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 2inr_1_A DATA FIRST_RESID 30 DATA SEQUENCE ALPDVRDGLK PVQRRILYAM YSSGNTHDKN FRKSAKTVGD VIGQYHPXXX DATA SEQUENCE SSVYEAMVRL SQDWKLRHVL IEMHGNNGSI DNDPPAAMRY TEAKLSLLAE DATA SEQUENCE ELLRDINKET VSFIPNYDDT TLEPMVLPSR FPNLLVNGST GIXXGYATDI DATA SEQUENCE PPHNLAEVIQ ATLKYIDNPD ITVNQLMKYI KGPDFPTGGI IQGIDGIKKA DATA SEQUENCE YESGKGRIIV RSKVEEETXX XXRKQLIITE IPYEVNKSSL VKRIDELRAD DATA SEQUENCE KKVDXXXEVR DETDRTGLRI AIELXXXXXX ESIKNYLYKN SDLQISYNFN DATA SEQUENCE MVAISDGRPK LMGIRQIIDS YLNHQIEVVA NRTKFELDNA EKRMHIVEGL DATA SEQUENCE IKALSILDKV IELIRSSKNK RDAKENLIEV YEFTEEQAEA IVMLQLYRLT DATA SEQUENCE NTDIVALEGE HKELEALIKQ LRHILDNHDA LLNVIKEELN EIKKKFKSER DATA SEQUENCE LSLIEAEIEE 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 30 A HA 0.000 nan 4.320 nan 0.000 0.244 30 A C 0.000 177.602 177.584 0.030 0.000 1.274 30 A CA 0.000 52.051 52.037 0.024 0.000 0.836 30 A CB 0.000 19.016 19.000 0.027 0.000 0.831 31 L N 3.444 124.685 121.223 0.029 0.000 2.388 31 L HA 0.824 5.173 4.340 0.016 0.000 0.264 31 L C -2.303 174.574 176.870 0.011 0.000 0.998 31 L CA -1.480 53.380 54.840 0.033 0.000 0.817 31 L CB 2.672 44.765 42.059 0.058 0.000 1.338 31 L HN 0.503 nan 8.230 nan 0.000 0.414 32 P HA 0.130 nan 4.420 nan 0.000 0.281 32 P C -1.260 176.020 177.300 -0.033 0.000 1.249 32 P CA -0.433 62.656 63.100 -0.019 0.000 0.810 32 P CB 0.968 32.658 31.700 -0.016 0.000 1.008 33 D N 0.995 121.359 120.400 -0.060 0.000 2.304 33 D HA 0.020 4.669 4.640 0.016 0.000 0.250 33 D C 1.469 177.715 176.300 -0.089 0.000 1.107 33 D CA -0.342 53.609 54.000 -0.082 0.000 0.885 33 D CB 1.522 42.251 40.800 -0.118 0.000 1.192 33 D HN 0.108 nan 8.370 nan 0.000 0.436 34 V N 3.160 123.026 119.914 -0.081 0.000 2.568 34 V HA -0.222 3.907 4.120 0.016 0.000 0.253 34 V C 2.199 178.246 176.094 -0.078 0.000 1.072 34 V CA 1.264 63.522 62.300 -0.069 0.000 1.084 34 V CB -0.698 31.091 31.823 -0.056 0.000 0.676 34 V HN 0.472 nan 8.190 nan 0.000 0.469 35 R N 1.747 122.153 120.500 -0.156 0.000 2.075 35 R HA -0.030 4.320 4.340 0.016 0.000 0.226 35 R C 1.827 178.060 176.300 -0.112 0.000 1.114 35 R CA 1.599 57.561 56.100 -0.230 0.000 0.972 35 R CB -0.295 29.555 30.300 -0.750 0.000 0.869 35 R HN 0.815 nan 8.270 nan 0.000 0.437 36 D N -1.989 118.312 120.400 -0.166 0.000 2.500 36 D HA 0.097 4.746 4.640 0.016 0.000 0.217 36 D C 0.956 177.169 176.300 -0.146 0.000 1.159 36 D CA 0.476 54.394 54.000 -0.137 0.000 0.828 36 D CB 0.556 41.272 40.800 -0.141 0.000 1.039 36 D HN 0.209 nan 8.370 nan 0.000 0.512 37 G N 0.780 109.510 108.800 -0.117 0.000 2.166 37 G HA2 -0.284 3.686 3.960 0.016 0.000 0.260 37 G HA3 -0.284 3.686 3.960 0.016 0.000 0.260 37 G C 0.012 174.869 174.900 -0.072 0.000 0.986 37 G CA 0.745 45.791 45.100 -0.089 0.000 0.683 37 G HN 0.430 nan 8.290 nan 0.000 0.527 38 L N -0.215 120.957 121.223 -0.084 0.000 2.334 38 L HA 0.533 4.882 4.340 0.016 0.000 0.275 38 L C 0.805 177.641 176.870 -0.057 0.000 1.036 38 L CA -1.034 53.763 54.840 -0.071 0.000 0.807 38 L CB 1.251 43.258 42.059 -0.087 0.000 1.231 38 L HN 0.003 nan 8.230 nan 0.000 0.438 39 K N 1.957 122.331 120.400 -0.042 0.000 2.087 39 K HA 0.292 4.621 4.320 0.016 0.000 0.255 39 K C -1.830 174.750 176.600 -0.033 0.000 0.988 39 K CA -1.642 54.628 56.287 -0.028 0.000 0.915 39 K CB 0.962 33.453 32.500 -0.014 0.000 1.043 39 K HN 0.206 nan 8.250 nan 0.000 0.457 40 P HA -0.182 nan 4.420 nan 0.000 0.216 40 P C 1.387 178.691 177.300 0.006 0.000 1.150 40 P CA 0.916 64.019 63.100 0.004 0.000 0.837 40 P CB -0.059 31.671 31.700 0.050 0.000 0.786 41 V N -0.622 119.280 119.914 -0.019 0.000 2.250 41 V HA -0.373 3.757 4.120 0.016 0.000 0.253 41 V C 2.284 178.302 176.094 -0.126 0.000 1.065 41 V CA 2.168 64.346 62.300 -0.202 0.000 1.039 41 V CB -2.129 29.549 31.823 -0.242 0.000 0.647 41 V HN 0.136 nan 8.190 nan 0.000 0.446 42 Q N -0.087 119.663 119.800 -0.083 0.000 2.046 42 Q HA -0.145 4.204 4.340 0.016 0.000 0.200 42 Q C 2.554 178.519 176.000 -0.058 0.000 0.975 42 Q CA 1.716 57.480 55.803 -0.064 0.000 0.836 42 Q CB -0.350 28.356 28.738 -0.055 0.000 0.896 42 Q HN 0.644 nan 8.270 nan 0.000 0.428 43 R N 1.071 121.527 120.500 -0.072 0.000 2.096 43 R HA -0.177 4.172 4.340 0.016 0.000 0.240 43 R C 2.165 178.409 176.300 -0.093 0.000 1.139 43 R CA 1.618 57.663 56.100 -0.092 0.000 0.952 43 R CB -0.006 30.216 30.300 -0.129 0.000 0.854 43 R HN 0.114 nan 8.270 nan 0.000 0.436 44 R N -0.052 120.384 120.500 -0.105 0.000 2.105 44 R HA -0.110 4.239 4.340 0.016 0.000 0.239 44 R C 2.316 178.592 176.300 -0.040 0.000 1.135 44 R CA 1.820 57.836 56.100 -0.140 0.000 0.967 44 R CB -0.288 29.988 30.300 -0.040 0.000 0.861 44 R HN 0.331 nan 8.270 nan 0.000 0.442 45 I N 0.403 120.971 120.570 -0.003 0.000 2.233 45 I HA -0.260 3.919 4.170 0.016 0.000 0.243 45 I C 2.048 178.196 176.117 0.052 0.000 1.093 45 I CA 1.163 62.486 61.300 0.037 0.000 1.380 45 I CB -0.128 37.879 38.000 0.012 0.000 1.067 45 I HN 0.137 nan 8.210 nan 0.000 0.413 46 L N -0.688 120.559 121.223 0.039 0.000 2.056 46 L HA -0.238 4.111 4.340 0.016 0.000 0.207 46 L C 2.659 179.597 176.870 0.113 0.000 1.078 46 L CA 1.505 56.383 54.840 0.064 0.000 0.749 46 L CB -0.820 41.259 42.059 0.034 0.000 0.901 46 L HN 0.260 nan 8.230 nan 0.000 0.433 47 Y N 0.936 121.211 120.300 -0.042 0.000 2.145 47 Y HA -0.297 4.265 4.550 0.020 0.000 0.286 47 Y C 2.588 178.535 175.900 0.079 0.000 1.145 47 Y CA 1.527 59.615 58.100 -0.020 0.000 1.148 47 Y CB -0.081 38.270 38.460 -0.181 0.000 0.981 47 Y HN 0.108 nan 8.280 nan 0.000 0.507 48 A N 0.382 123.200 122.820 -0.003 0.000 1.940 48 A HA -0.237 4.093 4.320 0.016 0.000 0.219 48 A C 2.301 179.888 177.584 0.006 0.000 1.176 48 A CA 2.002 54.069 52.037 0.049 0.000 0.631 48 A CB -0.781 18.361 19.000 0.237 0.000 0.814 48 A HN 0.627 nan 8.150 nan 0.000 0.446 49 M N -2.561 117.065 119.600 0.043 0.000 2.132 49 M HA -0.125 4.365 4.480 0.016 0.000 0.263 49 M C 2.217 178.536 176.300 0.031 0.000 1.065 49 M CA 1.656 56.985 55.300 0.047 0.000 1.122 49 M CB -0.360 32.284 32.600 0.074 0.000 1.365 49 M HN 0.606 nan 8.290 nan 0.000 0.411 50 Y N 0.833 121.077 120.300 -0.093 0.000 2.224 50 Y HA -0.237 4.325 4.550 0.020 0.000 0.289 50 Y C 2.642 178.458 175.900 -0.140 0.000 1.146 50 Y CA 1.994 60.037 58.100 -0.096 0.000 1.182 50 Y CB -0.173 38.245 38.460 -0.069 0.000 0.983 50 Y HN 0.281 nan 8.280 nan 0.000 0.524 51 S N -2.222 113.355 115.700 -0.205 0.000 2.458 51 S HA -0.061 4.419 4.470 0.016 0.000 0.223 51 S C 1.909 176.417 174.600 -0.153 0.000 1.019 51 S CA 0.695 58.756 58.200 -0.233 0.000 0.937 51 S CB -0.370 62.624 63.200 -0.343 0.000 0.788 51 S HN 0.312 nan 8.310 nan 0.000 0.511 52 S N 1.277 116.910 115.700 -0.111 0.000 2.474 52 S HA 0.271 4.750 4.470 0.016 0.000 0.235 52 S C 1.615 176.157 174.600 -0.096 0.000 0.997 52 S CA 0.654 58.813 58.200 -0.070 0.000 0.949 52 S CB -0.689 62.494 63.200 -0.028 0.000 0.766 52 S HN 1.038 nan 8.310 nan 0.000 0.517 53 G N 2.145 110.848 108.800 -0.162 0.000 2.147 53 G HA2 -0.263 3.707 3.960 0.016 0.000 0.244 53 G HA3 -0.263 3.707 3.960 0.016 0.000 0.244 53 G C 0.121 174.951 174.900 -0.117 0.000 1.005 53 G CA 0.100 45.092 45.100 -0.179 0.000 0.713 53 G HN 0.445 nan 8.290 nan 0.000 0.515 54 N N 1.613 120.263 118.700 -0.084 0.000 3.243 54 N HA 0.252 5.002 4.740 0.016 0.000 0.310 54 N C 1.179 176.665 175.510 -0.041 0.000 1.313 54 N CA 0.850 53.872 53.050 -0.048 0.000 1.204 54 N CB -0.335 38.146 38.487 -0.009 0.000 1.483 54 N HN 0.668 nan 8.380 nan 0.000 0.553 55 T N -2.783 111.736 114.554 -0.059 0.000 2.810 55 T HA 0.085 4.445 4.350 0.016 0.000 0.277 55 T C 1.383 176.070 174.700 -0.021 0.000 0.973 55 T CA -0.429 61.665 62.100 -0.010 0.000 0.949 55 T CB 1.066 69.921 68.868 -0.022 0.000 1.075 55 T HN 0.290 nan 8.240 nan 0.000 0.537 56 H N 1.020 120.055 119.070 -0.059 0.000 2.357 56 H HA -0.106 4.465 4.556 0.026 0.000 0.301 56 H C 1.646 176.911 175.328 -0.105 0.000 1.082 56 H CA 2.232 58.224 56.048 -0.094 0.000 1.342 56 H CB -0.190 29.554 29.762 -0.031 0.000 1.389 56 H HN 0.818 nan 8.280 nan 0.000 0.511 57 D N 0.337 120.773 120.400 0.060 0.000 2.310 57 D HA -0.084 4.566 4.640 0.016 0.000 0.212 57 D C 0.422 176.688 176.300 -0.057 0.000 0.965 57 D CA 0.525 54.539 54.000 0.024 0.000 0.879 57 D CB 0.141 40.971 40.800 0.050 0.000 0.921 57 D HN 0.179 nan 8.370 nan 0.000 0.510 58 K N 0.649 120.994 120.400 -0.092 0.000 2.168 58 K HA 0.241 4.571 4.320 0.016 0.000 0.239 58 K C 0.290 176.803 176.600 -0.144 0.000 0.999 58 K CA -0.996 55.237 56.287 -0.091 0.000 0.900 58 K CB 0.622 33.080 32.500 -0.069 0.000 1.111 58 K HN -0.116 nan 8.250 nan 0.000 0.452 59 N N 0.832 119.483 118.700 -0.082 0.000 2.395 59 N HA 0.018 4.767 4.740 0.016 0.000 0.246 59 N C -0.154 175.322 175.510 -0.057 0.000 1.246 59 N CA 0.316 53.340 53.050 -0.044 0.000 0.879 59 N CB -0.002 38.501 38.487 0.026 0.000 1.098 59 N HN 0.260 nan 8.380 nan 0.000 0.444 60 F N 1.393 121.313 119.950 -0.050 0.000 2.646 60 F HA -0.066 4.455 4.527 -0.011 0.000 0.363 60 F C 1.517 177.319 175.800 0.003 0.000 1.143 60 F CA 0.777 58.764 58.000 -0.020 0.000 1.356 60 F CB 0.415 39.404 39.000 -0.018 0.000 1.055 60 F HN 0.163 nan 8.300 nan 0.000 0.606 61 R N 1.830 122.454 120.500 0.207 0.000 2.750 61 R HA 0.312 4.662 4.340 0.016 0.000 0.281 61 R C -0.663 175.720 176.300 0.138 0.000 0.972 61 R CA -1.392 54.786 56.100 0.129 0.000 0.912 61 R CB 1.638 31.981 30.300 0.072 0.000 1.187 61 R HN 0.372 nan 8.270 nan 0.000 0.464 62 K N 0.845 121.302 120.400 0.095 0.000 2.561 62 K HA -0.049 4.280 4.320 0.016 0.000 0.280 62 K C 0.679 177.325 176.600 0.077 0.000 0.975 62 K CA 0.405 56.736 56.287 0.073 0.000 1.024 62 K CB 0.578 33.093 32.500 0.025 0.000 0.883 62 K HN 0.588 nan 8.250 nan 0.000 0.496 63 S N 1.739 117.489 115.700 0.085 0.000 2.383 63 S HA -0.153 4.327 4.470 0.016 0.000 0.227 63 S C 1.867 176.493 174.600 0.044 0.000 1.026 63 S CA 1.251 59.523 58.200 0.120 0.000 0.981 63 S CB -0.054 63.290 63.200 0.240 0.000 0.818 63 S HN 0.721 nan 8.310 nan 0.000 0.472 64 A N 1.614 124.407 122.820 -0.045 0.000 1.908 64 A HA -0.190 4.140 4.320 0.016 0.000 0.218 64 A C 2.005 179.582 177.584 -0.013 0.000 1.181 64 A CA 1.887 53.883 52.037 -0.069 0.000 0.627 64 A CB -0.534 18.401 19.000 -0.107 0.000 0.818 64 A HN 0.450 nan 8.150 nan 0.000 0.445 65 K N -1.175 119.229 120.400 0.006 0.000 2.044 65 K HA -0.154 4.176 4.320 0.016 0.000 0.210 65 K C 2.061 178.684 176.600 0.039 0.000 1.049 65 K CA 2.069 58.368 56.287 0.020 0.000 0.927 65 K CB -0.263 32.252 32.500 0.025 0.000 0.713 65 K HN 0.519 nan 8.250 nan 0.000 0.443 66 T N 0.065 114.654 114.554 0.058 0.000 2.851 66 T HA -0.061 4.299 4.350 0.016 0.000 0.262 66 T C 1.826 176.581 174.700 0.091 0.000 1.043 66 T CA 1.024 63.171 62.100 0.079 0.000 1.140 66 T CB -0.012 68.911 68.868 0.092 0.000 0.872 66 T HN -0.042 nan 8.240 nan 0.000 0.446 67 V N 1.637 121.602 119.914 0.084 0.000 2.295 67 V HA -0.094 4.035 4.120 0.016 0.000 0.246 67 V C 2.843 178.976 176.094 0.066 0.000 1.049 67 V CA 2.016 64.367 62.300 0.086 0.000 1.024 67 V CB -1.274 30.590 31.823 0.069 0.000 0.648 67 V HN 0.589 nan 8.190 nan 0.000 0.447 68 G N -0.635 108.187 108.800 0.038 0.000 2.586 68 G HA2 -0.189 3.781 3.960 0.016 0.000 0.215 68 G HA3 -0.189 3.781 3.960 0.016 0.000 0.215 68 G C 0.958 175.883 174.900 0.042 0.000 1.128 68 G CA 0.819 45.936 45.100 0.029 0.000 0.774 68 G HN 0.542 nan 8.290 nan 0.000 0.543 69 D N -0.567 119.873 120.400 0.066 0.000 2.346 69 D HA 0.065 4.715 4.640 0.016 0.000 0.206 69 D C 2.505 178.872 176.300 0.112 0.000 1.001 69 D CA 0.088 54.133 54.000 0.074 0.000 0.871 69 D CB 0.438 41.304 40.800 0.109 0.000 0.943 69 D HN 0.236 nan 8.370 nan 0.000 0.518 70 V N 0.744 120.755 119.914 0.161 0.000 2.374 70 V HA -0.054 4.076 4.120 0.016 0.000 0.241 70 V C 2.325 178.528 176.094 0.183 0.000 1.034 70 V CA 0.718 63.167 62.300 0.248 0.000 1.037 70 V CB -0.258 31.683 31.823 0.197 0.000 0.682 70 V HN 0.108 nan 8.190 nan 0.000 0.463 71 I N 1.423 122.062 120.570 0.116 0.000 2.361 71 I HA -0.120 4.059 4.170 0.016 0.000 0.251 71 I C 2.458 178.608 176.117 0.055 0.000 1.133 71 I CA 1.744 63.088 61.300 0.074 0.000 1.413 71 I CB -0.862 37.168 38.000 0.051 0.000 1.073 71 I HN 0.389 nan 8.210 nan 0.000 0.424 72 G N -0.369 108.471 108.800 0.068 0.000 2.464 72 G HA2 -0.086 3.884 3.960 0.016 0.000 0.217 72 G HA3 -0.086 3.884 3.960 0.016 0.000 0.217 72 G C 1.604 176.560 174.900 0.094 0.000 1.138 72 G CA 0.259 45.404 45.100 0.075 0.000 0.793 72 G HN 0.387 nan 8.290 nan 0.000 0.539 73 Q N -1.860 117.923 119.800 -0.027 0.000 2.245 73 Q HA 0.197 4.547 4.340 0.016 0.000 0.250 73 Q C 0.878 176.688 176.000 -0.317 0.000 0.830 73 Q CA 0.210 55.828 55.803 -0.309 0.000 0.950 73 Q CB 0.850 29.113 28.738 -0.792 0.000 1.124 73 Q HN 0.617 nan 8.270 nan 0.000 0.502 74 Y N -1.844 118.650 120.300 0.322 0.000 2.912 74 Y HA 0.219 4.777 4.550 0.014 0.000 0.250 74 Y C 0.549 176.524 175.900 0.125 0.000 1.073 74 Y CA -0.301 57.961 58.100 0.270 0.000 1.275 74 Y CB 0.242 38.822 38.460 0.200 0.000 1.470 74 Y HN -0.011 nan 8.280 nan 0.000 0.447 75 H N 3.915 123.031 119.070 0.076 0.000 2.594 75 H HA 0.378 4.944 4.556 0.017 0.000 0.304 75 H C -2.546 172.623 175.328 -0.264 0.000 1.068 75 H CA -2.483 53.523 56.048 -0.069 0.000 1.308 75 H CB 1.005 30.772 29.762 0.008 0.000 1.409 75 H HN -0.005 nan 8.280 nan 0.000 0.460 81 S N 1.991 117.735 115.700 0.074 0.000 2.453 81 S HA 0.113 4.592 4.470 0.016 0.000 0.231 81 S C 1.763 176.365 174.600 0.004 0.000 1.005 81 S CA 1.143 59.369 58.200 0.044 0.000 0.949 81 S CB -0.362 62.869 63.200 0.052 0.000 0.774 81 S HN 0.421 nan 8.310 nan 0.000 0.510 82 V N 0.427 120.353 119.914 0.020 0.000 2.358 82 V HA -0.155 3.974 4.120 0.016 0.000 0.246 82 V C 1.978 178.114 176.094 0.069 0.000 1.047 82 V CA 1.600 63.895 62.300 -0.008 0.000 1.035 82 V CB -0.639 31.203 31.823 0.031 0.000 0.658 82 V HN 0.517 nan 8.190 nan 0.000 0.452 83 Y N 1.136 121.426 120.300 -0.016 0.000 2.263 83 Y HA -0.131 4.427 4.550 0.014 0.000 0.292 83 Y C 2.446 178.344 175.900 -0.004 0.000 1.130 83 Y CA 1.701 59.799 58.100 -0.003 0.000 1.179 83 Y CB -0.161 38.303 38.460 0.006 0.000 0.998 83 Y HN 0.338 nan 8.280 nan 0.000 0.532 84 E N -0.400 119.785 120.200 -0.026 0.000 2.204 84 E HA -0.165 4.195 4.350 0.016 0.000 0.195 84 E C 2.202 178.729 176.600 -0.121 0.000 0.990 84 E CA 1.163 57.507 56.400 -0.094 0.000 0.821 84 E CB -0.189 29.502 29.700 -0.015 0.000 0.750 84 E HN 0.533 nan 8.360 nan 0.000 0.477 85 A N 0.445 123.206 122.820 -0.097 0.000 1.903 85 A HA -0.040 4.289 4.320 0.016 0.000 0.213 85 A C 2.061 179.577 177.584 -0.113 0.000 1.185 85 A CA 0.780 52.757 52.037 -0.099 0.000 0.628 85 A CB -0.322 18.621 19.000 -0.095 0.000 0.830 85 A HN 0.240 nan 8.150 nan 0.000 0.446 86 M N -0.318 119.215 119.600 -0.112 0.000 2.117 86 M HA -0.126 4.364 4.480 0.016 0.000 0.262 86 M C 1.920 178.124 176.300 -0.160 0.000 1.065 86 M CA 1.766 57.011 55.300 -0.091 0.000 1.114 86 M CB -0.190 32.400 32.600 -0.018 0.000 1.361 86 M HN 0.201 nan 8.290 nan 0.000 0.408 87 V N 0.467 120.199 119.914 -0.303 0.000 2.295 87 V HA -0.292 3.837 4.120 0.016 0.000 0.246 87 V C 2.497 178.464 176.094 -0.211 0.000 1.049 87 V CA 2.128 64.244 62.300 -0.307 0.000 1.024 87 V CB -0.794 30.771 31.823 -0.430 0.000 0.648 87 V HN 0.535 nan 8.190 nan 0.000 0.447 88 R N -0.483 119.905 120.500 -0.187 0.000 2.159 88 R HA -0.116 4.233 4.340 0.016 0.000 0.237 88 R C 2.070 178.260 176.300 -0.184 0.000 1.131 88 R CA 1.315 57.304 56.100 -0.183 0.000 0.982 88 R CB -0.232 29.986 30.300 -0.135 0.000 0.868 88 R HN 0.465 nan 8.270 nan 0.000 0.453 89 L N 0.389 121.533 121.223 -0.132 0.000 2.465 89 L HA -0.037 4.312 4.340 0.016 0.000 0.224 89 L C 1.707 178.521 176.870 -0.094 0.000 1.145 89 L CA 0.846 55.630 54.840 -0.093 0.000 0.834 89 L CB 0.062 42.090 42.059 -0.053 0.000 0.944 89 L HN 0.201 nan 8.230 nan 0.000 0.451 90 S N -2.052 113.571 115.700 -0.128 0.000 2.582 90 S HA 0.153 4.633 4.470 0.016 0.000 0.234 90 S C 0.470 174.952 174.600 -0.196 0.000 0.961 90 S CA -0.614 57.529 58.200 -0.096 0.000 0.953 90 S CB 0.046 63.222 63.200 -0.040 0.000 0.800 90 S HN 0.347 nan 8.310 nan 0.000 0.471 91 Q N 1.221 120.793 119.800 -0.380 0.000 2.347 91 Q HA 0.318 4.668 4.340 0.016 0.000 0.262 91 Q C -0.279 175.360 176.000 -0.603 0.000 0.980 91 Q CA -0.685 54.623 55.803 -0.826 0.000 0.867 91 Q CB 1.459 29.357 28.738 -1.400 0.000 1.242 91 Q HN 0.102 nan 8.270 nan 0.000 0.453 92 D N 1.959 122.178 120.400 -0.301 0.000 2.172 92 D HA -0.182 4.468 4.640 0.016 0.000 0.196 92 D C 1.264 177.637 176.300 0.122 0.000 0.999 92 D CA 1.504 55.541 54.000 0.061 0.000 0.856 92 D CB 0.131 41.132 40.800 0.335 0.000 0.934 92 D HN 0.746 nan 8.370 nan 0.000 0.453 93 W N -0.246 121.080 121.300 0.044 0.000 3.278 93 W HA 0.355 5.023 4.660 0.014 0.000 0.308 93 W C 1.748 178.327 176.519 0.101 0.000 1.253 93 W CA -0.347 57.032 57.345 0.057 0.000 1.759 93 W CB 0.129 29.598 29.460 0.016 0.000 1.093 93 W HN -0.213 nan 8.180 nan 0.000 0.648 94 K N 0.427 120.706 120.400 -0.202 0.000 2.344 94 K HA 0.269 4.598 4.320 0.016 0.000 0.200 94 K C 0.508 177.172 176.600 0.106 0.000 1.132 94 K CA 0.206 56.449 56.287 -0.073 0.000 0.935 94 K CB 0.282 32.594 32.500 -0.313 0.000 1.089 94 K HN -0.046 nan 8.250 nan 0.000 0.496 95 L N 1.161 122.368 121.223 -0.027 0.000 2.325 95 L HA 0.376 4.725 4.340 0.016 0.000 0.278 95 L C 1.196 178.053 176.870 -0.021 0.000 1.023 95 L CA -0.651 54.194 54.840 0.007 0.000 0.811 95 L CB 1.468 43.518 42.059 -0.016 0.000 1.249 95 L HN 0.062 nan 8.230 nan 0.000 0.431 96 R N 0.319 120.785 120.500 -0.057 0.000 2.148 96 R HA -0.028 4.322 4.340 0.016 0.000 0.227 96 R C -0.279 175.771 176.300 -0.417 0.000 1.103 96 R CA 1.090 57.064 56.100 -0.210 0.000 0.983 96 R CB 0.055 30.226 30.300 -0.215 0.000 0.874 96 R HN 0.614 nan 8.270 nan 0.000 0.451 97 H N -1.154 117.912 119.070 -0.008 0.000 3.108 97 H HA 0.150 4.715 4.556 0.015 0.000 0.329 97 H C -0.697 174.624 175.328 -0.012 0.000 0.978 97 H CA -0.743 55.289 56.048 -0.027 0.000 1.413 97 H CB 1.771 31.477 29.762 -0.094 0.000 1.670 97 H HN -0.101 nan 8.280 nan 0.000 0.512 98 V N 2.066 122.038 119.914 0.098 0.000 2.999 98 V HA 0.044 4.174 4.120 0.016 0.000 0.307 98 V C 0.680 176.813 176.094 0.065 0.000 1.084 98 V CA 0.022 62.352 62.300 0.050 0.000 1.155 98 V CB 0.610 32.456 31.823 0.038 0.000 0.975 98 V HN 0.821 nan 8.190 nan 0.000 0.490 99 L N 2.865 124.117 121.223 0.047 0.000 2.515 99 L HA 0.450 4.800 4.340 0.016 0.000 0.223 99 L C 0.518 177.421 176.870 0.055 0.000 1.079 99 L CA 0.358 55.231 54.840 0.054 0.000 0.857 99 L CB 0.215 42.302 42.059 0.045 0.000 1.050 99 L HN 0.575 nan 8.230 nan 0.000 0.476 100 I N -0.055 120.544 120.570 0.049 0.000 2.433 100 I HA 0.194 4.374 4.170 0.016 0.000 0.292 100 I C -0.295 175.880 176.117 0.096 0.000 1.001 100 I CA -0.531 60.809 61.300 0.067 0.000 1.119 100 I CB 2.026 40.056 38.000 0.049 0.000 1.289 100 I HN -0.028 nan 8.210 nan 0.000 0.438 101 E N 7.204 127.486 120.200 0.137 0.000 2.130 101 E HA 0.355 4.714 4.350 0.016 0.000 0.284 101 E C -0.825 175.966 176.600 0.318 0.000 1.018 101 E CA -0.372 56.158 56.400 0.216 0.000 0.817 101 E CB 2.152 31.985 29.700 0.221 0.000 1.078 101 E HN 0.490 nan 8.360 nan 0.000 0.396 102 M N 3.426 123.187 119.600 0.270 0.000 2.364 102 M HA 0.209 4.699 4.480 0.016 0.000 0.334 102 M C -0.982 175.458 176.300 0.232 0.000 1.107 102 M CA -0.557 54.898 55.300 0.259 0.000 0.988 102 M CB 1.568 34.254 32.600 0.144 0.000 1.673 102 M HN 0.448 nan 8.290 nan 0.000 0.441 103 H N 3.535 122.612 119.070 0.013 0.000 2.505 103 H HA 0.680 5.253 4.556 0.028 0.000 0.338 103 H C -0.476 174.816 175.328 -0.060 0.000 1.057 103 H CA 0.658 56.604 56.048 -0.170 0.000 1.202 103 H CB 1.269 30.633 29.762 -0.664 0.000 1.466 103 H HN 0.976 nan 8.280 nan 0.000 0.499 104 G N 3.599 112.168 108.800 -0.385 0.000 2.423 104 G HA2 -0.246 3.723 3.960 0.016 0.000 0.684 104 G HA3 -0.246 3.723 3.960 0.016 0.000 0.684 104 G C -0.888 173.972 174.900 -0.066 0.000 1.309 104 G CA -0.864 44.120 45.100 -0.194 0.000 0.950 104 G HN 0.682 nan 8.290 nan 0.000 0.587 105 N N 1.195 119.885 118.700 -0.015 0.000 2.412 105 N HA 0.047 4.797 4.740 0.016 0.000 0.279 105 N C 1.116 176.675 175.510 0.082 0.000 1.287 105 N CA 0.449 53.517 53.050 0.030 0.000 0.948 105 N CB -0.058 38.447 38.487 0.029 0.000 1.255 105 N HN 0.683 nan 8.380 nan 0.000 0.485 106 N N 3.197 121.959 118.700 0.104 0.000 2.376 106 N HA 0.197 4.946 4.740 0.016 0.000 0.249 106 N C 0.726 176.346 175.510 0.183 0.000 1.140 106 N CA 0.049 53.166 53.050 0.113 0.000 0.870 106 N CB -0.207 38.335 38.487 0.092 0.000 1.124 106 N HN 0.588 nan 8.380 nan 0.000 0.505 107 G N -0.133 108.772 108.800 0.175 0.000 2.660 107 G HA2 -0.037 3.933 3.960 0.016 0.000 0.215 107 G HA3 -0.037 3.933 3.960 0.016 0.000 0.215 107 G C -0.938 174.099 174.900 0.229 0.000 1.345 107 G CA -0.174 45.053 45.100 0.213 0.000 0.877 107 G HN 1.002 nan 8.290 nan 0.000 0.549 108 S N -2.321 113.474 115.700 0.158 0.000 2.587 108 S HA 0.559 5.039 4.470 0.016 0.000 0.269 108 S C 0.795 175.083 174.600 -0.520 0.000 1.154 108 S CA 0.468 58.464 58.200 -0.341 0.000 0.824 108 S CB 1.297 64.366 63.200 -0.217 0.000 1.118 108 S HN 1.796 nan 8.310 nan 0.000 0.462 109 I N 1.307 121.277 120.570 -0.999 0.000 3.083 109 I HA 0.012 4.191 4.170 0.016 0.000 0.273 109 I C 0.255 176.194 176.117 -0.297 0.000 1.297 109 I CA 1.108 61.939 61.300 -0.781 0.000 1.452 109 I CB 0.008 37.551 38.000 -0.762 0.000 1.078 109 I HN 0.562 nan 8.210 nan 0.000 0.484 110 D N 0.956 121.220 120.400 -0.227 0.000 2.340 110 D HA -0.002 4.647 4.640 0.016 0.000 0.217 110 D C 0.414 176.682 176.300 -0.055 0.000 1.081 110 D CA 0.134 54.064 54.000 -0.118 0.000 0.842 110 D CB -0.212 40.522 40.800 -0.110 0.000 0.934 110 D HN 0.225 nan 8.370 nan 0.000 0.511 111 N N 1.880 120.569 118.700 -0.018 0.000 2.740 111 N HA -0.171 4.578 4.740 0.016 0.000 0.248 111 N C -1.316 174.211 175.510 0.028 0.000 1.062 111 N CA 0.318 53.391 53.050 0.039 0.000 0.704 111 N CB -0.937 37.567 38.487 0.028 0.000 0.968 111 N HN 0.040 nan 8.380 nan 0.000 0.547 112 D N 0.657 121.069 120.400 0.019 0.000 2.382 112 D HA 0.243 4.893 4.640 0.016 0.000 0.245 112 D C -1.893 174.437 176.300 0.049 0.000 1.120 112 D CA -0.813 53.199 54.000 0.020 0.000 0.890 112 D CB 0.485 41.285 40.800 -0.001 0.000 1.201 112 D HN 0.279 nan 8.370 nan 0.000 0.433 113 P HA 0.149 nan 4.420 nan 0.000 0.268 113 P C -2.489 174.860 177.300 0.082 0.000 1.205 113 P CA -0.979 62.160 63.100 0.065 0.000 0.771 113 P CB -0.008 31.729 31.700 0.061 0.000 0.858 114 P HA 0.196 nan 4.420 nan 0.000 0.277 114 P C -0.259 177.147 177.300 0.177 0.000 1.271 114 P CA -0.410 62.766 63.100 0.126 0.000 0.795 114 P CB 0.461 32.219 31.700 0.097 0.000 1.101 115 A N 0.343 123.282 122.820 0.198 0.000 2.366 115 A HA 0.470 4.799 4.320 0.016 0.000 0.250 115 A C 0.520 178.278 177.584 0.291 0.000 1.099 115 A CA 0.076 52.260 52.037 0.244 0.000 0.794 115 A CB -0.804 18.351 19.000 0.258 0.000 1.056 115 A HN 0.647 nan 8.150 nan 0.000 0.499 116 A N 0.718 123.680 122.820 0.237 0.000 2.371 116 A HA 0.448 4.778 4.320 0.016 0.000 0.257 116 A C 1.302 178.769 177.584 -0.195 0.000 1.089 116 A CA 0.128 52.154 52.037 -0.019 0.000 0.794 116 A CB -0.215 18.747 19.000 -0.065 0.000 1.029 116 A HN 1.256 nan 8.150 nan 0.000 0.488 117 M N 1.646 120.943 119.600 -0.505 0.000 2.521 117 M HA -0.176 4.314 4.480 0.016 0.000 0.260 117 M C 1.456 177.597 176.300 -0.266 0.000 1.068 117 M CA 1.588 56.605 55.300 -0.472 0.000 1.060 117 M CB -0.673 31.504 32.600 -0.704 0.000 1.398 117 M HN 0.713 nan 8.290 nan 0.000 0.473 118 R N 0.403 120.665 120.500 -0.397 0.000 2.153 118 R HA -0.019 4.331 4.340 0.016 0.000 0.218 118 R C 1.123 177.209 176.300 -0.358 0.000 1.072 118 R CA 1.234 57.081 56.100 -0.422 0.000 0.990 118 R CB -1.152 28.821 30.300 -0.545 0.000 0.889 118 R HN 0.536 nan 8.270 nan 0.000 0.452 119 Y N 1.603 121.904 120.300 0.001 0.000 2.389 119 Y HA 0.216 4.774 4.550 0.012 0.000 0.292 119 Y C 1.074 176.993 175.900 0.031 0.000 1.117 119 Y CA -0.009 58.099 58.100 0.013 0.000 1.195 119 Y CB -0.517 37.946 38.460 0.005 0.000 1.076 119 Y HN -0.193 nan 8.280 nan 0.000 0.548 120 T N 2.729 117.386 114.554 0.170 0.000 2.834 120 T HA 0.172 4.531 4.350 0.016 0.000 0.298 120 T C -0.134 174.660 174.700 0.155 0.000 0.966 120 T CA -0.179 62.022 62.100 0.167 0.000 1.141 120 T CB 0.298 69.312 68.868 0.245 0.000 0.905 120 T HN 0.183 nan 8.240 nan 0.000 0.535 121 E N 1.039 121.338 120.200 0.164 0.000 2.221 121 E HA 0.732 5.091 4.350 0.016 0.000 0.268 121 E C -0.584 176.211 176.600 0.326 0.000 0.933 121 E CA -0.879 55.650 56.400 0.216 0.000 0.809 121 E CB 1.820 31.630 29.700 0.182 0.000 1.190 121 E HN 0.685 nan 8.360 nan 0.000 0.406 122 A N 1.981 125.029 122.820 0.379 0.000 2.609 122 A HA 0.757 5.086 4.320 0.016 0.000 0.291 122 A C -1.519 176.192 177.584 0.211 0.000 1.096 122 A CA -0.857 51.398 52.037 0.363 0.000 0.684 122 A CB 1.652 20.787 19.000 0.225 0.000 1.282 122 A HN 0.626 nan 8.150 nan 0.000 0.412 123 K N 0.047 120.492 120.400 0.076 0.000 2.615 123 K HA 0.668 4.998 4.320 0.016 0.000 0.291 123 K C -1.501 175.101 176.600 0.003 0.000 1.017 123 K CA -0.946 55.309 56.287 -0.053 0.000 0.882 123 K CB 0.764 33.089 32.500 -0.292 0.000 1.522 123 K HN 0.485 nan 8.250 nan 0.000 0.412 124 L N 2.047 123.287 121.223 0.029 0.000 2.426 124 L HA 0.170 4.520 4.340 0.016 0.000 0.271 124 L C 0.189 177.139 176.870 0.133 0.000 1.169 124 L CA -0.387 54.504 54.840 0.085 0.000 0.836 124 L CB 1.190 43.319 42.059 0.116 0.000 1.112 124 L HN 0.699 nan 8.230 nan 0.000 0.465 125 S N 2.137 117.909 115.700 0.120 0.000 2.569 125 S HA 0.045 4.525 4.470 0.016 0.000 0.274 125 S C 1.361 175.982 174.600 0.036 0.000 1.353 125 S CA -0.583 57.682 58.200 0.107 0.000 1.023 125 S CB 0.666 63.883 63.200 0.028 0.000 0.876 125 S HN 0.454 nan 8.310 nan 0.000 0.540 126 L N 0.952 122.107 121.223 -0.114 0.000 2.127 126 L HA -0.149 4.201 4.340 0.016 0.000 0.211 126 L C 2.173 178.942 176.870 -0.169 0.000 1.089 126 L CA 0.925 55.694 54.840 -0.117 0.000 0.757 126 L CB -0.362 41.665 42.059 -0.054 0.000 0.899 126 L HN 0.554 nan 8.230 nan 0.000 0.434 127 L N -0.863 120.170 121.223 -0.318 0.000 2.209 127 L HA 0.003 4.352 4.340 0.016 0.000 0.207 127 L C 2.555 179.383 176.870 -0.069 0.000 1.094 127 L CA 1.426 55.975 54.840 -0.485 0.000 0.790 127 L CB -0.436 41.249 42.059 -0.623 0.000 0.932 127 L HN 0.126 nan 8.230 nan 0.000 0.447 128 A N -0.935 121.889 122.820 0.006 0.000 2.015 128 A HA -0.175 4.154 4.320 0.016 0.000 0.219 128 A C 2.077 179.692 177.584 0.051 0.000 1.163 128 A CA 1.423 53.500 52.037 0.065 0.000 0.646 128 A CB -0.460 18.577 19.000 0.062 0.000 0.806 128 A HN 0.541 nan 8.150 nan 0.000 0.448 129 E N -0.167 120.068 120.200 0.060 0.000 2.268 129 E HA -0.152 4.208 4.350 0.016 0.000 0.195 129 E C 1.487 178.120 176.600 0.056 0.000 0.995 129 E CA 0.842 57.299 56.400 0.095 0.000 0.836 129 E CB -0.053 29.735 29.700 0.147 0.000 0.763 129 E HN 0.579 nan 8.360 nan 0.000 0.491 130 E N 0.694 120.930 120.200 0.059 0.000 2.158 130 E HA -0.065 4.295 4.350 0.016 0.000 0.191 130 E C 2.255 178.890 176.600 0.060 0.000 0.982 130 E CA 0.341 56.799 56.400 0.097 0.000 0.823 130 E CB -0.052 29.746 29.700 0.164 0.000 0.766 130 E HN 0.327 nan 8.360 nan 0.000 0.468 131 L N 0.174 121.408 121.223 0.018 0.000 2.079 131 L HA -0.153 4.196 4.340 0.016 0.000 0.210 131 L C 2.185 178.985 176.870 -0.115 0.000 1.081 131 L CA 0.961 55.741 54.840 -0.100 0.000 0.752 131 L CB -0.262 41.718 42.059 -0.132 0.000 0.896 131 L HN 0.087 nan 8.230 nan 0.000 0.433 132 L N -1.091 120.033 121.223 -0.165 0.000 2.607 132 L HA 0.094 4.444 4.340 0.016 0.000 0.228 132 L C 1.284 177.971 176.870 -0.305 0.000 1.123 132 L CA -0.192 54.442 54.840 -0.343 0.000 0.890 132 L CB -0.076 41.560 42.059 -0.704 0.000 1.103 132 L HN 0.111 nan 8.230 nan 0.000 0.468 133 R N 0.964 121.391 120.500 -0.122 0.000 2.585 133 R HA -0.086 4.263 4.340 0.016 0.000 0.275 133 R C -0.018 176.259 176.300 -0.038 0.000 1.018 133 R CA 0.618 56.700 56.100 -0.029 0.000 1.072 133 R CB 0.193 30.510 30.300 0.028 0.000 0.953 133 R HN 0.172 nan 8.270 nan 0.000 0.419 134 D N 2.191 122.590 120.400 -0.001 0.000 2.911 134 D HA -0.259 4.391 4.640 0.016 0.000 0.199 134 D C 0.732 177.003 176.300 -0.050 0.000 1.041 134 D CA 1.350 55.339 54.000 -0.017 0.000 1.013 134 D CB -1.185 39.598 40.800 -0.030 0.000 1.093 134 D HN 0.704 nan 8.370 nan 0.000 0.431 135 I N 1.057 121.604 120.570 -0.039 0.000 2.700 135 I HA -0.204 3.976 4.170 0.016 0.000 0.261 135 I C 1.169 177.287 176.117 0.001 0.000 1.219 135 I CA 1.272 62.578 61.300 0.010 0.000 1.463 135 I CB 0.092 38.113 38.000 0.036 0.000 1.092 135 I HN 0.093 nan 8.210 nan 0.000 0.452 136 N N 0.913 119.604 118.700 -0.014 0.000 2.346 136 N HA 0.004 4.753 4.740 0.016 0.000 0.225 136 N C 0.056 175.389 175.510 -0.295 0.000 1.144 136 N CA 0.089 53.104 53.050 -0.058 0.000 0.837 136 N CB 0.082 38.618 38.487 0.082 0.000 1.069 136 N HN 0.337 nan 8.380 nan 0.000 0.487 137 K N 0.580 120.684 120.400 -0.494 0.000 3.099 137 K HA 0.113 4.442 4.320 0.016 0.000 0.197 137 K C -0.794 175.212 176.600 -0.991 0.000 1.114 137 K CA -0.307 55.378 56.287 -1.003 0.000 1.024 137 K CB 0.612 32.896 32.500 -0.360 0.000 0.711 137 K HN 0.055 nan 8.250 nan 0.000 0.432 138 E N 0.778 120.523 120.200 -0.758 0.000 2.183 138 E HA -0.244 4.115 4.350 0.016 0.000 0.196 138 E C 0.571 177.056 176.600 -0.192 0.000 1.364 138 E CA 1.041 57.208 56.400 -0.388 0.000 0.700 138 E CB -0.919 28.624 29.700 -0.261 0.000 1.106 138 E HN 0.632 nan 8.360 nan 0.000 0.347 139 T N -4.247 110.223 114.554 -0.140 0.000 3.018 139 T HA 0.230 4.589 4.350 0.016 0.000 0.246 139 T C 0.857 175.551 174.700 -0.011 0.000 1.026 139 T CA 0.432 62.489 62.100 -0.073 0.000 1.081 139 T CB 0.429 69.243 68.868 -0.091 0.000 0.970 139 T HN 0.221 nan 8.240 nan 0.000 0.475 140 V N -0.526 119.423 119.914 0.058 0.000 2.914 140 V HA 0.757 4.887 4.120 0.016 0.000 0.314 140 V C -0.317 175.890 176.094 0.189 0.000 1.084 140 V CA -1.186 61.175 62.300 0.101 0.000 0.963 140 V CB 1.829 33.696 31.823 0.075 0.000 1.025 140 V HN 0.173 nan 8.190 nan 0.000 0.432 141 S N 2.759 118.521 115.700 0.105 0.000 2.549 141 S HA 0.586 5.065 4.470 0.016 0.000 0.283 141 S C -0.673 174.013 174.600 0.143 0.000 1.320 141 S CA 0.199 58.473 58.200 0.123 0.000 1.058 141 S CB -0.204 63.019 63.200 0.039 0.000 0.882 141 S HN 0.523 nan 8.310 nan 0.000 0.498 142 F N 2.082 121.992 119.950 -0.067 0.000 2.492 142 F HA 0.680 5.216 4.527 0.015 0.000 0.327 142 F C 0.203 175.979 175.800 -0.040 0.000 1.079 142 F CA -0.907 57.049 58.000 -0.074 0.000 0.967 142 F CB 1.186 40.146 39.000 -0.066 0.000 1.169 142 F HN 0.348 nan 8.300 nan 0.000 0.472 143 I N 3.619 124.227 120.570 0.062 0.000 2.802 143 I HA 0.449 4.629 4.170 0.016 0.000 0.298 143 I C -2.597 173.555 176.117 0.058 0.000 1.176 143 I CA -2.631 58.691 61.300 0.036 0.000 1.025 143 I CB 2.810 40.797 38.000 -0.021 0.000 1.243 143 I HN 0.300 nan 8.210 nan 0.000 0.424 144 P HA 0.064 nan 4.420 nan 0.000 0.267 144 P C -1.161 176.184 177.300 0.076 0.000 1.200 144 P CA -0.110 63.028 63.100 0.064 0.000 0.772 144 P CB 0.230 31.954 31.700 0.039 0.000 0.855 145 N N 2.275 121.029 118.700 0.091 0.000 2.328 145 N HA -0.066 4.683 4.740 0.016 0.000 0.277 145 N C 1.164 176.730 175.510 0.093 0.000 1.286 145 N CA -0.080 53.056 53.050 0.142 0.000 0.949 145 N CB -0.535 38.044 38.487 0.153 0.000 1.136 145 N HN 0.483 nan 8.380 nan 0.000 0.550 146 Y N -1.438 118.890 120.300 0.048 0.000 2.274 146 Y HA -0.021 4.539 4.550 0.015 0.000 0.290 146 Y C 1.201 177.106 175.900 0.008 0.000 1.145 146 Y CA 1.593 59.703 58.100 0.018 0.000 1.203 146 Y CB -0.633 37.831 38.460 0.005 0.000 0.984 146 Y HN 0.572 nan 8.280 nan 0.000 0.533 147 D N -1.492 118.507 120.400 -0.668 0.000 2.369 147 D HA 0.001 4.651 4.640 0.016 0.000 0.211 147 D C 0.108 176.266 176.300 -0.236 0.000 1.077 147 D CA 0.565 54.273 54.000 -0.486 0.000 0.842 147 D CB -0.521 39.865 40.800 -0.690 0.000 0.947 147 D HN 0.285 nan 8.370 nan 0.000 0.509 148 D N -0.219 120.084 120.400 -0.161 0.000 2.746 148 D HA -0.162 4.487 4.640 0.016 0.000 0.236 148 D C 0.906 177.167 176.300 -0.065 0.000 1.129 148 D CA 1.414 55.371 54.000 -0.072 0.000 0.691 148 D CB -1.276 39.497 40.800 -0.044 0.000 1.077 148 D HN 0.505 nan 8.370 nan 0.000 0.432 149 T N -5.309 109.195 114.554 -0.083 0.000 3.071 149 T HA 0.215 4.574 4.350 0.016 0.000 0.239 149 T C 1.112 175.808 174.700 -0.007 0.000 0.997 149 T CA 0.927 62.995 62.100 -0.053 0.000 1.134 149 T CB 0.787 69.606 68.868 -0.081 0.000 0.928 149 T HN 0.170 nan 8.240 nan 0.000 0.453 150 T N 0.511 115.070 114.554 0.008 0.000 2.905 150 T HA 0.724 5.083 4.350 0.016 0.000 0.283 150 T C -1.448 173.340 174.700 0.147 0.000 1.031 150 T CA -1.011 61.140 62.100 0.085 0.000 1.002 150 T CB 0.914 69.843 68.868 0.103 0.000 1.200 150 T HN 0.285 nan 8.240 nan 0.000 0.560 151 L N 1.951 123.316 121.223 0.238 0.000 2.346 151 L HA 0.656 5.006 4.340 0.016 0.000 0.274 151 L C -0.236 176.820 176.870 0.310 0.000 1.007 151 L CA -0.870 54.135 54.840 0.275 0.000 0.818 151 L CB 1.898 44.159 42.059 0.337 0.000 1.284 151 L HN 0.818 nan 8.230 nan 0.000 0.424 152 E N 2.705 122.942 120.200 0.062 0.000 2.392 152 E HA 0.666 5.026 4.350 0.016 0.000 0.269 152 E C -2.900 173.190 176.600 -0.850 0.000 0.924 152 E CA -2.278 53.909 56.400 -0.354 0.000 0.784 152 E CB 2.529 32.127 29.700 -0.169 0.000 1.292 152 E HN 0.157 nan 8.360 nan 0.000 0.447 153 P HA 0.214 nan 4.420 nan 0.000 0.292 153 P C -0.071 176.875 177.300 -0.591 0.000 1.283 153 P CA -0.616 61.736 63.100 -1.248 0.000 0.835 153 P CB 1.228 32.117 31.700 -1.351 0.000 1.017 154 M N 1.276 120.643 119.600 -0.388 0.000 2.229 154 M HA 0.004 4.494 4.480 0.016 0.000 0.264 154 M C 0.814 176.985 176.300 -0.214 0.000 1.063 154 M CA 1.693 56.856 55.300 -0.229 0.000 1.114 154 M CB 0.144 32.658 32.600 -0.143 0.000 1.387 154 M HN 0.179 nan 8.290 nan 0.000 0.420 155 V N -0.161 119.617 119.914 -0.226 0.000 3.178 155 V HA 0.428 4.558 4.120 0.016 0.000 0.302 155 V C -1.569 174.430 176.094 -0.159 0.000 1.262 155 V CA -1.079 61.108 62.300 -0.189 0.000 1.030 155 V CB 2.391 34.099 31.823 -0.192 0.000 1.074 155 V HN 0.036 nan 8.190 nan 0.000 0.438 156 L N 5.250 126.402 121.223 -0.119 0.000 2.343 156 L HA 0.473 4.823 4.340 0.016 0.000 0.275 156 L C -1.614 175.299 176.870 0.072 0.000 1.056 156 L CA -1.726 53.070 54.840 -0.072 0.000 0.804 156 L CB 1.717 43.712 42.059 -0.106 0.000 1.203 156 L HN 0.466 nan 8.230 nan 0.000 0.440 157 P HA -0.216 nan 4.420 nan 0.000 0.217 157 P C 0.600 177.913 177.300 0.021 0.000 1.151 157 P CA 1.052 64.142 63.100 -0.017 0.000 0.849 157 P CB 0.130 31.784 31.700 -0.077 0.000 0.787 158 S N -1.266 114.435 115.700 0.001 0.000 3.572 158 S HA -0.193 4.286 4.470 0.016 0.000 0.394 158 S C 0.964 175.589 174.600 0.041 0.000 0.923 158 S CA -0.086 58.093 58.200 -0.034 0.000 1.291 158 S CB -1.130 62.112 63.200 0.069 0.000 0.914 158 S HN 0.058 nan 8.310 nan 0.000 0.545 159 R N 0.842 121.356 120.500 0.022 0.000 2.346 159 R HA 0.183 4.532 4.340 0.016 0.000 0.199 159 R C 0.513 176.980 176.300 0.277 0.000 1.015 159 R CA 0.909 57.080 56.100 0.119 0.000 1.058 159 R CB -1.079 29.275 30.300 0.090 0.000 0.921 159 R HN 0.715 nan 8.270 nan 0.000 0.475 160 F N -2.859 117.175 119.950 0.140 0.000 2.619 160 F HA 0.505 5.041 4.527 0.015 0.000 0.308 160 F C -2.865 172.824 175.800 -0.186 0.000 1.097 160 F CA -3.536 54.470 58.000 0.010 0.000 0.953 160 F CB 1.482 40.436 39.000 -0.077 0.000 1.287 160 F HN -0.299 nan 8.300 nan 0.000 0.446 161 P HA 0.085 nan 4.420 nan 0.000 0.238 161 P C 0.214 177.290 177.300 -0.374 0.000 1.679 161 P CA 0.581 63.192 63.100 -0.815 0.000 1.080 161 P CB -0.140 31.078 31.700 -0.804 0.000 1.961 162 N N 1.705 120.053 118.700 -0.586 0.000 2.205 162 N HA -0.198 4.551 4.740 0.016 0.000 0.186 162 N C 1.339 176.776 175.510 -0.122 0.000 1.015 162 N CA 1.078 53.906 53.050 -0.370 0.000 0.862 162 N CB -0.556 37.612 38.487 -0.531 0.000 0.986 162 N HN 0.168 nan 8.380 nan 0.000 0.429 163 L N 0.054 121.186 121.223 -0.152 0.000 1.994 163 L HA -0.022 4.327 4.340 0.016 0.000 0.208 163 L C 1.976 178.819 176.870 -0.046 0.000 1.071 163 L CA 1.481 56.272 54.840 -0.083 0.000 0.745 163 L CB -0.476 41.530 42.059 -0.087 0.000 0.892 163 L HN 0.241 nan 8.230 nan 0.000 0.431 164 L N -1.586 119.576 121.223 -0.101 0.000 2.056 164 L HA -0.171 4.178 4.340 0.016 0.000 0.207 164 L C 2.381 179.288 176.870 0.062 0.000 1.078 164 L CA 0.981 55.751 54.840 -0.118 0.000 0.749 164 L CB -0.585 41.278 42.059 -0.327 0.000 0.901 164 L HN 0.133 nan 8.230 nan 0.000 0.433 165 V N -0.077 119.879 119.914 0.071 0.000 2.261 165 V HA -0.249 3.880 4.120 0.016 0.000 0.246 165 V C 1.887 178.057 176.094 0.125 0.000 1.047 165 V CA 1.932 64.324 62.300 0.153 0.000 1.015 165 V CB -0.533 31.446 31.823 0.259 0.000 0.642 165 V HN 0.498 nan 8.190 nan 0.000 0.446 166 N N -0.614 118.155 118.700 0.116 0.000 2.325 166 N HA 0.213 4.962 4.740 0.016 0.000 0.182 166 N C 1.065 176.616 175.510 0.068 0.000 1.088 166 N CA 0.971 54.070 53.050 0.082 0.000 0.879 166 N CB 0.858 39.399 38.487 0.091 0.000 0.983 166 N HN 0.560 nan 8.380 nan 0.000 0.471 167 G N 0.639 109.482 108.800 0.073 0.000 2.645 167 G HA2 -0.194 3.776 3.960 0.016 0.000 0.239 167 G HA3 -0.194 3.776 3.960 0.016 0.000 0.239 167 G C -0.526 174.423 174.900 0.081 0.000 1.331 167 G CA 0.084 45.237 45.100 0.088 0.000 0.890 167 G HN 0.467 nan 8.290 nan 0.000 0.572 168 S N -2.195 113.571 115.700 0.109 0.000 2.586 168 S HA 0.729 5.209 4.470 0.016 0.000 0.277 168 S C -0.661 174.008 174.600 0.115 0.000 1.131 168 S CA 0.743 58.998 58.200 0.091 0.000 0.848 168 S CB 1.486 64.719 63.200 0.055 0.000 1.091 168 S HN 1.648 nan 8.310 nan 0.000 0.453 169 T N 1.558 116.166 114.554 0.091 0.000 2.868 169 T HA 0.880 5.240 4.350 0.016 0.000 0.306 169 T C -0.174 174.555 174.700 0.049 0.000 1.224 169 T CA 0.217 62.366 62.100 0.082 0.000 1.012 169 T CB 1.372 70.300 68.868 0.100 0.000 1.221 169 T HN 1.873 nan 8.240 nan 0.000 0.499 170 G N 0.890 109.715 108.800 0.041 0.000 2.539 170 G HA2 0.123 4.092 3.960 0.016 0.000 0.686 170 G HA3 0.123 4.092 3.960 0.016 0.000 0.686 170 G C -1.069 173.853 174.900 0.037 0.000 1.258 170 G CA -0.873 44.246 45.100 0.031 0.000 0.846 170 G HN 0.784 nan 8.290 nan 0.000 0.647 175 Y N 0.849 121.150 120.300 0.002 0.000 2.387 175 Y HA 0.670 5.230 4.550 0.016 0.000 0.330 175 Y C 0.680 176.582 175.900 0.004 0.000 1.133 175 Y CA -0.809 57.292 58.100 0.003 0.000 1.152 175 Y CB 2.001 40.463 38.460 0.004 0.000 1.215 175 Y HN 0.208 nan 8.280 nan 0.000 0.466 176 A N 1.343 124.279 122.820 0.194 0.000 2.311 176 A HA 0.860 5.189 4.320 0.016 0.000 0.334 176 A C -0.700 176.927 177.584 0.073 0.000 1.139 176 A CA -0.536 51.560 52.037 0.098 0.000 0.830 176 A CB 1.074 20.113 19.000 0.065 0.000 1.234 176 A HN 0.666 nan 8.150 nan 0.000 0.483 177 T N 1.076 115.663 114.554 0.055 0.000 2.912 177 T HA 0.570 4.930 4.350 0.016 0.000 0.299 177 T C -1.733 172.996 174.700 0.047 0.000 1.052 177 T CA -0.477 61.653 62.100 0.050 0.000 0.996 177 T CB 1.443 70.346 68.868 0.058 0.000 1.070 177 T HN 0.537 nan 8.240 nan 0.000 0.465 178 D N 2.691 123.119 120.400 0.046 0.000 2.346 178 D HA 0.351 5.001 4.640 0.016 0.000 0.255 178 D C -0.735 175.636 176.300 0.117 0.000 1.276 178 D CA -0.170 53.859 54.000 0.049 0.000 0.941 178 D CB 1.147 41.861 40.800 -0.143 0.000 1.199 178 D HN 0.425 nan 8.370 nan 0.000 0.537 179 I N 3.725 124.396 120.570 0.169 0.000 2.382 179 I HA 0.257 4.437 4.170 0.016 0.000 0.285 179 I C -2.208 174.012 176.117 0.171 0.000 1.007 179 I CA -1.885 59.524 61.300 0.183 0.000 1.142 179 I CB 2.157 40.247 38.000 0.151 0.000 1.289 179 I HN -0.085 nan 8.210 nan 0.000 0.453 180 P HA 0.317 nan 4.420 nan 0.000 0.274 180 P C -2.723 174.442 177.300 -0.224 0.000 1.246 180 P CA -1.772 61.197 63.100 -0.218 0.000 0.795 180 P CB 0.122 31.406 31.700 -0.694 0.000 1.006 181 P HA 0.282 nan 4.420 nan 0.000 0.274 181 P C -0.766 176.240 177.300 -0.490 0.000 1.246 181 P CA 0.313 63.255 63.100 -0.262 0.000 0.795 181 P CB 0.264 31.794 31.700 -0.283 0.000 1.006 182 H N -1.143 117.817 119.070 -0.183 0.000 2.928 182 H HA 0.300 4.865 4.556 0.016 0.000 0.371 182 H C -0.038 175.242 175.328 -0.079 0.000 1.186 182 H CA -0.756 55.212 56.048 -0.133 0.000 1.134 182 H CB 1.063 30.792 29.762 -0.054 0.000 1.824 182 H HN 0.292 nan 8.280 nan 0.000 0.554 183 N N 2.406 121.137 118.700 0.052 0.000 2.431 183 N HA -0.068 4.681 4.740 0.016 0.000 0.265 183 N C 1.092 176.654 175.510 0.086 0.000 1.184 183 N CA -0.053 53.026 53.050 0.048 0.000 0.943 183 N CB 0.678 39.183 38.487 0.029 0.000 1.080 183 N HN 0.555 nan 8.380 nan 0.000 0.477 184 L N 6.179 127.470 121.223 0.112 0.000 2.010 184 L HA -0.278 4.071 4.340 0.016 0.000 0.219 184 L C 2.171 179.057 176.870 0.026 0.000 1.077 184 L CA 2.609 57.479 54.840 0.049 0.000 0.773 184 L CB -0.961 41.077 42.059 -0.034 0.000 0.892 184 L HN 0.732 nan 8.230 nan 0.000 0.436 185 A N -1.338 121.508 122.820 0.043 0.000 1.930 185 A HA -0.184 4.145 4.320 0.016 0.000 0.217 185 A C 2.112 179.730 177.584 0.056 0.000 1.175 185 A CA 1.564 53.625 52.037 0.041 0.000 0.627 185 A CB -0.600 18.427 19.000 0.046 0.000 0.815 185 A HN 0.661 nan 8.150 nan 0.000 0.443 186 E N -0.260 119.983 120.200 0.071 0.000 2.110 186 E HA -0.117 4.242 4.350 0.016 0.000 0.193 186 E C 1.941 178.587 176.600 0.077 0.000 0.988 186 E CA 1.296 57.753 56.400 0.096 0.000 0.804 186 E CB -0.236 29.526 29.700 0.103 0.000 0.745 186 E HN 0.439 nan 8.360 nan 0.000 0.458 187 V N 1.610 121.549 119.914 0.041 0.000 2.379 187 V HA -0.221 3.909 4.120 0.016 0.000 0.245 187 V C 2.252 178.328 176.094 -0.030 0.000 1.044 187 V CA 1.303 63.591 62.300 -0.020 0.000 1.036 187 V CB -0.370 31.420 31.823 -0.054 0.000 0.664 187 V HN 0.261 nan 8.190 nan 0.000 0.453 188 I N -0.105 120.462 120.570 -0.007 0.000 2.179 188 I HA -0.291 3.888 4.170 0.016 0.000 0.242 188 I C 2.660 178.774 176.117 -0.005 0.000 1.088 188 I CA 1.850 63.151 61.300 0.001 0.000 1.357 188 I CB -0.500 37.512 38.000 0.020 0.000 1.051 188 I HN 0.350 nan 8.210 nan 0.000 0.409 189 Q N 1.430 121.230 119.800 -0.001 0.000 2.030 189 Q HA -0.216 4.134 4.340 0.016 0.000 0.204 189 Q C 2.237 178.165 176.000 -0.120 0.000 0.986 189 Q CA 2.597 58.372 55.803 -0.048 0.000 0.843 189 Q CB -0.328 28.419 28.738 0.015 0.000 0.904 189 Q HN 0.490 nan 8.270 nan 0.000 0.420 190 A N -0.677 122.123 122.820 -0.033 0.000 1.883 190 A HA -0.233 4.096 4.320 0.016 0.000 0.217 190 A C 2.319 179.896 177.584 -0.012 0.000 1.186 190 A CA 2.152 54.178 52.037 -0.018 0.000 0.624 190 A CB -1.257 17.777 19.000 0.057 0.000 0.822 190 A HN 0.544 nan 8.150 nan 0.000 0.444 191 T N 0.570 115.114 114.554 -0.016 0.000 2.684 191 T HA -0.153 4.207 4.350 0.016 0.000 0.267 191 T C 1.805 176.546 174.700 0.067 0.000 1.036 191 T CA 1.592 63.706 62.100 0.023 0.000 1.148 191 T CB -0.458 68.422 68.868 0.019 0.000 0.863 191 T HN 0.371 nan 8.240 nan 0.000 0.436 192 L N 0.354 121.582 121.223 0.008 0.000 2.079 192 L HA -0.120 4.230 4.340 0.016 0.000 0.210 192 L C 2.770 179.615 176.870 -0.043 0.000 1.081 192 L CA 1.129 55.962 54.840 -0.013 0.000 0.752 192 L CB -0.404 41.627 42.059 -0.047 0.000 0.896 192 L HN 0.096 nan 8.230 nan 0.000 0.433 193 K N -0.811 119.521 120.400 -0.114 0.000 2.148 193 K HA -0.186 4.144 4.320 0.016 0.000 0.204 193 K C 2.008 178.596 176.600 -0.019 0.000 1.050 193 K CA 1.300 57.496 56.287 -0.151 0.000 0.942 193 K CB -0.420 31.860 32.500 -0.366 0.000 0.724 193 K HN 0.281 nan 8.250 nan 0.000 0.446 194 Y N 1.641 121.900 120.300 -0.068 0.000 2.200 194 Y HA -0.156 4.403 4.550 0.016 0.000 0.290 194 Y C 2.050 177.940 175.900 -0.018 0.000 1.137 194 Y CA 1.225 59.308 58.100 -0.029 0.000 1.163 194 Y CB -0.257 38.194 38.460 -0.015 0.000 0.988 194 Y HN -0.109 nan 8.280 nan 0.000 0.518 195 I N 0.335 121.007 120.570 0.169 0.000 2.194 195 I HA -0.358 3.822 4.170 0.016 0.000 0.246 195 I C 1.715 177.814 176.117 -0.030 0.000 1.093 195 I CA 1.920 63.263 61.300 0.072 0.000 1.355 195 I CB -0.416 37.622 38.000 0.064 0.000 1.046 195 I HN 0.196 nan 8.210 nan 0.000 0.413 196 D N -0.024 120.349 120.400 -0.044 0.000 2.183 196 D HA -0.081 4.568 4.640 0.016 0.000 0.203 196 D C 0.697 176.946 176.300 -0.084 0.000 0.969 196 D CA 1.008 54.974 54.000 -0.056 0.000 0.842 196 D CB -0.197 40.573 40.800 -0.050 0.000 0.957 196 D HN 0.183 nan 8.370 nan 0.000 0.484 197 N N -0.729 117.892 118.700 -0.132 0.000 2.675 197 N HA 0.205 4.955 4.740 0.016 0.000 0.254 197 N C -2.503 172.797 175.510 -0.349 0.000 1.224 197 N CA -1.621 51.328 53.050 -0.168 0.000 0.777 197 N CB 1.633 40.061 38.487 -0.099 0.000 1.256 197 N HN -0.298 nan 8.380 nan 0.000 0.531 198 P HA 0.008 nan 4.420 nan 0.000 0.236 198 P C -0.129 176.876 177.300 -0.492 0.000 1.172 198 P CA 0.920 63.551 63.100 -0.781 0.000 0.759 198 P CB 0.347 31.803 31.700 -0.407 0.000 0.843 199 D N -1.511 118.732 120.400 -0.263 0.000 2.379 199 D HA 0.083 4.733 4.640 0.016 0.000 0.208 199 D C 0.918 177.178 176.300 -0.066 0.000 1.065 199 D CA -0.249 53.678 54.000 -0.121 0.000 0.848 199 D CB 0.129 40.885 40.800 -0.074 0.000 0.949 199 D HN 0.210 nan 8.370 nan 0.000 0.509 200 I N 2.996 123.518 120.570 -0.080 0.000 2.906 200 I HA -0.127 4.053 4.170 0.016 0.000 0.301 200 I C 1.080 177.229 176.117 0.052 0.000 1.221 200 I CA 0.459 61.761 61.300 0.003 0.000 1.435 200 I CB 0.555 38.570 38.000 0.025 0.000 1.345 200 I HN 0.008 nan 8.210 nan 0.000 0.558 201 T N 3.782 118.368 114.554 0.053 0.000 2.701 201 T HA 0.096 4.456 4.350 0.016 0.000 0.303 201 T C 1.246 175.993 174.700 0.078 0.000 1.030 201 T CA -0.591 61.544 62.100 0.058 0.000 1.010 201 T CB 1.271 70.166 68.868 0.045 0.000 1.007 201 T HN 0.425 nan 8.240 nan 0.000 0.532 202 V N 1.753 121.711 119.914 0.072 0.000 2.358 202 V HA -0.146 3.984 4.120 0.016 0.000 0.246 202 V C 2.868 179.023 176.094 0.101 0.000 1.047 202 V CA 1.750 64.104 62.300 0.090 0.000 1.035 202 V CB -1.030 30.847 31.823 0.090 0.000 0.658 202 V HN 0.817 nan 8.190 nan 0.000 0.452 203 N N 0.175 118.917 118.700 0.070 0.000 2.149 203 N HA -0.240 4.510 4.740 0.016 0.000 0.188 203 N C 1.938 177.481 175.510 0.055 0.000 1.019 203 N CA 1.640 54.721 53.050 0.053 0.000 0.857 203 N CB -0.145 38.360 38.487 0.030 0.000 0.997 203 N HN 0.615 nan 8.380 nan 0.000 0.426 204 Q N 0.523 120.368 119.800 0.074 0.000 2.123 204 Q HA 0.046 4.396 4.340 0.016 0.000 0.199 204 Q C 2.183 178.286 176.000 0.172 0.000 0.966 204 Q CA 0.668 56.531 55.803 0.100 0.000 0.845 204 Q CB -0.000 28.807 28.738 0.115 0.000 0.907 204 Q HN 0.316 nan 8.270 nan 0.000 0.439 205 L N -0.110 121.222 121.223 0.182 0.000 2.275 205 L HA -0.108 4.242 4.340 0.016 0.000 0.215 205 L C 2.104 179.090 176.870 0.194 0.000 1.119 205 L CA 0.763 55.743 54.840 0.233 0.000 0.790 205 L CB -0.138 42.001 42.059 0.133 0.000 0.919 205 L HN 0.310 nan 8.230 nan 0.000 0.443 206 M N -0.972 118.706 119.600 0.130 0.000 2.630 206 M HA -0.117 4.373 4.480 0.016 0.000 0.254 206 M C 1.789 178.076 176.300 -0.022 0.000 1.092 206 M CA 1.023 56.388 55.300 0.107 0.000 1.087 206 M CB -0.089 32.579 32.600 0.112 0.000 1.453 206 M HN 0.131 nan 8.290 nan 0.000 0.509 207 K N -0.462 119.834 120.400 -0.173 0.000 2.288 207 K HA -0.112 4.218 4.320 0.016 0.000 0.201 207 K C 0.844 177.091 176.600 -0.588 0.000 1.048 207 K CA 1.231 57.225 56.287 -0.489 0.000 0.956 207 K CB 0.240 32.210 32.500 -0.884 0.000 0.746 207 K HN 0.410 nan 8.250 nan 0.000 0.461 208 Y N -0.611 119.719 120.300 0.050 0.000 2.664 208 Y HA 0.265 4.824 4.550 0.016 0.000 0.278 208 Y C 0.828 176.760 175.900 0.054 0.000 1.130 208 Y CA -0.551 57.575 58.100 0.044 0.000 1.260 208 Y CB 0.588 39.069 38.460 0.035 0.000 1.369 208 Y HN -0.205 nan 8.280 nan 0.000 0.499 209 I N 3.067 123.764 120.570 0.211 0.000 2.291 209 I HA 0.129 4.309 4.170 0.016 0.000 0.290 209 I C 0.514 176.763 176.117 0.221 0.000 1.050 209 I CA -0.279 61.135 61.300 0.190 0.000 1.245 209 I CB 1.120 39.206 38.000 0.142 0.000 1.405 209 I HN 0.150 nan 8.210 nan 0.000 0.478 210 K N 4.586 125.079 120.400 0.156 0.000 2.228 210 K HA 0.282 4.612 4.320 0.016 0.000 0.202 210 K C 0.881 177.543 176.600 0.102 0.000 1.051 210 K CA 0.285 56.629 56.287 0.096 0.000 0.960 210 K CB 0.298 32.817 32.500 0.031 0.000 0.743 210 K HN 0.832 nan 8.250 nan 0.000 0.458 211 G N 1.030 109.929 108.800 0.165 0.000 2.359 211 G HA2 0.085 4.055 3.960 0.016 0.000 0.293 211 G HA3 0.085 4.055 3.960 0.016 0.000 0.293 211 G C -3.255 171.599 174.900 -0.077 0.000 1.300 211 G CA -1.166 43.980 45.100 0.077 0.000 0.888 211 G HN -0.237 nan 8.290 nan 0.000 0.541 212 P HA 0.319 nan 4.420 nan 0.000 0.268 212 P C -1.012 175.799 177.300 -0.814 0.000 1.205 212 P CA 0.251 62.775 63.100 -0.960 0.000 0.771 212 P CB 0.897 31.849 31.700 -1.247 0.000 0.858 213 D N 2.674 122.614 120.400 -0.767 0.000 2.462 213 D HA 0.279 4.929 4.640 0.016 0.000 0.249 213 D C -0.996 175.003 176.300 -0.502 0.000 1.117 213 D CA -0.478 53.234 54.000 -0.479 0.000 0.900 213 D CB -0.325 40.332 40.800 -0.237 0.000 1.039 213 D HN 0.003 nan 8.370 nan 0.000 0.516 214 F N 3.615 123.388 119.950 -0.295 0.000 2.443 214 F HA 0.260 4.796 4.527 0.015 0.000 0.353 214 F C -0.859 174.839 175.800 -0.170 0.000 1.101 214 F CA -2.080 55.715 58.000 -0.342 0.000 1.226 214 F CB 0.937 39.744 39.000 -0.322 0.000 1.140 214 F HN 0.291 nan 8.300 nan 0.000 0.557 215 P HA -0.102 nan 4.420 nan 0.000 0.223 215 P C 1.042 178.426 177.300 0.140 0.000 1.151 215 P CA 1.301 64.448 63.100 0.079 0.000 0.787 215 P CB -0.232 31.522 31.700 0.091 0.000 0.788 216 T N -4.689 109.985 114.554 0.199 0.000 3.169 216 T HA 0.396 4.756 4.350 0.016 0.000 0.250 216 T C 1.282 176.044 174.700 0.103 0.000 1.111 216 T CA 0.295 62.488 62.100 0.154 0.000 1.010 216 T CB -0.749 68.214 68.868 0.159 0.000 0.984 216 T HN 0.283 nan 8.240 nan 0.000 0.537 217 G N 1.394 110.262 108.800 0.113 0.000 2.583 217 G HA2 0.211 4.181 3.960 0.016 0.000 0.292 217 G HA3 0.211 4.181 3.960 0.016 0.000 0.292 217 G C 0.537 175.493 174.900 0.092 0.000 1.203 217 G CA 0.147 45.301 45.100 0.089 0.000 0.987 217 G HN 2.051 nan 8.290 nan 0.000 0.554 218 G N -2.057 106.778 108.800 0.058 0.000 2.757 218 G HA2 0.316 4.286 3.960 0.016 0.000 0.638 218 G HA3 0.316 4.286 3.960 0.016 0.000 0.638 218 G C -0.312 174.616 174.900 0.047 0.000 1.344 218 G CA -0.006 45.119 45.100 0.042 0.000 0.855 218 G HN 1.718 nan 8.290 nan 0.000 0.537 219 I N 0.301 120.888 120.570 0.028 0.000 2.385 219 I HA 0.527 4.707 4.170 0.016 0.000 0.294 219 I C 0.832 176.963 176.117 0.023 0.000 0.988 219 I CA -0.680 60.632 61.300 0.020 0.000 1.265 219 I CB 1.094 39.093 38.000 -0.001 0.000 1.388 219 I HN 0.476 nan 8.210 nan 0.000 0.480 220 I N 5.217 125.808 120.570 0.036 0.000 2.460 220 I HA 0.329 4.509 4.170 0.016 0.000 0.298 220 I C -0.090 176.037 176.117 0.016 0.000 0.989 220 I CA -0.543 60.788 61.300 0.051 0.000 1.173 220 I CB 1.434 39.477 38.000 0.072 0.000 1.338 220 I HN 0.488 nan 8.210 nan 0.000 0.456 221 Q N 4.469 124.279 119.800 0.016 0.000 2.292 221 Q HA 0.614 4.963 4.340 0.016 0.000 0.270 221 Q C -0.545 175.464 176.000 0.015 0.000 1.024 221 Q CA -0.817 54.985 55.803 -0.001 0.000 0.768 221 Q CB 2.499 31.221 28.738 -0.028 0.000 1.250 221 Q HN 0.953 nan 8.270 nan 0.000 0.447 222 G N 2.472 111.273 108.800 0.003 0.000 2.220 222 G HA2 -0.049 3.920 3.960 0.016 0.000 0.221 222 G HA3 -0.049 3.920 3.960 0.016 0.000 0.221 222 G C -0.195 174.688 174.900 -0.028 0.000 2.189 222 G CA -0.710 44.389 45.100 -0.002 0.000 1.153 222 G HN 0.720 nan 8.290 nan 0.000 0.621 223 I N 0.195 120.741 120.570 -0.040 0.000 2.406 223 I HA -0.014 4.165 4.170 0.016 0.000 0.249 223 I C 2.258 178.324 176.117 -0.085 0.000 1.122 223 I CA 0.898 62.160 61.300 -0.063 0.000 1.431 223 I CB 0.192 38.164 38.000 -0.047 0.000 1.087 223 I HN 0.412 nan 8.210 nan 0.000 0.424 224 D N 0.733 121.095 120.400 -0.063 0.000 2.097 224 D HA -0.141 4.508 4.640 0.016 0.000 0.195 224 D C 2.150 178.391 176.300 -0.099 0.000 0.989 224 D CA 1.454 55.413 54.000 -0.068 0.000 0.827 224 D CB -0.535 40.239 40.800 -0.043 0.000 0.966 224 D HN 0.355 nan 8.370 nan 0.000 0.456 225 G N 0.826 109.576 108.800 -0.083 0.000 2.505 225 G HA2 -0.277 3.693 3.960 0.016 0.000 0.220 225 G HA3 -0.277 3.693 3.960 0.016 0.000 0.220 225 G C 1.695 176.440 174.900 -0.259 0.000 1.145 225 G CA 0.918 45.958 45.100 -0.100 0.000 0.761 225 G HN 0.306 nan 8.290 nan 0.000 0.571 226 I N 0.251 120.636 120.570 -0.309 0.000 2.163 226 I HA -0.144 4.035 4.170 0.016 0.000 0.240 226 I C 2.795 178.517 176.117 -0.657 0.000 1.081 226 I CA 1.337 62.257 61.300 -0.633 0.000 1.353 226 I CB -0.333 37.348 38.000 -0.531 0.000 1.054 226 I HN 0.100 nan 8.210 nan 0.000 0.407 227 K N 1.040 121.239 120.400 -0.336 0.000 2.034 227 K HA -0.282 4.048 4.320 0.016 0.000 0.214 227 K C 2.238 178.765 176.600 -0.123 0.000 1.051 227 K CA 1.828 58.020 56.287 -0.158 0.000 0.931 227 K CB -0.261 32.188 32.500 -0.084 0.000 0.715 227 K HN 0.228 nan 8.250 nan 0.000 0.446 228 K N 0.537 120.846 120.400 -0.151 0.000 2.026 228 K HA -0.138 4.192 4.320 0.016 0.000 0.208 228 K C 2.124 178.641 176.600 -0.139 0.000 1.048 228 K CA 1.304 57.525 56.287 -0.110 0.000 0.929 228 K CB -0.118 32.326 32.500 -0.093 0.000 0.713 228 K HN 0.163 nan 8.250 nan 0.000 0.439 229 A N 0.089 122.727 122.820 -0.304 0.000 1.972 229 A HA -0.155 4.174 4.320 0.016 0.000 0.219 229 A C 1.672 179.203 177.584 -0.089 0.000 1.169 229 A CA 1.146 52.947 52.037 -0.392 0.000 0.635 229 A CB -0.561 17.676 19.000 -1.271 0.000 0.810 229 A HN 0.395 nan 8.150 nan 0.000 0.446 230 Y N -0.058 120.095 120.300 -0.245 0.000 2.544 230 Y HA 0.088 4.648 4.550 0.016 0.000 0.286 230 Y C 2.057 177.913 175.900 -0.074 0.000 1.141 230 Y CA 0.630 58.650 58.100 -0.133 0.000 1.299 230 Y CB -0.201 38.198 38.460 -0.102 0.000 1.030 230 Y HN 0.538 nan 8.280 nan 0.000 0.543 231 E N -0.975 119.271 120.200 0.077 0.000 2.094 231 E HA -0.047 4.313 4.350 0.016 0.000 0.193 231 E C 1.998 178.608 176.600 0.018 0.000 0.950 231 E CA 1.037 57.459 56.400 0.037 0.000 0.842 231 E CB -0.111 29.602 29.700 0.022 0.000 0.816 231 E HN 0.210 nan 8.360 nan 0.000 0.465 232 S N -0.772 114.931 115.700 0.005 0.000 2.548 232 S HA 0.227 4.707 4.470 0.016 0.000 0.215 232 S C 1.649 176.254 174.600 0.009 0.000 0.976 232 S CA 0.377 58.578 58.200 0.001 0.000 0.908 232 S CB 0.726 63.922 63.200 -0.007 0.000 0.781 232 S HN 0.421 nan 8.310 nan 0.000 0.519 233 G N 0.751 109.565 108.800 0.023 0.000 2.179 233 G HA2 -0.265 3.704 3.960 0.016 0.000 0.260 233 G HA3 -0.265 3.704 3.960 0.016 0.000 0.260 233 G C -0.078 174.873 174.900 0.084 0.000 0.977 233 G CA 0.408 45.544 45.100 0.060 0.000 0.641 233 G HN 0.670 nan 8.290 nan 0.000 0.533 234 K N -0.106 120.312 120.400 0.030 0.000 2.565 234 K HA 0.597 4.927 4.320 0.016 0.000 0.249 234 K C -0.249 176.349 176.600 -0.004 0.000 0.958 234 K CA -0.009 56.308 56.287 0.050 0.000 0.806 234 K CB 1.489 34.006 32.500 0.029 0.000 1.194 234 K HN 0.786 nan 8.250 nan 0.000 0.434 235 G N 2.367 111.191 108.800 0.040 0.000 2.732 235 G HA2 0.307 4.276 3.960 0.016 0.000 0.296 235 G HA3 0.307 4.276 3.960 0.016 0.000 0.296 235 G C -1.909 173.087 174.900 0.160 0.000 1.448 235 G CA -0.818 44.282 45.100 -0.001 0.000 0.911 235 G HN 0.483 nan 8.290 nan 0.000 0.528 236 R N 1.150 121.711 120.500 0.102 0.000 2.229 236 R HA 0.661 5.011 4.340 0.016 0.000 0.328 236 R C 0.164 176.557 176.300 0.155 0.000 1.009 236 R CA -0.587 55.593 56.100 0.132 0.000 0.864 236 R CB 0.600 30.939 30.300 0.065 0.000 1.085 236 R HN 0.638 nan 8.270 nan 0.000 0.453 237 I N 1.035 121.750 120.570 0.242 0.000 2.910 237 I HA 0.510 4.689 4.170 0.016 0.000 0.310 237 I C -0.651 175.557 176.117 0.151 0.000 1.043 237 I CA -1.246 60.173 61.300 0.199 0.000 1.053 237 I CB 1.875 40.039 38.000 0.273 0.000 1.242 237 I HN 0.378 nan 8.210 nan 0.000 0.452 238 I N 3.851 124.473 120.570 0.086 0.000 2.392 238 I HA 0.408 4.587 4.170 0.016 0.000 0.295 238 I C -0.397 175.735 176.117 0.025 0.000 0.985 238 I CA -0.663 60.659 61.300 0.035 0.000 1.221 238 I CB 1.933 39.922 38.000 -0.018 0.000 1.366 238 I HN 0.372 nan 8.210 nan 0.000 0.467 239 V N 7.667 127.577 119.914 -0.007 0.000 2.409 239 V HA 0.469 4.598 4.120 0.016 0.000 0.291 239 V C 0.156 176.201 176.094 -0.082 0.000 1.020 239 V CA -0.787 61.487 62.300 -0.043 0.000 0.848 239 V CB 1.977 33.723 31.823 -0.129 0.000 0.990 239 V HN 0.668 nan 8.190 nan 0.000 0.430 240 R N 1.981 122.433 120.500 -0.080 0.000 2.668 240 R HA 0.634 4.984 4.340 0.016 0.000 0.279 240 R C -0.082 176.208 176.300 -0.016 0.000 0.976 240 R CA -0.428 55.614 56.100 -0.098 0.000 0.978 240 R CB 1.862 32.064 30.300 -0.164 0.000 1.133 240 R HN 0.732 nan 8.270 nan 0.000 0.484 241 S N 1.338 117.066 115.700 0.048 0.000 2.580 241 S HA 0.109 4.589 4.470 0.016 0.000 0.274 241 S C -0.261 174.390 174.600 0.086 0.000 1.329 241 S CA -0.372 57.870 58.200 0.070 0.000 1.036 241 S CB 0.838 64.096 63.200 0.095 0.000 0.919 241 S HN 0.328 nan 8.310 nan 0.000 0.515 242 K N 2.387 122.822 120.400 0.058 0.000 2.349 242 K HA 0.334 4.664 4.320 0.016 0.000 0.289 242 K C -1.416 175.219 176.600 0.058 0.000 1.064 242 K CA -0.077 56.243 56.287 0.056 0.000 0.947 242 K CB 0.180 32.703 32.500 0.038 0.000 1.007 242 K HN 0.327 nan 8.250 nan 0.000 0.478 243 V N 4.489 124.445 119.914 0.069 0.000 2.569 243 V HA 0.299 4.429 4.120 0.016 0.000 0.301 243 V C -0.911 175.206 176.094 0.038 0.000 1.044 243 V CA -0.866 61.465 62.300 0.050 0.000 0.874 243 V CB 1.820 33.676 31.823 0.055 0.000 1.002 243 V HN 0.819 nan 8.190 nan 0.000 0.424 244 E N 2.111 122.324 120.200 0.021 0.000 2.369 244 E HA 0.571 4.931 4.350 0.016 0.000 0.270 244 E C -0.902 175.702 176.600 0.006 0.000 0.909 244 E CA -0.941 55.469 56.400 0.016 0.000 0.775 244 E CB 2.615 32.324 29.700 0.016 0.000 1.270 244 E HN 0.885 nan 8.360 nan 0.000 0.445 245 E N 0.881 121.084 120.200 0.004 0.000 2.283 245 E HA 0.364 4.724 4.350 0.016 0.000 0.267 245 E C -0.406 176.194 176.600 0.000 0.000 1.045 245 E CA -0.536 55.864 56.400 -0.001 0.000 0.884 245 E CB 1.582 31.281 29.700 -0.002 0.000 1.106 245 E HN 0.354 nan 8.360 nan 0.000 0.408 246 E N 0.160 120.359 120.200 -0.002 0.000 2.518 246 E HA 0.202 4.562 4.350 0.016 0.000 0.241 246 E C -0.230 176.369 176.600 -0.002 0.000 0.899 246 E CA -0.613 55.786 56.400 -0.002 0.000 0.888 246 E CB 1.166 30.865 29.700 -0.003 0.000 1.426 246 E HN 0.804 nan 8.360 nan 0.000 0.401 253 K N 1.186 121.580 120.400 -0.009 0.000 2.159 253 K HA 0.825 5.154 4.320 0.016 0.000 0.266 253 K C -0.132 176.462 176.600 -0.011 0.000 0.975 253 K CA -0.375 55.907 56.287 -0.009 0.000 0.865 253 K CB 1.863 34.358 32.500 -0.009 0.000 1.087 253 K HN 0.909 nan 8.250 nan 0.000 0.446 254 Q N 1.361 121.155 119.800 -0.010 0.000 2.353 254 Q HA 0.640 4.990 4.340 0.016 0.000 0.268 254 Q C -1.402 174.592 176.000 -0.011 0.000 1.045 254 Q CA -0.729 55.068 55.803 -0.011 0.000 0.811 254 Q CB 1.571 30.303 28.738 -0.009 0.000 1.305 254 Q HN 0.676 nan 8.270 nan 0.000 0.447 255 L N 5.216 126.431 121.223 -0.015 0.000 2.307 255 L HA 0.575 4.924 4.340 0.016 0.000 0.284 255 L C -0.375 176.487 176.870 -0.013 0.000 1.023 255 L CA -0.781 54.049 54.840 -0.016 0.000 0.810 255 L CB 1.480 43.523 42.059 -0.026 0.000 1.231 255 L HN 0.624 nan 8.230 nan 0.000 0.423 256 I N 1.318 121.883 120.570 -0.008 0.000 2.474 256 I HA 0.552 4.732 4.170 0.016 0.000 0.294 256 I C -0.807 175.310 176.117 -0.000 0.000 1.005 256 I CA -0.661 60.636 61.300 -0.006 0.000 1.113 256 I CB 1.897 39.895 38.000 -0.004 0.000 1.289 256 I HN 0.406 nan 8.210 nan 0.000 0.436 257 I N 5.781 126.350 120.570 -0.002 0.000 2.307 257 I HA 0.258 4.438 4.170 0.016 0.000 0.289 257 I C 0.852 176.971 176.117 0.004 0.000 1.021 257 I CA -0.056 61.248 61.300 0.006 0.000 1.224 257 I CB 1.584 39.586 38.000 0.003 0.000 1.376 257 I HN 0.724 nan 8.210 nan 0.000 0.470 258 T N 3.989 118.550 114.554 0.011 0.000 2.976 258 T HA 0.118 4.477 4.350 0.016 0.000 0.257 258 T C 0.421 175.127 174.700 0.010 0.000 1.051 258 T CA 0.802 62.907 62.100 0.009 0.000 1.141 258 T CB 0.050 68.927 68.868 0.014 0.000 0.881 258 T HN 0.542 nan 8.240 nan 0.000 0.461 259 E N 0.733 120.943 120.200 0.017 0.000 2.314 259 E HA 0.598 4.957 4.350 0.016 0.000 0.272 259 E C -0.970 175.640 176.600 0.017 0.000 0.884 259 E CA -0.698 55.714 56.400 0.019 0.000 0.753 259 E CB 2.623 32.340 29.700 0.029 0.000 1.213 259 E HN 0.348 nan 8.360 nan 0.000 0.432 260 I N -2.030 118.544 120.570 0.007 0.000 2.957 260 I HA 0.671 4.851 4.170 0.016 0.000 0.310 260 I C -2.720 173.385 176.117 -0.021 0.000 1.063 260 I CA -3.019 58.279 61.300 -0.004 0.000 1.033 260 I CB 1.672 39.662 38.000 -0.017 0.000 1.230 260 I HN 0.195 nan 8.210 nan 0.000 0.447 261 P HA 0.011 nan 4.420 nan 0.000 0.270 261 P C -1.255 175.974 177.300 -0.118 0.000 1.223 261 P CA 0.194 63.224 63.100 -0.116 0.000 0.785 261 P CB 0.165 31.801 31.700 -0.107 0.000 0.923 262 Y N 1.886 121.921 120.300 -0.442 0.000 2.511 262 Y HA -0.028 4.531 4.550 0.015 0.000 0.332 262 Y C 1.534 177.316 175.900 -0.196 0.000 1.177 262 Y CA 0.957 58.822 58.100 -0.391 0.000 1.422 262 Y CB -0.140 37.803 38.460 -0.862 0.000 1.271 262 Y HN 0.711 nan 8.280 nan 0.000 0.550 263 E N 0.387 120.228 120.200 -0.597 0.000 4.562 263 E HA -0.235 4.125 4.350 0.016 0.000 0.293 263 E C -0.210 176.286 176.600 -0.173 0.000 0.724 263 E CA 0.914 57.056 56.400 -0.429 0.000 1.636 263 E CB -1.442 28.029 29.700 -0.382 0.000 1.797 263 E HN 0.368 nan 8.360 nan 0.000 0.420 264 V N 2.311 122.149 119.914 -0.127 0.000 2.694 264 V HA -0.022 4.107 4.120 0.016 0.000 0.306 264 V C 0.728 176.785 176.094 -0.061 0.000 1.054 264 V CA 0.398 62.654 62.300 -0.074 0.000 1.161 264 V CB 0.695 32.481 31.823 -0.061 0.000 0.916 264 V HN 0.231 nan 8.190 nan 0.000 0.490 265 N N 3.805 122.475 118.700 -0.051 0.000 2.426 265 N HA 0.136 4.886 4.740 0.016 0.000 0.257 265 N C 0.819 176.293 175.510 -0.060 0.000 1.002 265 N CA -0.294 52.724 53.050 -0.053 0.000 0.942 265 N CB 1.153 39.617 38.487 -0.039 0.000 1.112 265 N HN 0.768 nan 8.380 nan 0.000 0.499 266 K N 2.180 122.530 120.400 -0.083 0.000 1.987 266 K HA -0.216 4.114 4.320 0.016 0.000 0.216 266 K C 1.835 178.397 176.600 -0.063 0.000 1.051 266 K CA 2.310 58.549 56.287 -0.079 0.000 0.942 266 K CB -0.186 32.248 32.500 -0.110 0.000 0.722 266 K HN 0.671 nan 8.250 nan 0.000 0.444 267 S N -0.023 115.637 115.700 -0.067 0.000 2.387 267 S HA -0.200 4.280 4.470 0.016 0.000 0.230 267 S C 2.155 176.732 174.600 -0.038 0.000 1.035 267 S CA 2.000 60.169 58.200 -0.051 0.000 1.014 267 S CB -0.611 62.558 63.200 -0.051 0.000 0.836 267 S HN 0.403 nan 8.310 nan 0.000 0.466 268 S N 0.905 116.583 115.700 -0.037 0.000 2.382 268 S HA -0.015 4.465 4.470 0.016 0.000 0.228 268 S C 1.764 176.348 174.600 -0.026 0.000 1.027 268 S CA 1.110 59.293 58.200 -0.028 0.000 0.991 268 S CB -0.600 62.583 63.200 -0.028 0.000 0.823 268 S HN 0.527 nan 8.310 nan 0.000 0.469 269 L N 1.441 122.646 121.223 -0.030 0.000 2.131 269 L HA 0.142 4.492 4.340 0.016 0.000 0.206 269 L C 2.250 179.106 176.870 -0.022 0.000 1.087 269 L CA 1.420 56.245 54.840 -0.025 0.000 0.767 269 L CB -0.772 41.271 42.059 -0.027 0.000 0.917 269 L HN 0.183 nan 8.230 nan 0.000 0.441 270 V N 0.135 120.033 119.914 -0.027 0.000 2.255 270 V HA -0.347 3.782 4.120 0.016 0.000 0.247 270 V C 2.574 178.657 176.094 -0.018 0.000 1.051 270 V CA 2.302 64.587 62.300 -0.024 0.000 1.018 270 V CB -0.702 31.104 31.823 -0.029 0.000 0.641 270 V HN 0.462 nan 8.190 nan 0.000 0.445 271 K N -0.807 119.582 120.400 -0.019 0.000 2.209 271 K HA -0.134 4.196 4.320 0.016 0.000 0.204 271 K C 2.419 179.014 176.600 -0.009 0.000 1.048 271 K CA 0.800 57.079 56.287 -0.014 0.000 0.940 271 K CB -0.151 32.340 32.500 -0.015 0.000 0.729 271 K HN 0.213 nan 8.250 nan 0.000 0.451 272 R N 0.906 121.400 120.500 -0.011 0.000 2.062 272 R HA 0.017 4.367 4.340 0.016 0.000 0.229 272 R C 2.165 178.464 176.300 -0.001 0.000 1.128 272 R CA 1.162 57.258 56.100 -0.007 0.000 0.960 272 R CB -0.461 29.832 30.300 -0.012 0.000 0.855 272 R HN 0.218 nan 8.270 nan 0.000 0.432 273 I N 0.998 121.566 120.570 -0.003 0.000 2.361 273 I HA -0.272 3.908 4.170 0.016 0.000 0.251 273 I C 2.241 178.362 176.117 0.007 0.000 1.133 273 I CA 1.198 62.500 61.300 0.004 0.000 1.413 273 I CB -0.365 37.633 38.000 -0.004 0.000 1.073 273 I HN 0.139 nan 8.210 nan 0.000 0.424 274 D N 1.115 121.515 120.400 0.001 0.000 2.104 274 D HA -0.207 4.442 4.640 0.016 0.000 0.194 274 D C 2.029 178.332 176.300 0.005 0.000 0.994 274 D CA 1.573 55.573 54.000 -0.000 0.000 0.830 274 D CB 0.112 40.909 40.800 -0.005 0.000 0.959 274 D HN 0.439 nan 8.370 nan 0.000 0.452 275 E N -0.456 119.749 120.200 0.008 0.000 2.072 275 E HA -0.113 4.247 4.350 0.016 0.000 0.190 275 E C 2.269 178.881 176.600 0.020 0.000 0.982 275 E CA 0.337 56.744 56.400 0.011 0.000 0.803 275 E CB 0.055 29.761 29.700 0.009 0.000 0.755 275 E HN 0.162 nan 8.360 nan 0.000 0.453 276 L N 0.599 121.843 121.223 0.034 0.000 2.083 276 L HA -0.155 4.195 4.340 0.016 0.000 0.209 276 L C 2.401 179.295 176.870 0.039 0.000 1.083 276 L CA 1.336 56.210 54.840 0.058 0.000 0.752 276 L CB -0.378 41.746 42.059 0.108 0.000 0.899 276 L HN -0.037 nan 8.230 nan 0.000 0.433 277 R N -0.038 120.478 120.500 0.027 0.000 2.083 277 R HA -0.176 4.174 4.340 0.016 0.000 0.237 277 R C 2.240 178.542 176.300 0.003 0.000 1.137 277 R CA 1.695 57.801 56.100 0.010 0.000 0.951 277 R CB -0.596 29.707 30.300 0.005 0.000 0.851 277 R HN 0.353 nan 8.270 nan 0.000 0.434 278 A N 0.138 122.961 122.820 0.005 0.000 1.930 278 A HA -0.122 4.208 4.320 0.016 0.000 0.217 278 A C 1.461 179.046 177.584 0.001 0.000 1.175 278 A CA 1.808 53.845 52.037 0.001 0.000 0.627 278 A CB -0.342 18.659 19.000 0.002 0.000 0.815 278 A HN 0.382 nan 8.150 nan 0.000 0.443 279 D N -1.207 119.198 120.400 0.007 0.000 2.340 279 D HA 0.029 4.679 4.640 0.016 0.000 0.220 279 D C 0.503 176.803 176.300 0.001 0.000 1.039 279 D CA 0.440 54.444 54.000 0.007 0.000 0.866 279 D CB 0.087 40.897 40.800 0.016 0.000 0.913 279 D HN 0.483 nan 8.370 nan 0.000 0.523 280 K N 0.513 120.909 120.400 -0.006 0.000 3.130 280 K HA -0.232 4.098 4.320 0.016 0.000 0.282 280 K C 0.707 177.283 176.600 -0.039 0.000 1.145 280 K CA 0.536 56.808 56.287 -0.024 0.000 0.831 280 K CB -0.750 31.735 32.500 -0.025 0.000 1.226 280 K HN 0.092 nan 8.250 nan 0.000 0.478 281 K N -0.283 120.107 120.400 -0.017 0.000 2.515 281 K HA -0.056 4.274 4.320 0.016 0.000 0.196 281 K C 1.354 177.847 176.600 -0.178 0.000 1.038 281 K CA 1.182 57.453 56.287 -0.026 0.000 0.967 281 K CB 0.332 32.889 32.500 0.095 0.000 0.780 281 K HN 0.133 nan 8.250 nan 0.000 0.483 282 V N 0.138 119.963 119.914 -0.148 0.000 3.240 282 V HA 0.064 4.194 4.120 0.016 0.000 0.218 282 V C 0.633 176.623 176.094 -0.173 0.000 1.190 282 V CA 0.933 63.094 62.300 -0.230 0.000 1.280 282 V CB -0.735 31.044 31.823 -0.074 0.000 1.244 282 V HN 0.537 nan 8.190 nan 0.000 0.512 288 V N 3.201 123.109 119.914 -0.011 0.000 2.357 288 V HA 0.447 4.577 4.120 0.016 0.000 0.281 288 V C -0.676 175.409 176.094 -0.014 0.000 1.015 288 V CA -0.482 61.810 62.300 -0.012 0.000 0.827 288 V CB 1.164 32.981 31.823 -0.010 0.000 1.018 288 V HN 0.111 nan 8.190 nan 0.000 0.432 289 R N 2.075 122.566 120.500 -0.016 0.000 2.514 289 R HA 0.448 4.797 4.340 0.016 0.000 0.301 289 R C -0.845 175.443 176.300 -0.021 0.000 0.962 289 R CA -0.828 55.262 56.100 -0.018 0.000 0.882 289 R CB 2.076 32.366 30.300 -0.016 0.000 1.143 289 R HN 0.584 nan 8.270 nan 0.000 0.452 290 D N 2.549 122.935 120.400 -0.025 0.000 2.468 290 D HA 0.019 4.669 4.640 0.016 0.000 0.218 290 D C 0.031 176.313 176.300 -0.030 0.000 1.155 290 D CA 0.061 54.042 54.000 -0.031 0.000 0.924 290 D CB 0.648 41.425 40.800 -0.037 0.000 1.029 290 D HN 0.469 nan 8.370 nan 0.000 0.515 291 E N 1.582 121.765 120.200 -0.027 0.000 2.403 291 E HA 0.026 4.386 4.350 0.016 0.000 0.187 291 E C 0.036 176.619 176.600 -0.028 0.000 1.073 291 E CA 0.058 56.444 56.400 -0.024 0.000 0.888 291 E CB 0.307 29.996 29.700 -0.019 0.000 1.035 291 E HN 0.384 nan 8.360 nan 0.000 0.471 292 T N 2.903 117.435 114.554 -0.036 0.000 2.908 292 T HA 0.019 4.379 4.350 0.016 0.000 0.301 292 T C -0.050 174.624 174.700 -0.042 0.000 1.019 292 T CA 0.236 62.309 62.100 -0.044 0.000 1.152 292 T CB 0.372 69.203 68.868 -0.063 0.000 0.966 292 T HN 0.264 nan 8.240 nan 0.000 0.540 293 D N 1.925 122.303 120.400 -0.037 0.000 2.714 293 D HA 0.340 4.989 4.640 0.016 0.000 0.278 293 D C 0.609 176.889 176.300 -0.033 0.000 1.102 293 D CA -1.163 52.817 54.000 -0.034 0.000 1.108 293 D CB 0.579 41.365 40.800 -0.023 0.000 1.444 293 D HN 0.139 nan 8.370 nan 0.000 0.568 294 R N -0.875 119.609 120.500 -0.027 0.000 2.341 294 R HA 0.049 4.398 4.340 0.016 0.000 0.213 294 R C 1.439 177.735 176.300 -0.007 0.000 1.082 294 R CA 1.220 57.308 56.100 -0.020 0.000 1.017 294 R CB -0.510 29.782 30.300 -0.013 0.000 0.860 294 R HN 0.480 nan 8.270 nan 0.000 0.473 295 T N -0.902 113.648 114.554 -0.007 0.000 2.639 295 T HA 0.080 4.440 4.350 0.016 0.000 0.261 295 T C 0.984 175.686 174.700 0.003 0.000 1.053 295 T CA 1.387 63.489 62.100 0.002 0.000 1.158 295 T CB -0.015 68.854 68.868 0.001 0.000 0.863 295 T HN 0.518 nan 8.240 nan 0.000 0.413 296 G N -0.116 108.680 108.800 -0.006 0.000 2.600 296 G HA2 0.509 4.479 3.960 0.016 0.000 0.293 296 G HA3 0.509 4.479 3.960 0.016 0.000 0.293 296 G C -1.933 172.954 174.900 -0.022 0.000 1.408 296 G CA -0.965 44.130 45.100 -0.007 0.000 0.782 296 G HN 0.377 nan 8.290 nan 0.000 0.482 297 L N 0.150 121.359 121.223 -0.025 0.000 2.380 297 L HA 0.836 5.186 4.340 0.016 0.000 0.273 297 L C 0.316 177.173 176.870 -0.023 0.000 1.138 297 L CA -0.178 54.640 54.840 -0.036 0.000 0.832 297 L CB 0.749 42.784 42.059 -0.040 0.000 1.124 297 L HN 0.635 nan 8.230 nan 0.000 0.454 298 R N 5.647 126.131 120.500 -0.027 0.000 2.585 298 R HA 0.494 4.843 4.340 0.016 0.000 0.288 298 R C -1.896 174.391 176.300 -0.023 0.000 1.194 298 R CA -0.450 55.639 56.100 -0.019 0.000 1.006 298 R CB 0.835 31.126 30.300 -0.016 0.000 1.229 298 R HN 0.810 nan 8.270 nan 0.000 0.412 299 I N 3.525 124.083 120.570 -0.019 0.000 2.389 299 I HA 0.462 4.642 4.170 0.016 0.000 0.288 299 I C 0.022 176.130 176.117 -0.016 0.000 0.999 299 I CA -0.701 60.586 61.300 -0.020 0.000 1.129 299 I CB 2.004 39.991 38.000 -0.021 0.000 1.288 299 I HN 0.582 nan 8.210 nan 0.000 0.444 300 A N 8.223 131.033 122.820 -0.016 0.000 2.292 300 A HA 0.877 5.207 4.320 0.016 0.000 0.319 300 A C -0.438 177.137 177.584 -0.015 0.000 1.206 300 A CA -0.485 51.544 52.037 -0.014 0.000 0.835 300 A CB 0.590 19.582 19.000 -0.013 0.000 1.164 300 A HN 0.774 nan 8.150 nan 0.000 0.505 301 I N -0.744 119.817 120.570 -0.015 0.000 2.533 301 I HA 0.769 4.949 4.170 0.016 0.000 0.290 301 I C -0.735 175.373 176.117 -0.015 0.000 1.056 301 I CA -0.551 60.740 61.300 -0.015 0.000 1.057 301 I CB 2.111 40.101 38.000 -0.016 0.000 1.240 301 I HN 0.577 nan 8.210 nan 0.000 0.423 302 E N 5.154 125.346 120.200 -0.014 0.000 2.343 302 E HA 0.868 5.228 4.350 0.016 0.000 0.270 302 E C -1.760 174.832 176.600 -0.014 0.000 0.895 302 E CA -0.498 55.894 56.400 -0.014 0.000 0.767 302 E CB 2.674 32.367 29.700 -0.012 0.000 1.248 302 E HN 0.833 nan 8.360 nan 0.000 0.440 311 S N -0.104 115.600 115.700 0.006 0.000 2.387 311 S HA -0.185 4.295 4.470 0.016 0.000 0.230 311 S C 1.948 176.562 174.600 0.025 0.000 1.035 311 S CA 2.156 60.367 58.200 0.018 0.000 1.014 311 S CB -0.820 62.383 63.200 0.005 0.000 0.836 311 S HN 0.505 nan 8.310 nan 0.000 0.466 312 I N -0.442 120.125 120.570 -0.005 0.000 2.500 312 I HA 0.041 4.221 4.170 0.016 0.000 0.252 312 I C 2.174 178.267 176.117 -0.040 0.000 1.142 312 I CA 1.271 62.574 61.300 0.006 0.000 1.451 312 I CB -0.282 37.705 38.000 -0.021 0.000 1.093 312 I HN 0.079 nan 8.210 nan 0.000 0.430 313 K N 1.542 121.862 120.400 -0.133 0.000 2.057 313 K HA -0.129 4.200 4.320 0.016 0.000 0.206 313 K C 1.745 178.006 176.600 -0.565 0.000 1.050 313 K CA 1.582 57.652 56.287 -0.361 0.000 0.935 313 K CB -0.053 32.274 32.500 -0.288 0.000 0.715 313 K HN 0.317 nan 8.250 nan 0.000 0.439 314 N N -0.043 118.546 118.700 -0.185 0.000 2.381 314 N HA -0.155 4.595 4.740 0.016 0.000 0.182 314 N C 1.353 176.913 175.510 0.083 0.000 1.025 314 N CA 0.762 53.834 53.050 0.037 0.000 0.888 314 N CB -0.182 38.375 38.487 0.118 0.000 0.965 314 N HN 0.324 nan 8.380 nan 0.000 0.438 315 Y N 0.722 120.984 120.300 -0.063 0.000 2.269 315 Y HA 0.043 4.602 4.550 0.016 0.000 0.294 315 Y C 2.051 177.937 175.900 -0.024 0.000 1.120 315 Y CA 0.654 58.739 58.100 -0.025 0.000 1.159 315 Y CB -0.290 38.150 38.460 -0.034 0.000 1.024 315 Y HN -0.055 nan 8.280 nan 0.000 0.532 316 L N -0.772 120.363 121.223 -0.145 0.000 2.109 316 L HA -0.126 4.223 4.340 0.016 0.000 0.207 316 L C 1.893 178.687 176.870 -0.126 0.000 1.086 316 L CA 1.579 56.306 54.840 -0.189 0.000 0.760 316 L CB -1.227 40.765 42.059 -0.111 0.000 0.910 316 L HN 0.206 nan 8.230 nan 0.000 0.437 317 Y N 0.633 120.879 120.300 -0.091 0.000 2.132 317 Y HA -0.347 4.212 4.550 0.016 0.000 0.280 317 Y C 2.523 178.356 175.900 -0.111 0.000 1.193 317 Y CA 1.683 59.737 58.100 -0.077 0.000 1.157 317 Y CB -0.836 37.599 38.460 -0.042 0.000 0.966 317 Y HN 0.287 nan 8.280 nan 0.000 0.511 318 K N -0.356 120.039 120.400 -0.008 0.000 1.992 318 K HA -0.043 4.286 4.320 0.016 0.000 0.210 318 K C 1.200 177.717 176.600 -0.137 0.000 1.036 318 K CA 0.946 57.184 56.287 -0.081 0.000 0.946 318 K CB -0.324 32.110 32.500 -0.110 0.000 0.742 318 K HN 0.164 nan 8.250 nan 0.000 0.442 319 N N 1.740 120.272 118.700 -0.280 0.000 2.523 319 N HA -0.039 4.710 4.740 0.016 0.000 0.208 319 N C -0.349 175.079 175.510 -0.136 0.000 1.313 319 N CA 0.377 53.297 53.050 -0.217 0.000 0.853 319 N CB 0.123 38.427 38.487 -0.304 0.000 1.090 319 N HN 0.229 nan 8.380 nan 0.000 0.463 320 S N -1.663 113.981 115.700 -0.093 0.000 2.661 320 S HA 0.225 4.704 4.470 0.016 0.000 0.268 320 S C -0.873 173.715 174.600 -0.020 0.000 1.162 320 S CA -0.885 57.286 58.200 -0.049 0.000 0.817 320 S CB 1.504 64.676 63.200 -0.046 0.000 1.141 320 S HN -0.120 nan 8.310 nan 0.000 0.477 321 D N 0.680 121.073 120.400 -0.013 0.000 2.538 321 D HA 0.185 4.835 4.640 0.016 0.000 0.234 321 D C 1.089 177.395 176.300 0.011 0.000 1.191 321 D CA -0.009 53.987 54.000 -0.006 0.000 0.828 321 D CB 0.361 41.150 40.800 -0.017 0.000 0.981 321 D HN 0.378 nan 8.370 nan 0.000 0.490 322 L N 0.267 121.515 121.223 0.042 0.000 2.131 322 L HA 0.026 4.375 4.340 0.016 0.000 0.206 322 L C 0.754 177.710 176.870 0.143 0.000 1.087 322 L CA 1.395 56.293 54.840 0.096 0.000 0.767 322 L CB 0.146 42.275 42.059 0.118 0.000 0.917 322 L HN -0.074 nan 8.230 nan 0.000 0.441 323 Q N 0.068 119.943 119.800 0.126 0.000 2.312 323 Q HA 0.511 4.860 4.340 0.016 0.000 0.263 323 Q C -1.296 174.693 176.000 -0.018 0.000 0.995 323 Q CA -0.402 55.397 55.803 -0.007 0.000 0.853 323 Q CB 1.959 30.621 28.738 -0.126 0.000 1.300 323 Q HN 0.319 nan 8.270 nan 0.000 0.448 324 I N 1.691 122.239 120.570 -0.036 0.000 2.934 324 I HA 0.550 4.729 4.170 0.016 0.000 0.306 324 I C -1.153 174.963 176.117 -0.002 0.000 1.110 324 I CA -0.709 60.580 61.300 -0.018 0.000 1.019 324 I CB 2.321 40.306 38.000 -0.024 0.000 1.227 324 I HN 0.851 nan 8.210 nan 0.000 0.434 325 S N 4.471 120.185 115.700 0.023 0.000 2.501 325 S HA 0.516 4.995 4.470 0.016 0.000 0.301 325 S C -1.069 173.602 174.600 0.118 0.000 1.096 325 S CA -0.536 57.700 58.200 0.060 0.000 1.063 325 S CB 1.527 64.750 63.200 0.038 0.000 1.042 325 S HN 0.543 nan 8.310 nan 0.000 0.494 326 Y N 1.872 122.184 120.300 0.021 0.000 2.393 326 Y HA 0.519 5.078 4.550 0.016 0.000 0.341 326 Y C -0.809 175.142 175.900 0.084 0.000 0.988 326 Y CA -0.904 57.215 58.100 0.031 0.000 1.078 326 Y CB 1.632 40.114 38.460 0.035 0.000 1.203 326 Y HN 0.769 nan 8.280 nan 0.000 0.453 327 N N 6.541 124.983 118.700 -0.430 0.000 2.483 327 N HA 0.219 4.968 4.740 0.016 0.000 0.267 327 N C -1.425 173.922 175.510 -0.271 0.000 0.998 327 N CA -0.411 52.535 53.050 -0.173 0.000 0.918 327 N CB 1.073 39.504 38.487 -0.094 0.000 1.215 327 N HN 0.534 nan 8.380 nan 0.000 0.500 328 F N 1.354 121.223 119.950 -0.135 0.000 2.608 328 F HA -0.022 4.515 4.527 0.016 0.000 0.380 328 F C 1.364 177.141 175.800 -0.039 0.000 1.083 328 F CA 0.223 58.216 58.000 -0.012 0.000 1.266 328 F CB 0.367 39.435 39.000 0.113 0.000 1.076 328 F HN 0.348 nan 8.300 nan 0.000 0.574 329 N N 4.728 123.505 118.700 0.128 0.000 2.750 329 N HA 0.196 4.946 4.740 0.016 0.000 0.253 329 N C -1.125 174.442 175.510 0.096 0.000 1.408 329 N CA -0.336 52.764 53.050 0.083 0.000 0.780 329 N CB 0.378 38.875 38.487 0.016 0.000 1.191 329 N HN 0.474 nan 8.380 nan 0.000 0.511 330 M N 2.186 121.871 119.600 0.142 0.000 2.557 330 M HA 0.235 4.725 4.480 0.016 0.000 0.328 330 M C -0.561 175.771 176.300 0.053 0.000 1.423 330 M CA -0.269 55.108 55.300 0.128 0.000 1.418 330 M CB 0.117 32.828 32.600 0.187 0.000 1.381 330 M HN -0.060 nan 8.290 nan 0.000 0.467 331 V N 2.223 122.156 119.914 0.032 0.000 2.540 331 V HA 0.924 5.054 4.120 0.016 0.000 0.302 331 V C -0.037 176.063 176.094 0.010 0.000 1.035 331 V CA -0.631 61.667 62.300 -0.003 0.000 0.873 331 V CB 1.505 33.305 31.823 -0.038 0.000 0.992 331 V HN 0.882 nan 8.190 nan 0.000 0.428 332 A N 4.226 127.045 122.820 -0.002 0.000 2.533 332 A HA 0.899 5.228 4.320 0.016 0.000 0.293 332 A C -1.223 176.356 177.584 -0.008 0.000 1.228 332 A CA -0.694 51.341 52.037 -0.002 0.000 0.689 332 A CB 1.266 20.258 19.000 -0.014 0.000 1.303 332 A HN 0.688 nan 8.150 nan 0.000 0.444 333 I N 1.626 122.187 120.570 -0.016 0.000 2.287 333 I HA 0.339 4.519 4.170 0.016 0.000 0.290 333 I C 0.313 176.409 176.117 -0.035 0.000 1.069 333 I CA 0.123 61.413 61.300 -0.017 0.000 1.237 333 I CB 1.237 39.226 38.000 -0.017 0.000 1.418 333 I HN 0.400 nan 8.210 nan 0.000 0.481 334 S N 4.842 120.526 115.700 -0.027 0.000 2.451 334 S HA 0.235 4.714 4.470 0.016 0.000 0.301 334 S C 0.112 174.698 174.600 -0.023 0.000 1.116 334 S CA -0.517 57.664 58.200 -0.032 0.000 1.093 334 S CB 0.460 63.644 63.200 -0.027 0.000 1.017 334 S HN 0.748 nan 8.310 nan 0.000 0.482 335 D N 3.219 123.602 120.400 -0.028 0.000 2.811 335 D HA -0.210 4.440 4.640 0.016 0.000 0.231 335 D C 0.911 177.204 176.300 -0.013 0.000 1.157 335 D CA 1.417 55.406 54.000 -0.019 0.000 0.716 335 D CB -1.477 39.315 40.800 -0.013 0.000 1.077 335 D HN 1.127 nan 8.370 nan 0.000 0.428 336 G N 0.205 108.996 108.800 -0.015 0.000 2.345 336 G HA2 -0.321 3.648 3.960 0.016 0.000 0.218 336 G HA3 -0.321 3.648 3.960 0.016 0.000 0.218 336 G C 0.339 175.241 174.900 0.005 0.000 1.058 336 G CA 0.457 45.553 45.100 -0.008 0.000 0.632 336 G HN 0.768 nan 8.290 nan 0.000 0.508 337 R N 0.613 121.119 120.500 0.011 0.000 2.873 337 R HA 0.700 5.050 4.340 0.016 0.000 0.264 337 R C -3.145 173.175 176.300 0.034 0.000 1.026 337 R CA -2.048 54.071 56.100 0.032 0.000 1.002 337 R CB 1.275 31.598 30.300 0.038 0.000 1.174 337 R HN 0.067 nan 8.270 nan 0.000 0.488 338 P HA 0.034 nan 4.420 nan 0.000 0.261 338 P C -1.323 175.963 177.300 -0.024 0.000 1.203 338 P CA 0.157 63.288 63.100 0.051 0.000 0.767 338 P CB 0.454 32.255 31.700 0.169 0.000 0.785 339 K N 3.336 123.713 120.400 -0.037 0.000 2.502 339 K HA 0.377 4.707 4.320 0.016 0.000 0.254 339 K C -0.932 175.635 176.600 -0.055 0.000 0.947 339 K CA -0.966 55.292 56.287 -0.049 0.000 0.834 339 K CB 0.862 33.345 32.500 -0.028 0.000 1.112 339 K HN 0.232 nan 8.250 nan 0.000 0.427 340 L N 6.368 127.547 121.223 -0.074 0.000 2.410 340 L HA 0.375 4.725 4.340 0.016 0.000 0.273 340 L C -0.849 176.005 176.870 -0.026 0.000 1.144 340 L CA 0.774 55.583 54.840 -0.052 0.000 0.863 340 L CB 0.185 42.204 42.059 -0.066 0.000 1.140 340 L HN 0.663 nan 8.230 nan 0.000 0.463 341 M N 3.662 123.257 119.600 -0.008 0.000 2.470 341 M HA 0.662 5.152 4.480 0.016 0.000 0.285 341 M C -0.054 176.248 176.300 0.004 0.000 1.213 341 M CA -0.607 54.688 55.300 -0.008 0.000 0.901 341 M CB 1.214 33.802 32.600 -0.019 0.000 1.718 341 M HN 0.558 nan 8.290 nan 0.000 0.469 342 G N 0.765 109.563 108.800 -0.003 0.000 2.525 342 G HA2 0.499 4.468 3.960 0.016 0.000 0.287 342 G HA3 0.499 4.468 3.960 0.016 0.000 0.287 342 G C 0.243 175.108 174.900 -0.057 0.000 1.350 342 G CA -0.655 44.444 45.100 -0.002 0.000 1.039 342 G HN 0.784 nan 8.290 nan 0.000 0.513 343 I N 0.069 120.570 120.570 -0.115 0.000 2.315 343 I HA -0.085 4.094 4.170 0.016 0.000 0.248 343 I C 2.941 178.941 176.117 -0.195 0.000 1.117 343 I CA 1.176 62.325 61.300 -0.252 0.000 1.404 343 I CB -0.012 37.682 38.000 -0.509 0.000 1.071 343 I HN 0.587 nan 8.210 nan 0.000 0.419 344 R N -0.468 119.969 120.500 -0.105 0.000 2.193 344 R HA -0.094 4.255 4.340 0.016 0.000 0.213 344 R C 2.094 178.333 176.300 -0.102 0.000 1.055 344 R CA 0.882 56.936 56.100 -0.076 0.000 0.995 344 R CB -0.744 29.618 30.300 0.103 0.000 0.893 344 R HN 0.440 nan 8.270 nan 0.000 0.459 345 Q N 1.396 121.156 119.800 -0.066 0.000 2.083 345 Q HA -0.033 4.317 4.340 0.016 0.000 0.198 345 Q C 2.097 178.043 176.000 -0.090 0.000 0.969 345 Q CA 1.211 56.982 55.803 -0.054 0.000 0.838 345 Q CB 0.040 28.761 28.738 -0.029 0.000 0.900 345 Q HN 0.387 nan 8.270 nan 0.000 0.436 346 I N 0.404 120.908 120.570 -0.111 0.000 2.179 346 I HA -0.307 3.873 4.170 0.016 0.000 0.242 346 I C 2.131 178.158 176.117 -0.149 0.000 1.088 346 I CA 1.090 62.321 61.300 -0.116 0.000 1.357 346 I CB -0.262 37.660 38.000 -0.130 0.000 1.051 346 I HN 0.256 nan 8.210 nan 0.000 0.409 347 I N 0.518 120.931 120.570 -0.262 0.000 2.226 347 I HA -0.291 3.889 4.170 0.016 0.000 0.245 347 I C 2.265 178.147 176.117 -0.391 0.000 1.100 347 I CA 1.377 62.463 61.300 -0.357 0.000 1.374 347 I CB -0.491 37.178 38.000 -0.550 0.000 1.057 347 I HN 0.257 nan 8.210 nan 0.000 0.413 348 D N 0.798 120.934 120.400 -0.440 0.000 2.104 348 D HA -0.159 4.491 4.640 0.016 0.000 0.194 348 D C 2.276 178.537 176.300 -0.065 0.000 0.994 348 D CA 1.564 55.434 54.000 -0.216 0.000 0.830 348 D CB 0.086 40.857 40.800 -0.047 0.000 0.959 348 D HN 0.120 nan 8.370 nan 0.000 0.452 349 S N -1.059 114.611 115.700 -0.050 0.000 2.356 349 S HA -0.173 4.307 4.470 0.016 0.000 0.223 349 S C 1.767 176.379 174.600 0.020 0.000 1.032 349 S CA 0.922 59.114 58.200 -0.014 0.000 1.005 349 S CB -0.630 62.556 63.200 -0.023 0.000 0.867 349 S HN 0.413 nan 8.310 nan 0.000 0.449 350 Y N 2.049 122.303 120.300 -0.077 0.000 2.114 350 Y HA -0.163 4.396 4.550 0.015 0.000 0.282 350 Y C 2.099 178.001 175.900 0.005 0.000 1.165 350 Y CA 1.385 59.466 58.100 -0.032 0.000 1.148 350 Y CB -0.556 37.855 38.460 -0.082 0.000 0.972 350 Y HN 0.177 nan 8.280 nan 0.000 0.504 351 L N 0.033 121.224 121.223 -0.053 0.000 2.017 351 L HA -0.302 4.047 4.340 0.016 0.000 0.208 351 L C 2.073 178.889 176.870 -0.090 0.000 1.073 351 L CA 1.797 56.587 54.840 -0.083 0.000 0.745 351 L CB -0.538 41.547 42.059 0.045 0.000 0.894 351 L HN 0.290 nan 8.230 nan 0.000 0.432 352 N N -0.799 117.883 118.700 -0.029 0.000 2.104 352 N HA -0.277 4.472 4.740 0.016 0.000 0.190 352 N C 1.770 177.264 175.510 -0.026 0.000 1.024 352 N CA 1.581 54.627 53.050 -0.007 0.000 0.853 352 N CB -0.668 37.827 38.487 0.013 0.000 1.008 352 N HN 0.455 nan 8.380 nan 0.000 0.424 353 H N 1.336 120.302 119.070 -0.175 0.000 2.319 353 H HA -0.060 4.505 4.556 0.016 0.000 0.297 353 H C 1.757 176.930 175.328 -0.259 0.000 1.097 353 H CA 1.799 57.718 56.048 -0.214 0.000 1.285 353 H CB -0.071 29.536 29.762 -0.259 0.000 1.368 353 H HN 0.104 nan 8.280 nan 0.000 0.495 354 Q N 0.317 119.823 119.800 -0.490 0.000 2.020 354 Q HA -0.108 4.242 4.340 0.016 0.000 0.202 354 Q C 2.865 178.705 176.000 -0.267 0.000 0.982 354 Q CA 1.599 57.121 55.803 -0.468 0.000 0.838 354 Q CB -0.592 27.888 28.738 -0.430 0.000 0.899 354 Q HN 0.580 nan 8.270 nan 0.000 0.423 355 I N 0.823 121.294 120.570 -0.165 0.000 2.151 355 I HA -0.316 3.864 4.170 0.016 0.000 0.243 355 I C 2.517 178.587 176.117 -0.077 0.000 1.080 355 I CA 1.525 62.780 61.300 -0.076 0.000 1.339 355 I CB -0.346 37.662 38.000 0.013 0.000 1.039 355 I HN 0.347 nan 8.210 nan 0.000 0.409 356 E N 0.875 121.019 120.200 -0.094 0.000 2.017 356 E HA -0.205 4.154 4.350 0.016 0.000 0.193 356 E C 2.359 178.893 176.600 -0.110 0.000 0.997 356 E CA 1.822 58.179 56.400 -0.071 0.000 0.804 356 E CB 0.068 29.748 29.700 -0.033 0.000 0.757 356 E HN 0.242 nan 8.360 nan 0.000 0.448 357 V N 0.721 120.502 119.914 -0.222 0.000 2.231 357 V HA -0.303 3.826 4.120 0.016 0.000 0.248 357 V C 2.495 178.511 176.094 -0.130 0.000 1.054 357 V CA 1.860 64.026 62.300 -0.223 0.000 1.015 357 V CB -0.485 31.111 31.823 -0.377 0.000 0.638 357 V HN 0.231 nan 8.190 nan 0.000 0.444 358 V N -0.036 119.802 119.914 -0.126 0.000 2.358 358 V HA -0.217 3.913 4.120 0.016 0.000 0.246 358 V C 2.660 178.731 176.094 -0.037 0.000 1.047 358 V CA 1.858 64.114 62.300 -0.074 0.000 1.035 358 V CB -1.136 30.641 31.823 -0.076 0.000 0.658 358 V HN 0.573 nan 8.190 nan 0.000 0.452 359 A N 0.502 123.301 122.820 -0.034 0.000 1.940 359 A HA -0.239 4.091 4.320 0.016 0.000 0.219 359 A C 2.052 179.640 177.584 0.006 0.000 1.176 359 A CA 2.125 54.158 52.037 -0.007 0.000 0.631 359 A CB -0.625 18.375 19.000 0.001 0.000 0.814 359 A HN 0.597 nan 8.150 nan 0.000 0.446 360 N N -0.645 118.051 118.700 -0.006 0.000 2.216 360 N HA -0.114 4.636 4.740 0.016 0.000 0.183 360 N C 1.822 177.361 175.510 0.048 0.000 1.017 360 N CA 1.250 54.308 53.050 0.014 0.000 0.861 360 N CB -0.464 38.017 38.487 -0.011 0.000 0.986 360 N HN 0.640 nan 8.380 nan 0.000 0.428 361 R N 0.626 121.141 120.500 0.024 0.000 2.073 361 R HA -0.052 4.298 4.340 0.016 0.000 0.234 361 R C 1.569 177.944 176.300 0.125 0.000 1.134 361 R CA 1.645 57.787 56.100 0.069 0.000 0.952 361 R CB -0.257 30.057 30.300 0.024 0.000 0.850 361 R HN 0.107 nan 8.270 nan 0.000 0.433 362 T N 1.006 115.602 114.554 0.069 0.000 2.746 362 T HA -0.134 4.226 4.350 0.016 0.000 0.267 362 T C 1.691 176.428 174.700 0.062 0.000 1.039 362 T CA 1.360 63.494 62.100 0.056 0.000 1.142 362 T CB -0.112 68.772 68.868 0.027 0.000 0.866 362 T HN 0.283 nan 8.240 nan 0.000 0.444 363 K N -0.034 120.408 120.400 0.070 0.000 2.097 363 K HA -0.055 4.275 4.320 0.016 0.000 0.205 363 K C 2.077 178.729 176.600 0.088 0.000 1.050 363 K CA 0.914 57.238 56.287 0.062 0.000 0.938 363 K CB -0.265 32.269 32.500 0.057 0.000 0.718 363 K HN 0.309 nan 8.250 nan 0.000 0.442 364 F N 2.361 122.303 119.950 -0.012 0.000 2.102 364 F HA -0.158 4.378 4.527 0.016 0.000 0.298 364 F C 1.807 177.602 175.800 -0.008 0.000 1.105 364 F CA 1.719 59.712 58.000 -0.012 0.000 1.239 364 F CB -0.018 38.974 39.000 -0.013 0.000 0.991 364 F HN 0.086 nan 8.300 nan 0.000 0.474 365 E N -0.172 120.059 120.200 0.050 0.000 2.208 365 E HA -0.174 4.186 4.350 0.016 0.000 0.193 365 E C 2.003 178.546 176.600 -0.093 0.000 0.988 365 E CA 0.958 57.327 56.400 -0.051 0.000 0.828 365 E CB -0.218 29.514 29.700 0.053 0.000 0.763 365 E HN 0.401 nan 8.360 nan 0.000 0.478 366 L N 1.207 122.395 121.223 -0.059 0.000 2.068 366 L HA -0.111 4.238 4.340 0.016 0.000 0.204 366 L C 1.493 178.309 176.870 -0.090 0.000 1.076 366 L CA 1.723 56.529 54.840 -0.056 0.000 0.753 366 L CB -0.111 41.933 42.059 -0.024 0.000 0.910 366 L HN -0.087 nan 8.230 nan 0.000 0.439 367 D N -0.141 120.190 120.400 -0.114 0.000 2.104 367 D HA -0.186 4.464 4.640 0.016 0.000 0.194 367 D C 1.861 178.061 176.300 -0.167 0.000 0.994 367 D CA 1.310 55.234 54.000 -0.127 0.000 0.830 367 D CB -0.315 40.413 40.800 -0.120 0.000 0.959 367 D HN 0.365 nan 8.370 nan 0.000 0.452 368 N N 0.881 119.420 118.700 -0.268 0.000 2.084 368 N HA -0.115 4.635 4.740 0.016 0.000 0.190 368 N C 1.770 177.196 175.510 -0.140 0.000 1.030 368 N CA 1.465 54.367 53.050 -0.246 0.000 0.849 368 N CB -0.583 37.687 38.487 -0.362 0.000 1.012 368 N HN 0.143 nan 8.380 nan 0.000 0.423 369 A N 0.929 123.677 122.820 -0.121 0.000 1.972 369 A HA -0.153 4.177 4.320 0.016 0.000 0.219 369 A C 2.134 179.678 177.584 -0.067 0.000 1.169 369 A CA 1.421 53.409 52.037 -0.081 0.000 0.635 369 A CB -0.462 18.497 19.000 -0.068 0.000 0.810 369 A HN 0.353 nan 8.150 nan 0.000 0.446 370 E N -0.320 119.838 120.200 -0.069 0.000 2.028 370 E HA -0.152 4.208 4.350 0.016 0.000 0.191 370 E C 2.042 178.626 176.600 -0.028 0.000 0.988 370 E CA 1.258 57.627 56.400 -0.052 0.000 0.799 370 E CB -0.099 29.565 29.700 -0.061 0.000 0.755 370 E HN 0.572 nan 8.360 nan 0.000 0.447 371 K N 0.316 120.693 120.400 -0.039 0.000 2.147 371 K HA -0.118 4.212 4.320 0.016 0.000 0.205 371 K C 2.264 178.887 176.600 0.038 0.000 1.049 371 K CA 0.697 56.983 56.287 -0.001 0.000 0.936 371 K CB 0.030 32.510 32.500 -0.034 0.000 0.722 371 K HN -0.066 nan 8.250 nan 0.000 0.446 372 R N 0.893 121.392 120.500 -0.001 0.000 2.062 372 R HA 0.033 4.382 4.340 0.016 0.000 0.226 372 R C 2.174 178.485 176.300 0.019 0.000 1.125 372 R CA 1.061 57.161 56.100 0.001 0.000 0.966 372 R CB -0.338 29.947 30.300 -0.025 0.000 0.861 372 R HN 0.245 nan 8.270 nan 0.000 0.433 373 M N -0.036 119.566 119.600 0.003 0.000 2.195 373 M HA -0.253 4.237 4.480 0.016 0.000 0.260 373 M C 1.955 178.308 176.300 0.088 0.000 1.066 373 M CA 1.829 57.126 55.300 -0.006 0.000 1.089 373 M CB -0.287 32.260 32.600 -0.090 0.000 1.377 373 M HN 0.149 nan 8.290 nan 0.000 0.411 374 H N 0.650 119.721 119.070 0.002 0.000 2.321 374 H HA -0.127 4.438 4.556 0.016 0.000 0.300 374 H C 1.693 177.048 175.328 0.044 0.000 1.087 374 H CA 2.225 58.291 56.048 0.029 0.000 1.319 374 H CB -0.103 29.669 29.762 0.017 0.000 1.379 374 H HN 0.318 nan 8.280 nan 0.000 0.501 375 I N -0.078 120.490 120.570 -0.004 0.000 2.127 375 I HA -0.251 3.929 4.170 0.016 0.000 0.241 375 I C 2.558 178.651 176.117 -0.039 0.000 1.075 375 I CA 0.999 62.263 61.300 -0.061 0.000 1.334 375 I CB -1.386 36.598 38.000 -0.026 0.000 1.040 375 I HN 0.177 nan 8.210 nan 0.000 0.405 376 V N 0.918 120.840 119.914 0.014 0.000 2.252 376 V HA -0.300 3.829 4.120 0.016 0.000 0.249 376 V C 2.514 178.656 176.094 0.080 0.000 1.056 376 V CA 1.982 64.317 62.300 0.057 0.000 1.022 376 V CB -0.838 31.051 31.823 0.111 0.000 0.641 376 V HN 0.410 nan 8.190 nan 0.000 0.445 377 E N 0.172 120.438 120.200 0.110 0.000 2.070 377 E HA -0.220 4.139 4.350 0.016 0.000 0.197 377 E C 2.319 178.949 176.600 0.050 0.000 1.004 377 E CA 1.442 57.902 56.400 0.099 0.000 0.805 377 E CB -0.604 29.175 29.700 0.132 0.000 0.744 377 E HN 0.665 nan 8.360 nan 0.000 0.451 378 G N 1.004 109.809 108.800 0.008 0.000 2.459 378 G HA2 -0.263 3.707 3.960 0.016 0.000 0.217 378 G HA3 -0.263 3.707 3.960 0.016 0.000 0.217 378 G C 1.556 176.519 174.900 0.106 0.000 1.183 378 G CA 0.740 45.902 45.100 0.104 0.000 0.776 378 G HN 0.102 nan 8.290 nan 0.000 0.552 379 L N 0.129 121.355 121.223 0.004 0.000 2.017 379 L HA -0.046 4.303 4.340 0.016 0.000 0.208 379 L C 2.889 179.760 176.870 0.002 0.000 1.073 379 L CA 0.836 55.663 54.840 -0.022 0.000 0.745 379 L CB -0.398 41.637 42.059 -0.040 0.000 0.894 379 L HN 0.221 nan 8.230 nan 0.000 0.432 380 I N -0.444 120.130 120.570 0.007 0.000 2.226 380 I HA -0.300 3.880 4.170 0.016 0.000 0.245 380 I C 2.681 178.797 176.117 -0.003 0.000 1.100 380 I CA 1.284 62.577 61.300 -0.012 0.000 1.374 380 I CB -0.430 37.545 38.000 -0.040 0.000 1.057 380 I HN 0.224 nan 8.210 nan 0.000 0.413 381 K N 1.406 121.824 120.400 0.031 0.000 2.057 381 K HA -0.173 4.156 4.320 0.016 0.000 0.207 381 K C 2.178 178.825 176.600 0.077 0.000 1.049 381 K CA 1.614 57.919 56.287 0.031 0.000 0.931 381 K CB -0.073 32.449 32.500 0.037 0.000 0.714 381 K HN 0.339 nan 8.250 nan 0.000 0.440 382 A N 0.556 123.482 122.820 0.175 0.000 2.016 382 A HA -0.034 4.296 4.320 0.016 0.000 0.217 382 A C 1.872 179.465 177.584 0.015 0.000 1.162 382 A CA 0.627 52.755 52.037 0.152 0.000 0.662 382 A CB -0.217 18.812 19.000 0.048 0.000 0.812 382 A HN 0.211 nan 8.150 nan 0.000 0.450 383 L N 0.863 122.083 121.223 -0.006 0.000 2.131 383 L HA -0.160 4.190 4.340 0.016 0.000 0.210 383 L C 2.827 179.678 176.870 -0.032 0.000 1.092 383 L CA 2.249 57.072 54.840 -0.027 0.000 0.759 383 L CB -0.627 41.414 42.059 -0.030 0.000 0.903 383 L HN 0.520 nan 8.230 nan 0.000 0.435 384 S N -0.845 114.834 115.700 -0.035 0.000 2.406 384 S HA -0.012 4.468 4.470 0.016 0.000 0.228 384 S C 1.651 176.214 174.600 -0.063 0.000 1.020 384 S CA 0.863 59.034 58.200 -0.048 0.000 0.965 384 S CB -0.463 62.704 63.200 -0.054 0.000 0.798 384 S HN 0.472 nan 8.310 nan 0.000 0.488 385 I N 1.426 121.947 120.570 -0.082 0.000 3.861 385 I HA 0.206 4.386 4.170 0.016 0.000 0.329 385 I C 1.724 177.796 176.117 -0.075 0.000 1.321 385 I CA -0.205 61.024 61.300 -0.119 0.000 1.126 385 I CB -0.345 37.495 38.000 -0.266 0.000 1.018 385 I HN 0.108 nan 8.210 nan 0.000 0.407 386 L N 2.102 123.296 121.223 -0.048 0.000 2.077 386 L HA -0.345 4.004 4.340 0.016 0.000 0.231 386 L C 1.699 178.555 176.870 -0.023 0.000 1.100 386 L CA 2.391 57.210 54.840 -0.034 0.000 0.819 386 L CB -0.727 41.313 42.059 -0.031 0.000 0.913 386 L HN 0.289 nan 8.230 nan 0.000 0.446 387 D N -1.027 119.361 120.400 -0.020 0.000 2.117 387 D HA -0.166 4.484 4.640 0.016 0.000 0.197 387 D C 2.161 178.465 176.300 0.006 0.000 0.987 387 D CA 1.237 55.233 54.000 -0.007 0.000 0.829 387 D CB -0.153 40.644 40.800 -0.005 0.000 0.961 387 D HN 0.323 nan 8.370 nan 0.000 0.460 388 K N 0.481 120.884 120.400 0.004 0.000 2.057 388 K HA -0.071 4.259 4.320 0.016 0.000 0.207 388 K C 2.185 178.823 176.600 0.063 0.000 1.049 388 K CA 0.475 56.786 56.287 0.040 0.000 0.931 388 K CB -0.484 32.036 32.500 0.033 0.000 0.714 388 K HN 0.129 nan 8.250 nan 0.000 0.440 389 V N 1.944 121.874 119.914 0.028 0.000 2.255 389 V HA -0.265 3.865 4.120 0.016 0.000 0.247 389 V C 2.386 178.501 176.094 0.035 0.000 1.051 389 V CA 1.734 64.061 62.300 0.044 0.000 1.018 389 V CB -0.421 31.403 31.823 0.002 0.000 0.641 389 V HN 0.217 nan 8.190 nan 0.000 0.445 390 I N -0.324 120.254 120.570 0.014 0.000 2.226 390 I HA -0.254 3.926 4.170 0.016 0.000 0.245 390 I C 2.628 178.757 176.117 0.019 0.000 1.100 390 I CA 1.844 63.149 61.300 0.008 0.000 1.374 390 I CB -0.373 37.626 38.000 -0.001 0.000 1.057 390 I HN 0.391 nan 8.210 nan 0.000 0.413 391 E N 0.768 120.985 120.200 0.028 0.000 2.110 391 E HA -0.258 4.102 4.350 0.016 0.000 0.193 391 E C 2.197 178.822 176.600 0.042 0.000 0.988 391 E CA 1.078 57.498 56.400 0.032 0.000 0.804 391 E CB 0.022 29.744 29.700 0.035 0.000 0.745 391 E HN 0.285 nan 8.360 nan 0.000 0.458 392 L N 0.896 122.158 121.223 0.064 0.000 2.141 392 L HA -0.122 4.228 4.340 0.016 0.000 0.209 392 L C 1.995 178.896 176.870 0.052 0.000 1.094 392 L CA 1.353 56.239 54.840 0.078 0.000 0.763 392 L CB -0.192 41.954 42.059 0.144 0.000 0.908 392 L HN 0.182 nan 8.230 nan 0.000 0.437 393 I N -1.000 119.593 120.570 0.038 0.000 2.252 393 I HA -0.250 3.930 4.170 0.016 0.000 0.245 393 I C 2.508 178.634 176.117 0.015 0.000 1.102 393 I CA 0.949 62.261 61.300 0.020 0.000 1.385 393 I CB -0.296 37.707 38.000 0.005 0.000 1.064 393 I HN 0.207 nan 8.210 nan 0.000 0.414 394 R N -0.107 120.402 120.500 0.015 0.000 2.120 394 R HA -0.143 4.207 4.340 0.016 0.000 0.234 394 R C 2.477 178.785 176.300 0.013 0.000 1.123 394 R CA 1.450 57.557 56.100 0.012 0.000 0.975 394 R CB -0.507 29.800 30.300 0.012 0.000 0.866 394 R HN 0.259 nan 8.270 nan 0.000 0.446 395 S N 1.058 116.769 115.700 0.018 0.000 2.382 395 S HA -0.088 4.392 4.470 0.016 0.000 0.228 395 S C 0.835 175.442 174.600 0.012 0.000 1.027 395 S CA 1.033 59.243 58.200 0.016 0.000 0.991 395 S CB -0.072 63.141 63.200 0.021 0.000 0.823 395 S HN 0.431 nan 8.310 nan 0.000 0.469 396 S N -0.002 115.706 115.700 0.014 0.000 2.601 396 S HA 0.660 5.140 4.470 0.016 0.000 0.271 396 S C 0.756 175.360 174.600 0.007 0.000 1.305 396 S CA -0.132 58.074 58.200 0.010 0.000 1.022 396 S CB 1.529 64.736 63.200 0.012 0.000 0.940 396 S HN 0.469 nan 8.310 nan 0.000 0.525 397 K N 1.321 121.724 120.400 0.005 0.000 2.202 397 K HA 0.217 4.547 4.320 0.016 0.000 0.201 397 K C 0.839 177.441 176.600 0.003 0.000 1.051 397 K CA 0.712 57.001 56.287 0.004 0.000 0.977 397 K CB -0.538 31.964 32.500 0.003 0.000 0.792 397 K HN 0.704 nan 8.250 nan 0.000 0.469 398 N N -0.369 118.333 118.700 0.003 0.000 2.531 398 N HA 0.144 4.894 4.740 0.016 0.000 0.290 398 N C 0.806 176.317 175.510 0.001 0.000 1.257 398 N CA 0.263 53.314 53.050 0.002 0.000 0.863 398 N CB 1.865 40.353 38.487 0.002 0.000 1.320 398 N HN 0.229 nan 8.380 nan 0.000 0.538 399 K N 0.945 121.345 120.400 -0.000 0.000 1.985 399 K HA -0.158 4.171 4.320 0.016 0.000 0.210 399 K C 1.603 178.202 176.600 -0.002 0.000 1.047 399 K CA 1.657 57.942 56.287 -0.003 0.000 0.932 399 K CB -0.274 32.224 32.500 -0.004 0.000 0.716 399 K HN 0.417 nan 8.250 nan 0.000 0.439 400 R N 1.034 121.534 120.500 0.000 0.000 2.148 400 R HA 0.007 4.356 4.340 0.016 0.000 0.227 400 R C 1.505 177.808 176.300 0.005 0.000 1.103 400 R CA 1.612 57.714 56.100 0.003 0.000 0.983 400 R CB -0.817 29.485 30.300 0.004 0.000 0.874 400 R HN 0.283 nan 8.270 nan 0.000 0.451 401 D N 1.426 121.829 120.400 0.005 0.000 2.092 401 D HA -0.115 4.534 4.640 0.016 0.000 0.193 401 D C 2.014 178.320 176.300 0.010 0.000 0.994 401 D CA 2.090 56.094 54.000 0.007 0.000 0.828 401 D CB -0.564 40.239 40.800 0.005 0.000 0.963 401 D HN 0.311 nan 8.370 nan 0.000 0.450 402 A N 0.742 123.566 122.820 0.007 0.000 1.917 402 A HA -0.259 4.070 4.320 0.016 0.000 0.219 402 A C 2.035 179.625 177.584 0.010 0.000 1.182 402 A CA 1.778 53.820 52.037 0.009 0.000 0.633 402 A CB -0.464 18.535 19.000 -0.001 0.000 0.819 402 A HN 0.163 nan 8.150 nan 0.000 0.448 403 K N -0.746 119.656 120.400 0.003 0.000 2.057 403 K HA -0.155 4.175 4.320 0.016 0.000 0.207 403 K C 2.093 178.710 176.600 0.028 0.000 1.049 403 K CA 1.688 57.978 56.287 0.004 0.000 0.931 403 K CB -0.154 32.346 32.500 -0.001 0.000 0.714 403 K HN 0.614 nan 8.250 nan 0.000 0.440 404 E N 0.638 120.853 120.200 0.025 0.000 2.028 404 E HA -0.110 4.250 4.350 0.016 0.000 0.191 404 E C 1.569 178.191 176.600 0.036 0.000 0.988 404 E CA 0.946 57.364 56.400 0.030 0.000 0.799 404 E CB 0.068 29.779 29.700 0.018 0.000 0.755 404 E HN 0.227 nan 8.360 nan 0.000 0.447 405 N N 0.323 119.041 118.700 0.030 0.000 2.585 405 N HA -0.114 4.635 4.740 0.016 0.000 0.188 405 N C 1.204 176.754 175.510 0.067 0.000 1.102 405 N CA 0.596 53.663 53.050 0.028 0.000 0.920 405 N CB 0.132 38.631 38.487 0.021 0.000 0.963 405 N HN 0.086 nan 8.380 nan 0.000 0.447 406 L N 0.661 121.946 121.223 0.104 0.000 2.130 406 L HA 0.103 4.453 4.340 0.016 0.000 0.200 406 L C 2.222 179.260 176.870 0.280 0.000 1.075 406 L CA 0.752 55.723 54.840 0.218 0.000 0.768 406 L CB -0.838 41.298 42.059 0.128 0.000 0.933 406 L HN 0.098 nan 8.230 nan 0.000 0.451 407 I N -2.968 117.715 120.570 0.189 0.000 2.394 407 I HA -0.163 4.017 4.170 0.016 0.000 0.251 407 I C 1.882 178.053 176.117 0.090 0.000 1.136 407 I CA 1.576 62.979 61.300 0.171 0.000 1.425 407 I CB -0.459 37.614 38.000 0.121 0.000 1.079 407 I HN 0.253 nan 8.210 nan 0.000 0.425 408 E N 0.719 120.947 120.200 0.047 0.000 2.385 408 E HA -0.000 4.359 4.350 0.016 0.000 0.194 408 E C 2.169 178.735 176.600 -0.058 0.000 1.013 408 E CA 0.541 56.940 56.400 -0.001 0.000 0.866 408 E CB 0.446 30.143 29.700 -0.005 0.000 0.832 408 E HN 0.482 nan 8.360 nan 0.000 0.500 409 V N -0.039 119.818 119.914 -0.096 0.000 2.490 409 V HA -0.028 4.102 4.120 0.016 0.000 0.238 409 V C 0.634 176.476 176.094 -0.420 0.000 1.056 409 V CA 0.961 63.078 62.300 -0.305 0.000 1.075 409 V CB -0.049 31.518 31.823 -0.427 0.000 0.746 409 V HN 0.075 nan 8.190 nan 0.000 0.479 410 Y N -0.278 120.028 120.300 0.009 0.000 2.453 410 Y HA 0.560 5.120 4.550 0.016 0.000 0.326 410 Y C 0.951 176.741 175.900 -0.185 0.000 1.186 410 Y CA -0.399 57.632 58.100 -0.116 0.000 1.200 410 Y CB 0.565 38.920 38.460 -0.174 0.000 1.247 410 Y HN 0.106 nan 8.280 nan 0.000 0.482 411 E N 2.778 122.896 120.200 -0.137 0.000 2.467 411 E HA 0.234 4.593 4.350 0.016 0.000 0.321 411 E C -1.204 175.262 176.600 -0.224 0.000 1.388 411 E CA -0.006 56.309 56.400 -0.142 0.000 1.508 411 E CB -1.204 28.428 29.700 -0.112 0.000 1.250 411 E HN 0.504 nan 8.360 nan 0.000 0.500 412 F N 0.025 120.019 119.950 0.072 0.000 2.497 412 F HA 0.588 5.125 4.527 0.016 0.000 0.331 412 F C 1.331 177.159 175.800 0.046 0.000 1.060 412 F CA -0.597 57.428 58.000 0.041 0.000 0.989 412 F CB 2.569 41.592 39.000 0.037 0.000 1.245 412 F HN 0.225 nan 8.300 nan 0.000 0.486 413 T N -2.150 112.576 114.554 0.285 0.000 2.949 413 T HA 0.265 4.624 4.350 0.016 0.000 0.287 413 T C 0.759 175.541 174.700 0.137 0.000 1.034 413 T CA -0.561 61.659 62.100 0.199 0.000 1.018 413 T CB 1.766 70.794 68.868 0.268 0.000 1.135 413 T HN 0.648 nan 8.240 nan 0.000 0.532 414 E N 0.882 121.144 120.200 0.103 0.000 2.033 414 E HA -0.224 4.136 4.350 0.016 0.000 0.199 414 E C 1.751 178.379 176.600 0.047 0.000 1.011 414 E CA 2.239 58.676 56.400 0.061 0.000 0.815 414 E CB -0.655 29.076 29.700 0.051 0.000 0.755 414 E HN 0.800 nan 8.360 nan 0.000 0.451 415 E N 0.313 120.561 120.200 0.081 0.000 2.086 415 E HA -0.267 4.093 4.350 0.016 0.000 0.200 415 E C 2.220 178.829 176.600 0.014 0.000 1.012 415 E CA 2.286 58.731 56.400 0.076 0.000 0.812 415 E CB -0.310 29.494 29.700 0.174 0.000 0.743 415 E HN 0.673 nan 8.360 nan 0.000 0.453 416 Q N -0.398 119.390 119.800 -0.020 0.000 2.269 416 Q HA 0.191 4.541 4.340 0.016 0.000 0.201 416 Q C 2.219 178.096 176.000 -0.205 0.000 0.946 416 Q CA 0.927 56.651 55.803 -0.132 0.000 0.877 416 Q CB -0.058 28.573 28.738 -0.178 0.000 0.963 416 Q HN 0.227 nan 8.270 nan 0.000 0.472 417 A N 1.873 124.607 122.820 -0.145 0.000 1.877 417 A HA -0.257 4.072 4.320 0.016 0.000 0.216 417 A C 2.078 179.577 177.584 -0.141 0.000 1.186 417 A CA 1.702 53.627 52.037 -0.186 0.000 0.620 417 A CB -0.514 18.450 19.000 -0.061 0.000 0.822 417 A HN 0.386 nan 8.150 nan 0.000 0.443 418 E N 0.391 120.543 120.200 -0.080 0.000 2.058 418 E HA -0.127 4.232 4.350 0.016 0.000 0.194 418 E C 2.008 178.561 176.600 -0.078 0.000 0.997 418 E CA 1.858 58.222 56.400 -0.060 0.000 0.801 418 E CB -0.526 29.156 29.700 -0.029 0.000 0.746 418 E HN 0.468 nan 8.360 nan 0.000 0.450 419 A N 0.204 122.970 122.820 -0.091 0.000 1.940 419 A HA -0.146 4.184 4.320 0.016 0.000 0.219 419 A C 2.348 179.859 177.584 -0.122 0.000 1.176 419 A CA 1.634 53.615 52.037 -0.094 0.000 0.631 419 A CB -0.661 18.283 19.000 -0.093 0.000 0.814 419 A HN 0.378 nan 8.150 nan 0.000 0.446 420 I N 0.097 120.563 120.570 -0.174 0.000 2.233 420 I HA -0.165 4.015 4.170 0.016 0.000 0.243 420 I C 2.378 178.410 176.117 -0.141 0.000 1.093 420 I CA 1.323 62.506 61.300 -0.195 0.000 1.380 420 I CB -0.267 37.538 38.000 -0.325 0.000 1.067 420 I HN 0.291 nan 8.210 nan 0.000 0.413 421 V N -1.994 117.846 119.914 -0.124 0.000 3.078 421 V HA -0.125 4.004 4.120 0.016 0.000 0.265 421 V C 1.975 178.031 176.094 -0.062 0.000 1.122 421 V CA 1.251 63.502 62.300 -0.082 0.000 1.141 421 V CB -0.494 31.291 31.823 -0.064 0.000 0.735 421 V HN 0.364 nan 8.190 nan 0.000 0.498 422 M N 0.055 119.614 119.600 -0.067 0.000 2.428 422 M HA 0.402 4.892 4.480 0.016 0.000 0.239 422 M C 0.594 176.860 176.300 -0.056 0.000 1.121 422 M CA 0.040 55.310 55.300 -0.049 0.000 1.019 422 M CB -0.234 32.341 32.600 -0.042 0.000 1.485 422 M HN 0.342 nan 8.290 nan 0.000 0.484 423 L N 2.012 123.187 121.223 -0.081 0.000 2.513 423 L HA -0.046 4.304 4.340 0.016 0.000 0.272 423 L C 0.347 177.161 176.870 -0.093 0.000 1.187 423 L CA -0.087 54.688 54.840 -0.108 0.000 0.895 423 L CB 0.074 42.056 42.059 -0.128 0.000 1.147 423 L HN 0.177 nan 8.230 nan 0.000 0.483 424 Q N 2.312 122.048 119.800 -0.107 0.000 2.394 424 Q HA 0.108 4.458 4.340 0.016 0.000 0.248 424 Q C 1.007 176.953 176.000 -0.090 0.000 0.992 424 Q CA -0.037 55.744 55.803 -0.036 0.000 0.888 424 Q CB 0.700 29.510 28.738 0.121 0.000 1.257 424 Q HN 0.535 nan 8.270 nan 0.000 0.462 425 L N 1.015 122.247 121.223 0.014 0.000 2.187 425 L HA -0.226 4.124 4.340 0.016 0.000 0.213 425 L C 1.878 178.758 176.870 0.017 0.000 1.100 425 L CA 1.296 56.141 54.840 0.009 0.000 0.765 425 L CB -0.475 41.609 42.059 0.042 0.000 0.904 425 L HN 0.872 nan 8.230 nan 0.000 0.437 426 Y N -0.569 119.725 120.300 -0.010 0.000 2.421 426 Y HA -0.097 4.463 4.550 0.017 0.000 0.292 426 Y C 2.289 178.183 175.900 -0.010 0.000 1.136 426 Y CA 0.549 58.644 58.100 -0.008 0.000 1.255 426 Y CB -0.633 37.823 38.460 -0.007 0.000 0.991 426 Y HN -0.071 nan 8.280 nan 0.000 0.552 427 R N 0.426 120.518 120.500 -0.680 0.000 2.357 427 R HA -0.012 4.338 4.340 0.016 0.000 0.202 427 R C 0.572 176.745 176.300 -0.213 0.000 1.047 427 R CA 0.499 56.293 56.100 -0.509 0.000 1.034 427 R CB -0.197 29.798 30.300 -0.508 0.000 0.875 427 R HN 0.407 nan 8.270 nan 0.000 0.473 428 L N 0.142 121.286 121.223 -0.131 0.000 2.628 428 L HA 0.022 4.372 4.340 0.016 0.000 0.229 428 L C 1.087 177.938 176.870 -0.032 0.000 1.137 428 L CA 0.474 55.274 54.840 -0.068 0.000 0.909 428 L CB 0.070 42.100 42.059 -0.047 0.000 1.137 428 L HN 0.041 nan 8.230 nan 0.000 0.470 429 T N -4.347 110.197 114.554 -0.016 0.000 2.754 429 T HA 0.150 4.510 4.350 0.016 0.000 0.286 429 T C 1.300 176.002 174.700 0.003 0.000 0.997 429 T CA -0.563 61.545 62.100 0.013 0.000 0.982 429 T CB 0.755 69.655 68.868 0.054 0.000 1.027 429 T HN -0.012 nan 8.240 nan 0.000 0.529 430 N N 0.809 119.515 118.700 0.010 0.000 2.058 430 N HA -0.084 4.666 4.740 0.016 0.000 0.191 430 N C 2.089 177.603 175.510 0.007 0.000 1.037 430 N CA 1.669 54.722 53.050 0.005 0.000 0.848 430 N CB -1.468 37.023 38.487 0.007 0.000 1.021 430 N HN 0.734 nan 8.380 nan 0.000 0.422 431 T N 1.758 116.323 114.554 0.017 0.000 2.699 431 T HA -0.129 4.231 4.350 0.016 0.000 0.268 431 T C 1.153 175.861 174.700 0.014 0.000 1.036 431 T CA 1.430 63.542 62.100 0.020 0.000 1.147 431 T CB -0.231 68.658 68.868 0.034 0.000 0.862 431 T HN 0.318 nan 8.240 nan 0.000 0.446 432 D N 0.363 120.767 120.400 0.007 0.000 2.183 432 D HA 0.100 4.750 4.640 0.016 0.000 0.205 432 D C 1.871 178.153 176.300 -0.030 0.000 0.962 432 D CA 0.426 54.415 54.000 -0.018 0.000 0.849 432 D CB -0.076 40.691 40.800 -0.055 0.000 0.978 432 D HN 0.316 nan 8.370 nan 0.000 0.488 433 I N 1.022 121.576 120.570 -0.026 0.000 3.456 433 I HA -0.141 4.038 4.170 0.016 0.000 0.291 433 I C 1.068 177.173 176.117 -0.019 0.000 1.307 433 I CA 0.370 61.653 61.300 -0.028 0.000 1.333 433 I CB 0.220 38.204 38.000 -0.026 0.000 1.032 433 I HN -0.201 nan 8.210 nan 0.000 0.506 434 V N -0.771 119.136 119.914 -0.012 0.000 3.245 434 V HA 0.228 4.358 4.120 0.016 0.000 0.246 434 V C 1.974 178.068 176.094 0.000 0.000 1.487 434 V CA 0.797 63.094 62.300 -0.006 0.000 1.154 434 V CB 0.474 32.295 31.823 -0.003 0.000 0.971 434 V HN 0.316 nan 8.190 nan 0.000 0.443 435 A N 0.091 122.913 122.820 0.002 0.000 2.119 435 A HA 0.071 4.401 4.320 0.016 0.000 0.217 435 A C 1.919 179.509 177.584 0.010 0.000 1.153 435 A CA 1.151 53.193 52.037 0.008 0.000 0.692 435 A CB -0.324 18.683 19.000 0.011 0.000 0.799 435 A HN 0.501 nan 8.150 nan 0.000 0.458 436 L N -1.161 120.064 121.223 0.002 0.000 2.418 436 L HA -0.007 4.343 4.340 0.016 0.000 0.218 436 L C 2.153 179.037 176.870 0.023 0.000 1.125 436 L CA 0.650 55.494 54.840 0.007 0.000 0.835 436 L CB -0.252 41.800 42.059 -0.012 0.000 0.953 436 L HN 0.407 nan 8.230 nan 0.000 0.454 437 E N 0.213 120.421 120.200 0.013 0.000 2.170 437 E HA -0.047 4.313 4.350 0.016 0.000 0.191 437 E C 2.229 178.851 176.600 0.036 0.000 0.981 437 E CA 0.768 57.174 56.400 0.009 0.000 0.830 437 E CB -0.025 29.667 29.700 -0.013 0.000 0.775 437 E HN 0.480 nan 8.360 nan 0.000 0.470 438 G N 2.076 110.897 108.800 0.035 0.000 2.396 438 G HA2 -0.276 3.694 3.960 0.016 0.000 0.214 438 G HA3 -0.276 3.694 3.960 0.016 0.000 0.214 438 G C 1.400 176.336 174.900 0.060 0.000 1.166 438 G CA 0.722 45.847 45.100 0.041 0.000 0.793 438 G HN 0.359 nan 8.290 nan 0.000 0.533 439 E N -0.209 120.023 120.200 0.053 0.000 2.396 439 E HA -0.236 4.124 4.350 0.016 0.000 0.200 439 E C 1.869 178.501 176.600 0.053 0.000 1.023 439 E CA 0.857 57.282 56.400 0.042 0.000 0.857 439 E CB -0.568 29.147 29.700 0.025 0.000 0.775 439 E HN 0.561 nan 8.360 nan 0.000 0.525 440 H N 1.997 121.066 119.070 -0.001 0.000 2.353 440 H HA -0.120 4.446 4.556 0.016 0.000 0.300 440 H C 2.079 177.408 175.328 0.002 0.000 1.090 440 H CA 2.028 58.077 56.048 0.001 0.000 1.327 440 H CB 0.134 29.897 29.762 0.001 0.000 1.383 440 H HN 0.273 nan 8.280 nan 0.000 0.508 441 K N 0.955 121.438 120.400 0.138 0.000 2.009 441 K HA -0.163 4.167 4.320 0.016 0.000 0.210 441 K C 1.922 178.533 176.600 0.017 0.000 1.049 441 K CA 1.881 58.213 56.287 0.075 0.000 0.929 441 K CB -0.103 32.434 32.500 0.060 0.000 0.714 441 K HN 0.352 nan 8.250 nan 0.000 0.440 442 E N 0.284 120.490 120.200 0.009 0.000 2.333 442 E HA -0.134 4.226 4.350 0.016 0.000 0.198 442 E C 1.906 178.488 176.600 -0.031 0.000 1.007 442 E CA 0.681 57.077 56.400 -0.007 0.000 0.845 442 E CB 0.077 29.777 29.700 -0.000 0.000 0.766 442 E HN 0.376 nan 8.360 nan 0.000 0.507 443 L N -0.023 121.160 121.223 -0.065 0.000 2.200 443 L HA -0.034 4.316 4.340 0.016 0.000 0.200 443 L C 2.042 178.847 176.870 -0.109 0.000 1.072 443 L CA 0.561 55.340 54.840 -0.102 0.000 0.787 443 L CB -0.039 41.926 42.059 -0.157 0.000 0.957 443 L HN -0.029 nan 8.230 nan 0.000 0.459 444 E N 0.451 120.568 120.200 -0.137 0.000 2.267 444 E HA -0.230 4.129 4.350 0.016 0.000 0.197 444 E C 2.094 178.670 176.600 -0.039 0.000 0.998 444 E CA 1.035 57.385 56.400 -0.084 0.000 0.830 444 E CB -0.069 29.605 29.700 -0.044 0.000 0.751 444 E HN 0.496 nan 8.360 nan 0.000 0.491 445 A N 0.548 123.349 122.820 -0.033 0.000 1.898 445 A HA -0.094 4.235 4.320 0.016 0.000 0.214 445 A C 2.048 179.621 177.584 -0.019 0.000 1.183 445 A CA 0.675 52.700 52.037 -0.020 0.000 0.622 445 A CB -0.290 18.702 19.000 -0.013 0.000 0.824 445 A HN 0.190 nan 8.150 nan 0.000 0.444 446 L N -0.101 121.107 121.223 -0.025 0.000 2.109 446 L HA -0.045 4.305 4.340 0.016 0.000 0.207 446 L C 2.139 179.000 176.870 -0.015 0.000 1.086 446 L CA 1.165 55.994 54.840 -0.018 0.000 0.760 446 L CB -0.346 41.700 42.059 -0.023 0.000 0.910 446 L HN 0.291 nan 8.230 nan 0.000 0.437 447 I N 0.004 120.559 120.570 -0.026 0.000 2.099 447 I HA -0.351 3.829 4.170 0.016 0.000 0.239 447 I C 2.487 178.605 176.117 0.001 0.000 1.066 447 I CA 1.555 62.843 61.300 -0.020 0.000 1.324 447 I CB -1.208 36.772 38.000 -0.033 0.000 1.037 447 I HN 0.397 nan 8.210 nan 0.000 0.401 448 K N 0.610 121.010 120.400 -0.000 0.000 2.103 448 K HA -0.252 4.077 4.320 0.016 0.000 0.207 448 K C 2.154 178.773 176.600 0.032 0.000 1.048 448 K CA 1.615 57.910 56.287 0.014 0.000 0.930 448 K CB -0.082 32.416 32.500 -0.002 0.000 0.716 448 K HN 0.391 nan 8.250 nan 0.000 0.444 449 Q N 0.607 120.417 119.800 0.018 0.000 1.990 449 Q HA -0.152 4.197 4.340 0.016 0.000 0.200 449 Q C 2.252 178.292 176.000 0.068 0.000 0.980 449 Q CA 1.368 57.188 55.803 0.030 0.000 0.832 449 Q CB -0.079 28.665 28.738 0.010 0.000 0.897 449 Q HN 0.374 nan 8.270 nan 0.000 0.427 450 L N 0.177 121.425 121.223 0.042 0.000 2.056 450 L HA -0.127 4.222 4.340 0.016 0.000 0.207 450 L C 2.897 179.792 176.870 0.042 0.000 1.078 450 L CA 1.027 55.890 54.840 0.037 0.000 0.749 450 L CB -0.422 41.647 42.059 0.016 0.000 0.901 450 L HN 0.235 nan 8.230 nan 0.000 0.433 451 R N -0.901 119.624 120.500 0.042 0.000 2.105 451 R HA -0.231 4.119 4.340 0.016 0.000 0.239 451 R C 2.474 178.806 176.300 0.054 0.000 1.135 451 R CA 1.490 57.612 56.100 0.037 0.000 0.967 451 R CB -0.370 29.949 30.300 0.033 0.000 0.861 451 R HN 0.442 nan 8.270 nan 0.000 0.442 452 H N 0.316 119.384 119.070 -0.003 0.000 2.421 452 H HA -0.097 4.468 4.556 0.016 0.000 0.298 452 H C 1.932 177.261 175.328 0.000 0.000 1.087 452 H CA 1.687 57.734 56.048 -0.001 0.000 1.330 452 H CB 0.048 29.808 29.762 -0.003 0.000 1.388 452 H HN 0.232 nan 8.280 nan 0.000 0.526 453 I N 0.346 120.931 120.570 0.025 0.000 2.493 453 I HA -0.249 3.930 4.170 0.016 0.000 0.254 453 I C 2.394 178.476 176.117 -0.058 0.000 1.160 453 I CA 0.599 61.884 61.300 -0.026 0.000 1.445 453 I CB -0.038 37.974 38.000 0.019 0.000 1.086 453 I HN 0.201 nan 8.210 nan 0.000 0.433 454 L N -0.133 121.066 121.223 -0.039 0.000 2.168 454 L HA -0.089 4.260 4.340 0.016 0.000 0.203 454 L C 1.770 178.614 176.870 -0.042 0.000 1.078 454 L CA 0.945 55.770 54.840 -0.026 0.000 0.780 454 L CB -0.274 41.780 42.059 -0.008 0.000 0.939 454 L HN 0.141 nan 8.230 nan 0.000 0.451 455 D N -0.291 120.065 120.400 -0.073 0.000 2.312 455 D HA -0.064 4.585 4.640 0.016 0.000 0.211 455 D C 0.577 176.811 176.300 -0.110 0.000 0.964 455 D CA 0.747 54.702 54.000 -0.075 0.000 0.877 455 D CB 0.001 40.765 40.800 -0.060 0.000 0.924 455 D HN 0.155 nan 8.370 nan 0.000 0.515 456 N N 0.034 118.624 118.700 -0.183 0.000 2.504 456 N HA -0.029 4.721 4.740 0.016 0.000 0.280 456 N C 0.379 175.837 175.510 -0.087 0.000 1.052 456 N CA -0.243 52.693 53.050 -0.190 0.000 0.887 456 N CB 1.100 39.307 38.487 -0.466 0.000 1.323 456 N HN 0.016 nan 8.380 nan 0.000 0.509 457 H N 3.146 122.157 119.070 -0.098 0.000 2.389 457 H HA -0.080 4.486 4.556 0.016 0.000 0.299 457 H C 0.156 175.453 175.328 -0.052 0.000 1.081 457 H CA 1.450 57.459 56.048 -0.065 0.000 1.345 457 H CB 0.745 30.480 29.762 -0.046 0.000 1.393 457 H HN 0.616 nan 8.280 nan 0.000 0.520 458 D N 0.662 121.016 120.400 -0.076 0.000 2.092 458 D HA -0.129 4.521 4.640 0.016 0.000 0.193 458 D C 2.284 178.523 176.300 -0.101 0.000 0.994 458 D CA 1.232 55.173 54.000 -0.099 0.000 0.828 458 D CB -0.516 40.270 40.800 -0.022 0.000 0.963 458 D HN 0.457 nan 8.370 nan 0.000 0.450 459 A N 1.274 124.052 122.820 -0.070 0.000 1.903 459 A HA -0.212 4.118 4.320 0.016 0.000 0.219 459 A C 2.348 179.899 177.584 -0.056 0.000 1.191 459 A CA 1.459 53.484 52.037 -0.020 0.000 0.638 459 A CB -1.032 17.954 19.000 -0.023 0.000 0.823 459 A HN 0.316 nan 8.150 nan 0.000 0.451 460 L N -0.636 120.517 121.223 -0.116 0.000 2.012 460 L HA -0.177 4.172 4.340 0.016 0.000 0.210 460 L C 2.502 179.285 176.870 -0.145 0.000 1.073 460 L CA 1.646 56.413 54.840 -0.122 0.000 0.748 460 L CB -0.245 41.730 42.059 -0.140 0.000 0.891 460 L HN 0.458 nan 8.230 nan 0.000 0.431 461 L N -0.161 120.924 121.223 -0.229 0.000 2.083 461 L HA -0.241 4.108 4.340 0.016 0.000 0.209 461 L C 2.364 179.181 176.870 -0.089 0.000 1.083 461 L CA 0.986 55.718 54.840 -0.180 0.000 0.752 461 L CB -0.829 41.096 42.059 -0.224 0.000 0.899 461 L HN 0.411 nan 8.230 nan 0.000 0.433 462 N N -0.027 118.632 118.700 -0.069 0.000 2.069 462 N HA -0.168 4.582 4.740 0.016 0.000 0.191 462 N C 1.905 177.402 175.510 -0.021 0.000 1.031 462 N CA 1.408 54.440 53.050 -0.031 0.000 0.852 462 N CB -0.696 37.784 38.487 -0.012 0.000 1.018 462 N HN 0.099 nan 8.380 nan 0.000 0.423 463 V N 1.870 121.770 119.914 -0.023 0.000 2.282 463 V HA -0.238 3.892 4.120 0.016 0.000 0.249 463 V C 2.297 178.383 176.094 -0.014 0.000 1.057 463 V CA 1.451 63.743 62.300 -0.013 0.000 1.032 463 V CB -0.523 31.291 31.823 -0.015 0.000 0.645 463 V HN 0.252 nan 8.190 nan 0.000 0.447 464 I N -0.697 119.855 120.570 -0.030 0.000 2.226 464 I HA -0.258 3.922 4.170 0.016 0.000 0.245 464 I C 2.585 178.706 176.117 0.007 0.000 1.100 464 I CA 1.661 62.950 61.300 -0.019 0.000 1.374 464 I CB -0.403 37.574 38.000 -0.038 0.000 1.057 464 I HN 0.259 nan 8.210 nan 0.000 0.413 465 K N 0.585 120.984 120.400 -0.001 0.000 2.063 465 K HA -0.218 4.112 4.320 0.016 0.000 0.208 465 K C 2.027 178.634 176.600 0.012 0.000 1.048 465 K CA 1.612 57.904 56.287 0.007 0.000 0.928 465 K CB -0.126 32.371 32.500 -0.005 0.000 0.713 465 K HN 0.359 nan 8.250 nan 0.000 0.442 466 E N 0.534 120.739 120.200 0.008 0.000 2.051 466 E HA -0.191 4.169 4.350 0.016 0.000 0.192 466 E C 1.950 178.563 176.600 0.022 0.000 0.991 466 E CA 1.221 57.628 56.400 0.011 0.000 0.799 466 E CB 0.077 29.782 29.700 0.008 0.000 0.748 466 E HN 0.342 nan 8.360 nan 0.000 0.449 467 E N 0.609 120.826 120.200 0.028 0.000 2.072 467 E HA -0.119 4.240 4.350 0.016 0.000 0.190 467 E C 2.240 178.879 176.600 0.064 0.000 0.982 467 E CA 0.475 56.901 56.400 0.043 0.000 0.803 467 E CB -0.015 29.708 29.700 0.039 0.000 0.755 467 E HN 0.206 nan 8.360 nan 0.000 0.453 468 L N 1.297 122.561 121.223 0.068 0.000 2.079 468 L HA -0.214 4.136 4.340 0.016 0.000 0.210 468 L C 2.364 179.274 176.870 0.066 0.000 1.081 468 L CA 0.881 55.774 54.840 0.090 0.000 0.752 468 L CB -0.279 41.836 42.059 0.093 0.000 0.896 468 L HN 0.165 nan 8.230 nan 0.000 0.433 469 N N -0.245 118.480 118.700 0.042 0.000 2.080 469 N HA -0.186 4.564 4.740 0.016 0.000 0.189 469 N C 1.752 177.274 175.510 0.021 0.000 1.036 469 N CA 1.197 54.262 53.050 0.025 0.000 0.846 469 N CB 0.033 38.527 38.487 0.012 0.000 1.015 469 N HN 0.132 nan 8.380 nan 0.000 0.423 470 E N 0.456 120.668 120.200 0.020 0.000 2.160 470 E HA -0.134 4.226 4.350 0.016 0.000 0.195 470 E C 2.135 178.743 176.600 0.013 0.000 0.991 470 E CA 0.580 56.982 56.400 0.004 0.000 0.810 470 E CB -0.284 29.419 29.700 0.005 0.000 0.742 470 E HN 0.541 nan 8.360 nan 0.000 0.466 471 I N 1.268 121.884 120.570 0.077 0.000 2.226 471 I HA -0.300 3.880 4.170 0.016 0.000 0.245 471 I C 2.538 178.746 176.117 0.152 0.000 1.100 471 I CA 1.556 62.963 61.300 0.179 0.000 1.374 471 I CB -0.258 37.855 38.000 0.188 0.000 1.057 471 I HN 0.115 nan 8.210 nan 0.000 0.413 472 K N 1.492 121.933 120.400 0.068 0.000 2.097 472 K HA -0.144 4.186 4.320 0.016 0.000 0.205 472 K C 1.956 178.561 176.600 0.007 0.000 1.050 472 K CA 1.244 57.554 56.287 0.038 0.000 0.938 472 K CB -0.162 32.354 32.500 0.026 0.000 0.718 472 K HN 0.154 nan 8.250 nan 0.000 0.442 473 K N 0.995 121.383 120.400 -0.021 0.000 2.025 473 K HA -0.114 4.216 4.320 0.016 0.000 0.207 473 K C 2.244 178.767 176.600 -0.128 0.000 1.049 473 K CA 1.628 57.881 56.287 -0.056 0.000 0.933 473 K CB -0.076 32.390 32.500 -0.056 0.000 0.714 473 K HN 0.181 nan 8.250 nan 0.000 0.438 474 K N 0.059 120.322 120.400 -0.229 0.000 2.217 474 K HA -0.071 4.258 4.320 0.016 0.000 0.202 474 K C 0.724 176.918 176.600 -0.678 0.000 1.051 474 K CA 1.116 57.102 56.287 -0.502 0.000 0.952 474 K CB 0.207 32.291 32.500 -0.693 0.000 0.736 474 K HN 0.033 nan 8.250 nan 0.000 0.453 475 F N 1.067 120.942 119.950 -0.125 0.000 2.688 475 F HA 0.292 4.827 4.527 0.013 0.000 0.310 475 F C 0.188 175.898 175.800 -0.150 0.000 1.098 475 F CA -0.560 57.331 58.000 -0.182 0.000 1.228 475 F CB 0.341 39.153 39.000 -0.314 0.000 1.042 475 F HN -0.237 nan 8.300 nan 0.000 0.557 476 K N 1.846 122.262 120.400 0.028 0.000 2.530 476 K HA 0.087 4.417 4.320 0.016 0.000 0.280 476 K C 0.120 176.758 176.600 0.063 0.000 1.004 476 K CA 0.454 56.762 56.287 0.035 0.000 1.071 476 K CB 0.368 32.876 32.500 0.014 0.000 0.876 476 K HN 0.169 nan 8.250 nan 0.000 0.487 477 S N 2.913 118.670 115.700 0.095 0.000 2.549 477 S HA 0.180 4.659 4.470 0.016 0.000 0.280 477 S C -1.113 173.531 174.600 0.073 0.000 1.109 477 S CA -0.861 57.406 58.200 0.111 0.000 0.905 477 S CB 1.461 64.790 63.200 0.216 0.000 1.081 477 S HN 0.673 nan 8.310 nan 0.000 0.477 478 E N 1.458 121.689 120.200 0.051 0.000 2.390 478 E HA 0.156 4.515 4.350 0.016 0.000 0.261 478 E C 0.072 176.684 176.600 0.019 0.000 1.076 478 E CA -0.376 56.044 56.400 0.033 0.000 0.905 478 E CB 0.602 30.319 29.700 0.027 0.000 0.984 478 E HN 0.542 nan 8.360 nan 0.000 0.427 479 R N 3.160 123.667 120.500 0.012 0.000 2.449 479 R HA 0.010 4.359 4.340 0.016 0.000 0.296 479 R C 0.550 176.847 176.300 -0.006 0.000 1.047 479 R CA 0.125 56.222 56.100 -0.005 0.000 1.018 479 R CB 0.251 30.547 30.300 -0.006 0.000 0.962 479 R HN 0.534 nan 8.270 nan 0.000 0.428 480 L N 2.165 123.377 121.223 -0.018 0.000 2.567 480 L HA 0.207 4.557 4.340 0.016 0.000 0.225 480 L C 0.136 177.010 176.870 0.007 0.000 1.119 480 L CA 0.076 54.915 54.840 -0.001 0.000 0.871 480 L CB 0.440 42.500 42.059 0.002 0.000 1.036 480 L HN 0.481 nan 8.230 nan 0.000 0.459 481 S N 0.734 116.426 115.700 -0.013 0.000 2.478 481 S HA 0.485 4.965 4.470 0.016 0.000 0.312 481 S C -0.616 173.982 174.600 -0.004 0.000 1.094 481 S CA -0.477 57.724 58.200 0.002 0.000 1.081 481 S CB 2.227 65.408 63.200 -0.031 0.000 1.007 481 S HN -0.002 nan 8.310 nan 0.000 0.475 482 L N 4.433 125.663 121.223 0.011 0.000 2.326 482 L HA 0.575 4.925 4.340 0.016 0.000 0.278 482 L C -1.000 175.871 176.870 0.001 0.000 1.092 482 L CA 0.101 54.944 54.840 0.005 0.000 0.810 482 L CB 0.519 42.584 42.059 0.011 0.000 1.153 482 L HN 0.598 nan 8.230 nan 0.000 0.439 483 I N 4.856 125.422 120.570 -0.007 0.000 2.382 483 I HA 0.316 4.496 4.170 0.016 0.000 0.286 483 I C -0.520 175.591 176.117 -0.010 0.000 1.002 483 I CA -0.380 60.914 61.300 -0.011 0.000 1.135 483 I CB 1.161 39.148 38.000 -0.021 0.000 1.288 483 I HN 0.637 nan 8.210 nan 0.000 0.448 484 E N 5.784 125.979 120.200 -0.009 0.000 2.195 484 E HA 0.608 4.968 4.350 0.016 0.000 0.271 484 E C 0.201 176.793 176.600 -0.014 0.000 0.923 484 E CA -0.829 55.565 56.400 -0.010 0.000 0.790 484 E CB 2.263 31.958 29.700 -0.008 0.000 1.155 484 E HN 0.555 nan 8.360 nan 0.000 0.402 485 A N 2.890 125.702 122.820 -0.015 0.000 1.835 485 A HA -0.112 4.218 4.320 0.016 0.000 0.215 485 A C 0.887 178.461 177.584 -0.017 0.000 1.199 485 A CA 1.174 53.200 52.037 -0.018 0.000 0.615 485 A CB -0.402 18.588 19.000 -0.017 0.000 0.838 485 A HN 0.653 nan 8.150 nan 0.000 0.444 486 E N -0.842 119.350 120.200 -0.013 0.000 2.349 486 E HA 0.535 4.895 4.350 0.016 0.000 0.262 486 E C -0.652 175.940 176.600 -0.014 0.000 1.088 486 E CA -0.149 56.244 56.400 -0.012 0.000 0.899 486 E CB 0.758 30.453 29.700 -0.009 0.000 1.044 486 E HN 0.389 nan 8.360 nan 0.000 0.420 487 I N 2.257 122.819 120.570 -0.014 0.000 2.353 487 I HA 0.165 4.344 4.170 0.016 0.000 0.293 487 I C 0.521 176.627 176.117 -0.019 0.000 0.992 487 I CA -0.337 60.951 61.300 -0.019 0.000 1.268 487 I CB 1.177 39.168 38.000 -0.014 0.000 1.387 487 I HN 0.378 nan 8.210 nan 0.000 0.478 488 E N 4.744 124.926 120.200 -0.030 0.000 2.349 488 E HA 0.274 4.634 4.350 0.016 0.000 0.262 488 E C -0.651 175.942 176.600 -0.011 0.000 1.088 488 E CA -0.399 55.991 56.400 -0.017 0.000 0.899 488 E CB 1.199 30.887 29.700 -0.020 0.000 1.044 488 E HN 0.516 nan 8.360 nan 0.000 0.420 489 E N 0.000 120.205 120.200 0.009 0.000 2.725 489 E HA 0.000 4.360 4.350 0.016 0.000 0.291 489 E CA 0.000 56.409 56.400 0.016 0.000 0.976 489 E CB 0.000 29.710 29.700 0.016 0.000 0.812 489 E HN 0.000 nan 8.360 nan 0.000 0.440