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 3b8d_1_C 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 GIVPIVQPEI 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 0.000 177.239 177.300 -0.102 0.000 1.155 1 P CA 0.000 63.104 63.100 0.006 0.000 0.800 1 P CB 0.000 31.709 31.700 0.014 0.000 0.726 2 H N -0.621 118.438 119.070 -0.020 0.000 2.930 2 H HA 0.599 5.155 4.556 0.000 0.000 0.371 2 H C -0.853 174.404 175.328 -0.118 0.000 1.169 2 H CA -0.529 55.479 56.048 -0.067 0.000 1.157 2 H CB 2.463 32.193 29.762 -0.053 0.000 1.789 2 H HN 0.469 nan 8.280 nan 0.000 0.547 3 S N 2.182 117.820 115.700 -0.103 0.000 2.525 3 S HA 0.396 4.866 4.470 0.000 0.000 0.290 3 S C -0.391 173.997 174.600 -0.353 0.000 1.152 3 S CA -0.691 57.398 58.200 -0.184 0.000 1.072 3 S CB 1.613 64.723 63.200 -0.150 0.000 1.027 3 S HN 0.630 nan 8.310 nan 0.000 0.500 4 H N 2.469 121.478 119.070 -0.101 0.000 2.651 4 H HA 0.313 4.869 4.556 0.000 0.000 0.252 4 H C -2.421 172.849 175.328 -0.098 0.000 1.365 4 H CA -1.213 54.790 56.048 -0.075 0.000 1.539 4 H CB 0.668 30.392 29.762 -0.063 0.000 1.621 4 H HN 0.655 nan 8.280 nan 0.000 0.526 5 P HA -0.024 nan 4.420 nan 0.000 0.259 5 P C 0.833 178.132 177.300 -0.002 0.000 1.163 5 P CA 0.106 63.191 63.100 -0.025 0.000 0.760 5 P CB 0.890 32.570 31.700 -0.033 0.000 0.762 6 A N 4.288 127.109 122.820 0.002 0.000 2.016 6 A HA 0.117 4.437 4.320 0.000 0.000 0.217 6 A C 1.067 178.648 177.584 -0.005 0.000 1.162 6 A CA 0.777 52.825 52.037 0.019 0.000 0.662 6 A CB -0.148 18.886 19.000 0.056 0.000 0.812 6 A HN 0.570 nan 8.150 nan 0.000 0.450 7 L N -0.640 120.563 121.223 -0.033 0.000 2.371 7 L HA 0.440 4.781 4.340 0.000 0.000 0.262 7 L C 0.114 176.930 176.870 -0.090 0.000 1.006 7 L CA -0.879 53.919 54.840 -0.070 0.000 0.818 7 L CB 2.346 44.332 42.059 -0.122 0.000 1.354 7 L HN 0.187 nan 8.230 nan 0.000 0.415 8 T N -2.937 111.564 114.554 -0.088 0.000 2.881 8 T HA 0.365 4.715 4.350 0.000 0.000 0.278 8 T C -2.157 172.473 174.700 -0.117 0.000 0.982 8 T CA -1.884 60.167 62.100 -0.082 0.000 0.989 8 T CB 1.535 70.370 68.868 -0.054 0.000 1.058 8 T HN 0.306 nan 8.240 nan 0.000 0.529 9 P HA -0.063 nan 4.420 nan 0.000 0.218 9 P C 1.068 178.309 177.300 -0.098 0.000 1.148 9 P CA 1.019 64.057 63.100 -0.103 0.000 0.822 9 P CB 0.040 31.701 31.700 -0.064 0.000 0.784 10 E N -0.807 119.350 120.200 -0.073 0.000 2.152 10 E HA -0.136 4.214 4.350 0.000 0.000 0.192 10 E C 2.148 178.711 176.600 -0.061 0.000 0.983 10 E CA 0.920 57.287 56.400 -0.055 0.000 0.818 10 E CB -0.524 29.154 29.700 -0.037 0.000 0.758 10 E HN 0.374 nan 8.360 nan 0.000 0.467 11 Q N 0.404 120.155 119.800 -0.082 0.000 2.083 11 Q HA -0.066 4.274 4.340 0.000 0.000 0.198 11 Q C 1.893 177.823 176.000 -0.117 0.000 0.969 11 Q CA 1.000 56.756 55.803 -0.078 0.000 0.838 11 Q CB 0.025 28.717 28.738 -0.077 0.000 0.900 11 Q HN 0.157 nan 8.270 nan 0.000 0.436 12 K N 0.900 121.146 120.400 -0.256 0.000 2.057 12 K HA -0.179 4.142 4.320 0.000 0.000 0.207 12 K C 2.061 178.596 176.600 -0.108 0.000 1.049 12 K CA 1.115 57.103 56.287 -0.498 0.000 0.931 12 K CB -0.104 31.854 32.500 -0.903 0.000 0.714 12 K HN 0.023 nan 8.250 nan 0.000 0.440 13 K N 1.558 121.917 120.400 -0.068 0.000 2.032 13 K HA -0.241 4.079 4.320 0.000 0.000 0.209 13 K C 2.164 178.785 176.600 0.034 0.000 1.048 13 K CA 1.746 58.034 56.287 0.003 0.000 0.927 13 K CB 0.020 32.508 32.500 -0.021 0.000 0.712 13 K HN 0.152 nan 8.250 nan 0.000 0.441 14 E N 0.480 120.693 120.200 0.022 0.000 2.051 14 E HA -0.211 4.139 4.350 0.000 0.000 0.192 14 E C 2.079 178.727 176.600 0.080 0.000 0.991 14 E CA 1.246 57.669 56.400 0.040 0.000 0.799 14 E CB -0.060 29.656 29.700 0.027 0.000 0.748 14 E HN 0.315 nan 8.360 nan 0.000 0.449 15 L N 0.252 121.543 121.223 0.114 0.000 2.017 15 L HA -0.181 4.159 4.340 0.000 0.000 0.208 15 L C 2.826 179.818 176.870 0.203 0.000 1.073 15 L CA 1.275 56.217 54.840 0.170 0.000 0.745 15 L CB -0.537 41.670 42.059 0.248 0.000 0.894 15 L HN 0.168 nan 8.230 nan 0.000 0.432 16 S N -0.439 115.424 115.700 0.272 0.000 2.370 16 S HA -0.208 4.262 4.470 0.000 0.000 0.226 16 S C 1.634 176.355 174.600 0.201 0.000 1.033 16 S CA 1.637 59.993 58.200 0.260 0.000 1.011 16 S CB -0.240 63.094 63.200 0.224 0.000 0.852 16 S HN 0.401 nan 8.310 nan 0.000 0.457 17 D N 1.260 121.711 120.400 0.085 0.000 2.097 17 D HA -0.069 4.571 4.640 0.000 0.000 0.195 17 D C 1.937 178.297 176.300 0.099 0.000 0.989 17 D CA 1.275 55.303 54.000 0.046 0.000 0.827 17 D CB -0.502 40.311 40.800 0.020 0.000 0.966 17 D HN 0.457 nan 8.370 nan 0.000 0.456 18 I N 1.381 122.009 120.570 0.096 0.000 2.127 18 I HA -0.290 3.880 4.170 0.000 0.000 0.241 18 I C 2.572 178.726 176.117 0.061 0.000 1.075 18 I CA 1.246 62.596 61.300 0.083 0.000 1.334 18 I CB -0.375 37.682 38.000 0.095 0.000 1.040 18 I HN -0.076 nan 8.210 nan 0.000 0.405 19 A N 0.305 123.171 122.820 0.077 0.000 1.908 19 A HA -0.276 4.044 4.320 0.000 0.000 0.218 19 A C 2.072 179.627 177.584 -0.048 0.000 1.181 19 A CA 2.043 54.073 52.037 -0.012 0.000 0.627 19 A CB -1.083 17.913 19.000 -0.007 0.000 0.818 19 A HN 0.462 nan 8.150 nan 0.000 0.445 20 H N -0.825 118.219 119.070 -0.043 0.000 2.423 20 H HA 0.027 4.584 4.556 0.000 0.000 0.297 20 H C 2.295 177.594 175.328 -0.049 0.000 1.075 20 H CA 1.484 57.507 56.048 -0.041 0.000 1.342 20 H CB -0.052 29.699 29.762 -0.018 0.000 1.395 20 H HN 0.454 nan 8.280 nan 0.000 0.530 21 R N 0.007 120.549 120.500 0.070 0.000 2.066 21 R HA -0.056 4.284 4.340 0.000 0.000 0.232 21 R C 2.142 178.417 176.300 -0.042 0.000 1.131 21 R CA 1.461 57.573 56.100 0.019 0.000 0.955 21 R CB -0.229 30.086 30.300 0.026 0.000 0.851 21 R HN 0.307 nan 8.270 nan 0.000 0.432 22 I N 0.819 121.332 120.570 -0.094 0.000 2.208 22 I HA -0.200 3.970 4.170 0.000 0.000 0.245 22 I C 1.769 177.758 176.117 -0.214 0.000 1.097 22 I CA 1.225 62.412 61.300 -0.188 0.000 1.363 22 I CB -0.221 37.572 38.000 -0.345 0.000 1.051 22 I HN 0.073 nan 8.210 nan 0.000 0.413 23 V N -1.273 118.523 119.914 -0.196 0.000 3.099 23 V HA 0.562 4.682 4.120 0.000 0.000 0.356 23 V C 0.821 176.843 176.094 -0.121 0.000 1.364 23 V CA -0.782 61.403 62.300 -0.193 0.000 1.229 23 V CB -1.085 30.611 31.823 -0.212 0.000 1.227 23 V HN 0.182 nan 8.190 nan 0.000 0.493 24 A N 1.489 124.260 122.820 -0.082 0.000 2.466 24 A HA 0.518 4.839 4.320 0.000 0.000 0.238 24 A C -2.040 175.524 177.584 -0.033 0.000 1.074 24 A CA -0.900 51.116 52.037 -0.035 0.000 0.774 24 A CB -0.583 18.409 19.000 -0.014 0.000 1.015 24 A HN 0.499 nan 8.150 nan 0.000 0.498 25 P HA 0.178 nan 4.420 nan 0.000 0.258 25 P C 1.010 178.315 177.300 0.008 0.000 1.172 25 P CA 2.147 65.249 63.100 0.003 0.000 0.762 25 P CB 0.338 32.046 31.700 0.012 0.000 0.764 26 G N 2.271 111.084 108.800 0.021 0.000 2.213 26 G HA2 -0.216 3.744 3.960 0.000 0.000 0.236 26 G HA3 -0.216 3.744 3.960 0.000 0.000 0.236 26 G C -0.028 174.897 174.900 0.042 0.000 0.991 26 G CA -0.248 44.876 45.100 0.040 0.000 0.629 26 G HN 0.535 nan 8.290 nan 0.000 0.517 27 K N 0.313 120.700 120.400 -0.021 0.000 2.156 27 K HA 0.687 5.007 4.320 0.000 0.000 0.250 27 K C 0.433 176.840 176.600 -0.321 0.000 0.955 27 K CA -0.250 55.977 56.287 -0.099 0.000 0.855 27 K CB 2.199 34.638 32.500 -0.102 0.000 1.101 27 K HN 0.388 nan 8.250 nan 0.000 0.434 28 G N 1.107 109.527 108.800 -0.633 0.000 2.975 28 G HA2 0.665 4.625 3.960 0.000 0.000 0.291 28 G HA3 0.665 4.625 3.960 0.000 0.000 0.291 28 G C -1.195 173.174 174.900 -0.885 0.000 1.334 28 G CA -0.812 43.455 45.100 -1.388 0.000 0.843 28 G HN 0.452 nan 8.290 nan 0.000 0.548 29 I N 0.190 120.245 120.570 -0.858 0.000 2.569 29 I HA 0.400 4.570 4.170 0.000 0.000 0.296 29 I C -1.105 174.976 176.117 -0.060 0.000 1.028 29 I CA -0.866 60.248 61.300 -0.310 0.000 1.082 29 I CB 2.228 40.096 38.000 -0.220 0.000 1.264 29 I HN 0.314 nan 8.210 nan 0.000 0.429 30 L N 5.884 127.143 121.223 0.060 0.000 2.272 30 L HA 0.688 5.028 4.340 0.000 0.000 0.289 30 L C -0.103 176.811 176.870 0.074 0.000 1.032 30 L CA -0.222 54.692 54.840 0.124 0.000 0.810 30 L CB 1.025 43.146 42.059 0.104 0.000 1.205 30 L HN 0.675 nan 8.230 nan 0.000 0.422 31 A N 4.937 127.812 122.820 0.090 0.000 2.478 31 A HA 0.733 5.053 4.320 0.000 0.000 0.327 31 A C 0.423 178.009 177.584 0.003 0.000 1.431 31 A CA 0.110 52.185 52.037 0.063 0.000 1.014 31 A CB 0.056 19.116 19.000 0.100 0.000 1.143 31 A HN 1.154 nan 8.150 nan 0.000 0.532 32 A N 2.908 125.694 122.820 -0.056 0.000 2.749 32 A HA 0.385 4.705 4.320 0.000 0.000 0.299 32 A C 0.384 177.914 177.584 -0.090 0.000 1.105 32 A CA 0.100 52.060 52.037 -0.128 0.000 0.987 32 A CB -0.029 18.816 19.000 -0.258 0.000 1.180 32 A HN 0.708 nan 8.150 nan 0.000 0.528 33 D N -0.351 120.030 120.400 -0.032 0.000 2.460 33 D HA 0.089 4.729 4.640 0.000 0.000 0.229 33 D C -0.512 175.750 176.300 -0.064 0.000 1.170 33 D CA -0.153 53.863 54.000 0.026 0.000 0.827 33 D CB 0.024 40.863 40.800 0.065 0.000 0.973 33 D HN 0.249 nan 8.370 nan 0.000 0.496 34 E N 1.186 121.317 120.200 -0.116 0.000 2.417 34 E HA 0.100 4.450 4.350 0.000 0.000 0.261 34 E C 0.596 176.927 176.600 -0.448 0.000 1.000 34 E CA -0.070 56.211 56.400 -0.198 0.000 0.919 34 E CB 0.675 30.320 29.700 -0.091 0.000 0.955 34 E HN 0.293 nan 8.360 nan 0.000 0.455 35 S N 1.690 117.004 115.700 -0.643 0.000 2.596 35 S HA 0.015 4.485 4.470 0.000 0.000 0.260 35 S C 1.064 175.392 174.600 -0.453 0.000 1.336 35 S CA -0.178 57.413 58.200 -1.015 0.000 0.993 35 S CB 0.807 63.601 63.200 -0.676 0.000 0.923 35 S HN 0.530 nan 8.310 nan 0.000 0.567 36 T N 1.248 115.625 114.554 -0.295 0.000 2.737 36 T HA -0.064 4.287 4.350 0.000 0.000 0.269 36 T C 1.932 176.603 174.700 -0.048 0.000 1.040 36 T CA 1.654 63.719 62.100 -0.058 0.000 1.142 36 T CB -1.124 67.775 68.868 0.052 0.000 0.861 36 T HN 0.856 nan 8.240 nan 0.000 0.456 37 G N 1.092 109.846 108.800 -0.078 0.000 2.404 37 G HA2 -0.123 3.837 3.960 0.000 0.000 0.213 37 G HA3 -0.123 3.837 3.960 0.000 0.000 0.213 37 G C 1.878 176.747 174.900 -0.051 0.000 1.189 37 G CA 0.794 45.865 45.100 -0.048 0.000 0.796 37 G HN 0.511 nan 8.290 nan 0.000 0.532 38 S N 0.739 116.387 115.700 -0.088 0.000 2.353 38 S HA -0.172 4.298 4.470 0.000 0.000 0.222 38 S C 2.224 176.805 174.600 -0.030 0.000 1.035 38 S CA 1.256 59.416 58.200 -0.067 0.000 1.025 38 S CB -0.307 62.832 63.200 -0.101 0.000 0.902 38 S HN 0.258 nan 8.310 nan 0.000 0.440 39 I N 2.059 122.609 120.570 -0.033 0.000 2.361 39 I HA -0.146 4.024 4.170 0.000 0.000 0.251 39 I C 2.262 178.410 176.117 0.050 0.000 1.133 39 I CA 0.921 62.242 61.300 0.035 0.000 1.413 39 I CB -0.745 37.286 38.000 0.052 0.000 1.073 39 I HN 0.219 nan 8.210 nan 0.000 0.424 40 A N 0.063 122.899 122.820 0.026 0.000 1.933 40 A HA -0.240 4.080 4.320 0.000 0.000 0.218 40 A C 2.344 179.939 177.584 0.018 0.000 1.175 40 A CA 1.811 53.865 52.037 0.029 0.000 0.628 40 A CB -0.568 18.442 19.000 0.018 0.000 0.814 40 A HN 0.455 nan 8.150 nan 0.000 0.444 41 K N -0.691 119.714 120.400 0.008 0.000 2.002 41 K HA -0.137 4.183 4.320 0.000 0.000 0.209 41 K C 2.397 179.000 176.600 0.005 0.000 1.048 41 K CA 1.533 57.821 56.287 0.002 0.000 0.930 41 K CB -0.236 32.262 32.500 -0.003 0.000 0.714 41 K HN 0.360 nan 8.250 nan 0.000 0.438 42 R N 0.890 121.400 120.500 0.017 0.000 2.080 42 R HA -0.102 4.238 4.340 0.000 0.000 0.236 42 R C 2.446 178.748 176.300 0.003 0.000 1.137 42 R CA 1.430 57.541 56.100 0.019 0.000 0.943 42 R CB -0.513 29.819 30.300 0.053 0.000 0.846 42 R HN 0.168 nan 8.270 nan 0.000 0.431 43 L N 0.544 121.783 121.223 0.026 0.000 2.079 43 L HA -0.249 4.091 4.340 0.000 0.000 0.210 43 L C 2.564 179.412 176.870 -0.036 0.000 1.081 43 L CA 1.498 56.346 54.840 0.014 0.000 0.752 43 L CB -0.534 41.572 42.059 0.079 0.000 0.896 43 L HN 0.314 nan 8.230 nan 0.000 0.433 44 Q N -0.479 119.310 119.800 -0.019 0.000 2.119 44 Q HA -0.155 4.186 4.340 0.000 0.000 0.201 44 Q C 2.464 178.439 176.000 -0.043 0.000 0.972 44 Q CA 1.639 57.424 55.803 -0.031 0.000 0.847 44 Q CB -0.035 28.693 28.738 -0.016 0.000 0.903 44 Q HN 0.444 nan 8.270 nan 0.000 0.433 45 S N 1.260 116.938 115.700 -0.035 0.000 2.383 45 S HA -0.133 4.337 4.470 0.000 0.000 0.229 45 S C 1.768 176.334 174.600 -0.057 0.000 1.030 45 S CA 1.196 59.374 58.200 -0.037 0.000 1.002 45 S CB -0.250 62.936 63.200 -0.024 0.000 0.829 45 S HN 0.518 nan 8.310 nan 0.000 0.467 46 I N -1.422 119.099 120.570 -0.082 0.000 3.858 46 I HA 0.493 4.663 4.170 0.000 0.000 0.325 46 I C 0.923 176.942 176.117 -0.164 0.000 1.403 46 I CA -0.076 61.151 61.300 -0.120 0.000 1.169 46 I CB -0.696 37.216 38.000 -0.146 0.000 1.077 46 I HN 0.198 nan 8.210 nan 0.000 0.403 47 G N 1.539 110.264 108.800 -0.125 0.000 2.305 47 G HA2 -0.276 3.684 3.960 0.000 0.000 0.287 47 G HA3 -0.276 3.684 3.960 0.000 0.000 0.287 47 G C 0.124 174.923 174.900 -0.167 0.000 1.036 47 G CA 0.667 45.692 45.100 -0.125 0.000 0.887 47 G HN 0.612 nan 8.290 nan 0.000 0.505 48 T N -0.105 114.340 114.554 -0.182 0.000 2.848 48 T HA 0.461 4.811 4.350 0.000 0.000 0.285 48 T C -0.017 174.631 174.700 -0.086 0.000 0.995 48 T CA -0.604 61.374 62.100 -0.203 0.000 0.970 48 T CB 1.058 69.668 68.868 -0.430 0.000 0.976 48 T HN 0.191 nan 8.240 nan 0.000 0.441 49 E N 3.737 123.908 120.200 -0.048 0.000 2.415 49 E HA -0.008 4.342 4.350 0.000 0.000 0.260 49 E C 0.579 177.205 176.600 0.043 0.000 1.016 49 E CA -0.017 56.382 56.400 -0.001 0.000 0.924 49 E CB 0.288 29.990 29.700 0.003 0.000 0.961 49 E HN 0.648 nan 8.360 nan 0.000 0.459 50 N N 2.526 121.254 118.700 0.047 0.000 2.543 50 N HA -0.015 4.725 4.740 0.000 0.000 0.289 50 N C -0.569 174.991 175.510 0.084 0.000 1.223 50 N CA 0.204 53.299 53.050 0.076 0.000 1.080 50 N CB -0.134 38.386 38.487 0.056 0.000 1.450 50 N HN 0.062 nan 8.380 nan 0.000 0.501 51 T N -0.032 114.588 114.554 0.110 0.000 2.940 51 T HA 0.100 4.450 4.350 0.000 0.000 0.288 51 T C 1.271 176.050 174.700 0.130 0.000 1.033 51 T CA -0.663 61.499 62.100 0.103 0.000 1.033 51 T CB 2.533 71.456 68.868 0.091 0.000 1.079 51 T HN 0.389 nan 8.240 nan 0.000 0.496 52 E N 1.102 121.368 120.200 0.111 0.000 2.021 52 E HA -0.233 4.117 4.350 0.000 0.000 0.200 52 E C 1.897 178.583 176.600 0.143 0.000 1.015 52 E CA 1.723 58.196 56.400 0.121 0.000 0.824 52 E CB -0.083 29.673 29.700 0.094 0.000 0.762 52 E HN 0.596 nan 8.360 nan 0.000 0.454 53 E N 0.152 120.426 120.200 0.123 0.000 2.097 53 E HA -0.207 4.143 4.350 0.000 0.000 0.196 53 E C 1.901 178.635 176.600 0.224 0.000 1.000 53 E CA 1.307 57.786 56.400 0.132 0.000 0.804 53 E CB -0.426 29.316 29.700 0.069 0.000 0.740 53 E HN 0.307 nan 8.360 nan 0.000 0.454 54 N N 0.625 119.478 118.700 0.254 0.000 2.069 54 N HA -0.151 4.590 4.740 0.000 0.000 0.191 54 N C 1.858 177.607 175.510 0.399 0.000 1.031 54 N CA 1.104 54.400 53.050 0.409 0.000 0.852 54 N CB -0.399 38.312 38.487 0.375 0.000 1.018 54 N HN 0.174 nan 8.380 nan 0.000 0.423 55 R N 0.472 121.148 120.500 0.292 0.000 2.073 55 R HA -0.016 4.324 4.340 0.000 0.000 0.234 55 R C 2.241 178.671 176.300 0.217 0.000 1.134 55 R CA 0.930 57.178 56.100 0.246 0.000 0.952 55 R CB -0.273 30.145 30.300 0.196 0.000 0.850 55 R HN 0.248 nan 8.270 nan 0.000 0.433 56 R N 0.094 120.743 120.500 0.248 0.000 2.120 56 R HA -0.163 4.178 4.340 0.000 0.000 0.234 56 R C 1.983 178.492 176.300 0.349 0.000 1.123 56 R CA 1.281 57.562 56.100 0.303 0.000 0.975 56 R CB -0.176 30.263 30.300 0.232 0.000 0.866 56 R HN 0.143 nan 8.270 nan 0.000 0.446 57 F N 0.149 120.167 119.950 0.114 0.000 2.149 57 F HA -0.147 4.380 4.527 0.000 0.000 0.294 57 F C 1.944 177.671 175.800 -0.122 0.000 1.095 57 F CA 0.955 58.980 58.000 0.041 0.000 1.276 57 F CB -0.865 38.188 39.000 0.088 0.000 1.023 57 F HN 0.021 nan 8.300 nan 0.000 0.480 58 Y N 0.105 120.152 120.300 -0.422 0.000 2.274 58 Y HA -0.240 4.310 4.550 0.000 0.000 0.290 58 Y C 2.399 177.997 175.900 -0.504 0.000 1.145 58 Y CA 0.976 58.620 58.100 -0.760 0.000 1.203 58 Y CB -0.098 37.994 38.460 -0.613 0.000 0.984 58 Y HN -0.096 nan 8.280 nan 0.000 0.533 59 R N 0.513 120.747 120.500 -0.444 0.000 2.115 59 R HA -0.126 4.214 4.340 0.000 0.000 0.226 59 R C 2.334 178.276 176.300 -0.597 0.000 1.100 59 R CA 1.472 57.208 56.100 -0.607 0.000 0.980 59 R CB -0.441 29.551 30.300 -0.513 0.000 0.875 59 R HN 0.495 nan 8.270 nan 0.000 0.445 60 Q N 0.112 119.746 119.800 -0.277 0.000 2.020 60 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 60 Q C 1.900 177.742 176.000 -0.263 0.000 0.982 60 Q CA 1.882 57.637 55.803 -0.081 0.000 0.838 60 Q CB -0.302 28.546 28.738 0.182 0.000 0.899 60 Q HN 0.291 nan 8.270 nan 0.000 0.423 61 L N 0.338 121.299 121.223 -0.437 0.000 2.064 61 L HA -0.264 4.076 4.340 0.000 0.000 0.216 61 L C 1.889 178.563 176.870 -0.327 0.000 1.077 61 L CA 1.925 56.510 54.840 -0.426 0.000 0.766 61 L CB -0.389 41.336 42.059 -0.557 0.000 0.890 61 L HN 0.367 nan 8.230 nan 0.000 0.435 62 L N -1.476 119.457 121.223 -0.483 0.000 2.049 62 L HA -0.126 4.214 4.340 0.000 0.000 0.203 62 L C 2.414 179.074 176.870 -0.349 0.000 1.074 62 L CA 1.082 55.558 54.840 -0.607 0.000 0.749 62 L CB -0.616 40.934 42.059 -0.848 0.000 0.907 62 L HN 0.249 nan 8.230 nan 0.000 0.439 63 L N -0.305 120.705 121.223 -0.355 0.000 2.275 63 L HA -0.087 4.253 4.340 0.000 0.000 0.215 63 L C 2.076 178.903 176.870 -0.072 0.000 1.119 63 L CA 1.317 56.024 54.840 -0.222 0.000 0.790 63 L CB -1.008 40.829 42.059 -0.371 0.000 0.919 63 L HN 0.430 nan 8.230 nan 0.000 0.443 64 T N -2.839 111.680 114.554 -0.059 0.000 3.186 64 T HA 0.487 4.837 4.350 0.000 0.000 0.257 64 T C 0.756 175.473 174.700 0.029 0.000 1.029 64 T CA -0.063 62.043 62.100 0.011 0.000 0.916 64 T CB -0.035 68.853 68.868 0.032 0.000 1.041 64 T HN 0.178 nan 8.240 nan 0.000 0.562 65 A N 1.634 124.491 122.820 0.061 0.000 2.492 65 A HA 0.353 4.674 4.320 0.000 0.000 0.236 65 A C 0.408 178.028 177.584 0.059 0.000 1.078 65 A CA -0.320 51.777 52.037 0.099 0.000 0.773 65 A CB -0.336 18.801 19.000 0.229 0.000 1.023 65 A HN 0.633 nan 8.150 nan 0.000 0.504 66 D N -0.120 120.304 120.400 0.041 0.000 2.390 66 D HA -0.001 4.639 4.640 0.000 0.000 0.236 66 D C 0.607 176.917 176.300 0.017 0.000 1.189 66 D CA 0.180 54.195 54.000 0.025 0.000 0.887 66 D CB 0.483 41.294 40.800 0.018 0.000 1.198 66 D HN 0.457 nan 8.370 nan 0.000 0.444 67 D N 1.659 122.069 120.400 0.016 0.000 2.322 67 D HA -0.187 4.453 4.640 0.000 0.000 0.210 67 D C 1.780 178.080 176.300 0.001 0.000 0.983 67 D CA 0.722 54.729 54.000 0.012 0.000 0.902 67 D CB 0.001 40.808 40.800 0.012 0.000 0.905 67 D HN 0.424 nan 8.370 nan 0.000 0.483 68 R N 0.160 120.656 120.500 -0.008 0.000 2.139 68 R HA -0.156 4.184 4.340 0.000 0.000 0.243 68 R C 2.371 178.648 176.300 -0.038 0.000 1.145 68 R CA 1.228 57.315 56.100 -0.022 0.000 0.976 68 R CB -0.133 30.149 30.300 -0.030 0.000 0.866 68 R HN 0.255 nan 8.270 nan 0.000 0.449 69 V N -1.647 118.239 119.914 -0.048 0.000 2.719 69 V HA -0.089 4.031 4.120 0.000 0.000 0.252 69 V C 1.359 177.443 176.094 -0.017 0.000 1.065 69 V CA 1.316 63.576 62.300 -0.067 0.000 1.086 69 V CB -0.562 31.201 31.823 -0.101 0.000 0.700 69 V HN 0.148 nan 8.190 nan 0.000 0.467 70 N N 2.367 121.068 118.700 0.001 0.000 2.073 70 N HA -0.159 4.582 4.740 0.000 0.000 0.199 70 N C -0.258 175.257 175.510 0.009 0.000 1.023 70 N CA 2.692 55.748 53.050 0.011 0.000 0.880 70 N CB -1.996 36.498 38.487 0.012 0.000 1.052 70 N HN 0.519 nan 8.380 nan 0.000 0.449 71 P HA 0.137 nan 4.420 nan 0.000 0.237 71 P C 0.460 177.767 177.300 0.013 0.000 1.178 71 P CA 0.731 63.835 63.100 0.007 0.000 0.766 71 P CB 0.021 31.725 31.700 0.006 0.000 0.876 72 C N -0.663 118.649 119.300 0.019 0.000 2.525 72 C HA 0.226 4.686 4.460 0.000 0.000 0.291 72 C C 1.233 176.263 174.990 0.066 0.000 1.351 72 C CA -0.178 58.876 59.018 0.059 0.000 1.771 72 C CB -0.472 27.294 27.740 0.044 0.000 2.177 72 C HN 0.080 nan 8.230 nan 0.000 0.510 73 I N 2.614 123.207 120.570 0.038 0.000 2.291 73 I HA 0.257 4.427 4.170 0.000 0.000 0.292 73 I C 1.361 177.465 176.117 -0.021 0.000 1.064 73 I CA 0.141 61.455 61.300 0.023 0.000 1.269 73 I CB -0.135 37.909 38.000 0.074 0.000 1.418 73 I HN 0.314 nan 8.210 nan 0.000 0.485 74 G N 4.903 113.649 108.800 -0.089 0.000 2.545 74 G HA2 0.300 4.260 3.960 0.000 0.000 0.212 74 G HA3 0.300 4.260 3.960 0.000 0.000 0.212 74 G C 0.624 175.494 174.900 -0.051 0.000 1.144 74 G CA 0.355 45.404 45.100 -0.086 0.000 0.813 74 G HN 0.699 nan 8.290 nan 0.000 0.531 75 G N -1.341 107.427 108.800 -0.054 0.000 2.690 75 G HA2 0.502 4.462 3.960 0.000 0.000 0.293 75 G HA3 0.502 4.462 3.960 0.000 0.000 0.293 75 G C -2.086 172.915 174.900 0.167 0.000 1.399 75 G CA -0.376 44.790 45.100 0.110 0.000 0.890 75 G HN 0.318 nan 8.290 nan 0.000 0.485 76 V N 1.634 121.703 119.914 0.258 0.000 2.569 76 V HA 0.377 4.497 4.120 0.000 0.000 0.301 76 V C -0.324 175.785 176.094 0.026 0.000 1.044 76 V CA -0.535 61.826 62.300 0.102 0.000 0.874 76 V CB 1.551 33.362 31.823 -0.020 0.000 1.002 76 V HN 0.672 nan 8.190 nan 0.000 0.424 77 I N 6.059 126.655 120.570 0.044 0.000 2.312 77 I HA 0.416 4.586 4.170 0.000 0.000 0.291 77 I C -0.270 175.786 176.117 -0.101 0.000 1.031 77 I CA -0.037 61.219 61.300 -0.074 0.000 1.293 77 I CB 0.668 38.706 38.000 0.064 0.000 1.403 77 I HN 0.332 nan 8.210 nan 0.000 0.484 78 L N 5.606 126.733 121.223 -0.161 0.000 2.313 78 L HA 0.544 4.884 4.340 0.000 0.000 0.268 78 L C -0.448 176.417 176.870 -0.008 0.000 1.010 78 L CA -0.787 53.992 54.840 -0.102 0.000 0.814 78 L CB 2.115 44.081 42.059 -0.156 0.000 1.304 78 L HN 0.445 nan 8.230 nan 0.000 0.441 79 F N -0.558 119.333 119.950 -0.097 0.000 2.377 79 F HA 0.158 4.685 4.527 0.000 0.000 0.328 79 F C 1.572 177.384 175.800 0.020 0.000 1.094 79 F CA -0.102 57.881 58.000 -0.029 0.000 1.093 79 F CB 1.065 40.070 39.000 0.009 0.000 1.214 79 F HN 0.583 nan 8.300 nan 0.000 0.518 80 H N 1.607 120.218 119.070 -0.764 0.000 2.362 80 H HA -0.244 4.312 4.556 0.000 0.000 0.294 80 H C 2.028 177.343 175.328 -0.022 0.000 1.113 80 H CA 2.595 58.429 56.048 -0.358 0.000 1.253 80 H CB 0.011 29.524 29.762 -0.416 0.000 1.363 80 H HN 0.809 nan 8.280 nan 0.000 0.494 81 E N -0.857 119.355 120.200 0.019 0.000 2.017 81 E HA -0.181 4.169 4.350 0.000 0.000 0.193 81 E C 2.005 178.705 176.600 0.166 0.000 0.997 81 E CA 1.981 58.497 56.400 0.194 0.000 0.804 81 E CB -0.063 29.833 29.700 0.327 0.000 0.757 81 E HN 0.618 nan 8.360 nan 0.000 0.448 82 T N 2.684 117.339 114.554 0.168 0.000 2.720 82 T HA -0.183 4.167 4.350 0.000 0.000 0.268 82 T C 1.803 176.566 174.700 0.105 0.000 1.037 82 T CA 0.934 63.137 62.100 0.172 0.000 1.144 82 T CB -0.292 68.625 68.868 0.082 0.000 0.864 82 T HN 0.164 nan 8.240 nan 0.000 0.444 83 L N 0.241 121.405 121.223 -0.098 0.000 2.129 83 L HA -0.105 4.235 4.340 0.000 0.000 0.212 83 L C 0.861 177.415 176.870 -0.528 0.000 1.087 83 L CA 1.920 56.550 54.840 -0.350 0.000 0.757 83 L CB -0.669 41.053 42.059 -0.561 0.000 0.896 83 L HN 0.415 nan 8.230 nan 0.000 0.434 84 Y N -0.523 119.727 120.300 -0.084 0.000 2.708 84 Y HA 0.322 4.872 4.550 0.000 0.000 0.287 84 Y C 0.712 176.584 175.900 -0.046 0.000 1.145 84 Y CA -0.462 57.594 58.100 -0.074 0.000 1.249 84 Y CB 0.141 38.532 38.460 -0.116 0.000 1.152 84 Y HN 0.245 nan 8.280 nan 0.000 0.532 85 Q N 0.551 120.368 119.800 0.029 0.000 2.297 85 Q HA 0.451 4.791 4.340 0.000 0.000 0.268 85 Q C -0.450 175.324 176.000 -0.376 0.000 1.045 85 Q CA -1.190 54.565 55.803 -0.080 0.000 0.861 85 Q CB 1.843 30.604 28.738 0.039 0.000 1.344 85 Q HN 0.008 nan 8.270 nan 0.000 0.452 86 K N 0.314 120.459 120.400 -0.426 0.000 2.221 86 K HA 0.709 5.030 4.320 0.000 0.000 0.243 86 K C -0.759 175.440 176.600 -0.668 0.000 0.968 86 K CA -0.598 55.398 56.287 -0.486 0.000 0.846 86 K CB 1.845 34.210 32.500 -0.225 0.000 1.141 86 K HN 0.690 nan 8.250 nan 0.000 0.434 87 A N 0.698 123.197 122.820 -0.534 0.000 2.248 87 A HA 0.259 4.579 4.320 0.000 0.000 0.316 87 A C 0.497 178.018 177.584 -0.105 0.000 1.101 87 A CA -0.318 51.541 52.037 -0.298 0.000 0.875 87 A CB 0.222 19.163 19.000 -0.097 0.000 1.207 87 A HN 0.689 nan 8.150 nan 0.000 0.504 88 D N 0.339 120.739 120.400 0.000 0.000 2.149 88 D HA -0.166 4.474 4.640 0.000 0.000 0.198 88 D C 1.217 177.519 176.300 0.003 0.000 0.990 88 D CA 2.048 56.059 54.000 0.017 0.000 0.839 88 D CB -0.312 40.528 40.800 0.067 0.000 0.948 88 D HN 0.736 nan 8.370 nan 0.000 0.460 89 D N -1.009 119.396 120.400 0.009 0.000 2.350 89 D HA 0.002 4.642 4.640 0.000 0.000 0.216 89 D C 1.635 177.926 176.300 -0.015 0.000 0.968 89 D CA 1.315 55.319 54.000 0.005 0.000 0.894 89 D CB -0.198 40.613 40.800 0.018 0.000 0.909 89 D HN 0.305 nan 8.370 nan 0.000 0.520 90 G N -0.032 108.743 108.800 -0.041 0.000 2.349 90 G HA2 -0.304 3.656 3.960 0.000 0.000 0.213 90 G HA3 -0.304 3.656 3.960 0.000 0.000 0.213 90 G C 0.330 175.185 174.900 -0.075 0.000 1.044 90 G CA -0.161 44.906 45.100 -0.054 0.000 0.633 90 G HN 0.425 nan 8.290 nan 0.000 0.506 91 R N 1.931 122.398 120.500 -0.055 0.000 2.523 91 R HA 0.264 4.604 4.340 0.000 0.000 0.281 91 R C -2.422 173.816 176.300 -0.103 0.000 0.969 91 R CA -0.502 55.569 56.100 -0.050 0.000 1.093 91 R CB 0.030 30.325 30.300 -0.009 0.000 0.917 91 R HN 0.244 nan 8.270 nan 0.000 0.408 92 P HA -0.032 nan 4.420 nan 0.000 0.271 92 P C 0.260 177.539 177.300 -0.035 0.000 1.216 92 P CA -0.108 62.922 63.100 -0.117 0.000 0.771 92 P CB 0.339 31.997 31.700 -0.069 0.000 0.864 93 F N 4.821 124.731 119.950 -0.067 0.000 2.085 93 F HA -0.194 4.333 4.527 0.000 0.000 0.299 93 F C -0.246 175.501 175.800 -0.088 0.000 1.096 93 F CA 1.995 59.947 58.000 -0.079 0.000 1.227 93 F CB -2.739 36.205 39.000 -0.094 0.000 0.983 93 F HN 0.439 nan 8.300 nan 0.000 0.482 94 P HA -0.193 nan 4.420 nan 0.000 0.219 94 P C 1.330 178.637 177.300 0.010 0.000 1.146 94 P CA 1.480 64.576 63.100 -0.005 0.000 0.808 94 P CB -0.090 31.568 31.700 -0.070 0.000 0.779 95 Q N -0.223 119.591 119.800 0.024 0.000 2.049 95 Q HA -0.046 4.295 4.340 0.000 0.000 0.198 95 Q C 2.477 178.499 176.000 0.038 0.000 0.971 95 Q CA 0.980 56.796 55.803 0.021 0.000 0.833 95 Q CB -1.400 27.345 28.738 0.012 0.000 0.896 95 Q HN 0.177 nan 8.270 nan 0.000 0.434 96 V N 1.768 121.724 119.914 0.070 0.000 2.282 96 V HA -0.283 3.837 4.120 0.000 0.000 0.249 96 V C 2.412 178.535 176.094 0.049 0.000 1.057 96 V CA 1.776 64.123 62.300 0.079 0.000 1.032 96 V CB -0.733 31.183 31.823 0.155 0.000 0.645 96 V HN 0.254 nan 8.190 nan 0.000 0.447 97 I N -0.522 120.069 120.570 0.036 0.000 2.179 97 I HA -0.270 3.900 4.170 0.000 0.000 0.242 97 I C 2.598 178.726 176.117 0.018 0.000 1.088 97 I CA 1.761 63.068 61.300 0.011 0.000 1.357 97 I CB -0.493 37.497 38.000 -0.016 0.000 1.051 97 I HN 0.268 nan 8.210 nan 0.000 0.409 98 K N 0.757 121.168 120.400 0.018 0.000 2.057 98 K HA -0.146 4.175 4.320 0.000 0.000 0.207 98 K C 2.303 178.915 176.600 0.020 0.000 1.049 98 K CA 1.862 58.160 56.287 0.019 0.000 0.931 98 K CB -0.241 32.268 32.500 0.015 0.000 0.714 98 K HN 0.414 nan 8.250 nan 0.000 0.440 99 S N 1.433 117.146 115.700 0.022 0.000 2.399 99 S HA -0.137 4.333 4.470 0.000 0.000 0.231 99 S C 1.579 176.192 174.600 0.021 0.000 1.022 99 S CA 1.102 59.315 58.200 0.021 0.000 0.983 99 S CB -0.171 63.043 63.200 0.023 0.000 0.803 99 S HN 0.234 nan 8.310 nan 0.000 0.480 100 K N 0.866 121.280 120.400 0.023 0.000 2.444 100 K HA 0.292 4.612 4.320 0.000 0.000 0.193 100 K C 1.283 177.896 176.600 0.021 0.000 1.024 100 K CA 0.378 56.678 56.287 0.023 0.000 1.077 100 K CB -0.070 32.446 32.500 0.027 0.000 0.833 100 K HN 0.570 nan 8.250 nan 0.000 0.517 101 G N 0.693 109.505 108.800 0.020 0.000 2.194 101 G HA2 -0.220 3.741 3.960 0.000 0.000 0.236 101 G HA3 -0.220 3.741 3.960 0.000 0.000 0.236 101 G C 0.349 175.262 174.900 0.021 0.000 0.987 101 G CA -0.283 44.828 45.100 0.019 0.000 0.635 101 G HN 0.478 nan 8.290 nan 0.000 0.520 102 G N -0.539 108.276 108.800 0.026 0.000 2.448 102 G HA2 0.624 4.584 3.960 0.000 0.000 0.285 102 G HA3 0.624 4.584 3.960 0.000 0.000 0.285 102 G C 0.049 174.982 174.900 0.055 0.000 1.176 102 G CA 0.104 45.226 45.100 0.036 0.000 0.852 102 G HN 0.873 nan 8.290 nan 0.000 0.530 103 V N 1.420 121.393 119.914 0.097 0.000 2.546 103 V HA 0.188 4.308 4.120 0.000 0.000 0.284 103 V C 0.452 176.653 176.094 0.178 0.000 1.050 103 V CA -0.540 61.851 62.300 0.153 0.000 0.981 103 V CB 1.473 33.428 31.823 0.219 0.000 0.990 103 V HN 0.470 nan 8.190 nan 0.000 0.474 104 V N 4.237 124.175 119.914 0.039 0.000 2.498 104 V HA 0.673 4.793 4.120 0.000 0.000 0.279 104 V C 0.793 176.602 176.094 -0.475 0.000 1.048 104 V CA 0.169 62.386 62.300 -0.138 0.000 0.967 104 V CB 1.181 32.923 31.823 -0.134 0.000 0.988 104 V HN 1.020 nan 8.190 nan 0.000 0.473 105 G N 3.443 111.739 108.800 -0.840 0.000 2.537 105 G HA2 0.764 4.725 3.960 0.000 0.000 0.308 105 G HA3 0.764 4.725 3.960 0.000 0.000 0.308 105 G C -1.671 172.788 174.900 -0.736 0.000 1.237 105 G CA -0.573 43.613 45.100 -1.523 0.000 0.968 105 G HN 0.623 nan 8.290 nan 0.000 0.481 106 I N -0.544 119.673 120.570 -0.587 0.000 2.692 106 I HA 0.487 4.657 4.170 0.000 0.000 0.293 106 I C -0.487 175.493 176.117 -0.228 0.000 1.200 106 I CA -1.104 59.947 61.300 -0.415 0.000 1.036 106 I CB 2.221 39.828 38.000 -0.656 0.000 1.258 106 I HN 0.468 nan 8.210 nan 0.000 0.421 107 K N 6.105 126.438 120.400 -0.112 0.000 2.297 107 K HA 0.471 4.791 4.320 0.000 0.000 0.286 107 K C 0.261 176.864 176.600 0.005 0.000 1.053 107 K CA -0.107 56.184 56.287 0.007 0.000 0.940 107 K CB 0.998 33.555 32.500 0.095 0.000 1.019 107 K HN 0.603 nan 8.250 nan 0.000 0.475 108 V N -0.040 119.920 119.914 0.078 0.000 3.645 108 V HA 0.095 4.215 4.120 0.000 0.000 0.275 108 V C 0.126 176.269 176.094 0.082 0.000 1.356 108 V CA 0.090 62.483 62.300 0.154 0.000 1.051 108 V CB -0.691 31.328 31.823 0.325 0.000 0.828 108 V HN 0.873 nan 8.190 nan 0.000 0.441 109 D N 0.872 121.175 120.400 -0.162 0.000 2.382 109 D HA 0.142 4.782 4.640 0.000 0.000 0.240 109 D C 0.291 176.390 176.300 -0.334 0.000 1.146 109 D CA -0.128 53.484 54.000 -0.647 0.000 0.897 109 D CB 0.659 40.612 40.800 -1.412 0.000 1.197 109 D HN 0.269 nan 8.370 nan 0.000 0.432 110 K N 1.094 121.297 120.400 -0.329 0.000 2.681 110 K HA 0.421 4.741 4.320 0.000 0.000 0.211 110 K C 0.179 176.689 176.600 -0.150 0.000 1.075 110 K CA -0.257 55.941 56.287 -0.147 0.000 1.141 110 K CB 0.403 32.863 32.500 -0.068 0.000 0.896 110 K HN 0.739 nan 8.250 nan 0.000 0.470 111 G N 0.613 109.278 108.800 -0.225 0.000 2.663 111 G HA2 -0.208 3.752 3.960 0.000 0.000 0.686 111 G HA3 -0.208 3.752 3.960 0.000 0.000 0.686 111 G C -0.495 174.298 174.900 -0.179 0.000 1.288 111 G CA -0.601 44.396 45.100 -0.173 0.000 0.836 111 G HN 0.177 nan 8.290 nan 0.000 0.584 112 V N -1.777 118.062 119.914 -0.124 0.000 2.617 112 V HA 0.903 5.023 4.120 0.000 0.000 0.298 112 V C 0.870 176.934 176.094 -0.049 0.000 1.048 112 V CA -0.044 62.203 62.300 -0.088 0.000 0.964 112 V CB 1.213 32.994 31.823 -0.070 0.000 1.004 112 V HN 2.245 nan 8.190 nan 0.000 0.466 113 V N 0.643 120.541 119.914 -0.026 0.000 2.735 113 V HA 0.753 4.873 4.120 0.000 0.000 0.310 113 V C -2.657 173.437 176.094 -0.001 0.000 1.061 113 V CA -2.369 59.925 62.300 -0.011 0.000 0.913 113 V CB 1.819 33.641 31.823 -0.001 0.000 1.005 113 V HN 0.883 nan 8.190 nan 0.000 0.428 114 P HA 0.263 nan 4.420 nan 0.000 0.271 114 P C -0.678 176.627 177.300 0.009 0.000 1.216 114 P CA -0.026 63.076 63.100 0.004 0.000 0.771 114 P CB 1.067 32.769 31.700 0.003 0.000 0.864 115 L N 2.909 124.139 121.223 0.011 0.000 2.265 115 L HA 0.379 4.719 4.340 0.000 0.000 0.288 115 L C 1.176 178.052 176.870 0.011 0.000 1.058 115 L CA -0.778 54.070 54.840 0.014 0.000 0.809 115 L CB 0.999 43.067 42.059 0.016 0.000 1.179 115 L HN 0.439 nan 8.230 nan 0.000 0.429 116 A N 2.612 125.439 122.820 0.010 0.000 2.492 116 A HA 0.415 4.735 4.320 0.000 0.000 0.236 116 A C 1.290 178.878 177.584 0.007 0.000 1.078 116 A CA 0.533 52.575 52.037 0.008 0.000 0.773 116 A CB -0.074 18.930 19.000 0.008 0.000 1.023 116 A HN 1.142 nan 8.150 nan 0.000 0.504 117 G N -0.010 108.792 108.800 0.004 0.000 2.179 117 G HA2 -0.103 3.858 3.960 0.000 0.000 0.257 117 G HA3 -0.103 3.858 3.960 0.000 0.000 0.257 117 G C 0.448 175.349 174.900 0.002 0.000 1.010 117 G CA 1.566 46.667 45.100 0.002 0.000 0.736 117 G HN 2.321 nan 8.290 nan 0.000 0.513 118 T N -3.643 110.914 114.554 0.006 0.000 2.773 118 T HA 0.573 4.923 4.350 0.000 0.000 0.278 118 T C -0.106 174.601 174.700 0.013 0.000 1.011 118 T CA -0.208 61.899 62.100 0.011 0.000 1.014 118 T CB 1.918 70.796 68.868 0.015 0.000 1.293 118 T HN 0.221 nan 8.240 nan 0.000 0.554 119 N N -0.209 118.504 118.700 0.023 0.000 3.105 119 N HA 0.418 5.158 4.740 0.000 0.000 0.256 119 N C 0.988 176.513 175.510 0.024 0.000 1.174 119 N CA 0.162 53.228 53.050 0.027 0.000 1.030 119 N CB -0.550 37.966 38.487 0.048 0.000 1.305 119 N HN 1.186 nan 8.380 nan 0.000 0.509 120 G N 1.365 110.175 108.800 0.016 0.000 2.160 120 G HA2 -0.271 3.689 3.960 0.000 0.000 0.251 120 G HA3 -0.271 3.689 3.960 0.000 0.000 0.251 120 G C -0.211 174.695 174.900 0.011 0.000 1.008 120 G CA 0.016 45.123 45.100 0.013 0.000 0.724 120 G HN 0.583 nan 8.290 nan 0.000 0.514 121 E N 0.481 120.689 120.200 0.013 0.000 2.319 121 E HA 0.560 4.910 4.350 0.000 0.000 0.268 121 E C 0.782 177.387 176.600 0.009 0.000 1.050 121 E CA 0.322 56.728 56.400 0.011 0.000 0.878 121 E CB 0.970 30.679 29.700 0.015 0.000 1.066 121 E HN 0.452 nan 8.360 nan 0.000 0.406 122 T N -1.355 113.203 114.554 0.007 0.000 2.858 122 T HA 0.616 4.966 4.350 0.000 0.000 0.285 122 T C -0.170 174.539 174.700 0.015 0.000 1.052 122 T CA -0.791 61.312 62.100 0.006 0.000 1.009 122 T CB 2.020 70.885 68.868 -0.005 0.000 1.241 122 T HN 0.387 nan 8.240 nan 0.000 0.542 123 T N -0.659 113.907 114.554 0.019 0.000 2.812 123 T HA 0.657 5.007 4.350 0.000 0.000 0.294 123 T C -1.356 173.367 174.700 0.038 0.000 1.159 123 T CA -0.461 61.666 62.100 0.045 0.000 1.008 123 T CB 1.768 70.670 68.868 0.057 0.000 1.289 123 T HN 0.850 nan 8.240 nan 0.000 0.514 124 T N 2.530 117.141 114.554 0.095 0.000 2.856 124 T HA 0.579 4.929 4.350 0.000 0.000 0.283 124 T C -0.639 174.137 174.700 0.126 0.000 1.008 124 T CA -0.738 61.370 62.100 0.013 0.000 0.997 124 T CB 1.477 70.249 68.868 -0.161 0.000 0.992 124 T HN 0.710 nan 8.240 nan 0.000 0.454 125 Q N 0.775 120.553 119.800 -0.036 0.000 2.241 125 Q HA 0.772 5.112 4.340 0.000 0.000 0.262 125 Q C 0.495 176.485 176.000 -0.016 0.000 1.014 125 Q CA -1.105 54.738 55.803 0.068 0.000 0.885 125 Q CB 1.592 30.346 28.738 0.027 0.000 1.311 125 Q HN 0.850 nan 8.270 nan 0.000 0.461 126 G N 0.130 109.064 108.800 0.223 0.000 2.870 126 G HA2 -0.144 3.817 3.960 0.000 0.000 0.216 126 G HA3 -0.144 3.817 3.960 0.000 0.000 0.216 126 G C 0.435 175.589 174.900 0.424 0.000 0.973 126 G CA -0.095 45.153 45.100 0.246 0.000 0.807 126 G HN 0.509 nan 8.290 nan 0.000 0.573 127 L N 0.891 122.349 121.223 0.392 0.000 2.217 127 L HA 0.161 4.501 4.340 0.000 0.000 0.211 127 L C 0.425 177.383 176.870 0.148 0.000 1.107 127 L CA 0.462 55.442 54.840 0.234 0.000 0.783 127 L CB -0.310 41.838 42.059 0.148 0.000 0.919 127 L HN 0.057 nan 8.230 nan 0.000 0.442 128 D N 1.174 121.649 120.400 0.125 0.000 2.434 128 D HA 0.224 4.864 4.640 0.000 0.000 0.252 128 D C 1.251 177.592 176.300 0.069 0.000 1.185 128 D CA 1.091 55.138 54.000 0.078 0.000 0.886 128 D CB 0.859 41.695 40.800 0.059 0.000 1.148 128 D HN 0.275 nan 8.370 nan 0.000 0.483 129 G N 1.964 110.794 108.800 0.050 0.000 2.166 129 G HA2 -0.352 3.608 3.960 0.000 0.000 0.260 129 G HA3 -0.352 3.608 3.960 0.000 0.000 0.260 129 G C 1.030 175.958 174.900 0.047 0.000 0.986 129 G CA 0.503 45.623 45.100 0.033 0.000 0.683 129 G HN 0.505 nan 8.290 nan 0.000 0.527 130 L N 1.022 122.296 121.223 0.086 0.000 2.042 130 L HA 0.052 4.392 4.340 0.000 0.000 0.210 130 L C 2.724 179.646 176.870 0.085 0.000 1.076 130 L CA 3.093 58.007 54.840 0.123 0.000 0.749 130 L CB -0.937 41.221 42.059 0.166 0.000 0.893 130 L HN 0.313 nan 8.230 nan 0.000 0.432 131 S N -0.785 114.946 115.700 0.053 0.000 2.351 131 S HA -0.225 4.246 4.470 0.000 0.000 0.220 131 S C 1.810 176.419 174.600 0.016 0.000 1.035 131 S CA 1.604 59.824 58.200 0.033 0.000 1.031 131 S CB -0.194 63.019 63.200 0.021 0.000 0.928 131 S HN 0.564 nan 8.310 nan 0.000 0.433 132 E N 0.868 121.067 120.200 -0.001 0.000 2.085 132 E HA -0.066 4.284 4.350 0.000 0.000 0.194 132 E C 2.332 178.887 176.600 -0.075 0.000 0.994 132 E CA 1.034 57.416 56.400 -0.030 0.000 0.801 132 E CB -0.143 29.538 29.700 -0.032 0.000 0.743 132 E HN 0.391 nan 8.360 nan 0.000 0.453 133 R N -0.402 120.046 120.500 -0.086 0.000 2.075 133 R HA -0.028 4.312 4.340 0.000 0.000 0.232 133 R C 2.370 178.512 176.300 -0.263 0.000 1.126 133 R CA 1.285 57.239 56.100 -0.242 0.000 0.963 133 R CB -0.619 29.600 30.300 -0.135 0.000 0.858 133 R HN 0.268 nan 8.270 nan 0.000 0.435 134 C N 0.260 119.577 119.300 0.029 0.000 2.440 134 C HA -0.014 4.446 4.460 0.000 0.000 0.278 134 C C 2.928 177.972 174.990 0.090 0.000 1.295 134 C CA 0.659 59.777 59.018 0.168 0.000 1.738 134 C CB -0.888 26.944 27.740 0.153 0.000 1.987 134 C HN 0.566 nan 8.230 nan 0.000 0.492 135 A N -0.061 122.772 122.820 0.020 0.000 1.902 135 A HA -0.252 4.068 4.320 0.000 0.000 0.217 135 A C 2.074 179.660 177.584 0.003 0.000 1.181 135 A CA 2.115 54.160 52.037 0.014 0.000 0.623 135 A CB -0.652 18.346 19.000 -0.003 0.000 0.818 135 A HN 0.553 nan 8.150 nan 0.000 0.443 136 Q N -1.675 118.086 119.800 -0.065 0.000 2.230 136 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 136 Q C 1.562 177.568 176.000 0.010 0.000 0.963 136 Q CA 1.489 57.251 55.803 -0.069 0.000 0.866 136 Q CB -0.450 28.193 28.738 -0.159 0.000 0.931 136 Q HN 0.717 nan 8.270 nan 0.000 0.452 137 Y N -0.212 120.134 120.300 0.076 0.000 2.220 137 Y HA -0.035 4.515 4.550 0.000 0.000 0.291 137 Y C 2.118 178.023 175.900 0.008 0.000 1.129 137 Y CA 1.273 59.401 58.100 0.047 0.000 1.161 137 Y CB -0.431 38.055 38.460 0.044 0.000 0.997 137 Y HN 0.069 nan 8.280 nan 0.000 0.522 138 K N 0.927 121.432 120.400 0.175 0.000 2.057 138 K HA -0.158 4.162 4.320 0.000 0.000 0.207 138 K C 2.078 178.719 176.600 0.069 0.000 1.049 138 K CA 1.504 57.849 56.287 0.097 0.000 0.931 138 K CB -0.193 32.353 32.500 0.077 0.000 0.714 138 K HN 0.070 nan 8.250 nan 0.000 0.440 139 K N 0.246 120.687 120.400 0.068 0.000 2.063 139 K HA -0.116 4.204 4.320 0.000 0.000 0.208 139 K C 0.195 176.824 176.600 0.049 0.000 1.048 139 K CA 1.633 57.950 56.287 0.050 0.000 0.928 139 K CB -0.061 32.465 32.500 0.044 0.000 0.713 139 K HN 0.226 nan 8.250 nan 0.000 0.442 140 D N -0.414 120.028 120.400 0.069 0.000 2.519 140 D HA 0.075 4.715 4.640 0.000 0.000 0.238 140 D C 0.808 177.091 176.300 -0.029 0.000 1.192 140 D CA 0.667 54.683 54.000 0.027 0.000 0.835 140 D CB 0.415 41.237 40.800 0.038 0.000 0.975 140 D HN 0.516 nan 8.370 nan 0.000 0.490 141 G N 0.528 109.324 108.800 -0.006 0.000 2.253 141 G HA2 -0.286 3.674 3.960 0.000 0.000 0.251 141 G HA3 -0.286 3.674 3.960 0.000 0.000 0.251 141 G C 0.663 175.542 174.900 -0.036 0.000 0.998 141 G CA 0.111 45.197 45.100 -0.023 0.000 0.621 141 G HN 0.654 nan 8.290 nan 0.000 0.524 142 A N 0.056 122.849 122.820 -0.044 0.000 2.425 142 A HA 0.590 4.910 4.320 0.000 0.000 0.249 142 A C 0.898 178.466 177.584 -0.027 0.000 1.084 142 A CA 0.903 52.885 52.037 -0.092 0.000 0.781 142 A CB 0.375 19.286 19.000 -0.149 0.000 1.019 142 A HN 0.222 nan 8.150 nan 0.000 0.490 143 D N -0.131 120.248 120.400 -0.035 0.000 2.448 143 D HA 0.161 4.801 4.640 0.000 0.000 0.256 143 D C -0.399 175.995 176.300 0.158 0.000 1.108 143 D CA 0.753 54.796 54.000 0.073 0.000 0.848 143 D CB 0.428 41.297 40.800 0.116 0.000 1.281 143 D HN 0.561 nan 8.370 nan 0.000 0.509 144 F N 0.849 120.804 119.950 0.008 0.000 2.551 144 F HA 0.799 5.326 4.527 0.000 0.000 0.316 144 F C -0.866 174.955 175.800 0.035 0.000 1.089 144 F CA -1.552 56.460 58.000 0.019 0.000 0.915 144 F CB 1.391 40.395 39.000 0.005 0.000 1.186 144 F HN -0.197 nan 8.300 nan 0.000 0.456 145 A N 3.528 126.504 122.820 0.260 0.000 2.311 145 A HA 0.745 5.065 4.320 0.000 0.000 0.334 145 A C -1.098 176.720 177.584 0.390 0.000 1.139 145 A CA -0.975 51.204 52.037 0.237 0.000 0.830 145 A CB 1.528 20.723 19.000 0.325 0.000 1.234 145 A HN 0.891 nan 8.150 nan 0.000 0.483 146 K N 0.976 121.549 120.400 0.288 0.000 2.378 146 K HA 0.428 4.748 4.320 0.000 0.000 0.252 146 K C -2.054 174.623 176.600 0.128 0.000 0.931 146 K CA -0.453 55.976 56.287 0.237 0.000 0.794 146 K CB 1.643 34.234 32.500 0.150 0.000 1.181 146 K HN 0.781 nan 8.250 nan 0.000 0.425 147 W N 5.685 126.817 121.300 -0.280 0.000 3.042 147 W HA 0.344 5.004 4.660 0.000 0.000 0.337 147 W C -1.722 174.614 176.519 -0.304 0.000 1.086 147 W CA -0.603 56.426 57.345 -0.527 0.000 1.236 147 W CB 1.448 30.003 29.460 -1.509 0.000 1.381 147 W HN 0.652 nan 8.180 nan 0.000 0.472 148 R N 5.072 125.372 120.500 -0.333 0.000 2.338 148 R HA 0.645 4.985 4.340 0.000 0.000 0.317 148 R C -1.332 174.866 176.300 -0.170 0.000 0.968 148 R CA -0.022 55.980 56.100 -0.165 0.000 0.849 148 R CB 1.051 31.264 30.300 -0.145 0.000 1.128 148 R HN 0.444 nan 8.270 nan 0.000 0.448 149 C N 4.662 123.963 119.300 0.002 0.000 2.507 149 C HA 0.620 5.080 4.460 0.000 0.000 0.319 149 C C -0.402 174.590 174.990 0.004 0.000 1.208 149 C CA -0.665 58.372 59.018 0.032 0.000 1.619 149 C CB 1.512 29.321 27.740 0.114 0.000 2.230 149 C HN 0.664 nan 8.230 nan 0.000 0.492 150 V N 2.666 122.576 119.914 -0.006 0.000 2.680 150 V HA 0.805 4.925 4.120 0.000 0.000 0.309 150 V C -1.020 175.071 176.094 -0.005 0.000 1.052 150 V CA -0.508 61.787 62.300 -0.008 0.000 0.908 150 V CB 1.562 33.375 31.823 -0.016 0.000 1.001 150 V HN 0.779 nan 8.190 nan 0.000 0.431 151 L N 4.158 125.376 121.223 -0.008 0.000 2.370 151 L HA 0.722 5.063 4.340 0.000 0.000 0.266 151 L C -0.371 176.487 176.870 -0.019 0.000 1.002 151 L CA -0.848 53.984 54.840 -0.012 0.000 0.818 151 L CB 2.510 44.560 42.059 -0.016 0.000 1.325 151 L HN 0.918 nan 8.230 nan 0.000 0.418 152 K N 2.071 122.461 120.400 -0.018 0.000 2.318 152 K HA 0.715 5.035 4.320 0.000 0.000 0.249 152 K C -1.189 175.388 176.600 -0.038 0.000 0.942 152 K CA -0.720 55.553 56.287 -0.023 0.000 0.808 152 K CB 2.504 35.000 32.500 -0.007 0.000 1.189 152 K HN 0.389 nan 8.250 nan 0.000 0.428 153 I N 1.750 122.282 120.570 -0.062 0.000 2.359 153 I HA 0.505 4.675 4.170 0.000 0.000 0.294 153 I C 0.284 176.377 176.117 -0.039 0.000 0.987 153 I CA -0.237 61.002 61.300 -0.102 0.000 1.225 153 I CB 1.712 39.529 38.000 -0.306 0.000 1.366 153 I HN 1.017 nan 8.210 nan 0.000 0.466 154 G N 3.996 112.770 108.800 -0.043 0.000 2.664 154 G HA2 0.200 4.161 3.960 0.000 0.000 0.303 154 G HA3 0.200 4.161 3.960 0.000 0.000 0.303 154 G C 0.037 174.880 174.900 -0.095 0.000 1.243 154 G CA -0.214 44.864 45.100 -0.036 0.000 0.826 154 G HN 0.405 nan 8.290 nan 0.000 0.498 155 E N -0.155 119.949 120.200 -0.160 0.000 2.107 155 E HA -0.022 4.328 4.350 0.000 0.000 0.191 155 E C 0.869 177.100 176.600 -0.615 0.000 0.982 155 E CA 1.313 57.473 56.400 -0.401 0.000 0.809 155 E CB -0.003 29.394 29.700 -0.505 0.000 0.756 155 E HN 0.598 nan 8.360 nan 0.000 0.459 156 H N -1.007 118.065 119.070 0.003 0.000 2.575 156 H HA 0.214 4.770 4.556 0.000 0.000 0.256 156 H C -0.505 174.826 175.328 0.005 0.000 1.162 156 H CA 0.005 56.056 56.048 0.005 0.000 0.969 156 H CB 0.642 30.407 29.762 0.006 0.000 1.796 156 H HN -0.035 nan 8.280 nan 0.000 0.607 157 T N -1.491 113.089 114.554 0.044 0.000 2.916 157 T HA 0.366 4.716 4.350 0.000 0.000 0.305 157 T C -3.260 171.439 174.700 -0.002 0.000 1.119 157 T CA -2.369 59.749 62.100 0.031 0.000 1.008 157 T CB 3.082 71.966 68.868 0.028 0.000 1.129 157 T HN -0.184 nan 8.240 nan 0.000 0.480 158 P HA 0.242 nan 4.420 nan 0.000 0.275 158 P C 0.131 177.447 177.300 0.028 0.000 1.227 158 P CA -0.176 62.930 63.100 0.010 0.000 0.781 158 P CB 0.889 32.588 31.700 -0.003 0.000 0.906 159 S N 1.760 117.480 115.700 0.033 0.000 2.645 159 S HA 0.416 4.886 4.470 0.000 0.000 0.266 159 S C 1.589 176.205 174.600 0.027 0.000 1.258 159 S CA -0.075 58.149 58.200 0.039 0.000 0.990 159 S CB 0.654 63.878 63.200 0.039 0.000 0.967 159 S HN 0.498 nan 8.310 nan 0.000 0.556 160 A N 0.565 123.402 122.820 0.028 0.000 1.933 160 A HA -0.031 4.289 4.320 0.000 0.000 0.218 160 A C 2.025 179.618 177.584 0.016 0.000 1.175 160 A CA 1.575 53.625 52.037 0.021 0.000 0.628 160 A CB -1.058 17.956 19.000 0.022 0.000 0.814 160 A HN 0.925 nan 8.150 nan 0.000 0.444 161 L N -0.227 121.007 121.223 0.018 0.000 2.017 161 L HA -0.055 4.285 4.340 0.000 0.000 0.208 161 L C 2.648 179.527 176.870 0.015 0.000 1.073 161 L CA 2.321 57.170 54.840 0.016 0.000 0.745 161 L CB -0.866 41.203 42.059 0.016 0.000 0.894 161 L HN 0.323 nan 8.230 nan 0.000 0.432 162 A N -0.371 122.459 122.820 0.016 0.000 1.902 162 A HA -0.157 4.163 4.320 0.000 0.000 0.217 162 A C 2.279 179.868 177.584 0.008 0.000 1.181 162 A CA 2.028 54.073 52.037 0.014 0.000 0.623 162 A CB -0.859 18.149 19.000 0.014 0.000 0.818 162 A HN 0.525 nan 8.150 nan 0.000 0.443 163 I N -0.948 119.624 120.570 0.004 0.000 2.179 163 I HA -0.287 3.884 4.170 0.000 0.000 0.242 163 I C 2.753 178.865 176.117 -0.008 0.000 1.088 163 I CA 1.836 63.133 61.300 -0.005 0.000 1.357 163 I CB -0.275 37.721 38.000 -0.007 0.000 1.051 163 I HN 0.480 nan 8.210 nan 0.000 0.409 164 M N 0.706 120.305 119.600 -0.001 0.000 2.059 164 M HA -0.264 4.216 4.480 0.000 0.000 0.259 164 M C 2.322 178.622 176.300 0.000 0.000 1.072 164 M CA 2.185 57.485 55.300 0.000 0.000 1.117 164 M CB -0.231 32.374 32.600 0.008 0.000 1.320 164 M HN 0.110 nan 8.290 nan 0.000 0.408 165 E N 0.979 121.184 120.200 0.009 0.000 2.058 165 E HA -0.220 4.130 4.350 0.000 0.000 0.194 165 E C 1.551 178.160 176.600 0.015 0.000 0.997 165 E CA 2.091 58.501 56.400 0.017 0.000 0.801 165 E CB -0.538 29.177 29.700 0.025 0.000 0.746 165 E HN 0.562 nan 8.360 nan 0.000 0.450 166 N N -0.207 118.502 118.700 0.015 0.000 2.244 166 N HA -0.107 4.633 4.740 0.000 0.000 0.183 166 N C 1.582 177.081 175.510 -0.018 0.000 1.016 166 N CA 1.241 54.305 53.050 0.023 0.000 0.866 166 N CB -0.172 38.330 38.487 0.025 0.000 0.980 166 N HN 0.326 nan 8.380 nan 0.000 0.430 167 A N 1.177 123.970 122.820 -0.045 0.000 1.898 167 A HA -0.134 4.186 4.320 0.000 0.000 0.216 167 A C 2.113 179.611 177.584 -0.143 0.000 1.181 167 A CA 1.417 53.398 52.037 -0.093 0.000 0.620 167 A CB -0.638 18.316 19.000 -0.077 0.000 0.819 167 A HN 0.282 nan 8.150 nan 0.000 0.442 168 N N -0.268 118.370 118.700 -0.103 0.000 2.142 168 N HA -0.127 4.614 4.740 0.000 0.000 0.186 168 N C 1.555 176.938 175.510 -0.213 0.000 1.023 168 N CA 1.552 54.519 53.050 -0.140 0.000 0.852 168 N CB -0.304 38.180 38.487 -0.006 0.000 0.998 168 N HN 0.154 nan 8.380 nan 0.000 0.424 169 V N 0.255 120.098 119.914 -0.119 0.000 2.515 169 V HA -0.076 4.045 4.120 0.000 0.000 0.250 169 V C 1.988 177.888 176.094 -0.322 0.000 1.058 169 V CA 1.230 63.450 62.300 -0.132 0.000 1.064 169 V CB -0.343 31.509 31.823 0.048 0.000 0.675 169 V HN 0.353 nan 8.190 nan 0.000 0.461 170 L N -0.013 121.046 121.223 -0.273 0.000 2.056 170 L HA -0.064 4.276 4.340 0.000 0.000 0.207 170 L C 2.731 179.433 176.870 -0.280 0.000 1.078 170 L CA 1.602 56.268 54.840 -0.289 0.000 0.749 170 L CB -0.696 41.265 42.059 -0.163 0.000 0.901 170 L HN 0.420 nan 8.230 nan 0.000 0.433 171 A N -0.564 122.014 122.820 -0.403 0.000 1.930 171 A HA -0.138 4.182 4.320 0.000 0.000 0.217 171 A C 2.349 179.637 177.584 -0.493 0.000 1.175 171 A CA 0.992 52.707 52.037 -0.538 0.000 0.627 171 A CB -0.298 18.149 19.000 -0.923 0.000 0.815 171 A HN 0.213 nan 8.150 nan 0.000 0.443 172 R N -1.250 118.984 120.500 -0.444 0.000 2.066 172 R HA -0.140 4.200 4.340 0.000 0.000 0.232 172 R C 2.118 178.281 176.300 -0.227 0.000 1.131 172 R CA 1.771 57.749 56.100 -0.203 0.000 0.955 172 R CB -1.210 29.016 30.300 -0.124 0.000 0.851 172 R HN 0.775 nan 8.270 nan 0.000 0.432 173 Y N 1.210 121.199 120.300 -0.518 0.000 2.097 173 Y HA -0.219 4.331 4.550 0.000 0.000 0.282 173 Y C 2.216 177.929 175.900 -0.311 0.000 1.152 173 Y CA 1.580 59.322 58.100 -0.595 0.000 1.136 173 Y CB -0.745 36.951 38.460 -1.274 0.000 0.975 173 Y HN 0.043 nan 8.280 nan 0.000 0.498 174 A N -0.168 122.155 122.820 -0.828 0.000 1.908 174 A HA -0.243 4.077 4.320 0.000 0.000 0.218 174 A C 2.546 179.902 177.584 -0.380 0.000 1.181 174 A CA 2.211 53.805 52.037 -0.738 0.000 0.627 174 A CB -1.586 17.160 19.000 -0.423 0.000 0.818 174 A HN 0.606 nan 8.150 nan 0.000 0.445 175 S N -0.379 115.179 115.700 -0.237 0.000 2.353 175 S HA -0.159 4.311 4.470 0.000 0.000 0.222 175 S C 1.904 176.453 174.600 -0.086 0.000 1.035 175 S CA 1.638 59.780 58.200 -0.097 0.000 1.025 175 S CB -0.521 62.671 63.200 -0.014 0.000 0.902 175 S HN 0.499 nan 8.310 nan 0.000 0.440 176 I N 0.842 121.350 120.570 -0.103 0.000 2.286 176 I HA -0.215 3.955 4.170 0.000 0.000 0.248 176 I C 2.550 178.632 176.117 -0.058 0.000 1.115 176 I CA 0.861 62.129 61.300 -0.054 0.000 1.392 176 I CB -0.637 37.349 38.000 -0.024 0.000 1.065 176 I HN 0.434 nan 8.210 nan 0.000 0.418 177 C N 0.469 119.686 119.300 -0.139 0.000 2.432 177 C HA -0.169 4.291 4.460 0.000 0.000 0.277 177 C C 2.860 177.819 174.990 -0.051 0.000 1.249 177 C CA 0.827 59.782 59.018 -0.104 0.000 1.725 177 C CB -1.060 26.532 27.740 -0.246 0.000 2.028 177 C HN 0.519 nan 8.230 nan 0.000 0.477 178 Q N -0.089 119.672 119.800 -0.066 0.000 2.170 178 Q HA -0.201 4.139 4.340 0.000 0.000 0.203 178 Q C 2.263 178.267 176.000 0.006 0.000 0.976 178 Q CA 1.098 56.897 55.803 -0.006 0.000 0.858 178 Q CB -0.300 28.446 28.738 0.014 0.000 0.907 178 Q HN 0.699 nan 8.270 nan 0.000 0.433 179 Q N 0.214 120.012 119.800 -0.003 0.000 2.230 179 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 179 Q C 0.867 176.874 176.000 0.011 0.000 0.963 179 Q CA 0.736 56.541 55.803 0.004 0.000 0.866 179 Q CB 0.053 28.793 28.738 0.004 0.000 0.931 179 Q HN 0.414 nan 8.270 nan 0.000 0.452 180 N N -0.163 118.547 118.700 0.017 0.000 2.320 180 N HA 0.092 4.832 4.740 0.000 0.000 0.237 180 N C 0.303 175.836 175.510 0.039 0.000 1.129 180 N CA 0.520 53.588 53.050 0.030 0.000 0.854 180 N CB 0.964 39.478 38.487 0.045 0.000 1.083 180 N HN 0.264 nan 8.380 nan 0.000 0.504 181 G N 1.408 110.228 108.800 0.033 0.000 2.258 181 G HA2 -0.275 3.685 3.960 0.000 0.000 0.274 181 G HA3 -0.275 3.685 3.960 0.000 0.000 0.274 181 G C 0.033 174.969 174.900 0.060 0.000 1.021 181 G CA 0.137 45.263 45.100 0.043 0.000 0.798 181 G HN 0.388 nan 8.290 nan 0.000 0.507 182 I N 0.489 121.095 120.570 0.060 0.000 2.362 182 I HA 0.297 4.467 4.170 0.000 0.000 0.289 182 I C 0.532 176.692 176.117 0.070 0.000 0.994 182 I CA -1.115 60.232 61.300 0.079 0.000 1.158 182 I CB 1.958 40.011 38.000 0.088 0.000 1.315 182 I HN -0.152 nan 8.210 nan 0.000 0.451 183 V N 8.901 128.881 119.914 0.110 0.000 2.439 183 V HA 0.166 4.286 4.120 0.000 0.000 0.271 183 V C -1.918 174.236 176.094 0.099 0.000 1.040 183 V CA -1.228 61.125 62.300 0.087 0.000 1.002 183 V CB 0.528 32.403 31.823 0.088 0.000 1.000 183 V HN 0.569 nan 8.190 nan 0.000 0.477 184 P HA 0.340 nan 4.420 nan 0.000 0.292 184 P C -0.905 176.461 177.300 0.109 0.000 1.287 184 P CA -0.431 62.667 63.100 -0.002 0.000 0.800 184 P CB 1.433 32.878 31.700 -0.426 0.000 0.945 185 I N 4.254 124.991 120.570 0.278 0.000 2.325 185 I HA 0.136 4.306 4.170 0.000 0.000 0.291 185 I C 0.564 176.829 176.117 0.247 0.000 1.019 185 I CA -0.812 60.594 61.300 0.177 0.000 1.302 185 I CB 0.949 39.047 38.000 0.164 0.000 1.401 185 I HN 0.081 nan 8.210 nan 0.000 0.485 186 V N 7.376 127.361 119.914 0.118 0.000 2.408 186 V HA 0.177 4.297 4.120 0.000 0.000 0.267 186 V C 0.539 176.652 176.094 0.032 0.000 1.047 186 V CA -0.428 61.926 62.300 0.091 0.000 0.937 186 V CB 0.820 32.610 31.823 -0.055 0.000 0.999 186 V HN 0.751 nan 8.190 nan 0.000 0.472 187 Q N 7.871 127.707 119.800 0.061 0.000 2.700 187 Q HA 0.327 4.667 4.340 0.000 0.000 0.249 187 Q C -2.543 173.476 176.000 0.031 0.000 1.033 187 Q CA -1.720 54.103 55.803 0.035 0.000 0.804 187 Q CB 1.796 30.562 28.738 0.046 0.000 1.164 187 Q HN 0.523 nan 8.270 nan 0.000 0.500 188 P HA 0.131 nan 4.420 nan 0.000 0.234 188 P C -0.876 176.423 177.300 -0.000 0.000 1.799 188 P CA -0.119 62.980 63.100 -0.003 0.000 1.118 188 P CB 0.261 31.941 31.700 -0.035 0.000 1.827 189 E N 3.743 123.949 120.200 0.009 0.000 2.166 189 E HA 0.180 4.530 4.350 0.000 0.000 0.279 189 E C -0.424 176.178 176.600 0.003 0.000 1.095 189 E CA -0.507 55.901 56.400 0.013 0.000 0.888 189 E CB 0.220 29.930 29.700 0.017 0.000 1.041 189 E HN 0.398 nan 8.360 nan 0.000 0.414 190 I N 5.893 126.463 120.570 0.001 0.000 2.301 190 I HA 0.061 4.231 4.170 0.000 0.000 0.292 190 I C -0.297 175.809 176.117 -0.019 0.000 1.046 190 I CA -0.864 60.425 61.300 -0.018 0.000 1.282 190 I CB 0.535 38.516 38.000 -0.032 0.000 1.409 190 I HN 0.431 nan 8.210 nan 0.000 0.484 191 L N 10.299 131.509 121.223 -0.023 0.000 2.540 191 L HA 0.056 4.396 4.340 0.000 0.000 0.276 191 L C -1.195 175.649 176.870 -0.043 0.000 1.212 191 L CA -0.985 53.840 54.840 -0.025 0.000 0.893 191 L CB -0.355 41.694 42.059 -0.017 0.000 1.138 191 L HN 0.457 nan 8.230 nan 0.000 0.491 192 P HA 0.043 nan 4.420 nan 0.000 0.255 192 P C -0.393 176.643 177.300 -0.440 0.000 1.427 192 P CA -0.122 62.806 63.100 -0.286 0.000 0.863 192 P CB 0.318 31.716 31.700 -0.504 0.000 1.444 193 D N 0.695 120.997 120.400 -0.164 0.000 2.302 193 D HA 0.418 5.059 4.640 0.000 0.000 0.248 193 D C 1.129 177.402 176.300 -0.046 0.000 1.094 193 D CA 0.991 54.925 54.000 -0.109 0.000 0.897 193 D CB 1.562 42.347 40.800 -0.026 0.000 1.200 193 D HN 0.151 nan 8.370 nan 0.000 0.429 194 G N 1.977 110.712 108.800 -0.108 0.000 2.434 194 G HA2 -0.136 3.824 3.960 0.000 0.000 0.671 194 G HA3 -0.136 3.824 3.960 0.000 0.000 0.671 194 G C -0.414 174.325 174.900 -0.268 0.000 1.280 194 G CA -0.156 44.886 45.100 -0.097 0.000 0.975 194 G HN 0.525 nan 8.290 nan 0.000 0.510 195 D N -0.891 119.381 120.400 -0.213 0.000 2.501 195 D HA 0.117 4.757 4.640 0.000 0.000 0.224 195 D C 1.017 177.180 176.300 -0.229 0.000 1.202 195 D CA 0.271 54.115 54.000 -0.260 0.000 0.829 195 D CB -0.748 39.950 40.800 -0.170 0.000 1.023 195 D HN 0.934 nan 8.370 nan 0.000 0.499 196 H N 0.247 119.270 119.070 -0.079 0.000 2.836 196 H HA 0.193 4.749 4.556 0.000 0.000 0.368 196 H C 0.010 175.310 175.328 -0.045 0.000 1.164 196 H CA -0.007 56.006 56.048 -0.059 0.000 1.425 196 H CB 0.791 30.514 29.762 -0.066 0.000 1.414 196 H HN 0.074 nan 8.280 nan 0.000 0.614 197 D N 1.323 121.797 120.400 0.123 0.000 2.511 197 D HA -0.034 4.606 4.640 0.000 0.000 0.276 197 D C 1.375 177.719 176.300 0.074 0.000 1.220 197 D CA -0.823 53.240 54.000 0.104 0.000 1.077 197 D CB 0.663 41.565 40.800 0.170 0.000 1.126 197 D HN 0.453 nan 8.370 nan 0.000 0.583 198 L N -0.176 120.990 121.223 -0.096 0.000 2.005 198 L HA -0.105 4.235 4.340 0.000 0.000 0.207 198 L C 2.031 178.878 176.870 -0.038 0.000 1.072 198 L CA 1.843 56.539 54.840 -0.241 0.000 0.744 198 L CB -0.816 40.868 42.059 -0.625 0.000 0.895 198 L HN 0.262 nan 8.230 nan 0.000 0.433 199 K N -0.330 120.091 120.400 0.036 0.000 2.074 199 K HA -0.245 4.075 4.320 0.000 0.000 0.209 199 K C 2.290 178.929 176.600 0.065 0.000 1.048 199 K CA 1.529 57.852 56.287 0.060 0.000 0.926 199 K CB -0.461 32.079 32.500 0.066 0.000 0.713 199 K HN 0.221 nan 8.250 nan 0.000 0.444 200 R N 1.281 121.811 120.500 0.049 0.000 2.082 200 R HA -0.127 4.213 4.340 0.000 0.000 0.234 200 R C 2.509 178.807 176.300 -0.004 0.000 1.136 200 R CA 1.943 58.054 56.100 0.019 0.000 0.935 200 R CB -1.305 28.999 30.300 0.007 0.000 0.842 200 R HN 0.330 nan 8.270 nan 0.000 0.430 201 C N 0.582 119.850 119.300 -0.053 0.000 2.413 201 C HA -0.113 4.347 4.460 0.000 0.000 0.277 201 C C 2.700 177.679 174.990 -0.018 0.000 1.265 201 C CA 1.574 60.532 59.018 -0.100 0.000 1.752 201 C CB -1.035 26.684 27.740 -0.035 0.000 1.998 201 C HN 0.681 nan 8.230 nan 0.000 0.489 202 Q N -1.602 118.211 119.800 0.022 0.000 2.079 202 Q HA -0.221 4.119 4.340 0.000 0.000 0.200 202 Q C 2.092 178.133 176.000 0.068 0.000 0.974 202 Q CA 2.002 57.830 55.803 0.041 0.000 0.840 202 Q CB -0.489 28.279 28.738 0.049 0.000 0.898 202 Q HN 0.875 nan 8.270 nan 0.000 0.430 203 Y N 0.346 120.631 120.300 -0.025 0.000 2.114 203 Y HA -0.237 4.313 4.550 0.000 0.000 0.284 203 Y C 2.057 177.939 175.900 -0.029 0.000 1.143 203 Y CA 1.784 59.872 58.100 -0.020 0.000 1.135 203 Y CB -0.368 38.080 38.460 -0.021 0.000 0.980 203 Y HN -0.070 nan 8.280 nan 0.000 0.499 204 V N -0.270 119.707 119.914 0.105 0.000 2.332 204 V HA -0.357 3.763 4.120 0.000 0.000 0.248 204 V C 2.289 178.341 176.094 -0.069 0.000 1.055 204 V CA 2.454 64.751 62.300 -0.004 0.000 1.038 204 V CB -1.218 30.596 31.823 -0.015 0.000 0.651 204 V HN 0.508 nan 8.190 nan 0.000 0.450 205 T N -0.387 114.139 114.554 -0.047 0.000 2.684 205 T HA -0.231 4.119 4.350 0.000 0.000 0.267 205 T C 1.815 176.483 174.700 -0.052 0.000 1.036 205 T CA 1.878 63.956 62.100 -0.036 0.000 1.148 205 T CB -0.260 68.604 68.868 -0.007 0.000 0.863 205 T HN 0.621 nan 8.240 nan 0.000 0.436 206 E N 0.517 120.669 120.200 -0.080 0.000 2.051 206 E HA -0.130 4.221 4.350 0.000 0.000 0.192 206 E C 2.474 178.996 176.600 -0.130 0.000 0.991 206 E CA 0.783 57.125 56.400 -0.096 0.000 0.799 206 E CB 0.002 29.629 29.700 -0.121 0.000 0.748 206 E HN 0.210 nan 8.360 nan 0.000 0.449 207 K N 0.623 120.891 120.400 -0.220 0.000 2.026 207 K HA -0.111 4.210 4.320 0.000 0.000 0.208 207 K C 2.275 178.817 176.600 -0.098 0.000 1.048 207 K CA 0.740 56.907 56.287 -0.200 0.000 0.929 207 K CB -0.848 31.489 32.500 -0.272 0.000 0.713 207 K HN 0.050 nan 8.250 nan 0.000 0.439 208 V N 2.167 122.033 119.914 -0.079 0.000 2.233 208 V HA -0.247 3.873 4.120 0.000 0.000 0.247 208 V C 2.523 178.598 176.094 -0.031 0.000 1.050 208 V CA 1.666 63.937 62.300 -0.048 0.000 1.010 208 V CB -0.552 31.245 31.823 -0.042 0.000 0.637 208 V HN 0.203 nan 8.190 nan 0.000 0.444 209 L N -0.038 121.179 121.223 -0.010 0.000 2.079 209 L HA -0.217 4.123 4.340 0.000 0.000 0.210 209 L C 2.726 179.668 176.870 0.121 0.000 1.081 209 L CA 1.572 56.448 54.840 0.059 0.000 0.752 209 L CB -0.905 41.200 42.059 0.076 0.000 0.896 209 L HN 0.399 nan 8.230 nan 0.000 0.433 210 A N 0.222 123.073 122.820 0.052 0.000 1.858 210 A HA -0.198 4.122 4.320 0.000 0.000 0.216 210 A C 2.572 180.184 177.584 0.047 0.000 1.190 210 A CA 1.921 53.990 52.037 0.054 0.000 0.617 210 A CB -0.786 18.212 19.000 -0.003 0.000 0.827 210 A HN 0.401 nan 8.150 nan 0.000 0.443 211 A N -0.637 122.184 122.820 0.003 0.000 1.902 211 A HA -0.010 4.310 4.320 0.000 0.000 0.217 211 A C 2.248 179.807 177.584 -0.041 0.000 1.181 211 A CA 1.834 53.863 52.037 -0.014 0.000 0.623 211 A CB -1.069 17.915 19.000 -0.026 0.000 0.818 211 A HN 0.416 nan 8.150 nan 0.000 0.443 212 V N -1.439 118.426 119.914 -0.081 0.000 2.252 212 V HA -0.332 3.788 4.120 0.000 0.000 0.249 212 V C 2.381 178.292 176.094 -0.305 0.000 1.056 212 V CA 2.287 64.460 62.300 -0.212 0.000 1.022 212 V CB -1.069 30.579 31.823 -0.291 0.000 0.641 212 V HN 0.690 nan 8.190 nan 0.000 0.445 213 Y N -0.178 120.092 120.300 -0.050 0.000 2.352 213 Y HA -0.123 4.427 4.550 0.000 0.000 0.292 213 Y C 2.544 178.430 175.900 -0.023 0.000 1.136 213 Y CA 1.549 59.625 58.100 -0.040 0.000 1.227 213 Y CB -0.103 38.335 38.460 -0.037 0.000 0.991 213 Y HN 0.092 nan 8.280 nan 0.000 0.545 214 K N 0.717 121.165 120.400 0.080 0.000 2.155 214 K HA -0.062 4.258 4.320 0.000 0.000 0.203 214 K C 2.089 178.705 176.600 0.027 0.000 1.052 214 K CA 1.078 57.399 56.287 0.056 0.000 0.948 214 K CB -0.208 32.317 32.500 0.041 0.000 0.728 214 K HN 0.274 nan 8.250 nan 0.000 0.448 215 A N 1.647 124.459 122.820 -0.012 0.000 1.898 215 A HA -0.074 4.247 4.320 0.000 0.000 0.216 215 A C 2.312 179.890 177.584 -0.011 0.000 1.181 215 A CA 1.009 53.041 52.037 -0.008 0.000 0.620 215 A CB -0.530 18.414 19.000 -0.093 0.000 0.819 215 A HN 0.290 nan 8.150 nan 0.000 0.442 216 L N -0.602 120.567 121.223 -0.090 0.000 2.079 216 L HA -0.181 4.160 4.340 0.000 0.000 0.210 216 L C 2.913 179.791 176.870 0.014 0.000 1.081 216 L CA 1.544 56.336 54.840 -0.080 0.000 0.752 216 L CB -0.512 41.474 42.059 -0.122 0.000 0.896 216 L HN 0.517 nan 8.230 nan 0.000 0.433 217 S N -0.176 115.549 115.700 0.041 0.000 2.356 217 S HA -0.200 4.270 4.470 0.000 0.000 0.223 217 S C 1.611 176.208 174.600 -0.006 0.000 1.032 217 S CA 1.622 59.858 58.200 0.059 0.000 1.005 217 S CB -0.180 63.064 63.200 0.073 0.000 0.867 217 S HN 0.400 nan 8.310 nan 0.000 0.449 218 D N 0.614 120.999 120.400 -0.024 0.000 2.123 218 D HA -0.096 4.544 4.640 0.000 0.000 0.196 218 D C 1.453 177.463 176.300 -0.484 0.000 0.992 218 D CA 1.217 55.131 54.000 -0.145 0.000 0.833 218 D CB -0.573 40.208 40.800 -0.031 0.000 0.954 218 D HN 0.636 nan 8.370 nan 0.000 0.455 219 H N -0.592 118.250 119.070 -0.381 0.000 2.533 219 H HA 0.049 4.605 4.556 0.000 0.000 0.271 219 H C -0.226 174.900 175.328 -0.335 0.000 1.000 219 H CA 0.102 55.919 56.048 -0.386 0.000 1.149 219 H CB -0.150 29.500 29.762 -0.186 0.000 1.375 219 H HN 0.415 nan 8.280 nan 0.000 0.582 220 H N -0.274 118.857 119.070 0.102 0.000 2.680 220 H HA -0.125 4.431 4.556 0.000 0.000 0.328 220 H C -0.347 175.033 175.328 0.087 0.000 1.139 220 H CA -0.131 55.965 56.048 0.080 0.000 1.124 220 H CB -1.655 28.142 29.762 0.059 0.000 1.584 220 H HN 0.253 nan 8.280 nan 0.000 0.410 221 I N 1.162 121.817 120.570 0.141 0.000 2.396 221 I HA 0.023 4.194 4.170 0.000 0.000 0.292 221 I C 0.842 177.057 176.117 0.164 0.000 0.999 221 I CA -0.674 60.693 61.300 0.111 0.000 1.310 221 I CB 0.313 38.324 38.000 0.019 0.000 1.404 221 I HN 0.294 nan 8.210 nan 0.000 0.496 222 Y N 6.614 126.936 120.300 0.038 0.000 2.620 222 Y HA 0.159 4.709 4.550 0.000 0.000 0.352 222 Y C 0.965 176.891 175.900 0.043 0.000 1.140 222 Y CA -0.049 58.076 58.100 0.042 0.000 1.529 222 Y CB 0.269 38.748 38.460 0.032 0.000 1.321 222 Y HN 0.511 nan 8.280 nan 0.000 0.501 223 L N 3.144 124.285 121.223 -0.136 0.000 2.081 223 L HA -0.247 4.094 4.340 0.000 0.000 0.212 223 L C 1.773 178.461 176.870 -0.303 0.000 1.080 223 L CA 1.567 56.324 54.840 -0.137 0.000 0.754 223 L CB -0.193 41.859 42.059 -0.010 0.000 0.893 223 L HN 0.512 nan 8.230 nan 0.000 0.433 224 E N 0.271 120.079 120.200 -0.653 0.000 2.118 224 E HA -0.142 4.209 4.350 0.000 0.000 0.195 224 E C 1.731 178.077 176.600 -0.424 0.000 0.992 224 E CA 1.156 57.212 56.400 -0.573 0.000 0.804 224 E CB -0.291 28.957 29.700 -0.753 0.000 0.741 224 E HN 0.430 nan 8.360 nan 0.000 0.458 225 G N 0.607 109.076 108.800 -0.551 0.000 3.530 225 G HA2 0.155 4.115 3.960 0.000 0.000 0.269 225 G HA3 0.155 4.115 3.960 0.000 0.000 0.269 225 G C -0.139 174.740 174.900 -0.036 0.000 1.314 225 G CA 0.430 45.504 45.100 -0.042 0.000 1.441 225 G HN 0.225 nan 8.290 nan 0.000 0.595 226 T N -2.589 111.909 114.554 -0.092 0.000 2.787 226 T HA 0.744 5.094 4.350 0.000 0.000 0.297 226 T C -1.042 173.602 174.700 -0.094 0.000 1.221 226 T CA -0.887 61.170 62.100 -0.071 0.000 1.006 226 T CB 2.116 70.945 68.868 -0.066 0.000 1.328 226 T HN -0.006 nan 8.240 nan 0.000 0.509 227 L N 0.876 122.045 121.223 -0.091 0.000 2.445 227 L HA 0.657 4.997 4.340 0.000 0.000 0.262 227 L C -1.496 175.305 176.870 -0.114 0.000 0.974 227 L CA -1.242 53.518 54.840 -0.134 0.000 0.822 227 L CB 2.305 44.252 42.059 -0.186 0.000 1.339 227 L HN 0.673 nan 8.230 nan 0.000 0.409 228 L N 3.080 124.207 121.223 -0.161 0.000 2.272 228 L HA 0.400 4.740 4.340 0.000 0.000 0.289 228 L C -0.225 176.512 176.870 -0.222 0.000 1.032 228 L CA 0.003 54.745 54.840 -0.164 0.000 0.810 228 L CB 0.996 42.947 42.059 -0.180 0.000 1.205 228 L HN 0.527 nan 8.230 nan 0.000 0.422 229 K N 7.734 128.046 120.400 -0.146 0.000 2.360 229 K HA 0.483 4.803 4.320 0.000 0.000 0.235 229 K C -2.639 173.904 176.600 -0.095 0.000 1.077 229 K CA -1.641 54.567 56.287 -0.131 0.000 1.035 229 K CB 0.632 33.106 32.500 -0.044 0.000 1.623 229 K HN 0.443 nan 8.250 nan 0.000 0.462 230 P HA 0.159 nan 4.420 nan 0.000 0.286 230 P C -1.246 176.139 177.300 0.140 0.000 1.292 230 P CA -0.668 62.406 63.100 -0.043 0.000 0.842 230 P CB 0.932 32.566 31.700 -0.110 0.000 1.207 231 N N 0.706 119.503 118.700 0.162 0.000 2.515 231 N HA 0.222 4.962 4.740 0.000 0.000 0.279 231 N C 0.025 175.696 175.510 0.267 0.000 1.164 231 N CA -0.475 52.694 53.050 0.199 0.000 0.982 231 N CB 0.638 39.181 38.487 0.095 0.000 1.170 231 N HN 0.400 nan 8.380 nan 0.000 0.474 232 M N 0.938 120.649 119.600 0.185 0.000 2.242 232 M HA 0.088 4.568 4.480 0.000 0.000 0.344 232 M C -0.159 176.151 176.300 0.016 0.000 1.140 232 M CA -0.587 54.721 55.300 0.012 0.000 1.160 232 M CB 1.147 33.649 32.600 -0.162 0.000 1.491 232 M HN 0.254 nan 8.290 nan 0.000 0.459 233 V N 3.228 123.141 119.914 -0.000 0.000 2.397 233 V HA 0.181 4.301 4.120 0.000 0.000 0.262 233 V C 0.452 176.509 176.094 -0.063 0.000 1.047 233 V CA 0.067 62.359 62.300 -0.013 0.000 1.003 233 V CB -0.390 31.432 31.823 -0.002 0.000 1.037 233 V HN 0.981 nan 8.190 nan 0.000 0.480 234 T N 4.460 118.976 114.554 -0.064 0.000 2.883 234 T HA 0.647 4.998 4.350 0.000 0.000 0.301 234 T C -3.026 171.602 174.700 -0.120 0.000 1.158 234 T CA -2.056 59.973 62.100 -0.118 0.000 1.007 234 T CB 2.755 71.584 68.868 -0.065 0.000 1.186 234 T HN 0.352 nan 8.240 nan 0.000 0.499 235 P HA 0.326 nan 4.420 nan 0.000 0.274 235 P C 0.594 177.710 177.300 -0.306 0.000 1.246 235 P CA -0.050 62.907 63.100 -0.239 0.000 0.795 235 P CB 0.170 31.694 31.700 -0.293 0.000 1.006 236 G N 0.361 108.712 108.800 -0.747 0.000 2.554 236 G HA2 -0.054 3.906 3.960 0.000 0.000 0.238 236 G HA3 -0.054 3.906 3.960 0.000 0.000 0.238 236 G C 0.893 175.544 174.900 -0.416 0.000 1.259 236 G CA -0.089 44.478 45.100 -0.888 0.000 0.843 236 G HN 0.551 nan 8.290 nan 0.000 0.582 237 H N 1.552 120.420 119.070 -0.336 0.000 2.457 237 H HA -0.082 4.474 4.556 0.000 0.000 0.297 237 H C 2.475 177.414 175.328 -0.648 0.000 1.092 237 H CA 1.343 57.186 56.048 -0.343 0.000 1.309 237 H CB -0.087 29.524 29.762 -0.251 0.000 1.382 237 H HN 0.520 nan 8.280 nan 0.000 0.535 238 A N -0.138 122.349 122.820 -0.555 0.000 2.267 238 A HA 0.067 4.387 4.320 0.000 0.000 0.213 238 A C 1.140 178.448 177.584 -0.460 0.000 1.192 238 A CA -0.215 51.313 52.037 -0.849 0.000 0.851 238 A CB -0.360 18.333 19.000 -0.511 0.000 0.881 238 A HN 0.381 nan 8.150 nan 0.000 0.494 239 C N 1.978 121.091 119.300 -0.312 0.000 2.563 239 C HA 0.229 4.689 4.460 0.000 0.000 0.411 239 C C 2.285 177.253 174.990 -0.036 0.000 1.386 239 C CA 1.034 59.965 59.018 -0.146 0.000 1.703 239 C CB -0.393 27.287 27.740 -0.100 0.000 2.596 239 C HN 0.669 nan 8.230 nan 0.000 0.605 240 T N 2.032 116.584 114.554 -0.003 0.000 3.043 240 T HA -0.011 4.340 4.350 0.000 0.000 0.263 240 T C 0.712 175.474 174.700 0.103 0.000 1.094 240 T CA 0.537 62.674 62.100 0.062 0.000 1.127 240 T CB -0.123 68.710 68.868 -0.058 0.000 0.905 240 T HN 0.863 nan 8.240 nan 0.000 0.490 241 Q N 1.415 121.259 119.800 0.073 0.000 2.394 241 Q HA 0.356 4.696 4.340 0.000 0.000 0.248 241 Q C -0.467 175.532 176.000 -0.002 0.000 0.992 241 Q CA -0.507 55.290 55.803 -0.010 0.000 0.888 241 Q CB 0.695 29.374 28.738 -0.098 0.000 1.257 241 Q HN 0.194 nan 8.270 nan 0.000 0.462 242 K N 1.815 122.135 120.400 -0.133 0.000 2.156 242 K HA 0.387 4.707 4.320 0.000 0.000 0.254 242 K C -1.978 174.477 176.600 -0.242 0.000 0.950 242 K CA -0.237 56.019 56.287 -0.052 0.000 0.849 242 K CB 0.896 33.379 32.500 -0.029 0.000 1.100 242 K HN 0.496 nan 8.250 nan 0.000 0.434 243 Y N 0.458 120.730 120.300 -0.047 0.000 2.477 243 Y HA 0.306 4.857 4.550 0.000 0.000 0.347 243 Y C -0.035 175.795 175.900 -0.117 0.000 0.981 243 Y CA -0.819 57.246 58.100 -0.058 0.000 1.033 243 Y CB 2.174 40.606 38.460 -0.047 0.000 1.245 243 Y HN 0.716 nan 8.280 nan 0.000 0.455 244 S N 0.941 116.678 115.700 0.062 0.000 2.603 244 S HA 0.134 4.604 4.470 0.000 0.000 0.268 244 S C 0.659 175.238 174.600 -0.035 0.000 1.317 244 S CA -0.492 57.696 58.200 -0.019 0.000 1.012 244 S CB 0.548 63.770 63.200 0.037 0.000 0.926 244 S HN 0.792 nan 8.310 nan 0.000 0.539 245 H N 1.065 120.172 119.070 0.062 0.000 2.456 245 H HA -0.029 4.527 4.556 0.000 0.000 0.296 245 H C 1.412 176.762 175.328 0.037 0.000 1.079 245 H CA 1.752 57.826 56.048 0.042 0.000 1.322 245 H CB -0.063 29.718 29.762 0.031 0.000 1.388 245 H HN 0.704 nan 8.280 nan 0.000 0.538 246 E N 0.654 120.945 120.200 0.152 0.000 2.274 246 E HA -0.064 4.286 4.350 0.000 0.000 0.194 246 E C 2.048 178.699 176.600 0.085 0.000 0.996 246 E CA 0.378 56.840 56.400 0.103 0.000 0.840 246 E CB 0.082 29.833 29.700 0.085 0.000 0.772 246 E HN 0.565 nan 8.360 nan 0.000 0.491 247 E N -0.052 120.204 120.200 0.092 0.000 2.076 247 E HA -0.078 4.272 4.350 0.000 0.000 0.190 247 E C 1.760 178.397 176.600 0.062 0.000 0.979 247 E CA 0.421 56.883 56.400 0.103 0.000 0.807 247 E CB 0.055 29.866 29.700 0.184 0.000 0.761 247 E HN 0.180 nan 8.360 nan 0.000 0.454 248 I N 1.423 122.016 120.570 0.039 0.000 2.226 248 I HA -0.248 3.922 4.170 0.000 0.000 0.245 248 I C 2.520 178.635 176.117 -0.003 0.000 1.100 248 I CA 1.151 62.443 61.300 -0.013 0.000 1.374 248 I CB -1.382 36.613 38.000 -0.009 0.000 1.057 248 I HN 0.027 nan 8.210 nan 0.000 0.413 249 A N 0.414 123.251 122.820 0.027 0.000 1.851 249 A HA -0.276 4.044 4.320 0.000 0.000 0.216 249 A C 2.341 179.952 177.584 0.045 0.000 1.195 249 A CA 2.122 54.175 52.037 0.027 0.000 0.622 249 A CB -0.719 18.311 19.000 0.051 0.000 0.831 249 A HN 0.336 nan 8.150 nan 0.000 0.444 250 M N 0.227 119.860 119.600 0.055 0.000 2.108 250 M HA -0.107 4.373 4.480 0.000 0.000 0.261 250 M C 2.180 178.516 176.300 0.061 0.000 1.066 250 M CA 1.625 56.962 55.300 0.062 0.000 1.107 250 M CB -0.900 31.737 32.600 0.062 0.000 1.356 250 M HN 0.431 nan 8.290 nan 0.000 0.406 251 A N -1.330 121.516 122.820 0.044 0.000 1.865 251 A HA -0.186 4.134 4.320 0.000 0.000 0.217 251 A C 2.214 179.827 177.584 0.047 0.000 1.191 251 A CA 2.513 54.571 52.037 0.036 0.000 0.623 251 A CB -1.450 17.549 19.000 -0.002 0.000 0.826 251 A HN 0.548 nan 8.150 nan 0.000 0.444 252 T N -0.174 114.403 114.554 0.038 0.000 2.652 252 T HA -0.144 4.206 4.350 0.000 0.000 0.267 252 T C 1.909 176.689 174.700 0.134 0.000 1.039 252 T CA 1.792 63.934 62.100 0.070 0.000 1.153 252 T CB -0.616 68.252 68.868 -0.001 0.000 0.863 252 T HN 0.153 nan 8.240 nan 0.000 0.428 253 V N 1.725 121.726 119.914 0.144 0.000 2.343 253 V HA -0.205 3.915 4.120 0.000 0.000 0.247 253 V C 2.801 179.011 176.094 0.194 0.000 1.051 253 V CA 2.158 64.583 62.300 0.209 0.000 1.036 253 V CB -1.345 30.587 31.823 0.183 0.000 0.654 253 V HN 0.560 nan 8.190 nan 0.000 0.451 254 T N 0.571 115.203 114.554 0.130 0.000 2.708 254 T HA -0.185 4.166 4.350 0.000 0.000 0.266 254 T C 2.107 176.871 174.700 0.106 0.000 1.037 254 T CA 1.676 63.842 62.100 0.110 0.000 1.146 254 T CB -0.525 68.391 68.868 0.080 0.000 0.865 254 T HN 0.578 nan 8.240 nan 0.000 0.435 255 A N 1.381 124.254 122.820 0.088 0.000 1.883 255 A HA -0.043 4.277 4.320 0.000 0.000 0.217 255 A C 2.339 179.956 177.584 0.055 0.000 1.186 255 A CA 1.374 53.447 52.037 0.060 0.000 0.624 255 A CB -0.934 18.094 19.000 0.047 0.000 0.822 255 A HN 0.488 nan 8.150 nan 0.000 0.444 256 L N -1.293 119.971 121.223 0.068 0.000 2.093 256 L HA -0.162 4.178 4.340 0.000 0.000 0.208 256 L C 2.784 179.763 176.870 0.181 0.000 1.085 256 L CA 1.376 56.199 54.840 -0.028 0.000 0.755 256 L CB -0.469 41.461 42.059 -0.215 0.000 0.904 256 L HN 0.344 nan 8.230 nan 0.000 0.435 257 R N -0.022 120.698 120.500 0.368 0.000 2.193 257 R HA -0.095 4.245 4.340 0.000 0.000 0.229 257 R C 2.046 178.454 176.300 0.180 0.000 1.110 257 R CA 0.866 57.184 56.100 0.363 0.000 0.988 257 R CB -0.167 30.262 30.300 0.214 0.000 0.871 257 R HN 0.367 nan 8.270 nan 0.000 0.458 258 R N -0.374 120.192 120.500 0.111 0.000 2.310 258 R HA 0.031 4.371 4.340 0.000 0.000 0.202 258 R C 1.203 177.519 176.300 0.027 0.000 0.933 258 R CA 1.272 57.405 56.100 0.055 0.000 1.054 258 R CB 0.501 30.823 30.300 0.037 0.000 0.985 258 R HN 0.307 nan 8.270 nan 0.000 0.489 259 T N -4.630 109.933 114.554 0.016 0.000 3.098 259 T HA 0.144 4.494 4.350 0.000 0.000 0.256 259 T C 0.492 175.077 174.700 -0.192 0.000 0.921 259 T CA -0.276 61.800 62.100 -0.038 0.000 0.916 259 T CB 0.250 69.115 68.868 -0.004 0.000 1.246 259 T HN -0.167 nan 8.240 nan 0.000 0.511 260 V N 4.567 124.345 119.914 -0.226 0.000 2.353 260 V HA 0.393 4.513 4.120 0.000 0.000 0.264 260 V C -2.510 173.540 176.094 -0.074 0.000 1.049 260 V CA -1.931 60.071 62.300 -0.498 0.000 0.896 260 V CB 0.456 31.856 31.823 -0.706 0.000 1.025 260 V HN 0.246 nan 8.190 nan 0.000 0.475 261 P HA 0.107 nan 4.420 nan 0.000 0.267 261 P C -1.702 175.704 177.300 0.177 0.000 1.200 261 P CA -1.133 61.951 63.100 -0.026 0.000 0.772 261 P CB 0.207 31.838 31.700 -0.114 0.000 0.855 262 P HA -0.174 nan 4.420 nan 0.000 0.225 262 P C 0.901 178.244 177.300 0.072 0.000 1.148 262 P CA 1.241 64.349 63.100 0.013 0.000 0.779 262 P CB -0.270 31.354 31.700 -0.127 0.000 0.780 263 A N 0.185 123.032 122.820 0.045 0.000 2.015 263 A HA -0.024 4.296 4.320 0.000 0.000 0.219 263 A C 1.299 178.886 177.584 0.005 0.000 1.163 263 A CA 0.598 52.641 52.037 0.010 0.000 0.646 263 A CB -1.217 17.773 19.000 -0.016 0.000 0.806 263 A HN 0.090 nan 8.150 nan 0.000 0.448 264 V N 1.613 121.555 119.914 0.047 0.000 2.458 264 V HA -0.023 4.097 4.120 0.000 0.000 0.287 264 V C 1.658 177.762 176.094 0.016 0.000 1.009 264 V CA 0.891 63.192 62.300 0.003 0.000 1.091 264 V CB 0.235 32.020 31.823 -0.064 0.000 0.960 264 V HN 0.568 nan 8.190 nan 0.000 0.476 265 T N 3.816 118.313 114.554 -0.096 0.000 2.720 265 T HA 0.027 4.377 4.350 0.000 0.000 0.268 265 T C 0.809 175.414 174.700 -0.158 0.000 1.037 265 T CA 1.565 63.541 62.100 -0.206 0.000 1.144 265 T CB -0.052 68.591 68.868 -0.375 0.000 0.864 265 T HN 0.976 nan 8.240 nan 0.000 0.444 266 G N -0.832 107.880 108.800 -0.146 0.000 2.623 266 G HA2 0.513 4.473 3.960 0.000 0.000 0.290 266 G HA3 0.513 4.473 3.960 0.000 0.000 0.290 266 G C -2.103 172.657 174.900 -0.233 0.000 1.437 266 G CA -0.633 44.379 45.100 -0.147 0.000 0.798 266 G HN 0.063 nan 8.290 nan 0.000 0.488 267 V N 1.329 121.079 119.914 -0.274 0.000 2.380 267 V HA 0.526 4.646 4.120 0.000 0.000 0.286 267 V C 0.014 175.834 176.094 -0.457 0.000 1.015 267 V CA -0.527 61.499 62.300 -0.456 0.000 0.834 267 V CB 1.378 32.824 31.823 -0.629 0.000 1.009 267 V HN 1.049 nan 8.190 nan 0.000 0.428 268 T N 1.936 116.249 114.554 -0.403 0.000 2.853 268 T HA 0.613 4.963 4.350 0.000 0.000 0.317 268 T C -0.393 174.174 174.700 -0.222 0.000 1.059 268 T CA -0.378 61.547 62.100 -0.292 0.000 0.954 268 T CB -0.094 68.615 68.868 -0.266 0.000 0.994 268 T HN 0.123 nan 8.240 nan 0.000 0.479 269 F N 2.329 122.280 119.950 0.002 0.000 2.506 269 F HA 0.354 4.882 4.527 0.000 0.000 0.351 269 F C 0.841 176.788 175.800 0.245 0.000 1.136 269 F CA -0.871 57.199 58.000 0.116 0.000 1.298 269 F CB 0.355 39.466 39.000 0.185 0.000 1.145 269 F HN 0.410 nan 8.300 nan 0.000 0.593 270 L N 1.647 123.144 121.223 0.456 0.000 2.421 270 L HA 0.216 4.556 4.340 0.000 0.000 0.263 270 L C 1.208 178.298 176.870 0.366 0.000 1.122 270 L CA -0.050 55.014 54.840 0.374 0.000 0.804 270 L CB 1.227 43.416 42.059 0.217 0.000 1.150 270 L HN 0.677 nan 8.230 nan 0.000 0.457 271 S N 0.715 116.531 115.700 0.194 0.000 2.414 271 S HA -0.001 4.469 4.470 0.000 0.000 0.227 271 S C 1.247 175.841 174.600 -0.010 0.000 1.022 271 S CA 0.624 58.749 58.200 -0.124 0.000 0.958 271 S CB -0.079 62.951 63.200 -0.284 0.000 0.797 271 S HN 1.038 nan 8.310 nan 0.000 0.493 272 G N 1.120 109.955 108.800 0.058 0.000 2.338 272 G HA2 -0.020 3.940 3.960 0.000 0.000 0.296 272 G HA3 -0.020 3.940 3.960 0.000 0.000 0.296 272 G C 0.909 175.862 174.900 0.088 0.000 1.040 272 G CA 0.302 45.449 45.100 0.078 0.000 1.004 272 G HN 1.348 nan 8.290 nan 0.000 0.509 273 G N -1.837 106.989 108.800 0.043 0.000 2.168 273 G HA2 -0.294 3.667 3.960 0.000 0.000 0.263 273 G HA3 -0.294 3.667 3.960 0.000 0.000 0.263 273 G C 0.466 175.348 174.900 -0.030 0.000 0.977 273 G CA 1.152 46.263 45.100 0.017 0.000 0.659 273 G HN 1.105 nan 8.290 nan 0.000 0.533 274 Q N 0.621 120.396 119.800 -0.042 0.000 2.368 274 Q HA 0.505 4.845 4.340 0.000 0.000 0.237 274 Q C 1.156 177.103 176.000 -0.088 0.000 0.987 274 Q CA 0.276 56.042 55.803 -0.062 0.000 0.896 274 Q CB 0.880 29.569 28.738 -0.083 0.000 1.241 274 Q HN 0.656 nan 8.270 nan 0.000 0.485 275 S N 0.405 116.068 115.700 -0.063 0.000 2.608 275 S HA 0.037 4.507 4.470 0.000 0.000 0.261 275 S C 0.693 175.241 174.600 -0.085 0.000 1.314 275 S CA -0.490 57.677 58.200 -0.055 0.000 0.992 275 S CB 0.846 64.032 63.200 -0.024 0.000 0.935 275 S HN 0.661 nan 8.310 nan 0.000 0.564 276 E N 0.521 120.681 120.200 -0.067 0.000 2.058 276 E HA -0.214 4.136 4.350 0.000 0.000 0.194 276 E C 1.868 178.428 176.600 -0.067 0.000 0.997 276 E CA 1.569 57.922 56.400 -0.078 0.000 0.801 276 E CB -0.194 29.487 29.700 -0.032 0.000 0.746 276 E HN 0.813 nan 8.360 nan 0.000 0.450 277 E N 1.084 121.272 120.200 -0.020 0.000 2.106 277 E HA -0.192 4.158 4.350 0.000 0.000 0.192 277 E C 1.826 178.428 176.600 0.003 0.000 0.984 277 E CA 1.172 57.583 56.400 0.019 0.000 0.806 277 E CB -0.000 29.721 29.700 0.035 0.000 0.750 277 E HN 0.251 nan 8.360 nan 0.000 0.458 278 E N -0.622 119.572 120.200 -0.011 0.000 2.110 278 E HA -0.187 4.163 4.350 0.000 0.000 0.193 278 E C 1.876 178.458 176.600 -0.030 0.000 0.988 278 E CA 0.970 57.375 56.400 0.008 0.000 0.804 278 E CB -0.171 29.554 29.700 0.042 0.000 0.745 278 E HN 0.316 nan 8.360 nan 0.000 0.458 279 A N 0.382 123.137 122.820 -0.109 0.000 1.902 279 A HA -0.156 4.164 4.320 0.000 0.000 0.217 279 A C 2.357 179.912 177.584 -0.048 0.000 1.181 279 A CA 1.741 53.660 52.037 -0.197 0.000 0.623 279 A CB -0.498 18.155 19.000 -0.578 0.000 0.818 279 A HN 0.241 nan 8.150 nan 0.000 0.443 280 S N -0.095 115.580 115.700 -0.043 0.000 2.343 280 S HA -0.117 4.353 4.470 0.000 0.000 0.219 280 S C 1.844 176.485 174.600 0.070 0.000 1.033 280 S CA 1.478 59.665 58.200 -0.023 0.000 1.014 280 S CB -0.538 62.585 63.200 -0.128 0.000 0.915 280 S HN 0.538 nan 8.310 nan 0.000 0.435 281 I N 2.181 122.780 120.570 0.049 0.000 2.151 281 I HA -0.271 3.899 4.170 0.000 0.000 0.243 281 I C 2.233 178.304 176.117 -0.078 0.000 1.080 281 I CA 1.116 62.375 61.300 -0.068 0.000 1.339 281 I CB -0.574 37.222 38.000 -0.340 0.000 1.039 281 I HN 0.239 nan 8.210 nan 0.000 0.409 282 N N 0.705 119.383 118.700 -0.036 0.000 2.120 282 N HA -0.170 4.570 4.740 0.000 0.000 0.188 282 N C 1.764 177.274 175.510 -0.000 0.000 1.024 282 N CA 1.168 54.233 53.050 0.026 0.000 0.852 282 N CB -0.443 38.065 38.487 0.036 0.000 1.003 282 N HN 0.203 nan 8.380 nan 0.000 0.424 283 L N 1.319 122.561 121.223 0.033 0.000 2.046 283 L HA -0.081 4.260 4.340 0.000 0.000 0.208 283 L C 1.788 178.706 176.870 0.080 0.000 1.077 283 L CA 1.636 56.518 54.840 0.070 0.000 0.747 283 L CB -1.013 41.147 42.059 0.168 0.000 0.896 283 L HN 0.125 nan 8.230 nan 0.000 0.432 284 N N -0.389 118.362 118.700 0.085 0.000 2.106 284 N HA -0.143 4.597 4.740 0.000 0.000 0.188 284 N C 1.842 177.395 175.510 0.071 0.000 1.029 284 N CA 1.540 54.650 53.050 0.100 0.000 0.848 284 N CB -0.238 38.336 38.487 0.145 0.000 1.007 284 N HN 0.447 nan 8.380 nan 0.000 0.423 285 A N 0.596 123.446 122.820 0.049 0.000 1.908 285 A HA -0.111 4.209 4.320 0.000 0.000 0.218 285 A C 2.280 179.898 177.584 0.056 0.000 1.181 285 A CA 1.259 53.327 52.037 0.051 0.000 0.627 285 A CB -0.850 18.189 19.000 0.065 0.000 0.818 285 A HN 0.415 nan 8.150 nan 0.000 0.445 286 I N -0.013 120.583 120.570 0.045 0.000 2.127 286 I HA -0.270 3.901 4.170 0.000 0.000 0.241 286 I C 1.893 178.070 176.117 0.101 0.000 1.075 286 I CA 1.356 62.690 61.300 0.057 0.000 1.334 286 I CB -0.472 37.533 38.000 0.009 0.000 1.040 286 I HN 0.342 nan 8.210 nan 0.000 0.405 287 N N 0.773 119.536 118.700 0.106 0.000 2.550 287 N HA -0.150 4.591 4.740 0.000 0.000 0.186 287 N C 1.554 177.112 175.510 0.080 0.000 1.110 287 N CA 0.816 53.930 53.050 0.107 0.000 0.912 287 N CB 0.007 38.559 38.487 0.110 0.000 0.968 287 N HN 0.402 nan 8.380 nan 0.000 0.448 288 K N 0.318 120.760 120.400 0.070 0.000 2.374 288 K HA 0.089 4.409 4.320 0.000 0.000 0.196 288 K C 0.094 176.725 176.600 0.051 0.000 1.023 288 K CA -0.204 56.116 56.287 0.055 0.000 1.103 288 K CB 0.254 32.783 32.500 0.049 0.000 0.848 288 K HN -0.014 nan 8.250 nan 0.000 0.528 289 C N 3.003 122.340 119.300 0.061 0.000 2.648 289 C HA 0.173 4.633 4.460 0.000 0.000 0.419 289 C C -1.046 173.971 174.990 0.045 0.000 1.352 289 C CA -1.820 57.233 59.018 0.058 0.000 1.816 289 C CB 0.661 28.446 27.740 0.075 0.000 2.598 289 C HN 0.407 nan 8.230 nan 0.000 0.598 290 P HA 0.017 nan 4.420 nan 0.000 0.239 290 P C -0.008 177.302 177.300 0.015 0.000 1.184 290 P CA 0.436 63.549 63.100 0.023 0.000 0.760 290 P CB -0.023 31.689 31.700 0.021 0.000 0.884 291 L N 0.420 121.657 121.223 0.024 0.000 2.371 291 L HA 0.159 4.500 4.340 0.000 0.000 0.272 291 L C 0.622 177.483 176.870 -0.016 0.000 1.124 291 L CA -0.743 54.104 54.840 0.012 0.000 0.816 291 L CB -0.003 42.078 42.059 0.037 0.000 1.129 291 L HN -0.120 nan 8.230 nan 0.000 0.448 292 L N 4.609 125.799 121.223 -0.055 0.000 2.638 292 L HA 0.073 4.413 4.340 0.000 0.000 0.273 292 L C -0.085 176.656 176.870 -0.214 0.000 1.147 292 L CA 0.562 55.334 54.840 -0.114 0.000 0.941 292 L CB -0.707 41.278 42.059 -0.122 0.000 1.251 292 L HN 0.480 nan 8.230 nan 0.000 0.479 293 K N 7.782 128.053 120.400 -0.215 0.000 2.347 293 K HA 0.342 4.662 4.320 0.000 0.000 0.262 293 K C -1.596 174.720 176.600 -0.472 0.000 1.052 293 K CA -1.332 54.734 56.287 -0.368 0.000 0.946 293 K CB 1.006 33.505 32.500 -0.001 0.000 1.220 293 K HN 0.457 nan 8.250 nan 0.000 0.450 294 P HA -0.088 nan 4.420 nan 0.000 0.237 294 P C -0.657 176.363 177.300 -0.468 0.000 1.178 294 P CA 0.488 63.195 63.100 -0.656 0.000 0.766 294 P CB 0.307 31.561 31.700 -0.744 0.000 0.876 295 W N 0.195 121.462 121.300 -0.054 0.000 2.647 295 W HA 0.687 5.347 4.660 0.000 0.000 0.353 295 W C -0.300 176.179 176.519 -0.068 0.000 1.080 295 W CA -1.500 55.796 57.345 -0.081 0.000 1.208 295 W CB 0.729 30.127 29.460 -0.103 0.000 1.396 295 W HN -0.195 nan 8.180 nan 0.000 0.573 296 A N 1.984 124.906 122.820 0.169 0.000 2.401 296 A HA 0.599 4.919 4.320 0.000 0.000 0.259 296 A C -0.937 176.701 177.584 0.090 0.000 1.103 296 A CA -0.309 51.778 52.037 0.083 0.000 0.789 296 A CB 0.263 19.253 19.000 -0.016 0.000 1.035 296 A HN 0.547 nan 8.150 nan 0.000 0.491 297 L N 2.614 123.912 121.223 0.125 0.000 2.345 297 L HA 0.532 4.872 4.340 0.000 0.000 0.274 297 L C 0.547 177.515 176.870 0.164 0.000 0.999 297 L CA 0.286 55.218 54.840 0.153 0.000 0.849 297 L CB 1.649 43.913 42.059 0.343 0.000 1.220 297 L HN 0.900 nan 8.230 nan 0.000 0.422 298 T N 1.721 116.317 114.554 0.069 0.000 2.598 298 T HA 0.722 5.072 4.350 0.000 0.000 0.254 298 T C -1.082 173.658 174.700 0.067 0.000 0.889 298 T CA -0.361 61.776 62.100 0.062 0.000 1.091 298 T CB 0.767 69.546 68.868 -0.148 0.000 1.437 298 T HN 0.171 nan 8.240 nan 0.000 0.542 299 F N -0.121 119.669 119.950 -0.265 0.000 2.556 299 F HA 0.847 5.374 4.527 0.000 0.000 0.327 299 F C 0.064 175.602 175.800 -0.437 0.000 1.059 299 F CA -1.227 56.415 58.000 -0.597 0.000 0.953 299 F CB 1.684 39.845 39.000 -1.398 0.000 1.227 299 F HN 0.349 nan 8.300 nan 0.000 0.478 300 S N 1.587 117.145 115.700 -0.236 0.000 2.486 300 S HA 0.398 4.868 4.470 0.000 0.000 0.144 300 S C -1.572 173.170 174.600 0.237 0.000 1.542 300 S CA -0.341 57.831 58.200 -0.047 0.000 1.262 300 S CB -0.651 62.529 63.200 -0.032 0.000 1.462 300 S HN 0.634 nan 8.310 nan 0.000 0.381 301 Y N 0.490 120.961 120.300 0.285 0.000 2.334 301 Y HA 0.551 5.102 4.550 0.000 0.000 0.328 301 Y C 1.480 177.468 175.900 0.146 0.000 1.130 301 Y CA -0.826 57.397 58.100 0.206 0.000 1.163 301 Y CB 1.563 40.141 38.460 0.197 0.000 1.207 301 Y HN 0.509 nan 8.280 nan 0.000 0.471 302 G N 1.555 110.513 108.800 0.263 0.000 2.534 302 G HA2 -0.027 3.933 3.960 0.000 0.000 0.224 302 G HA3 -0.027 3.933 3.960 0.000 0.000 0.224 302 G C 1.225 176.199 174.900 0.124 0.000 1.822 302 G CA -0.239 44.950 45.100 0.147 0.000 0.805 302 G HN 0.634 nan 8.290 nan 0.000 0.649 303 R N 0.531 121.083 120.500 0.087 0.000 2.127 303 R HA -0.010 4.330 4.340 0.000 0.000 0.238 303 R C 2.506 178.833 176.300 0.045 0.000 1.134 303 R CA 1.496 57.634 56.100 0.062 0.000 0.975 303 R CB -0.350 29.971 30.300 0.034 0.000 0.865 303 R HN 0.304 nan 8.270 nan 0.000 0.447 304 A N 0.041 122.867 122.820 0.011 0.000 2.216 304 A HA -0.013 4.307 4.320 0.000 0.000 0.214 304 A C 1.667 179.276 177.584 0.041 0.000 1.160 304 A CA 0.791 52.787 52.037 -0.067 0.000 0.725 304 A CB -0.008 18.769 19.000 -0.372 0.000 0.784 304 A HN 0.366 nan 8.150 nan 0.000 0.472 305 L N -2.475 118.834 121.223 0.143 0.000 2.781 305 L HA 0.119 4.459 4.340 0.000 0.000 0.245 305 L C 2.118 179.120 176.870 0.220 0.000 1.118 305 L CA 0.244 55.206 54.840 0.204 0.000 0.918 305 L CB 0.189 42.436 42.059 0.313 0.000 1.246 305 L HN 0.348 nan 8.230 nan 0.000 0.526 306 Q N -0.318 119.573 119.800 0.151 0.000 2.423 306 Q HA 0.195 4.535 4.340 0.000 0.000 0.231 306 Q C 2.316 178.399 176.000 0.138 0.000 0.894 306 Q CA 0.652 56.546 55.803 0.152 0.000 0.938 306 Q CB 0.294 29.127 28.738 0.159 0.000 1.079 306 Q HN 0.373 nan 8.270 nan 0.000 0.552 307 A N 1.567 124.445 122.820 0.096 0.000 1.887 307 A HA -0.363 3.957 4.320 0.000 0.000 0.225 307 A C 2.235 179.858 177.584 0.066 0.000 1.464 307 A CA 2.660 54.736 52.037 0.065 0.000 0.717 307 A CB -1.212 17.809 19.000 0.036 0.000 0.848 307 A HN 0.333 nan 8.150 nan 0.000 0.477 308 S N -0.559 115.182 115.700 0.068 0.000 2.368 308 S HA 0.019 4.489 4.470 0.000 0.000 0.225 308 S C 2.284 176.938 174.600 0.089 0.000 1.030 308 S CA 1.358 59.597 58.200 0.066 0.000 0.999 308 S CB -0.577 62.658 63.200 0.058 0.000 0.844 308 S HN 0.945 nan 8.310 nan 0.000 0.459 309 A N 1.238 124.132 122.820 0.122 0.000 1.933 309 A HA -0.022 4.298 4.320 0.000 0.000 0.218 309 A C 2.108 179.783 177.584 0.152 0.000 1.175 309 A CA 1.209 53.335 52.037 0.148 0.000 0.628 309 A CB -0.650 18.461 19.000 0.184 0.000 0.814 309 A HN 0.406 nan 8.150 nan 0.000 0.444 310 L N 0.007 121.302 121.223 0.120 0.000 2.017 310 L HA -0.142 4.198 4.340 0.000 0.000 0.208 310 L C 2.348 179.270 176.870 0.087 0.000 1.073 310 L CA 2.582 57.447 54.840 0.041 0.000 0.745 310 L CB -0.469 41.573 42.059 -0.028 0.000 0.894 310 L HN 0.459 nan 8.230 nan 0.000 0.432 311 K N -0.652 119.783 120.400 0.058 0.000 2.002 311 K HA -0.177 4.143 4.320 0.000 0.000 0.209 311 K C 2.006 178.637 176.600 0.053 0.000 1.048 311 K CA 1.400 57.705 56.287 0.030 0.000 0.930 311 K CB -0.335 32.178 32.500 0.021 0.000 0.714 311 K HN 0.403 nan 8.250 nan 0.000 0.438 312 A N 0.823 123.695 122.820 0.087 0.000 1.986 312 A HA -0.214 4.106 4.320 0.000 0.000 0.220 312 A C 1.849 179.529 177.584 0.160 0.000 1.171 312 A CA 1.685 53.783 52.037 0.101 0.000 0.640 312 A CB -0.960 18.103 19.000 0.105 0.000 0.811 312 A HN 0.750 nan 8.150 nan 0.000 0.451 313 W N -0.174 121.108 121.300 -0.030 0.000 2.418 313 W HA 0.171 4.831 4.660 0.000 0.000 0.319 313 W C 1.721 178.224 176.519 -0.027 0.000 1.183 313 W CA 1.954 59.278 57.345 -0.035 0.000 1.327 313 W CB -0.859 28.543 29.460 -0.097 0.000 1.163 313 W HN 0.774 nan 8.180 nan 0.000 0.479 314 G N -0.279 108.386 108.800 -0.225 0.000 2.180 314 G HA2 -0.124 3.836 3.960 0.000 0.000 0.263 314 G HA3 -0.124 3.836 3.960 0.000 0.000 0.263 314 G C 1.337 175.777 174.900 -0.766 0.000 0.989 314 G CA 1.370 46.229 45.100 -0.401 0.000 0.692 314 G HN 1.653 nan 8.290 nan 0.000 0.526 315 G N -1.461 106.297 108.800 -1.737 0.000 2.176 315 G HA2 -0.257 3.703 3.960 0.000 0.000 0.253 315 G HA3 -0.257 3.703 3.960 0.000 0.000 0.253 315 G C 0.280 174.806 174.900 -0.625 0.000 0.979 315 G CA 1.002 45.143 45.100 -1.598 0.000 0.641 315 G HN 1.060 nan 8.290 nan 0.000 0.530 316 K N 0.624 120.780 120.400 -0.407 0.000 2.258 316 K HA 0.415 4.735 4.320 0.000 0.000 0.284 316 K C 1.251 178.025 176.600 0.290 0.000 1.051 316 K CA -0.263 56.018 56.287 -0.010 0.000 0.923 316 K CB 1.105 33.601 32.500 -0.006 0.000 1.046 316 K HN 0.243 nan 8.250 nan 0.000 0.474 317 K N 2.162 122.743 120.400 0.302 0.000 2.097 317 K HA -0.205 4.115 4.320 0.000 0.000 0.205 317 K C 1.610 178.393 176.600 0.306 0.000 1.050 317 K CA 1.606 58.136 56.287 0.405 0.000 0.938 317 K CB 0.062 32.696 32.500 0.223 0.000 0.718 317 K HN 0.657 nan 8.250 nan 0.000 0.442 318 E N 1.162 121.479 120.200 0.194 0.000 2.204 318 E HA -0.158 4.192 4.350 0.000 0.000 0.194 318 E C 0.936 177.625 176.600 0.148 0.000 0.989 318 E CA 1.080 57.567 56.400 0.145 0.000 0.824 318 E CB -0.287 29.470 29.700 0.095 0.000 0.756 318 E HN 0.217 nan 8.360 nan 0.000 0.477 319 N N 0.982 119.789 118.700 0.179 0.000 2.515 319 N HA 0.030 4.771 4.740 0.000 0.000 0.191 319 N C 1.425 177.044 175.510 0.180 0.000 1.182 319 N CA 0.071 53.221 53.050 0.167 0.000 0.879 319 N CB -0.038 38.553 38.487 0.173 0.000 0.984 319 N HN 0.230 nan 8.380 nan 0.000 0.453 320 L N 1.120 122.456 121.223 0.188 0.000 1.957 320 L HA -0.352 3.988 4.340 0.000 0.000 0.228 320 L C 1.794 178.703 176.870 0.066 0.000 1.086 320 L CA 1.898 56.803 54.840 0.109 0.000 0.796 320 L CB -0.164 41.971 42.059 0.128 0.000 0.900 320 L HN 0.067 nan 8.230 nan 0.000 0.439 321 K N -0.200 120.244 120.400 0.073 0.000 2.044 321 K HA -0.216 4.105 4.320 0.000 0.000 0.210 321 K C 2.072 178.709 176.600 0.062 0.000 1.049 321 K CA 1.639 57.961 56.287 0.059 0.000 0.927 321 K CB -0.551 31.983 32.500 0.057 0.000 0.713 321 K HN 0.565 nan 8.250 nan 0.000 0.443 322 A N 1.492 124.354 122.820 0.072 0.000 1.908 322 A HA -0.143 4.177 4.320 0.000 0.000 0.218 322 A C 2.413 180.045 177.584 0.081 0.000 1.181 322 A CA 1.960 54.040 52.037 0.071 0.000 0.627 322 A CB -0.831 18.212 19.000 0.072 0.000 0.818 322 A HN 0.355 nan 8.150 nan 0.000 0.445 323 A N -0.983 121.895 122.820 0.098 0.000 1.873 323 A HA -0.171 4.149 4.320 0.000 0.000 0.215 323 A C 2.123 179.770 177.584 0.105 0.000 1.186 323 A CA 1.524 53.627 52.037 0.111 0.000 0.616 323 A CB -0.600 18.483 19.000 0.137 0.000 0.823 323 A HN 0.619 nan 8.150 nan 0.000 0.442 324 Q N -0.982 118.865 119.800 0.079 0.000 2.112 324 Q HA -0.265 4.076 4.340 0.000 0.000 0.206 324 Q C 2.085 178.161 176.000 0.128 0.000 0.987 324 Q CA 1.758 57.629 55.803 0.114 0.000 0.858 324 Q CB -0.169 28.611 28.738 0.069 0.000 0.905 324 Q HN 0.712 nan 8.270 nan 0.000 0.420 325 E N 0.820 121.066 120.200 0.077 0.000 2.085 325 E HA -0.212 4.138 4.350 0.000 0.000 0.194 325 E C 1.735 178.361 176.600 0.042 0.000 0.994 325 E CA 1.240 57.668 56.400 0.046 0.000 0.801 325 E CB 0.052 29.775 29.700 0.039 0.000 0.743 325 E HN 0.225 nan 8.360 nan 0.000 0.453 326 E N -0.627 119.617 120.200 0.074 0.000 2.110 326 E HA -0.204 4.146 4.350 0.000 0.000 0.193 326 E C 2.009 178.662 176.600 0.088 0.000 0.988 326 E CA 1.132 57.576 56.400 0.073 0.000 0.804 326 E CB -0.539 29.215 29.700 0.090 0.000 0.745 326 E HN 0.559 nan 8.360 nan 0.000 0.458 327 Y N 0.933 121.241 120.300 0.013 0.000 2.220 327 Y HA -0.179 4.371 4.550 0.000 0.000 0.291 327 Y C 2.235 178.132 175.900 -0.005 0.000 1.129 327 Y CA 0.981 59.083 58.100 0.004 0.000 1.161 327 Y CB -0.036 38.422 38.460 -0.004 0.000 0.997 327 Y HN -0.199 nan 8.280 nan 0.000 0.522 328 V N 1.481 121.205 119.914 -0.317 0.000 2.332 328 V HA -0.340 3.780 4.120 0.000 0.000 0.248 328 V C 2.200 178.144 176.094 -0.249 0.000 1.055 328 V CA 2.359 64.444 62.300 -0.358 0.000 1.038 328 V CB -0.646 31.090 31.823 -0.144 0.000 0.651 328 V HN 0.393 nan 8.190 nan 0.000 0.450 329 K N -0.371 119.947 120.400 -0.136 0.000 1.991 329 K HA -0.170 4.150 4.320 0.000 0.000 0.212 329 K C 2.408 178.933 176.600 -0.125 0.000 1.049 329 K CA 1.308 57.542 56.287 -0.088 0.000 0.932 329 K CB -0.332 32.150 32.500 -0.029 0.000 0.717 329 K HN 0.204 nan 8.250 nan 0.000 0.441 330 R N 0.718 121.148 120.500 -0.117 0.000 2.139 330 R HA -0.095 4.245 4.340 0.000 0.000 0.243 330 R C 2.212 178.372 176.300 -0.232 0.000 1.145 330 R CA 1.468 57.488 56.100 -0.134 0.000 0.976 330 R CB -1.136 29.144 30.300 -0.033 0.000 0.866 330 R HN 0.316 nan 8.270 nan 0.000 0.449 331 A N 1.233 123.883 122.820 -0.283 0.000 1.841 331 A HA -0.146 4.174 4.320 0.000 0.000 0.216 331 A C 2.406 179.858 177.584 -0.219 0.000 1.199 331 A CA 1.452 53.321 52.037 -0.282 0.000 0.621 331 A CB -0.788 17.958 19.000 -0.423 0.000 0.835 331 A HN 0.218 nan 8.150 nan 0.000 0.445 332 L N -0.677 120.435 121.223 -0.185 0.000 1.990 332 L HA -0.260 4.080 4.340 0.000 0.000 0.213 332 L C 3.132 179.887 176.870 -0.193 0.000 1.072 332 L CA 1.334 56.096 54.840 -0.129 0.000 0.755 332 L CB -0.825 41.187 42.059 -0.078 0.000 0.889 332 L HN 0.464 nan 8.230 nan 0.000 0.432 333 A N 0.395 123.043 122.820 -0.287 0.000 1.903 333 A HA -0.260 4.060 4.320 0.000 0.000 0.219 333 A C 2.084 179.181 177.584 -0.812 0.000 1.191 333 A CA 2.310 53.944 52.037 -0.673 0.000 0.638 333 A CB -0.726 17.878 19.000 -0.659 0.000 0.823 333 A HN 0.524 nan 8.150 nan 0.000 0.451 334 N N -0.483 117.848 118.700 -0.615 0.000 2.396 334 N HA -0.084 4.656 4.740 0.000 0.000 0.180 334 N C 1.915 177.226 175.510 -0.332 0.000 1.028 334 N CA 1.188 53.822 53.050 -0.694 0.000 0.893 334 N CB -0.163 37.497 38.487 -1.379 0.000 0.967 334 N HN 0.529 nan 8.380 nan 0.000 0.440 335 S N 0.915 116.525 115.700 -0.149 0.000 2.383 335 S HA 0.061 4.531 4.470 0.000 0.000 0.227 335 S C 1.981 176.597 174.600 0.026 0.000 1.026 335 S CA 0.507 58.739 58.200 0.054 0.000 0.981 335 S CB -0.017 63.202 63.200 0.031 0.000 0.818 335 S HN 0.197 nan 8.310 nan 0.000 0.472 336 L N 0.891 122.095 121.223 -0.033 0.000 2.156 336 L HA 0.078 4.418 4.340 0.000 0.000 0.208 336 L C 2.909 179.825 176.870 0.076 0.000 1.095 336 L CA 0.975 55.845 54.840 0.050 0.000 0.770 336 L CB -0.587 41.559 42.059 0.145 0.000 0.914 336 L HN 0.390 nan 8.230 nan 0.000 0.439 337 A N 0.105 122.915 122.820 -0.017 0.000 1.898 337 A HA -0.242 4.078 4.320 0.000 0.000 0.216 337 A C 2.386 180.025 177.584 0.092 0.000 1.181 337 A CA 1.609 53.675 52.037 0.047 0.000 0.620 337 A CB -1.126 17.830 19.000 -0.073 0.000 0.819 337 A HN 0.692 nan 8.150 nan 0.000 0.442 338 C N -1.521 117.847 119.300 0.112 0.000 2.491 338 C HA 0.135 4.596 4.460 0.000 0.000 0.277 338 C C 1.825 176.880 174.990 0.108 0.000 1.455 338 C CA 0.636 59.744 59.018 0.150 0.000 1.758 338 C CB -1.589 26.270 27.740 0.200 0.000 1.745 338 C HN 0.624 nan 8.230 nan 0.000 0.558 339 Q N 0.400 120.255 119.800 0.092 0.000 2.217 339 Q HA 0.277 4.617 4.340 0.000 0.000 0.217 339 Q C 1.592 177.637 176.000 0.075 0.000 0.844 339 Q CA 0.445 56.293 55.803 0.074 0.000 0.957 339 Q CB 0.635 29.411 28.738 0.063 0.000 1.127 339 Q HN 0.763 nan 8.270 nan 0.000 0.503 340 G N 2.189 111.043 108.800 0.089 0.000 2.168 340 G HA2 -0.328 3.632 3.960 0.000 0.000 0.257 340 G HA3 -0.328 3.632 3.960 0.000 0.000 0.257 340 G C 0.601 175.548 174.900 0.079 0.000 0.997 340 G CA 0.811 45.961 45.100 0.083 0.000 0.708 340 G HN 0.324 nan 8.290 nan 0.000 0.520 341 K N -1.050 119.408 120.400 0.096 0.000 2.358 341 K HA 0.192 4.512 4.320 0.000 0.000 0.200 341 K C 0.291 176.970 176.600 0.132 0.000 1.030 341 K CA -0.525 55.814 56.287 0.088 0.000 1.097 341 K CB 0.713 33.258 32.500 0.074 0.000 0.862 341 K HN 0.324 nan 8.250 nan 0.000 0.534 342 Y N 2.933 123.231 120.300 -0.003 0.000 2.613 342 Y HA -0.020 4.530 4.550 0.000 0.000 0.354 342 Y C 1.128 177.015 175.900 -0.022 0.000 1.063 342 Y CA -0.222 57.868 58.100 -0.017 0.000 1.384 342 Y CB -0.174 38.271 38.460 -0.025 0.000 1.199 342 Y HN 0.084 nan 8.280 nan 0.000 0.517 343 T N 5.358 119.748 114.554 -0.274 0.000 2.594 343 T HA -0.189 4.161 4.350 0.000 0.000 0.266 343 T C -1.523 172.972 174.700 -0.342 0.000 1.070 343 T CA 1.130 63.068 62.100 -0.270 0.000 1.166 343 T CB -1.300 67.434 68.868 -0.223 0.000 0.862 343 T HN 0.468 nan 8.240 nan 0.000 0.436 344 P HA 0.158 nan 4.420 nan 0.000 0.256 344 P C -0.126 177.027 177.300 -0.246 0.000 1.189 344 P CA 0.587 63.440 63.100 -0.411 0.000 0.808 344 P CB 0.313 31.686 31.700 -0.547 0.000 0.793 345 S N 1.745 117.350 115.700 -0.159 0.000 3.770 345 S HA 0.166 4.637 4.470 0.000 0.000 0.238 345 S C 1.111 175.668 174.600 -0.070 0.000 1.143 345 S CA 0.223 58.354 58.200 -0.116 0.000 0.869 345 S CB -0.121 63.041 63.200 -0.064 0.000 1.057 345 S HN 0.433 nan 8.310 nan 0.000 0.507 346 G N 3.480 112.258 108.800 -0.037 0.000 2.741 346 G HA2 0.479 4.439 3.960 0.000 0.000 0.301 346 G HA3 0.479 4.439 3.960 0.000 0.000 0.301 346 G C -0.451 174.453 174.900 0.006 0.000 0.834 346 G CA -0.152 44.951 45.100 0.005 0.000 1.683 346 G HN 0.423 nan 8.290 nan 0.000 0.506 347 Q N 0.405 120.227 119.800 0.036 0.000 2.313 347 Q HA 0.650 4.990 4.340 0.000 0.000 0.260 347 Q C -0.569 175.492 176.000 0.101 0.000 0.972 347 Q CA -0.789 55.037 55.803 0.039 0.000 0.886 347 Q CB 1.715 30.453 28.738 -0.000 0.000 1.373 347 Q HN 0.382 nan 8.270 nan 0.000 0.416 348 A N 2.047 124.914 122.820 0.078 0.000 2.189 348 A HA 0.375 4.696 4.320 0.000 0.000 0.177 348 A C 1.495 179.109 177.584 0.050 0.000 1.745 348 A CA 0.672 52.759 52.037 0.084 0.000 1.284 348 A CB -0.047 18.995 19.000 0.071 0.000 1.508 348 A HN 0.859 nan 8.150 nan 0.000 0.440 349 G N -0.066 108.755 108.800 0.034 0.000 2.535 349 G HA2 0.294 4.254 3.960 0.000 0.000 0.218 349 G HA3 0.294 4.254 3.960 0.000 0.000 0.218 349 G C 0.648 175.561 174.900 0.022 0.000 1.122 349 G CA 1.427 46.541 45.100 0.023 0.000 0.769 349 G HN 1.544 nan 8.290 nan 0.000 0.549 350 A N -1.397 121.439 122.820 0.026 0.000 3.411 350 A HA 0.722 5.042 4.320 0.000 0.000 0.238 350 A C 0.418 178.020 177.584 0.030 0.000 1.140 350 A CA 0.723 52.774 52.037 0.022 0.000 0.980 350 A CB -0.005 19.003 19.000 0.014 0.000 1.371 350 A HN 0.995 nan 8.150 nan 0.000 0.700 351 A N -0.738 122.109 122.820 0.045 0.000 2.644 351 A HA 0.703 5.024 4.320 0.000 0.000 0.193 351 A C 0.736 178.364 177.584 0.072 0.000 1.464 351 A CA 0.914 52.987 52.037 0.061 0.000 1.095 351 A CB -0.032 19.021 19.000 0.088 0.000 1.405 351 A HN 1.921 nan 8.150 nan 0.000 0.558 352 A N 0.180 123.036 122.820 0.061 0.000 2.285 352 A HA 0.630 4.950 4.320 0.000 0.000 0.310 352 A C 0.068 177.675 177.584 0.039 0.000 1.266 352 A CA -0.055 52.015 52.037 0.055 0.000 0.832 352 A CB 0.673 19.705 19.000 0.053 0.000 1.163 352 A HN 0.403 nan 8.150 nan 0.000 0.499 353 S N 2.094 117.812 115.700 0.030 0.000 3.812 353 S HA 0.299 4.770 4.470 0.000 0.000 0.195 353 S C 0.300 174.920 174.600 0.033 0.000 1.460 353 S CA -0.033 58.179 58.200 0.020 0.000 1.052 353 S CB -0.572 62.631 63.200 0.005 0.000 1.385 353 S HN 0.741 nan 8.310 nan 0.000 0.490 354 E N -0.138 120.097 120.200 0.059 0.000 3.068 354 E HA 0.113 4.463 4.350 0.000 0.000 0.156 354 E C 0.400 177.084 176.600 0.140 0.000 0.914 354 E CA 0.042 56.517 56.400 0.125 0.000 1.393 354 E CB 0.353 30.133 29.700 0.133 0.000 1.016 354 E HN 0.348 nan 8.360 nan 0.000 0.434 355 S N 0.518 116.261 115.700 0.072 0.000 2.561 355 S HA -0.010 4.460 4.470 0.000 0.000 0.225 355 S C 1.661 176.288 174.600 0.044 0.000 0.977 355 S CA 0.144 58.384 58.200 0.067 0.000 0.926 355 S CB 0.137 63.362 63.200 0.041 0.000 0.769 355 S HN 0.349 nan 8.310 nan 0.000 0.533 356 L N 0.384 121.584 121.223 -0.038 0.000 2.046 356 L HA -0.018 4.322 4.340 0.000 0.000 0.208 356 L C 1.220 177.962 176.870 -0.215 0.000 1.077 356 L CA 1.517 56.242 54.840 -0.193 0.000 0.747 356 L CB -0.197 41.613 42.059 -0.415 0.000 0.896 356 L HN 0.265 nan 8.230 nan 0.000 0.432 357 F N -0.717 119.268 119.950 0.057 0.000 2.816 357 F HA -0.027 4.500 4.527 0.000 0.000 0.302 357 F C 1.621 177.478 175.800 0.095 0.000 1.178 357 F CA -0.010 58.022 58.000 0.053 0.000 1.421 357 F CB 0.037 39.048 39.000 0.018 0.000 1.114 357 F HN 0.074 nan 8.300 nan 0.000 0.573 358 I N -2.313 118.395 120.570 0.230 0.000 3.445 358 I HA 0.022 4.192 4.170 0.000 0.000 0.288 358 I C 1.466 177.717 176.117 0.222 0.000 1.198 358 I CA 0.371 61.807 61.300 0.227 0.000 1.417 358 I CB -1.085 36.998 38.000 0.138 0.000 1.205 358 I HN -0.121 nan 8.210 nan 0.000 0.448 359 S N 2.936 118.734 115.700 0.164 0.000 2.572 359 S HA -0.052 4.419 4.470 0.000 0.000 0.267 359 S C 1.631 176.305 174.600 0.124 0.000 1.361 359 S CA 0.063 58.339 58.200 0.127 0.000 1.009 359 S CB 0.359 63.696 63.200 0.228 0.000 0.888 359 S HN 0.487 nan 8.310 nan 0.000 0.553 360 N N 2.192 120.850 118.700 -0.070 0.000 2.430 360 N HA -0.201 4.539 4.740 0.000 0.000 0.186 360 N C 0.963 176.453 175.510 -0.034 0.000 1.032 360 N CA 1.821 54.801 53.050 -0.117 0.000 0.893 360 N CB -0.939 37.398 38.487 -0.249 0.000 0.957 360 N HN 0.795 nan 8.380 nan 0.000 0.442 361 H N -0.269 118.847 119.070 0.076 0.000 2.545 361 H HA 0.199 4.755 4.556 0.000 0.000 0.282 361 H C 1.772 177.128 175.328 0.046 0.000 1.020 361 H CA 1.242 57.309 56.048 0.032 0.000 1.243 361 H CB 0.147 29.885 29.762 -0.039 0.000 1.377 361 H HN 0.541 nan 8.280 nan 0.000 0.581 362 A N -0.608 122.346 122.820 0.225 0.000 2.267 362 A HA 0.169 4.489 4.320 0.000 0.000 0.213 362 A C -0.062 177.508 177.584 -0.023 0.000 1.192 362 A CA -0.072 52.027 52.037 0.104 0.000 0.851 362 A CB 0.127 19.181 19.000 0.090 0.000 0.881 362 A HN 0.252 nan 8.150 nan 0.000 0.494 363 Y N 0.000 120.316 120.300 0.027 0.000 2.660 363 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 363 Y CA 0.000 58.109 58.100 0.014 0.000 1.940 363 Y CB 0.000 38.459 38.460 -0.002 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758