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 2quv_1_B DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGA DATA SEQUENCE AASESLFISN HAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.101 177.300 -0.332 0.000 1.155 1 P CA 0.000 63.005 63.100 -0.158 0.000 0.800 1 P CB 0.000 31.573 31.700 -0.211 0.000 0.726 2 H N 0.721 119.779 119.070 -0.019 0.000 2.505 2 H HA 0.457 5.014 4.556 0.002 0.000 0.338 2 H C -0.407 174.821 175.328 -0.166 0.000 1.057 2 H CA -0.434 55.559 56.048 -0.092 0.000 1.202 2 H CB 2.552 32.265 29.762 -0.082 0.000 1.466 2 H HN -0.017 nan 8.280 nan 0.000 0.499 3 S N 2.455 118.079 115.700 -0.126 0.000 2.565 3 S HA 0.127 4.599 4.470 0.002 0.000 0.276 3 S C -0.258 174.109 174.600 -0.389 0.000 1.326 3 S CA -0.321 57.763 58.200 -0.193 0.000 1.045 3 S CB 0.171 63.293 63.200 -0.130 0.000 0.918 3 S HN 0.592 nan 8.310 nan 0.000 0.505 4 H N 3.816 122.818 119.070 -0.113 0.000 2.488 4 H HA 0.281 4.838 4.556 0.002 0.000 0.237 4 H C -2.419 172.839 175.328 -0.117 0.000 1.395 4 H CA -1.457 54.535 56.048 -0.093 0.000 1.491 4 H CB 0.252 29.964 29.762 -0.084 0.000 1.567 4 H HN 0.530 nan 8.280 nan 0.000 0.508 5 P HA -0.108 nan 4.420 nan 0.000 0.258 5 P C 0.754 178.040 177.300 -0.023 0.000 1.136 5 P CA 0.357 63.432 63.100 -0.041 0.000 0.761 5 P CB 0.696 32.372 31.700 -0.040 0.000 0.724 6 A N 4.050 126.853 122.820 -0.028 0.000 2.021 6 A HA 0.134 4.455 4.320 0.002 0.000 0.216 6 A C 0.658 178.230 177.584 -0.021 0.000 1.163 6 A CA 0.881 52.917 52.037 -0.002 0.000 0.676 6 A CB -0.073 18.952 19.000 0.041 0.000 0.818 6 A HN 0.498 nan 8.150 nan 0.000 0.453 7 L N -0.031 121.158 121.223 -0.057 0.000 2.388 7 L HA 0.410 4.751 4.340 0.002 0.000 0.264 7 L C 0.190 176.995 176.870 -0.108 0.000 0.998 7 L CA -0.847 53.937 54.840 -0.094 0.000 0.817 7 L CB 2.328 44.288 42.059 -0.165 0.000 1.338 7 L HN 0.217 nan 8.230 nan 0.000 0.414 8 T N -2.117 112.382 114.554 -0.092 0.000 2.874 8 T HA 0.322 4.674 4.350 0.002 0.000 0.281 8 T C -2.063 172.572 174.700 -0.108 0.000 0.994 8 T CA -1.703 60.349 62.100 -0.080 0.000 1.015 8 T CB 1.443 70.280 68.868 -0.052 0.000 1.028 8 T HN 0.301 nan 8.240 nan 0.000 0.523 9 P HA -0.084 nan 4.420 nan 0.000 0.216 9 P C 1.218 178.473 177.300 -0.074 0.000 1.150 9 P CA 1.066 64.116 63.100 -0.084 0.000 0.843 9 P CB 0.048 31.717 31.700 -0.051 0.000 0.787 10 E N -0.601 119.567 120.200 -0.054 0.000 2.072 10 E HA -0.172 4.179 4.350 0.002 0.000 0.191 10 E C 2.126 178.703 176.600 -0.039 0.000 0.985 10 E CA 1.161 57.540 56.400 -0.035 0.000 0.801 10 E CB -0.835 28.850 29.700 -0.024 0.000 0.750 10 E HN 0.397 nan 8.360 nan 0.000 0.452 11 Q N 0.352 120.116 119.800 -0.059 0.000 2.119 11 Q HA -0.091 4.250 4.340 0.002 0.000 0.201 11 Q C 1.976 177.926 176.000 -0.082 0.000 0.972 11 Q CA 1.076 56.845 55.803 -0.057 0.000 0.847 11 Q CB -0.069 28.630 28.738 -0.065 0.000 0.903 11 Q HN 0.194 nan 8.270 nan 0.000 0.433 12 K N 0.961 121.248 120.400 -0.187 0.000 2.002 12 K HA -0.162 4.159 4.320 0.002 0.000 0.209 12 K C 2.107 178.714 176.600 0.011 0.000 1.048 12 K CA 1.086 57.179 56.287 -0.322 0.000 0.930 12 K CB -0.122 32.011 32.500 -0.611 0.000 0.714 12 K HN 0.031 nan 8.250 nan 0.000 0.438 13 K N 1.619 122.023 120.400 0.006 0.000 2.044 13 K HA -0.267 4.055 4.320 0.002 0.000 0.210 13 K C 2.141 178.785 176.600 0.074 0.000 1.049 13 K CA 1.911 58.232 56.287 0.056 0.000 0.927 13 K CB -0.033 32.479 32.500 0.019 0.000 0.713 13 K HN 0.166 nan 8.250 nan 0.000 0.443 14 E N 0.588 120.817 120.200 0.049 0.000 2.038 14 E HA -0.224 4.127 4.350 0.002 0.000 0.195 14 E C 2.151 178.806 176.600 0.092 0.000 1.000 14 E CA 1.502 57.936 56.400 0.057 0.000 0.803 14 E CB -0.130 29.593 29.700 0.039 0.000 0.750 14 E HN 0.347 nan 8.360 nan 0.000 0.448 15 L N 0.401 121.694 121.223 0.118 0.000 2.017 15 L HA -0.188 4.154 4.340 0.002 0.000 0.208 15 L C 2.868 179.846 176.870 0.180 0.000 1.073 15 L CA 1.345 56.278 54.840 0.155 0.000 0.745 15 L CB -0.602 41.587 42.059 0.217 0.000 0.894 15 L HN 0.215 nan 8.230 nan 0.000 0.432 16 S N -0.268 115.589 115.700 0.262 0.000 2.359 16 S HA -0.219 4.252 4.470 0.002 0.000 0.224 16 S C 1.666 176.446 174.600 0.300 0.000 1.035 16 S CA 1.764 60.134 58.200 0.283 0.000 1.018 16 S CB -0.239 63.149 63.200 0.313 0.000 0.876 16 S HN 0.392 nan 8.310 nan 0.000 0.448 17 D N 1.176 121.680 120.400 0.173 0.000 2.117 17 D HA -0.053 4.588 4.640 0.002 0.000 0.197 17 D C 1.933 178.301 176.300 0.113 0.000 0.987 17 D CA 1.200 55.271 54.000 0.118 0.000 0.829 17 D CB -0.449 40.387 40.800 0.060 0.000 0.961 17 D HN 0.466 nan 8.370 nan 0.000 0.460 18 I N 1.184 121.809 120.570 0.091 0.000 2.127 18 I HA -0.285 3.886 4.170 0.002 0.000 0.241 18 I C 2.510 178.630 176.117 0.006 0.000 1.075 18 I CA 1.196 62.531 61.300 0.059 0.000 1.334 18 I CB -0.297 37.748 38.000 0.076 0.000 1.040 18 I HN -0.068 nan 8.210 nan 0.000 0.405 19 A N 0.076 122.890 122.820 -0.010 0.000 1.940 19 A HA -0.281 4.040 4.320 0.002 0.000 0.219 19 A C 2.038 179.513 177.584 -0.181 0.000 1.176 19 A CA 1.977 53.934 52.037 -0.135 0.000 0.631 19 A CB -1.104 17.798 19.000 -0.163 0.000 0.814 19 A HN 0.479 nan 8.150 nan 0.000 0.446 20 H N -1.031 118.000 119.070 -0.064 0.000 2.423 20 H HA 0.037 4.594 4.556 0.002 0.000 0.297 20 H C 2.351 177.637 175.328 -0.069 0.000 1.075 20 H CA 1.450 57.463 56.048 -0.059 0.000 1.342 20 H CB 0.013 29.755 29.762 -0.033 0.000 1.395 20 H HN 0.396 nan 8.280 nan 0.000 0.530 21 R N 0.097 120.624 120.500 0.046 0.000 2.075 21 R HA -0.073 4.268 4.340 0.002 0.000 0.232 21 R C 2.107 178.365 176.300 -0.071 0.000 1.126 21 R CA 1.392 57.491 56.100 -0.002 0.000 0.963 21 R CB -0.221 30.083 30.300 0.006 0.000 0.858 21 R HN 0.340 nan 8.270 nan 0.000 0.435 22 I N 0.773 121.257 120.570 -0.142 0.000 2.286 22 I HA -0.190 3.981 4.170 0.002 0.000 0.248 22 I C 1.770 177.742 176.117 -0.243 0.000 1.115 22 I CA 1.130 62.283 61.300 -0.246 0.000 1.392 22 I CB -0.072 37.660 38.000 -0.447 0.000 1.065 22 I HN 0.039 nan 8.210 nan 0.000 0.418 23 V N -1.492 118.298 119.914 -0.206 0.000 3.177 23 V HA 0.538 4.660 4.120 0.002 0.000 0.342 23 V C 0.896 176.929 176.094 -0.102 0.000 1.379 23 V CA -0.755 61.433 62.300 -0.187 0.000 1.191 23 V CB -1.088 30.614 31.823 -0.201 0.000 1.167 23 V HN 0.163 nan 8.190 nan 0.000 0.471 24 A N 1.528 124.308 122.820 -0.067 0.000 2.547 24 A HA 0.454 4.776 4.320 0.002 0.000 0.233 24 A C -1.913 175.657 177.584 -0.022 0.000 1.067 24 A CA -0.656 51.369 52.037 -0.020 0.000 0.763 24 A CB -0.682 18.311 19.000 -0.012 0.000 1.007 24 A HN 0.497 nan 8.150 nan 0.000 0.506 25 P HA 0.134 nan 4.420 nan 0.000 0.261 25 P C 1.061 178.368 177.300 0.012 0.000 1.165 25 P CA 2.142 65.248 63.100 0.009 0.000 0.759 25 P CB 0.283 31.992 31.700 0.015 0.000 0.772 26 G N 1.852 110.668 108.800 0.028 0.000 2.184 26 G HA2 -0.272 3.689 3.960 0.002 0.000 0.264 26 G HA3 -0.272 3.689 3.960 0.002 0.000 0.264 26 G C 0.047 174.980 174.900 0.055 0.000 0.975 26 G CA 0.024 45.154 45.100 0.049 0.000 0.642 26 G HN 0.547 nan 8.290 nan 0.000 0.536 27 K N 0.175 120.569 120.400 -0.009 0.000 2.156 27 K HA 0.656 4.977 4.320 0.002 0.000 0.254 27 K C 0.485 176.901 176.600 -0.308 0.000 0.950 27 K CA -0.112 56.125 56.287 -0.083 0.000 0.849 27 K CB 1.986 34.426 32.500 -0.099 0.000 1.100 27 K HN 0.338 nan 8.250 nan 0.000 0.434 28 G N 1.222 109.653 108.800 -0.616 0.000 2.866 28 G HA2 0.645 4.606 3.960 0.002 0.000 0.289 28 G HA3 0.645 4.606 3.960 0.002 0.000 0.289 28 G C -1.188 173.132 174.900 -0.966 0.000 1.396 28 G CA -0.796 43.344 45.100 -1.601 0.000 0.848 28 G HN 0.445 nan 8.290 nan 0.000 0.515 29 I N 0.157 120.177 120.570 -0.916 0.000 2.441 29 I HA 0.372 4.543 4.170 0.002 0.000 0.295 29 I C -0.916 175.185 176.117 -0.026 0.000 0.994 29 I CA -0.820 60.295 61.300 -0.308 0.000 1.144 29 I CB 2.135 40.006 38.000 -0.215 0.000 1.314 29 I HN 0.276 nan 8.210 nan 0.000 0.445 30 L N 6.485 127.763 121.223 0.092 0.000 2.257 30 L HA 0.636 4.977 4.340 0.002 0.000 0.290 30 L C -0.009 176.925 176.870 0.106 0.000 1.044 30 L CA -0.177 54.762 54.840 0.166 0.000 0.810 30 L CB 0.962 43.109 42.059 0.148 0.000 1.193 30 L HN 0.667 nan 8.230 nan 0.000 0.425 31 A N 4.878 127.774 122.820 0.128 0.000 2.478 31 A HA 0.696 5.017 4.320 0.002 0.000 0.327 31 A C 0.594 178.208 177.584 0.049 0.000 1.431 31 A CA 0.123 52.217 52.037 0.096 0.000 1.014 31 A CB 0.047 19.124 19.000 0.128 0.000 1.143 31 A HN 1.073 nan 8.150 nan 0.000 0.532 32 A N 2.576 125.394 122.820 -0.003 0.000 2.574 32 A HA 0.299 4.620 4.320 0.002 0.000 0.283 32 A C 0.681 178.257 177.584 -0.012 0.000 1.270 32 A CA 0.311 52.320 52.037 -0.046 0.000 0.945 32 A CB -0.087 18.819 19.000 -0.158 0.000 1.127 32 A HN 0.722 nan 8.150 nan 0.000 0.522 33 D N 0.117 120.531 120.400 0.023 0.000 2.413 33 D HA 0.035 4.676 4.640 0.002 0.000 0.237 33 D C -0.479 175.853 176.300 0.055 0.000 1.171 33 D CA -0.073 53.974 54.000 0.077 0.000 0.839 33 D CB -0.251 40.591 40.800 0.071 0.000 0.950 33 D HN 0.361 nan 8.370 nan 0.000 0.499 34 E N 0.950 121.137 120.200 -0.021 0.000 2.417 34 E HA 0.128 4.479 4.350 0.002 0.000 0.261 34 E C 0.638 177.022 176.600 -0.359 0.000 1.000 34 E CA -0.163 56.167 56.400 -0.117 0.000 0.919 34 E CB 0.691 30.347 29.700 -0.073 0.000 0.955 34 E HN 0.290 nan 8.360 nan 0.000 0.455 35 S N 1.840 117.227 115.700 -0.522 0.000 2.596 35 S HA 0.027 4.498 4.470 0.002 0.000 0.260 35 S C 1.086 175.277 174.600 -0.681 0.000 1.336 35 S CA -0.230 57.305 58.200 -1.109 0.000 0.993 35 S CB 0.895 63.732 63.200 -0.604 0.000 0.923 35 S HN 0.538 nan 8.310 nan 0.000 0.567 36 T N 1.225 115.395 114.554 -0.640 0.000 2.699 36 T HA -0.060 4.291 4.350 0.002 0.000 0.268 36 T C 1.999 176.597 174.700 -0.169 0.000 1.036 36 T CA 1.684 63.627 62.100 -0.262 0.000 1.147 36 T CB -1.251 67.550 68.868 -0.111 0.000 0.862 36 T HN 0.876 nan 8.240 nan 0.000 0.446 37 G N 0.253 108.955 108.800 -0.162 0.000 2.422 37 G HA2 -0.144 3.818 3.960 0.002 0.000 0.218 37 G HA3 -0.144 3.818 3.960 0.002 0.000 0.218 37 G C 1.819 176.652 174.900 -0.112 0.000 1.140 37 G CA 1.004 46.038 45.100 -0.109 0.000 0.775 37 G HN 0.530 nan 8.290 nan 0.000 0.545 38 S N -0.055 115.558 115.700 -0.145 0.000 2.377 38 S HA -0.038 4.433 4.470 0.002 0.000 0.223 38 S C 2.261 176.799 174.600 -0.102 0.000 1.030 38 S CA 0.842 58.970 58.200 -0.121 0.000 0.970 38 S CB -0.190 62.931 63.200 -0.132 0.000 0.830 38 S HN 0.183 nan 8.310 nan 0.000 0.473 39 I N 2.219 122.720 120.570 -0.115 0.000 2.394 39 I HA 0.063 4.234 4.170 0.002 0.000 0.251 39 I C 2.263 178.342 176.117 -0.064 0.000 1.136 39 I CA 1.020 62.275 61.300 -0.075 0.000 1.425 39 I CB -0.862 37.102 38.000 -0.060 0.000 1.079 39 I HN 0.309 nan 8.210 nan 0.000 0.425 40 A N 0.801 123.580 122.820 -0.068 0.000 1.873 40 A HA -0.261 4.060 4.320 0.002 0.000 0.218 40 A C 2.260 179.810 177.584 -0.056 0.000 1.193 40 A CA 2.028 54.034 52.037 -0.053 0.000 0.629 40 A CB -0.656 18.313 19.000 -0.052 0.000 0.826 40 A HN 0.376 nan 8.150 nan 0.000 0.447 41 K N -0.416 119.946 120.400 -0.062 0.000 2.103 41 K HA -0.132 4.189 4.320 0.002 0.000 0.207 41 K C 2.022 178.584 176.600 -0.063 0.000 1.048 41 K CA 1.182 57.432 56.287 -0.061 0.000 0.930 41 K CB -0.474 31.987 32.500 -0.066 0.000 0.716 41 K HN 0.414 nan 8.250 nan 0.000 0.444 42 R N 1.012 121.472 120.500 -0.068 0.000 2.073 42 R HA -0.003 4.338 4.340 0.002 0.000 0.234 42 R C 2.595 178.839 176.300 -0.094 0.000 1.134 42 R CA 0.984 57.037 56.100 -0.078 0.000 0.952 42 R CB -1.056 29.192 30.300 -0.087 0.000 0.850 42 R HN 0.244 nan 8.270 nan 0.000 0.433 43 L N 1.046 122.216 121.223 -0.089 0.000 2.056 43 L HA -0.174 4.167 4.340 0.002 0.000 0.207 43 L C 2.600 179.414 176.870 -0.093 0.000 1.078 43 L CA 1.334 56.121 54.840 -0.088 0.000 0.749 43 L CB -0.520 41.514 42.059 -0.041 0.000 0.901 43 L HN 0.218 nan 8.230 nan 0.000 0.433 44 Q N -0.770 118.986 119.800 -0.073 0.000 2.170 44 Q HA -0.211 4.130 4.340 0.002 0.000 0.203 44 Q C 2.371 178.329 176.000 -0.070 0.000 0.976 44 Q CA 1.634 57.397 55.803 -0.067 0.000 0.858 44 Q CB -0.241 28.464 28.738 -0.054 0.000 0.907 44 Q HN 0.336 nan 8.270 nan 0.000 0.433 45 S N 0.871 116.530 115.700 -0.068 0.000 2.465 45 S HA -0.104 4.367 4.470 0.002 0.000 0.241 45 S C 1.439 175.998 174.600 -0.067 0.000 1.000 45 S CA 0.894 59.059 58.200 -0.059 0.000 0.964 45 S CB -0.112 63.058 63.200 -0.051 0.000 0.763 45 S HN 0.516 nan 8.310 nan 0.000 0.512 46 I N -3.153 117.359 120.570 -0.097 0.000 3.491 46 I HA 0.519 4.690 4.170 0.002 0.000 0.332 46 I C 0.675 176.698 176.117 -0.156 0.000 1.565 46 I CA -0.222 61.004 61.300 -0.124 0.000 1.050 46 I CB -0.016 37.891 38.000 -0.156 0.000 1.348 46 I HN 0.132 nan 8.210 nan 0.000 0.506 47 G N 1.990 110.718 108.800 -0.120 0.000 2.393 47 G HA2 -0.230 3.731 3.960 0.002 0.000 0.299 47 G HA3 -0.230 3.731 3.960 0.002 0.000 0.299 47 G C -0.073 174.736 174.900 -0.152 0.000 0.990 47 G CA 0.814 45.844 45.100 -0.117 0.000 1.118 47 G HN 0.553 nan 8.290 nan 0.000 0.513 48 T N -0.397 114.062 114.554 -0.158 0.000 2.861 48 T HA 0.468 4.819 4.350 0.002 0.000 0.287 48 T C -0.019 174.624 174.700 -0.094 0.000 1.003 48 T CA -0.606 61.390 62.100 -0.174 0.000 0.977 48 T CB 2.188 70.890 68.868 -0.277 0.000 0.996 48 T HN 0.424 nan 8.240 nan 0.000 0.448 49 E N 2.271 122.430 120.200 -0.068 0.000 2.324 49 E HA 0.045 4.397 4.350 0.002 0.000 0.271 49 E C 0.056 176.656 176.600 -0.000 0.000 1.028 49 E CA -0.385 55.996 56.400 -0.031 0.000 0.890 49 E CB 0.360 30.046 29.700 -0.023 0.000 1.004 49 E HN 0.436 nan 8.360 nan 0.000 0.431 50 N N 3.911 122.612 118.700 0.002 0.000 2.744 50 N HA -0.021 4.720 4.740 0.002 0.000 0.290 50 N C -1.157 174.377 175.510 0.040 0.000 1.206 50 N CA 0.063 53.126 53.050 0.022 0.000 1.119 50 N CB 0.017 38.505 38.487 0.001 0.000 1.449 50 N HN 0.436 nan 8.380 nan 0.000 0.514 51 T N -1.736 112.857 114.554 0.065 0.000 2.952 51 T HA 0.243 4.594 4.350 0.002 0.000 0.286 51 T C 1.001 175.766 174.700 0.107 0.000 1.024 51 T CA -0.845 61.299 62.100 0.073 0.000 1.029 51 T CB 1.630 70.538 68.868 0.066 0.000 1.094 51 T HN 0.382 nan 8.240 nan 0.000 0.515 52 E N 0.103 120.366 120.200 0.106 0.000 2.118 52 E HA -0.251 4.100 4.350 0.002 0.000 0.195 52 E C 1.732 178.428 176.600 0.160 0.000 0.992 52 E CA 1.538 58.017 56.400 0.132 0.000 0.804 52 E CB -0.041 29.729 29.700 0.118 0.000 0.741 52 E HN 0.763 nan 8.360 nan 0.000 0.458 53 E N 1.076 121.363 120.200 0.145 0.000 2.051 53 E HA -0.192 4.159 4.350 0.002 0.000 0.192 53 E C 1.735 178.484 176.600 0.249 0.000 0.991 53 E CA 1.823 58.325 56.400 0.170 0.000 0.799 53 E CB -0.314 29.458 29.700 0.119 0.000 0.748 53 E HN 0.258 nan 8.360 nan 0.000 0.449 54 N N 0.377 119.224 118.700 0.245 0.000 2.166 54 N HA -0.104 4.637 4.740 0.002 0.000 0.186 54 N C 1.826 177.591 175.510 0.424 0.000 1.019 54 N CA 1.097 54.377 53.050 0.384 0.000 0.856 54 N CB -0.258 38.415 38.487 0.310 0.000 0.993 54 N HN 0.206 nan 8.380 nan 0.000 0.426 55 R N 0.676 121.351 120.500 0.291 0.000 2.075 55 R HA 0.002 4.344 4.340 0.002 0.000 0.232 55 R C 2.255 178.699 176.300 0.239 0.000 1.126 55 R CA 0.761 57.014 56.100 0.254 0.000 0.963 55 R CB -0.216 30.195 30.300 0.185 0.000 0.858 55 R HN 0.232 nan 8.270 nan 0.000 0.435 56 R N 0.178 120.838 120.500 0.268 0.000 2.081 56 R HA -0.169 4.172 4.340 0.002 0.000 0.235 56 R C 2.054 178.533 176.300 0.298 0.000 1.131 56 R CA 1.471 57.764 56.100 0.322 0.000 0.960 56 R CB -0.262 30.216 30.300 0.297 0.000 0.856 56 R HN 0.143 nan 8.270 nan 0.000 0.436 57 F N 0.291 120.325 119.950 0.141 0.000 2.113 57 F HA -0.217 4.312 4.527 0.002 0.000 0.297 57 F C 2.102 177.796 175.800 -0.178 0.000 1.103 57 F CA 1.514 59.545 58.000 0.053 0.000 1.248 57 F CB -0.700 38.387 39.000 0.145 0.000 0.999 57 F HN 0.046 nan 8.300 nan 0.000 0.475 58 Y N 1.158 121.264 120.300 -0.323 0.000 2.165 58 Y HA -0.242 4.309 4.550 0.002 0.000 0.286 58 Y C 2.432 177.996 175.900 -0.561 0.000 1.155 58 Y CA 1.864 59.519 58.100 -0.743 0.000 1.164 58 Y CB -0.612 37.552 38.460 -0.494 0.000 0.978 58 Y HN -0.101 nan 8.280 nan 0.000 0.513 59 R N 0.509 120.700 120.500 -0.515 0.000 2.096 59 R HA -0.159 4.182 4.340 0.002 0.000 0.235 59 R C 2.446 178.262 176.300 -0.808 0.000 1.127 59 R CA 1.663 57.338 56.100 -0.707 0.000 0.968 59 R CB -0.876 29.070 30.300 -0.592 0.000 0.861 59 R HN 0.643 nan 8.270 nan 0.000 0.440 60 Q N 0.376 119.826 119.800 -0.584 0.000 2.050 60 Q HA -0.153 4.188 4.340 0.002 0.000 0.202 60 Q C 2.012 177.703 176.000 -0.515 0.000 0.980 60 Q CA 1.678 57.253 55.803 -0.380 0.000 0.840 60 Q CB -0.277 28.380 28.738 -0.135 0.000 0.898 60 Q HN 0.429 nan 8.270 nan 0.000 0.424 61 L N 0.316 121.098 121.223 -0.735 0.000 2.089 61 L HA -0.228 4.113 4.340 0.002 0.000 0.213 61 L C 2.019 178.558 176.870 -0.552 0.000 1.079 61 L CA 1.272 55.701 54.840 -0.685 0.000 0.758 61 L CB -0.078 41.468 42.059 -0.856 0.000 0.891 61 L HN 0.364 nan 8.230 nan 0.000 0.433 62 L N -1.044 119.754 121.223 -0.708 0.000 2.168 62 L HA -0.105 4.236 4.340 0.002 0.000 0.203 62 L C 2.272 178.825 176.870 -0.529 0.000 1.078 62 L CA 0.561 54.933 54.840 -0.780 0.000 0.780 62 L CB -0.234 41.225 42.059 -1.000 0.000 0.939 62 L HN 0.241 nan 8.230 nan 0.000 0.451 63 L N -0.368 120.579 121.223 -0.460 0.000 2.478 63 L HA -0.041 4.300 4.340 0.002 0.000 0.223 63 L C 1.566 178.358 176.870 -0.129 0.000 1.140 63 L CA 0.932 55.606 54.840 -0.277 0.000 0.842 63 L CB -0.648 41.198 42.059 -0.355 0.000 0.953 63 L HN 0.383 nan 8.230 nan 0.000 0.452 64 T N -3.175 111.295 114.554 -0.140 0.000 3.248 64 T HA 0.515 4.866 4.350 0.002 0.000 0.271 64 T C 0.555 175.236 174.700 -0.031 0.000 1.005 64 T CA -0.243 61.819 62.100 -0.063 0.000 0.902 64 T CB 0.192 69.019 68.868 -0.067 0.000 1.102 64 T HN 0.124 nan 8.240 nan 0.000 0.548 65 A N 2.300 125.128 122.820 0.015 0.000 2.406 65 A HA 0.492 4.814 4.320 0.002 0.000 0.243 65 A C 0.555 178.163 177.584 0.040 0.000 1.082 65 A CA -0.522 51.555 52.037 0.066 0.000 0.786 65 A CB -0.179 18.950 19.000 0.215 0.000 1.029 65 A HN 0.747 nan 8.150 nan 0.000 0.495 66 D N 0.209 120.624 120.400 0.025 0.000 2.341 66 D HA -0.036 4.606 4.640 0.002 0.000 0.235 66 D C 0.063 176.369 176.300 0.009 0.000 1.265 66 D CA 0.151 54.158 54.000 0.013 0.000 0.888 66 D CB 0.340 41.145 40.800 0.008 0.000 1.192 66 D HN 0.420 nan 8.370 nan 0.000 0.462 67 D N -0.512 119.892 120.400 0.007 0.000 2.384 67 D HA -0.109 4.532 4.640 0.002 0.000 0.222 67 D C 1.669 177.968 176.300 -0.003 0.000 0.976 67 D CA 0.511 54.514 54.000 0.005 0.000 0.915 67 D CB -0.093 40.710 40.800 0.006 0.000 0.896 67 D HN 0.421 nan 8.370 nan 0.000 0.523 68 R N 0.213 120.706 120.500 -0.011 0.000 2.189 68 R HA -0.073 4.268 4.340 0.002 0.000 0.223 68 R C 2.236 178.514 176.300 -0.037 0.000 1.092 68 R CA 0.712 56.799 56.100 -0.022 0.000 0.989 68 R CB -0.034 30.248 30.300 -0.029 0.000 0.876 68 R HN 0.226 nan 8.270 nan 0.000 0.457 69 V N -2.056 117.832 119.914 -0.043 0.000 3.129 69 V HA -0.017 4.105 4.120 0.002 0.000 0.259 69 V C 1.257 177.347 176.094 -0.008 0.000 1.116 69 V CA 1.017 63.283 62.300 -0.057 0.000 1.127 69 V CB -0.372 31.405 31.823 -0.077 0.000 0.742 69 V HN 0.059 nan 8.190 nan 0.000 0.474 70 N N 2.112 120.813 118.700 0.002 0.000 2.049 70 N HA -0.124 4.617 4.740 0.002 0.000 0.198 70 N C -0.587 174.928 175.510 0.007 0.000 1.030 70 N CA 2.718 55.774 53.050 0.009 0.000 0.870 70 N CB -1.776 36.716 38.487 0.008 0.000 1.045 70 N HN 0.462 nan 8.380 nan 0.000 0.434 71 P HA 0.109 nan 4.420 nan 0.000 0.229 71 P C 0.583 177.893 177.300 0.016 0.000 1.160 71 P CA 0.688 63.792 63.100 0.007 0.000 0.777 71 P CB 0.148 31.851 31.700 0.006 0.000 0.814 72 C N -1.479 117.835 119.300 0.023 0.000 2.507 72 C HA 0.172 4.633 4.460 0.002 0.000 0.280 72 C C 1.087 176.130 174.990 0.088 0.000 1.345 72 C CA 0.009 59.068 59.018 0.068 0.000 1.736 72 C CB -0.540 27.225 27.740 0.042 0.000 2.060 72 C HN 0.087 nan 8.230 nan 0.000 0.498 73 I N 2.313 122.911 120.570 0.047 0.000 2.306 73 I HA 0.249 4.421 4.170 0.002 0.000 0.288 73 I C 1.349 177.452 176.117 -0.024 0.000 1.036 73 I CA 0.244 61.560 61.300 0.028 0.000 1.221 73 I CB 0.175 38.224 38.000 0.081 0.000 1.385 73 I HN 0.290 nan 8.210 nan 0.000 0.472 74 G N 4.749 113.490 108.800 -0.098 0.000 2.603 74 G HA2 0.317 4.278 3.960 0.002 0.000 0.214 74 G HA3 0.317 4.278 3.960 0.002 0.000 0.214 74 G C 0.625 175.475 174.900 -0.083 0.000 1.140 74 G CA 0.301 45.339 45.100 -0.102 0.000 0.800 74 G HN 0.705 nan 8.290 nan 0.000 0.533 75 G N -1.393 107.362 108.800 -0.075 0.000 2.720 75 G HA2 0.480 4.442 3.960 0.002 0.000 0.295 75 G HA3 0.480 4.442 3.960 0.002 0.000 0.295 75 G C -2.099 172.884 174.900 0.139 0.000 1.437 75 G CA -0.382 44.752 45.100 0.057 0.000 0.886 75 G HN 0.323 nan 8.290 nan 0.000 0.509 76 V N 1.823 121.883 119.914 0.243 0.000 2.482 76 V HA 0.400 4.522 4.120 0.002 0.000 0.295 76 V C -0.154 175.980 176.094 0.066 0.000 1.026 76 V CA -0.550 61.820 62.300 0.115 0.000 0.856 76 V CB 1.367 33.195 31.823 0.007 0.000 1.001 76 V HN 0.667 nan 8.190 nan 0.000 0.424 77 I N 5.914 126.526 120.570 0.069 0.000 2.395 77 I HA 0.476 4.647 4.170 0.002 0.000 0.289 77 I C -0.376 175.692 176.117 -0.081 0.000 1.023 77 I CA -0.166 61.106 61.300 -0.047 0.000 1.350 77 I CB 0.946 38.981 38.000 0.058 0.000 1.409 77 I HN 0.341 nan 8.210 nan 0.000 0.507 78 L N 5.228 126.365 121.223 -0.144 0.000 2.333 78 L HA 0.528 4.869 4.340 0.002 0.000 0.263 78 L C -0.596 176.257 176.870 -0.029 0.000 1.014 78 L CA -0.799 53.987 54.840 -0.091 0.000 0.820 78 L CB 2.329 44.302 42.059 -0.143 0.000 1.352 78 L HN 0.400 nan 8.230 nan 0.000 0.421 79 F N -0.227 119.671 119.950 -0.087 0.000 2.370 79 F HA 0.238 4.767 4.527 0.002 0.000 0.324 79 F C 1.469 177.281 175.800 0.019 0.000 1.116 79 F CA 0.076 58.062 58.000 -0.025 0.000 1.123 79 F CB 0.865 39.874 39.000 0.015 0.000 1.238 79 F HN 0.550 nan 8.300 nan 0.000 0.536 80 H N 1.654 120.213 119.070 -0.852 0.000 2.267 80 H HA -0.241 4.316 4.556 0.002 0.000 0.291 80 H C 2.167 177.467 175.328 -0.046 0.000 1.094 80 H CA 2.696 58.494 56.048 -0.416 0.000 1.227 80 H CB -0.153 29.311 29.762 -0.497 0.000 1.351 80 H HN 0.821 nan 8.280 nan 0.000 0.483 81 E N -0.963 119.300 120.200 0.105 0.000 2.065 81 E HA -0.226 4.126 4.350 0.002 0.000 0.201 81 E C 1.964 178.706 176.600 0.237 0.000 1.016 81 E CA 2.141 58.722 56.400 0.303 0.000 0.818 81 E CB -0.151 29.824 29.700 0.459 0.000 0.749 81 E HN 0.614 nan 8.360 nan 0.000 0.453 82 T N 1.457 116.148 114.554 0.229 0.000 2.833 82 T HA -0.148 4.203 4.350 0.002 0.000 0.269 82 T C 1.744 176.523 174.700 0.132 0.000 1.054 82 T CA 0.951 63.182 62.100 0.218 0.000 1.135 82 T CB -0.240 68.697 68.868 0.115 0.000 0.869 82 T HN 0.131 nan 8.240 nan 0.000 0.466 83 L N 0.346 121.503 121.223 -0.110 0.000 2.191 83 L HA -0.034 4.307 4.340 0.002 0.000 0.212 83 L C 1.011 177.541 176.870 -0.567 0.000 1.103 83 L CA 1.618 56.227 54.840 -0.385 0.000 0.769 83 L CB -0.536 41.134 42.059 -0.648 0.000 0.908 83 L HN 0.308 nan 8.230 nan 0.000 0.438 84 Y N -1.204 119.067 120.300 -0.049 0.000 2.607 84 Y HA 0.347 4.898 4.550 0.002 0.000 0.266 84 Y C 0.885 176.757 175.900 -0.047 0.000 1.178 84 Y CA -0.588 57.478 58.100 -0.056 0.000 1.226 84 Y CB -0.131 38.278 38.460 -0.086 0.000 1.144 84 Y HN 0.239 nan 8.280 nan 0.000 0.528 85 Q N 0.465 120.289 119.800 0.040 0.000 2.180 85 Q HA 0.514 4.855 4.340 0.002 0.000 0.241 85 Q C -0.561 175.091 176.000 -0.579 0.000 0.970 85 Q CA -0.875 54.860 55.803 -0.114 0.000 0.919 85 Q CB 1.794 30.590 28.738 0.097 0.000 1.222 85 Q HN 0.134 nan 8.270 nan 0.000 0.482 86 K N -0.205 119.784 120.400 -0.685 0.000 2.395 86 K HA 0.668 4.989 4.320 0.002 0.000 0.247 86 K C -1.040 175.077 176.600 -0.804 0.000 0.973 86 K CA -0.707 55.121 56.287 -0.766 0.000 0.828 86 K CB 1.947 34.252 32.500 -0.324 0.000 1.272 86 K HN 0.633 nan 8.250 nan 0.000 0.439 87 A N 0.632 123.103 122.820 -0.581 0.000 2.267 87 A HA 0.107 4.428 4.320 0.002 0.000 0.271 87 A C 0.435 177.978 177.584 -0.069 0.000 1.131 87 A CA -0.100 51.837 52.037 -0.166 0.000 0.818 87 A CB 0.039 19.047 19.000 0.014 0.000 1.118 87 A HN 0.831 nan 8.150 nan 0.000 0.501 88 D N 0.040 120.455 120.400 0.024 0.000 2.221 88 D HA -0.145 4.497 4.640 0.002 0.000 0.204 88 D C 0.905 177.216 176.300 0.017 0.000 0.982 88 D CA 1.822 55.850 54.000 0.047 0.000 0.857 88 D CB -0.213 40.643 40.800 0.094 0.000 0.934 88 D HN 0.704 nan 8.370 nan 0.000 0.475 89 D N -1.164 119.237 120.400 0.003 0.000 2.336 89 D HA 0.099 4.741 4.640 0.002 0.000 0.229 89 D C 1.563 177.850 176.300 -0.021 0.000 1.061 89 D CA 0.795 54.793 54.000 -0.002 0.000 0.875 89 D CB -0.122 40.679 40.800 0.002 0.000 0.904 89 D HN 0.208 nan 8.370 nan 0.000 0.525 90 G N 0.231 109.004 108.800 -0.045 0.000 2.253 90 G HA2 -0.344 3.618 3.960 0.002 0.000 0.251 90 G HA3 -0.344 3.618 3.960 0.002 0.000 0.251 90 G C 0.362 175.212 174.900 -0.083 0.000 0.998 90 G CA -0.063 45.002 45.100 -0.059 0.000 0.621 90 G HN 0.461 nan 8.290 nan 0.000 0.524 91 R N 2.099 122.551 120.500 -0.080 0.000 2.442 91 R HA 0.350 4.691 4.340 0.002 0.000 0.291 91 R C -2.121 174.089 176.300 -0.150 0.000 1.069 91 R CA -1.082 54.970 56.100 -0.079 0.000 1.022 91 R CB 0.553 30.830 30.300 -0.038 0.000 0.976 91 R HN 0.244 nan 8.270 nan 0.000 0.443 92 P HA -0.071 nan 4.420 nan 0.000 0.268 92 P C 0.224 177.456 177.300 -0.113 0.000 1.205 92 P CA -0.002 62.987 63.100 -0.185 0.000 0.771 92 P CB 0.441 32.081 31.700 -0.101 0.000 0.858 93 F N 2.974 122.878 119.950 -0.076 0.000 2.154 93 F HA -0.114 4.414 4.527 0.002 0.000 0.301 93 F C -0.396 175.345 175.800 -0.098 0.000 1.087 93 F CA 1.635 59.579 58.000 -0.092 0.000 1.274 93 F CB -2.889 36.046 39.000 -0.109 0.000 1.009 93 F HN 0.379 nan 8.300 nan 0.000 0.485 94 P HA -0.210 nan 4.420 nan 0.000 0.216 94 P C 1.725 179.029 177.300 0.006 0.000 1.150 94 P CA 1.692 64.788 63.100 -0.008 0.000 0.837 94 P CB -0.174 31.484 31.700 -0.070 0.000 0.786 95 Q N -0.132 119.672 119.800 0.006 0.000 2.084 95 Q HA -0.130 4.212 4.340 0.002 0.000 0.202 95 Q C 1.880 177.893 176.000 0.022 0.000 0.978 95 Q CA 1.579 57.386 55.803 0.007 0.000 0.844 95 Q CB -0.534 28.201 28.738 -0.005 0.000 0.898 95 Q HN 0.006 nan 8.270 nan 0.000 0.426 96 V N 1.120 121.062 119.914 0.046 0.000 2.332 96 V HA -0.300 3.821 4.120 0.002 0.000 0.248 96 V C 2.309 178.425 176.094 0.037 0.000 1.055 96 V CA 1.818 64.151 62.300 0.056 0.000 1.038 96 V CB -0.486 31.409 31.823 0.121 0.000 0.651 96 V HN 0.398 nan 8.190 nan 0.000 0.450 97 I N -0.604 119.985 120.570 0.032 0.000 2.202 97 I HA -0.241 3.930 4.170 0.002 0.000 0.242 97 I C 2.567 178.696 176.117 0.020 0.000 1.091 97 I CA 1.641 62.950 61.300 0.015 0.000 1.368 97 I CB -0.409 37.591 38.000 0.001 0.000 1.058 97 I HN 0.234 nan 8.210 nan 0.000 0.410 98 K N 0.639 121.050 120.400 0.019 0.000 2.097 98 K HA -0.164 4.158 4.320 0.002 0.000 0.206 98 K C 2.222 178.832 176.600 0.017 0.000 1.049 98 K CA 1.852 58.151 56.287 0.019 0.000 0.933 98 K CB -0.244 32.265 32.500 0.015 0.000 0.717 98 K HN 0.403 nan 8.250 nan 0.000 0.442 99 S N 1.062 116.771 115.700 0.016 0.000 2.447 99 S HA -0.093 4.378 4.470 0.002 0.000 0.233 99 S C 1.433 176.042 174.600 0.015 0.000 1.006 99 S CA 0.932 59.141 58.200 0.014 0.000 0.957 99 S CB -0.064 63.144 63.200 0.014 0.000 0.773 99 S HN 0.216 nan 8.310 nan 0.000 0.507 100 K N 0.680 121.091 120.400 0.017 0.000 2.387 100 K HA 0.323 4.644 4.320 0.002 0.000 0.198 100 K C 1.033 177.643 176.600 0.017 0.000 1.022 100 K CA 0.306 56.604 56.287 0.017 0.000 1.128 100 K CB 0.083 32.596 32.500 0.021 0.000 0.853 100 K HN 0.505 nan 8.250 nan 0.000 0.523 101 G N 1.168 109.978 108.800 0.017 0.000 2.136 101 G HA2 -0.232 3.729 3.960 0.002 0.000 0.242 101 G HA3 -0.232 3.729 3.960 0.002 0.000 0.242 101 G C 0.249 175.160 174.900 0.018 0.000 0.989 101 G CA -0.118 44.991 45.100 0.015 0.000 0.682 101 G HN 0.471 nan 8.290 nan 0.000 0.522 102 G N -1.068 107.747 108.800 0.026 0.000 2.389 102 G HA2 0.683 4.644 3.960 0.002 0.000 0.317 102 G HA3 0.683 4.644 3.960 0.002 0.000 0.317 102 G C -0.050 174.885 174.900 0.059 0.000 1.137 102 G CA -0.128 44.994 45.100 0.036 0.000 0.870 102 G HN 0.872 nan 8.290 nan 0.000 0.496 103 V N 1.318 121.291 119.914 0.098 0.000 2.546 103 V HA 0.223 4.344 4.120 0.002 0.000 0.284 103 V C 0.382 176.632 176.094 0.259 0.000 1.050 103 V CA -0.616 61.789 62.300 0.175 0.000 0.981 103 V CB 1.488 33.431 31.823 0.199 0.000 0.990 103 V HN 0.466 nan 8.190 nan 0.000 0.474 104 V N 4.109 124.090 119.914 0.112 0.000 2.461 104 V HA 0.622 4.743 4.120 0.002 0.000 0.275 104 V C 0.819 176.633 176.094 -0.466 0.000 1.047 104 V CA 0.107 62.358 62.300 -0.082 0.000 0.955 104 V CB 1.155 32.912 31.823 -0.109 0.000 0.988 104 V HN 1.020 nan 8.190 nan 0.000 0.471 105 G N 3.927 112.204 108.800 -0.871 0.000 2.448 105 G HA2 0.714 4.675 3.960 0.002 0.000 0.324 105 G HA3 0.714 4.675 3.960 0.002 0.000 0.324 105 G C -1.484 172.954 174.900 -0.769 0.000 1.203 105 G CA -0.530 43.554 45.100 -1.692 0.000 0.954 105 G HN 0.622 nan 8.290 nan 0.000 0.480 106 I N 0.272 120.455 120.570 -0.645 0.000 2.533 106 I HA 0.459 4.630 4.170 0.002 0.000 0.290 106 I C -0.248 175.675 176.117 -0.323 0.000 1.056 106 I CA -1.239 59.759 61.300 -0.503 0.000 1.057 106 I CB 1.995 39.522 38.000 -0.789 0.000 1.240 106 I HN 0.339 nan 8.210 nan 0.000 0.423 107 K N 6.577 126.850 120.400 -0.211 0.000 2.349 107 K HA 0.294 4.615 4.320 0.002 0.000 0.288 107 K C 0.303 176.848 176.600 -0.091 0.000 1.058 107 K CA 0.055 56.291 56.287 -0.085 0.000 0.953 107 K CB 1.008 33.512 32.500 0.006 0.000 0.997 107 K HN 0.655 nan 8.250 nan 0.000 0.477 108 V N 0.130 120.042 119.914 -0.003 0.000 3.605 108 V HA 0.074 4.196 4.120 0.002 0.000 0.284 108 V C 0.295 176.389 176.094 0.000 0.000 1.386 108 V CA -0.040 62.315 62.300 0.091 0.000 1.053 108 V CB -0.524 31.477 31.823 0.296 0.000 0.857 108 V HN 0.782 nan 8.190 nan 0.000 0.436 109 D N 0.684 120.918 120.400 -0.277 0.000 2.358 109 D HA 0.270 4.911 4.640 0.002 0.000 0.244 109 D C 0.227 176.272 176.300 -0.424 0.000 1.163 109 D CA -0.360 53.173 54.000 -0.778 0.000 0.945 109 D CB 1.046 40.965 40.800 -1.468 0.000 1.152 109 D HN 0.022 nan 8.370 nan 0.000 0.451 110 K N 0.139 120.281 120.400 -0.430 0.000 2.576 110 K HA 0.450 4.771 4.320 0.002 0.000 0.209 110 K C 0.030 176.514 176.600 -0.193 0.000 1.049 110 K CA 0.118 56.281 56.287 -0.206 0.000 1.140 110 K CB 0.601 33.029 32.500 -0.120 0.000 0.871 110 K HN 0.765 nan 8.250 nan 0.000 0.479 111 G N -0.279 108.361 108.800 -0.265 0.000 2.746 111 G HA2 -0.206 3.755 3.960 0.002 0.000 0.685 111 G HA3 -0.206 3.755 3.960 0.002 0.000 0.685 111 G C -0.386 174.404 174.900 -0.184 0.000 1.350 111 G CA -0.605 44.379 45.100 -0.194 0.000 0.837 111 G HN 0.395 nan 8.290 nan 0.000 0.564 112 V N -1.629 118.209 119.914 -0.127 0.000 2.904 112 V HA 0.883 5.004 4.120 0.002 0.000 0.305 112 V C 0.994 177.057 176.094 -0.051 0.000 1.067 112 V CA 0.160 62.410 62.300 -0.083 0.000 1.044 112 V CB 1.207 32.993 31.823 -0.061 0.000 1.050 112 V HN 2.279 nan 8.190 nan 0.000 0.475 113 V N -0.742 119.156 119.914 -0.025 0.000 2.925 113 V HA 0.732 4.853 4.120 0.002 0.000 0.311 113 V C -2.797 173.297 176.094 0.001 0.000 1.104 113 V CA -2.234 60.059 62.300 -0.011 0.000 0.954 113 V CB 1.870 33.691 31.823 -0.002 0.000 1.022 113 V HN 0.892 nan 8.190 nan 0.000 0.427 114 P HA 0.302 nan 4.420 nan 0.000 0.271 114 P C -0.709 176.600 177.300 0.014 0.000 1.220 114 P CA -0.033 63.072 63.100 0.008 0.000 0.768 114 P CB 1.066 32.770 31.700 0.006 0.000 0.848 115 L N 3.024 124.258 121.223 0.018 0.000 2.261 115 L HA 0.363 4.704 4.340 0.002 0.000 0.289 115 L C 1.102 177.984 176.870 0.020 0.000 1.059 115 L CA -0.771 54.082 54.840 0.022 0.000 0.816 115 L CB 0.802 42.876 42.059 0.025 0.000 1.191 115 L HN 0.423 nan 8.230 nan 0.000 0.431 116 A N 2.688 125.519 122.820 0.018 0.000 2.498 116 A HA 0.449 4.770 4.320 0.002 0.000 0.239 116 A C 1.274 178.869 177.584 0.018 0.000 1.068 116 A CA 0.643 52.690 52.037 0.017 0.000 0.766 116 A CB 0.129 19.137 19.000 0.015 0.000 1.003 116 A HN 1.116 nan 8.150 nan 0.000 0.497 117 G N 0.944 109.754 108.800 0.018 0.000 2.179 117 G HA2 -0.146 3.815 3.960 0.002 0.000 0.260 117 G HA3 -0.146 3.815 3.960 0.002 0.000 0.260 117 G C 0.496 175.409 174.900 0.022 0.000 0.977 117 G CA 1.260 46.370 45.100 0.017 0.000 0.641 117 G HN 2.210 nan 8.290 nan 0.000 0.533 118 T N -2.560 112.010 114.554 0.027 0.000 2.950 118 T HA 0.558 4.909 4.350 0.002 0.000 0.288 118 T C 0.118 174.844 174.700 0.043 0.000 1.035 118 T CA -0.086 62.035 62.100 0.036 0.000 1.028 118 T CB 1.866 70.755 68.868 0.034 0.000 1.109 118 T HN 0.295 nan 8.240 nan 0.000 0.514 119 N N 0.295 119.030 118.700 0.059 0.000 2.895 119 N HA 0.324 5.066 4.740 0.002 0.000 0.277 119 N C 1.179 176.716 175.510 0.044 0.000 1.185 119 N CA 0.241 53.328 53.050 0.062 0.000 1.106 119 N CB -0.839 37.704 38.487 0.094 0.000 1.422 119 N HN 1.157 nan 8.380 nan 0.000 0.521 120 G N 1.556 110.376 108.800 0.034 0.000 2.179 120 G HA2 -0.280 3.681 3.960 0.002 0.000 0.257 120 G HA3 -0.280 3.681 3.960 0.002 0.000 0.257 120 G C -0.202 174.712 174.900 0.024 0.000 1.010 120 G CA 0.124 45.239 45.100 0.025 0.000 0.736 120 G HN 0.621 nan 8.290 nan 0.000 0.513 121 E N 0.040 120.257 120.200 0.027 0.000 2.314 121 E HA 0.626 4.977 4.350 0.002 0.000 0.262 121 E C 0.726 177.338 176.600 0.020 0.000 1.093 121 E CA 0.165 56.580 56.400 0.026 0.000 0.908 121 E CB 1.058 30.777 29.700 0.032 0.000 1.091 121 E HN 0.451 nan 8.360 nan 0.000 0.425 122 T N -1.958 112.607 114.554 0.019 0.000 2.864 122 T HA 0.572 4.923 4.350 0.002 0.000 0.289 122 T C -0.213 174.503 174.700 0.025 0.000 1.082 122 T CA -0.766 61.343 62.100 0.016 0.000 1.009 122 T CB 2.000 70.870 68.868 0.003 0.000 1.234 122 T HN 0.397 nan 8.240 nan 0.000 0.526 123 T N -0.746 113.826 114.554 0.030 0.000 2.742 123 T HA 0.714 5.065 4.350 0.002 0.000 0.282 123 T C -1.134 173.598 174.700 0.053 0.000 1.025 123 T CA -0.436 61.697 62.100 0.056 0.000 1.020 123 T CB 1.685 70.593 68.868 0.066 0.000 1.317 123 T HN 0.861 nan 8.240 nan 0.000 0.538 124 T N 1.776 116.399 114.554 0.115 0.000 2.876 124 T HA 0.588 4.939 4.350 0.002 0.000 0.289 124 T C -0.865 173.920 174.700 0.141 0.000 1.014 124 T CA -0.707 61.422 62.100 0.048 0.000 0.986 124 T CB 1.612 70.466 68.868 -0.023 0.000 1.021 124 T HN 0.730 nan 8.240 nan 0.000 0.458 125 Q N 0.569 120.343 119.800 -0.042 0.000 2.306 125 Q HA 0.786 5.127 4.340 0.002 0.000 0.269 125 Q C 0.451 176.379 176.000 -0.120 0.000 1.053 125 Q CA -1.020 54.809 55.803 0.045 0.000 0.879 125 Q CB 1.598 30.344 28.738 0.014 0.000 1.344 125 Q HN 0.859 nan 8.270 nan 0.000 0.464 126 G N -0.226 108.652 108.800 0.129 0.000 2.507 126 G HA2 -0.149 3.813 3.960 0.002 0.000 0.205 126 G HA3 -0.149 3.813 3.960 0.002 0.000 0.205 126 G C 0.349 175.499 174.900 0.417 0.000 0.996 126 G CA 0.000 45.174 45.100 0.123 0.000 0.776 126 G HN 0.490 nan 8.290 nan 0.000 0.532 127 L N 0.688 122.167 121.223 0.426 0.000 2.240 127 L HA 0.175 4.516 4.340 0.002 0.000 0.211 127 L C 0.476 177.446 176.870 0.167 0.000 1.106 127 L CA 0.333 55.340 54.840 0.279 0.000 0.793 127 L CB -0.266 41.893 42.059 0.167 0.000 0.927 127 L HN 0.069 nan 8.230 nan 0.000 0.446 128 D N 1.314 121.794 120.400 0.133 0.000 2.434 128 D HA 0.191 4.833 4.640 0.002 0.000 0.252 128 D C 1.255 177.598 176.300 0.072 0.000 1.185 128 D CA 1.114 55.164 54.000 0.083 0.000 0.886 128 D CB 0.856 41.692 40.800 0.060 0.000 1.148 128 D HN 0.290 nan 8.370 nan 0.000 0.483 129 G N 2.066 110.899 108.800 0.055 0.000 2.166 129 G HA2 -0.352 3.609 3.960 0.002 0.000 0.260 129 G HA3 -0.352 3.609 3.960 0.002 0.000 0.260 129 G C 1.026 175.960 174.900 0.057 0.000 0.986 129 G CA 0.531 45.654 45.100 0.039 0.000 0.683 129 G HN 0.509 nan 8.290 nan 0.000 0.527 130 L N 1.201 122.483 121.223 0.099 0.000 2.042 130 L HA 0.053 4.394 4.340 0.002 0.000 0.210 130 L C 2.749 179.685 176.870 0.109 0.000 1.076 130 L CA 3.146 58.073 54.840 0.144 0.000 0.749 130 L CB -0.914 41.265 42.059 0.200 0.000 0.893 130 L HN 0.399 nan 8.230 nan 0.000 0.432 131 S N -0.917 114.826 115.700 0.072 0.000 2.359 131 S HA -0.224 4.247 4.470 0.002 0.000 0.224 131 S C 1.860 176.480 174.600 0.032 0.000 1.035 131 S CA 1.609 59.839 58.200 0.050 0.000 1.018 131 S CB -0.220 62.999 63.200 0.033 0.000 0.876 131 S HN 0.599 nan 8.310 nan 0.000 0.448 132 E N 0.953 121.161 120.200 0.013 0.000 2.077 132 E HA -0.010 4.342 4.350 0.002 0.000 0.193 132 E C 2.418 178.985 176.600 -0.055 0.000 0.989 132 E CA 0.948 57.338 56.400 -0.017 0.000 0.800 132 E CB -0.186 29.500 29.700 -0.024 0.000 0.746 132 E HN 0.421 nan 8.360 nan 0.000 0.452 133 R N -0.200 120.265 120.500 -0.058 0.000 2.073 133 R HA -0.099 4.242 4.340 0.002 0.000 0.234 133 R C 2.419 178.624 176.300 -0.159 0.000 1.134 133 R CA 1.452 57.435 56.100 -0.195 0.000 0.952 133 R CB -0.812 29.447 30.300 -0.068 0.000 0.850 133 R HN 0.281 nan 8.270 nan 0.000 0.433 134 C N 0.181 119.540 119.300 0.099 0.000 2.429 134 C HA -0.094 4.367 4.460 0.002 0.000 0.277 134 C C 2.955 178.013 174.990 0.114 0.000 1.262 134 C CA 0.806 59.945 59.018 0.202 0.000 1.733 134 C CB -1.016 26.820 27.740 0.159 0.000 2.010 134 C HN 0.591 nan 8.230 nan 0.000 0.483 135 A N -0.260 122.586 122.820 0.044 0.000 1.933 135 A HA -0.246 4.075 4.320 0.002 0.000 0.218 135 A C 2.064 179.658 177.584 0.017 0.000 1.175 135 A CA 2.146 54.200 52.037 0.029 0.000 0.628 135 A CB -0.622 18.384 19.000 0.010 0.000 0.814 135 A HN 0.590 nan 8.150 nan 0.000 0.444 136 Q N -1.430 118.345 119.800 -0.042 0.000 2.123 136 Q HA -0.121 4.220 4.340 0.002 0.000 0.199 136 Q C 1.635 177.646 176.000 0.017 0.000 0.966 136 Q CA 1.706 57.473 55.803 -0.060 0.000 0.845 136 Q CB -0.511 28.127 28.738 -0.166 0.000 0.907 136 Q HN 0.689 nan 8.270 nan 0.000 0.439 137 Y N 0.094 120.435 120.300 0.069 0.000 2.242 137 Y HA -0.082 4.469 4.550 0.002 0.000 0.291 137 Y C 2.143 178.042 175.900 -0.001 0.000 1.137 137 Y CA 1.356 59.476 58.100 0.034 0.000 1.181 137 Y CB -0.410 38.062 38.460 0.021 0.000 0.989 137 Y HN 0.094 nan 8.280 nan 0.000 0.527 138 K N 0.974 121.476 120.400 0.170 0.000 2.026 138 K HA -0.149 4.172 4.320 0.002 0.000 0.208 138 K C 1.817 178.458 176.600 0.069 0.000 1.048 138 K CA 1.648 57.992 56.287 0.095 0.000 0.929 138 K CB -0.166 32.380 32.500 0.076 0.000 0.713 138 K HN 0.138 nan 8.250 nan 0.000 0.439 139 K N 0.229 120.669 120.400 0.066 0.000 2.147 139 K HA -0.104 4.217 4.320 0.002 0.000 0.205 139 K C 0.571 177.203 176.600 0.054 0.000 1.049 139 K CA 1.388 57.705 56.287 0.050 0.000 0.936 139 K CB -0.040 32.486 32.500 0.043 0.000 0.722 139 K HN 0.235 nan 8.250 nan 0.000 0.446 140 D N -0.449 119.996 120.400 0.075 0.000 2.370 140 D HA 0.074 4.716 4.640 0.002 0.000 0.230 140 D C 0.841 177.130 176.300 -0.018 0.000 1.143 140 D CA 0.464 54.493 54.000 0.049 0.000 0.834 140 D CB 0.741 41.603 40.800 0.104 0.000 0.944 140 D HN 0.425 nan 8.370 nan 0.000 0.504 141 G N 0.278 109.077 108.800 -0.001 0.000 2.176 141 G HA2 -0.177 3.784 3.960 0.002 0.000 0.232 141 G HA3 -0.177 3.784 3.960 0.002 0.000 0.232 141 G C 0.476 175.353 174.900 -0.040 0.000 0.986 141 G CA -0.013 45.073 45.100 -0.023 0.000 0.643 141 G HN 0.583 nan 8.290 nan 0.000 0.522 142 A N 0.030 122.823 122.820 -0.045 0.000 2.309 142 A HA 0.689 5.011 4.320 0.002 0.000 0.298 142 A C 0.626 178.196 177.584 -0.024 0.000 1.165 142 A CA 0.279 52.256 52.037 -0.101 0.000 0.821 142 A CB 0.686 19.571 19.000 -0.191 0.000 1.102 142 A HN 0.099 nan 8.150 nan 0.000 0.500 143 D N 0.301 120.704 120.400 0.005 0.000 2.474 143 D HA 0.209 4.850 4.640 0.002 0.000 0.213 143 D C -0.463 175.960 176.300 0.205 0.000 1.120 143 D CA 0.822 54.888 54.000 0.110 0.000 0.836 143 D CB 0.433 41.319 40.800 0.144 0.000 1.019 143 D HN 0.538 nan 8.370 nan 0.000 0.507 144 F N 0.080 120.030 119.950 0.000 0.000 2.626 144 F HA 0.785 5.314 4.527 0.002 0.000 0.311 144 F C -1.387 174.425 175.800 0.019 0.000 1.088 144 F CA -1.533 56.472 58.000 0.007 0.000 0.949 144 F CB 1.221 40.218 39.000 -0.006 0.000 1.322 144 F HN -0.188 nan 8.300 nan 0.000 0.461 145 A N 2.081 125.016 122.820 0.192 0.000 2.435 145 A HA 0.838 5.159 4.320 0.002 0.000 0.296 145 A C -1.511 176.283 177.584 0.350 0.000 1.147 145 A CA -1.004 51.119 52.037 0.144 0.000 0.775 145 A CB 2.037 21.194 19.000 0.263 0.000 1.340 145 A HN 0.858 nan 8.150 nan 0.000 0.427 146 K N 0.681 121.238 120.400 0.262 0.000 2.468 146 K HA 0.385 4.706 4.320 0.002 0.000 0.252 146 K C -2.239 174.408 176.600 0.079 0.000 0.932 146 K CA -0.389 56.038 56.287 0.234 0.000 0.794 146 K CB 1.810 34.396 32.500 0.143 0.000 1.241 146 K HN 0.761 nan 8.250 nan 0.000 0.428 147 W N 6.087 127.182 121.300 -0.343 0.000 2.830 147 W HA 0.362 5.024 4.660 0.002 0.000 0.335 147 W C -1.582 174.741 176.519 -0.328 0.000 1.043 147 W CA -0.633 56.345 57.345 -0.612 0.000 1.239 147 W CB 1.216 29.659 29.460 -1.694 0.000 1.378 147 W HN 0.631 nan 8.180 nan 0.000 0.456 148 R N 5.383 125.749 120.500 -0.222 0.000 2.295 148 R HA 0.601 4.942 4.340 0.002 0.000 0.324 148 R C -1.184 175.071 176.300 -0.075 0.000 0.968 148 R CA -0.048 56.004 56.100 -0.080 0.000 0.837 148 R CB 0.884 31.130 30.300 -0.089 0.000 1.133 148 R HN 0.450 nan 8.270 nan 0.000 0.450 149 C N 3.850 123.186 119.300 0.060 0.000 2.391 149 C HA 0.611 5.072 4.460 0.002 0.000 0.339 149 C C -0.407 174.599 174.990 0.027 0.000 1.205 149 C CA -0.569 58.489 59.018 0.068 0.000 1.937 149 C CB 1.558 29.373 27.740 0.126 0.000 2.341 149 C HN 0.558 nan 8.230 nan 0.000 0.516 150 V N 4.214 124.137 119.914 0.015 0.000 2.540 150 V HA 0.603 4.724 4.120 0.002 0.000 0.302 150 V C -0.379 175.727 176.094 0.020 0.000 1.035 150 V CA -0.331 61.976 62.300 0.012 0.000 0.873 150 V CB 1.494 33.315 31.823 -0.004 0.000 0.992 150 V HN 0.690 nan 8.190 nan 0.000 0.428 151 L N 3.795 125.032 121.223 0.024 0.000 2.354 151 L HA 0.719 5.060 4.340 0.002 0.000 0.264 151 L C -0.548 176.338 176.870 0.027 0.000 1.008 151 L CA -0.725 54.129 54.840 0.023 0.000 0.819 151 L CB 2.480 44.550 42.059 0.019 0.000 1.339 151 L HN 0.555 nan 8.230 nan 0.000 0.420 152 K N 1.885 122.300 120.400 0.024 0.000 2.427 152 K HA 0.584 4.905 4.320 0.002 0.000 0.252 152 K C -1.357 175.246 176.600 0.004 0.000 0.931 152 K CA -0.563 55.741 56.287 0.028 0.000 0.793 152 K CB 1.945 34.469 32.500 0.041 0.000 1.211 152 K HN 0.483 nan 8.250 nan 0.000 0.426 153 I N 3.455 124.003 120.570 -0.037 0.000 2.352 153 I HA 0.363 4.534 4.170 0.002 0.000 0.290 153 I C 0.644 176.746 176.117 -0.025 0.000 1.036 153 I CA 0.063 61.299 61.300 -0.107 0.000 1.336 153 I CB 1.283 39.029 38.000 -0.422 0.000 1.407 153 I HN 0.810 nan 8.210 nan 0.000 0.497 154 G N 3.899 112.691 108.800 -0.012 0.000 2.815 154 G HA2 0.191 4.152 3.960 0.002 0.000 0.305 154 G HA3 0.191 4.152 3.960 0.002 0.000 0.305 154 G C 0.169 175.039 174.900 -0.050 0.000 1.277 154 G CA -0.331 44.765 45.100 -0.007 0.000 0.795 154 G HN 0.551 nan 8.290 nan 0.000 0.528 155 E N -0.960 119.157 120.200 -0.138 0.000 2.070 155 E HA -0.168 4.183 4.350 0.002 0.000 0.197 155 E C 1.111 177.532 176.600 -0.298 0.000 1.004 155 E CA 1.871 58.088 56.400 -0.305 0.000 0.805 155 E CB -0.091 29.277 29.700 -0.554 0.000 0.744 155 E HN 0.626 nan 8.360 nan 0.000 0.451 156 H N -1.173 117.912 119.070 0.026 0.000 2.649 156 H HA 0.218 4.776 4.556 0.002 0.000 0.258 156 H C -0.703 174.641 175.328 0.027 0.000 1.165 156 H CA 0.052 56.115 56.048 0.025 0.000 1.006 156 H CB 0.918 30.693 29.762 0.023 0.000 1.743 156 H HN 0.043 nan 8.280 nan 0.000 0.609 157 T N -1.975 112.635 114.554 0.094 0.000 2.916 157 T HA 0.430 4.782 4.350 0.002 0.000 0.292 157 T C -3.082 171.644 174.700 0.044 0.000 1.055 157 T CA -2.706 59.434 62.100 0.067 0.000 1.009 157 T CB 2.674 71.572 68.868 0.049 0.000 1.118 157 T HN -0.213 nan 8.240 nan 0.000 0.497 158 P HA 0.267 nan 4.420 nan 0.000 0.276 158 P C 0.083 177.416 177.300 0.054 0.000 1.235 158 P CA -0.329 62.795 63.100 0.041 0.000 0.772 158 P CB 0.568 32.284 31.700 0.026 0.000 0.871 159 S N 2.230 117.962 115.700 0.055 0.000 2.624 159 S HA 0.383 4.854 4.470 0.002 0.000 0.263 159 S C 1.521 176.145 174.600 0.040 0.000 1.287 159 S CA -0.011 58.222 58.200 0.054 0.000 0.990 159 S CB 0.525 63.755 63.200 0.050 0.000 0.950 159 S HN 0.432 nan 8.310 nan 0.000 0.561 160 A N 0.661 123.502 122.820 0.036 0.000 1.940 160 A HA -0.057 4.264 4.320 0.002 0.000 0.219 160 A C 2.040 179.638 177.584 0.023 0.000 1.176 160 A CA 1.689 53.743 52.037 0.028 0.000 0.631 160 A CB -1.060 17.956 19.000 0.026 0.000 0.814 160 A HN 0.973 nan 8.150 nan 0.000 0.446 161 L N -0.335 120.902 121.223 0.024 0.000 2.027 161 L HA -0.008 4.334 4.340 0.002 0.000 0.206 161 L C 2.621 179.505 176.870 0.023 0.000 1.074 161 L CA 2.252 57.105 54.840 0.022 0.000 0.745 161 L CB -0.858 41.215 42.059 0.022 0.000 0.898 161 L HN 0.317 nan 8.230 nan 0.000 0.433 162 A N 0.020 122.856 122.820 0.026 0.000 1.883 162 A HA -0.200 4.121 4.320 0.002 0.000 0.217 162 A C 2.278 179.874 177.584 0.021 0.000 1.186 162 A CA 2.275 54.327 52.037 0.026 0.000 0.624 162 A CB -0.968 18.049 19.000 0.029 0.000 0.822 162 A HN 0.539 nan 8.150 nan 0.000 0.444 163 I N -0.985 119.595 120.570 0.017 0.000 2.142 163 I HA -0.281 3.890 4.170 0.002 0.000 0.240 163 I C 2.783 178.901 176.117 0.002 0.000 1.078 163 I CA 1.712 63.016 61.300 0.007 0.000 1.343 163 I CB -0.356 37.647 38.000 0.004 0.000 1.046 163 I HN 0.403 nan 8.210 nan 0.000 0.405 164 M N 0.881 120.486 119.600 0.008 0.000 2.086 164 M HA -0.240 4.241 4.480 0.002 0.000 0.261 164 M C 2.253 178.557 176.300 0.008 0.000 1.067 164 M CA 2.154 57.459 55.300 0.008 0.000 1.116 164 M CB -0.656 31.953 32.600 0.014 0.000 1.348 164 M HN 0.177 nan 8.290 nan 0.000 0.407 165 E N 0.725 120.934 120.200 0.015 0.000 2.072 165 E HA -0.160 4.192 4.350 0.002 0.000 0.191 165 E C 1.616 178.225 176.600 0.016 0.000 0.985 165 E CA 1.876 58.287 56.400 0.019 0.000 0.801 165 E CB -0.527 29.190 29.700 0.029 0.000 0.750 165 E HN 0.559 nan 8.360 nan 0.000 0.452 166 N N 0.114 118.825 118.700 0.019 0.000 2.188 166 N HA -0.116 4.625 4.740 0.002 0.000 0.184 166 N C 1.674 177.173 175.510 -0.018 0.000 1.018 166 N CA 1.303 54.370 53.050 0.028 0.000 0.858 166 N CB -0.224 38.284 38.487 0.035 0.000 0.989 166 N HN 0.322 nan 8.380 nan 0.000 0.426 167 A N 1.498 124.295 122.820 -0.038 0.000 1.877 167 A HA -0.182 4.139 4.320 0.002 0.000 0.216 167 A C 2.135 179.648 177.584 -0.118 0.000 1.186 167 A CA 1.682 53.671 52.037 -0.080 0.000 0.620 167 A CB -0.817 18.147 19.000 -0.061 0.000 0.822 167 A HN 0.301 nan 8.150 nan 0.000 0.443 168 N N -0.426 118.225 118.700 -0.081 0.000 2.120 168 N HA -0.130 4.611 4.740 0.002 0.000 0.188 168 N C 1.537 176.907 175.510 -0.234 0.000 1.024 168 N CA 1.585 54.567 53.050 -0.114 0.000 0.852 168 N CB -0.325 38.163 38.487 0.002 0.000 1.003 168 N HN 0.148 nan 8.380 nan 0.000 0.424 169 V N 0.275 120.099 119.914 -0.150 0.000 2.515 169 V HA -0.087 4.035 4.120 0.002 0.000 0.250 169 V C 2.060 177.903 176.094 -0.419 0.000 1.058 169 V CA 1.201 63.382 62.300 -0.199 0.000 1.064 169 V CB -0.335 31.488 31.823 -0.000 0.000 0.675 169 V HN 0.360 nan 8.190 nan 0.000 0.461 170 L N -0.212 120.810 121.223 -0.335 0.000 2.083 170 L HA -0.109 4.232 4.340 0.002 0.000 0.209 170 L C 2.680 179.364 176.870 -0.311 0.000 1.083 170 L CA 1.576 56.204 54.840 -0.353 0.000 0.752 170 L CB -0.664 41.288 42.059 -0.178 0.000 0.899 170 L HN 0.420 nan 8.230 nan 0.000 0.433 171 A N -0.524 122.059 122.820 -0.395 0.000 1.898 171 A HA -0.164 4.158 4.320 0.002 0.000 0.216 171 A C 2.348 179.606 177.584 -0.544 0.000 1.181 171 A CA 1.078 52.816 52.037 -0.497 0.000 0.620 171 A CB -0.346 18.212 19.000 -0.737 0.000 0.819 171 A HN 0.208 nan 8.150 nan 0.000 0.442 172 R N -1.245 118.905 120.500 -0.583 0.000 2.073 172 R HA -0.168 4.174 4.340 0.002 0.000 0.234 172 R C 2.084 178.215 176.300 -0.283 0.000 1.134 172 R CA 1.858 57.746 56.100 -0.352 0.000 0.952 172 R CB -1.196 28.955 30.300 -0.249 0.000 0.850 172 R HN 0.792 nan 8.270 nan 0.000 0.433 173 Y N 0.935 120.893 120.300 -0.569 0.000 2.165 173 Y HA -0.186 4.365 4.550 0.002 0.000 0.286 173 Y C 2.132 177.860 175.900 -0.287 0.000 1.155 173 Y CA 1.448 59.205 58.100 -0.572 0.000 1.164 173 Y CB -0.560 37.206 38.460 -1.157 0.000 0.978 173 Y HN 0.042 nan 8.280 nan 0.000 0.513 174 A N -0.224 122.198 122.820 -0.663 0.000 1.877 174 A HA -0.201 4.120 4.320 0.002 0.000 0.216 174 A C 2.546 179.938 177.584 -0.320 0.000 1.186 174 A CA 2.037 53.711 52.037 -0.606 0.000 0.620 174 A CB -1.581 17.209 19.000 -0.350 0.000 0.822 174 A HN 0.572 nan 8.150 nan 0.000 0.443 175 S N -0.275 115.304 115.700 -0.202 0.000 2.365 175 S HA -0.180 4.292 4.470 0.002 0.000 0.225 175 S C 1.920 176.477 174.600 -0.071 0.000 1.039 175 S CA 1.734 59.888 58.200 -0.077 0.000 1.033 175 S CB -0.566 62.627 63.200 -0.011 0.000 0.887 175 S HN 0.475 nan 8.310 nan 0.000 0.447 176 I N 0.781 121.294 120.570 -0.095 0.000 2.226 176 I HA -0.209 3.962 4.170 0.002 0.000 0.245 176 I C 2.637 178.724 176.117 -0.049 0.000 1.100 176 I CA 0.963 62.236 61.300 -0.046 0.000 1.374 176 I CB -0.615 37.376 38.000 -0.016 0.000 1.057 176 I HN 0.426 nan 8.210 nan 0.000 0.413 177 C N 0.483 119.707 119.300 -0.127 0.000 2.413 177 C HA -0.197 4.264 4.460 0.002 0.000 0.277 177 C C 2.841 177.803 174.990 -0.047 0.000 1.228 177 C CA 0.974 59.933 59.018 -0.098 0.000 1.731 177 C CB -1.136 26.455 27.740 -0.248 0.000 2.042 177 C HN 0.520 nan 8.230 nan 0.000 0.468 178 Q N -0.252 119.511 119.800 -0.061 0.000 2.291 178 Q HA -0.186 4.155 4.340 0.002 0.000 0.206 178 Q C 2.137 178.140 176.000 0.005 0.000 0.976 178 Q CA 0.939 56.739 55.803 -0.005 0.000 0.875 178 Q CB -0.246 28.503 28.738 0.019 0.000 0.927 178 Q HN 0.668 nan 8.270 nan 0.000 0.450 179 Q N 0.103 119.903 119.800 -0.001 0.000 2.369 179 Q HA 0.005 4.347 4.340 0.002 0.000 0.206 179 Q C 0.649 176.656 176.000 0.012 0.000 0.963 179 Q CA 0.718 56.524 55.803 0.006 0.000 0.894 179 Q CB 0.255 28.998 28.738 0.008 0.000 0.965 179 Q HN 0.407 nan 8.270 nan 0.000 0.475 180 N N -0.744 117.967 118.700 0.019 0.000 2.282 180 N HA 0.122 4.863 4.740 0.002 0.000 0.240 180 N C 0.322 175.855 175.510 0.038 0.000 1.182 180 N CA 0.564 53.633 53.050 0.031 0.000 0.874 180 N CB 1.438 39.951 38.487 0.044 0.000 1.126 180 N HN 0.222 nan 8.380 nan 0.000 0.516 181 G N 1.191 110.011 108.800 0.034 0.000 2.179 181 G HA2 -0.239 3.722 3.960 0.002 0.000 0.257 181 G HA3 -0.239 3.722 3.960 0.002 0.000 0.257 181 G C -0.064 174.872 174.900 0.060 0.000 1.010 181 G CA -0.045 45.081 45.100 0.043 0.000 0.736 181 G HN 0.266 nan 8.290 nan 0.000 0.513 182 I N 0.836 121.441 120.570 0.058 0.000 2.354 182 I HA 0.336 4.507 4.170 0.002 0.000 0.292 182 I C 0.772 176.930 176.117 0.068 0.000 0.989 182 I CA -1.034 60.312 61.300 0.076 0.000 1.188 182 I CB 1.632 39.679 38.000 0.078 0.000 1.342 182 I HN -0.147 nan 8.210 nan 0.000 0.457 183 V N 9.431 129.416 119.914 0.118 0.000 2.439 183 V HA 0.172 4.294 4.120 0.002 0.000 0.271 183 V C -1.903 174.253 176.094 0.104 0.000 1.040 183 V CA -1.097 61.260 62.300 0.094 0.000 1.002 183 V CB 0.943 32.822 31.823 0.093 0.000 1.000 183 V HN 0.565 nan 8.190 nan 0.000 0.477 184 P HA 0.384 nan 4.420 nan 0.000 0.293 184 P C -0.662 176.687 177.300 0.083 0.000 1.300 184 P CA -0.336 62.728 63.100 -0.059 0.000 0.792 184 P CB 1.293 32.685 31.700 -0.513 0.000 0.925 185 I N 3.736 124.466 120.570 0.267 0.000 2.325 185 I HA 0.168 4.339 4.170 0.002 0.000 0.291 185 I C 0.389 176.664 176.117 0.263 0.000 1.019 185 I CA -0.963 60.445 61.300 0.180 0.000 1.302 185 I CB 1.539 39.642 38.000 0.171 0.000 1.401 185 I HN 0.023 nan 8.210 nan 0.000 0.485 186 V N 6.610 126.606 119.914 0.137 0.000 2.408 186 V HA 0.122 4.243 4.120 0.002 0.000 0.267 186 V C 0.363 176.487 176.094 0.050 0.000 1.047 186 V CA -0.296 62.075 62.300 0.118 0.000 0.937 186 V CB 0.950 32.755 31.823 -0.029 0.000 0.999 186 V HN 0.730 nan 8.190 nan 0.000 0.472 187 E N 8.334 128.583 120.200 0.082 0.000 2.256 187 E HA 0.354 4.705 4.350 0.002 0.000 0.243 187 E C -2.577 174.050 176.600 0.046 0.000 0.925 187 E CA -1.909 54.521 56.400 0.051 0.000 0.748 187 E CB 1.639 31.377 29.700 0.064 0.000 1.206 187 E HN 0.460 nan 8.360 nan 0.000 0.428 188 P HA 0.168 nan 4.420 nan 0.000 0.219 188 P C -0.866 176.448 177.300 0.023 0.000 1.847 188 P CA -0.341 62.765 63.100 0.011 0.000 1.110 188 P CB 0.232 31.914 31.700 -0.030 0.000 1.839 189 E N 3.565 123.787 120.200 0.036 0.000 2.257 189 E HA 0.197 4.548 4.350 0.002 0.000 0.278 189 E C -0.665 175.963 176.600 0.045 0.000 1.049 189 E CA -0.479 55.949 56.400 0.047 0.000 0.876 189 E CB 0.309 30.039 29.700 0.049 0.000 1.035 189 E HN 0.354 nan 8.360 nan 0.000 0.419 190 I N 6.531 127.134 120.570 0.055 0.000 2.307 190 I HA 0.146 4.317 4.170 0.002 0.000 0.289 190 I C 0.129 176.295 176.117 0.081 0.000 1.021 190 I CA -0.644 60.687 61.300 0.051 0.000 1.224 190 I CB 0.694 38.717 38.000 0.038 0.000 1.376 190 I HN 0.508 nan 8.210 nan 0.000 0.470 191 L N 8.586 129.860 121.223 0.085 0.000 2.506 191 L HA 0.058 4.399 4.340 0.002 0.000 0.281 191 L C -1.005 175.986 176.870 0.201 0.000 1.228 191 L CA -0.796 54.122 54.840 0.130 0.000 0.850 191 L CB 0.186 42.315 42.059 0.116 0.000 1.110 191 L HN 0.470 nan 8.230 nan 0.000 0.496 192 P HA 0.017 nan 4.420 nan 0.000 0.245 192 P C -0.330 177.151 177.300 0.302 0.000 1.206 192 P CA -0.052 63.222 63.100 0.290 0.000 0.781 192 P CB 0.109 31.961 31.700 0.254 0.000 0.994 193 D N 1.134 121.745 120.400 0.353 0.000 2.531 193 D HA 0.353 4.994 4.640 0.002 0.000 0.239 193 D C 1.325 177.787 176.300 0.270 0.000 1.144 193 D CA 1.847 56.043 54.000 0.327 0.000 0.869 193 D CB -0.140 40.841 40.800 0.301 0.000 1.160 193 D HN 0.273 nan 8.370 nan 0.000 0.484 194 G N 2.181 111.064 108.800 0.138 0.000 2.354 194 G HA2 0.081 4.042 3.960 0.002 0.000 0.582 194 G HA3 0.081 4.042 3.960 0.002 0.000 0.582 194 G C -0.671 174.175 174.900 -0.090 0.000 1.316 194 G CA -0.273 44.891 45.100 0.106 0.000 0.995 194 G HN 0.474 nan 8.290 nan 0.000 0.573 195 D N -0.910 119.462 120.400 -0.047 0.000 2.462 195 D HA 0.104 4.745 4.640 0.002 0.000 0.221 195 D C 0.922 177.167 176.300 -0.092 0.000 1.173 195 D CA 0.157 54.096 54.000 -0.101 0.000 0.831 195 D CB -0.667 40.113 40.800 -0.033 0.000 1.001 195 D HN 0.845 nan 8.370 nan 0.000 0.499 196 H N 0.111 119.194 119.070 0.023 0.000 2.679 196 H HA 0.331 4.888 4.556 0.002 0.000 0.369 196 H C -0.220 175.130 175.328 0.036 0.000 1.178 196 H CA -0.192 55.873 56.048 0.028 0.000 1.419 196 H CB 0.664 30.444 29.762 0.031 0.000 1.458 196 H HN 0.053 nan 8.280 nan 0.000 0.605 197 D N 0.803 121.295 120.400 0.153 0.000 2.529 197 D HA 0.037 4.678 4.640 0.002 0.000 0.273 197 D C 1.369 177.706 176.300 0.062 0.000 1.197 197 D CA -0.884 53.183 54.000 0.112 0.000 1.070 197 D CB 0.817 41.733 40.800 0.194 0.000 1.134 197 D HN 0.409 nan 8.370 nan 0.000 0.590 198 L N -0.197 120.909 121.223 -0.195 0.000 2.012 198 L HA -0.090 4.251 4.340 0.002 0.000 0.210 198 L C 2.135 178.983 176.870 -0.037 0.000 1.073 198 L CA 1.943 56.610 54.840 -0.288 0.000 0.748 198 L CB -0.757 40.819 42.059 -0.804 0.000 0.891 198 L HN 0.587 nan 8.230 nan 0.000 0.431 199 K N -0.987 119.420 120.400 0.012 0.000 2.097 199 K HA -0.259 4.063 4.320 0.002 0.000 0.206 199 K C 2.346 179.013 176.600 0.111 0.000 1.049 199 K CA 1.440 57.768 56.287 0.068 0.000 0.933 199 K CB -0.053 32.474 32.500 0.045 0.000 0.717 199 K HN 0.156 nan 8.250 nan 0.000 0.442 200 R N 0.510 121.075 120.500 0.108 0.000 2.075 200 R HA -0.105 4.236 4.340 0.002 0.000 0.232 200 R C 2.315 178.691 176.300 0.127 0.000 1.126 200 R CA 1.753 57.922 56.100 0.116 0.000 0.963 200 R CB -1.107 29.259 30.300 0.110 0.000 0.858 200 R HN 0.359 nan 8.270 nan 0.000 0.435 201 C N 0.329 119.702 119.300 0.121 0.000 2.440 201 C HA -0.031 4.431 4.460 0.002 0.000 0.278 201 C C 2.647 177.691 174.990 0.091 0.000 1.295 201 C CA 1.216 60.282 59.018 0.080 0.000 1.738 201 C CB -0.873 26.948 27.740 0.135 0.000 1.987 201 C HN 0.678 nan 8.230 nan 0.000 0.492 202 Q N -1.371 118.498 119.800 0.115 0.000 2.084 202 Q HA -0.236 4.105 4.340 0.002 0.000 0.202 202 Q C 2.072 178.145 176.000 0.121 0.000 0.978 202 Q CA 2.092 57.967 55.803 0.120 0.000 0.844 202 Q CB -0.487 28.346 28.738 0.158 0.000 0.898 202 Q HN 0.865 nan 8.270 nan 0.000 0.426 203 Y N 0.317 120.644 120.300 0.046 0.000 2.114 203 Y HA -0.252 4.299 4.550 0.002 0.000 0.284 203 Y C 2.008 177.924 175.900 0.027 0.000 1.143 203 Y CA 1.813 59.936 58.100 0.039 0.000 1.135 203 Y CB -0.375 38.103 38.460 0.031 0.000 0.980 203 Y HN -0.058 nan 8.280 nan 0.000 0.499 204 V N -0.441 119.516 119.914 0.071 0.000 2.343 204 V HA -0.320 3.801 4.120 0.002 0.000 0.247 204 V C 2.267 178.320 176.094 -0.068 0.000 1.051 204 V CA 2.394 64.679 62.300 -0.024 0.000 1.036 204 V CB -1.180 30.660 31.823 0.028 0.000 0.654 204 V HN 0.493 nan 8.190 nan 0.000 0.451 205 T N -0.333 114.208 114.554 -0.021 0.000 2.720 205 T HA -0.221 4.130 4.350 0.002 0.000 0.268 205 T C 1.812 176.493 174.700 -0.032 0.000 1.037 205 T CA 1.774 63.870 62.100 -0.006 0.000 1.144 205 T CB -0.250 68.639 68.868 0.035 0.000 0.864 205 T HN 0.602 nan 8.240 nan 0.000 0.444 206 E N 0.536 120.699 120.200 -0.061 0.000 2.077 206 E HA -0.123 4.229 4.350 0.002 0.000 0.193 206 E C 2.406 178.940 176.600 -0.110 0.000 0.989 206 E CA 0.770 57.128 56.400 -0.070 0.000 0.800 206 E CB 0.036 29.688 29.700 -0.079 0.000 0.746 206 E HN 0.228 nan 8.360 nan 0.000 0.452 207 K N 0.453 120.727 120.400 -0.210 0.000 2.097 207 K HA -0.061 4.261 4.320 0.002 0.000 0.205 207 K C 2.212 178.760 176.600 -0.086 0.000 1.050 207 K CA 0.609 56.786 56.287 -0.183 0.000 0.938 207 K CB -0.524 31.808 32.500 -0.280 0.000 0.718 207 K HN 0.059 nan 8.250 nan 0.000 0.442 208 V N 1.931 121.803 119.914 -0.070 0.000 2.307 208 V HA -0.186 3.936 4.120 0.002 0.000 0.245 208 V C 2.419 178.495 176.094 -0.031 0.000 1.045 208 V CA 1.383 63.660 62.300 -0.040 0.000 1.024 208 V CB -0.410 31.396 31.823 -0.028 0.000 0.651 208 V HN 0.179 nan 8.190 nan 0.000 0.449 209 L N -0.080 121.138 121.223 -0.008 0.000 2.141 209 L HA -0.106 4.235 4.340 0.002 0.000 0.209 209 L C 2.705 179.638 176.870 0.106 0.000 1.094 209 L CA 1.339 56.205 54.840 0.043 0.000 0.763 209 L CB -0.778 41.335 42.059 0.090 0.000 0.908 209 L HN 0.368 nan 8.230 nan 0.000 0.437 210 A N 0.210 123.067 122.820 0.063 0.000 1.902 210 A HA -0.149 4.173 4.320 0.002 0.000 0.217 210 A C 2.530 180.146 177.584 0.052 0.000 1.181 210 A CA 1.695 53.776 52.037 0.074 0.000 0.623 210 A CB -0.563 18.452 19.000 0.024 0.000 0.818 210 A HN 0.391 nan 8.150 nan 0.000 0.443 211 A N -0.628 122.196 122.820 0.007 0.000 1.930 211 A HA 0.064 4.385 4.320 0.002 0.000 0.217 211 A C 2.218 179.776 177.584 -0.042 0.000 1.175 211 A CA 1.604 53.635 52.037 -0.010 0.000 0.627 211 A CB -0.847 18.141 19.000 -0.020 0.000 0.815 211 A HN 0.347 nan 8.150 nan 0.000 0.443 212 V N -1.387 118.469 119.914 -0.098 0.000 2.261 212 V HA -0.287 3.834 4.120 0.002 0.000 0.246 212 V C 2.370 178.279 176.094 -0.309 0.000 1.047 212 V CA 2.069 64.228 62.300 -0.236 0.000 1.015 212 V CB -1.044 30.560 31.823 -0.365 0.000 0.642 212 V HN 0.660 nan 8.190 nan 0.000 0.446 213 Y N 0.258 120.541 120.300 -0.028 0.000 2.373 213 Y HA -0.127 4.424 4.550 0.002 0.000 0.293 213 Y C 2.385 178.282 175.900 -0.005 0.000 1.129 213 Y CA 1.539 59.627 58.100 -0.021 0.000 1.226 213 Y CB -0.342 38.103 38.460 -0.023 0.000 1.000 213 Y HN 0.180 nan 8.280 nan 0.000 0.549 214 K N 0.748 121.205 120.400 0.095 0.000 2.103 214 K HA -0.032 4.289 4.320 0.002 0.000 0.204 214 K C 2.090 178.717 176.600 0.045 0.000 1.052 214 K CA 1.292 57.619 56.287 0.067 0.000 0.945 214 K CB -0.500 32.027 32.500 0.045 0.000 0.722 214 K HN 0.138 nan 8.250 nan 0.000 0.443 215 A N 0.709 123.542 122.820 0.020 0.000 1.898 215 A HA -0.025 4.296 4.320 0.002 0.000 0.216 215 A C 2.169 179.800 177.584 0.079 0.000 1.181 215 A CA 1.318 53.387 52.037 0.053 0.000 0.620 215 A CB -0.635 18.358 19.000 -0.011 0.000 0.819 215 A HN 0.306 nan 8.150 nan 0.000 0.442 216 L N -0.425 120.789 121.223 -0.014 0.000 2.191 216 L HA -0.152 4.189 4.340 0.002 0.000 0.212 216 L C 2.876 179.785 176.870 0.064 0.000 1.103 216 L CA 1.453 56.289 54.840 -0.005 0.000 0.769 216 L CB -0.362 41.667 42.059 -0.050 0.000 0.908 216 L HN 0.539 nan 8.230 nan 0.000 0.438 217 S N -0.302 115.441 115.700 0.073 0.000 2.371 217 S HA -0.160 4.312 4.470 0.002 0.000 0.224 217 S C 1.569 176.162 174.600 -0.012 0.000 1.029 217 S CA 1.211 59.451 58.200 0.067 0.000 0.978 217 S CB -0.092 63.154 63.200 0.076 0.000 0.833 217 S HN 0.380 nan 8.310 nan 0.000 0.466 218 D N 0.741 121.112 120.400 -0.048 0.000 2.144 218 D HA -0.072 4.570 4.640 0.002 0.000 0.199 218 D C 1.346 177.336 176.300 -0.516 0.000 0.984 218 D CA 1.102 54.977 54.000 -0.209 0.000 0.834 218 D CB -0.510 40.193 40.800 -0.161 0.000 0.955 218 D HN 0.600 nan 8.370 nan 0.000 0.465 219 H N -0.474 118.411 119.070 -0.308 0.000 2.536 219 H HA 0.066 4.623 4.556 0.002 0.000 0.276 219 H C -0.133 175.047 175.328 -0.246 0.000 1.019 219 H CA 0.215 56.073 56.048 -0.317 0.000 1.159 219 H CB -0.166 29.503 29.762 -0.154 0.000 1.373 219 H HN 0.427 nan 8.280 nan 0.000 0.584 220 H N -0.588 118.537 119.070 0.093 0.000 2.770 220 H HA -0.126 4.432 4.556 0.002 0.000 0.309 220 H C -0.087 175.299 175.328 0.097 0.000 1.206 220 H CA -0.138 55.959 56.048 0.082 0.000 1.147 220 H CB -1.529 28.271 29.762 0.063 0.000 1.422 220 H HN 0.235 nan 8.280 nan 0.000 0.420 221 I N 1.010 121.678 120.570 0.164 0.000 2.496 221 I HA -0.040 4.131 4.170 0.002 0.000 0.285 221 I C 0.923 177.149 176.117 0.182 0.000 1.080 221 I CA -0.215 61.164 61.300 0.132 0.000 1.404 221 I CB -0.110 37.921 38.000 0.052 0.000 1.403 221 I HN 0.230 nan 8.210 nan 0.000 0.539 222 Y N 6.840 127.167 120.300 0.045 0.000 2.600 222 Y HA 0.228 4.779 4.550 0.002 0.000 0.351 222 Y C 0.890 176.815 175.900 0.040 0.000 1.042 222 Y CA -0.231 57.896 58.100 0.044 0.000 1.333 222 Y CB 0.360 38.840 38.460 0.033 0.000 1.172 222 Y HN 0.507 nan 8.280 nan 0.000 0.517 223 L N 2.876 124.003 121.223 -0.160 0.000 2.043 223 L HA -0.250 4.091 4.340 0.002 0.000 0.212 223 L C 1.733 178.403 176.870 -0.334 0.000 1.075 223 L CA 1.673 56.416 54.840 -0.163 0.000 0.752 223 L CB -0.287 41.733 42.059 -0.065 0.000 0.891 223 L HN 0.497 nan 8.230 nan 0.000 0.432 224 E N 0.326 120.133 120.200 -0.655 0.000 2.267 224 E HA -0.146 4.205 4.350 0.002 0.000 0.197 224 E C 1.714 178.063 176.600 -0.418 0.000 0.998 224 E CA 1.133 57.197 56.400 -0.560 0.000 0.830 224 E CB -0.268 29.042 29.700 -0.650 0.000 0.751 224 E HN 0.476 nan 8.360 nan 0.000 0.491 225 G N 0.380 108.902 108.800 -0.465 0.000 3.702 225 G HA2 0.161 4.122 3.960 0.002 0.000 0.288 225 G HA3 0.161 4.122 3.960 0.002 0.000 0.288 225 G C -0.107 174.768 174.900 -0.042 0.000 1.193 225 G CA 0.271 45.352 45.100 -0.033 0.000 0.952 225 G HN 0.214 nan 8.290 nan 0.000 0.544 226 T N -2.387 112.101 114.554 -0.111 0.000 2.841 226 T HA 0.765 5.116 4.350 0.002 0.000 0.296 226 T C -0.894 173.738 174.700 -0.113 0.000 1.166 226 T CA -0.819 61.232 62.100 -0.082 0.000 1.007 226 T CB 2.264 71.099 68.868 -0.055 0.000 1.253 226 T HN -0.045 nan 8.240 nan 0.000 0.511 227 L N 0.731 121.895 121.223 -0.097 0.000 2.350 227 L HA 0.759 5.100 4.340 0.002 0.000 0.260 227 L C -1.440 175.370 176.870 -0.100 0.000 1.015 227 L CA -1.367 53.390 54.840 -0.137 0.000 0.821 227 L CB 2.267 44.215 42.059 -0.185 0.000 1.370 227 L HN 0.677 nan 8.230 nan 0.000 0.416 228 L N 2.158 123.292 121.223 -0.148 0.000 2.333 228 L HA 0.455 4.796 4.340 0.002 0.000 0.280 228 L C -0.588 176.170 176.870 -0.187 0.000 1.004 228 L CA -0.141 54.617 54.840 -0.136 0.000 0.820 228 L CB 1.360 43.337 42.059 -0.137 0.000 1.247 228 L HN 0.517 nan 8.230 nan 0.000 0.416 229 K N 7.375 127.709 120.400 -0.111 0.000 2.499 229 K HA 0.527 4.849 4.320 0.002 0.000 0.215 229 K C -2.734 173.837 176.600 -0.048 0.000 1.041 229 K CA -1.584 54.649 56.287 -0.090 0.000 1.031 229 K CB 0.855 33.349 32.500 -0.010 0.000 1.479 229 K HN 0.435 nan 8.250 nan 0.000 0.518 230 P HA 0.176 nan 4.420 nan 0.000 0.286 230 P C -1.223 176.168 177.300 0.153 0.000 1.292 230 P CA -0.712 62.394 63.100 0.009 0.000 0.842 230 P CB 0.923 32.599 31.700 -0.039 0.000 1.207 231 N N 0.525 119.327 118.700 0.169 0.000 2.530 231 N HA 0.182 4.924 4.740 0.002 0.000 0.277 231 N C 0.199 175.882 175.510 0.288 0.000 1.168 231 N CA -0.338 52.840 53.050 0.214 0.000 0.979 231 N CB 0.499 39.072 38.487 0.144 0.000 1.141 231 N HN 0.390 nan 8.380 nan 0.000 0.459 232 M N 0.626 120.373 119.600 0.245 0.000 2.198 232 M HA 0.092 4.573 4.480 0.002 0.000 0.315 232 M C -0.062 176.287 176.300 0.081 0.000 1.134 232 M CA -0.488 54.861 55.300 0.082 0.000 1.171 232 M CB 0.867 33.376 32.600 -0.153 0.000 1.413 232 M HN 0.240 nan 8.290 nan 0.000 0.467 233 V N 1.935 121.877 119.914 0.047 0.000 2.389 233 V HA 0.322 4.443 4.120 0.002 0.000 0.264 233 V C 0.292 176.390 176.094 0.006 0.000 1.049 233 V CA -0.160 62.169 62.300 0.048 0.000 0.932 233 V CB 0.193 32.049 31.823 0.054 0.000 1.011 233 V HN 0.995 nan 8.190 nan 0.000 0.475 234 T N 4.284 118.848 114.554 0.017 0.000 2.883 234 T HA 0.668 5.019 4.350 0.002 0.000 0.296 234 T C -3.000 171.675 174.700 -0.042 0.000 1.117 234 T CA -2.049 60.031 62.100 -0.033 0.000 1.006 234 T CB 2.660 71.528 68.868 0.001 0.000 1.191 234 T HN 0.357 nan 8.240 nan 0.000 0.508 235 P HA 0.327 nan 4.420 nan 0.000 0.275 235 P C 0.594 177.791 177.300 -0.173 0.000 1.266 235 P CA -0.076 62.932 63.100 -0.153 0.000 0.793 235 P CB 0.034 31.647 31.700 -0.144 0.000 1.074 236 G N -0.771 107.729 108.800 -0.499 0.000 2.614 236 G HA2 -0.078 3.883 3.960 0.002 0.000 0.239 236 G HA3 -0.078 3.883 3.960 0.002 0.000 0.239 236 G C 1.035 175.755 174.900 -0.300 0.000 1.240 236 G CA -0.113 44.566 45.100 -0.702 0.000 0.842 236 G HN 0.727 nan 8.290 nan 0.000 0.584 237 H N 1.052 119.917 119.070 -0.342 0.000 2.518 237 H HA 0.011 4.568 4.556 0.002 0.000 0.289 237 H C 1.769 176.879 175.328 -0.364 0.000 1.051 237 H CA 1.321 57.103 56.048 -0.443 0.000 1.280 237 H CB 0.285 29.473 29.762 -0.957 0.000 1.380 237 H HN 0.422 nan 8.280 nan 0.000 0.566 238 A N 0.150 122.814 122.820 -0.260 0.000 2.589 238 A HA 0.180 4.501 4.320 0.002 0.000 0.283 238 A C 0.477 177.966 177.584 -0.160 0.000 1.187 238 A CA -0.292 51.627 52.037 -0.198 0.000 0.957 238 A CB -0.722 18.226 19.000 -0.087 0.000 1.175 238 A HN 0.383 nan 8.150 nan 0.000 0.532 239 C N 1.625 120.818 119.300 -0.178 0.000 2.632 239 C HA 0.352 4.814 4.460 0.002 0.000 0.415 239 C C 2.428 177.373 174.990 -0.076 0.000 1.332 239 C CA 0.878 59.832 59.018 -0.107 0.000 1.874 239 C CB -0.282 27.415 27.740 -0.072 0.000 2.596 239 C HN 0.722 nan 8.230 nan 0.000 0.590 240 T N 2.104 116.624 114.554 -0.057 0.000 2.857 240 T HA -0.117 4.235 4.350 0.002 0.000 0.266 240 T C 0.867 175.521 174.700 -0.076 0.000 1.048 240 T CA 0.911 62.973 62.100 -0.064 0.000 1.139 240 T CB -0.281 68.555 68.868 -0.054 0.000 0.874 240 T HN 0.856 nan 8.240 nan 0.000 0.455 241 Q N 1.658 121.417 119.800 -0.068 0.000 2.289 241 Q HA 0.160 4.501 4.340 0.002 0.000 0.273 241 Q C -0.704 175.162 176.000 -0.224 0.000 1.029 241 Q CA -0.270 55.431 55.803 -0.170 0.000 0.896 241 Q CB 0.445 29.079 28.738 -0.173 0.000 1.182 241 Q HN 0.224 nan 8.270 nan 0.000 0.385 242 K N 3.114 123.317 120.400 -0.329 0.000 2.095 242 K HA 0.402 4.724 4.320 0.002 0.000 0.252 242 K C -1.099 175.218 176.600 -0.471 0.000 0.977 242 K CA -0.348 55.799 56.287 -0.234 0.000 0.900 242 K CB 0.953 33.362 32.500 -0.151 0.000 1.060 242 K HN 0.469 nan 8.250 nan 0.000 0.449 243 Y N -1.289 118.964 120.300 -0.078 0.000 2.609 243 Y HA 0.271 4.822 4.550 0.002 0.000 0.342 243 Y C 0.597 176.426 175.900 -0.120 0.000 1.058 243 Y CA -0.955 57.107 58.100 -0.064 0.000 1.055 243 Y CB 1.700 40.145 38.460 -0.025 0.000 1.292 243 Y HN 0.621 nan 8.280 nan 0.000 0.476 244 S N -0.661 115.080 115.700 0.069 0.000 2.693 244 S HA 0.270 4.741 4.470 0.002 0.000 0.276 244 S C 0.437 174.997 174.600 -0.066 0.000 1.192 244 S CA -0.564 57.589 58.200 -0.078 0.000 0.994 244 S CB 0.690 63.884 63.200 -0.009 0.000 1.012 244 S HN 0.742 nan 8.310 nan 0.000 0.550 245 H N 0.826 119.930 119.070 0.056 0.000 2.421 245 H HA -0.022 4.535 4.556 0.002 0.000 0.298 245 H C 1.640 176.984 175.328 0.027 0.000 1.087 245 H CA 1.878 57.946 56.048 0.034 0.000 1.330 245 H CB -0.299 29.479 29.762 0.027 0.000 1.388 245 H HN 0.694 nan 8.280 nan 0.000 0.526 246 E N 0.960 121.244 120.200 0.140 0.000 2.110 246 E HA -0.113 4.239 4.350 0.002 0.000 0.193 246 E C 2.210 178.847 176.600 0.061 0.000 0.988 246 E CA 0.818 57.269 56.400 0.084 0.000 0.804 246 E CB -0.074 29.670 29.700 0.073 0.000 0.745 246 E HN 0.603 nan 8.360 nan 0.000 0.458 247 E N 0.139 120.404 120.200 0.109 0.000 2.072 247 E HA -0.112 4.239 4.350 0.002 0.000 0.191 247 E C 2.138 178.787 176.600 0.081 0.000 0.985 247 E CA 0.765 57.268 56.400 0.173 0.000 0.801 247 E CB -0.151 29.727 29.700 0.297 0.000 0.750 247 E HN 0.263 nan 8.360 nan 0.000 0.452 248 I N 1.392 121.995 120.570 0.056 0.000 2.163 248 I HA -0.296 3.875 4.170 0.002 0.000 0.243 248 I C 2.611 178.710 176.117 -0.031 0.000 1.085 248 I CA 1.073 62.376 61.300 0.005 0.000 1.347 248 I CB -0.384 37.632 38.000 0.027 0.000 1.044 248 I HN 0.088 nan 8.210 nan 0.000 0.408 249 A N 0.298 123.104 122.820 -0.023 0.000 1.902 249 A HA -0.269 4.052 4.320 0.002 0.000 0.217 249 A C 2.274 179.802 177.584 -0.093 0.000 1.181 249 A CA 1.968 53.976 52.037 -0.049 0.000 0.623 249 A CB -0.581 18.409 19.000 -0.017 0.000 0.818 249 A HN 0.390 nan 8.150 nan 0.000 0.443 250 M N 0.266 119.759 119.600 -0.178 0.000 2.086 250 M HA -0.004 4.478 4.480 0.002 0.000 0.261 250 M C 2.148 178.185 176.300 -0.439 0.000 1.067 250 M CA 1.761 56.834 55.300 -0.379 0.000 1.116 250 M CB -0.697 31.503 32.600 -0.665 0.000 1.348 250 M HN 0.363 nan 8.290 nan 0.000 0.407 251 A N -1.247 121.366 122.820 -0.346 0.000 1.902 251 A HA -0.142 4.179 4.320 0.002 0.000 0.217 251 A C 2.203 179.780 177.584 -0.012 0.000 1.181 251 A CA 2.296 54.280 52.037 -0.089 0.000 0.623 251 A CB -1.388 17.671 19.000 0.098 0.000 0.818 251 A HN 0.568 nan 8.150 nan 0.000 0.443 252 T N -0.325 114.220 114.554 -0.015 0.000 2.674 252 T HA -0.112 4.239 4.350 0.002 0.000 0.265 252 T C 1.885 176.643 174.700 0.096 0.000 1.039 252 T CA 1.684 63.811 62.100 0.045 0.000 1.150 252 T CB -0.461 68.399 68.868 -0.013 0.000 0.864 252 T HN 0.146 nan 8.240 nan 0.000 0.427 253 V N 1.614 121.574 119.914 0.076 0.000 2.515 253 V HA -0.161 3.960 4.120 0.002 0.000 0.250 253 V C 2.745 178.918 176.094 0.132 0.000 1.058 253 V CA 1.852 64.241 62.300 0.147 0.000 1.064 253 V CB -1.130 30.759 31.823 0.111 0.000 0.675 253 V HN 0.540 nan 8.190 nan 0.000 0.461 254 T N 0.403 114.983 114.554 0.044 0.000 2.777 254 T HA -0.101 4.250 4.350 0.002 0.000 0.266 254 T C 2.111 176.868 174.700 0.095 0.000 1.040 254 T CA 1.508 63.641 62.100 0.054 0.000 1.141 254 T CB -0.363 68.510 68.868 0.009 0.000 0.868 254 T HN 0.565 nan 8.240 nan 0.000 0.444 255 A N 1.441 124.313 122.820 0.088 0.000 1.877 255 A HA -0.009 4.312 4.320 0.002 0.000 0.216 255 A C 2.303 179.932 177.584 0.075 0.000 1.186 255 A CA 1.261 53.346 52.037 0.081 0.000 0.620 255 A CB -0.896 18.148 19.000 0.075 0.000 0.822 255 A HN 0.467 nan 8.150 nan 0.000 0.443 256 L N -1.239 120.030 121.223 0.078 0.000 2.017 256 L HA -0.195 4.146 4.340 0.002 0.000 0.208 256 L C 2.830 179.808 176.870 0.181 0.000 1.073 256 L CA 1.632 56.471 54.840 -0.001 0.000 0.745 256 L CB -0.532 41.431 42.059 -0.161 0.000 0.894 256 L HN 0.334 nan 8.230 nan 0.000 0.432 257 R N -0.056 120.647 120.500 0.338 0.000 2.152 257 R HA -0.126 4.216 4.340 0.002 0.000 0.232 257 R C 2.219 178.628 176.300 0.181 0.000 1.117 257 R CA 1.092 57.392 56.100 0.333 0.000 0.981 257 R CB -0.190 30.231 30.300 0.201 0.000 0.870 257 R HN 0.353 nan 8.270 nan 0.000 0.451 258 R N -0.608 119.968 120.500 0.127 0.000 2.299 258 R HA 0.009 4.350 4.340 0.002 0.000 0.197 258 R C 1.313 177.650 176.300 0.062 0.000 0.971 258 R CA 1.430 57.580 56.100 0.083 0.000 1.030 258 R CB 0.428 30.772 30.300 0.074 0.000 0.932 258 R HN 0.334 nan 8.270 nan 0.000 0.477 259 T N -4.987 109.601 114.554 0.056 0.000 3.051 259 T HA 0.156 4.507 4.350 0.002 0.000 0.254 259 T C 0.394 175.045 174.700 -0.082 0.000 0.916 259 T CA -0.321 61.794 62.100 0.025 0.000 0.894 259 T CB 0.324 69.225 68.868 0.054 0.000 1.251 259 T HN -0.172 nan 8.240 nan 0.000 0.517 260 V N 4.413 124.251 119.914 -0.127 0.000 2.368 260 V HA 0.415 4.536 4.120 0.002 0.000 0.266 260 V C -2.496 173.527 176.094 -0.117 0.000 1.045 260 V CA -1.976 60.080 62.300 -0.406 0.000 0.899 260 V CB 0.615 32.075 31.823 -0.605 0.000 1.006 260 V HN 0.236 nan 8.190 nan 0.000 0.470 261 P HA 0.142 nan 4.420 nan 0.000 0.267 261 P C -2.042 175.330 177.300 0.120 0.000 1.200 261 P CA -1.072 61.975 63.100 -0.088 0.000 0.772 261 P CB 0.177 31.768 31.700 -0.181 0.000 0.855 262 P HA -0.167 nan 4.420 nan 0.000 0.221 262 P C 1.097 178.437 177.300 0.066 0.000 1.145 262 P CA 1.441 64.559 63.100 0.032 0.000 0.795 262 P CB -0.266 31.377 31.700 -0.095 0.000 0.775 263 A N -0.651 122.181 122.820 0.020 0.000 2.019 263 A HA -0.070 4.251 4.320 0.002 0.000 0.219 263 A C 1.082 178.647 177.584 -0.032 0.000 1.164 263 A CA 0.696 52.722 52.037 -0.019 0.000 0.644 263 A CB -1.319 17.650 19.000 -0.051 0.000 0.805 263 A HN 0.040 nan 8.150 nan 0.000 0.449 264 V N 1.436 121.351 119.914 0.002 0.000 2.493 264 V HA -0.028 4.093 4.120 0.002 0.000 0.292 264 V C 1.682 177.769 176.094 -0.010 0.000 1.016 264 V CA 0.923 63.197 62.300 -0.042 0.000 1.097 264 V CB 0.373 32.124 31.823 -0.120 0.000 0.947 264 V HN 0.568 nan 8.190 nan 0.000 0.479 265 T N 3.793 118.263 114.554 -0.140 0.000 2.720 265 T HA 0.058 4.409 4.350 0.002 0.000 0.268 265 T C 0.775 175.374 174.700 -0.169 0.000 1.037 265 T CA 1.524 63.471 62.100 -0.255 0.000 1.144 265 T CB -0.042 68.508 68.868 -0.529 0.000 0.864 265 T HN 0.975 nan 8.240 nan 0.000 0.444 266 G N -0.670 108.031 108.800 -0.164 0.000 2.646 266 G HA2 0.517 4.478 3.960 0.002 0.000 0.291 266 G HA3 0.517 4.478 3.960 0.002 0.000 0.291 266 G C -2.060 172.696 174.900 -0.240 0.000 1.445 266 G CA -0.634 44.378 45.100 -0.148 0.000 0.814 266 G HN 0.080 nan 8.290 nan 0.000 0.495 267 V N 1.140 120.883 119.914 -0.285 0.000 2.409 267 V HA 0.625 4.746 4.120 0.002 0.000 0.291 267 V C 0.134 175.946 176.094 -0.470 0.000 1.020 267 V CA -0.411 61.608 62.300 -0.469 0.000 0.848 267 V CB 1.572 32.981 31.823 -0.689 0.000 0.990 267 V HN 1.073 nan 8.190 nan 0.000 0.430 268 T N 1.972 116.276 114.554 -0.417 0.000 3.042 268 T HA 0.565 4.916 4.350 0.002 0.000 0.356 268 T C -0.445 174.134 174.700 -0.201 0.000 1.233 268 T CA -0.398 61.525 62.100 -0.296 0.000 1.038 268 T CB -0.276 68.443 68.868 -0.248 0.000 1.089 268 T HN 0.126 nan 8.240 nan 0.000 0.531 269 F N 3.360 123.313 119.950 0.004 0.000 2.572 269 F HA 0.331 4.859 4.527 0.002 0.000 0.370 269 F C 0.826 176.768 175.800 0.236 0.000 1.103 269 F CA -1.101 56.966 58.000 0.113 0.000 1.286 269 F CB 0.248 39.352 39.000 0.174 0.000 1.105 269 F HN 0.557 nan 8.300 nan 0.000 0.583 270 L N 0.470 121.949 121.223 0.427 0.000 2.357 270 L HA 0.505 4.847 4.340 0.002 0.000 0.273 270 L C 0.869 177.958 176.870 0.365 0.000 1.080 270 L CA -0.266 54.796 54.840 0.370 0.000 0.803 270 L CB 0.993 43.181 42.059 0.215 0.000 1.174 270 L HN 0.597 nan 8.230 nan 0.000 0.443 271 S N 0.515 116.348 115.700 0.222 0.000 2.414 271 S HA 0.125 4.596 4.470 0.002 0.000 0.227 271 S C 1.414 176.017 174.600 0.004 0.000 1.022 271 S CA 0.221 58.361 58.200 -0.101 0.000 0.958 271 S CB -1.038 61.886 63.200 -0.460 0.000 0.797 271 S HN 1.688 nan 8.310 nan 0.000 0.493 272 G N 1.369 110.206 108.800 0.061 0.000 2.371 272 G HA2 0.131 4.092 3.960 0.002 0.000 0.299 272 G HA3 0.131 4.092 3.960 0.002 0.000 0.299 272 G C 1.001 175.966 174.900 0.108 0.000 1.014 272 G CA 0.420 45.571 45.100 0.084 0.000 1.097 272 G HN 1.765 nan 8.290 nan 0.000 0.512 273 G N -1.794 107.046 108.800 0.067 0.000 2.176 273 G HA2 -0.258 3.703 3.960 0.002 0.000 0.253 273 G HA3 -0.258 3.703 3.960 0.002 0.000 0.253 273 G C 0.446 175.424 174.900 0.129 0.000 0.979 273 G CA 0.937 46.112 45.100 0.124 0.000 0.641 273 G HN 1.150 nan 8.290 nan 0.000 0.530 274 Q N 1.119 120.951 119.800 0.053 0.000 2.340 274 Q HA 0.516 4.858 4.340 0.002 0.000 0.249 274 Q C 1.140 177.126 176.000 -0.023 0.000 0.957 274 Q CA 0.258 56.073 55.803 0.019 0.000 0.882 274 Q CB 0.964 29.677 28.738 -0.042 0.000 1.235 274 Q HN 0.665 nan 8.270 nan 0.000 0.439 275 S N 0.824 116.523 115.700 -0.001 0.000 2.596 275 S HA 0.000 4.472 4.470 0.002 0.000 0.260 275 S C 0.711 175.272 174.600 -0.065 0.000 1.336 275 S CA -0.443 57.752 58.200 -0.010 0.000 0.993 275 S CB 0.698 63.908 63.200 0.017 0.000 0.923 275 S HN 0.672 nan 8.310 nan 0.000 0.567 276 E N 0.530 120.699 120.200 -0.051 0.000 2.051 276 E HA -0.165 4.187 4.350 0.002 0.000 0.192 276 E C 2.033 178.583 176.600 -0.084 0.000 0.991 276 E CA 1.194 57.546 56.400 -0.079 0.000 0.799 276 E CB -0.137 29.545 29.700 -0.029 0.000 0.748 276 E HN 0.632 nan 8.360 nan 0.000 0.449 277 E N 0.854 121.036 120.200 -0.029 0.000 2.051 277 E HA -0.222 4.129 4.350 0.002 0.000 0.192 277 E C 2.023 178.608 176.600 -0.025 0.000 0.991 277 E CA 0.934 57.336 56.400 0.004 0.000 0.799 277 E CB -0.118 29.608 29.700 0.043 0.000 0.748 277 E HN 0.314 nan 8.360 nan 0.000 0.449 278 E N 0.273 120.458 120.200 -0.024 0.000 2.058 278 E HA -0.188 4.163 4.350 0.002 0.000 0.194 278 E C 1.959 178.513 176.600 -0.077 0.000 0.997 278 E CA 1.171 57.559 56.400 -0.020 0.000 0.801 278 E CB -0.060 29.660 29.700 0.033 0.000 0.746 278 E HN 0.180 nan 8.360 nan 0.000 0.450 279 A N 0.268 123.008 122.820 -0.133 0.000 1.972 279 A HA -0.150 4.171 4.320 0.002 0.000 0.219 279 A C 2.314 179.845 177.584 -0.089 0.000 1.169 279 A CA 1.804 53.717 52.037 -0.207 0.000 0.635 279 A CB -0.367 18.291 19.000 -0.570 0.000 0.810 279 A HN 0.280 nan 8.150 nan 0.000 0.446 280 S N -0.293 115.326 115.700 -0.136 0.000 2.377 280 S HA 0.002 4.473 4.470 0.002 0.000 0.223 280 S C 1.797 176.306 174.600 -0.152 0.000 1.030 280 S CA 1.150 59.210 58.200 -0.233 0.000 0.970 280 S CB -0.400 62.485 63.200 -0.525 0.000 0.830 280 S HN 0.546 nan 8.310 nan 0.000 0.473 281 I N 2.338 122.858 120.570 -0.083 0.000 2.179 281 I HA -0.196 3.975 4.170 0.002 0.000 0.242 281 I C 2.139 178.160 176.117 -0.159 0.000 1.088 281 I CA 0.921 62.156 61.300 -0.108 0.000 1.357 281 I CB -0.459 37.313 38.000 -0.380 0.000 1.051 281 I HN 0.223 nan 8.210 nan 0.000 0.409 282 N N 0.828 119.439 118.700 -0.150 0.000 2.120 282 N HA -0.180 4.562 4.740 0.002 0.000 0.188 282 N C 1.813 177.277 175.510 -0.076 0.000 1.024 282 N CA 1.188 54.194 53.050 -0.072 0.000 0.852 282 N CB -0.501 37.961 38.487 -0.042 0.000 1.003 282 N HN 0.196 nan 8.380 nan 0.000 0.424 283 L N 1.576 122.769 121.223 -0.051 0.000 2.083 283 L HA -0.093 4.248 4.340 0.002 0.000 0.209 283 L C 1.764 178.644 176.870 0.016 0.000 1.083 283 L CA 1.612 56.444 54.840 -0.014 0.000 0.752 283 L CB -0.984 41.124 42.059 0.082 0.000 0.899 283 L HN 0.122 nan 8.230 nan 0.000 0.433 284 N N -0.541 118.170 118.700 0.018 0.000 2.188 284 N HA -0.116 4.625 4.740 0.002 0.000 0.184 284 N C 1.804 177.341 175.510 0.046 0.000 1.018 284 N CA 1.376 54.462 53.050 0.061 0.000 0.858 284 N CB -0.157 38.411 38.487 0.136 0.000 0.989 284 N HN 0.437 nan 8.380 nan 0.000 0.426 285 A N 0.444 123.276 122.820 0.021 0.000 1.930 285 A HA -0.030 4.291 4.320 0.002 0.000 0.217 285 A C 2.246 179.843 177.584 0.021 0.000 1.175 285 A CA 0.943 52.997 52.037 0.027 0.000 0.627 285 A CB -0.734 18.291 19.000 0.043 0.000 0.815 285 A HN 0.392 nan 8.150 nan 0.000 0.443 286 I N 0.182 120.754 120.570 0.002 0.000 2.208 286 I HA -0.275 3.896 4.170 0.002 0.000 0.245 286 I C 2.010 178.169 176.117 0.070 0.000 1.097 286 I CA 1.239 62.548 61.300 0.014 0.000 1.363 286 I CB -0.345 37.626 38.000 -0.049 0.000 1.051 286 I HN 0.375 nan 8.210 nan 0.000 0.413 287 N N 0.662 119.408 118.700 0.077 0.000 2.457 287 N HA -0.090 4.652 4.740 0.002 0.000 0.180 287 N C 1.348 176.893 175.510 0.059 0.000 1.050 287 N CA 0.823 53.926 53.050 0.087 0.000 0.906 287 N CB 0.106 38.648 38.487 0.092 0.000 0.968 287 N HN 0.431 nan 8.380 nan 0.000 0.445 288 K N 0.187 120.614 120.400 0.046 0.000 2.404 288 K HA 0.107 4.429 4.320 0.002 0.000 0.194 288 K C 0.352 176.965 176.600 0.022 0.000 1.023 288 K CA -0.239 56.067 56.287 0.032 0.000 1.094 288 K CB 0.379 32.898 32.500 0.032 0.000 0.841 288 K HN 0.019 nan 8.250 nan 0.000 0.523 289 C N 4.074 123.387 119.300 0.023 0.000 2.638 289 C HA 0.069 4.530 4.460 0.002 0.000 0.410 289 C C -0.973 174.017 174.990 0.001 0.000 1.404 289 C CA -1.730 57.292 59.018 0.006 0.000 1.651 289 C CB 0.171 27.915 27.740 0.007 0.000 2.495 289 C HN 0.361 nan 8.230 nan 0.000 0.606 290 P HA -0.030 nan 4.420 nan 0.000 0.250 290 P C -0.159 177.128 177.300 -0.023 0.000 1.239 290 P CA 0.993 64.084 63.100 -0.015 0.000 0.756 290 P CB -0.159 31.532 31.700 -0.016 0.000 1.013 291 L N -0.413 120.797 121.223 -0.022 0.000 2.352 291 L HA 0.384 4.726 4.340 0.002 0.000 0.269 291 L C 0.822 177.667 176.870 -0.042 0.000 1.034 291 L CA -1.447 53.375 54.840 -0.029 0.000 0.806 291 L CB 1.483 43.529 42.059 -0.023 0.000 1.244 291 L HN -0.151 nan 8.230 nan 0.000 0.447 292 L N 2.062 123.243 121.223 -0.069 0.000 2.410 292 L HA 0.119 4.460 4.340 0.002 0.000 0.273 292 L C -0.649 176.097 176.870 -0.207 0.000 1.144 292 L CA 0.070 54.838 54.840 -0.121 0.000 0.863 292 L CB 0.244 42.227 42.059 -0.127 0.000 1.140 292 L HN 0.520 nan 8.230 nan 0.000 0.463 293 K N 6.387 126.628 120.400 -0.265 0.000 2.575 293 K HA 0.308 4.629 4.320 0.002 0.000 0.236 293 K C -1.856 174.338 176.600 -0.677 0.000 0.976 293 K CA -1.140 54.848 56.287 -0.497 0.000 0.985 293 K CB 1.152 33.612 32.500 -0.067 0.000 1.198 293 K HN 0.337 nan 8.250 nan 0.000 0.464 294 P HA -0.070 nan 4.420 nan 0.000 0.252 294 P C -0.895 175.990 177.300 -0.692 0.000 1.265 294 P CA 0.332 62.921 63.100 -0.851 0.000 0.775 294 P CB 0.070 31.292 31.700 -0.797 0.000 1.128 295 W N -1.020 120.249 121.300 -0.051 0.000 3.031 295 W HA 0.664 5.325 4.660 0.002 0.000 0.337 295 W C -0.714 175.769 176.519 -0.060 0.000 1.187 295 W CA -1.677 55.624 57.345 -0.073 0.000 1.166 295 W CB 0.908 30.305 29.460 -0.106 0.000 1.437 295 W HN -0.238 nan 8.180 nan 0.000 0.551 296 A N 2.072 125.012 122.820 0.200 0.000 2.462 296 A HA 0.555 4.876 4.320 0.002 0.000 0.243 296 A C -0.570 177.084 177.584 0.116 0.000 1.076 296 A CA -0.108 51.993 52.037 0.108 0.000 0.773 296 A CB 0.261 19.268 19.000 0.011 0.000 1.010 296 A HN 0.624 nan 8.150 nan 0.000 0.493 297 L N 3.358 124.669 121.223 0.146 0.000 2.356 297 L HA 0.351 4.692 4.340 0.002 0.000 0.264 297 L C 0.542 177.527 176.870 0.191 0.000 1.029 297 L CA -0.201 54.754 54.840 0.192 0.000 0.897 297 L CB 0.971 43.244 42.059 0.356 0.000 1.256 297 L HN 0.910 nan 8.230 nan 0.000 0.444 298 T N 1.440 116.040 114.554 0.076 0.000 2.688 298 T HA 0.687 5.038 4.350 0.002 0.000 0.249 298 T C -0.864 173.890 174.700 0.089 0.000 0.944 298 T CA -0.310 61.830 62.100 0.066 0.000 1.058 298 T CB 1.070 69.845 68.868 -0.154 0.000 1.673 298 T HN 0.218 nan 8.240 nan 0.000 0.565 299 F N -0.330 119.486 119.950 -0.225 0.000 2.593 299 F HA 0.830 5.358 4.527 0.002 0.000 0.320 299 F C -0.233 175.338 175.800 -0.382 0.000 1.060 299 F CA -1.199 56.503 58.000 -0.495 0.000 0.940 299 F CB 1.771 40.059 39.000 -1.187 0.000 1.268 299 F HN 0.356 nan 8.300 nan 0.000 0.475 300 S N 1.914 117.506 115.700 -0.180 0.000 2.386 300 S HA 0.454 4.925 4.470 0.002 0.000 0.152 300 S C -1.858 172.913 174.600 0.286 0.000 1.511 300 S CA -0.365 57.830 58.200 -0.008 0.000 1.246 300 S CB -0.538 62.662 63.200 0.000 0.000 1.338 300 S HN 0.510 nan 8.310 nan 0.000 0.409 301 Y N 0.802 121.282 120.300 0.301 0.000 2.387 301 Y HA 0.695 5.246 4.550 0.002 0.000 0.330 301 Y C 1.215 177.208 175.900 0.155 0.000 1.133 301 Y CA -0.743 57.485 58.100 0.214 0.000 1.152 301 Y CB 1.253 39.830 38.460 0.195 0.000 1.215 301 Y HN 0.477 nan 8.280 nan 0.000 0.466 302 G N 1.331 110.294 108.800 0.272 0.000 2.534 302 G HA2 0.033 3.994 3.960 0.002 0.000 0.220 302 G HA3 0.033 3.994 3.960 0.002 0.000 0.220 302 G C 1.298 176.275 174.900 0.130 0.000 1.699 302 G CA -0.136 45.060 45.100 0.160 0.000 0.769 302 G HN 0.521 nan 8.290 nan 0.000 0.632 303 R N 0.435 120.983 120.500 0.080 0.000 2.115 303 R HA 0.121 4.463 4.340 0.002 0.000 0.230 303 R C 2.720 179.044 176.300 0.040 0.000 1.111 303 R CA 1.172 57.307 56.100 0.059 0.000 0.976 303 R CB -0.275 30.041 30.300 0.026 0.000 0.870 303 R HN 0.338 nan 8.270 nan 0.000 0.445 304 A N -0.047 122.761 122.820 -0.020 0.000 2.186 304 A HA -0.099 4.222 4.320 0.002 0.000 0.219 304 A C 1.740 179.341 177.584 0.027 0.000 1.159 304 A CA 1.116 53.080 52.037 -0.121 0.000 0.680 304 A CB -0.169 18.498 19.000 -0.555 0.000 0.787 304 A HN 0.283 nan 8.150 nan 0.000 0.467 305 L N -2.701 118.609 121.223 0.145 0.000 2.749 305 L HA 0.092 4.434 4.340 0.002 0.000 0.242 305 L C 2.144 179.150 176.870 0.225 0.000 1.103 305 L CA 0.326 55.297 54.840 0.218 0.000 0.906 305 L CB 0.140 42.399 42.059 0.333 0.000 1.228 305 L HN 0.371 nan 8.230 nan 0.000 0.517 306 Q N -0.525 119.370 119.800 0.159 0.000 2.350 306 Q HA 0.195 4.536 4.340 0.002 0.000 0.225 306 Q C 2.197 178.294 176.000 0.163 0.000 0.878 306 Q CA 0.564 56.463 55.803 0.160 0.000 0.935 306 Q CB 0.519 29.364 28.738 0.179 0.000 1.099 306 Q HN 0.399 nan 8.270 nan 0.000 0.527 307 A N 1.332 124.220 122.820 0.114 0.000 1.863 307 A HA -0.315 4.006 4.320 0.002 0.000 0.218 307 A C 2.230 179.878 177.584 0.106 0.000 1.233 307 A CA 2.394 54.485 52.037 0.090 0.000 0.655 307 A CB -1.039 17.995 19.000 0.057 0.000 0.839 307 A HN 0.289 nan 8.150 nan 0.000 0.454 308 S N -0.443 115.319 115.700 0.103 0.000 2.353 308 S HA -0.087 4.384 4.470 0.002 0.000 0.222 308 S C 2.361 177.048 174.600 0.145 0.000 1.035 308 S CA 1.555 59.819 58.200 0.107 0.000 1.025 308 S CB -0.737 62.517 63.200 0.091 0.000 0.902 308 S HN 0.929 nan 8.310 nan 0.000 0.440 309 A N 1.318 124.241 122.820 0.172 0.000 1.903 309 A HA -0.160 4.161 4.320 0.002 0.000 0.219 309 A C 2.161 179.917 177.584 0.287 0.000 1.191 309 A CA 1.830 53.989 52.037 0.203 0.000 0.638 309 A CB -0.862 18.242 19.000 0.174 0.000 0.823 309 A HN 0.423 nan 8.150 nan 0.000 0.451 310 L N -0.010 121.395 121.223 0.303 0.000 1.994 310 L HA -0.157 4.185 4.340 0.002 0.000 0.208 310 L C 2.417 179.440 176.870 0.255 0.000 1.071 310 L CA 2.782 57.813 54.840 0.319 0.000 0.745 310 L CB -0.552 41.593 42.059 0.143 0.000 0.892 310 L HN 0.512 nan 8.230 nan 0.000 0.431 311 K N -0.508 119.987 120.400 0.159 0.000 2.009 311 K HA -0.218 4.104 4.320 0.002 0.000 0.210 311 K C 1.972 178.649 176.600 0.129 0.000 1.049 311 K CA 1.642 57.992 56.287 0.105 0.000 0.929 311 K CB -0.376 32.170 32.500 0.077 0.000 0.714 311 K HN 0.425 nan 8.250 nan 0.000 0.440 312 A N 1.039 123.958 122.820 0.165 0.000 1.883 312 A HA -0.213 4.109 4.320 0.002 0.000 0.217 312 A C 1.927 179.656 177.584 0.243 0.000 1.186 312 A CA 1.652 53.791 52.037 0.170 0.000 0.624 312 A CB -1.219 17.881 19.000 0.166 0.000 0.822 312 A HN 0.757 nan 8.150 nan 0.000 0.444 313 W N 0.037 121.395 121.300 0.096 0.000 2.311 313 W HA -0.014 4.647 4.660 0.002 0.000 0.326 313 W C 1.784 178.353 176.519 0.083 0.000 1.239 313 W CA 2.570 59.988 57.345 0.121 0.000 1.258 313 W CB -0.891 28.674 29.460 0.175 0.000 1.165 313 W HN 0.863 nan 8.180 nan 0.000 0.466 314 G N -0.818 107.947 108.800 -0.058 0.000 2.189 314 G HA2 -0.127 3.834 3.960 0.002 0.000 0.267 314 G HA3 -0.127 3.834 3.960 0.002 0.000 0.267 314 G C 1.290 175.793 174.900 -0.661 0.000 0.975 314 G CA 1.269 46.200 45.100 -0.282 0.000 0.644 314 G HN 1.658 nan 8.290 nan 0.000 0.537 315 G N -1.350 106.517 108.800 -1.554 0.000 2.149 315 G HA2 -0.167 3.795 3.960 0.002 0.000 0.235 315 G HA3 -0.167 3.795 3.960 0.002 0.000 0.235 315 G C -0.014 174.405 174.900 -0.802 0.000 1.018 315 G CA 1.027 45.113 45.100 -1.691 0.000 0.728 315 G HN 1.143 nan 8.290 nan 0.000 0.508 316 K N -0.647 119.426 120.400 -0.546 0.000 2.397 316 K HA 0.493 4.814 4.320 0.002 0.000 0.253 316 K C 0.638 177.360 176.600 0.203 0.000 0.932 316 K CA -1.066 55.160 56.287 -0.102 0.000 0.795 316 K CB 1.658 34.115 32.500 -0.071 0.000 1.159 316 K HN -0.036 nan 8.250 nan 0.000 0.424 317 K N 1.246 121.733 120.400 0.146 0.000 2.360 317 K HA -0.134 4.187 4.320 0.002 0.000 0.201 317 K C 0.632 177.373 176.600 0.235 0.000 1.046 317 K CA 1.207 57.632 56.287 0.230 0.000 0.945 317 K CB 0.046 32.575 32.500 0.049 0.000 0.750 317 K HN 0.481 nan 8.250 nan 0.000 0.464 318 E N 0.219 120.512 120.200 0.156 0.000 2.511 318 E HA -0.011 4.340 4.350 0.002 0.000 0.196 318 E C 0.246 176.940 176.600 0.155 0.000 1.066 318 E CA 0.465 56.941 56.400 0.127 0.000 0.871 318 E CB 0.023 29.769 29.700 0.076 0.000 0.863 318 E HN 0.231 nan 8.360 nan 0.000 0.520 319 N N 0.033 118.873 118.700 0.233 0.000 2.235 319 N HA 0.072 4.813 4.740 0.002 0.000 0.231 319 N C 0.952 176.637 175.510 0.291 0.000 1.177 319 N CA -0.071 53.126 53.050 0.246 0.000 0.874 319 N CB 0.598 39.238 38.487 0.256 0.000 1.097 319 N HN 0.119 nan 8.380 nan 0.000 0.518 320 L N 1.536 122.934 121.223 0.292 0.000 1.970 320 L HA -0.122 4.219 4.340 0.002 0.000 0.212 320 L C 1.946 178.878 176.870 0.104 0.000 1.071 320 L CA 1.955 56.916 54.840 0.201 0.000 0.751 320 L CB -0.152 42.033 42.059 0.210 0.000 0.889 320 L HN -0.129 nan 8.230 nan 0.000 0.432 321 K N -0.011 120.451 120.400 0.103 0.000 2.057 321 K HA -0.040 4.281 4.320 0.002 0.000 0.207 321 K C 2.137 178.785 176.600 0.079 0.000 1.049 321 K CA 1.425 57.756 56.287 0.073 0.000 0.931 321 K CB -0.884 31.657 32.500 0.068 0.000 0.714 321 K HN 0.515 nan 8.250 nan 0.000 0.440 322 A N 1.536 124.416 122.820 0.100 0.000 1.877 322 A HA -0.088 4.233 4.320 0.002 0.000 0.216 322 A C 2.447 180.098 177.584 0.112 0.000 1.186 322 A CA 2.155 54.252 52.037 0.099 0.000 0.620 322 A CB -0.665 18.399 19.000 0.106 0.000 0.822 322 A HN 0.300 nan 8.150 nan 0.000 0.443 323 A N -0.714 122.191 122.820 0.142 0.000 1.902 323 A HA -0.218 4.104 4.320 0.002 0.000 0.217 323 A C 2.119 179.769 177.584 0.109 0.000 1.181 323 A CA 1.651 53.780 52.037 0.153 0.000 0.623 323 A CB -0.610 18.512 19.000 0.205 0.000 0.818 323 A HN 0.657 nan 8.150 nan 0.000 0.443 324 Q N -1.124 118.718 119.800 0.070 0.000 2.170 324 Q HA -0.220 4.122 4.340 0.002 0.000 0.203 324 Q C 2.055 178.121 176.000 0.111 0.000 0.976 324 Q CA 1.494 57.345 55.803 0.080 0.000 0.858 324 Q CB -0.135 28.622 28.738 0.032 0.000 0.907 324 Q HN 0.725 nan 8.270 nan 0.000 0.433 325 E N 1.084 121.331 120.200 0.079 0.000 2.051 325 E HA -0.199 4.152 4.350 0.002 0.000 0.192 325 E C 1.792 178.424 176.600 0.054 0.000 0.991 325 E CA 1.202 57.634 56.400 0.054 0.000 0.799 325 E CB 0.081 29.811 29.700 0.049 0.000 0.748 325 E HN 0.210 nan 8.360 nan 0.000 0.449 326 E N -0.324 119.926 120.200 0.084 0.000 2.058 326 E HA -0.228 4.124 4.350 0.002 0.000 0.194 326 E C 2.068 178.726 176.600 0.097 0.000 0.997 326 E CA 1.360 57.812 56.400 0.086 0.000 0.801 326 E CB -0.766 29.000 29.700 0.110 0.000 0.746 326 E HN 0.448 nan 8.360 nan 0.000 0.450 327 Y N 1.813 122.117 120.300 0.006 0.000 2.128 327 Y HA -0.213 4.338 4.550 0.002 0.000 0.284 327 Y C 2.298 178.189 175.900 -0.014 0.000 1.154 327 Y CA 1.131 59.225 58.100 -0.010 0.000 1.149 327 Y CB -0.562 37.873 38.460 -0.042 0.000 0.976 327 Y HN -0.191 nan 8.280 nan 0.000 0.505 328 V N 1.174 120.945 119.914 -0.239 0.000 2.469 328 V HA -0.326 3.795 4.120 0.002 0.000 0.251 328 V C 2.317 178.279 176.094 -0.220 0.000 1.064 328 V CA 2.347 64.457 62.300 -0.317 0.000 1.066 328 V CB -0.594 31.154 31.823 -0.125 0.000 0.667 328 V HN 0.390 nan 8.190 nan 0.000 0.461 329 K N -0.602 119.729 120.400 -0.115 0.000 2.217 329 K HA -0.074 4.247 4.320 0.002 0.000 0.202 329 K C 2.316 178.858 176.600 -0.097 0.000 1.051 329 K CA 0.679 56.924 56.287 -0.070 0.000 0.952 329 K CB -0.085 32.407 32.500 -0.013 0.000 0.736 329 K HN 0.283 nan 8.250 nan 0.000 0.453 330 R N 0.229 120.652 120.500 -0.128 0.000 2.161 330 R HA 0.104 4.445 4.340 0.002 0.000 0.213 330 R C 2.076 178.226 176.300 -0.251 0.000 1.055 330 R CA 0.846 56.857 56.100 -0.147 0.000 0.996 330 R CB -0.714 29.554 30.300 -0.053 0.000 0.901 330 R HN 0.151 nan 8.270 nan 0.000 0.456 331 A N 1.236 123.864 122.820 -0.321 0.000 1.873 331 A HA -0.076 4.246 4.320 0.002 0.000 0.215 331 A C 2.292 179.752 177.584 -0.207 0.000 1.186 331 A CA 1.075 52.931 52.037 -0.301 0.000 0.616 331 A CB -0.599 18.135 19.000 -0.443 0.000 0.823 331 A HN 0.176 nan 8.150 nan 0.000 0.442 332 L N -0.779 120.341 121.223 -0.171 0.000 2.046 332 L HA -0.178 4.163 4.340 0.002 0.000 0.208 332 L C 3.107 179.918 176.870 -0.098 0.000 1.077 332 L CA 0.989 55.772 54.840 -0.096 0.000 0.747 332 L CB -0.545 41.478 42.059 -0.060 0.000 0.896 332 L HN 0.449 nan 8.230 nan 0.000 0.432 333 A N 0.285 123.015 122.820 -0.149 0.000 1.877 333 A HA -0.209 4.113 4.320 0.002 0.000 0.216 333 A C 2.054 179.350 177.584 -0.480 0.000 1.186 333 A CA 1.893 53.780 52.037 -0.249 0.000 0.620 333 A CB -0.570 18.250 19.000 -0.301 0.000 0.822 333 A HN 0.444 nan 8.150 nan 0.000 0.443 334 N N -0.199 118.196 118.700 -0.508 0.000 2.331 334 N HA -0.097 4.644 4.740 0.002 0.000 0.180 334 N C 1.951 177.246 175.510 -0.358 0.000 1.019 334 N CA 1.275 53.923 53.050 -0.669 0.000 0.881 334 N CB -0.254 37.431 38.487 -1.338 0.000 0.972 334 N HN 0.505 nan 8.380 nan 0.000 0.435 335 S N 0.924 116.535 115.700 -0.147 0.000 2.368 335 S HA 0.041 4.512 4.470 0.002 0.000 0.224 335 S C 2.002 176.630 174.600 0.048 0.000 1.029 335 S CA 0.559 58.804 58.200 0.075 0.000 0.988 335 S CB -0.075 63.157 63.200 0.053 0.000 0.838 335 S HN 0.201 nan 8.310 nan 0.000 0.462 336 L N 0.990 122.217 121.223 0.008 0.000 2.109 336 L HA 0.024 4.365 4.340 0.002 0.000 0.207 336 L C 2.974 179.885 176.870 0.069 0.000 1.086 336 L CA 1.021 55.899 54.840 0.065 0.000 0.760 336 L CB -0.702 41.441 42.059 0.141 0.000 0.910 336 L HN 0.402 nan 8.230 nan 0.000 0.437 337 A N 0.289 123.097 122.820 -0.021 0.000 1.883 337 A HA -0.279 4.042 4.320 0.002 0.000 0.217 337 A C 2.330 179.948 177.584 0.057 0.000 1.186 337 A CA 1.829 53.857 52.037 -0.014 0.000 0.624 337 A CB -1.269 17.612 19.000 -0.198 0.000 0.822 337 A HN 0.710 nan 8.150 nan 0.000 0.444 338 C N -1.521 117.835 119.300 0.093 0.000 2.525 338 C HA 0.212 4.673 4.460 0.002 0.000 0.279 338 C C 1.678 176.730 174.990 0.102 0.000 1.437 338 C CA 0.563 59.665 59.018 0.140 0.000 1.704 338 C CB -1.804 26.058 27.740 0.204 0.000 1.672 338 C HN 0.627 nan 8.230 nan 0.000 0.582 339 Q N 0.025 119.876 119.800 0.084 0.000 2.185 339 Q HA 0.280 4.621 4.340 0.002 0.000 0.234 339 Q C 1.540 177.579 176.000 0.065 0.000 0.819 339 Q CA 0.480 56.324 55.803 0.068 0.000 0.961 339 Q CB 0.812 29.586 28.738 0.059 0.000 1.140 339 Q HN 0.722 nan 8.270 nan 0.000 0.492 340 G N 2.274 111.120 108.800 0.076 0.000 2.160 340 G HA2 -0.303 3.658 3.960 0.002 0.000 0.251 340 G HA3 -0.303 3.658 3.960 0.002 0.000 0.251 340 G C 0.272 175.215 174.900 0.071 0.000 1.008 340 G CA 0.490 45.634 45.100 0.072 0.000 0.724 340 G HN 0.271 nan 8.290 nan 0.000 0.514 341 K N -0.645 119.808 120.400 0.088 0.000 2.699 341 K HA 0.319 4.640 4.320 0.002 0.000 0.210 341 K C -0.248 176.423 176.600 0.120 0.000 1.076 341 K CA -0.591 55.742 56.287 0.077 0.000 1.109 341 K CB 0.781 33.317 32.500 0.060 0.000 0.862 341 K HN 0.344 nan 8.250 nan 0.000 0.470 342 Y N 2.022 122.314 120.300 -0.014 0.000 2.330 342 Y HA 0.201 4.752 4.550 0.002 0.000 0.336 342 Y C -0.319 175.564 175.900 -0.028 0.000 1.036 342 Y CA -0.788 57.297 58.100 -0.026 0.000 1.125 342 Y CB 1.279 39.717 38.460 -0.037 0.000 1.194 342 Y HN 0.058 nan 8.280 nan 0.000 0.469 343 T N 4.861 119.018 114.554 -0.663 0.000 2.930 343 T HA 0.417 4.768 4.350 0.002 0.000 0.313 343 T C -2.948 171.330 174.700 -0.703 0.000 1.019 343 T CA -2.381 59.410 62.100 -0.515 0.000 1.004 343 T CB 1.139 69.857 68.868 -0.249 0.000 0.987 343 T HN 0.404 nan 8.240 nan 0.000 0.456 344 P HA 0.057 nan 4.420 nan 0.000 0.252 344 P C 1.052 178.225 177.300 -0.211 0.000 1.183 344 P CA 0.101 62.971 63.100 -0.382 0.000 0.973 344 P CB 0.298 31.900 31.700 -0.164 0.000 0.990 345 S N 2.956 118.560 115.700 -0.161 0.000 2.311 345 S HA 0.119 4.590 4.470 0.002 0.000 0.209 345 S C 1.411 175.980 174.600 -0.051 0.000 1.029 345 S CA 1.077 59.221 58.200 -0.093 0.000 0.968 345 S CB -0.667 62.493 63.200 -0.068 0.000 0.946 345 S HN 0.414 nan 8.310 nan 0.000 0.450 346 G N -0.109 108.675 108.800 -0.028 0.000 4.553 346 G HA2 0.115 4.076 3.960 0.002 0.000 0.222 346 G HA3 0.115 4.076 3.960 0.002 0.000 0.222 346 G C 0.008 174.910 174.900 0.003 0.000 0.795 346 G CA 0.073 45.167 45.100 -0.010 0.000 1.181 346 G HN 0.461 nan 8.290 nan 0.000 0.766 347 Q N 0.252 120.058 119.800 0.009 0.000 2.141 347 Q HA 0.596 4.937 4.340 0.002 0.000 0.248 347 Q C 1.807 177.826 176.000 0.031 0.000 0.834 347 Q CA 0.579 56.393 55.803 0.018 0.000 1.096 347 Q CB 0.404 29.151 28.738 0.016 0.000 1.189 347 Q HN 0.382 nan 8.270 nan 0.000 0.471 348 A N -0.086 122.757 122.820 0.038 0.000 2.067 348 A HA 0.413 4.734 4.320 0.002 0.000 0.217 348 A C 1.111 178.719 177.584 0.041 0.000 1.156 348 A CA 1.102 53.170 52.037 0.051 0.000 0.683 348 A CB -0.333 18.707 19.000 0.066 0.000 0.808 348 A HN 0.570 nan 8.150 nan 0.000 0.455 349 G N -2.849 105.972 108.800 0.034 0.000 2.756 349 G HA2 0.244 4.205 3.960 0.002 0.000 0.678 349 G HA3 0.244 4.205 3.960 0.002 0.000 0.678 349 G C 0.668 175.586 174.900 0.031 0.000 1.349 349 G CA -0.106 45.014 45.100 0.033 0.000 0.847 349 G HN 1.318 nan 8.290 nan 0.000 0.548 350 A N -0.604 122.234 122.820 0.030 0.000 2.030 350 A HA 0.621 4.942 4.320 0.002 0.000 0.215 350 A C 2.662 180.264 177.584 0.031 0.000 1.164 350 A CA 1.991 54.044 52.037 0.028 0.000 0.697 350 A CB -0.441 18.573 19.000 0.024 0.000 0.827 350 A HN 2.419 nan 8.150 nan 0.000 0.457 351 A N -0.525 122.316 122.820 0.035 0.000 2.168 351 A HA 0.379 4.701 4.320 0.002 0.000 0.215 351 A C 1.960 179.566 177.584 0.036 0.000 1.152 351 A CA 1.408 53.467 52.037 0.038 0.000 0.716 351 A CB -0.405 18.623 19.000 0.046 0.000 0.794 351 A HN 0.916 nan 8.150 nan 0.000 0.465 352 A N -1.505 121.335 122.820 0.034 0.000 2.303 352 A HA 0.310 4.631 4.320 0.002 0.000 0.217 352 A C 1.995 179.596 177.584 0.027 0.000 1.205 352 A CA 1.047 53.101 52.037 0.028 0.000 0.875 352 A CB -0.280 18.737 19.000 0.029 0.000 0.910 352 A HN 0.428 nan 8.150 nan 0.000 0.501 353 S N 0.506 116.225 115.700 0.031 0.000 2.458 353 S HA -0.015 4.457 4.470 0.002 0.000 0.223 353 S C 0.747 175.367 174.600 0.033 0.000 1.019 353 S CA 0.366 58.586 58.200 0.033 0.000 0.937 353 S CB -0.210 63.008 63.200 0.030 0.000 0.788 353 S HN 0.708 nan 8.310 nan 0.000 0.511 354 E N 2.238 122.458 120.200 0.034 0.000 2.200 354 E HA 0.424 4.775 4.350 0.002 0.000 0.283 354 E C -0.211 176.419 176.600 0.050 0.000 1.015 354 E CA -0.589 55.835 56.400 0.041 0.000 0.819 354 E CB 1.144 30.868 29.700 0.040 0.000 1.081 354 E HN 0.309 nan 8.360 nan 0.000 0.397 355 S N 3.191 118.931 115.700 0.067 0.000 2.579 355 S HA 0.112 4.583 4.470 0.002 0.000 0.275 355 S C 0.169 174.837 174.600 0.114 0.000 1.345 355 S CA -0.664 57.592 58.200 0.094 0.000 1.031 355 S CB 0.304 63.584 63.200 0.134 0.000 0.892 355 S HN 0.504 nan 8.310 nan 0.000 0.529 356 L N 2.507 123.794 121.223 0.106 0.000 2.825 356 L HA 0.438 4.779 4.340 0.002 0.000 0.236 356 L C -0.265 176.665 176.870 0.100 0.000 1.301 356 L CA -0.303 54.587 54.840 0.083 0.000 0.977 356 L CB -0.496 41.584 42.059 0.035 0.000 1.300 356 L HN 0.691 nan 8.230 nan 0.000 0.486 357 F N 2.331 122.266 119.950 -0.025 0.000 2.484 357 F HA 0.477 5.005 4.527 0.002 0.000 0.360 357 F C 0.257 175.968 175.800 -0.147 0.000 1.101 357 F CA -0.326 57.584 58.000 -0.150 0.000 1.251 357 F CB 0.453 39.185 39.000 -0.446 0.000 1.132 357 F HN 0.117 nan 8.300 nan 0.000 0.570 358 I N 5.336 125.302 120.570 -1.006 0.000 2.542 358 I HA 0.099 4.270 4.170 0.002 0.000 0.278 358 I C -0.396 175.077 176.117 -1.074 0.000 1.069 358 I CA -0.610 60.215 61.300 -0.792 0.000 1.100 358 I CB 1.198 38.974 38.000 -0.374 0.000 1.204 358 I HN 0.419 nan 8.210 nan 0.000 0.470 359 S N 3.892 118.879 115.700 -1.188 0.000 2.887 359 S HA -0.087 4.384 4.470 0.002 0.000 0.337 359 S C 1.039 175.445 174.600 -0.323 0.000 1.209 359 S CA 0.144 57.948 58.200 -0.659 0.000 1.186 359 S CB -0.361 62.716 63.200 -0.205 0.000 0.925 359 S HN 0.784 nan 8.310 nan 0.000 0.522 360 N N 1.425 120.058 118.700 -0.111 0.000 2.230 360 N HA 0.011 4.752 4.740 0.002 0.000 0.202 360 N C 0.522 176.059 175.510 0.045 0.000 1.119 360 N CA -0.138 52.912 53.050 0.000 0.000 0.851 360 N CB -0.010 38.419 38.487 -0.096 0.000 0.990 360 N HN 0.617 nan 8.380 nan 0.000 0.497 361 H N -0.113 119.051 119.070 0.156 0.000 2.556 361 H HA 0.271 4.829 4.556 0.002 0.000 0.268 361 H C 1.135 176.528 175.328 0.109 0.000 0.996 361 H CA 0.635 56.759 56.048 0.127 0.000 1.157 361 H CB 0.190 29.998 29.762 0.077 0.000 1.355 361 H HN 0.497 nan 8.280 nan 0.000 0.597 362 A N 0.084 123.009 122.820 0.175 0.000 2.235 362 A HA 0.070 4.392 4.320 0.002 0.000 0.208 362 A C 0.062 177.506 177.584 -0.233 0.000 1.172 362 A CA 0.202 52.218 52.037 -0.036 0.000 0.786 362 A CB -0.309 18.614 19.000 -0.127 0.000 0.804 362 A HN 0.169 nan 8.150 nan 0.000 0.479 363 Y N 0.000 120.350 120.300 0.083 0.000 2.660 363 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 363 Y CA 0.000 58.147 58.100 0.079 0.000 1.940 363 Y CB 0.000 38.497 38.460 0.061 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758