E CB 0.618 30.287 29.700 -0.052 0.000 0.951 34 E HN 0.405 nan 8.360 nan 0.000 0.449 35 S N 1.733 117.162 115.700 -0.452 0.000 2.617 35 S HA 0.084 4.563 4.470 0.015 0.000 0.259 35 S C 1.080 175.408 174.600 -0.453 0.000 1.301 35 S CA -0.377 57.336 58.200 -0.811 0.000 0.984 35 S CB 1.043 63.911 63.200 -0.554 0.000 0.954 35 S HN 0.493 nan 8.310 nan 0.000 0.572 36 T N 1.127 115.444 114.554 -0.395 0.000 2.746 36 T HA 0.012 4.370 4.350 0.015 0.000 0.267 36 T C 2.034 176.665 174.700 -0.116 0.000 1.039 36 T CA 1.660 63.661 62.100 -0.165 0.000 1.142 36 T CB -1.201 67.624 68.868 -0.072 0.000 0.866 36 T HN 0.850 nan 8.240 nan 0.000 0.444 37 G N 0.260 108.988 108.800 -0.120 0.000 2.432 37 G HA2 -0.189 3.780 3.960 0.015 0.000 0.219 37 G HA3 -0.189 3.780 3.960 0.015 0.000 0.219 37 G C 1.837 176.689 174.900 -0.080 0.000 1.135 37 G CA 1.253 46.304 45.100 -0.082 0.000 0.767 37 G HN 0.529 nan 8.290 nan 0.000 0.550 38 S N -0.136 115.501 115.700 -0.105 0.000 2.356 38 S HA -0.009 4.470 4.470 0.015 0.000 0.219 38 S C 2.263 176.823 174.600 -0.067 0.000 1.036 38 S CA 0.721 58.872 58.200 -0.082 0.000 0.965 38 S CB -0.226 62.917 63.200 -0.094 0.000 0.864 38 S HN 0.148 nan 8.310 nan 0.000 0.471 39 I N 2.390 122.913 120.570 -0.079 0.000 2.567 39 I HA -0.005 4.174 4.170 0.015 0.000 0.257 39 I C 2.202 178.294 176.117 -0.042 0.000 1.184 39 I CA 0.995 62.267 61.300 -0.045 0.000 1.451 39 I CB -0.729 37.254 38.000 -0.029 0.000 1.089 39 I HN 0.351 nan 8.210 nan 0.000 0.441 40 A N 0.393 123.185 122.820 -0.047 0.000 1.883 40 A HA -0.267 4.061 4.320 0.015 0.000 0.217 40 A C 2.324 179.881 177.584 -0.044 0.000 1.186 40 A CA 2.060 54.074 52.037 -0.039 0.000 0.624 40 A CB -0.612 18.364 19.000 -0.039 0.000 0.822 40 A HN 0.480 nan 8.150 nan 0.000 0.444 41 K N -0.763 119.610 120.400 -0.045 0.000 2.147 41 K HA -0.112 4.217 4.320 0.015 0.000 0.205 41 K C 2.222 178.794 176.600 -0.046 0.000 1.049 41 K CA 1.148 57.409 56.287 -0.043 0.000 0.936 41 K CB -0.163 32.315 32.500 -0.037 0.000 0.722 41 K HN 0.286 nan 8.250 nan 0.000 0.446 42 R N 1.039 121.510 120.500 -0.049 0.000 2.062 42 R HA -0.047 4.302 4.340 0.015 0.000 0.231 42 R C 2.369 178.616 176.300 -0.087 0.000 1.136 42 R CA 1.194 57.258 56.100 -0.060 0.000 0.948 42 R CB -0.871 29.392 30.300 -0.061 0.000 0.845 42 R HN 0.244 nan 8.270 nan 0.000 0.430 43 L N 1.016 122.186 121.223 -0.087 0.000 2.141 43 L HA -0.141 4.207 4.340 0.015 0.000 0.209 43 L C 2.851 179.658 176.870 -0.104 0.000 1.094 43 L CA 1.141 55.921 54.840 -0.100 0.000 0.763 43 L CB -0.470 41.558 42.059 -0.053 0.000 0.908 43 L HN 0.289 nan 8.230 nan 0.000 0.437 44 Q N 0.241 119.995 119.800 -0.077 0.000 2.119 44 Q HA -0.207 4.142 4.340 0.015 0.000 0.201 44 Q C 2.347 178.303 176.000 -0.073 0.000 0.972 44 Q CA 1.905 57.665 55.803 -0.071 0.000 0.847 44 Q CB 0.027 28.732 28.738 -0.054 0.000 0.903 44 Q HN 0.581 nan 8.270 nan 0.000 0.433 45 S N 0.784 116.443 115.700 -0.068 0.000 2.419 45 S HA -0.164 4.315 4.470 0.015 0.000 0.235 45 S C 1.684 176.239 174.600 -0.074 0.000 1.019 45 S CA 1.312 59.477 58.200 -0.058 0.000 0.982 45 S CB -0.675 62.499 63.200 -0.044 0.000 0.789 45 S HN 0.609 nan 8.310 nan 0.000 0.490 46 I N -2.656 117.848 120.570 -0.110 0.000 3.889 46 I HA 0.578 4.757 4.170 0.015 0.000 0.332 46 I C 0.899 176.912 176.117 -0.172 0.000 1.493 46 I CA -0.230 60.982 61.300 -0.147 0.000 1.158 46 I CB -0.516 37.360 38.000 -0.207 0.000 1.117 46 I HN 0.252 nan 8.210 nan 0.000 0.411 47 G N 2.162 110.883 108.800 -0.131 0.000 2.372 47 G HA2 -0.223 3.746 3.960 0.015 0.000 0.297 47 G HA3 -0.223 3.746 3.960 0.015 0.000 0.297 47 G C -0.110 174.699 174.900 -0.153 0.000 1.005 47 G CA 0.665 45.693 45.100 -0.121 0.000 1.173 47 G HN 0.525 nan 8.290 nan 0.000 0.511 48 T N 0.372 114.831 114.554 -0.159 0.000 2.861 48 T HA 0.457 4.816 4.350 0.015 0.000 0.287 48 T C 0.118 174.764 174.700 -0.090 0.000 1.003 48 T CA -0.748 61.252 62.100 -0.168 0.000 0.977 48 T CB 1.755 70.459 68.868 -0.273 0.000 0.996 48 T HN 0.409 nan 8.240 nan 0.000 0.448 49 E N 2.043 122.206 120.200 -0.061 0.000 2.414 49 E HA 0.013 4.372 4.350 0.015 0.000 0.263 49 E C 0.123 176.724 176.600 0.002 0.000 1.000 49 E CA -0.193 56.191 56.400 -0.026 0.000 0.914 49 E CB 0.429 30.120 29.700 -0.016 0.000 0.948 49 E HN 0.399 nan 8.360 nan 0.000 0.444 50 N N 2.807 121.509 118.700 0.005 0.000 3.124 50 N HA -0.014 4.735 4.740 0.015 0.000 0.284 50 N C -1.015 174.520 175.510 0.041 0.000 1.209 50 N CA -0.128 52.936 53.050 0.024 0.000 1.149 50 N CB 0.109 38.599 38.487 0.005 0.000 1.434 50 N HN 0.431 nan 8.380 nan 0.000 0.529 51 T N -2.148 112.444 114.554 0.063 0.000 2.936 51 T HA 0.261 4.620 4.350 0.015 0.000 0.282 51 T C 0.967 175.728 174.700 0.102 0.000 1.003 51 T CA -0.723 61.419 62.100 0.070 0.000 1.005 51 T CB 1.496 70.402 68.868 0.064 0.000 1.097 51 T HN 0.321 nan 8.240 nan 0.000 0.532 52 E N -0.230 120.031 120.200 0.102 0.000 2.106 52 E HA -0.168 4.191 4.350 0.015 0.000 0.192 52 E C 1.815 178.507 176.600 0.153 0.000 0.984 52 E CA 1.023 57.500 56.400 0.127 0.000 0.806 52 E CB 0.012 29.782 29.700 0.116 0.000 0.750 52 E HN 0.759 nan 8.360 nan 0.000 0.458 53 E N 1.061 121.344 120.200 0.138 0.000 2.072 53 E HA -0.171 4.188 4.350 0.015 0.000 0.191 53 E C 1.709 178.446 176.600 0.230 0.000 0.985 53 E CA 1.476 57.973 56.400 0.161 0.000 0.801 53 E CB -0.203 29.564 29.700 0.111 0.000 0.750 53 E HN 0.218 nan 8.360 nan 0.000 0.452 54 N N 0.399 119.231 118.700 0.219 0.000 2.120 54 N HA -0.114 4.635 4.740 0.015 0.000 0.188 54 N C 1.852 177.587 175.510 0.376 0.000 1.024 54 N CA 1.134 54.379 53.050 0.326 0.000 0.852 54 N CB -0.252 38.386 38.487 0.252 0.000 1.003 54 N HN 0.206 nan 8.380 nan 0.000 0.424 55 R N 0.841 121.501 120.500 0.266 0.000 2.081 55 R HA -0.021 4.328 4.340 0.015 0.000 0.235 55 R C 2.321 178.758 176.300 0.228 0.000 1.131 55 R CA 0.740 56.986 56.100 0.243 0.000 0.960 55 R CB -0.191 30.215 30.300 0.176 0.000 0.856 55 R HN 0.244 nan 8.270 nan 0.000 0.436 56 R N 0.239 120.889 120.500 0.250 0.000 2.070 56 R HA -0.168 4.181 4.340 0.015 0.000 0.233 56 R C 2.126 178.580 176.300 0.258 0.000 1.137 56 R CA 1.592 57.864 56.100 0.286 0.000 0.945 56 R CB -0.372 30.105 30.300 0.295 0.000 0.845 56 R HN 0.127 nan 8.270 nan 0.000 0.430 57 F N 0.518 120.546 119.950 0.130 0.000 2.095 57 F HA -0.280 4.253 4.527 0.010 0.000 0.298 57 F C 2.112 177.833 175.800 -0.131 0.000 1.104 57 F CA 1.748 59.779 58.000 0.052 0.000 1.232 57 F CB -0.660 38.410 39.000 0.118 0.000 0.987 57 F HN 0.120 nan 8.300 nan 0.000 0.475 58 Y N 0.944 121.095 120.300 -0.249 0.000 2.181 58 Y HA -0.191 4.359 4.550 -0.001 0.000 0.288 58 Y C 2.463 178.065 175.900 -0.496 0.000 1.146 58 Y CA 1.767 59.515 58.100 -0.587 0.000 1.164 58 Y CB -0.632 37.637 38.460 -0.318 0.000 0.982 58 Y HN -0.113 nan 8.280 nan 0.000 0.515 59 R N 0.497 120.713 120.500 -0.472 0.000 2.096 59 R HA -0.165 4.184 4.340 0.015 0.000 0.235 59 R C 2.425 178.265 176.300 -0.766 0.000 1.127 59 R CA 1.692 57.392 56.100 -0.668 0.000 0.968 59 R CB -0.852 29.107 30.300 -0.567 0.000 0.861 59 R HN 0.626 nan 8.270 nan 0.000 0.440 60 Q N 0.217 119.680 119.800 -0.562 0.000 2.124 60 Q HA -0.129 4.219 4.340 0.015 0.000 0.202 60 Q C 1.975 177.693 176.000 -0.471 0.000 0.977 60 Q CA 1.397 56.989 55.803 -0.352 0.000 0.850 60 Q CB -0.172 28.536 28.738 -0.049 0.000 0.901 60 Q HN 0.434 nan 8.270 nan 0.000 0.429 61 L N 0.217 121.030 121.223 -0.683 0.000 2.042 61 L HA -0.195 4.154 4.340 0.015 0.000 0.210 61 L C 2.092 178.629 176.870 -0.554 0.000 1.076 61 L CA 1.190 55.632 54.840 -0.664 0.000 0.749 61 L CB -0.098 41.454 42.059 -0.845 0.000 0.893 61 L HN 0.340 nan 8.230 nan 0.000 0.432 62 L N -0.797 119.996 121.223 -0.717 0.000 2.095 62 L HA -0.167 4.181 4.340 0.015 0.000 0.204 62 L C 2.401 178.941 176.870 -0.550 0.000 1.080 62 L CA 0.818 55.168 54.840 -0.816 0.000 0.759 62 L CB -0.379 41.082 42.059 -0.996 0.000 0.914 62 L HN 0.280 nan 8.230 nan 0.000 0.439 63 L N -0.471 120.481 121.223 -0.452 0.000 2.291 63 L HA -0.075 4.274 4.340 0.015 0.000 0.214 63 L C 1.852 178.647 176.870 -0.125 0.000 1.120 63 L CA 1.281 55.961 54.840 -0.265 0.000 0.799 63 L CB -0.789 41.078 42.059 -0.320 0.000 0.925 63 L HN 0.408 nan 8.230 nan 0.000 0.446 64 T N -2.786 111.685 114.554 -0.139 0.000 3.243 64 T HA 0.526 4.885 4.350 0.015 0.000 0.264 64 T C 0.572 175.249 174.700 -0.039 0.000 1.000 64 T CA -0.223 61.839 62.100 -0.064 0.000 0.901 64 T CB 0.063 68.894 68.868 -0.062 0.000 1.083 64 T HN 0.146 nan 8.240 nan 0.000 0.559 65 A N 2.213 125.032 122.820 -0.002 0.000 2.386 65 A HA 0.484 4.813 4.320 0.015 0.000 0.246 65 A C 0.518 178.127 177.584 0.042 0.000 1.089 65 A CA -0.516 51.555 52.037 0.057 0.000 0.790 65 A CB -0.177 18.949 19.000 0.210 0.000 1.042 65 A HN 0.757 nan 8.150 nan 0.000 0.497 66 D N -0.147 120.273 120.400 0.033 0.000 2.364 66 D HA 0.010 4.659 4.640 0.015 0.000 0.236 66 D C -0.068 176.243 176.300 0.018 0.000 1.221 66 D CA 0.004 54.016 54.000 0.020 0.000 0.891 66 D CB 0.301 41.110 40.800 0.015 0.000 1.190 66 D HN 0.393 nan 8.370 nan 0.000 0.449 67 D N -0.273 120.135 120.400 0.014 0.000 2.403 67 D HA -0.087 4.562 4.640 0.015 0.000 0.227 67 D C 1.464 177.767 176.300 0.005 0.000 0.995 67 D CA 0.395 54.402 54.000 0.012 0.000 0.928 67 D CB -0.068 40.738 40.800 0.011 0.000 0.887 67 D HN 0.422 nan 8.370 nan 0.000 0.529 68 R N 0.101 120.599 120.500 -0.003 0.000 2.235 68 R HA -0.047 4.301 4.340 0.015 0.000 0.213 68 R C 2.165 178.448 176.300 -0.027 0.000 1.059 68 R CA 0.523 56.615 56.100 -0.014 0.000 0.997 68 R CB 0.109 30.396 30.300 -0.021 0.000 0.884 68 R HN 0.202 nan 8.270 nan 0.000 0.462 69 V N -1.976 117.921 119.914 -0.028 0.000 3.235 69 V HA -0.005 4.124 4.120 0.015 0.000 0.259 69 V C 1.174 177.270 176.094 0.003 0.000 1.133 69 V CA 0.932 63.207 62.300 -0.041 0.000 1.128 69 V CB -0.319 31.477 31.823 -0.045 0.000 0.757 69 V HN 0.061 nan 8.190 nan 0.000 0.469 70 N N 2.205 120.912 118.700 0.012 0.000 2.036 70 N HA -0.098 4.651 4.740 0.015 0.000 0.195 70 N C -0.587 174.931 175.510 0.014 0.000 1.037 70 N CA 2.536 55.597 53.050 0.017 0.000 0.855 70 N CB -1.872 36.624 38.487 0.015 0.000 1.033 70 N HN 0.463 nan 8.380 nan 0.000 0.423 71 P HA 0.101 nan 4.420 nan 0.000 0.229 71 P C 0.552 177.864 177.300 0.021 0.000 1.160 71 P CA 0.679 63.786 63.100 0.011 0.000 0.777 71 P CB 0.111 31.817 31.700 0.010 0.000 0.814 72 C N -1.525 117.792 119.300 0.029 0.000 2.527 72 C HA 0.180 4.649 4.460 0.015 0.000 0.280 72 C C 1.040 176.095 174.990 0.108 0.000 1.353 72 C CA 0.012 59.075 59.018 0.075 0.000 1.749 72 C CB -0.464 27.299 27.740 0.038 0.000 2.088 72 C HN 0.088 nan 8.230 nan 0.000 0.508 73 I N 1.956 122.564 120.570 0.062 0.000 2.312 73 I HA 0.288 4.466 4.170 0.015 0.000 0.290 73 I C 1.272 177.384 176.117 -0.008 0.000 1.008 73 I CA 0.240 61.571 61.300 0.050 0.000 1.226 73 I CB 0.455 38.511 38.000 0.095 0.000 1.371 73 I HN 0.266 nan 8.210 nan 0.000 0.468 74 G N 4.634 113.386 108.800 -0.080 0.000 2.719 74 G HA2 0.367 4.336 3.960 0.015 0.000 0.211 74 G HA3 0.367 4.336 3.960 0.015 0.000 0.211 74 G C 0.572 175.427 174.900 -0.075 0.000 1.140 74 G CA 0.253 45.296 45.100 -0.095 0.000 0.790 74 G HN 0.733 nan 8.290 nan 0.000 0.529 75 G N -1.193 107.573 108.800 -0.056 0.000 2.720 75 G HA2 0.485 4.454 3.960 0.015 0.000 0.295 75 G HA3 0.485 4.454 3.960 0.015 0.000 0.295 75 G C -2.092 172.904 174.900 0.161 0.000 1.437 75 G CA -0.375 44.767 45.100 0.069 0.000 0.886 75 G HN 0.334 nan 8.290 nan 0.000 0.509 76 V N 1.866 121.931 119.914 0.251 0.000 2.525 76 V HA 0.407 4.536 4.120 0.015 0.000 0.299 76 V C -0.188 175.956 176.094 0.084 0.000 1.034 76 V CA -0.561 61.819 62.300 0.132 0.000 0.863 76 V CB 1.481 33.322 31.823 0.029 0.000 0.999 76 V HN 0.672 nan 8.190 nan 0.000 0.423 77 I N 6.049 126.663 120.570 0.074 0.000 2.342 77 I HA 0.437 4.615 4.170 0.015 0.000 0.291 77 I C -0.331 175.742 176.117 -0.074 0.000 1.010 77 I CA -0.081 61.194 61.300 -0.041 0.000 1.308 77 I CB 0.840 38.875 38.000 0.058 0.000 1.400 77 I HN 0.355 nan 8.210 nan 0.000 0.488 78 L N 5.402 126.541 121.223 -0.140 0.000 2.303 78 L HA 0.543 4.892 4.340 0.015 0.000 0.266 78 L C -0.477 176.377 176.870 -0.026 0.000 1.011 78 L CA -0.818 53.968 54.840 -0.090 0.000 0.818 78 L CB 1.923 43.896 42.059 -0.143 0.000 1.326 78 L HN 0.383 nan 8.230 nan 0.000 0.435 79 F N -0.386 119.508 119.950 -0.094 0.000 2.378 79 F HA 0.238 4.785 4.527 0.034 0.000 0.325 79 F C 1.456 177.257 175.800 0.002 0.000 1.097 79 F CA -0.051 57.929 58.000 -0.033 0.000 1.079 79 F CB 0.863 39.869 39.000 0.010 0.000 1.240 79 F HN 0.538 nan 8.300 nan 0.000 0.519 80 H N 1.620 120.111 119.070 -0.965 0.000 2.292 80 H HA -0.231 4.332 4.556 0.012 0.000 0.292 80 H C 2.137 177.381 175.328 -0.141 0.000 1.100 80 H CA 2.670 58.410 56.048 -0.513 0.000 1.238 80 H CB -0.110 29.319 29.762 -0.554 0.000 1.355 80 H HN 0.823 nan 8.280 nan 0.000 0.484 81 E N -0.931 119.253 120.200 -0.028 0.000 2.049 81 E HA -0.206 4.153 4.350 0.015 0.000 0.198 81 E C 1.956 178.670 176.600 0.190 0.000 1.007 81 E CA 2.119 58.663 56.400 0.240 0.000 0.809 81 E CB -0.125 29.841 29.700 0.443 0.000 0.749 81 E HN 0.619 nan 8.360 nan 0.000 0.450 82 T N 1.440 116.107 114.554 0.189 0.000 2.881 82 T HA -0.157 4.202 4.350 0.015 0.000 0.270 82 T C 1.752 176.503 174.700 0.085 0.000 1.068 82 T CA 0.939 63.139 62.100 0.167 0.000 1.131 82 T CB -0.219 68.693 68.868 0.072 0.000 0.871 82 T HN 0.124 nan 8.240 nan 0.000 0.479 83 L N 0.161 121.296 121.223 -0.147 0.000 2.265 83 L HA 0.002 4.350 4.340 0.015 0.000 0.215 83 L C 0.907 177.443 176.870 -0.558 0.000 1.117 83 L CA 1.541 56.136 54.840 -0.408 0.000 0.782 83 L CB -0.409 41.236 42.059 -0.691 0.000 0.914 83 L HN 0.286 nan 8.230 nan 0.000 0.441 84 Y N -1.169 119.104 120.300 -0.045 0.000 2.636 84 Y HA 0.359 4.918 4.550 0.014 0.000 0.260 84 Y C 0.703 176.589 175.900 -0.024 0.000 1.177 84 Y CA -0.647 57.424 58.100 -0.047 0.000 1.209 84 Y CB -0.159 38.248 38.460 -0.089 0.000 1.166 84 Y HN 0.221 nan 8.280 nan 0.000 0.531 85 Q N 0.479 120.332 119.800 0.088 0.000 2.195 85 Q HA 0.545 4.894 4.340 0.015 0.000 0.250 85 Q C -0.583 175.146 176.000 -0.452 0.000 0.988 85 Q CA -0.931 54.856 55.803 -0.027 0.000 0.911 85 Q CB 1.954 30.819 28.738 0.212 0.000 1.258 85 Q HN 0.138 nan 8.270 nan 0.000 0.475 86 K N -0.152 119.878 120.400 -0.616 0.000 2.435 86 K HA 0.671 4.999 4.320 0.015 0.000 0.251 86 K C -1.094 175.002 176.600 -0.840 0.000 0.954 86 K CA -0.732 55.105 56.287 -0.750 0.000 0.820 86 K CB 1.972 34.280 32.500 -0.319 0.000 1.292 86 K HN 0.636 nan 8.250 nan 0.000 0.436 87 A N 0.680 123.102 122.820 -0.664 0.000 2.280 87 A HA 0.108 4.437 4.320 0.015 0.000 0.268 87 A C 0.379 177.897 177.584 -0.110 0.000 1.111 87 A CA -0.163 51.721 52.037 -0.254 0.000 0.814 87 A CB 0.041 19.005 19.000 -0.061 0.000 1.093 87 A HN 0.829 nan 8.150 nan 0.000 0.498 88 D N 0.094 120.491 120.400 -0.005 0.000 2.265 88 D HA -0.143 4.505 4.640 0.015 0.000 0.208 88 D C 0.670 176.970 176.300 -0.000 0.000 0.977 88 D CA 1.792 55.805 54.000 0.022 0.000 0.871 88 D CB -0.154 40.689 40.800 0.071 0.000 0.925 88 D HN 0.711 nan 8.370 nan 0.000 0.485 89 D N -1.421 118.970 120.400 -0.016 0.000 2.328 89 D HA 0.173 4.822 4.640 0.015 0.000 0.221 89 D C 1.515 177.795 176.300 -0.035 0.000 1.072 89 D CA 0.516 54.507 54.000 -0.016 0.000 0.850 89 D CB -0.002 40.794 40.800 -0.008 0.000 0.922 89 D HN 0.149 nan 8.370 nan 0.000 0.516 90 G N 0.394 109.157 108.800 -0.061 0.000 2.179 90 G HA2 -0.340 3.629 3.960 0.015 0.000 0.260 90 G HA3 -0.340 3.629 3.960 0.015 0.000 0.260 90 G C 0.288 175.131 174.900 -0.094 0.000 0.977 90 G CA -0.145 44.911 45.100 -0.073 0.000 0.641 90 G HN 0.441 nan 8.290 nan 0.000 0.533 91 R N 1.243 121.683 120.500 -0.099 0.000 2.347 91 R HA 0.367 4.716 4.340 0.015 0.000 0.304 91 R C -2.426 173.774 176.300 -0.168 0.000 1.072 91 R CA -1.545 54.499 56.100 -0.093 0.000 0.980 91 R CB 0.541 30.811 30.300 -0.050 0.000 0.986 91 R HN 0.138 nan 8.270 nan 0.000 0.448 92 P HA -0.064 nan 4.420 nan 0.000 0.266 92 P C 0.173 177.410 177.300 -0.105 0.000 1.195 92 P CA 0.119 63.119 63.100 -0.167 0.000 0.768 92 P CB 0.356 32.009 31.700 -0.079 0.000 0.838 93 F N 3.868 123.780 119.950 -0.064 0.000 2.154 93 F HA -0.117 4.425 4.527 0.025 0.000 0.301 93 F C -0.491 175.258 175.800 -0.085 0.000 1.087 93 F CA 1.740 59.692 58.000 -0.080 0.000 1.274 93 F CB -2.636 36.307 39.000 -0.095 0.000 1.009 93 F HN 0.442 nan 8.300 nan 0.000 0.485 94 P HA -0.209 nan 4.420 nan 0.000 0.218 94 P C 1.654 178.964 177.300 0.016 0.000 1.148 94 P CA 1.607 64.710 63.100 0.005 0.000 0.822 94 P CB -0.154 31.513 31.700 -0.056 0.000 0.784 95 Q N -0.331 119.478 119.800 0.016 0.000 2.123 95 Q HA -0.097 4.252 4.340 0.015 0.000 0.199 95 Q C 1.818 177.834 176.000 0.028 0.000 0.966 95 Q CA 1.194 57.005 55.803 0.013 0.000 0.845 95 Q CB -0.310 28.427 28.738 -0.002 0.000 0.907 95 Q HN 0.032 nan 8.270 nan 0.000 0.439 96 V N 0.948 120.895 119.914 0.054 0.000 2.358 96 V HA -0.276 3.853 4.120 0.015 0.000 0.246 96 V C 2.236 178.358 176.094 0.047 0.000 1.047 96 V CA 1.576 63.914 62.300 0.064 0.000 1.035 96 V CB -0.449 31.454 31.823 0.134 0.000 0.658 96 V HN 0.386 nan 8.190 nan 0.000 0.452 97 I N -0.273 120.323 120.570 0.044 0.000 2.179 97 I HA -0.259 3.920 4.170 0.015 0.000 0.242 97 I C 2.553 178.688 176.117 0.029 0.000 1.088 97 I CA 1.698 63.014 61.300 0.026 0.000 1.357 97 I CB -0.430 37.579 38.000 0.015 0.000 1.051 97 I HN 0.271 nan 8.210 nan 0.000 0.409 98 K N 0.657 121.074 120.400 0.028 0.000 2.097 98 K HA -0.131 4.198 4.320 0.015 0.000 0.205 98 K C 2.168 178.782 176.600 0.023 0.000 1.050 98 K CA 1.760 58.062 56.287 0.027 0.000 0.938 98 K CB -0.304 32.210 32.500 0.023 0.000 0.718 98 K HN 0.391 nan 8.250 nan 0.000 0.442 99 S N 1.217 116.930 115.700 0.022 0.000 2.500 99 S HA -0.086 4.393 4.470 0.015 0.000 0.239 99 S C 1.350 175.961 174.600 0.019 0.000 0.989 99 S CA 0.935 59.146 58.200 0.019 0.000 0.951 99 S CB -0.081 63.129 63.200 0.018 0.000 0.759 99 S HN 0.218 nan 8.310 nan 0.000 0.523 100 K N 0.517 120.931 120.400 0.022 0.000 2.440 100 K HA 0.358 4.687 4.320 0.015 0.000 0.206 100 K C 0.913 177.526 176.600 0.022 0.000 1.025 100 K CA 0.240 56.541 56.287 0.023 0.000 1.135 100 K CB 0.309 32.825 32.500 0.027 0.000 0.856 100 K HN 0.439 nan 8.250 nan 0.000 0.502 101 G N 1.050 109.863 108.800 0.021 0.000 2.143 101 G HA2 -0.239 3.730 3.960 0.015 0.000 0.248 101 G HA3 -0.239 3.730 3.960 0.015 0.000 0.248 101 G C 0.234 175.147 174.900 0.022 0.000 0.991 101 G CA -0.038 45.074 45.100 0.019 0.000 0.689 101 G HN 0.475 nan 8.290 nan 0.000 0.522 102 G N -1.338 107.481 108.800 0.031 0.000 2.417 102 G HA2 0.724 4.692 3.960 0.015 0.000 0.334 102 G HA3 0.724 4.692 3.960 0.015 0.000 0.334 102 G C -0.216 174.723 174.900 0.065 0.000 1.150 102 G CA -0.183 44.942 45.100 0.042 0.000 0.923 102 G HN 0.860 nan 8.290 nan 0.000 0.485 103 V N 0.715 120.691 119.914 0.104 0.000 2.539 103 V HA 0.331 4.460 4.120 0.015 0.000 0.292 103 V C 0.218 176.481 176.094 0.282 0.000 1.045 103 V CA -0.635 61.775 62.300 0.182 0.000 0.945 103 V CB 1.594 33.539 31.823 0.203 0.000 0.993 103 V HN 0.477 nan 8.190 nan 0.000 0.464 104 V N 3.591 123.593 119.914 0.146 0.000 2.432 104 V HA 0.699 4.827 4.120 0.015 0.000 0.275 104 V C 0.760 176.583 176.094 -0.451 0.000 1.043 104 V CA 0.007 62.273 62.300 -0.056 0.000 0.925 104 V CB 1.163 32.929 31.823 -0.095 0.000 0.985 104 V HN 1.020 nan 8.190 nan 0.000 0.466 105 G N 3.530 111.766 108.800 -0.940 0.000 2.511 105 G HA2 0.762 4.730 3.960 0.015 0.000 0.318 105 G HA3 0.762 4.730 3.960 0.015 0.000 0.318 105 G C -1.554 172.889 174.900 -0.762 0.000 1.210 105 G CA -0.553 43.517 45.100 -1.716 0.000 0.969 105 G HN 0.596 nan 8.290 nan 0.000 0.484 106 I N -0.575 119.632 120.570 -0.605 0.000 2.656 106 I HA 0.454 4.632 4.170 0.015 0.000 0.292 106 I C -0.391 175.557 176.117 -0.281 0.000 1.144 106 I CA -1.162 59.862 61.300 -0.460 0.000 1.038 106 I CB 2.217 39.787 38.000 -0.717 0.000 1.244 106 I HN 0.398 nan 8.210 nan 0.000 0.420 107 K N 5.705 125.992 120.400 -0.188 0.000 2.339 107 K HA 0.392 4.721 4.320 0.015 0.000 0.286 107 K C 0.387 176.952 176.600 -0.058 0.000 1.050 107 K CA 0.095 56.344 56.287 -0.063 0.000 0.956 107 K CB 0.904 33.419 32.500 0.025 0.000 0.990 107 K HN 0.621 nan 8.250 nan 0.000 0.475 108 V N -0.065 119.868 119.914 0.032 0.000 3.604 108 V HA 0.083 4.211 4.120 0.015 0.000 0.277 108 V C 0.162 176.281 176.094 0.041 0.000 1.399 108 V CA -0.017 62.358 62.300 0.125 0.000 1.034 108 V CB -0.336 31.671 31.823 0.306 0.000 0.824 108 V HN 0.814 nan 8.190 nan 0.000 0.439 109 D N 0.987 121.260 120.400 -0.212 0.000 2.360 109 D HA 0.207 4.855 4.640 0.015 0.000 0.242 109 D C 0.245 176.310 176.300 -0.392 0.000 1.184 109 D CA -0.221 53.357 54.000 -0.703 0.000 0.930 109 D CB 0.746 40.725 40.800 -1.370 0.000 1.161 109 D HN 0.273 nan 8.370 nan 0.000 0.447 110 K N 0.598 120.756 120.400 -0.402 0.000 2.699 110 K HA 0.444 4.773 4.320 0.015 0.000 0.210 110 K C 0.212 176.695 176.600 -0.195 0.000 1.076 110 K CA -0.286 55.882 56.287 -0.198 0.000 1.109 110 K CB 0.579 33.013 32.500 -0.110 0.000 0.862 110 K HN 0.733 nan 8.250 nan 0.000 0.470 111 G N 0.682 109.319 108.800 -0.273 0.000 2.756 111 G HA2 -0.229 3.740 3.960 0.015 0.000 0.678 111 G HA3 -0.229 3.740 3.960 0.015 0.000 0.678 111 G C -0.352 174.432 174.900 -0.194 0.000 1.349 111 G CA -0.564 44.414 45.100 -0.203 0.000 0.847 111 G HN 0.222 nan 8.290 nan 0.000 0.548 112 V N -1.865 117.972 119.914 -0.129 0.000 2.743 112 V HA 0.899 5.028 4.120 0.015 0.000 0.301 112 V C 0.938 177.002 176.094 -0.050 0.000 1.057 112 V CA 0.042 62.291 62.300 -0.085 0.000 1.006 112 V CB 1.175 32.961 31.823 -0.062 0.000 1.024 112 V HN 2.262 nan 8.190 nan 0.000 0.473 113 V N -0.182 119.717 119.914 -0.026 0.000 2.925 113 V HA 0.752 4.881 4.120 0.015 0.000 0.311 113 V C -2.732 173.362 176.094 0.001 0.000 1.104 113 V CA -2.306 59.988 62.300 -0.011 0.000 0.954 113 V CB 1.837 33.658 31.823 -0.003 0.000 1.022 113 V HN 0.881 nan 8.190 nan 0.000 0.427 114 P HA 0.289 nan 4.420 nan 0.000 0.271 114 P C -0.789 176.520 177.300 0.014 0.000 1.216 114 P CA -0.049 63.056 63.100 0.009 0.000 0.776 114 P CB 1.098 32.803 31.700 0.008 0.000 0.881 115 L N 2.693 123.927 121.223 0.017 0.000 2.255 115 L HA 0.384 4.733 4.340 0.015 0.000 0.289 115 L C 0.988 177.868 176.870 0.018 0.000 1.046 115 L CA -0.840 54.012 54.840 0.020 0.000 0.816 115 L CB 0.898 42.970 42.059 0.022 0.000 1.197 115 L HN 0.429 nan 8.230 nan 0.000 0.427 116 A N 2.659 125.489 122.820 0.016 0.000 2.531 116 A HA 0.423 4.751 4.320 0.015 0.000 0.236 116 A C 1.302 178.895 177.584 0.015 0.000 1.062 116 A CA 0.723 52.769 52.037 0.015 0.000 0.760 116 A CB 0.034 19.042 19.000 0.013 0.000 0.995 116 A HN 1.135 nan 8.150 nan 0.000 0.501 117 G N 0.966 109.774 108.800 0.014 0.000 2.179 117 G HA2 -0.142 3.827 3.960 0.015 0.000 0.260 117 G HA3 -0.142 3.827 3.960 0.015 0.000 0.260 117 G C 0.515 175.424 174.900 0.015 0.000 0.977 117 G CA 1.319 46.426 45.100 0.012 0.000 0.641 117 G HN 2.242 nan 8.290 nan 0.000 0.533 118 T N -2.579 111.987 114.554 0.021 0.000 2.927 118 T HA 0.615 4.973 4.350 0.015 0.000 0.286 118 T C -0.005 174.717 174.700 0.036 0.000 1.040 118 T CA -0.111 62.006 62.100 0.029 0.000 1.010 118 T CB 1.915 70.801 68.868 0.030 0.000 1.177 118 T HN 0.307 nan 8.240 nan 0.000 0.546 119 N N -0.006 118.725 118.700 0.052 0.000 3.229 119 N HA 0.384 5.132 4.740 0.015 0.000 0.275 119 N C 1.147 176.684 175.510 0.045 0.000 1.225 119 N CA 0.600 53.686 53.050 0.060 0.000 1.119 119 N CB -0.882 37.665 38.487 0.100 0.000 1.392 119 N HN 1.218 nan 8.380 nan 0.000 0.520 120 G N 0.933 109.754 108.800 0.034 0.000 2.153 120 G HA2 -0.268 3.701 3.960 0.015 0.000 0.252 120 G HA3 -0.268 3.701 3.960 0.015 0.000 0.252 120 G C -0.117 174.796 174.900 0.023 0.000 0.994 120 G CA 0.164 45.280 45.100 0.026 0.000 0.698 120 G HN 0.572 nan 8.290 nan 0.000 0.521 121 E N 0.160 120.375 120.200 0.025 0.000 2.314 121 E HA 0.633 4.992 4.350 0.015 0.000 0.262 121 E C 0.703 177.314 176.600 0.018 0.000 1.093 121 E CA 0.218 56.631 56.400 0.022 0.000 0.908 121 E CB 1.085 30.802 29.700 0.028 0.000 1.091 121 E HN 0.469 nan 8.360 nan 0.000 0.425 122 T N -1.934 112.630 114.554 0.017 0.000 2.838 122 T HA 0.551 4.909 4.350 0.015 0.000 0.292 122 T C -0.328 174.386 174.700 0.023 0.000 1.113 122 T CA -0.795 61.313 62.100 0.015 0.000 1.008 122 T CB 1.967 70.837 68.868 0.003 0.000 1.259 122 T HN 0.380 nan 8.240 nan 0.000 0.520 123 T N -0.511 114.060 114.554 0.028 0.000 2.831 123 T HA 0.713 5.072 4.350 0.015 0.000 0.287 123 T C -1.080 173.648 174.700 0.047 0.000 1.070 123 T CA -0.424 61.708 62.100 0.053 0.000 1.010 123 T CB 1.719 70.625 68.868 0.063 0.000 1.264 123 T HN 0.873 nan 8.240 nan 0.000 0.532 124 T N 2.221 116.838 114.554 0.104 0.000 2.856 124 T HA 0.581 4.940 4.350 0.015 0.000 0.283 124 T C -0.637 174.132 174.700 0.115 0.000 1.008 124 T CA -0.729 61.386 62.100 0.025 0.000 0.997 124 T CB 1.522 70.345 68.868 -0.074 0.000 0.992 124 T HN 0.721 nan 8.240 nan 0.000 0.454 125 Q N 0.594 120.360 119.800 -0.057 0.000 2.240 125 Q HA 0.775 5.124 4.340 0.015 0.000 0.260 125 Q C 0.434 176.380 176.000 -0.089 0.000 1.018 125 Q CA -1.092 54.733 55.803 0.037 0.000 0.898 125 Q CB 1.556 30.301 28.738 0.012 0.000 1.301 125 Q HN 0.857 nan 8.270 nan 0.000 0.469 126 G N -0.164 108.719 108.800 0.138 0.000 2.507 126 G HA2 -0.144 3.825 3.960 0.015 0.000 0.205 126 G HA3 -0.144 3.825 3.960 0.015 0.000 0.205 126 G C 0.320 175.449 174.900 0.382 0.000 0.996 126 G CA -0.022 45.166 45.100 0.147 0.000 0.776 126 G HN 0.495 nan 8.290 nan 0.000 0.532 127 L N 0.633 122.078 121.223 0.370 0.000 2.240 127 L HA 0.175 4.524 4.340 0.015 0.000 0.211 127 L C 0.538 177.502 176.870 0.157 0.000 1.106 127 L CA 0.296 55.288 54.840 0.254 0.000 0.793 127 L CB -0.273 41.885 42.059 0.164 0.000 0.927 127 L HN 0.060 nan 8.230 nan 0.000 0.446 128 D N 1.400 121.875 120.400 0.125 0.000 2.472 128 D HA 0.167 4.816 4.640 0.015 0.000 0.248 128 D C 1.256 177.599 176.300 0.072 0.000 1.174 128 D CA 1.148 55.197 54.000 0.081 0.000 0.883 128 D CB 0.652 41.488 40.800 0.060 0.000 1.149 128 D HN 0.298 nan 8.370 nan 0.000 0.488 129 G N 2.167 111.000 108.800 0.056 0.000 2.203 129 G HA2 -0.346 3.622 3.960 0.015 0.000 0.263 129 G HA3 -0.346 3.622 3.960 0.015 0.000 0.263 129 G C 1.007 175.942 174.900 0.058 0.000 1.012 129 G CA 0.542 45.667 45.100 0.042 0.000 0.749 129 G HN 0.516 nan 8.290 nan 0.000 0.512 130 L N 0.849 122.130 121.223 0.095 0.000 2.131 130 L HA 0.094 4.442 4.340 0.015 0.000 0.210 130 L C 2.721 179.652 176.870 0.102 0.000 1.092 130 L CA 2.933 57.854 54.840 0.135 0.000 0.759 130 L CB -0.717 41.457 42.059 0.193 0.000 0.903 130 L HN 0.372 nan 8.230 nan 0.000 0.435 131 S N -0.653 115.088 115.700 0.067 0.000 2.353 131 S HA -0.228 4.251 4.470 0.015 0.000 0.222 131 S C 1.861 176.480 174.600 0.030 0.000 1.035 131 S CA 1.655 59.883 58.200 0.047 0.000 1.025 131 S CB -0.213 63.006 63.200 0.031 0.000 0.902 131 S HN 0.592 nan 8.310 nan 0.000 0.440 132 E N 0.808 121.016 120.200 0.013 0.000 2.110 132 E HA -0.037 4.322 4.350 0.015 0.000 0.193 132 E C 2.337 178.905 176.600 -0.053 0.000 0.988 132 E CA 0.974 57.365 56.400 -0.015 0.000 0.804 132 E CB -0.153 29.534 29.700 -0.021 0.000 0.745 132 E HN 0.474 nan 8.360 nan 0.000 0.458 133 R N -0.450 120.018 120.500 -0.052 0.000 2.075 133 R HA -0.030 4.318 4.340 0.015 0.000 0.232 133 R C 2.345 178.565 176.300 -0.133 0.000 1.126 133 R CA 1.288 57.282 56.100 -0.177 0.000 0.963 133 R CB -0.562 29.704 30.300 -0.057 0.000 0.858 133 R HN 0.243 nan 8.270 nan 0.000 0.435 134 C N 0.265 119.617 119.300 0.087 0.000 2.429 134 C HA -0.067 4.402 4.460 0.015 0.000 0.277 134 C C 2.939 177.991 174.990 0.104 0.000 1.262 134 C CA 0.827 59.952 59.018 0.178 0.000 1.733 134 C CB -0.924 26.902 27.740 0.144 0.000 2.010 134 C HN 0.597 nan 8.230 nan 0.000 0.483 135 A N -0.146 122.698 122.820 0.040 0.000 1.902 135 A HA -0.252 4.077 4.320 0.015 0.000 0.217 135 A C 2.069 179.661 177.584 0.014 0.000 1.181 135 A CA 2.208 54.260 52.037 0.026 0.000 0.623 135 A CB -0.626 18.379 19.000 0.008 0.000 0.818 135 A HN 0.595 nan 8.150 nan 0.000 0.443 136 Q N -1.357 118.417 119.800 -0.043 0.000 2.083 136 Q HA -0.124 4.225 4.340 0.015 0.000 0.198 136 Q C 1.705 177.715 176.000 0.016 0.000 0.969 136 Q CA 1.783 57.551 55.803 -0.059 0.000 0.838 136 Q CB -0.551 28.091 28.738 -0.160 0.000 0.900 136 Q HN 0.671 nan 8.270 nan 0.000 0.436 137 Y N 0.387 120.730 120.300 0.070 0.000 2.224 137 Y HA -0.133 4.428 4.550 0.018 0.000 0.289 137 Y C 2.179 178.081 175.900 0.003 0.000 1.146 137 Y CA 1.483 59.604 58.100 0.036 0.000 1.182 137 Y CB -0.530 37.942 38.460 0.020 0.000 0.983 137 Y HN 0.122 nan 8.280 nan 0.000 0.524 138 K N 0.967 121.470 120.400 0.171 0.000 2.032 138 K HA -0.172 4.157 4.320 0.015 0.000 0.209 138 K C 1.806 178.449 176.600 0.071 0.000 1.048 138 K CA 1.728 58.074 56.287 0.098 0.000 0.927 138 K CB -0.174 32.373 32.500 0.078 0.000 0.712 138 K HN 0.178 nan 8.250 nan 0.000 0.441 139 K N 0.121 120.561 120.400 0.068 0.000 2.097 139 K HA -0.096 4.233 4.320 0.015 0.000 0.206 139 K C 0.855 177.490 176.600 0.059 0.000 1.049 139 K CA 1.405 57.724 56.287 0.053 0.000 0.933 139 K CB -0.040 32.487 32.500 0.044 0.000 0.717 139 K HN 0.217 nan 8.250 nan 0.000 0.442 140 D N -0.656 119.794 120.400 0.084 0.000 2.324 140 D HA 0.051 4.700 4.640 0.015 0.000 0.235 140 D C 0.971 177.271 176.300 -0.001 0.000 1.095 140 D CA 0.641 54.681 54.000 0.068 0.000 0.871 140 D CB 0.782 41.664 40.800 0.136 0.000 0.906 140 D HN 0.449 nan 8.370 nan 0.000 0.522 141 G N 0.004 108.811 108.800 0.011 0.000 2.218 141 G HA2 -0.155 3.814 3.960 0.015 0.000 0.216 141 G HA3 -0.155 3.814 3.960 0.015 0.000 0.216 141 G C 0.536 175.420 174.900 -0.027 0.000 0.994 141 G CA -0.039 45.054 45.100 -0.013 0.000 0.637 141 G HN 0.571 nan 8.290 nan 0.000 0.505 142 A N 0.146 122.946 122.820 -0.033 0.000 2.340 142 A HA 0.650 4.979 4.320 0.015 0.000 0.268 142 A C 0.722 178.300 177.584 -0.009 0.000 1.100 142 A CA 0.640 52.627 52.037 -0.083 0.000 0.803 142 A CB 0.522 19.431 19.000 -0.151 0.000 1.043 142 A HN 0.131 nan 8.150 nan 0.000 0.488 143 D N -0.316 120.090 120.400 0.009 0.000 2.498 143 D HA 0.208 4.857 4.640 0.015 0.000 0.223 143 D C -0.409 176.027 176.300 0.228 0.000 1.125 143 D CA 0.780 54.856 54.000 0.126 0.000 0.835 143 D CB 0.465 41.368 40.800 0.171 0.000 1.086 143 D HN 0.534 nan 8.370 nan 0.000 0.510 144 F N 0.236 120.192 119.950 0.011 0.000 2.664 144 F HA 0.814 5.347 4.527 0.010 0.000 0.317 144 F C -1.332 174.488 175.800 0.033 0.000 1.108 144 F CA -1.571 56.441 58.000 0.019 0.000 0.957 144 F CB 1.190 40.195 39.000 0.007 0.000 1.365 144 F HN -0.188 nan 8.300 nan 0.000 0.475 145 A N 1.400 124.351 122.820 0.219 0.000 2.485 145 A HA 0.800 5.129 4.320 0.015 0.000 0.292 145 A C -1.634 176.134 177.584 0.308 0.000 1.147 145 A CA -0.906 51.223 52.037 0.152 0.000 0.750 145 A CB 2.071 21.228 19.000 0.262 0.000 1.331 145 A HN 0.818 nan 8.150 nan 0.000 0.419 146 K N 1.026 121.558 120.400 0.220 0.000 2.397 146 K HA 0.418 4.746 4.320 0.015 0.000 0.253 146 K C -2.236 174.434 176.600 0.117 0.000 0.932 146 K CA -0.341 56.063 56.287 0.196 0.000 0.795 146 K CB 1.742 34.306 32.500 0.106 0.000 1.159 146 K HN 0.799 nan 8.250 nan 0.000 0.424 147 W N 6.232 127.395 121.300 -0.229 0.000 3.132 147 W HA 0.362 5.034 4.660 0.020 0.000 0.337 147 W C -1.633 174.716 176.519 -0.283 0.000 1.082 147 W CA -0.568 56.491 57.345 -0.476 0.000 1.242 147 W CB 1.175 29.794 29.460 -1.402 0.000 1.354 147 W HN 0.719 nan 8.180 nan 0.000 0.461 148 R N 5.166 125.539 120.500 -0.213 0.000 2.387 148 R HA 0.661 5.009 4.340 0.015 0.000 0.314 148 R C -1.212 175.049 176.300 -0.065 0.000 0.958 148 R CA -0.044 56.017 56.100 -0.065 0.000 0.846 148 R CB 1.109 31.359 30.300 -0.083 0.000 1.147 148 R HN 0.443 nan 8.270 nan 0.000 0.447 149 C N 3.695 123.038 119.300 0.071 0.000 2.435 149 C HA 0.650 5.119 4.460 0.015 0.000 0.333 149 C C -0.573 174.434 174.990 0.028 0.000 1.202 149 C CA -0.543 58.519 59.018 0.073 0.000 1.830 149 C CB 1.587 29.404 27.740 0.129 0.000 2.326 149 C HN 0.563 nan 8.230 nan 0.000 0.507 150 V N 4.218 124.141 119.914 0.014 0.000 2.531 150 V HA 0.569 4.697 4.120 0.015 0.000 0.301 150 V C -0.459 175.643 176.094 0.012 0.000 1.034 150 V CA -0.297 62.007 62.300 0.007 0.000 0.865 150 V CB 1.323 33.139 31.823 -0.011 0.000 0.995 150 V HN 0.688 nan 8.190 nan 0.000 0.424 151 L N 3.809 125.041 121.223 0.015 0.000 2.341 151 L HA 0.737 5.086 4.340 0.015 0.000 0.267 151 L C -0.439 176.439 176.870 0.013 0.000 1.009 151 L CA -0.727 54.121 54.840 0.014 0.000 0.819 151 L CB 2.401 44.468 42.059 0.013 0.000 1.323 151 L HN 0.576 nan 8.230 nan 0.000 0.425 152 K N 1.858 122.264 120.400 0.009 0.000 2.422 152 K HA 0.596 4.924 4.320 0.015 0.000 0.251 152 K C -1.366 175.223 176.600 -0.017 0.000 0.933 152 K CA -0.625 55.667 56.287 0.007 0.000 0.798 152 K CB 2.093 34.603 32.500 0.018 0.000 1.238 152 K HN 0.519 nan 8.250 nan 0.000 0.428 153 I N 3.219 123.755 120.570 -0.056 0.000 2.352 153 I HA 0.365 4.544 4.170 0.015 0.000 0.290 153 I C 0.601 176.677 176.117 -0.068 0.000 1.036 153 I CA -0.108 61.114 61.300 -0.129 0.000 1.336 153 I CB 1.339 39.091 38.000 -0.414 0.000 1.407 153 I HN 0.824 nan 8.210 nan 0.000 0.497 154 G N 4.205 112.973 108.800 -0.054 0.000 2.815 154 G HA2 0.240 4.208 3.960 0.015 0.000 0.305 154 G HA3 0.240 4.208 3.960 0.015 0.000 0.305 154 G C 0.149 174.991 174.900 -0.096 0.000 1.277 154 G CA -0.208 44.860 45.100 -0.054 0.000 0.795 154 G HN 0.409 nan 8.290 nan 0.000 0.528 155 E N -0.135 119.943 120.200 -0.203 0.000 2.150 155 E HA -0.045 4.314 4.350 0.015 0.000 0.193 155 E C 0.844 177.245 176.600 -0.332 0.000 0.985 155 E CA 1.061 57.257 56.400 -0.340 0.000 0.814 155 E CB 0.044 29.398 29.700 -0.576 0.000 0.752 155 E HN 0.499 nan 8.360 nan 0.000 0.466 156 H N -1.003 118.076 119.070 0.015 0.000 2.767 156 H HA 0.210 4.775 4.556 0.015 0.000 0.260 156 H C 0.142 175.479 175.328 0.016 0.000 1.172 156 H CA 0.126 56.184 56.048 0.016 0.000 1.048 156 H CB 0.399 30.171 29.762 0.016 0.000 1.697 156 H HN 0.006 nan 8.280 nan 0.000 0.606 157 T N -0.777 113.820 114.554 0.071 0.000 2.906 157 T HA 0.456 4.815 4.350 0.015 0.000 0.295 157 T C -3.173 171.539 174.700 0.021 0.000 1.061 157 T CA -2.228 59.901 62.100 0.048 0.000 1.000 157 T CB 3.407 72.295 68.868 0.033 0.000 1.103 157 T HN -0.169 nan 8.240 nan 0.000 0.486 158 P HA 0.257 nan 4.420 nan 0.000 0.280 158 P C 0.043 177.369 177.300 0.043 0.000 1.244 158 P CA -0.273 62.845 63.100 0.029 0.000 0.784 158 P CB 0.958 32.668 31.700 0.017 0.000 0.913 159 S N 1.805 117.532 115.700 0.045 0.000 2.632 159 S HA 0.396 4.874 4.470 0.015 0.000 0.267 159 S C 1.634 176.255 174.600 0.034 0.000 1.276 159 S CA -0.063 58.165 58.200 0.047 0.000 0.998 159 S CB 0.704 63.931 63.200 0.045 0.000 0.953 159 S HN 0.511 nan 8.310 nan 0.000 0.547 160 A N 1.147 123.986 122.820 0.032 0.000 1.903 160 A HA -0.121 4.208 4.320 0.015 0.000 0.219 160 A C 2.063 179.659 177.584 0.021 0.000 1.191 160 A CA 1.952 54.004 52.037 0.025 0.000 0.638 160 A CB -1.207 17.807 19.000 0.023 0.000 0.823 160 A HN 1.016 nan 8.150 nan 0.000 0.451 161 L N -0.303 120.933 121.223 0.021 0.000 1.994 161 L HA -0.075 4.274 4.340 0.015 0.000 0.208 161 L C 2.700 179.582 176.870 0.021 0.000 1.071 161 L CA 2.515 57.367 54.840 0.020 0.000 0.745 161 L CB -1.004 41.067 42.059 0.020 0.000 0.892 161 L HN 0.353 nan 8.230 nan 0.000 0.431 162 A N -0.220 122.614 122.820 0.023 0.000 1.908 162 A HA -0.221 4.107 4.320 0.015 0.000 0.218 162 A C 2.295 179.890 177.584 0.019 0.000 1.181 162 A CA 2.332 54.383 52.037 0.023 0.000 0.627 162 A CB -0.991 18.025 19.000 0.025 0.000 0.818 162 A HN 0.574 nan 8.150 nan 0.000 0.445 163 I N -1.030 119.549 120.570 0.015 0.000 2.163 163 I HA -0.272 3.907 4.170 0.015 0.000 0.240 163 I C 2.774 178.892 176.117 0.002 0.000 1.081 163 I CA 1.774 63.078 61.300 0.006 0.000 1.353 163 I CB -0.328 37.674 38.000 0.004 0.000 1.054 163 I HN 0.466 nan 8.210 nan 0.000 0.407 164 M N 0.768 120.373 119.600 0.007 0.000 2.086 164 M HA -0.246 4.243 4.480 0.015 0.000 0.261 164 M C 2.247 178.551 176.300 0.008 0.000 1.067 164 M CA 2.122 57.426 55.300 0.007 0.000 1.116 164 M CB -0.324 32.284 32.600 0.013 0.000 1.348 164 M HN 0.145 nan 8.290 nan 0.000 0.407 165 E N 1.042 121.251 120.200 0.015 0.000 2.051 165 E HA -0.186 4.172 4.350 0.015 0.000 0.192 165 E C 1.572 178.182 176.600 0.017 0.000 0.991 165 E CA 1.983 58.395 56.400 0.020 0.000 0.799 165 E CB -0.574 29.143 29.700 0.028 0.000 0.748 165 E HN 0.553 nan 8.360 nan 0.000 0.449 166 N N -0.019 118.693 118.700 0.020 0.000 2.223 166 N HA -0.122 4.627 4.740 0.015 0.000 0.185 166 N C 1.602 177.103 175.510 -0.015 0.000 1.016 166 N CA 1.327 54.393 53.050 0.027 0.000 0.863 166 N CB -0.190 38.317 38.487 0.032 0.000 0.983 166 N HN 0.328 nan 8.380 nan 0.000 0.429 167 A N 1.086 123.885 122.820 -0.035 0.000 1.929 167 A HA -0.127 4.202 4.320 0.015 0.000 0.216 167 A C 2.110 179.627 177.584 -0.112 0.000 1.176 167 A CA 1.389 53.380 52.037 -0.076 0.000 0.628 167 A CB -0.622 18.343 19.000 -0.059 0.000 0.816 167 A HN 0.295 nan 8.150 nan 0.000 0.444 168 N N -0.385 118.269 118.700 -0.077 0.000 2.106 168 N HA -0.123 4.626 4.740 0.015 0.000 0.188 168 N C 1.539 176.920 175.510 -0.216 0.000 1.029 168 N CA 1.524 54.510 53.050 -0.107 0.000 0.848 168 N CB -0.270 38.218 38.487 0.001 0.000 1.007 168 N HN 0.126 nan 8.380 nan 0.000 0.423 169 V N 0.416 120.250 119.914 -0.133 0.000 2.515 169 V HA -0.092 4.037 4.120 0.015 0.000 0.250 169 V C 1.987 177.865 176.094 -0.360 0.000 1.058 169 V CA 1.222 63.420 62.300 -0.169 0.000 1.064 169 V CB -0.356 31.470 31.823 0.005 0.000 0.675 169 V HN 0.357 nan 8.190 nan 0.000 0.461 170 L N -0.160 120.879 121.223 -0.306 0.000 2.056 170 L HA -0.093 4.255 4.340 0.015 0.000 0.207 170 L C 2.748 179.442 176.870 -0.293 0.000 1.078 170 L CA 1.555 56.194 54.840 -0.334 0.000 0.749 170 L CB -0.774 41.173 42.059 -0.186 0.000 0.901 170 L HN 0.416 nan 8.230 nan 0.000 0.433 171 A N -0.268 122.328 122.820 -0.374 0.000 1.902 171 A HA -0.190 4.139 4.320 0.015 0.000 0.217 171 A C 2.375 179.658 177.584 -0.502 0.000 1.181 171 A CA 1.273 53.022 52.037 -0.481 0.000 0.623 171 A CB -0.385 18.161 19.000 -0.757 0.000 0.818 171 A HN 0.235 nan 8.150 nan 0.000 0.443 172 R N -1.345 118.846 120.500 -0.515 0.000 2.073 172 R HA -0.168 4.181 4.340 0.015 0.000 0.234 172 R C 2.134 178.287 176.300 -0.245 0.000 1.134 172 R CA 1.853 57.775 56.100 -0.296 0.000 0.952 172 R CB -1.252 28.927 30.300 -0.202 0.000 0.850 172 R HN 0.798 nan 8.270 nan 0.000 0.433 173 Y N 1.095 121.090 120.300 -0.508 0.000 2.165 173 Y HA -0.191 4.369 4.550 0.017 0.000 0.286 173 Y C 2.155 177.882 175.900 -0.287 0.000 1.155 173 Y CA 1.459 59.240 58.100 -0.532 0.000 1.164 173 Y CB -0.525 37.245 38.460 -1.151 0.000 0.978 173 Y HN 0.048 nan 8.280 nan 0.000 0.513 174 A N -0.360 122.032 122.820 -0.713 0.000 1.898 174 A HA -0.173 4.155 4.320 0.015 0.000 0.216 174 A C 2.533 179.916 177.584 -0.335 0.000 1.181 174 A CA 1.857 53.505 52.037 -0.648 0.000 0.620 174 A CB -1.474 17.297 19.000 -0.381 0.000 0.819 174 A HN 0.564 nan 8.150 nan 0.000 0.442 175 S N -0.295 115.277 115.700 -0.214 0.000 2.359 175 S HA -0.146 4.333 4.470 0.015 0.000 0.224 175 S C 1.907 176.463 174.600 -0.073 0.000 1.035 175 S CA 1.588 59.737 58.200 -0.084 0.000 1.018 175 S CB -0.518 62.674 63.200 -0.013 0.000 0.876 175 S HN 0.481 nan 8.310 nan 0.000 0.448 176 I N 0.831 121.347 120.570 -0.091 0.000 2.286 176 I HA -0.200 3.979 4.170 0.015 0.000 0.248 176 I C 2.564 178.654 176.117 -0.045 0.000 1.115 176 I CA 0.806 62.081 61.300 -0.042 0.000 1.392 176 I CB -0.487 37.507 38.000 -0.010 0.000 1.065 176 I HN 0.425 nan 8.210 nan 0.000 0.418 177 C N 0.353 119.581 119.300 -0.120 0.000 2.432 177 C HA -0.177 4.292 4.460 0.015 0.000 0.277 177 C C 2.834 177.799 174.990 -0.042 0.000 1.249 177 C CA 0.880 59.844 59.018 -0.089 0.000 1.725 177 C CB -1.061 26.546 27.740 -0.223 0.000 2.028 177 C HN 0.514 nan 8.230 nan 0.000 0.477 178 Q N -0.184 119.583 119.800 -0.056 0.000 2.226 178 Q HA -0.191 4.158 4.340 0.015 0.000 0.204 178 Q C 2.179 178.183 176.000 0.006 0.000 0.975 178 Q CA 1.004 56.805 55.803 -0.003 0.000 0.866 178 Q CB -0.264 28.485 28.738 0.019 0.000 0.915 178 Q HN 0.679 nan 8.270 nan 0.000 0.440 179 Q N 0.270 120.070 119.800 -0.000 0.000 2.369 179 Q HA -0.049 4.300 4.340 0.015 0.000 0.206 179 Q C 0.314 176.321 176.000 0.012 0.000 0.963 179 Q CA 0.900 56.706 55.803 0.006 0.000 0.894 179 Q CB 0.109 28.852 28.738 0.008 0.000 0.965 179 Q HN 0.403 nan 8.270 nan 0.000 0.475 180 N N -1.100 117.611 118.700 0.018 0.000 2.235 180 N HA 0.219 4.967 4.740 0.015 0.000 0.231 180 N C 0.228 175.760 175.510 0.038 0.000 1.177 180 N CA 0.478 53.546 53.050 0.030 0.000 0.874 180 N CB 1.356 39.868 38.487 0.042 0.000 1.097 180 N HN 0.189 nan 8.380 nan 0.000 0.518 181 G N 0.835 109.655 108.800 0.034 0.000 2.176 181 G HA2 -0.271 3.698 3.960 0.015 0.000 0.252 181 G HA3 -0.271 3.698 3.960 0.015 0.000 0.252 181 G C -0.193 174.744 174.900 0.062 0.000 1.024 181 G CA -0.027 45.099 45.100 0.044 0.000 0.755 181 G HN 0.329 nan 8.290 nan 0.000 0.507 182 I N 0.284 120.890 120.570 0.060 0.000 2.406 182 I HA 0.345 4.524 4.170 0.015 0.000 0.290 182 I C 0.531 176.691 176.117 0.072 0.000 0.999 182 I CA -1.195 60.154 61.300 0.080 0.000 1.124 182 I CB 2.101 40.150 38.000 0.082 0.000 1.289 182 I HN -0.140 nan 8.210 nan 0.000 0.441 183 V N 8.882 128.868 119.914 0.120 0.000 2.439 183 V HA 0.164 4.293 4.120 0.015 0.000 0.271 183 V C -1.895 174.258 176.094 0.099 0.000 1.040 183 V CA -1.169 61.189 62.300 0.097 0.000 1.002 183 V CB 0.689 32.569 31.823 0.096 0.000 1.000 183 V HN 0.548 nan 8.190 nan 0.000 0.477 184 P HA 0.357 nan 4.420 nan 0.000 0.286 184 P C -0.641 176.700 177.300 0.068 0.000 1.269 184 P CA -0.291 62.772 63.100 -0.061 0.000 0.787 184 P CB 1.271 32.709 31.700 -0.436 0.000 0.920 185 I N 3.934 124.649 120.570 0.242 0.000 2.297 185 I HA 0.141 4.319 4.170 0.015 0.000 0.291 185 I C 0.341 176.600 176.117 0.237 0.000 1.033 185 I CA -0.980 60.424 61.300 0.173 0.000 1.253 185 I CB 1.464 39.569 38.000 0.175 0.000 1.396 185 I HN 0.027 nan 8.210 nan 0.000 0.476 186 V N 6.745 126.729 119.914 0.117 0.000 2.439 186 V HA 0.077 4.206 4.120 0.015 0.000 0.271 186 V C 0.473 176.591 176.094 0.041 0.000 1.040 186 V CA -0.110 62.243 62.300 0.088 0.000 1.002 186 V CB 0.764 32.549 31.823 -0.063 0.000 1.000 186 V HN 0.715 nan 8.190 nan 0.000 0.477 187 E N 8.025 128.270 120.200 0.076 0.000 2.346 187 E HA 0.346 4.704 4.350 0.015 0.000 0.239 187 E C -2.610 174.020 176.600 0.050 0.000 0.943 187 E CA -1.840 54.593 56.400 0.056 0.000 0.751 187 E CB 1.700 31.447 29.700 0.078 0.000 1.241 187 E HN 0.482 nan 8.360 nan 0.000 0.423 188 P HA 0.187 nan 4.420 nan 0.000 0.220 188 P C -0.831 176.484 177.300 0.025 0.000 1.828 188 P CA -0.358 62.751 63.100 0.014 0.000 1.159 188 P CB 0.358 32.044 31.700 -0.023 0.000 1.758 189 E N 3.654 123.876 120.200 0.036 0.000 2.316 189 E HA 0.229 4.587 4.350 0.015 0.000 0.275 189 E C -0.685 175.939 176.600 0.040 0.000 1.029 189 E CA -0.502 55.925 56.400 0.045 0.000 0.871 189 E CB 0.485 30.213 29.700 0.046 0.000 1.022 189 E HN 0.365 nan 8.360 nan 0.000 0.418 190 I N 6.526 127.126 120.570 0.050 0.000 2.330 190 I HA 0.159 4.338 4.170 0.015 0.000 0.286 190 I C 0.025 176.183 176.117 0.068 0.000 1.025 190 I CA -0.675 60.652 61.300 0.044 0.000 1.197 190 I CB 0.757 38.779 38.000 0.037 0.000 1.358 190 I HN 0.508 nan 8.210 nan 0.000 0.467 191 L N 8.354 129.615 121.223 0.064 0.000 2.516 191 L HA 0.054 4.403 4.340 0.015 0.000 0.288 191 L C -0.991 175.975 176.870 0.159 0.000 1.246 191 L CA -0.759 54.139 54.840 0.096 0.000 0.844 191 L CB 0.174 42.276 42.059 0.072 0.000 1.106 191 L HN 0.460 nan 8.230 nan 0.000 0.509 192 P HA 0.029 nan 4.420 nan 0.000 0.251 192 P C -0.314 177.154 177.300 0.280 0.000 1.223 192 P CA -0.051 63.200 63.100 0.251 0.000 0.796 192 P CB 0.111 31.947 31.700 0.226 0.000 1.068 193 D N 0.916 121.496 120.400 0.300 0.000 2.525 193 D HA 0.362 5.011 4.640 0.015 0.000 0.235 193 D C 1.321 177.778 176.300 0.262 0.000 1.137 193 D CA 1.843 56.007 54.000 0.273 0.000 0.868 193 D CB -0.028 40.898 40.800 0.210 0.000 1.180 193 D HN 0.264 nan 8.370 nan 0.000 0.465 194 G N 1.696 110.605 108.800 0.181 0.000 2.384 194 G HA2 0.019 3.987 3.960 0.015 0.000 0.668 194 G HA3 0.019 3.987 3.960 0.015 0.000 0.668 194 G C -0.566 174.351 174.900 0.028 0.000 1.280 194 G CA -0.145 45.060 45.100 0.175 0.000 0.992 194 G HN 0.556 nan 8.290 nan 0.000 0.512 195 D N -0.883 119.538 120.400 0.034 0.000 2.479 195 D HA 0.071 4.720 4.640 0.015 0.000 0.218 195 D C 0.868 177.119 176.300 -0.081 0.000 1.177 195 D CA 0.221 54.184 54.000 -0.063 0.000 0.830 195 D CB -0.594 40.197 40.800 -0.015 0.000 1.014 195 D HN 0.854 nan 8.370 nan 0.000 0.503 196 H N 0.660 119.737 119.070 0.011 0.000 2.822 196 H HA 0.253 4.817 4.556 0.013 0.000 0.373 196 H C -0.120 175.219 175.328 0.018 0.000 1.223 196 H CA 0.042 56.097 56.048 0.012 0.000 1.436 196 H CB 0.427 30.196 29.762 0.011 0.000 1.439 196 H HN 0.053 nan 8.280 nan 0.000 0.618 197 D N 0.647 121.095 120.400 0.081 0.000 2.529 197 D HA 0.043 4.692 4.640 0.015 0.000 0.273 197 D C 1.422 177.704 176.300 -0.029 0.000 1.197 197 D CA -0.873 53.155 54.000 0.047 0.000 1.070 197 D CB 0.778 41.671 40.800 0.156 0.000 1.134 197 D HN 0.415 nan 8.370 nan 0.000 0.590 198 L N -0.011 121.041 121.223 -0.285 0.000 2.012 198 L HA -0.154 4.195 4.340 0.015 0.000 0.210 198 L C 2.208 179.008 176.870 -0.117 0.000 1.073 198 L CA 2.277 56.880 54.840 -0.396 0.000 0.748 198 L CB -0.968 40.529 42.059 -0.936 0.000 0.891 198 L HN 0.677 nan 8.230 nan 0.000 0.431 199 K N -0.958 119.419 120.400 -0.039 0.000 2.209 199 K HA -0.236 4.092 4.320 0.015 0.000 0.204 199 K C 2.273 178.920 176.600 0.079 0.000 1.048 199 K CA 1.610 57.918 56.287 0.034 0.000 0.940 199 K CB -0.490 32.040 32.500 0.050 0.000 0.729 199 K HN 0.304 nan 8.250 nan 0.000 0.451 200 R N 0.795 121.346 120.500 0.085 0.000 2.073 200 R HA -0.082 4.267 4.340 0.015 0.000 0.229 200 R C 2.370 178.741 176.300 0.119 0.000 1.120 200 R CA 1.472 57.633 56.100 0.101 0.000 0.967 200 R CB -0.615 29.747 30.300 0.103 0.000 0.862 200 R HN 0.420 nan 8.270 nan 0.000 0.436 201 C N 0.645 120.027 119.300 0.137 0.000 2.425 201 C HA -0.057 4.411 4.460 0.015 0.000 0.277 201 C C 2.699 177.736 174.990 0.078 0.000 1.280 201 C CA 1.127 60.205 59.018 0.100 0.000 1.744 201 C CB -0.777 27.055 27.740 0.153 0.000 1.989 201 C HN 0.631 nan 8.230 nan 0.000 0.491 202 Q N -1.437 118.411 119.800 0.080 0.000 2.079 202 Q HA -0.222 4.127 4.340 0.015 0.000 0.200 202 Q C 2.052 178.109 176.000 0.095 0.000 0.974 202 Q CA 1.989 57.836 55.803 0.073 0.000 0.840 202 Q CB -0.448 28.329 28.738 0.065 0.000 0.898 202 Q HN 0.868 nan 8.270 nan 0.000 0.430 203 Y N 0.260 120.567 120.300 0.012 0.000 2.145 203 Y HA -0.252 4.306 4.550 0.014 0.000 0.286 203 Y C 2.014 177.918 175.900 0.007 0.000 1.145 203 Y CA 1.743 59.850 58.100 0.012 0.000 1.148 203 Y CB -0.275 38.191 38.460 0.010 0.000 0.981 203 Y HN -0.065 nan 8.280 nan 0.000 0.507 204 V N -0.607 119.377 119.914 0.117 0.000 2.343 204 V HA -0.326 3.803 4.120 0.015 0.000 0.247 204 V C 2.247 178.318 176.094 -0.037 0.000 1.051 204 V CA 2.405 64.718 62.300 0.022 0.000 1.036 204 V CB -1.235 30.608 31.823 0.032 0.000 0.654 204 V HN 0.470 nan 8.190 nan 0.000 0.451 205 T N -0.423 114.126 114.554 -0.007 0.000 2.759 205 T HA -0.226 4.133 4.350 0.015 0.000 0.269 205 T C 1.818 176.502 174.700 -0.027 0.000 1.042 205 T CA 1.760 63.859 62.100 -0.001 0.000 1.140 205 T CB -0.241 68.646 68.868 0.030 0.000 0.864 205 T HN 0.594 nan 8.240 nan 0.000 0.455 206 E N 0.477 120.640 120.200 -0.062 0.000 2.072 206 E HA -0.113 4.246 4.350 0.015 0.000 0.191 206 E C 2.421 178.953 176.600 -0.114 0.000 0.985 206 E CA 0.756 57.106 56.400 -0.083 0.000 0.801 206 E CB 0.058 29.689 29.700 -0.115 0.000 0.750 206 E HN 0.225 nan 8.360 nan 0.000 0.452 207 K N 0.458 120.741 120.400 -0.194 0.000 2.057 207 K HA -0.075 4.253 4.320 0.015 0.000 0.206 207 K C 2.224 178.778 176.600 -0.077 0.000 1.050 207 K CA 0.643 56.830 56.287 -0.166 0.000 0.935 207 K CB -0.604 31.761 32.500 -0.225 0.000 0.715 207 K HN 0.059 nan 8.250 nan 0.000 0.439 208 V N 2.032 121.911 119.914 -0.058 0.000 2.295 208 V HA -0.203 3.925 4.120 0.015 0.000 0.246 208 V C 2.443 178.522 176.094 -0.025 0.000 1.049 208 V CA 1.470 63.751 62.300 -0.033 0.000 1.024 208 V CB -0.447 31.363 31.823 -0.022 0.000 0.648 208 V HN 0.186 nan 8.190 nan 0.000 0.447 209 L N -0.076 121.144 121.223 -0.005 0.000 2.141 209 L HA -0.113 4.236 4.340 0.015 0.000 0.209 209 L C 2.674 179.605 176.870 0.102 0.000 1.094 209 L CA 1.298 56.165 54.840 0.046 0.000 0.763 209 L CB -0.767 41.341 42.059 0.082 0.000 0.908 209 L HN 0.369 nan 8.230 nan 0.000 0.437 210 A N 0.188 123.040 122.820 0.053 0.000 1.898 210 A HA -0.114 4.215 4.320 0.015 0.000 0.216 210 A C 2.544 180.156 177.584 0.047 0.000 1.181 210 A CA 1.583 53.657 52.037 0.062 0.000 0.620 210 A CB -0.541 18.465 19.000 0.011 0.000 0.819 210 A HN 0.378 nan 8.150 nan 0.000 0.442 211 A N -0.587 122.237 122.820 0.006 0.000 1.930 211 A HA 0.050 4.379 4.320 0.015 0.000 0.217 211 A C 2.212 179.774 177.584 -0.037 0.000 1.175 211 A CA 1.644 53.676 52.037 -0.009 0.000 0.627 211 A CB -0.825 18.164 19.000 -0.019 0.000 0.815 211 A HN 0.345 nan 8.150 nan 0.000 0.443 212 V N -1.516 118.348 119.914 -0.083 0.000 2.295 212 V HA -0.268 3.861 4.120 0.015 0.000 0.246 212 V C 2.342 178.261 176.094 -0.292 0.000 1.049 212 V CA 1.961 64.134 62.300 -0.213 0.000 1.024 212 V CB -0.995 30.637 31.823 -0.318 0.000 0.648 212 V HN 0.663 nan 8.190 nan 0.000 0.447 213 Y N 0.167 120.447 120.300 -0.033 0.000 2.439 213 Y HA -0.097 4.461 4.550 0.014 0.000 0.292 213 Y C 2.369 178.262 175.900 -0.011 0.000 1.130 213 Y CA 1.415 59.498 58.100 -0.027 0.000 1.254 213 Y CB -0.272 38.170 38.460 -0.029 0.000 1.000 213 Y HN 0.166 nan 8.280 nan 0.000 0.554 214 K N 0.837 121.291 120.400 0.090 0.000 2.103 214 K HA -0.041 4.287 4.320 0.015 0.000 0.204 214 K C 2.113 178.737 176.600 0.040 0.000 1.052 214 K CA 1.334 57.657 56.287 0.062 0.000 0.945 214 K CB -0.555 31.969 32.500 0.041 0.000 0.722 214 K HN 0.137 nan 8.250 nan 0.000 0.443 215 A N 0.766 123.594 122.820 0.015 0.000 1.898 215 A HA -0.053 4.276 4.320 0.015 0.000 0.216 215 A C 2.190 179.810 177.584 0.061 0.000 1.181 215 A CA 1.435 53.497 52.037 0.041 0.000 0.620 215 A CB -0.647 18.337 19.000 -0.028 0.000 0.819 215 A HN 0.313 nan 8.150 nan 0.000 0.442 216 L N -0.598 120.612 121.223 -0.023 0.000 2.141 216 L HA -0.136 4.213 4.340 0.015 0.000 0.209 216 L C 2.878 179.780 176.870 0.053 0.000 1.094 216 L CA 1.424 56.255 54.840 -0.014 0.000 0.763 216 L CB -0.417 41.607 42.059 -0.059 0.000 0.908 216 L HN 0.534 nan 8.230 nan 0.000 0.437 217 S N -0.147 115.591 115.700 0.062 0.000 2.357 217 S HA -0.172 4.307 4.470 0.015 0.000 0.221 217 S C 1.577 176.160 174.600 -0.027 0.000 1.031 217 S CA 1.317 59.551 58.200 0.056 0.000 0.982 217 S CB -0.118 63.122 63.200 0.066 0.000 0.853 217 S HN 0.375 nan 8.310 nan 0.000 0.458 218 D N 0.611 120.981 120.400 -0.051 0.000 2.182 218 D HA -0.073 4.576 4.640 0.015 0.000 0.201 218 D C 1.274 177.283 176.300 -0.485 0.000 0.986 218 D CA 1.082 54.965 54.000 -0.196 0.000 0.847 218 D CB -0.410 40.315 40.800 -0.125 0.000 0.942 218 D HN 0.602 nan 8.370 nan 0.000 0.467 219 H N -0.147 118.738 119.070 -0.308 0.000 2.524 219 H HA 0.044 4.610 4.556 0.016 0.000 0.280 219 H C -0.026 175.158 175.328 -0.240 0.000 1.018 219 H CA 0.136 55.997 56.048 -0.311 0.000 1.165 219 H CB 0.127 29.799 29.762 -0.149 0.000 1.411 219 H HN 0.270 nan 8.280 nan 0.000 0.569 220 H N -0.573 118.554 119.070 0.095 0.000 2.770 220 H HA -0.151 4.413 4.556 0.015 0.000 0.309 220 H C 0.163 175.548 175.328 0.096 0.000 1.206 220 H CA 0.321 56.418 56.048 0.082 0.000 1.147 220 H CB -2.117 27.683 29.762 0.064 0.000 1.422 220 H HN 0.285 nan 8.280 nan 0.000 0.420 221 I N 0.710 121.376 120.570 0.160 0.000 2.474 221 I HA -0.016 4.163 4.170 0.015 0.000 0.287 221 I C 1.103 177.327 176.117 0.179 0.000 1.048 221 I CA -0.570 60.809 61.300 0.131 0.000 1.383 221 I CB 0.161 38.190 38.000 0.049 0.000 1.412 221 I HN 0.148 nan 8.210 nan 0.000 0.531 222 Y N 6.669 126.996 120.300 0.045 0.000 2.600 222 Y HA 0.228 4.787 4.550 0.015 0.000 0.351 222 Y C 0.855 176.782 175.900 0.044 0.000 1.042 222 Y CA -0.194 57.933 58.100 0.045 0.000 1.333 222 Y CB 0.364 38.845 38.460 0.034 0.000 1.172 222 Y HN 0.512 nan 8.280 nan 0.000 0.517 223 L N 3.025 124.145 121.223 -0.172 0.000 2.079 223 L HA -0.219 4.129 4.340 0.015 0.000 0.210 223 L C 1.662 178.332 176.870 -0.333 0.000 1.081 223 L CA 1.500 56.240 54.840 -0.167 0.000 0.752 223 L CB -0.209 41.821 42.059 -0.048 0.000 0.896 223 L HN 0.498 nan 8.230 nan 0.000 0.433 224 E N 0.289 120.086 120.200 -0.672 0.000 2.265 224 E HA -0.118 4.241 4.350 0.015 0.000 0.196 224 E C 1.726 178.081 176.600 -0.409 0.000 0.996 224 E CA 1.029 57.106 56.400 -0.539 0.000 0.832 224 E CB -0.223 29.128 29.700 -0.581 0.000 0.756 224 E HN 0.434 nan 8.360 nan 0.000 0.491 225 G N 0.534 109.026 108.800 -0.512 0.000 3.702 225 G HA2 0.161 4.129 3.960 0.015 0.000 0.288 225 G HA3 0.161 4.129 3.960 0.015 0.000 0.288 225 G C -0.073 174.812 174.900 -0.025 0.000 1.193 225 G CA 0.265 45.351 45.100 -0.022 0.000 0.952 225 G HN 0.214 nan 8.290 nan 0.000 0.544 226 T N -2.437 112.062 114.554 -0.093 0.000 2.841 226 T HA 0.767 5.126 4.350 0.015 0.000 0.296 226 T C -0.903 173.741 174.700 -0.094 0.000 1.166 226 T CA -0.826 61.233 62.100 -0.068 0.000 1.007 226 T CB 2.218 71.054 68.868 -0.053 0.000 1.253 226 T HN -0.038 nan 8.240 nan 0.000 0.511 227 L N 0.545 121.718 121.223 -0.084 0.000 2.376 227 L HA 0.764 5.113 4.340 0.015 0.000 0.258 227 L C -1.493 175.320 176.870 -0.096 0.000 1.013 227 L CA -1.337 53.429 54.840 -0.123 0.000 0.822 227 L CB 2.282 44.244 42.059 -0.162 0.000 1.388 227 L HN 0.654 nan 8.230 nan 0.000 0.413 228 L N 2.091 123.227 121.223 -0.144 0.000 2.341 228 L HA 0.469 4.818 4.340 0.015 0.000 0.278 228 L C -0.630 176.130 176.870 -0.184 0.000 1.005 228 L CA -0.173 54.584 54.840 -0.137 0.000 0.818 228 L CB 1.450 43.422 42.059 -0.144 0.000 1.259 228 L HN 0.520 nan 8.230 nan 0.000 0.418 229 K N 7.148 127.481 120.400 -0.111 0.000 2.540 229 K HA 0.542 4.871 4.320 0.015 0.000 0.218 229 K C -2.761 173.814 176.600 -0.042 0.000 1.017 229 K CA -1.514 54.721 56.287 -0.088 0.000 1.029 229 K CB 0.957 33.450 32.500 -0.011 0.000 1.348 229 K HN 0.414 nan 8.250 nan 0.000 0.508 230 P HA 0.197 nan 4.420 nan 0.000 0.288 230 P C -1.280 176.130 177.300 0.184 0.000 1.297 230 P CA -0.758 62.362 63.100 0.033 0.000 0.864 230 P CB 1.024 32.718 31.700 -0.009 0.000 1.237 231 N N 0.683 119.493 118.700 0.183 0.000 2.524 231 N HA 0.188 4.937 4.740 0.015 0.000 0.283 231 N C 0.149 175.815 175.510 0.260 0.000 1.142 231 N CA -0.352 52.825 53.050 0.212 0.000 0.984 231 N CB 0.521 39.090 38.487 0.137 0.000 1.155 231 N HN 0.383 nan 8.380 nan 0.000 0.467 232 M N 0.573 120.286 119.600 0.188 0.000 2.226 232 M HA 0.102 4.590 4.480 0.015 0.000 0.324 232 M C -0.043 176.283 176.300 0.043 0.000 1.112 232 M CA -0.554 54.758 55.300 0.020 0.000 1.176 232 M CB 0.881 33.383 32.600 -0.165 0.000 1.430 232 M HN 0.224 nan 8.290 nan 0.000 0.462 233 V N 2.066 121.988 119.914 0.014 0.000 2.389 233 V HA 0.279 4.408 4.120 0.015 0.000 0.264 233 V C 0.351 176.425 176.094 -0.034 0.000 1.049 233 V CA -0.129 62.179 62.300 0.014 0.000 0.932 233 V CB 0.072 31.905 31.823 0.016 0.000 1.011 233 V HN 1.006 nan 8.190 nan 0.000 0.475 234 T N 4.303 118.842 114.554 -0.025 0.000 2.865 234 T HA 0.678 5.037 4.350 0.015 0.000 0.294 234 T C -2.985 171.651 174.700 -0.106 0.000 1.119 234 T CA -2.091 59.960 62.100 -0.082 0.000 1.007 234 T CB 2.631 71.476 68.868 -0.039 0.000 1.225 234 T HN 0.361 nan 8.240 nan 0.000 0.515 235 P HA 0.340 nan 4.420 nan 0.000 0.274 235 P C 0.501 177.634 177.300 -0.279 0.000 1.256 235 P CA -0.112 62.848 63.100 -0.235 0.000 0.795 235 P CB 0.148 31.747 31.700 -0.169 0.000 1.038 236 G N -0.605 107.821 108.800 -0.622 0.000 2.544 236 G HA2 -0.068 3.901 3.960 0.015 0.000 0.242 236 G HA3 -0.068 3.901 3.960 0.015 0.000 0.242 236 G C 1.087 175.810 174.900 -0.295 0.000 1.247 236 G CA -0.111 44.564 45.100 -0.709 0.000 0.840 236 G HN 0.729 nan 8.290 nan 0.000 0.578 237 H N 1.364 120.250 119.070 -0.306 0.000 2.457 237 H HA -0.089 4.478 4.556 0.018 0.000 0.297 237 H C 2.052 177.190 175.328 -0.317 0.000 1.092 237 H CA 1.551 57.358 56.048 -0.401 0.000 1.309 237 H CB 0.238 29.516 29.762 -0.806 0.000 1.382 237 H HN 0.437 nan 8.280 nan 0.000 0.535 238 A N 0.178 122.879 122.820 -0.199 0.000 2.430 238 A HA 0.150 4.478 4.320 0.015 0.000 0.243 238 A C 0.910 178.405 177.584 -0.148 0.000 1.254 238 A CA -0.120 51.820 52.037 -0.162 0.000 0.914 238 A CB -0.662 18.313 19.000 -0.041 0.000 0.998 238 A HN 0.427 nan 8.150 nan 0.000 0.515 239 C N 1.784 120.980 119.300 -0.175 0.000 2.634 239 C HA 0.292 4.760 4.460 0.015 0.000 0.418 239 C C 2.373 177.307 174.990 -0.092 0.000 1.373 239 C CA 0.894 59.843 59.018 -0.116 0.000 1.756 239 C CB -0.329 27.350 27.740 -0.102 0.000 2.589 239 C HN 0.703 nan 8.230 nan 0.000 0.602 240 T N 2.113 116.627 114.554 -0.066 0.000 2.851 240 T HA -0.091 4.268 4.350 0.015 0.000 0.262 240 T C 0.849 175.497 174.700 -0.087 0.000 1.043 240 T CA 0.785 62.841 62.100 -0.074 0.000 1.140 240 T CB -0.308 68.524 68.868 -0.059 0.000 0.872 240 T HN 0.873 nan 8.240 nan 0.000 0.446 241 Q N 1.550 121.301 119.800 -0.080 0.000 2.337 241 Q HA 0.144 4.492 4.340 0.015 0.000 0.270 241 Q C -0.680 175.172 176.000 -0.246 0.000 1.002 241 Q CA -0.115 55.577 55.803 -0.186 0.000 0.888 241 Q CB 0.475 29.086 28.738 -0.212 0.000 1.222 241 Q HN 0.124 nan 8.270 nan 0.000 0.400 242 K N 3.193 123.377 120.400 -0.361 0.000 2.123 242 K HA 0.352 4.681 4.320 0.015 0.000 0.259 242 K C -1.282 175.009 176.600 -0.516 0.000 0.960 242 K CA -0.351 55.767 56.287 -0.280 0.000 0.872 242 K CB 1.138 33.529 32.500 -0.182 0.000 1.079 242 K HN 0.544 nan 8.250 nan 0.000 0.440 243 Y N -0.951 119.285 120.300 -0.107 0.000 2.576 243 Y HA 0.206 4.765 4.550 0.014 0.000 0.346 243 Y C 0.834 176.642 175.900 -0.153 0.000 1.018 243 Y CA -0.853 57.186 58.100 -0.101 0.000 1.050 243 Y CB 1.867 40.279 38.460 -0.081 0.000 1.280 243 Y HN 0.604 nan 8.280 nan 0.000 0.474 244 S N -0.357 115.356 115.700 0.022 0.000 2.681 244 S HA 0.217 4.696 4.470 0.015 0.000 0.270 244 S C 0.532 175.067 174.600 -0.110 0.000 1.209 244 S CA -0.544 57.597 58.200 -0.099 0.000 0.988 244 S CB 0.581 63.767 63.200 -0.023 0.000 1.006 244 S HN 0.768 nan 8.310 nan 0.000 0.558 245 H N 0.495 119.589 119.070 0.039 0.000 2.423 245 H HA 0.018 4.582 4.556 0.013 0.000 0.297 245 H C 1.645 176.989 175.328 0.026 0.000 1.075 245 H CA 1.676 57.740 56.048 0.027 0.000 1.342 245 H CB -0.216 29.560 29.762 0.023 0.000 1.395 245 H HN 0.673 nan 8.280 nan 0.000 0.530 246 E N 0.950 121.231 120.200 0.136 0.000 2.150 246 E HA -0.097 4.262 4.350 0.015 0.000 0.193 246 E C 2.162 178.803 176.600 0.070 0.000 0.985 246 E CA 0.665 57.120 56.400 0.091 0.000 0.814 246 E CB -0.011 29.733 29.700 0.073 0.000 0.752 246 E HN 0.584 nan 8.360 nan 0.000 0.466 247 E N 0.101 120.342 120.200 0.069 0.000 2.046 247 E HA -0.087 4.272 4.350 0.015 0.000 0.190 247 E C 2.108 178.726 176.600 0.030 0.000 0.982 247 E CA 0.702 57.143 56.400 0.069 0.000 0.800 247 E CB -0.115 29.663 29.700 0.131 0.000 0.756 247 E HN 0.248 nan 8.360 nan 0.000 0.449 248 I N 1.347 121.926 120.570 0.016 0.000 2.208 248 I HA -0.289 3.890 4.170 0.015 0.000 0.245 248 I C 2.575 178.687 176.117 -0.009 0.000 1.097 248 I CA 0.991 62.278 61.300 -0.023 0.000 1.363 248 I CB -0.336 37.656 38.000 -0.012 0.000 1.051 248 I HN 0.089 nan 8.210 nan 0.000 0.413 249 A N 0.315 123.148 122.820 0.021 0.000 1.902 249 A HA -0.268 4.061 4.320 0.015 0.000 0.217 249 A C 2.270 179.878 177.584 0.041 0.000 1.181 249 A CA 1.950 54.000 52.037 0.022 0.000 0.623 249 A CB -0.567 18.461 19.000 0.046 0.000 0.818 249 A HN 0.389 nan 8.150 nan 0.000 0.443 250 M N 0.226 119.853 119.600 0.045 0.000 2.132 250 M HA 0.024 4.513 4.480 0.015 0.000 0.263 250 M C 2.111 178.442 176.300 0.051 0.000 1.065 250 M CA 1.721 57.053 55.300 0.053 0.000 1.122 250 M CB -0.647 31.983 32.600 0.050 0.000 1.365 250 M HN 0.353 nan 8.290 nan 0.000 0.411 251 A N -1.317 121.522 122.820 0.031 0.000 1.930 251 A HA -0.111 4.218 4.320 0.015 0.000 0.217 251 A C 2.189 179.799 177.584 0.042 0.000 1.175 251 A CA 2.157 54.210 52.037 0.025 0.000 0.627 251 A CB -1.309 17.682 19.000 -0.016 0.000 0.815 251 A HN 0.553 nan 8.150 nan 0.000 0.443 252 T N -0.314 114.262 114.554 0.037 0.000 2.701 252 T HA -0.110 4.249 4.350 0.015 0.000 0.263 252 T C 1.873 176.649 174.700 0.128 0.000 1.040 252 T CA 1.690 63.828 62.100 0.064 0.000 1.147 252 T CB -0.428 68.434 68.868 -0.010 0.000 0.865 252 T HN 0.138 nan 8.240 nan 0.000 0.426 253 V N 1.552 121.549 119.914 0.139 0.000 2.515 253 V HA -0.157 3.972 4.120 0.015 0.000 0.250 253 V C 2.716 178.923 176.094 0.188 0.000 1.058 253 V CA 1.773 64.196 62.300 0.206 0.000 1.064 253 V CB -1.073 30.863 31.823 0.189 0.000 0.675 253 V HN 0.538 nan 8.190 nan 0.000 0.461 254 T N 0.387 115.018 114.554 0.127 0.000 2.737 254 T HA -0.100 4.259 4.350 0.015 0.000 0.265 254 T C 2.126 176.889 174.700 0.105 0.000 1.038 254 T CA 1.539 63.704 62.100 0.108 0.000 1.144 254 T CB -0.362 68.553 68.868 0.078 0.000 0.866 254 T HN 0.564 nan 8.240 nan 0.000 0.434 255 A N 1.341 124.214 122.820 0.089 0.000 1.908 255 A HA -0.033 4.295 4.320 0.015 0.000 0.218 255 A C 2.291 179.914 177.584 0.066 0.000 1.181 255 A CA 1.325 53.402 52.037 0.067 0.000 0.627 255 A CB -0.889 18.146 19.000 0.058 0.000 0.818 255 A HN 0.482 nan 8.150 nan 0.000 0.445 256 L N -1.421 119.849 121.223 0.080 0.000 2.056 256 L HA -0.165 4.183 4.340 0.015 0.000 0.207 256 L C 2.831 179.810 176.870 0.181 0.000 1.078 256 L CA 1.490 56.328 54.840 -0.004 0.000 0.749 256 L CB -0.499 41.468 42.059 -0.154 0.000 0.901 256 L HN 0.327 nan 8.230 nan 0.000 0.433 257 R N -0.027 120.680 120.500 0.346 0.000 2.120 257 R HA -0.115 4.233 4.340 0.015 0.000 0.234 257 R C 2.219 178.630 176.300 0.185 0.000 1.123 257 R CA 1.121 57.430 56.100 0.348 0.000 0.975 257 R CB -0.155 30.272 30.300 0.211 0.000 0.866 257 R HN 0.327 nan 8.270 nan 0.000 0.446 258 R N -0.610 119.961 120.500 0.119 0.000 2.299 258 R HA 0.006 4.354 4.340 0.015 0.000 0.197 258 R C 1.277 177.604 176.300 0.045 0.000 0.971 258 R CA 1.408 57.549 56.100 0.068 0.000 1.030 258 R CB 0.424 30.753 30.300 0.048 0.000 0.932 258 R HN 0.338 nan 8.270 nan 0.000 0.477 259 T N -4.927 109.651 114.554 0.040 0.000 3.051 259 T HA 0.165 4.523 4.350 0.015 0.000 0.254 259 T C 0.424 175.062 174.700 -0.102 0.000 0.916 259 T CA -0.304 61.800 62.100 0.006 0.000 0.894 259 T CB 0.362 69.250 68.868 0.033 0.000 1.251 259 T HN -0.178 nan 8.240 nan 0.000 0.517 260 V N 4.425 124.250 119.914 -0.148 0.000 2.348 260 V HA 0.425 4.554 4.120 0.015 0.000 0.270 260 V C -2.540 173.492 176.094 -0.105 0.000 1.037 260 V CA -2.062 59.986 62.300 -0.420 0.000 0.872 260 V CB 0.733 32.181 31.823 -0.626 0.000 1.002 260 V HN 0.231 nan 8.190 nan 0.000 0.464 261 P HA 0.151 nan 4.420 nan 0.000 0.266 261 P C -2.055 175.333 177.300 0.147 0.000 1.195 261 P CA -1.109 61.951 63.100 -0.066 0.000 0.768 261 P CB 0.189 31.789 31.700 -0.166 0.000 0.838 262 P HA -0.201 nan 4.420 nan 0.000 0.219 262 P C 1.147 178.487 177.300 0.067 0.000 1.146 262 P CA 1.607 64.722 63.100 0.024 0.000 0.808 262 P CB -0.291 31.352 31.700 -0.095 0.000 0.779 263 A N -0.721 122.114 122.820 0.026 0.000 2.070 263 A HA -0.080 4.248 4.320 0.015 0.000 0.220 263 A C 1.079 178.653 177.584 -0.016 0.000 1.159 263 A CA 0.752 52.784 52.037 -0.009 0.000 0.656 263 A CB -1.342 17.634 19.000 -0.039 0.000 0.800 263 A HN 0.049 nan 8.150 nan 0.000 0.453 264 V N 1.256 121.186 119.914 0.027 0.000 2.493 264 V HA -0.009 4.119 4.120 0.015 0.000 0.292 264 V C 1.663 177.764 176.094 0.012 0.000 1.016 264 V CA 0.878 63.169 62.300 -0.015 0.000 1.097 264 V CB 0.540 32.305 31.823 -0.097 0.000 0.947 264 V HN 0.559 nan 8.190 nan 0.000 0.479 265 T N 3.680 118.168 114.554 -0.111 0.000 2.746 265 T HA 0.093 4.451 4.350 0.015 0.000 0.267 265 T C 0.759 175.355 174.700 -0.173 0.000 1.039 265 T CA 1.454 63.418 62.100 -0.226 0.000 1.142 265 T CB -0.024 68.593 68.868 -0.418 0.000 0.866 265 T HN 0.971 nan 8.240 nan 0.000 0.444 266 G N -0.578 108.125 108.800 -0.160 0.000 2.646 266 G HA2 0.513 4.481 3.960 0.015 0.000 0.291 266 G HA3 0.513 4.481 3.960 0.015 0.000 0.291 266 G C -2.070 172.688 174.900 -0.238 0.000 1.445 266 G CA -0.643 44.364 45.100 -0.156 0.000 0.814 266 G HN 0.078 nan 8.290 nan 0.000 0.495 267 V N 1.166 120.907 119.914 -0.288 0.000 2.378 267 V HA 0.620 4.748 4.120 0.015 0.000 0.288 267 V C 0.135 175.938 176.094 -0.484 0.000 1.016 267 V CA -0.441 61.578 62.300 -0.468 0.000 0.840 267 V CB 1.544 32.961 31.823 -0.678 0.000 0.994 267 V HN 1.071 nan 8.190 nan 0.000 0.431 268 T N 2.011 116.313 114.554 -0.419 0.000 2.947 268 T HA 0.590 4.949 4.350 0.015 0.000 0.337 268 T C -0.415 174.152 174.700 -0.221 0.000 1.139 268 T CA -0.394 61.522 62.100 -0.307 0.000 0.992 268 T CB -0.222 68.498 68.868 -0.247 0.000 1.043 268 T HN 0.125 nan 8.240 nan 0.000 0.498 269 F N 3.058 123.001 119.950 -0.012 0.000 2.553 269 F HA 0.373 4.906 4.527 0.010 0.000 0.356 269 F C 0.721 176.639 175.800 0.196 0.000 1.142 269 F CA -1.095 56.959 58.000 0.090 0.000 1.322 269 F CB 0.348 39.438 39.000 0.151 0.000 1.126 269 F HN 0.560 nan 8.300 nan 0.000 0.599 270 L N 0.071 121.555 121.223 0.435 0.000 2.322 270 L HA 0.548 4.897 4.340 0.015 0.000 0.279 270 L C 0.793 177.883 176.870 0.367 0.000 1.036 270 L CA -0.379 54.688 54.840 0.378 0.000 0.807 270 L CB 1.286 43.480 42.059 0.224 0.000 1.226 270 L HN 0.593 nan 8.230 nan 0.000 0.433 271 S N 1.180 117.039 115.700 0.265 0.000 2.406 271 S HA 0.104 4.582 4.470 0.015 0.000 0.228 271 S C 1.337 175.957 174.600 0.033 0.000 1.020 271 S CA 0.255 58.440 58.200 -0.026 0.000 0.965 271 S CB -1.184 61.788 63.200 -0.380 0.000 0.798 271 S HN 1.798 nan 8.310 nan 0.000 0.488 272 G N 1.323 110.166 108.800 0.072 0.000 2.352 272 G HA2 0.174 4.143 3.960 0.015 0.000 0.283 272 G HA3 0.174 4.143 3.960 0.015 0.000 0.283 272 G C 1.044 176.007 174.900 0.105 0.000 0.946 272 G CA 0.395 45.544 45.100 0.082 0.000 1.317 272 G HN 1.774 nan 8.290 nan 0.000 0.478 273 G N -0.760 108.084 108.800 0.072 0.000 2.205 273 G HA2 -0.292 3.677 3.960 0.015 0.000 0.261 273 G HA3 -0.292 3.677 3.960 0.015 0.000 0.261 273 G C 0.573 175.547 174.900 0.124 0.000 0.980 273 G CA 1.064 46.247 45.100 0.137 0.000 0.632 273 G HN 1.167 nan 8.290 nan 0.000 0.533 274 Q N 1.094 120.923 119.800 0.050 0.000 2.394 274 Q HA 0.493 4.842 4.340 0.015 0.000 0.248 274 Q C 1.131 177.115 176.000 -0.026 0.000 0.992 274 Q CA 0.323 56.133 55.803 0.012 0.000 0.888 274 Q CB 0.915 29.630 28.738 -0.039 0.000 1.257 274 Q HN 0.689 nan 8.270 nan 0.000 0.462 275 S N 0.691 116.386 115.700 -0.008 0.000 2.608 275 S HA 0.022 4.501 4.470 0.015 0.000 0.261 275 S C 0.745 175.305 174.600 -0.066 0.000 1.314 275 S CA -0.463 57.728 58.200 -0.015 0.000 0.992 275 S CB 0.799 64.007 63.200 0.012 0.000 0.935 275 S HN 0.669 nan 8.310 nan 0.000 0.564 276 E N 0.458 120.626 120.200 -0.054 0.000 2.058 276 E HA -0.219 4.140 4.350 0.015 0.000 0.194 276 E C 1.899 178.453 176.600 -0.077 0.000 0.997 276 E CA 1.621 57.973 56.400 -0.080 0.000 0.801 276 E CB -0.203 29.477 29.700 -0.034 0.000 0.746 276 E HN 0.823 nan 8.360 nan 0.000 0.450 277 E N 1.110 121.296 120.200 -0.023 0.000 2.047 277 E HA -0.207 4.152 4.350 0.015 0.000 0.191 277 E C 1.880 178.483 176.600 0.004 0.000 0.987 277 E CA 1.269 57.677 56.400 0.013 0.000 0.799 277 E CB -0.030 29.697 29.700 0.044 0.000 0.752 277 E HN 0.070 nan 8.360 nan 0.000 0.449 278 E N -0.121 120.081 120.200 0.003 0.000 2.085 278 E HA -0.156 4.202 4.350 0.015 0.000 0.194 278 E C 1.803 178.391 176.600 -0.019 0.000 0.994 278 E CA 1.519 57.933 56.400 0.024 0.000 0.801 278 E CB -0.461 29.265 29.700 0.044 0.000 0.743 278 E HN 0.332 nan 8.360 nan 0.000 0.453 279 A N -0.419 122.344 122.820 -0.096 0.000 1.933 279 A HA -0.148 4.181 4.320 0.015 0.000 0.218 279 A C 2.372 179.931 177.584 -0.042 0.000 1.175 279 A CA 1.845 53.781 52.037 -0.169 0.000 0.628 279 A CB -0.508 18.172 19.000 -0.533 0.000 0.814 279 A HN 0.264 nan 8.150 nan 0.000 0.444 280 S N -0.275 115.385 115.700 -0.066 0.000 2.371 280 S HA -0.011 4.468 4.470 0.015 0.000 0.224 280 S C 1.792 176.387 174.600 -0.008 0.000 1.029 280 S CA 1.169 59.310 58.200 -0.097 0.000 0.978 280 S CB -0.419 62.578 63.200 -0.339 0.000 0.833 280 S HN 0.542 nan 8.310 nan 0.000 0.466 281 I N 2.318 122.901 120.570 0.022 0.000 2.226 281 I HA -0.208 3.971 4.170 0.015 0.000 0.245 281 I C 2.114 178.176 176.117 -0.090 0.000 1.100 281 I CA 0.910 62.183 61.300 -0.045 0.000 1.374 281 I CB -0.431 37.392 38.000 -0.296 0.000 1.057 281 I HN 0.245 nan 8.210 nan 0.000 0.413 282 N N 0.762 119.437 118.700 -0.041 0.000 2.142 282 N HA -0.146 4.603 4.740 0.015 0.000 0.186 282 N C 1.852 177.356 175.510 -0.009 0.000 1.023 282 N CA 1.066 54.123 53.050 0.012 0.000 0.852 282 N CB -0.446 38.059 38.487 0.030 0.000 0.998 282 N HN 0.199 nan 8.380 nan 0.000 0.424 283 L N 2.110 123.345 121.223 0.019 0.000 2.079 283 L HA -0.096 4.253 4.340 0.015 0.000 0.210 283 L C 1.794 178.708 176.870 0.073 0.000 1.081 283 L CA 1.643 56.515 54.840 0.054 0.000 0.752 283 L CB -0.965 41.191 42.059 0.161 0.000 0.896 283 L HN 0.220 nan 8.230 nan 0.000 0.433 284 N N -0.246 118.498 118.700 0.073 0.000 2.106 284 N HA -0.182 4.567 4.740 0.015 0.000 0.188 284 N C 1.784 177.337 175.510 0.072 0.000 1.029 284 N CA 1.437 54.544 53.050 0.095 0.000 0.848 284 N CB 0.018 38.597 38.487 0.153 0.000 1.007 284 N HN 0.486 nan 8.380 nan 0.000 0.423 285 A N 1.352 124.201 122.820 0.048 0.000 1.972 285 A HA -0.069 4.260 4.320 0.015 0.000 0.219 285 A C 2.313 179.931 177.584 0.056 0.000 1.169 285 A CA 0.793 52.861 52.037 0.052 0.000 0.635 285 A CB -0.549 18.492 19.000 0.067 0.000 0.810 285 A HN 0.383 nan 8.150 nan 0.000 0.446 286 I N -0.108 120.489 120.570 0.044 0.000 2.252 286 I HA -0.234 3.944 4.170 0.015 0.000 0.245 286 I C 1.972 178.151 176.117 0.104 0.000 1.102 286 I CA 1.094 62.428 61.300 0.057 0.000 1.385 286 I CB -0.374 37.628 38.000 0.003 0.000 1.064 286 I HN 0.362 nan 8.210 nan 0.000 0.414 287 N N 0.924 119.689 118.700 0.108 0.000 2.459 287 N HA -0.114 4.635 4.740 0.015 0.000 0.181 287 N C 1.314 176.874 175.510 0.082 0.000 1.046 287 N CA 0.902 54.019 53.050 0.111 0.000 0.904 287 N CB 0.084 38.638 38.487 0.112 0.000 0.964 287 N HN 0.457 nan 8.380 nan 0.000 0.444 288 K N 0.037 120.480 120.400 0.071 0.000 2.367 288 K HA 0.107 4.436 4.320 0.015 0.000 0.194 288 K C 0.501 177.133 176.600 0.052 0.000 1.027 288 K CA -0.257 56.064 56.287 0.056 0.000 1.075 288 K CB 0.452 32.982 32.500 0.049 0.000 0.845 288 K HN 0.020 nan 8.250 nan 0.000 0.529 289 C N 2.809 122.147 119.300 0.062 0.000 2.596 289 C HA 0.051 4.519 4.460 0.015 0.000 0.414 289 C C -1.064 173.954 174.990 0.048 0.000 1.396 289 C CA -1.448 57.606 59.018 0.059 0.000 1.698 289 C CB 0.413 28.198 27.740 0.075 0.000 2.572 289 C HN 0.307 nan 8.230 nan 0.000 0.604 290 P HA -0.052 nan 4.420 nan 0.000 0.221 290 P C 0.147 177.459 177.300 0.020 0.000 1.145 290 P CA 1.034 64.150 63.100 0.026 0.000 0.795 290 P CB -0.046 31.668 31.700 0.024 0.000 0.775 291 L N -0.770 120.470 121.223 0.028 0.000 2.467 291 L HA 0.056 4.405 4.340 0.015 0.000 0.270 291 L C 0.744 177.611 176.870 -0.004 0.000 1.205 291 L CA -0.949 53.902 54.840 0.019 0.000 0.828 291 L CB -0.126 41.958 42.059 0.041 0.000 1.101 291 L HN -0.082 nan 8.230 nan 0.000 0.479 292 L N 2.868 124.066 121.223 -0.041 0.000 2.410 292 L HA 0.159 4.507 4.340 0.015 0.000 0.273 292 L C -0.495 176.265 176.870 -0.183 0.000 1.152 292 L CA 0.384 55.165 54.840 -0.098 0.000 0.855 292 L CB 0.213 42.204 42.059 -0.113 0.000 1.129 292 L HN 0.426 nan 8.230 nan 0.000 0.463 293 K N 6.917 127.175 120.400 -0.235 0.000 2.572 293 K HA 0.380 4.708 4.320 0.015 0.000 0.244 293 K C -1.926 174.319 176.600 -0.592 0.000 0.965 293 K CA -1.147 54.877 56.287 -0.439 0.000 0.943 293 K CB 1.297 33.772 32.500 -0.041 0.000 1.154 293 K HN 0.455 nan 8.250 nan 0.000 0.447 294 P HA -0.038 nan 4.420 nan 0.000 0.249 294 P C -0.945 175.974 177.300 -0.636 0.000 1.241 294 P CA 0.181 62.800 63.100 -0.802 0.000 0.781 294 P CB 0.180 31.400 31.700 -0.800 0.000 1.088 295 W N -0.581 120.686 121.300 -0.056 0.000 2.962 295 W HA 0.667 5.337 4.660 0.017 0.000 0.341 295 W C -0.574 175.900 176.519 -0.075 0.000 1.155 295 W CA -1.674 55.620 57.345 -0.085 0.000 1.165 295 W CB 0.954 30.347 29.460 -0.112 0.000 1.435 295 W HN -0.219 nan 8.180 nan 0.000 0.546 296 A N 2.213 125.128 122.820 0.160 0.000 2.462 296 A HA 0.516 4.845 4.320 0.015 0.000 0.243 296 A C -0.581 177.049 177.584 0.077 0.000 1.076 296 A CA 0.028 52.105 52.037 0.067 0.000 0.773 296 A CB 0.221 19.199 19.000 -0.036 0.000 1.010 296 A HN 0.639 nan 8.150 nan 0.000 0.493 297 L N 3.238 124.523 121.223 0.104 0.000 2.417 297 L HA 0.383 4.731 4.340 0.015 0.000 0.259 297 L C 0.458 177.419 176.870 0.151 0.000 1.023 297 L CA -0.164 54.764 54.840 0.148 0.000 0.901 297 L CB 1.200 43.450 42.059 0.318 0.000 1.227 297 L HN 0.915 nan 8.230 nan 0.000 0.454 298 T N 1.217 115.790 114.554 0.032 0.000 2.644 298 T HA 0.677 5.036 4.350 0.015 0.000 0.253 298 T C -0.853 173.865 174.700 0.029 0.000 0.910 298 T CA -0.335 61.772 62.100 0.011 0.000 1.066 298 T CB 1.049 69.773 68.868 -0.239 0.000 1.484 298 T HN 0.197 nan 8.240 nan 0.000 0.560 299 F N -0.217 119.605 119.950 -0.213 0.000 2.575 299 F HA 0.846 5.379 4.527 0.010 0.000 0.330 299 F C -0.018 175.540 175.800 -0.403 0.000 1.056 299 F CA -1.165 56.536 58.000 -0.498 0.000 0.964 299 F CB 1.705 40.086 39.000 -1.032 0.000 1.258 299 F HN 0.379 nan 8.300 nan 0.000 0.484 300 S N 1.493 117.057 115.700 -0.227 0.000 2.680 300 S HA 0.397 4.876 4.470 0.015 0.000 0.140 300 S C -1.922 172.803 174.600 0.208 0.000 1.357 300 S CA -0.410 57.778 58.200 -0.020 0.000 1.201 300 S CB -0.646 62.545 63.200 -0.015 0.000 1.547 300 S HN 0.522 nan 8.310 nan 0.000 0.411 301 Y N 0.747 121.216 120.300 0.282 0.000 2.387 301 Y HA 0.703 5.261 4.550 0.014 0.000 0.330 301 Y C 1.263 177.248 175.900 0.141 0.000 1.133 301 Y CA -0.540 57.671 58.100 0.184 0.000 1.152 301 Y CB 1.125 39.670 38.460 0.140 0.000 1.215 301 Y HN 0.439 nan 8.280 nan 0.000 0.466 302 G N 1.642 110.605 108.800 0.271 0.000 2.571 302 G HA2 0.040 4.009 3.960 0.015 0.000 0.225 302 G HA3 0.040 4.009 3.960 0.015 0.000 0.225 302 G C 1.222 176.204 174.900 0.137 0.000 1.731 302 G CA -0.279 44.920 45.100 0.164 0.000 0.858 302 G HN 0.541 nan 8.290 nan 0.000 0.611 303 R N 0.745 121.300 120.500 0.092 0.000 2.152 303 R HA 0.058 4.407 4.340 0.015 0.000 0.232 303 R C 2.626 178.956 176.300 0.050 0.000 1.117 303 R CA 0.897 57.038 56.100 0.070 0.000 0.981 303 R CB -0.252 30.071 30.300 0.038 0.000 0.870 303 R HN 0.331 nan 8.270 nan 0.000 0.451 304 A N 0.490 123.316 122.820 0.010 0.000 2.216 304 A HA -0.036 4.293 4.320 0.015 0.000 0.214 304 A C 1.806 179.400 177.584 0.018 0.000 1.160 304 A CA 0.926 52.910 52.037 -0.088 0.000 0.725 304 A CB -0.073 18.668 19.000 -0.433 0.000 0.784 304 A HN 0.218 nan 8.150 nan 0.000 0.472 305 L N -2.467 118.834 121.223 0.129 0.000 2.749 305 L HA 0.095 4.444 4.340 0.015 0.000 0.242 305 L C 2.090 179.091 176.870 0.218 0.000 1.103 305 L CA 0.333 55.282 54.840 0.181 0.000 0.906 305 L CB 0.183 42.407 42.059 0.275 0.000 1.228 305 L HN 0.371 nan 8.230 nan 0.000 0.517 306 Q N -0.607 119.293 119.800 0.166 0.000 2.350 306 Q HA 0.203 4.552 4.340 0.015 0.000 0.225 306 Q C 2.209 178.307 176.000 0.164 0.000 0.878 306 Q CA 0.554 56.460 55.803 0.172 0.000 0.935 306 Q CB 0.493 29.336 28.738 0.175 0.000 1.099 306 Q HN 0.391 nan 8.270 nan 0.000 0.527 307 A N 1.268 124.158 122.820 0.116 0.000 1.870 307 A HA -0.306 4.023 4.320 0.015 0.000 0.219 307 A C 2.229 179.874 177.584 0.102 0.000 1.224 307 A CA 2.387 54.479 52.037 0.091 0.000 0.650 307 A CB -0.926 18.108 19.000 0.057 0.000 0.836 307 A HN 0.282 nan 8.150 nan 0.000 0.454 308 S N -0.569 115.190 115.700 0.099 0.000 2.368 308 S HA -0.003 4.476 4.470 0.015 0.000 0.225 308 S C 2.303 176.985 174.600 0.137 0.000 1.030 308 S CA 1.256 59.516 58.200 0.100 0.000 0.999 308 S CB -0.532 62.717 63.200 0.082 0.000 0.844 308 S HN 0.858 nan 8.310 nan 0.000 0.459 309 A N 1.792 124.714 122.820 0.169 0.000 1.902 309 A HA -0.010 4.318 4.320 0.015 0.000 0.217 309 A C 2.073 179.826 177.584 0.282 0.000 1.181 309 A CA 1.080 53.240 52.037 0.207 0.000 0.623 309 A CB -0.736 18.379 19.000 0.192 0.000 0.818 309 A HN 0.444 nan 8.150 nan 0.000 0.443 310 L N -0.157 121.234 121.223 0.281 0.000 2.083 310 L HA -0.162 4.187 4.340 0.015 0.000 0.209 310 L C 2.246 179.241 176.870 0.208 0.000 1.083 310 L CA 2.665 57.672 54.840 0.279 0.000 0.752 310 L CB -0.732 41.415 42.059 0.147 0.000 0.899 310 L HN 0.577 nan 8.230 nan 0.000 0.433 311 K N -0.379 120.107 120.400 0.145 0.000 2.062 311 K HA -0.083 4.246 4.320 0.015 0.000 0.205 311 K C 2.008 178.675 176.600 0.112 0.000 1.051 311 K CA 1.093 57.435 56.287 0.091 0.000 0.941 311 K CB 0.025 32.566 32.500 0.067 0.000 0.719 311 K HN 0.333 nan 8.250 nan 0.000 0.440 312 A N 0.729 123.642 122.820 0.154 0.000 1.972 312 A HA -0.174 4.155 4.320 0.015 0.000 0.219 312 A C 1.827 179.552 177.584 0.235 0.000 1.169 312 A CA 1.262 53.395 52.037 0.161 0.000 0.635 312 A CB -0.855 18.238 19.000 0.156 0.000 0.810 312 A HN 0.703 nan 8.150 nan 0.000 0.446 313 W N 0.058 121.406 121.300 0.080 0.000 2.381 313 W HA 0.141 4.792 4.660 -0.015 0.000 0.321 313 W C 1.708 178.269 176.519 0.070 0.000 1.196 313 W CA 2.102 59.508 57.345 0.101 0.000 1.304 313 W CB -0.828 28.718 29.460 0.142 0.000 1.166 313 W HN 0.759 nan 8.180 nan 0.000 0.473 314 G N -0.530 108.176 108.800 -0.157 0.000 2.168 314 G HA2 -0.118 3.850 3.960 0.015 0.000 0.263 314 G HA3 -0.118 3.850 3.960 0.015 0.000 0.263 314 G C 1.368 175.827 174.900 -0.734 0.000 0.977 314 G CA 1.307 46.193 45.100 -0.356 0.000 0.659 314 G HN 1.633 nan 8.290 nan 0.000 0.533 315 G N -1.483 106.290 108.800 -1.712 0.000 2.179 315 G HA2 -0.240 3.729 3.960 0.015 0.000 0.260 315 G HA3 -0.240 3.729 3.960 0.015 0.000 0.260 315 G C 0.361 174.838 174.900 -0.706 0.000 0.977 315 G CA 0.995 45.109 45.100 -1.643 0.000 0.641 315 G HN 1.083 nan 8.290 nan 0.000 0.533 316 K N 0.905 121.035 120.400 -0.450 0.000 2.276 316 K HA 0.400 4.729 4.320 0.015 0.000 0.285 316 K C 1.246 177.997 176.600 0.252 0.000 1.062 316 K CA -0.432 55.823 56.287 -0.053 0.000 0.918 316 K CB 1.410 33.895 32.500 -0.025 0.000 1.055 316 K HN 0.331 nan 8.250 nan 0.000 0.477 317 K N 1.540 122.064 120.400 0.206 0.000 2.147 317 K HA -0.161 4.167 4.320 0.015 0.000 0.205 317 K C 1.306 178.073 176.600 0.279 0.000 1.049 317 K CA 1.284 57.738 56.287 0.278 0.000 0.936 317 K CB 0.278 32.801 32.500 0.039 0.000 0.722 317 K HN 0.573 nan 8.250 nan 0.000 0.446 318 E N 0.698 121.006 120.200 0.180 0.000 2.511 318 E HA -0.108 4.251 4.350 0.015 0.000 0.196 318 E C 0.087 176.788 176.600 0.167 0.000 1.066 318 E CA 0.773 57.261 56.400 0.147 0.000 0.871 318 E CB -0.142 29.612 29.700 0.091 0.000 0.863 318 E HN 0.245 nan 8.360 nan 0.000 0.520 319 N N 0.503 119.348 118.700 0.242 0.000 2.238 319 N HA 0.095 4.844 4.740 0.015 0.000 0.222 319 N C 1.022 176.704 175.510 0.285 0.000 1.133 319 N CA -0.166 53.032 53.050 0.246 0.000 0.854 319 N CB 0.454 39.093 38.487 0.253 0.000 1.041 319 N HN 0.036 nan 8.380 nan 0.000 0.510 320 L N 0.819 122.202 121.223 0.265 0.000 1.970 320 L HA -0.147 4.202 4.340 0.015 0.000 0.212 320 L C 1.831 178.755 176.870 0.089 0.000 1.071 320 L CA 1.900 56.835 54.840 0.159 0.000 0.751 320 L CB -0.172 41.973 42.059 0.143 0.000 0.889 320 L HN -0.039 nan 8.230 nan 0.000 0.432 321 K N -0.005 120.451 120.400 0.092 0.000 2.063 321 K HA -0.125 4.204 4.320 0.015 0.000 0.208 321 K C 2.125 178.772 176.600 0.077 0.000 1.048 321 K CA 1.590 57.918 56.287 0.069 0.000 0.928 321 K CB -0.970 31.570 32.500 0.066 0.000 0.713 321 K HN 0.534 nan 8.250 nan 0.000 0.442 322 A N 1.247 124.127 122.820 0.099 0.000 1.902 322 A HA -0.078 4.251 4.320 0.015 0.000 0.217 322 A C 2.425 180.078 177.584 0.115 0.000 1.181 322 A CA 2.101 54.199 52.037 0.101 0.000 0.623 322 A CB -0.602 18.465 19.000 0.111 0.000 0.818 322 A HN 0.311 nan 8.150 nan 0.000 0.443 323 A N -0.548 122.358 122.820 0.143 0.000 1.858 323 A HA -0.225 4.104 4.320 0.015 0.000 0.216 323 A C 2.122 179.770 177.584 0.106 0.000 1.190 323 A CA 1.669 53.797 52.037 0.151 0.000 0.617 323 A CB -0.706 18.397 19.000 0.173 0.000 0.827 323 A HN 0.633 nan 8.150 nan 0.000 0.443 324 Q N -1.135 118.701 119.800 0.061 0.000 2.181 324 Q HA -0.231 4.117 4.340 0.015 0.000 0.205 324 Q C 2.034 178.103 176.000 0.115 0.000 0.980 324 Q CA 1.532 57.383 55.803 0.080 0.000 0.862 324 Q CB -0.155 28.600 28.738 0.029 0.000 0.905 324 Q HN 0.709 nan 8.270 nan 0.000 0.429 325 E N 0.942 121.191 120.200 0.081 0.000 2.110 325 E HA -0.188 4.171 4.350 0.015 0.000 0.193 325 E C 1.699 178.333 176.600 0.055 0.000 0.988 325 E CA 1.099 57.533 56.400 0.057 0.000 0.804 325 E CB 0.130 29.861 29.700 0.052 0.000 0.745 325 E HN 0.228 nan 8.360 nan 0.000 0.458 326 E N -0.624 119.627 120.200 0.085 0.000 2.106 326 E HA -0.173 4.186 4.350 0.015 0.000 0.192 326 E C 1.940 178.594 176.600 0.090 0.000 0.984 326 E CA 0.871 57.321 56.400 0.082 0.000 0.806 326 E CB -0.586 29.176 29.700 0.105 0.000 0.750 326 E HN 0.419 nan 8.360 nan 0.000 0.458 327 Y N 1.853 122.155 120.300 0.002 0.000 2.145 327 Y HA -0.213 4.346 4.550 0.015 0.000 0.286 327 Y C 2.228 178.114 175.900 -0.024 0.000 1.145 327 Y CA 1.135 59.225 58.100 -0.016 0.000 1.148 327 Y CB -0.531 37.903 38.460 -0.044 0.000 0.981 327 Y HN -0.202 nan 8.280 nan 0.000 0.507 328 V N 1.115 120.890 119.914 -0.231 0.000 2.392 328 V HA -0.338 3.790 4.120 0.015 0.000 0.249 328 V C 2.288 178.250 176.094 -0.220 0.000 1.059 328 V CA 2.382 64.502 62.300 -0.300 0.000 1.051 328 V CB -0.679 31.078 31.823 -0.111 0.000 0.658 328 V HN 0.366 nan 8.190 nan 0.000 0.455 329 K N -0.301 120.026 120.400 -0.121 0.000 2.057 329 K HA -0.143 4.186 4.320 0.015 0.000 0.207 329 K C 2.379 178.905 176.600 -0.123 0.000 1.049 329 K CA 1.142 57.380 56.287 -0.082 0.000 0.931 329 K CB -0.235 32.251 32.500 -0.025 0.000 0.714 329 K HN 0.266 nan 8.250 nan 0.000 0.440 330 R N 0.427 120.838 120.500 -0.148 0.000 2.148 330 R HA 0.032 4.380 4.340 0.015 0.000 0.223 330 R C 2.150 178.279 176.300 -0.285 0.000 1.088 330 R CA 1.153 57.145 56.100 -0.179 0.000 0.985 330 R CB -0.780 29.459 30.300 -0.101 0.000 0.880 330 R HN 0.233 nan 8.270 nan 0.000 0.451 331 A N 1.107 123.718 122.820 -0.348 0.000 1.873 331 A HA -0.049 4.279 4.320 0.015 0.000 0.215 331 A C 2.337 179.774 177.584 -0.246 0.000 1.186 331 A CA 0.894 52.722 52.037 -0.348 0.000 0.616 331 A CB -0.517 18.215 19.000 -0.447 0.000 0.823 331 A HN 0.173 nan 8.150 nan 0.000 0.442 332 L N -0.617 120.488 121.223 -0.196 0.000 2.046 332 L HA -0.207 4.142 4.340 0.015 0.000 0.208 332 L C 3.107 179.895 176.870 -0.137 0.000 1.077 332 L CA 1.093 55.863 54.840 -0.117 0.000 0.747 332 L CB -0.586 41.428 42.059 -0.075 0.000 0.896 332 L HN 0.441 nan 8.230 nan 0.000 0.432 333 A N 0.300 122.991 122.820 -0.215 0.000 1.858 333 A HA -0.221 4.108 4.320 0.015 0.000 0.216 333 A C 2.089 179.351 177.584 -0.536 0.000 1.190 333 A CA 1.975 53.769 52.037 -0.405 0.000 0.617 333 A CB -0.644 18.047 19.000 -0.515 0.000 0.827 333 A HN 0.450 nan 8.150 nan 0.000 0.443 334 N N -0.118 118.274 118.700 -0.512 0.000 2.223 334 N HA -0.117 4.632 4.740 0.015 0.000 0.185 334 N C 1.994 177.360 175.510 -0.240 0.000 1.016 334 N CA 1.361 54.068 53.050 -0.571 0.000 0.863 334 N CB -0.323 37.440 38.487 -1.208 0.000 0.983 334 N HN 0.506 nan 8.380 nan 0.000 0.429 335 S N 0.933 116.568 115.700 -0.107 0.000 2.368 335 S HA 0.027 4.505 4.470 0.015 0.000 0.225 335 S C 2.009 176.647 174.600 0.063 0.000 1.030 335 S CA 0.603 58.863 58.200 0.100 0.000 0.999 335 S CB -0.089 63.146 63.200 0.058 0.000 0.844 335 S HN 0.216 nan 8.310 nan 0.000 0.459 336 L N 0.849 122.077 121.223 0.009 0.000 2.109 336 L HA 0.007 4.355 4.340 0.015 0.000 0.207 336 L C 2.960 179.881 176.870 0.084 0.000 1.086 336 L CA 1.090 55.968 54.840 0.064 0.000 0.760 336 L CB -0.750 41.385 42.059 0.126 0.000 0.910 336 L HN 0.404 nan 8.230 nan 0.000 0.437 337 A N 0.223 123.053 122.820 0.015 0.000 1.902 337 A HA -0.245 4.083 4.320 0.015 0.000 0.217 337 A C 2.326 179.971 177.584 0.102 0.000 1.181 337 A CA 1.577 53.646 52.037 0.053 0.000 0.623 337 A CB -1.112 17.845 19.000 -0.072 0.000 0.818 337 A HN 0.706 nan 8.150 nan 0.000 0.443 338 C N -1.336 118.044 119.300 0.133 0.000 2.525 338 C HA 0.216 4.685 4.460 0.015 0.000 0.279 338 C C 1.543 176.599 174.990 0.111 0.000 1.437 338 C CA 0.553 59.667 59.018 0.160 0.000 1.704 338 C CB -1.753 26.113 27.740 0.210 0.000 1.672 338 C HN 0.620 nan 8.230 nan 0.000 0.582 339 Q N -0.071 119.787 119.800 0.096 0.000 2.164 339 Q HA 0.271 4.620 4.340 0.015 0.000 0.226 339 Q C 1.407 177.452 176.000 0.075 0.000 0.813 339 Q CA 0.439 56.287 55.803 0.076 0.000 0.978 339 Q CB 0.881 29.658 28.738 0.065 0.000 1.149 339 Q HN 0.709 nan 8.270 nan 0.000 0.489 340 G N 2.385 111.239 108.800 0.090 0.000 2.176 340 G HA2 -0.302 3.666 3.960 0.015 0.000 0.252 340 G HA3 -0.302 3.666 3.960 0.015 0.000 0.252 340 G C 0.224 175.172 174.900 0.080 0.000 1.024 340 G CA 0.530 45.681 45.100 0.084 0.000 0.755 340 G HN 0.257 nan 8.290 nan 0.000 0.507 341 K N -0.775 119.684 120.400 0.099 0.000 2.758 341 K HA 0.295 4.624 4.320 0.015 0.000 0.208 341 K C -0.370 176.310 176.600 0.132 0.000 1.091 341 K CA -0.594 55.745 56.287 0.087 0.000 1.059 341 K CB 0.890 33.432 32.500 0.069 0.000 0.801 341 K HN 0.340 nan 8.250 nan 0.000 0.470 342 Y N 1.772 122.070 120.300 -0.004 0.000 2.341 342 Y HA 0.284 4.845 4.550 0.017 0.000 0.337 342 Y C -0.462 175.423 175.900 -0.024 0.000 1.014 342 Y CA -0.713 57.377 58.100 -0.016 0.000 1.111 342 Y CB 1.467 39.914 38.460 -0.022 0.000 1.194 342 Y HN 0.069 nan 8.280 nan 0.000 0.462 343 T N 6.189 120.305 114.554 -0.729 0.000 3.089 343 T HA 0.397 4.755 4.350 0.015 0.000 0.340 343 T C -2.997 171.240 174.700 -0.771 0.000 1.008 343 T CA -1.791 59.944 62.100 -0.608 0.000 1.096 343 T CB 0.931 69.638 68.868 -0.269 0.000 1.024 343 T HN 0.503 nan 8.240 nan 0.000 0.477 344 P HA 0.202 nan 4.420 nan 0.000 0.264 344 P C -0.336 176.829 177.300 -0.225 0.000 1.179 344 P CA 0.153 62.972 63.100 -0.468 0.000 0.763 344 P CB 0.778 32.348 31.700 -0.216 0.000 0.806 345 S N 0.872 116.506 115.700 -0.111 0.000 3.081 345 S HA 0.581 5.060 4.470 0.015 0.000 0.316 345 S C 1.500 176.085 174.600 -0.025 0.000 1.089 345 S CA -0.066 58.095 58.200 -0.065 0.000 0.897 345 S CB 0.555 63.724 63.200 -0.053 0.000 1.358 345 S HN 0.584 nan 8.310 nan 0.000 0.678 346 G N 1.418 110.208 108.800 -0.016 0.000 2.877 346 G HA2 -0.210 3.759 3.960 0.015 0.000 0.211 346 G HA3 -0.210 3.759 3.960 0.015 0.000 0.211 346 G C 0.311 175.215 174.900 0.006 0.000 1.367 346 G CA 0.969 46.066 45.100 -0.004 0.000 0.807 346 G HN 0.766 nan 8.290 nan 0.000 0.666 347 Q N 0.637 120.444 119.800 0.012 0.000 2.580 347 Q HA 0.494 4.843 4.340 0.015 0.000 0.232 347 Q C -0.430 175.586 176.000 0.026 0.000 1.326 347 Q CA 0.042 55.856 55.803 0.019 0.000 0.887 347 Q CB -0.047 28.702 28.738 0.019 0.000 1.617 347 Q HN 0.313 nan 8.270 nan 0.000 0.554 348 A N 2.418 125.254 122.820 0.027 0.000 2.409 348 A HA 0.640 4.969 4.320 0.015 0.000 0.300 348 A C 0.523 178.125 177.584 0.030 0.000 1.273 348 A CA -0.322 51.735 52.037 0.034 0.000 0.774 348 A CB 0.882 19.906 19.000 0.040 0.000 1.144 348 A HN 0.729 nan 8.150 nan 0.000 0.472 349 G N 0.666 109.485 108.800 0.032 0.000 2.670 349 G HA2 0.380 4.349 3.960 0.015 0.000 0.233 349 G HA3 0.380 4.349 3.960 0.015 0.000 0.233 349 G C 1.135 176.053 174.900 0.029 0.000 1.251 349 G CA 0.173 45.291 45.100 0.031 0.000 0.849 349 G HN 1.508 nan 8.290 nan 0.000 0.588 350 A N 1.150 123.986 122.820 0.027 0.000 2.014 350 A HA 0.262 4.590 4.320 0.015 0.000 0.218 350 A C 2.627 180.227 177.584 0.027 0.000 1.163 350 A CA 2.015 54.067 52.037 0.025 0.000 0.652 350 A CB -0.394 18.619 19.000 0.021 0.000 0.808 350 A HN 1.384 nan 8.150 nan 0.000 0.449 351 A N -0.512 122.327 122.820 0.031 0.000 2.168 351 A HA 0.342 4.671 4.320 0.015 0.000 0.215 351 A C 2.135 179.738 177.584 0.032 0.000 1.152 351 A CA 1.375 53.432 52.037 0.033 0.000 0.716 351 A CB -0.509 18.515 19.000 0.040 0.000 0.794 351 A HN 0.901 nan 8.150 nan 0.000 0.465 352 A N -1.174 121.664 122.820 0.030 0.000 2.178 352 A HA 0.219 4.548 4.320 0.015 0.000 0.211 352 A C 1.915 179.512 177.584 0.022 0.000 1.157 352 A CA 1.261 53.313 52.037 0.024 0.000 0.780 352 A CB -0.127 18.889 19.000 0.027 0.000 0.828 352 A HN 0.339 nan 8.150 nan 0.000 0.476 353 S N -0.018 115.697 115.700 0.026 0.000 2.539 353 S HA 0.120 4.599 4.470 0.015 0.000 0.221 353 S C 0.184 174.802 174.600 0.030 0.000 0.987 353 S CA -0.364 57.853 58.200 0.027 0.000 0.929 353 S CB 0.173 63.389 63.200 0.027 0.000 0.832 353 S HN 0.639 nan 8.310 nan 0.000 0.492 354 E N 2.335 122.554 120.200 0.031 0.000 2.316 354 E HA 0.160 4.519 4.350 0.015 0.000 0.275 354 E C -0.220 176.408 176.600 0.047 0.000 1.029 354 E CA -0.131 56.291 56.400 0.038 0.000 0.871 354 E CB 0.748 30.469 29.700 0.036 0.000 1.022 354 E HN 0.047 nan 8.360 nan 0.000 0.418 355 S N 3.204 118.943 115.700 0.066 0.000 2.516 355 S HA 0.041 4.520 4.470 0.015 0.000 0.282 355 S C 0.531 175.195 174.600 0.107 0.000 1.286 355 S CA -0.375 57.885 58.200 0.101 0.000 1.066 355 S CB 0.120 63.405 63.200 0.142 0.000 0.884 355 S HN 0.438 nan 8.310 nan 0.000 0.491 356 L N 5.718 127.000 121.223 0.099 0.000 2.848 356 L HA 0.367 4.715 4.340 0.015 0.000 0.240 356 L C 0.124 177.038 176.870 0.074 0.000 1.232 356 L CA -0.357 54.522 54.840 0.065 0.000 1.031 356 L CB -0.335 41.741 42.059 0.029 0.000 1.338 356 L HN 0.613 nan 8.230 nan 0.000 0.509 357 F N 1.794 121.728 119.950 -0.028 0.000 2.412 357 F HA 0.507 5.049 4.527 0.026 0.000 0.348 357 F C -0.041 175.681 175.800 -0.130 0.000 1.102 357 F CA -0.309 57.631 58.000 -0.100 0.000 1.196 357 F CB 0.594 39.491 39.000 -0.171 0.000 1.144 357 F HN -0.163 nan 8.300 nan 0.000 0.541 358 I N 5.076 124.993 120.570 -1.089 0.000 2.512 358 I HA 0.151 4.329 4.170 0.015 0.000 0.287 358 I C -0.437 174.967 176.117 -1.188 0.000 1.069 358 I CA -0.778 60.027 61.300 -0.826 0.000 1.056 358 I CB 1.889 39.641 38.000 -0.414 0.000 1.229 358 I HN 0.480 nan 8.210 nan 0.000 0.429 359 S N 4.865 120.051 115.700 -0.857 0.000 2.563 359 S HA -0.048 4.431 4.470 0.015 0.000 0.294 359 S C 0.498 174.679 174.600 -0.698 0.000 1.279 359 S CA -0.078 57.777 58.200 -0.574 0.000 1.069 359 S CB -0.058 63.037 63.200 -0.175 0.000 0.828 359 S HN 0.619 nan 8.310 nan 0.000 0.497 360 N N 3.440 121.874 118.700 -0.443 0.000 2.417 360 N HA -0.104 4.644 4.740 0.015 0.000 0.272 360 N C -0.710 174.633 175.510 -0.278 0.000 1.304 360 N CA 0.124 52.964 53.050 -0.349 0.000 0.906 360 N CB 0.115 38.506 38.487 -0.159 0.000 1.135 360 N HN 0.532 nan 8.380 nan 0.000 0.483 361 H N 2.506 121.530 119.070 -0.078 0.000 2.864 361 H HA 0.461 5.020 4.556 0.005 0.000 0.281 361 H C 0.092 175.397 175.328 -0.039 0.000 1.093 361 H CA -0.257 55.758 56.048 -0.054 0.000 1.453 361 H CB 0.465 30.192 29.762 -0.059 0.000 1.462 361 H HN 0.654 nan 8.280 nan 0.000 0.480 362 A N 0.000 122.867 122.820 0.079 0.000 2.254 362 A HA 0.000 4.329 4.320 0.015 0.000 0.244 362 A CA 0.000 52.062 52.037 0.041 0.000 0.836 362 A CB 0.000 19.011 19.000 0.017 0.000 0.831 362 A HN 0.000 nan 8.150 nan 0.000 0.486