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 1of1_1_A DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVAXXXX DDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAXXXXXPPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKRQRPGE RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSGT XXXXXXXXXX XXXGPRPHIG DTLFTLFRAP DATA SEQUENCE ELLAPNGDLY NVFAWALDVL AKRLRSMHVF ILDYDQSPAG CRDALLQLTS DATA SEQUENCE GMVQTHVTTP GSIPTICDLA RTFAREMGEA 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 46 M HA 0.000 nan 4.480 nan 0.000 0.227 46 M C 0.000 176.405 176.300 0.176 0.000 1.140 46 M CA 0.000 55.335 55.300 0.058 0.000 0.988 46 M CB 0.000 32.637 32.600 0.062 0.000 1.302 47 P HA 0.289 nan 4.420 nan 0.000 0.270 47 P C -0.315 177.059 177.300 0.124 0.000 1.227 47 P CA 0.081 63.246 63.100 0.110 0.000 0.788 47 P CB 0.340 32.075 31.700 0.059 0.000 0.926 48 T N -1.008 113.571 114.554 0.043 0.000 2.925 48 T HA 0.670 5.021 4.350 0.001 0.000 0.285 48 T C -0.712 173.974 174.700 -0.022 0.000 1.021 48 T CA -0.781 61.294 62.100 -0.041 0.000 1.042 48 T CB 0.945 69.740 68.868 -0.122 0.000 1.037 48 T HN 0.265 nan 8.240 nan 0.000 0.481 49 L N 1.952 123.160 121.223 -0.025 0.000 2.381 49 L HA 0.816 5.156 4.340 0.001 0.000 0.268 49 L C -1.730 175.137 176.870 -0.005 0.000 0.997 49 L CA -1.156 53.682 54.840 -0.003 0.000 0.818 49 L CB 2.012 44.090 42.059 0.031 0.000 1.310 49 L HN 0.796 nan 8.230 nan 0.000 0.416 50 L N 4.661 125.879 121.223 -0.008 0.000 2.343 50 L HA 0.622 4.963 4.340 0.001 0.000 0.278 50 L C -0.976 175.902 176.870 0.013 0.000 0.996 50 L CA -0.166 54.671 54.840 -0.006 0.000 0.831 50 L CB 1.118 43.154 42.059 -0.038 0.000 1.232 50 L HN 0.623 nan 8.230 nan 0.000 0.413 51 R N 4.459 124.995 120.500 0.061 0.000 2.346 51 R HA 0.749 5.089 4.340 0.001 0.000 0.311 51 R C -1.349 174.971 176.300 0.034 0.000 0.983 51 R CA -0.875 55.270 56.100 0.076 0.000 0.880 51 R CB 2.029 32.420 30.300 0.152 0.000 1.100 51 R HN 0.450 nan 8.270 nan 0.000 0.453 52 V N 4.315 124.218 119.914 -0.017 0.000 2.443 52 V HA 0.283 4.404 4.120 0.001 0.000 0.293 52 V C -1.195 174.915 176.094 0.027 0.000 1.021 52 V CA -0.939 61.377 62.300 0.027 0.000 0.848 52 V CB 1.192 33.016 31.823 0.001 0.000 0.998 52 V HN 0.627 nan 8.190 nan 0.000 0.424 53 Y N 4.658 125.082 120.300 0.206 0.000 2.353 53 Y HA 0.528 5.079 4.550 0.001 0.000 0.340 53 Y C 0.275 176.280 175.900 0.174 0.000 0.972 53 Y CA -0.992 57.223 58.100 0.191 0.000 1.157 53 Y CB 1.196 39.715 38.460 0.098 0.000 1.157 53 Y HN 0.389 nan 8.280 nan 0.000 0.495 54 I N 4.396 125.148 120.570 0.303 0.000 2.337 54 I HA 0.189 4.360 4.170 0.001 0.000 0.291 54 I C 0.088 176.340 176.117 0.224 0.000 1.046 54 I CA -0.009 61.436 61.300 0.241 0.000 1.324 54 I CB 0.354 38.488 38.000 0.223 0.000 1.409 54 I HN 0.702 nan 8.210 nan 0.000 0.494 55 D N 3.339 123.842 120.400 0.173 0.000 2.781 55 D HA 0.782 5.422 4.640 0.001 0.000 0.295 55 D C -0.179 176.051 176.300 -0.116 0.000 1.143 55 D CA 0.129 54.184 54.000 0.092 0.000 1.076 55 D CB 2.957 43.857 40.800 0.167 0.000 1.444 55 D HN 0.668 nan 8.370 nan 0.000 0.567 56 G N 0.091 108.563 108.800 -0.546 0.000 2.353 56 G HA2 0.017 3.977 3.960 0.001 0.000 0.615 56 G HA3 0.017 3.977 3.960 0.001 0.000 0.615 56 G C -2.998 171.341 174.900 -0.935 0.000 1.280 56 G CA -1.003 43.412 45.100 -1.143 0.000 1.000 56 G HN 0.363 nan 8.290 nan 0.000 0.516 57 P HA 0.180 nan 4.420 nan 0.000 0.267 57 P C 0.153 177.484 177.300 0.053 0.000 1.200 57 P CA 0.014 63.066 63.100 -0.080 0.000 0.772 57 P CB 0.132 31.872 31.700 0.067 0.000 0.855 58 H N 0.768 119.997 119.070 0.267 0.000 2.679 58 H HA 0.299 4.856 4.556 0.001 0.000 0.369 58 H C 1.209 176.683 175.328 0.244 0.000 1.178 58 H CA -0.065 56.120 56.048 0.228 0.000 1.419 58 H CB -0.303 29.624 29.762 0.275 0.000 1.458 58 H HN 0.781 nan 8.280 nan 0.000 0.605 59 G N 1.286 110.214 108.800 0.213 0.000 2.157 59 G HA2 -0.272 3.688 3.960 0.001 0.000 0.248 59 G HA3 -0.272 3.688 3.960 0.001 0.000 0.248 59 G C 0.815 175.755 174.900 0.067 0.000 0.979 59 G CA 0.462 45.662 45.100 0.168 0.000 0.650 59 G HN 0.592 nan 8.290 nan 0.000 0.529 60 M N -0.247 119.238 119.600 -0.190 0.000 2.510 60 M HA 0.339 4.819 4.480 0.001 0.000 0.256 60 M C 1.862 177.878 176.300 -0.474 0.000 1.132 60 M CA 1.330 56.324 55.300 -0.510 0.000 1.105 60 M CB 0.499 32.569 32.600 -0.884 0.000 1.375 60 M HN 1.215 nan 8.290 nan 0.000 0.477 61 G N 1.145 109.767 108.800 -0.296 0.000 2.141 61 G HA2 -0.186 3.774 3.960 0.001 0.000 0.164 61 G HA3 -0.186 3.774 3.960 0.001 0.000 0.164 61 G C 0.657 175.500 174.900 -0.095 0.000 1.009 61 G CA 0.080 45.099 45.100 -0.135 0.000 0.677 61 G HN 0.374 nan 8.290 nan 0.000 0.508 62 K N -0.306 119.983 120.400 -0.185 0.000 2.032 62 K HA -0.092 4.229 4.320 0.001 0.000 0.209 62 K C 2.555 179.231 176.600 0.126 0.000 1.048 62 K CA 1.930 58.232 56.287 0.025 0.000 0.927 62 K CB -0.334 32.183 32.500 0.028 0.000 0.712 62 K HN 0.338 nan 8.250 nan 0.000 0.441 63 T N 0.938 115.566 114.554 0.124 0.000 2.708 63 T HA -0.128 4.223 4.350 0.001 0.000 0.266 63 T C 2.015 176.777 174.700 0.103 0.000 1.037 63 T CA 1.912 64.112 62.100 0.167 0.000 1.146 63 T CB -0.447 68.529 68.868 0.179 0.000 0.865 63 T HN 0.298 nan 8.240 nan 0.000 0.435 64 T N 2.299 116.901 114.554 0.080 0.000 2.652 64 T HA -0.174 4.177 4.350 0.001 0.000 0.267 64 T C 2.504 177.222 174.700 0.030 0.000 1.039 64 T CA 2.063 64.195 62.100 0.054 0.000 1.153 64 T CB -0.978 67.923 68.868 0.054 0.000 0.863 64 T HN 0.715 nan 8.240 nan 0.000 0.428 65 T N 0.867 115.461 114.554 0.067 0.000 2.684 65 T HA -0.174 4.176 4.350 0.001 0.000 0.267 65 T C 2.088 176.763 174.700 -0.042 0.000 1.036 65 T CA 1.930 64.060 62.100 0.051 0.000 1.148 65 T CB -1.303 67.663 68.868 0.163 0.000 0.863 65 T HN 0.347 nan 8.240 nan 0.000 0.436 66 T N 2.226 116.732 114.554 -0.080 0.000 2.684 66 T HA -0.142 4.209 4.350 0.001 0.000 0.267 66 T C 2.192 176.628 174.700 -0.441 0.000 1.036 66 T CA 1.711 63.641 62.100 -0.283 0.000 1.148 66 T CB -0.463 68.167 68.868 -0.396 0.000 0.863 66 T HN 0.571 nan 8.240 nan 0.000 0.436 67 Q N 0.450 120.035 119.800 -0.357 0.000 2.014 67 Q HA -0.061 4.279 4.340 0.001 0.000 0.207 67 Q C 2.289 178.196 176.000 -0.155 0.000 0.993 67 Q CA 1.093 56.746 55.803 -0.250 0.000 0.850 67 Q CB -0.382 28.320 28.738 -0.060 0.000 0.916 67 Q HN 0.310 nan 8.270 nan 0.000 0.417 68 L N 0.768 121.932 121.223 -0.098 0.000 2.349 68 L HA -0.150 4.190 4.340 0.001 0.000 0.220 68 L C 2.146 178.965 176.870 -0.086 0.000 1.130 68 L CA 1.101 55.900 54.840 -0.068 0.000 0.791 68 L CB -1.029 41.005 42.059 -0.041 0.000 0.918 68 L HN 0.385 nan 8.230 nan 0.000 0.444 69 L N -0.715 120.432 121.223 -0.127 0.000 2.102 69 L HA -0.066 4.274 4.340 0.001 0.000 0.202 69 L C 2.489 179.283 176.870 -0.127 0.000 1.076 69 L CA 1.304 56.069 54.840 -0.126 0.000 0.761 69 L CB -0.657 41.313 42.059 -0.148 0.000 0.921 69 L HN 0.071 nan 8.230 nan 0.000 0.444 70 V N 0.415 120.227 119.914 -0.171 0.000 2.626 70 V HA 0.022 4.142 4.120 0.001 0.000 0.252 70 V C 1.547 177.595 176.094 -0.076 0.000 1.067 70 V CA 0.832 63.055 62.300 -0.128 0.000 1.081 70 V CB -0.312 31.426 31.823 -0.142 0.000 0.686 70 V HN 0.454 nan 8.190 nan 0.000 0.468 77 D N 0.684 121.063 120.400 -0.035 0.000 2.349 77 D HA 0.105 4.745 4.640 0.001 0.000 0.214 77 D C 0.760 177.031 176.300 -0.048 0.000 1.063 77 D CA -0.061 53.916 54.000 -0.038 0.000 0.847 77 D CB 0.929 41.709 40.800 -0.034 0.000 0.933 77 D HN 0.419 nan 8.370 nan 0.000 0.513 78 I N 0.739 121.278 120.570 -0.052 0.000 2.478 78 I HA 0.353 4.523 4.170 0.001 0.000 0.287 78 I C -1.739 174.342 176.117 -0.061 0.000 1.042 78 I CA -0.813 60.449 61.300 -0.063 0.000 1.067 78 I CB 1.969 39.931 38.000 -0.063 0.000 1.233 78 I HN -0.331 nan 8.210 nan 0.000 0.431 79 V N 7.247 127.111 119.914 -0.083 0.000 2.680 79 V HA 0.392 4.513 4.120 0.001 0.000 0.309 79 V C -1.217 174.835 176.094 -0.070 0.000 1.052 79 V CA -0.696 61.557 62.300 -0.079 0.000 0.908 79 V CB 1.892 33.643 31.823 -0.119 0.000 1.001 79 V HN 0.606 nan 8.190 nan 0.000 0.431 80 Y N 3.558 123.742 120.300 -0.194 0.000 2.328 80 Y HA 0.640 5.191 4.550 0.001 0.000 0.337 80 Y C -0.399 175.348 175.900 -0.254 0.000 0.966 80 Y CA -1.314 56.658 58.100 -0.213 0.000 1.136 80 Y CB 1.714 40.102 38.460 -0.120 0.000 1.170 80 Y HN 0.361 nan 8.280 nan 0.000 0.470 81 V N 10.002 129.566 119.914 -0.583 0.000 2.320 81 V HA 0.306 4.426 4.120 0.001 0.000 0.265 81 V C -1.981 173.564 176.094 -0.914 0.000 1.048 81 V CA -1.570 60.253 62.300 -0.796 0.000 0.865 81 V CB 0.325 31.586 31.823 -0.937 0.000 1.043 81 V HN 0.671 nan 8.190 nan 0.000 0.474 82 P HA 0.157 nan 4.420 nan 0.000 0.279 82 P C -0.155 177.034 177.300 -0.186 0.000 1.282 82 P CA -0.593 62.061 63.100 -0.742 0.000 0.788 82 P CB 0.996 32.375 31.700 -0.537 0.000 1.139 83 E N 1.373 121.524 120.200 -0.082 0.000 2.417 83 E HA 0.009 4.360 4.350 0.001 0.000 0.261 83 E C -1.506 174.941 176.600 -0.255 0.000 1.000 83 E CA -1.491 54.867 56.400 -0.069 0.000 0.919 83 E CB 0.038 29.740 29.700 0.002 0.000 0.955 83 E HN 0.240 nan 8.360 nan 0.000 0.455 84 P HA -0.020 nan 4.420 nan 0.000 0.218 84 P C 0.340 177.078 177.300 -0.936 0.000 1.793 84 P CA -0.045 62.670 63.100 -0.641 0.000 0.941 84 P CB 0.155 31.455 31.700 -0.667 0.000 1.919 85 M N 1.503 120.741 119.600 -0.603 0.000 2.106 85 M HA -0.128 4.353 4.480 0.001 0.000 0.259 85 M C 1.533 177.754 176.300 -0.133 0.000 1.068 85 M CA 2.186 57.317 55.300 -0.282 0.000 1.100 85 M CB -1.503 31.062 32.600 -0.058 0.000 1.351 85 M HN -0.059 nan 8.290 nan 0.000 0.404 86 T N -0.916 113.545 114.554 -0.153 0.000 2.833 86 T HA -0.167 4.183 4.350 0.001 0.000 0.269 86 T C 1.496 176.138 174.700 -0.096 0.000 1.054 86 T CA 1.511 63.553 62.100 -0.095 0.000 1.135 86 T CB -0.580 68.231 68.868 -0.095 0.000 0.869 86 T HN 0.505 nan 8.240 nan 0.000 0.466 87 Y N 0.445 120.589 120.300 -0.259 0.000 2.200 87 Y HA -0.127 4.423 4.550 0.000 0.000 0.290 87 Y C 1.970 177.878 175.900 0.014 0.000 1.137 87 Y CA 1.064 59.051 58.100 -0.189 0.000 1.163 87 Y CB -0.235 38.035 38.460 -0.317 0.000 0.988 87 Y HN 0.207 nan 8.280 nan 0.000 0.518 88 W N 0.388 121.678 121.300 -0.018 0.000 2.381 88 W HA -0.070 4.590 4.660 0.001 0.000 0.301 88 W C 2.345 178.804 176.519 -0.099 0.000 1.205 88 W CA 1.237 58.550 57.345 -0.052 0.000 1.285 88 W CB -0.971 28.487 29.460 -0.003 0.000 1.133 88 W HN 0.100 nan 8.180 nan 0.000 0.521 89 R N -0.975 119.612 120.500 0.145 0.000 2.173 89 R HA 0.049 4.390 4.340 0.001 0.000 0.208 89 R C 1.618 177.906 176.300 -0.020 0.000 1.035 89 R CA 1.094 57.228 56.100 0.057 0.000 1.004 89 R CB 0.004 30.339 30.300 0.057 0.000 0.917 89 R HN 0.064 nan 8.270 nan 0.000 0.462 90 V N -0.577 119.292 119.914 -0.074 0.000 3.279 90 V HA -0.002 4.118 4.120 0.001 0.000 0.213 90 V C 1.843 177.827 176.094 -0.182 0.000 1.335 90 V CA 0.049 62.287 62.300 -0.104 0.000 1.317 90 V CB -0.253 31.525 31.823 -0.075 0.000 1.209 90 V HN 0.040 nan 8.190 nan 0.000 0.525 91 L N 1.287 122.356 121.223 -0.256 0.000 2.017 91 L HA -0.030 4.310 4.340 0.001 0.000 0.208 91 L C 2.497 179.033 176.870 -0.557 0.000 1.073 91 L CA 2.275 56.916 54.840 -0.331 0.000 0.745 91 L CB -1.009 40.912 42.059 -0.230 0.000 0.894 91 L HN 0.539 nan 8.230 nan 0.000 0.432 92 G N -1.111 107.027 108.800 -1.103 0.000 2.453 92 G HA2 0.380 4.340 3.960 0.001 0.000 0.215 92 G HA3 0.380 4.340 3.960 0.001 0.000 0.215 92 G C 0.419 175.116 174.900 -0.339 0.000 1.147 92 G CA 0.728 45.260 45.100 -0.946 0.000 0.802 92 G HN 0.505 nan 8.290 nan 0.000 0.535 93 A N -1.264 121.396 122.820 -0.267 0.000 2.483 93 A HA 0.629 4.949 4.320 0.001 0.000 0.294 93 A C -0.774 176.754 177.584 -0.095 0.000 1.077 93 A CA 0.069 52.032 52.037 -0.124 0.000 0.633 93 A CB 0.203 19.161 19.000 -0.071 0.000 1.318 93 A HN 0.600 nan 8.150 nan 0.000 0.455 94 S N 0.995 116.662 115.700 -0.054 0.000 2.430 94 S HA 0.468 4.938 4.470 0.001 0.000 0.289 94 S C -0.218 174.373 174.600 -0.015 0.000 1.143 94 S CA 0.151 58.330 58.200 -0.035 0.000 1.067 94 S CB -0.226 62.958 63.200 -0.026 0.000 0.964 94 S HN 0.763 nan 8.310 nan 0.000 0.485 95 E N 3.167 123.367 120.200 -0.001 0.000 2.210 95 E HA -0.157 4.193 4.350 0.001 0.000 0.201 95 E C 0.803 177.411 176.600 0.014 0.000 1.339 95 E CA 0.963 57.374 56.400 0.019 0.000 0.699 95 E CB -2.310 27.398 29.700 0.013 0.000 1.126 95 E HN 0.806 nan 8.360 nan 0.000 0.355 96 T N -0.211 114.350 114.554 0.010 0.000 2.788 96 T HA -0.111 4.240 4.350 0.001 0.000 0.268 96 T C 2.039 176.708 174.700 -0.052 0.000 1.044 96 T CA 1.311 63.392 62.100 -0.032 0.000 1.139 96 T CB 0.030 68.861 68.868 -0.062 0.000 0.867 96 T HN 0.368 nan 8.240 nan 0.000 0.454 97 I N 1.336 121.891 120.570 -0.026 0.000 2.179 97 I HA -0.188 3.983 4.170 0.001 0.000 0.242 97 I C 2.978 179.169 176.117 0.124 0.000 1.088 97 I CA 1.144 62.454 61.300 0.016 0.000 1.357 97 I CB -0.538 37.492 38.000 0.049 0.000 1.051 97 I HN 0.206 nan 8.210 nan 0.000 0.409 98 A N 0.970 123.838 122.820 0.079 0.000 1.908 98 A HA -0.293 4.027 4.320 0.001 0.000 0.218 98 A C 2.060 179.688 177.584 0.073 0.000 1.181 98 A CA 2.412 54.496 52.037 0.079 0.000 0.627 98 A CB -0.885 18.135 19.000 0.035 0.000 0.818 98 A HN 0.496 nan 8.150 nan 0.000 0.445 99 N N 0.227 118.947 118.700 0.032 0.000 2.104 99 N HA -0.124 4.616 4.740 0.001 0.000 0.190 99 N C 1.477 176.985 175.510 -0.003 0.000 1.024 99 N CA 1.978 55.035 53.050 0.012 0.000 0.853 99 N CB -0.417 38.065 38.487 -0.008 0.000 1.008 99 N HN 0.535 nan 8.380 nan 0.000 0.424 100 I N -0.708 119.837 120.570 -0.041 0.000 2.142 100 I HA -0.304 3.866 4.170 0.001 0.000 0.240 100 I C 1.552 177.574 176.117 -0.159 0.000 1.078 100 I CA 1.235 62.450 61.300 -0.142 0.000 1.343 100 I CB -0.376 37.457 38.000 -0.277 0.000 1.046 100 I HN 0.179 nan 8.210 nan 0.000 0.405 101 Y N 0.458 120.743 120.300 -0.026 0.000 2.314 101 Y HA -0.189 4.361 4.550 0.001 0.000 0.293 101 Y C 2.828 178.747 175.900 0.032 0.000 1.129 101 Y CA 1.452 59.553 58.100 0.001 0.000 1.201 101 Y CB -0.807 37.644 38.460 -0.016 0.000 0.999 101 Y HN 0.095 nan 8.280 nan 0.000 0.541 102 T N -0.952 113.691 114.554 0.149 0.000 2.746 102 T HA -0.172 4.179 4.350 0.001 0.000 0.267 102 T C 1.931 176.700 174.700 0.115 0.000 1.039 102 T CA 1.974 64.142 62.100 0.114 0.000 1.142 102 T CB -0.502 68.406 68.868 0.066 0.000 0.866 102 T HN 0.353 nan 8.240 nan 0.000 0.444 103 T N 1.650 116.240 114.554 0.060 0.000 2.684 103 T HA -0.168 4.182 4.350 0.001 0.000 0.267 103 T C 2.101 176.822 174.700 0.035 0.000 1.036 103 T CA 1.565 63.686 62.100 0.035 0.000 1.148 103 T CB -0.333 68.536 68.868 0.002 0.000 0.863 103 T HN 0.297 nan 8.240 nan 0.000 0.436 104 Q N 0.438 120.253 119.800 0.025 0.000 2.084 104 Q HA -0.157 4.183 4.340 0.001 0.000 0.202 104 Q C 1.978 178.013 176.000 0.057 0.000 0.978 104 Q CA 2.007 57.820 55.803 0.017 0.000 0.844 104 Q CB -0.516 28.218 28.738 -0.008 0.000 0.898 104 Q HN 0.747 nan 8.270 nan 0.000 0.426 105 H N -0.157 118.930 119.070 0.028 0.000 2.319 105 H HA -0.036 4.520 4.556 0.001 0.000 0.299 105 H C 1.779 177.117 175.328 0.017 0.000 1.092 105 H CA 2.077 58.145 56.048 0.033 0.000 1.302 105 H CB 0.164 29.956 29.762 0.050 0.000 1.373 105 H HN 0.147 nan 8.280 nan 0.000 0.497 106 R N -0.336 120.199 120.500 0.057 0.000 2.096 106 R HA -0.107 4.233 4.340 0.001 0.000 0.235 106 R C 2.329 178.600 176.300 -0.049 0.000 1.127 106 R CA 1.213 57.314 56.100 0.000 0.000 0.968 106 R CB -0.598 29.729 30.300 0.045 0.000 0.861 106 R HN 0.351 nan 8.270 nan 0.000 0.440 107 L N 1.743 122.945 121.223 -0.036 0.000 2.005 107 L HA -0.135 4.205 4.340 0.001 0.000 0.207 107 L C 1.408 178.236 176.870 -0.070 0.000 1.072 107 L CA 1.962 56.777 54.840 -0.042 0.000 0.744 107 L CB -0.580 41.461 42.059 -0.030 0.000 0.895 107 L HN -0.007 nan 8.230 nan 0.000 0.433 108 D N -0.587 119.756 120.400 -0.095 0.000 2.149 108 D HA -0.187 4.454 4.640 0.001 0.000 0.198 108 D C 2.030 178.246 176.300 -0.140 0.000 0.990 108 D CA 1.077 55.009 54.000 -0.114 0.000 0.839 108 D CB -0.124 40.600 40.800 -0.127 0.000 0.948 108 D HN 0.479 nan 8.370 nan 0.000 0.460 109 Q N -0.621 119.061 119.800 -0.195 0.000 2.451 109 Q HA 0.137 4.478 4.340 0.001 0.000 0.206 109 Q C 1.291 177.239 176.000 -0.087 0.000 0.947 109 Q CA 0.699 56.405 55.803 -0.162 0.000 0.937 109 Q CB 0.561 29.173 28.738 -0.210 0.000 1.025 109 Q HN 0.373 nan 8.270 nan 0.000 0.511 110 G N 1.444 110.201 108.800 -0.071 0.000 2.147 110 G HA2 -0.299 3.662 3.960 0.001 0.000 0.244 110 G HA3 -0.299 3.662 3.960 0.001 0.000 0.244 110 G C 0.608 175.489 174.900 -0.031 0.000 1.005 110 G CA 0.576 45.650 45.100 -0.044 0.000 0.713 110 G HN 0.459 nan 8.290 nan 0.000 0.515 111 E N -0.583 119.599 120.200 -0.031 0.000 2.371 111 E HA 0.228 4.578 4.350 0.001 0.000 0.194 111 E C 1.470 178.066 176.600 -0.007 0.000 1.012 111 E CA 1.066 57.458 56.400 -0.013 0.000 0.860 111 E CB 0.275 29.972 29.700 -0.004 0.000 0.811 111 E HN 0.914 nan 8.360 nan 0.000 0.502 112 I N -2.486 118.078 120.570 -0.010 0.000 2.994 112 I HA 0.389 4.559 4.170 0.001 0.000 0.306 112 I C -0.147 175.964 176.117 -0.009 0.000 1.195 112 I CA -1.292 60.005 61.300 -0.005 0.000 1.001 112 I CB 2.145 40.146 38.000 0.001 0.000 1.244 112 I HN -0.224 nan 8.210 nan 0.000 0.437 113 S N 2.762 118.460 115.700 -0.005 0.000 2.632 113 S HA 0.587 5.057 4.470 0.001 0.000 0.267 113 S C 1.205 175.802 174.600 -0.005 0.000 1.276 113 S CA -0.066 58.130 58.200 -0.006 0.000 0.998 113 S CB 1.619 64.818 63.200 -0.002 0.000 0.953 113 S HN 1.058 nan 8.310 nan 0.000 0.547 114 A N 1.763 124.579 122.820 -0.006 0.000 1.940 114 A HA 0.088 4.409 4.320 0.001 0.000 0.219 114 A C 2.174 179.762 177.584 0.006 0.000 1.176 114 A CA 1.872 53.906 52.037 -0.004 0.000 0.631 114 A CB -1.852 17.144 19.000 -0.006 0.000 0.814 114 A HN 1.161 nan 8.150 nan 0.000 0.446 115 G N -0.131 108.673 108.800 0.008 0.000 2.421 115 G HA2 -0.245 3.715 3.960 0.001 0.000 0.216 115 G HA3 -0.245 3.715 3.960 0.001 0.000 0.216 115 G C 1.149 176.057 174.900 0.013 0.000 1.171 115 G CA 1.173 46.281 45.100 0.013 0.000 0.775 115 G HN 0.496 nan 8.290 nan 0.000 0.543 116 D N 1.122 121.527 120.400 0.009 0.000 2.144 116 D HA -0.037 4.604 4.640 0.001 0.000 0.199 116 D C 2.812 179.119 176.300 0.011 0.000 0.984 116 D CA 1.172 55.178 54.000 0.010 0.000 0.834 116 D CB -0.411 40.393 40.800 0.007 0.000 0.955 116 D HN 0.321 nan 8.370 nan 0.000 0.465 117 A N 1.369 124.194 122.820 0.009 0.000 1.877 117 A HA -0.040 4.281 4.320 0.001 0.000 0.216 117 A C 2.370 179.964 177.584 0.017 0.000 1.186 117 A CA 2.177 54.218 52.037 0.008 0.000 0.620 117 A CB -0.730 18.269 19.000 -0.001 0.000 0.822 117 A HN 0.235 nan 8.150 nan 0.000 0.443 118 A N 0.002 122.836 122.820 0.024 0.000 1.940 118 A HA -0.036 4.285 4.320 0.001 0.000 0.219 118 A C 2.334 179.946 177.584 0.046 0.000 1.176 118 A CA 2.292 54.354 52.037 0.042 0.000 0.631 118 A CB -1.267 17.760 19.000 0.045 0.000 0.814 118 A HN 1.202 nan 8.150 nan 0.000 0.446 119 V N -2.736 117.199 119.914 0.034 0.000 2.515 119 V HA -0.129 3.991 4.120 0.001 0.000 0.250 119 V C 2.125 178.242 176.094 0.039 0.000 1.058 119 V CA 2.032 64.353 62.300 0.035 0.000 1.064 119 V CB -1.108 30.729 31.823 0.024 0.000 0.675 119 V HN 0.188 nan 8.190 nan 0.000 0.461 120 V N -0.122 119.809 119.914 0.029 0.000 2.323 120 V HA -0.164 3.957 4.120 0.001 0.000 0.244 120 V C 2.802 178.912 176.094 0.026 0.000 1.041 120 V CA 2.397 64.711 62.300 0.023 0.000 1.025 120 V CB -0.539 31.291 31.823 0.011 0.000 0.656 120 V HN 0.393 nan 8.190 nan 0.000 0.451 121 M N -0.242 119.375 119.600 0.029 0.000 2.117 121 M HA -0.145 4.335 4.480 0.001 0.000 0.262 121 M C 2.254 178.607 176.300 0.089 0.000 1.065 121 M CA 1.958 57.276 55.300 0.031 0.000 1.114 121 M CB -1.695 30.925 32.600 0.034 0.000 1.361 121 M HN 0.400 nan 8.290 nan 0.000 0.408 122 T N 0.516 115.152 114.554 0.136 0.000 2.708 122 T HA -0.083 4.267 4.350 0.001 0.000 0.266 122 T C 2.092 176.940 174.700 0.247 0.000 1.037 122 T CA 1.851 64.104 62.100 0.255 0.000 1.146 122 T CB -0.206 68.760 68.868 0.163 0.000 0.865 122 T HN 0.360 nan 8.240 nan 0.000 0.435 123 S N 1.419 117.200 115.700 0.135 0.000 2.382 123 S HA -0.016 4.454 4.470 0.001 0.000 0.228 123 S C 2.551 177.201 174.600 0.083 0.000 1.027 123 S CA 0.924 59.190 58.200 0.109 0.000 0.991 123 S CB -0.510 62.728 63.200 0.065 0.000 0.823 123 S HN 0.581 nan 8.310 nan 0.000 0.469 124 A N 1.295 124.141 122.820 0.043 0.000 1.930 124 A HA -0.093 4.228 4.320 0.001 0.000 0.217 124 A C 2.129 179.688 177.584 -0.042 0.000 1.175 124 A CA 1.012 53.042 52.037 -0.012 0.000 0.627 124 A CB -0.454 18.514 19.000 -0.053 0.000 0.815 124 A HN 0.319 nan 8.150 nan 0.000 0.443 125 Q N -0.457 119.323 119.800 -0.034 0.000 2.226 125 Q HA -0.092 4.248 4.340 0.001 0.000 0.204 125 Q C 2.048 177.970 176.000 -0.130 0.000 0.975 125 Q CA 0.790 56.504 55.803 -0.148 0.000 0.866 125 Q CB -0.325 28.255 28.738 -0.263 0.000 0.915 125 Q HN 0.627 nan 8.270 nan 0.000 0.440 126 I N 0.473 121.066 120.570 0.038 0.000 2.179 126 I HA -0.218 3.952 4.170 0.001 0.000 0.242 126 I C 1.985 178.163 176.117 0.103 0.000 1.088 126 I CA 1.377 62.747 61.300 0.116 0.000 1.357 126 I CB -1.190 36.932 38.000 0.203 0.000 1.051 126 I HN 0.172 nan 8.210 nan 0.000 0.409 127 T N 1.120 115.740 114.554 0.110 0.000 2.746 127 T HA -0.175 4.175 4.350 0.001 0.000 0.267 127 T C 1.972 176.821 174.700 0.248 0.000 1.039 127 T CA 1.217 63.439 62.100 0.204 0.000 1.142 127 T CB -0.119 68.821 68.868 0.119 0.000 0.866 127 T HN 0.130 nan 8.240 nan 0.000 0.444 128 M N 1.040 120.660 119.600 0.034 0.000 2.108 128 M HA 0.014 4.494 4.480 0.001 0.000 0.261 128 M C 2.671 179.051 176.300 0.133 0.000 1.066 128 M CA 1.471 56.730 55.300 -0.068 0.000 1.107 128 M CB -1.579 30.792 32.600 -0.382 0.000 1.356 128 M HN 0.404 nan 8.290 nan 0.000 0.406 129 G N -1.084 107.746 108.800 0.052 0.000 2.880 129 G HA2 -0.061 3.900 3.960 0.001 0.000 0.209 129 G HA3 -0.061 3.900 3.960 0.001 0.000 0.209 129 G C 1.546 176.437 174.900 -0.015 0.000 1.157 129 G CA -0.043 45.106 45.100 0.081 0.000 0.779 129 G HN 0.219 nan 8.290 nan 0.000 0.539 130 M N 1.270 120.838 119.600 -0.053 0.000 2.088 130 M HA -0.067 4.414 4.480 0.001 0.000 0.256 130 M C -0.466 175.665 176.300 -0.281 0.000 1.071 130 M CA 1.691 56.900 55.300 -0.152 0.000 1.097 130 M CB -1.196 31.293 32.600 -0.184 0.000 1.315 130 M HN 0.053 nan 8.290 nan 0.000 0.406 131 P HA -0.147 nan 4.420 nan 0.000 0.216 131 P C 0.998 178.334 177.300 0.060 0.000 1.150 131 P CA 1.417 64.300 63.100 -0.361 0.000 0.837 131 P CB -0.365 31.018 31.700 -0.529 0.000 0.786 132 Y N -0.227 120.155 120.300 0.136 0.000 2.200 132 Y HA -0.008 4.542 4.550 0.001 0.000 0.290 132 Y C 2.596 178.518 175.900 0.037 0.000 1.137 132 Y CA 0.528 58.694 58.100 0.110 0.000 1.163 132 Y CB -1.847 36.652 38.460 0.064 0.000 0.988 132 Y HN -0.104 nan 8.280 nan 0.000 0.518 133 A N -0.395 122.530 122.820 0.174 0.000 1.873 133 A HA -0.127 4.193 4.320 0.001 0.000 0.215 133 A C 2.500 180.128 177.584 0.073 0.000 1.186 133 A CA 1.788 53.881 52.037 0.092 0.000 0.616 133 A CB -1.273 17.771 19.000 0.074 0.000 0.823 133 A HN 0.281 nan 8.150 nan 0.000 0.442 134 V N -0.322 119.624 119.914 0.052 0.000 2.515 134 V HA -0.170 3.950 4.120 0.001 0.000 0.250 134 V C 2.582 178.737 176.094 0.101 0.000 1.058 134 V CA 2.760 65.089 62.300 0.049 0.000 1.064 134 V CB -0.720 31.099 31.823 -0.007 0.000 0.675 134 V HN 0.635 nan 8.190 nan 0.000 0.461 135 T N -0.492 114.161 114.554 0.165 0.000 2.777 135 T HA -0.197 4.154 4.350 0.001 0.000 0.266 135 T C 1.574 176.386 174.700 0.186 0.000 1.040 135 T CA 1.918 64.154 62.100 0.227 0.000 1.141 135 T CB -0.316 68.756 68.868 0.340 0.000 0.868 135 T HN 0.717 nan 8.240 nan 0.000 0.444 136 D N 0.848 121.327 120.400 0.132 0.000 2.117 136 D HA -0.015 4.626 4.640 0.001 0.000 0.198 136 D C 2.220 178.571 176.300 0.086 0.000 0.982 136 D CA 1.062 55.109 54.000 0.078 0.000 0.828 136 D CB -0.196 40.593 40.800 -0.018 0.000 0.967 136 D HN 0.331 nan 8.370 nan 0.000 0.464 137 A N 0.057 122.923 122.820 0.076 0.000 1.933 137 A HA -0.116 4.204 4.320 0.001 0.000 0.218 137 A C 2.420 180.050 177.584 0.077 0.000 1.175 137 A CA 2.011 54.087 52.037 0.065 0.000 0.628 137 A CB -0.934 18.098 19.000 0.053 0.000 0.814 137 A HN 0.347 nan 8.150 nan 0.000 0.444 138 V N -2.901 117.075 119.914 0.103 0.000 2.788 138 V HA 0.001 4.122 4.120 0.001 0.000 0.251 138 V C 2.151 178.358 176.094 0.188 0.000 1.068 138 V CA 1.516 63.889 62.300 0.122 0.000 1.090 138 V CB -0.600 31.298 31.823 0.125 0.000 0.710 138 V HN 0.311 nan 8.190 nan 0.000 0.467 139 L N 1.602 122.945 121.223 0.199 0.000 2.131 139 L HA 0.341 4.681 4.340 0.001 0.000 0.206 139 L C 2.643 179.644 176.870 0.218 0.000 1.087 139 L CA 1.929 56.925 54.840 0.260 0.000 0.767 139 L CB -1.037 41.168 42.059 0.244 0.000 0.917 139 L HN 0.266 nan 8.230 nan 0.000 0.441 140 A N 0.685 123.586 122.820 0.136 0.000 1.896 140 A HA -0.219 4.101 4.320 0.001 0.000 0.220 140 A C 0.129 177.744 177.584 0.051 0.000 1.206 140 A CA 2.469 54.561 52.037 0.091 0.000 0.647 140 A CB -2.251 16.785 19.000 0.060 0.000 0.828 140 A HN 0.463 nan 8.150 nan 0.000 0.455 141 P HA -0.121 nan 4.420 nan 0.000 0.222 141 P C 0.881 178.084 177.300 -0.160 0.000 1.147 141 P CA 1.174 64.203 63.100 -0.119 0.000 0.790 141 P CB -0.165 31.412 31.700 -0.205 0.000 0.780 142 H N -1.673 117.435 119.070 0.063 0.000 2.551 142 H HA 0.096 4.653 4.556 0.001 0.000 0.266 142 H C 0.729 176.102 175.328 0.075 0.000 0.964 142 H CA 0.323 56.410 56.048 0.064 0.000 1.180 142 H CB 0.161 29.962 29.762 0.065 0.000 1.408 142 H HN 0.109 nan 8.280 nan 0.000 0.563 143 I N 1.732 122.404 120.570 0.170 0.000 2.352 143 I HA 0.159 4.329 4.170 0.001 0.000 0.290 143 I C 1.332 177.521 176.117 0.120 0.000 1.036 143 I CA 0.006 61.395 61.300 0.147 0.000 1.336 143 I CB 0.856 38.942 38.000 0.143 0.000 1.407 143 I HN 0.043 nan 8.210 nan 0.000 0.497 144 G N 4.499 113.379 108.800 0.133 0.000 2.736 144 G HA2 0.626 4.586 3.960 0.001 0.000 0.229 144 G HA3 0.626 4.586 3.960 0.001 0.000 0.229 144 G C 0.137 175.117 174.900 0.133 0.000 1.380 144 G CA -0.462 44.717 45.100 0.131 0.000 1.040 144 G HN 0.694 nan 8.290 nan 0.000 0.568 145 G N -1.273 107.618 108.800 0.151 0.000 2.580 145 G HA2 0.466 4.426 3.960 0.001 0.000 0.278 145 G HA3 0.466 4.426 3.960 0.001 0.000 0.278 145 G C -0.199 174.791 174.900 0.150 0.000 1.212 145 G CA -0.411 44.773 45.100 0.141 0.000 0.939 145 G HN 0.557 nan 8.290 nan 0.000 0.513 146 E N -0.695 119.572 120.200 0.111 0.000 2.437 146 E HA 0.341 4.691 4.350 0.001 0.000 0.263 146 E C 0.580 177.209 176.600 0.048 0.000 1.030 146 E CA 0.233 56.670 56.400 0.062 0.000 0.934 146 E CB 0.753 30.491 29.700 0.063 0.000 0.943 146 E HN 0.556 nan 8.360 nan 0.000 0.444 154 P HA 0.375 nan 4.420 nan 0.000 0.269 154 P C -2.416 174.866 177.300 -0.030 0.000 1.215 154 P CA -0.508 62.574 63.100 -0.030 0.000 0.780 154 P CB -0.663 31.020 31.700 -0.028 0.000 0.898 155 P HA 0.134 nan 4.420 nan 0.000 0.274 155 P C 0.089 177.373 177.300 -0.027 0.000 1.231 155 P CA -0.231 62.847 63.100 -0.036 0.000 0.790 155 P CB 0.606 32.281 31.700 -0.043 0.000 0.951 156 A N 1.925 124.734 122.820 -0.019 0.000 2.014 156 A HA 0.065 4.386 4.320 0.001 0.000 0.218 156 A C 0.614 178.184 177.584 -0.023 0.000 1.163 156 A CA 1.343 53.372 52.037 -0.014 0.000 0.652 156 A CB -0.599 18.400 19.000 -0.001 0.000 0.808 156 A HN 0.510 nan 8.150 nan 0.000 0.449 157 L N -1.807 119.399 121.223 -0.028 0.000 2.482 157 L HA 0.561 4.901 4.340 0.001 0.000 0.263 157 L C -1.305 175.538 176.870 -0.046 0.000 0.957 157 L CA 0.072 54.889 54.840 -0.040 0.000 0.836 157 L CB 2.289 44.324 42.059 -0.041 0.000 1.324 157 L HN -0.086 nan 8.230 nan 0.000 0.406 158 T N 5.589 120.107 114.554 -0.060 0.000 2.809 158 T HA 0.555 4.906 4.350 0.001 0.000 0.284 158 T C -0.699 173.941 174.700 -0.099 0.000 0.992 158 T CA -0.231 61.828 62.100 -0.067 0.000 0.957 158 T CB 0.866 69.694 68.868 -0.067 0.000 0.942 158 T HN 0.469 nan 8.240 nan 0.000 0.439 159 L N 4.957 126.109 121.223 -0.118 0.000 2.280 159 L HA 0.529 4.869 4.340 0.001 0.000 0.287 159 L C -0.743 175.975 176.870 -0.254 0.000 1.023 159 L CA -0.932 53.757 54.840 -0.252 0.000 0.819 159 L CB 0.887 42.761 42.059 -0.308 0.000 1.212 159 L HN 0.447 nan 8.230 nan 0.000 0.420 160 I N 4.229 124.653 120.570 -0.243 0.000 2.339 160 I HA 0.343 4.513 4.170 0.001 0.000 0.290 160 I C -0.289 175.782 176.117 -0.077 0.000 0.994 160 I CA -0.286 60.972 61.300 -0.071 0.000 1.191 160 I CB 1.105 39.103 38.000 -0.004 0.000 1.343 160 I HN 0.274 nan 8.210 nan 0.000 0.458 161 F N 3.400 123.301 119.950 -0.081 0.000 2.450 161 F HA 0.305 4.832 4.527 0.001 0.000 0.332 161 F C 0.865 176.739 175.800 0.122 0.000 1.093 161 F CA -0.855 57.112 58.000 -0.054 0.000 1.003 161 F CB 1.048 39.969 39.000 -0.131 0.000 1.151 161 F HN 0.346 nan 8.300 nan 0.000 0.474 162 D N 4.395 124.980 120.400 0.309 0.000 2.422 162 D HA 0.293 4.933 4.640 0.001 0.000 0.227 162 D C -0.054 176.409 176.300 0.272 0.000 1.190 162 D CA 0.234 54.422 54.000 0.312 0.000 0.905 162 D CB -0.004 40.934 40.800 0.230 0.000 1.034 162 D HN 0.583 nan 8.370 nan 0.000 0.507 163 R N 1.231 121.875 120.500 0.240 0.000 3.379 163 R HA -0.177 4.164 4.340 0.001 0.000 0.456 163 R C -0.409 175.884 176.300 -0.011 0.000 0.806 163 R CA -0.037 56.113 56.100 0.083 0.000 1.389 163 R CB -0.649 29.600 30.300 -0.085 0.000 2.121 163 R HN 0.642 nan 8.270 nan 0.000 0.499 164 H N 2.236 121.178 119.070 -0.213 0.000 2.616 164 H HA 0.271 4.828 4.556 0.001 0.000 0.353 164 H C -1.913 173.157 175.328 -0.431 0.000 1.170 164 H CA -2.171 53.626 56.048 -0.419 0.000 1.212 164 H CB 2.082 31.533 29.762 -0.518 0.000 1.653 164 H HN 0.193 nan 8.280 nan 0.000 0.537 165 P HA -0.162 nan 4.420 nan 0.000 0.217 165 P C 1.657 178.966 177.300 0.015 0.000 1.148 165 P CA 1.966 64.920 63.100 -0.242 0.000 0.828 165 P CB -0.138 31.379 31.700 -0.304 0.000 0.783 166 I N -4.150 116.563 120.570 0.239 0.000 2.700 166 I HA -0.158 4.012 4.170 0.001 0.000 0.261 166 I C 1.951 178.134 176.117 0.110 0.000 1.219 166 I CA 1.372 62.759 61.300 0.145 0.000 1.463 166 I CB -1.009 37.041 38.000 0.083 0.000 1.092 166 I HN -0.178 nan 8.210 nan 0.000 0.452 167 A N 1.686 124.595 122.820 0.147 0.000 1.877 167 A HA 0.015 4.336 4.320 0.001 0.000 0.216 167 A C 2.520 180.279 177.584 0.292 0.000 1.186 167 A CA 1.981 54.193 52.037 0.291 0.000 0.620 167 A CB -0.861 18.328 19.000 0.315 0.000 0.822 167 A HN 0.595 nan 8.150 nan 0.000 0.443 168 A N -1.364 121.575 122.820 0.198 0.000 2.081 168 A HA 0.394 4.714 4.320 0.001 0.000 0.214 168 A C 1.776 179.296 177.584 -0.106 0.000 1.158 168 A CA 0.691 52.791 52.037 0.104 0.000 0.724 168 A CB -0.202 18.928 19.000 0.218 0.000 0.826 168 A HN 0.407 nan 8.150 nan 0.000 0.463 169 L N -1.263 119.938 121.223 -0.037 0.000 2.640 169 L HA 0.265 4.605 4.340 0.001 0.000 0.230 169 L C 1.535 178.431 176.870 0.044 0.000 1.123 169 L CA 0.119 54.923 54.840 -0.061 0.000 0.900 169 L CB 0.656 42.753 42.059 0.063 0.000 1.146 169 L HN 0.461 nan 8.230 nan 0.000 0.484 170 L N -2.989 118.250 121.223 0.027 0.000 2.437 170 L HA 0.135 4.475 4.340 0.001 0.000 0.188 170 L C 1.913 178.768 176.870 -0.025 0.000 1.123 170 L CA 0.953 55.810 54.840 0.030 0.000 0.981 170 L CB -0.305 41.751 42.059 -0.005 0.000 1.935 170 L HN -0.055 nan 8.230 nan 0.000 0.494 171 C N 0.034 119.273 119.300 -0.102 0.000 2.462 171 C HA -0.096 4.365 4.460 0.001 0.000 0.278 171 C C 2.510 177.348 174.990 -0.253 0.000 1.253 171 C CA 1.193 60.028 59.018 -0.304 0.000 1.713 171 C CB -1.148 26.217 27.740 -0.625 0.000 2.049 171 C HN 0.638 nan 8.230 nan 0.000 0.477 172 Y N 1.159 121.433 120.300 -0.044 0.000 2.242 172 Y HA -0.050 4.500 4.550 0.000 0.000 0.291 172 Y C -0.072 175.813 175.900 -0.025 0.000 1.137 172 Y CA 1.635 59.725 58.100 -0.016 0.000 1.181 172 Y CB -1.818 36.629 38.460 -0.022 0.000 0.989 172 Y HN 0.319 nan 8.280 nan 0.000 0.527 173 P HA -0.169 nan 4.420 nan 0.000 0.216 173 P C 1.402 178.779 177.300 0.127 0.000 1.153 173 P CA 2.248 65.421 63.100 0.120 0.000 0.848 173 P CB -0.086 31.720 31.700 0.176 0.000 0.787 174 A N -0.048 122.815 122.820 0.072 0.000 1.933 174 A HA -0.111 4.209 4.320 0.001 0.000 0.218 174 A C 2.283 179.888 177.584 0.035 0.000 1.175 174 A CA 2.030 54.102 52.037 0.059 0.000 0.628 174 A CB -1.575 17.407 19.000 -0.031 0.000 0.814 174 A HN 0.182 nan 8.150 nan 0.000 0.444 175 A N -0.454 122.332 122.820 -0.057 0.000 1.902 175 A HA -0.137 4.183 4.320 0.001 0.000 0.217 175 A C 2.194 179.758 177.584 -0.033 0.000 1.181 175 A CA 1.397 53.385 52.037 -0.081 0.000 0.623 175 A CB -0.418 18.484 19.000 -0.163 0.000 0.818 175 A HN 0.374 nan 8.150 nan 0.000 0.443 176 R N -1.525 118.983 120.500 0.013 0.000 2.115 176 R HA -0.128 4.212 4.340 0.001 0.000 0.230 176 R C 1.987 178.300 176.300 0.020 0.000 1.111 176 R CA 1.536 57.645 56.100 0.015 0.000 0.976 176 R CB -1.099 29.224 30.300 0.040 0.000 0.870 176 R HN 0.774 nan 8.270 nan 0.000 0.445 177 Y N 1.572 121.856 120.300 -0.026 0.000 2.128 177 Y HA -0.152 4.398 4.550 0.000 0.000 0.284 177 Y C 2.008 177.869 175.900 -0.064 0.000 1.154 177 Y CA 1.395 59.471 58.100 -0.038 0.000 1.149 177 Y CB -0.581 37.848 38.460 -0.051 0.000 0.976 177 Y HN -0.080 nan 8.280 nan 0.000 0.505 178 L N -0.123 120.889 121.223 -0.350 0.000 2.265 178 L HA -0.199 4.142 4.340 0.001 0.000 0.215 178 L C 1.826 178.523 176.870 -0.288 0.000 1.117 178 L CA 0.772 55.366 54.840 -0.411 0.000 0.782 178 L CB -0.397 41.543 42.059 -0.198 0.000 0.914 178 L HN 0.339 nan 8.230 nan 0.000 0.441 179 M N -0.770 118.713 119.600 -0.194 0.000 2.494 179 M HA 0.185 4.665 4.480 0.001 0.000 0.232 179 M C 1.521 177.742 176.300 -0.132 0.000 1.137 179 M CA 0.637 55.860 55.300 -0.129 0.000 1.012 179 M CB -0.517 32.038 32.600 -0.075 0.000 1.567 179 M HN 0.353 nan 8.290 nan 0.000 0.486 180 G N 1.013 109.697 108.800 -0.194 0.000 2.168 180 G HA2 -0.271 3.689 3.960 0.001 0.000 0.263 180 G HA3 -0.271 3.689 3.960 0.001 0.000 0.263 180 G C 0.688 175.548 174.900 -0.066 0.000 0.977 180 G CA 0.778 45.791 45.100 -0.145 0.000 0.659 180 G HN 0.582 nan 8.290 nan 0.000 0.533 181 S N -1.512 114.162 115.700 -0.043 0.000 2.602 181 S HA 0.707 5.177 4.470 0.001 0.000 0.240 181 S C 0.223 174.846 174.600 0.038 0.000 0.992 181 S CA 0.560 58.756 58.200 -0.006 0.000 0.971 181 S CB 0.444 63.633 63.200 -0.020 0.000 0.855 181 S HN 0.903 nan 8.310 nan 0.000 0.481 182 M N 2.366 122.014 119.600 0.079 0.000 2.365 182 M HA 0.367 4.847 4.480 0.001 0.000 0.287 182 M C -0.967 175.448 176.300 0.192 0.000 1.154 182 M CA -0.233 55.148 55.300 0.135 0.000 0.941 182 M CB 2.146 34.850 32.600 0.173 0.000 1.704 182 M HN 0.267 nan 8.290 nan 0.000 0.479 183 T N 1.113 115.746 114.554 0.133 0.000 2.899 183 T HA 0.447 4.797 4.350 0.001 0.000 0.295 183 T C -2.049 172.685 174.700 0.056 0.000 1.033 183 T CA -1.237 60.931 62.100 0.112 0.000 1.084 183 T CB 0.655 69.550 68.868 0.044 0.000 0.979 183 T HN 0.582 nan 8.240 nan 0.000 0.532 184 P HA -0.063 nan 4.420 nan 0.000 0.223 184 P C 1.100 178.287 177.300 -0.188 0.000 1.151 184 P CA 0.893 63.819 63.100 -0.288 0.000 0.787 184 P CB 0.177 31.553 31.700 -0.540 0.000 0.788 185 Q N 0.362 120.053 119.800 -0.182 0.000 2.167 185 Q HA -0.041 4.299 4.340 0.001 0.000 0.202 185 Q C 2.436 178.409 176.000 -0.045 0.000 0.970 185 Q CA 1.942 57.674 55.803 -0.118 0.000 0.855 185 Q CB -1.102 27.637 28.738 0.001 0.000 0.911 185 Q HN 0.228 nan 8.270 nan 0.000 0.438 186 A N -0.027 122.757 122.820 -0.060 0.000 1.897 186 A HA -0.099 4.221 4.320 0.001 0.000 0.215 186 A C 2.280 179.792 177.584 -0.121 0.000 1.181 186 A CA 1.158 53.107 52.037 -0.146 0.000 0.620 186 A CB -0.655 18.299 19.000 -0.077 0.000 0.821 186 A HN 0.214 nan 8.150 nan 0.000 0.443 187 V N 0.371 120.321 119.914 0.060 0.000 2.287 187 V HA -0.266 3.854 4.120 0.001 0.000 0.248 187 V C 2.502 178.655 176.094 0.099 0.000 1.053 187 V CA 1.974 64.394 62.300 0.200 0.000 1.027 187 V CB -0.775 31.174 31.823 0.210 0.000 0.646 187 V HN 0.571 nan 8.190 nan 0.000 0.447 188 L N -0.166 121.042 121.223 -0.025 0.000 2.275 188 L HA -0.087 4.253 4.340 0.001 0.000 0.215 188 L C 2.635 179.489 176.870 -0.027 0.000 1.119 188 L CA 1.129 55.912 54.840 -0.094 0.000 0.790 188 L CB -0.721 41.275 42.059 -0.104 0.000 0.919 188 L HN 0.377 nan 8.230 nan 0.000 0.443 189 A N -0.004 122.776 122.820 -0.066 0.000 1.897 189 A HA -0.162 4.158 4.320 0.001 0.000 0.215 189 A C 1.942 179.470 177.584 -0.093 0.000 1.181 189 A CA 1.187 53.152 52.037 -0.119 0.000 0.620 189 A CB -0.563 18.288 19.000 -0.249 0.000 0.821 189 A HN 0.257 nan 8.150 nan 0.000 0.443 190 F N -0.110 119.856 119.950 0.027 0.000 2.186 190 F HA -0.107 4.420 4.527 0.001 0.000 0.299 190 F C 2.468 178.277 175.800 0.016 0.000 1.090 190 F CA 0.990 59.009 58.000 0.032 0.000 1.307 190 F CB -0.866 38.161 39.000 0.045 0.000 1.019 190 F HN 0.017 nan 8.300 nan 0.000 0.489 191 V N 0.052 120.067 119.914 0.169 0.000 2.332 191 V HA -0.321 3.799 4.120 0.001 0.000 0.248 191 V C 2.591 178.713 176.094 0.047 0.000 1.055 191 V CA 1.838 64.175 62.300 0.061 0.000 1.038 191 V CB -1.351 30.436 31.823 -0.060 0.000 0.651 191 V HN 0.354 nan 8.190 nan 0.000 0.450 192 A N -0.794 122.049 122.820 0.038 0.000 2.125 192 A HA -0.084 4.236 4.320 0.001 0.000 0.219 192 A C 1.986 179.600 177.584 0.050 0.000 1.156 192 A CA 1.400 53.459 52.037 0.037 0.000 0.671 192 A CB -0.429 18.590 19.000 0.032 0.000 0.794 192 A HN 0.565 nan 8.150 nan 0.000 0.459 193 L N -0.384 120.887 121.223 0.080 0.000 2.607 193 L HA 0.276 4.616 4.340 0.001 0.000 0.228 193 L C -0.040 176.882 176.870 0.087 0.000 1.123 193 L CA -0.391 54.502 54.840 0.089 0.000 0.890 193 L CB -0.036 42.100 42.059 0.128 0.000 1.103 193 L HN 0.241 nan 8.230 nan 0.000 0.468 194 I N 2.046 122.663 120.570 0.080 0.000 2.668 194 I HA 0.025 4.196 4.170 0.001 0.000 0.285 194 I C -1.793 174.355 176.117 0.051 0.000 1.168 194 I CA -1.577 59.763 61.300 0.068 0.000 1.424 194 I CB 0.316 38.351 38.000 0.059 0.000 1.377 194 I HN -0.145 nan 8.210 nan 0.000 0.560 195 P HA 0.102 nan 4.420 nan 0.000 0.268 195 P C -2.442 174.879 177.300 0.035 0.000 1.208 195 P CA -0.915 62.203 63.100 0.031 0.000 0.777 195 P CB -0.203 31.504 31.700 0.011 0.000 0.875 196 P HA 0.007 nan 4.420 nan 0.000 0.264 196 P C -0.404 176.919 177.300 0.038 0.000 1.183 196 P CA 0.565 63.684 63.100 0.032 0.000 0.763 196 P CB -0.017 31.701 31.700 0.029 0.000 0.807 197 T N 4.571 119.145 114.554 0.033 0.000 2.752 197 T HA 0.230 4.580 4.350 0.001 0.000 0.295 197 T C 0.533 175.260 174.700 0.044 0.000 0.923 197 T CA -0.187 61.932 62.100 0.032 0.000 1.112 197 T CB -0.245 68.620 68.868 -0.006 0.000 0.884 197 T HN 0.154 nan 8.240 nan 0.000 0.525 198 L N 4.839 126.103 121.223 0.069 0.000 2.439 198 L HA 0.398 4.738 4.340 0.001 0.000 0.259 198 L C -1.936 174.997 176.870 0.105 0.000 1.129 198 L CA -2.533 52.358 54.840 0.086 0.000 0.803 198 L CB 0.101 42.221 42.059 0.103 0.000 1.161 198 L HN 0.306 nan 8.230 nan 0.000 0.462 199 P HA 0.059 nan 4.420 nan 0.000 0.267 199 P C 0.407 177.812 177.300 0.176 0.000 1.200 199 P CA 0.423 63.609 63.100 0.143 0.000 0.772 199 P CB 0.519 32.293 31.700 0.123 0.000 0.855 200 G N 1.146 110.086 108.800 0.234 0.000 2.176 200 G HA2 -0.215 3.746 3.960 0.001 0.000 0.252 200 G HA3 -0.215 3.746 3.960 0.001 0.000 0.252 200 G C 0.085 175.162 174.900 0.296 0.000 1.024 200 G CA -0.015 45.230 45.100 0.242 0.000 0.755 200 G HN 0.565 nan 8.290 nan 0.000 0.507 201 T N 1.943 116.680 114.554 0.305 0.000 2.997 201 T HA 0.325 4.675 4.350 0.001 0.000 0.311 201 T C 0.304 175.198 174.700 0.322 0.000 1.079 201 T CA -0.373 61.898 62.100 0.284 0.000 0.982 201 T CB 0.113 69.039 68.868 0.098 0.000 1.032 201 T HN 0.371 nan 8.240 nan 0.000 0.581 202 N N 3.908 122.859 118.700 0.417 0.000 2.419 202 N HA 0.378 5.118 4.740 0.001 0.000 0.264 202 N C -0.542 175.230 175.510 0.436 0.000 1.031 202 N CA -0.273 53.057 53.050 0.468 0.000 0.951 202 N CB 1.645 40.319 38.487 0.312 0.000 1.101 202 N HN 0.500 nan 8.380 nan 0.000 0.488 203 I N 1.838 122.642 120.570 0.390 0.000 2.406 203 I HA 0.265 4.435 4.170 0.001 0.000 0.290 203 I C -0.250 176.062 176.117 0.327 0.000 0.999 203 I CA -1.005 60.469 61.300 0.291 0.000 1.124 203 I CB 1.984 40.039 38.000 0.091 0.000 1.289 203 I HN -0.009 nan 8.210 nan 0.000 0.441 204 V N 7.346 127.428 119.914 0.281 0.000 2.370 204 V HA 0.432 4.553 4.120 0.001 0.000 0.279 204 V C 0.154 176.362 176.094 0.190 0.000 1.029 204 V CA -0.404 62.043 62.300 0.245 0.000 0.870 204 V CB 1.344 33.273 31.823 0.176 0.000 0.984 204 V HN 0.486 nan 8.190 nan 0.000 0.451 205 L N 3.716 125.038 121.223 0.165 0.000 2.322 205 L HA 0.823 5.163 4.340 0.001 0.000 0.269 205 L C 0.770 177.729 176.870 0.149 0.000 1.012 205 L CA -0.544 54.367 54.840 0.118 0.000 0.815 205 L CB 1.826 43.953 42.059 0.113 0.000 1.295 205 L HN 0.711 nan 8.230 nan 0.000 0.438 206 G N 0.194 109.084 108.800 0.151 0.000 2.434 206 G HA2 0.693 4.654 3.960 0.001 0.000 0.330 206 G HA3 0.693 4.654 3.960 0.001 0.000 0.330 206 G C -1.248 173.738 174.900 0.143 0.000 1.155 206 G CA -0.413 44.858 45.100 0.286 0.000 0.917 206 G HN 0.722 nan 8.290 nan 0.000 0.493 207 A N 0.237 123.156 122.820 0.165 0.000 2.356 207 A HA 0.801 5.122 4.320 0.001 0.000 0.310 207 A C -1.287 176.343 177.584 0.077 0.000 1.075 207 A CA -0.548 51.537 52.037 0.080 0.000 0.746 207 A CB 1.744 20.777 19.000 0.054 0.000 1.221 207 A HN 1.368 nan 8.150 nan 0.000 0.443 208 L N 3.151 124.388 121.223 0.023 0.000 2.705 208 L HA 0.547 4.887 4.340 0.001 0.000 0.260 208 L C -2.845 174.040 176.870 0.026 0.000 0.921 208 L CA -0.816 54.027 54.840 0.005 0.000 0.948 208 L CB 1.962 43.962 42.059 -0.099 0.000 1.427 208 L HN 0.488 nan 8.230 nan 0.000 0.432 209 P HA 0.134 nan 4.420 nan 0.000 0.266 209 P C 0.413 177.762 177.300 0.082 0.000 1.195 209 P CA 0.025 63.156 63.100 0.051 0.000 0.768 209 P CB 0.690 32.414 31.700 0.040 0.000 0.838 210 E N 1.505 121.753 120.200 0.079 0.000 2.070 210 E HA -0.296 4.054 4.350 0.001 0.000 0.197 210 E C 0.850 177.493 176.600 0.071 0.000 1.004 210 E CA 1.732 58.183 56.400 0.085 0.000 0.805 210 E CB -0.019 29.706 29.700 0.041 0.000 0.744 210 E HN 0.426 nan 8.360 nan 0.000 0.451 211 D N -0.258 120.171 120.400 0.048 0.000 2.117 211 D HA -0.138 4.502 4.640 0.001 0.000 0.197 211 D C 2.058 178.389 176.300 0.052 0.000 0.987 211 D CA 0.688 54.710 54.000 0.037 0.000 0.829 211 D CB -0.185 40.631 40.800 0.026 0.000 0.961 211 D HN 0.039 nan 8.370 nan 0.000 0.460 212 R N -0.036 120.501 120.500 0.063 0.000 2.081 212 R HA -0.101 4.239 4.340 0.001 0.000 0.235 212 R C 2.178 178.541 176.300 0.106 0.000 1.131 212 R CA 0.961 57.101 56.100 0.066 0.000 0.960 212 R CB -1.085 29.247 30.300 0.054 0.000 0.856 212 R HN 0.548 nan 8.270 nan 0.000 0.436 213 H N -0.054 119.011 119.070 -0.008 0.000 2.353 213 H HA -0.020 4.537 4.556 0.001 0.000 0.300 213 H C 2.147 177.458 175.328 -0.028 0.000 1.090 213 H CA 1.466 57.498 56.048 -0.028 0.000 1.327 213 H CB 0.065 29.803 29.762 -0.040 0.000 1.383 213 H HN 0.073 nan 8.280 nan 0.000 0.508 214 I N 0.875 121.478 120.570 0.055 0.000 2.208 214 I HA -0.291 3.879 4.170 0.001 0.000 0.245 214 I C 1.946 178.072 176.117 0.016 0.000 1.097 214 I CA 1.264 62.550 61.300 -0.023 0.000 1.363 214 I CB -0.246 37.741 38.000 -0.022 0.000 1.051 214 I HN 0.389 nan 8.210 nan 0.000 0.413 215 D N 0.684 121.107 120.400 0.038 0.000 2.097 215 D HA -0.146 4.494 4.640 0.001 0.000 0.195 215 D C 2.351 178.677 176.300 0.042 0.000 0.989 215 D CA 1.204 55.224 54.000 0.033 0.000 0.827 215 D CB -0.227 40.593 40.800 0.033 0.000 0.966 215 D HN 0.318 nan 8.370 nan 0.000 0.456 216 R N 0.053 120.592 120.500 0.065 0.000 2.092 216 R HA -0.087 4.254 4.340 0.001 0.000 0.231 216 R C 2.326 178.668 176.300 0.071 0.000 1.119 216 R CA 0.348 56.487 56.100 0.065 0.000 0.970 216 R CB -0.454 29.885 30.300 0.066 0.000 0.864 216 R HN 0.132 nan 8.270 nan 0.000 0.440 217 L N 1.072 122.346 121.223 0.084 0.000 2.042 217 L HA -0.154 4.186 4.340 0.001 0.000 0.210 217 L C 2.253 179.143 176.870 0.034 0.000 1.076 217 L CA 2.029 56.902 54.840 0.055 0.000 0.749 217 L CB -0.687 41.354 42.059 -0.029 0.000 0.893 217 L HN 0.128 nan 8.230 nan 0.000 0.432 218 A N -1.193 121.638 122.820 0.018 0.000 1.978 218 A HA -0.228 4.092 4.320 0.001 0.000 0.220 218 A C 2.272 179.863 177.584 0.012 0.000 1.170 218 A CA 1.985 54.026 52.037 0.007 0.000 0.636 218 A CB -0.441 18.562 19.000 0.005 0.000 0.810 218 A HN 0.455 nan 8.150 nan 0.000 0.448 219 K N -0.783 119.631 120.400 0.023 0.000 2.211 219 K HA 0.111 4.432 4.320 0.001 0.000 0.201 219 K C 1.413 178.031 176.600 0.031 0.000 1.052 219 K CA 0.536 56.837 56.287 0.024 0.000 0.973 219 K CB 0.173 32.690 32.500 0.028 0.000 0.766 219 K HN 0.184 nan 8.250 nan 0.000 0.466 220 R N 1.471 121.998 120.500 0.045 0.000 2.449 220 R HA 0.125 4.465 4.340 0.001 0.000 0.262 220 R C -0.394 175.943 176.300 0.061 0.000 1.006 220 R CA 0.046 56.182 56.100 0.060 0.000 1.104 220 R CB -0.082 30.266 30.300 0.079 0.000 1.206 220 R HN 0.377 nan 8.270 nan 0.000 0.538 221 Q N 1.563 121.379 119.800 0.027 0.000 2.274 221 Q HA 0.051 4.392 4.340 0.001 0.000 0.280 221 Q C 0.164 176.160 176.000 -0.007 0.000 1.047 221 Q CA 0.371 56.167 55.803 -0.011 0.000 0.907 221 Q CB 0.824 29.531 28.738 -0.053 0.000 1.171 221 Q HN -0.155 nan 8.270 nan 0.000 0.381 222 R N 2.686 123.176 120.500 -0.016 0.000 2.577 222 R HA 0.334 4.675 4.340 0.001 0.000 0.269 222 R C -2.292 174.001 176.300 -0.011 0.000 1.084 222 R CA -2.458 53.655 56.100 0.022 0.000 1.163 222 R CB -0.741 29.600 30.300 0.068 0.000 1.100 222 R HN 0.414 nan 8.270 nan 0.000 0.547 223 P HA 0.065 nan 4.420 nan 0.000 0.262 223 P C 0.534 177.833 177.300 -0.001 0.000 1.199 223 P CA 0.987 64.092 63.100 0.010 0.000 0.763 223 P CB 0.378 32.098 31.700 0.033 0.000 0.790 224 G N 2.050 110.832 108.800 -0.030 0.000 2.195 224 G HA2 -0.260 3.700 3.960 0.001 0.000 0.246 224 G HA3 -0.260 3.700 3.960 0.001 0.000 0.246 224 G C 0.251 175.095 174.900 -0.093 0.000 0.984 224 G CA -0.106 44.979 45.100 -0.026 0.000 0.633 224 G HN 0.602 nan 8.290 nan 0.000 0.525 225 E N 0.746 120.810 120.200 -0.228 0.000 2.383 225 E HA 0.521 4.871 4.350 0.001 0.000 0.264 225 E C 0.430 176.704 176.600 -0.542 0.000 1.050 225 E CA -0.487 55.518 56.400 -0.659 0.000 0.896 225 E CB 0.350 29.694 29.700 -0.594 0.000 0.982 225 E HN 0.424 nan 8.360 nan 0.000 0.424 226 R N 3.113 123.167 120.500 -0.742 0.000 2.562 226 R HA 0.279 4.619 4.340 0.001 0.000 0.298 226 R C -0.897 175.276 176.300 -0.212 0.000 0.961 226 R CA -1.166 54.769 56.100 -0.275 0.000 0.881 226 R CB 1.110 31.380 30.300 -0.050 0.000 1.159 226 R HN 0.424 nan 8.270 nan 0.000 0.450 227 L N 3.262 124.426 121.223 -0.098 0.000 2.565 227 L HA 0.062 4.402 4.340 0.001 0.000 0.275 227 L C -0.525 176.369 176.870 0.041 0.000 1.137 227 L CA 0.736 55.558 54.840 -0.030 0.000 0.915 227 L CB -0.112 41.932 42.059 -0.025 0.000 1.232 227 L HN 0.482 nan 8.230 nan 0.000 0.473 228 D N 4.422 124.885 120.400 0.104 0.000 2.462 228 D HA 0.174 4.814 4.640 0.001 0.000 0.245 228 D C 0.844 177.197 176.300 0.088 0.000 1.122 228 D CA -0.346 53.735 54.000 0.135 0.000 0.864 228 D CB 0.977 41.923 40.800 0.244 0.000 1.098 228 D HN 0.518 nan 8.370 nan 0.000 0.541 229 L N 2.535 123.781 121.223 0.038 0.000 2.217 229 L HA 0.006 4.346 4.340 0.001 0.000 0.211 229 L C 2.385 179.254 176.870 -0.002 0.000 1.107 229 L CA 0.826 55.665 54.840 -0.001 0.000 0.783 229 L CB -0.230 41.822 42.059 -0.011 0.000 0.919 229 L HN 0.400 nan 8.230 nan 0.000 0.442 230 A N 0.063 122.892 122.820 0.015 0.000 1.898 230 A HA -0.248 4.073 4.320 0.001 0.000 0.216 230 A C 2.247 179.836 177.584 0.007 0.000 1.181 230 A CA 1.832 53.869 52.037 0.001 0.000 0.620 230 A CB -0.407 18.592 19.000 -0.001 0.000 0.819 230 A HN 0.348 nan 8.150 nan 0.000 0.442 231 M N -0.662 118.968 119.600 0.050 0.000 2.175 231 M HA -0.018 4.462 4.480 0.001 0.000 0.264 231 M C 1.793 178.133 176.300 0.067 0.000 1.063 231 M CA 1.461 56.809 55.300 0.080 0.000 1.119 231 M CB -0.588 32.113 32.600 0.169 0.000 1.377 231 M HN 0.328 nan 8.290 nan 0.000 0.415 232 L N 0.436 121.674 121.223 0.024 0.000 2.046 232 L HA -0.005 4.336 4.340 0.001 0.000 0.208 232 L C 2.264 179.080 176.870 -0.090 0.000 1.077 232 L CA 2.229 57.005 54.840 -0.107 0.000 0.747 232 L CB -1.225 40.707 42.059 -0.212 0.000 0.896 232 L HN 0.331 nan 8.230 nan 0.000 0.432 233 A N -0.564 122.223 122.820 -0.055 0.000 1.898 233 A HA -0.018 4.303 4.320 0.001 0.000 0.216 233 A C 2.447 180.011 177.584 -0.032 0.000 1.181 233 A CA 1.588 53.602 52.037 -0.039 0.000 0.620 233 A CB -1.109 17.870 19.000 -0.035 0.000 0.819 233 A HN 0.570 nan 8.150 nan 0.000 0.442 234 A N -0.417 122.381 122.820 -0.035 0.000 1.902 234 A HA -0.069 4.251 4.320 0.001 0.000 0.217 234 A C 2.077 179.627 177.584 -0.056 0.000 1.181 234 A CA 1.731 53.737 52.037 -0.051 0.000 0.623 234 A CB -0.520 18.447 19.000 -0.056 0.000 0.818 234 A HN 0.528 nan 8.150 nan 0.000 0.443 235 I N -0.479 120.068 120.570 -0.038 0.000 2.439 235 I HA -0.105 4.065 4.170 0.001 0.000 0.251 235 I C 2.371 178.537 176.117 0.082 0.000 1.139 235 I CA 1.100 62.376 61.300 -0.039 0.000 1.438 235 I CB -0.328 37.655 38.000 -0.029 0.000 1.085 235 I HN 0.227 nan 8.210 nan 0.000 0.427 236 R N -0.292 120.245 120.500 0.063 0.000 2.075 236 R HA -0.145 4.196 4.340 0.001 0.000 0.232 236 R C 2.476 178.821 176.300 0.074 0.000 1.126 236 R CA 1.452 57.615 56.100 0.105 0.000 0.963 236 R CB -0.421 29.928 30.300 0.081 0.000 0.858 236 R HN 0.308 nan 8.270 nan 0.000 0.435 237 R N 0.664 121.174 120.500 0.016 0.000 2.073 237 R HA -0.124 4.216 4.340 0.001 0.000 0.234 237 R C 2.053 178.331 176.300 -0.036 0.000 1.134 237 R CA 1.515 57.607 56.100 -0.013 0.000 0.952 237 R CB -0.233 30.043 30.300 -0.040 0.000 0.850 237 R HN 0.055 nan 8.270 nan 0.000 0.433 238 V N 0.287 120.153 119.914 -0.080 0.000 2.287 238 V HA -0.267 3.854 4.120 0.001 0.000 0.248 238 V C 1.939 177.917 176.094 -0.193 0.000 1.053 238 V CA 1.814 64.008 62.300 -0.176 0.000 1.027 238 V CB -0.630 31.023 31.823 -0.283 0.000 0.646 238 V HN 0.364 nan 8.190 nan 0.000 0.447 239 Y N 1.088 121.353 120.300 -0.059 0.000 2.293 239 Y HA -0.020 4.530 4.550 0.001 0.000 0.291 239 Y C 2.451 178.341 175.900 -0.018 0.000 1.137 239 Y CA 1.299 59.380 58.100 -0.032 0.000 1.202 239 Y CB -0.928 37.525 38.460 -0.011 0.000 0.990 239 Y HN 0.263 nan 8.280 nan 0.000 0.537 240 G N -0.263 108.605 108.800 0.113 0.000 2.404 240 G HA2 -0.200 3.760 3.960 0.001 0.000 0.215 240 G HA3 -0.200 3.760 3.960 0.001 0.000 0.215 240 G C 1.651 176.566 174.900 0.025 0.000 1.174 240 G CA 0.851 45.991 45.100 0.067 0.000 0.780 240 G HN 0.344 nan 8.290 nan 0.000 0.537 241 L N -0.169 121.044 121.223 -0.017 0.000 2.083 241 L HA -0.032 4.309 4.340 0.001 0.000 0.209 241 L C 2.683 179.519 176.870 -0.057 0.000 1.083 241 L CA 0.482 55.294 54.840 -0.048 0.000 0.752 241 L CB -0.418 41.587 42.059 -0.090 0.000 0.899 241 L HN 0.246 nan 8.230 nan 0.000 0.433 242 L N 0.364 121.548 121.223 -0.066 0.000 2.017 242 L HA -0.169 4.172 4.340 0.001 0.000 0.208 242 L C 2.644 179.509 176.870 -0.009 0.000 1.073 242 L CA 2.121 56.920 54.840 -0.067 0.000 0.745 242 L CB -0.744 41.264 42.059 -0.085 0.000 0.894 242 L HN 0.131 nan 8.230 nan 0.000 0.432 243 A N -0.335 122.505 122.820 0.033 0.000 1.902 243 A HA -0.219 4.101 4.320 0.001 0.000 0.217 243 A C 2.067 179.674 177.584 0.038 0.000 1.181 243 A CA 1.883 53.944 52.037 0.039 0.000 0.623 243 A CB -0.859 18.174 19.000 0.055 0.000 0.818 243 A HN 0.630 nan 8.150 nan 0.000 0.443 244 N N -0.116 118.609 118.700 0.041 0.000 2.166 244 N HA -0.098 4.642 4.740 0.001 0.000 0.186 244 N C 1.706 177.278 175.510 0.104 0.000 1.019 244 N CA 1.898 54.988 53.050 0.066 0.000 0.856 244 N CB -0.928 37.590 38.487 0.051 0.000 0.993 244 N HN 0.509 nan 8.380 nan 0.000 0.426 245 T N 0.896 115.483 114.554 0.055 0.000 2.746 245 T HA -0.048 4.302 4.350 0.001 0.000 0.267 245 T C 2.175 176.977 174.700 0.170 0.000 1.039 245 T CA 0.864 63.019 62.100 0.090 0.000 1.142 245 T CB -0.386 68.433 68.868 -0.081 0.000 0.866 245 T HN -0.026 nan 8.240 nan 0.000 0.444 246 V N 1.590 121.552 119.914 0.081 0.000 2.287 246 V HA -0.208 3.913 4.120 0.001 0.000 0.248 246 V C 2.660 178.808 176.094 0.091 0.000 1.053 246 V CA 1.678 64.016 62.300 0.063 0.000 1.027 246 V CB -0.577 31.245 31.823 -0.001 0.000 0.646 246 V HN 0.402 nan 8.190 nan 0.000 0.447 247 R N -1.189 119.369 120.500 0.095 0.000 2.073 247 R HA -0.195 4.145 4.340 0.001 0.000 0.234 247 R C 2.342 178.727 176.300 0.143 0.000 1.134 247 R CA 2.029 58.184 56.100 0.092 0.000 0.952 247 R CB -0.651 29.697 30.300 0.081 0.000 0.850 247 R HN 0.633 nan 8.270 nan 0.000 0.433 248 Y N 1.920 122.267 120.300 0.080 0.000 2.081 248 Y HA -0.277 4.274 4.550 0.001 0.000 0.280 248 Y C 1.961 177.930 175.900 0.114 0.000 1.163 248 Y CA 1.745 59.911 58.100 0.110 0.000 1.135 248 Y CB -0.359 38.204 38.460 0.171 0.000 0.970 248 Y HN -0.048 nan 8.280 nan 0.000 0.498 249 L N -0.069 121.287 121.223 0.221 0.000 2.056 249 L HA -0.236 4.104 4.340 0.001 0.000 0.207 249 L C 2.571 179.447 176.870 0.010 0.000 1.078 249 L CA 1.568 56.471 54.840 0.104 0.000 0.749 249 L CB -0.723 41.471 42.059 0.225 0.000 0.901 249 L HN 0.287 nan 8.230 nan 0.000 0.433 250 Q N -0.791 119.026 119.800 0.028 0.000 2.170 250 Q HA -0.174 4.166 4.340 0.001 0.000 0.203 250 Q C 2.024 178.015 176.000 -0.016 0.000 0.976 250 Q CA 1.328 57.136 55.803 0.007 0.000 0.858 250 Q CB -0.184 28.563 28.738 0.014 0.000 0.907 250 Q HN 0.561 nan 8.270 nan 0.000 0.433 251 C N -0.031 119.247 119.300 -0.037 0.000 2.578 251 C HA 0.268 4.729 4.460 0.001 0.000 0.285 251 C C 1.466 176.394 174.990 -0.104 0.000 1.297 251 C CA 0.366 59.351 59.018 -0.054 0.000 1.690 251 C CB -0.941 26.776 27.740 -0.038 0.000 1.773 251 C HN 0.787 nan 8.230 nan 0.000 0.594 252 G N 0.400 109.124 108.800 -0.126 0.000 2.157 252 G HA2 -0.104 3.856 3.960 0.001 0.000 0.239 252 G HA3 -0.104 3.856 3.960 0.001 0.000 0.239 252 G C 0.367 175.115 174.900 -0.254 0.000 0.982 252 G CA -0.073 44.940 45.100 -0.145 0.000 0.650 252 G HN 0.804 nan 8.290 nan 0.000 0.527 253 G N 0.007 108.502 108.800 -0.508 0.000 2.380 253 G HA2 0.484 4.445 3.960 0.001 0.000 0.242 253 G HA3 0.484 4.445 3.960 0.001 0.000 0.242 253 G C 0.296 174.944 174.900 -0.420 0.000 1.298 253 G CA 1.074 45.631 45.100 -0.906 0.000 0.878 253 G HN 1.374 nan 8.290 nan 0.000 0.542 254 S N 3.097 118.685 115.700 -0.188 0.000 2.594 254 S HA 0.276 4.746 4.470 0.001 0.000 0.322 254 S C 1.099 175.699 174.600 0.000 0.000 1.085 254 S CA -0.870 57.279 58.200 -0.085 0.000 1.116 254 S CB 0.191 63.305 63.200 -0.144 0.000 0.979 254 S HN 0.767 nan 8.310 nan 0.000 0.465 255 W N 6.154 127.387 121.300 -0.111 0.000 2.342 255 W HA -0.155 4.505 4.660 0.000 0.000 0.297 255 W C 1.014 177.481 176.519 -0.087 0.000 1.213 255 W CA 0.697 57.862 57.345 -0.300 0.000 1.251 255 W CB -0.556 28.192 29.460 -1.186 0.000 1.136 255 W HN 0.659 nan 8.180 nan 0.000 0.526 256 R N 0.848 120.693 120.500 -1.092 0.000 2.115 256 R HA -0.143 4.197 4.340 0.001 0.000 0.230 256 R C 2.343 178.441 176.300 -0.336 0.000 1.111 256 R CA 1.921 57.401 56.100 -1.034 0.000 0.976 256 R CB -0.477 29.146 30.300 -1.128 0.000 0.870 256 R HN 0.311 nan 8.270 nan 0.000 0.445 257 E N 0.443 120.507 120.200 -0.226 0.000 2.152 257 E HA -0.149 4.202 4.350 0.001 0.000 0.192 257 E C 0.607 177.210 176.600 0.005 0.000 0.983 257 E CA 1.093 57.438 56.400 -0.093 0.000 0.818 257 E CB 0.276 29.922 29.700 -0.091 0.000 0.758 257 E HN 0.220 nan 8.360 nan 0.000 0.467 258 D N -0.418 120.023 120.400 0.069 0.000 2.360 258 D HA -0.073 4.568 4.640 0.001 0.000 0.210 258 D C 1.124 177.515 176.300 0.153 0.000 1.047 258 D CA -0.121 53.936 54.000 0.095 0.000 0.854 258 D CB -0.381 40.494 40.800 0.124 0.000 0.936 258 D HN 0.363 nan 8.370 nan 0.000 0.514 259 W N 2.186 123.510 121.300 0.040 0.000 2.308 259 W HA -0.208 4.453 4.660 0.001 0.000 0.301 259 W C 1.766 178.327 176.519 0.071 0.000 1.220 259 W CA 1.859 59.271 57.345 0.112 0.000 1.240 259 W CB -0.258 29.309 29.460 0.178 0.000 1.142 259 W HN 0.054 nan 8.180 nan 0.000 0.521 260 G N 0.226 109.112 108.800 0.142 0.000 2.448 260 G HA2 -0.305 3.656 3.960 0.001 0.000 0.219 260 G HA3 -0.305 3.656 3.960 0.001 0.000 0.219 260 G C 1.373 176.251 174.900 -0.037 0.000 1.127 260 G CA 0.768 45.890 45.100 0.036 0.000 0.766 260 G HN 0.433 nan 8.290 nan 0.000 0.552 261 Q N -0.408 119.373 119.800 -0.032 0.000 2.291 261 Q HA 0.121 4.461 4.340 0.001 0.000 0.205 261 Q C 2.379 178.376 176.000 -0.005 0.000 0.970 261 Q CA 0.385 56.183 55.803 -0.009 0.000 0.876 261 Q CB -0.152 28.548 28.738 -0.064 0.000 0.935 261 Q HN 0.463 nan 8.270 nan 0.000 0.455 262 L N -0.632 120.504 121.223 -0.144 0.000 2.291 262 L HA -0.104 4.236 4.340 0.001 0.000 0.214 262 L C 1.803 178.566 176.870 -0.178 0.000 1.120 262 L CA 0.693 55.410 54.840 -0.204 0.000 0.799 262 L CB 0.051 41.813 42.059 -0.494 0.000 0.925 262 L HN 0.113 nan 8.230 nan 0.000 0.446 263 S N -0.962 114.643 115.700 -0.160 0.000 3.148 263 S HA 0.110 4.581 4.470 0.001 0.000 0.246 263 S C 1.641 176.212 174.600 -0.048 0.000 1.041 263 S CA 0.382 58.522 58.200 -0.101 0.000 0.813 263 S CB 0.150 63.290 63.200 -0.099 0.000 0.813 263 S HN 0.369 nan 8.310 nan 0.000 0.546 264 G N 2.442 111.223 108.800 -0.033 0.000 3.186 264 G HA2 0.300 4.260 3.960 0.001 0.000 0.214 264 G HA3 0.300 4.260 3.960 0.001 0.000 0.214 264 G C 0.262 175.163 174.900 0.002 0.000 1.222 264 G CA 0.566 45.660 45.100 -0.009 0.000 0.921 264 G HN 0.394 nan 8.290 nan 0.000 0.504 280 P HA 0.281 nan 4.420 nan 0.000 0.260 280 P C -0.267 177.054 177.300 0.035 0.000 1.172 280 P CA 0.589 63.704 63.100 0.025 0.000 0.760 280 P CB 0.194 31.910 31.700 0.026 0.000 0.773 281 R N 2.127 122.664 120.500 0.062 0.000 2.733 281 R HA 0.673 5.013 4.340 0.001 0.000 0.272 281 R C -3.064 173.340 176.300 0.173 0.000 1.029 281 R CA -2.127 54.035 56.100 0.104 0.000 0.888 281 R CB -0.398 29.941 30.300 0.064 0.000 1.251 281 R HN 0.065 nan 8.270 nan 0.000 0.464 282 P HA 0.003 nan 4.420 nan 0.000 0.269 282 P C -0.904 176.568 177.300 0.287 0.000 1.215 282 P CA -0.166 63.071 63.100 0.228 0.000 0.780 282 P CB 0.329 32.151 31.700 0.202 0.000 0.898 283 H N 2.115 121.257 119.070 0.119 0.000 2.707 283 H HA 0.069 4.625 4.556 0.001 0.000 0.359 283 H C 1.263 176.605 175.328 0.024 0.000 1.113 283 H CA 0.055 56.160 56.048 0.095 0.000 1.422 283 H CB 0.745 30.534 29.762 0.045 0.000 1.443 283 H HN 0.443 nan 8.280 nan 0.000 0.591 284 I N 3.488 123.977 120.570 -0.135 0.000 2.423 284 I HA -0.184 3.987 4.170 0.001 0.000 0.254 284 I C 2.048 178.203 176.117 0.064 0.000 1.151 284 I CA 1.606 62.809 61.300 -0.160 0.000 1.421 284 I CB -0.361 37.554 38.000 -0.141 0.000 1.079 284 I HN 0.785 nan 8.210 nan 0.000 0.431 285 G N -0.251 108.777 108.800 0.380 0.000 2.498 285 G HA2 -0.192 3.768 3.960 0.001 0.000 0.219 285 G HA3 -0.192 3.768 3.960 0.001 0.000 0.219 285 G C 0.884 175.821 174.900 0.062 0.000 1.119 285 G CA 0.688 45.901 45.100 0.187 0.000 0.766 285 G HN 0.414 nan 8.290 nan 0.000 0.552 286 D N 0.239 120.688 120.400 0.080 0.000 2.463 286 D HA 0.135 4.776 4.640 0.001 0.000 0.224 286 D C 1.022 177.321 176.300 -0.003 0.000 1.174 286 D CA 0.267 54.282 54.000 0.026 0.000 0.829 286 D CB 0.582 41.410 40.800 0.048 0.000 0.993 286 D HN 0.403 nan 8.370 nan 0.000 0.497 287 T N -3.525 111.010 114.554 -0.031 0.000 2.888 287 T HA 0.410 4.761 4.350 0.001 0.000 0.288 287 T C 1.359 175.991 174.700 -0.113 0.000 1.063 287 T CA -0.707 61.346 62.100 -0.077 0.000 1.010 287 T CB 1.169 69.966 68.868 -0.118 0.000 1.214 287 T HN -0.162 nan 8.240 nan 0.000 0.533 288 L N -0.346 120.742 121.223 -0.225 0.000 2.265 288 L HA 0.033 4.373 4.340 0.001 0.000 0.215 288 L C 2.116 178.880 176.870 -0.177 0.000 1.117 288 L CA 1.094 55.788 54.840 -0.245 0.000 0.782 288 L CB -0.709 41.186 42.059 -0.272 0.000 0.914 288 L HN 0.591 nan 8.230 nan 0.000 0.441 289 F N -0.575 119.407 119.950 0.053 0.000 2.216 289 F HA -0.237 4.291 4.527 0.000 0.000 0.300 289 F C 2.787 178.650 175.800 0.106 0.000 1.085 289 F CA 1.627 59.726 58.000 0.166 0.000 1.326 289 F CB -1.199 37.881 39.000 0.132 0.000 1.027 289 F HN -0.005 nan 8.300 nan 0.000 0.497 290 T N 0.125 114.737 114.554 0.097 0.000 2.881 290 T HA -0.125 4.226 4.350 0.001 0.000 0.270 290 T C 2.028 176.649 174.700 -0.132 0.000 1.068 290 T CA 1.015 63.090 62.100 -0.043 0.000 1.131 290 T CB -0.330 68.503 68.868 -0.059 0.000 0.871 290 T HN 0.200 nan 8.240 nan 0.000 0.479 291 L N -0.501 120.549 121.223 -0.288 0.000 2.275 291 L HA 0.065 4.405 4.340 0.001 0.000 0.215 291 L C 1.385 177.855 176.870 -0.668 0.000 1.119 291 L CA 0.879 55.415 54.840 -0.507 0.000 0.790 291 L CB -0.416 41.157 42.059 -0.809 0.000 0.919 291 L HN 0.277 nan 8.230 nan 0.000 0.443 292 F N -0.584 119.360 119.950 -0.009 0.000 2.664 292 F HA 0.119 4.646 4.527 0.000 0.000 0.301 292 F C 1.942 177.869 175.800 0.212 0.000 1.126 292 F CA -0.055 57.949 58.000 0.007 0.000 1.373 292 F CB -0.466 38.529 39.000 -0.007 0.000 1.042 292 F HN -0.065 nan 8.300 nan 0.000 0.535 293 R N 1.170 121.778 120.500 0.180 0.000 2.423 293 R HA 0.406 4.747 4.340 0.001 0.000 0.248 293 R C 0.416 176.770 176.300 0.091 0.000 1.019 293 R CA -0.140 56.039 56.100 0.132 0.000 1.119 293 R CB -0.375 29.813 30.300 -0.187 0.000 1.176 293 R HN 0.114 nan 8.270 nan 0.000 0.526 294 A N 1.721 124.581 122.820 0.065 0.000 2.488 294 A HA 0.190 4.510 4.320 0.001 0.000 0.249 294 A C -1.477 176.140 177.584 0.055 0.000 1.083 294 A CA -1.256 50.806 52.037 0.042 0.000 0.768 294 A CB 0.341 19.299 19.000 -0.069 0.000 1.017 294 A HN 0.300 nan 8.150 nan 0.000 0.496 295 P HA -0.186 nan 4.420 nan 0.000 0.219 295 P C 0.620 177.962 177.300 0.071 0.000 1.146 295 P CA 1.374 64.514 63.100 0.067 0.000 0.808 295 P CB 0.224 31.957 31.700 0.056 0.000 0.779 296 E N -0.004 120.223 120.200 0.045 0.000 2.265 296 E HA -0.089 4.262 4.350 0.001 0.000 0.196 296 E C 1.891 178.513 176.600 0.037 0.000 0.996 296 E CA 0.851 57.273 56.400 0.036 0.000 0.832 296 E CB -0.738 28.956 29.700 -0.010 0.000 0.756 296 E HN 0.341 nan 8.360 nan 0.000 0.491 297 L N 0.125 121.327 121.223 -0.035 0.000 2.592 297 L HA 0.199 4.539 4.340 0.001 0.000 0.227 297 L C 0.197 177.242 176.870 0.291 0.000 1.127 297 L CA -0.143 54.664 54.840 -0.054 0.000 0.884 297 L CB -0.074 41.791 42.059 -0.323 0.000 1.065 297 L HN 0.025 nan 8.230 nan 0.000 0.457 298 L N -0.129 121.205 121.223 0.185 0.000 2.331 298 L HA 0.649 4.990 4.340 0.001 0.000 0.275 298 L C 0.489 177.303 176.870 -0.094 0.000 1.022 298 L CA -0.626 54.233 54.840 0.031 0.000 0.812 298 L CB 1.484 43.584 42.059 0.069 0.000 1.257 298 L HN -0.084 nan 8.230 nan 0.000 0.435 299 A N 2.911 125.440 122.820 -0.486 0.000 2.296 299 A HA 0.424 4.744 4.320 0.001 0.000 0.264 299 A C -1.692 175.836 177.584 -0.094 0.000 1.097 299 A CA -1.078 50.701 52.037 -0.429 0.000 0.811 299 A CB -0.207 18.431 19.000 -0.603 0.000 1.072 299 A HN 0.650 nan 8.150 nan 0.000 0.495 300 P HA -0.158 nan 4.420 nan 0.000 0.217 300 P C 0.690 177.988 177.300 -0.002 0.000 1.148 300 P CA 1.707 64.817 63.100 0.017 0.000 0.828 300 P CB -0.040 31.680 31.700 0.034 0.000 0.783 301 N N -1.549 117.135 118.700 -0.026 0.000 2.383 301 N HA 0.073 4.814 4.740 0.001 0.000 0.192 301 N C 1.227 176.731 175.510 -0.011 0.000 1.141 301 N CA 0.798 53.838 53.050 -0.017 0.000 0.851 301 N CB -0.851 37.623 38.487 -0.022 0.000 0.976 301 N HN 0.181 nan 8.380 nan 0.000 0.465 302 G N -0.634 108.156 108.800 -0.017 0.000 2.217 302 G HA2 -0.255 3.705 3.960 0.001 0.000 0.246 302 G HA3 -0.255 3.705 3.960 0.001 0.000 0.246 302 G C -0.565 174.359 174.900 0.040 0.000 0.990 302 G CA 0.171 45.284 45.100 0.021 0.000 0.627 302 G HN 0.459 nan 8.290 nan 0.000 0.522 303 D N 0.381 120.758 120.400 -0.038 0.000 2.372 303 D HA 0.417 5.057 4.640 0.001 0.000 0.243 303 D C 0.667 176.888 176.300 -0.131 0.000 1.121 303 D CA -0.316 53.651 54.000 -0.056 0.000 0.898 303 D CB 1.420 42.144 40.800 -0.127 0.000 1.202 303 D HN 0.255 nan 8.370 nan 0.000 0.428 304 L N 2.977 124.148 121.223 -0.086 0.000 2.380 304 L HA 0.124 4.464 4.340 0.001 0.000 0.273 304 L C -0.662 176.116 176.870 -0.153 0.000 1.138 304 L CA -0.198 54.594 54.840 -0.079 0.000 0.832 304 L CB 0.052 42.003 42.059 -0.180 0.000 1.124 304 L HN 0.205 nan 8.230 nan 0.000 0.454 305 Y N 4.283 124.611 120.300 0.047 0.000 2.578 305 Y HA 0.002 4.552 4.550 0.001 0.000 0.339 305 Y C 1.807 177.505 175.900 -0.336 0.000 1.231 305 Y CA 0.370 58.391 58.100 -0.133 0.000 1.461 305 Y CB 0.214 38.577 38.460 -0.163 0.000 1.323 305 Y HN 0.654 nan 8.280 nan 0.000 0.590 306 N N 0.960 119.444 118.700 -0.360 0.000 2.149 306 N HA -0.188 4.552 4.740 0.001 0.000 0.188 306 N C 1.994 176.776 175.510 -1.213 0.000 1.019 306 N CA 1.302 53.831 53.050 -0.869 0.000 0.857 306 N CB -0.236 37.609 38.487 -1.070 0.000 0.997 306 N HN 0.570 nan 8.380 nan 0.000 0.426 307 V N 0.694 120.084 119.914 -0.873 0.000 2.407 307 V HA -0.205 3.916 4.120 0.001 0.000 0.248 307 V C 1.607 177.463 176.094 -0.396 0.000 1.055 307 V CA 1.593 63.546 62.300 -0.577 0.000 1.049 307 V CB -0.479 30.999 31.823 -0.576 0.000 0.662 307 V HN 0.049 nan 8.190 nan 0.000 0.455 308 F N 0.721 120.576 119.950 -0.159 0.000 2.335 308 F HA 0.237 4.764 4.527 0.000 0.000 0.296 308 F C 2.441 178.117 175.800 -0.207 0.000 1.091 308 F CA 0.807 58.715 58.000 -0.152 0.000 1.399 308 F CB -1.410 37.524 39.000 -0.109 0.000 1.067 308 F HN 0.210 nan 8.300 nan 0.000 0.520 309 A N -0.153 122.617 122.820 -0.084 0.000 1.933 309 A HA -0.166 4.154 4.320 0.001 0.000 0.218 309 A C 2.014 179.707 177.584 0.181 0.000 1.175 309 A CA 1.280 53.327 52.037 0.016 0.000 0.628 309 A CB -1.178 17.826 19.000 0.008 0.000 0.814 309 A HN 0.441 nan 8.150 nan 0.000 0.444 310 W N -0.299 121.044 121.300 0.072 0.000 2.363 310 W HA -0.046 4.614 4.660 0.000 0.000 0.296 310 W C 2.767 179.300 176.519 0.023 0.000 1.212 310 W CA 0.757 58.134 57.345 0.054 0.000 1.260 310 W CB -1.223 28.237 29.460 0.001 0.000 1.131 310 W HN 0.449 nan 8.180 nan 0.000 0.530 311 A N 0.042 122.968 122.820 0.177 0.000 1.972 311 A HA -0.134 4.187 4.320 0.001 0.000 0.219 311 A C 2.157 179.704 177.584 -0.063 0.000 1.169 311 A CA 1.362 53.423 52.037 0.040 0.000 0.635 311 A CB -0.943 18.049 19.000 -0.014 0.000 0.810 311 A HN 0.236 nan 8.150 nan 0.000 0.446 312 L N -0.661 120.475 121.223 -0.146 0.000 2.156 312 L HA -0.141 4.199 4.340 0.001 0.000 0.208 312 L C 1.862 178.770 176.870 0.064 0.000 1.095 312 L CA 1.129 55.800 54.840 -0.280 0.000 0.770 312 L CB -0.621 40.876 42.059 -0.936 0.000 0.914 312 L HN 0.290 nan 8.230 nan 0.000 0.439 313 D N -0.174 120.409 120.400 0.305 0.000 2.144 313 D HA -0.139 4.502 4.640 0.001 0.000 0.199 313 D C 2.325 178.764 176.300 0.232 0.000 0.984 313 D CA 1.017 55.264 54.000 0.412 0.000 0.834 313 D CB -0.055 40.975 40.800 0.383 0.000 0.955 313 D HN 0.091 nan 8.370 nan 0.000 0.465 314 V N 1.079 121.082 119.914 0.149 0.000 2.307 314 V HA -0.202 3.919 4.120 0.001 0.000 0.245 314 V C 2.486 178.622 176.094 0.071 0.000 1.045 314 V CA 0.951 63.304 62.300 0.089 0.000 1.024 314 V CB -0.444 31.413 31.823 0.057 0.000 0.651 314 V HN 0.132 nan 8.190 nan 0.000 0.449 315 L N 1.035 122.279 121.223 0.036 0.000 2.013 315 L HA -0.182 4.158 4.340 0.001 0.000 0.212 315 L C 2.457 179.375 176.870 0.080 0.000 1.073 315 L CA 2.560 57.397 54.840 -0.006 0.000 0.753 315 L CB -0.970 41.012 42.059 -0.129 0.000 0.890 315 L HN 0.242 nan 8.230 nan 0.000 0.432 316 A N -0.825 122.132 122.820 0.229 0.000 1.902 316 A HA -0.275 4.045 4.320 0.001 0.000 0.217 316 A C 2.468 180.166 177.584 0.191 0.000 1.181 316 A CA 2.042 54.278 52.037 0.332 0.000 0.623 316 A CB -0.631 18.671 19.000 0.504 0.000 0.818 316 A HN 0.526 nan 8.150 nan 0.000 0.443 317 K N -0.940 119.548 120.400 0.147 0.000 2.057 317 K HA -0.144 4.176 4.320 0.001 0.000 0.206 317 K C 2.251 178.884 176.600 0.054 0.000 1.050 317 K CA 1.056 57.398 56.287 0.091 0.000 0.935 317 K CB -0.100 32.446 32.500 0.077 0.000 0.715 317 K HN 0.229 nan 8.250 nan 0.000 0.439 318 R N 0.642 121.168 120.500 0.043 0.000 2.081 318 R HA -0.074 4.266 4.340 0.001 0.000 0.235 318 R C 2.293 178.582 176.300 -0.019 0.000 1.131 318 R CA 1.133 57.241 56.100 0.012 0.000 0.960 318 R CB -0.633 29.673 30.300 0.011 0.000 0.856 318 R HN 0.326 nan 8.270 nan 0.000 0.436 319 L N -0.173 121.046 121.223 -0.007 0.000 2.209 319 L HA 0.071 4.411 4.340 0.001 0.000 0.207 319 L C 2.713 179.567 176.870 -0.026 0.000 1.094 319 L CA 0.502 55.321 54.840 -0.034 0.000 0.790 319 L CB -0.385 41.661 42.059 -0.023 0.000 0.932 319 L HN 0.119 nan 8.230 nan 0.000 0.447 320 R N 0.798 121.309 120.500 0.018 0.000 2.105 320 R HA -0.160 4.180 4.340 0.001 0.000 0.239 320 R C 2.140 178.407 176.300 -0.056 0.000 1.135 320 R CA 1.825 57.933 56.100 0.013 0.000 0.967 320 R CB -0.036 30.295 30.300 0.051 0.000 0.861 320 R HN 0.405 nan 8.270 nan 0.000 0.442 321 S N -0.714 114.935 115.700 -0.085 0.000 2.605 321 S HA 0.157 4.627 4.470 0.001 0.000 0.217 321 S C 0.712 175.098 174.600 -0.357 0.000 0.958 321 S CA -0.359 57.740 58.200 -0.167 0.000 0.919 321 S CB 0.046 63.197 63.200 -0.081 0.000 0.780 321 S HN 0.134 nan 8.310 nan 0.000 0.507 322 M N 2.709 122.134 119.600 -0.293 0.000 2.250 322 M HA 0.275 4.755 4.480 0.001 0.000 0.344 322 M C -0.252 175.804 176.300 -0.407 0.000 1.150 322 M CA -0.075 55.036 55.300 -0.315 0.000 1.147 322 M CB 0.521 32.998 32.600 -0.204 0.000 1.498 322 M HN 0.216 nan 8.290 nan 0.000 0.461 323 H N 2.015 121.096 119.070 0.020 0.000 2.581 323 H HA 0.379 4.935 4.556 0.001 0.000 0.308 323 H C -0.950 174.301 175.328 -0.127 0.000 1.040 323 H CA -0.437 55.585 56.048 -0.044 0.000 1.231 323 H CB 0.656 30.506 29.762 0.148 0.000 1.396 323 H HN 0.335 nan 8.280 nan 0.000 0.467 324 V N 5.029 124.786 119.914 -0.261 0.000 2.567 324 V HA 0.289 4.409 4.120 0.001 0.000 0.289 324 V C -0.256 175.463 176.094 -0.624 0.000 1.049 324 V CA -0.296 61.869 62.300 -0.225 0.000 0.969 324 V CB 0.666 32.422 31.823 -0.111 0.000 0.995 324 V HN 0.468 nan 8.190 nan 0.000 0.471 325 F N 3.984 123.976 119.950 0.070 0.000 2.569 325 F HA 0.591 5.118 4.527 0.001 0.000 0.312 325 F C -0.351 175.472 175.800 0.038 0.000 1.109 325 F CA -0.871 57.158 58.000 0.049 0.000 0.919 325 F CB 1.684 40.710 39.000 0.043 0.000 1.211 325 F HN 0.135 nan 8.300 nan 0.000 0.446 326 I N 4.287 124.951 120.570 0.157 0.000 2.336 326 I HA 0.324 4.495 4.170 0.001 0.000 0.292 326 I C -0.657 175.491 176.117 0.051 0.000 0.991 326 I CA -0.794 60.562 61.300 0.094 0.000 1.227 326 I CB 1.274 39.309 38.000 0.058 0.000 1.366 326 I HN 0.399 nan 8.210 nan 0.000 0.466 327 L N 6.620 127.839 121.223 -0.006 0.000 2.287 327 L HA 0.441 4.782 4.340 0.001 0.000 0.287 327 L C -0.298 176.439 176.870 -0.221 0.000 1.022 327 L CA -0.211 54.528 54.840 -0.170 0.000 0.814 327 L CB 1.128 42.980 42.059 -0.346 0.000 1.217 327 L HN 0.445 nan 8.230 nan 0.000 0.420 328 D N 3.308 123.603 120.400 -0.174 0.000 2.339 328 D HA 0.032 4.673 4.640 0.001 0.000 0.256 328 D C 0.070 176.266 176.300 -0.174 0.000 1.214 328 D CA 0.432 54.372 54.000 -0.100 0.000 0.877 328 D CB 0.486 41.254 40.800 -0.053 0.000 1.111 328 D HN 0.520 nan 8.370 nan 0.000 0.478 329 Y N 1.420 121.698 120.300 -0.038 0.000 2.466 329 Y HA 0.073 4.624 4.550 0.001 0.000 0.272 329 Y C 1.134 177.012 175.900 -0.036 0.000 1.169 329 Y CA -0.114 57.959 58.100 -0.044 0.000 1.285 329 Y CB 0.323 38.737 38.460 -0.076 0.000 1.078 329 Y HN 0.371 nan 8.280 nan 0.000 0.523 330 D N 1.690 122.143 120.400 0.088 0.000 2.982 330 D HA 0.024 4.664 4.640 0.001 0.000 0.238 330 D C -0.040 176.280 176.300 0.032 0.000 1.168 330 D CA 0.180 54.212 54.000 0.054 0.000 0.947 330 D CB -0.528 40.294 40.800 0.037 0.000 1.147 330 D HN 0.533 nan 8.370 nan 0.000 0.450 331 Q N -2.084 117.738 119.800 0.036 0.000 2.814 331 Q HA 0.372 4.713 4.340 0.001 0.000 0.322 331 Q C -0.762 175.253 176.000 0.026 0.000 0.861 331 Q CA -1.073 54.740 55.803 0.017 0.000 0.773 331 Q CB 0.249 28.983 28.738 -0.007 0.000 1.423 331 Q HN 0.059 nan 8.270 nan 0.000 0.495 332 S N -0.665 115.043 115.700 0.014 0.000 2.593 332 S HA 0.212 4.683 4.470 0.001 0.000 0.269 332 S C -1.952 172.659 174.600 0.018 0.000 1.334 332 S CA -0.574 57.637 58.200 0.017 0.000 1.015 332 S CB 0.570 63.774 63.200 0.008 0.000 0.912 332 S HN 0.537 nan 8.310 nan 0.000 0.541 333 P HA -0.111 nan 4.420 nan 0.000 0.216 333 P C 1.472 178.773 177.300 0.002 0.000 1.150 333 P CA 1.933 65.049 63.100 0.026 0.000 0.843 333 P CB -0.189 31.525 31.700 0.024 0.000 0.787 334 A N -0.535 122.282 122.820 -0.006 0.000 1.929 334 A HA 0.007 4.327 4.320 0.001 0.000 0.216 334 A C 2.450 180.018 177.584 -0.027 0.000 1.176 334 A CA 1.813 53.839 52.037 -0.018 0.000 0.628 334 A CB -1.719 17.273 19.000 -0.014 0.000 0.816 334 A HN 0.276 nan 8.150 nan 0.000 0.444 335 G N -0.855 107.931 108.800 -0.024 0.000 2.402 335 G HA2 -0.216 3.744 3.960 0.001 0.000 0.216 335 G HA3 -0.216 3.744 3.960 0.001 0.000 0.216 335 G C 1.568 176.431 174.900 -0.060 0.000 1.162 335 G CA 1.272 46.351 45.100 -0.035 0.000 0.777 335 G HN 0.502 nan 8.290 nan 0.000 0.539 336 C N -0.062 119.200 119.300 -0.062 0.000 2.429 336 C HA 0.030 4.490 4.460 0.001 0.000 0.277 336 C C 2.822 177.740 174.990 -0.119 0.000 1.262 336 C CA 0.940 59.883 59.018 -0.125 0.000 1.733 336 C CB -0.793 26.903 27.740 -0.074 0.000 2.010 336 C HN 0.539 nan 8.230 nan 0.000 0.483 337 R N 1.055 121.512 120.500 -0.072 0.000 2.081 337 R HA -0.149 4.192 4.340 0.001 0.000 0.235 337 R C 1.616 177.870 176.300 -0.077 0.000 1.131 337 R CA 2.085 58.142 56.100 -0.072 0.000 0.960 337 R CB -0.470 29.796 30.300 -0.056 0.000 0.856 337 R HN 0.522 nan 8.270 nan 0.000 0.436 338 D N 0.415 120.775 120.400 -0.067 0.000 2.117 338 D HA -0.103 4.537 4.640 0.001 0.000 0.198 338 D C 1.810 178.068 176.300 -0.072 0.000 0.982 338 D CA 1.380 55.343 54.000 -0.062 0.000 0.828 338 D CB -0.310 40.461 40.800 -0.048 0.000 0.967 338 D HN 0.376 nan 8.370 nan 0.000 0.464 339 A N 1.191 123.961 122.820 -0.084 0.000 1.908 339 A HA -0.167 4.154 4.320 0.001 0.000 0.218 339 A C 2.177 179.700 177.584 -0.101 0.000 1.181 339 A CA 1.102 53.084 52.037 -0.092 0.000 0.627 339 A CB -0.736 18.194 19.000 -0.118 0.000 0.818 339 A HN 0.234 nan 8.150 nan 0.000 0.445 340 L N -1.024 120.127 121.223 -0.120 0.000 2.046 340 L HA -0.100 4.240 4.340 0.001 0.000 0.208 340 L C 2.127 178.932 176.870 -0.108 0.000 1.077 340 L CA 1.661 56.431 54.840 -0.116 0.000 0.747 340 L CB -0.605 41.386 42.059 -0.112 0.000 0.896 340 L HN 0.261 nan 8.230 nan 0.000 0.432 341 L N -0.563 120.603 121.223 -0.095 0.000 2.083 341 L HA -0.163 4.178 4.340 0.001 0.000 0.209 341 L C 2.590 179.408 176.870 -0.086 0.000 1.083 341 L CA 1.506 56.293 54.840 -0.088 0.000 0.752 341 L CB -1.040 40.975 42.059 -0.074 0.000 0.899 341 L HN 0.394 nan 8.230 nan 0.000 0.433 342 Q N -0.743 119.011 119.800 -0.076 0.000 2.124 342 Q HA -0.112 4.228 4.340 0.001 0.000 0.202 342 Q C 2.322 178.277 176.000 -0.074 0.000 0.977 342 Q CA 1.250 57.016 55.803 -0.062 0.000 0.850 342 Q CB -0.363 28.346 28.738 -0.047 0.000 0.901 342 Q HN 0.478 nan 8.270 nan 0.000 0.429 343 L N 0.960 122.126 121.223 -0.096 0.000 2.265 343 L HA -0.141 4.199 4.340 0.001 0.000 0.215 343 L C 2.438 179.142 176.870 -0.276 0.000 1.117 343 L CA 1.502 56.259 54.840 -0.139 0.000 0.782 343 L CB -0.889 41.089 42.059 -0.134 0.000 0.914 343 L HN 0.319 nan 8.230 nan 0.000 0.441 344 T N -4.603 109.816 114.554 -0.226 0.000 2.929 344 T HA -0.125 4.225 4.350 0.001 0.000 0.271 344 T C 1.945 176.533 174.700 -0.187 0.000 1.085 344 T CA 1.286 63.241 62.100 -0.241 0.000 1.125 344 T CB -0.283 68.489 68.868 -0.161 0.000 0.874 344 T HN 0.212 nan 8.240 nan 0.000 0.494 345 S N 1.387 117.013 115.700 -0.124 0.000 2.419 345 S HA 0.056 4.526 4.470 0.001 0.000 0.235 345 S C 2.094 176.659 174.600 -0.057 0.000 1.019 345 S CA 1.054 59.209 58.200 -0.075 0.000 0.982 345 S CB -0.668 62.506 63.200 -0.043 0.000 0.789 345 S HN 0.801 nan 8.310 nan 0.000 0.490 346 G N 0.126 108.891 108.800 -0.059 0.000 3.088 346 G HA2 0.333 4.293 3.960 0.001 0.000 0.217 346 G HA3 0.333 4.293 3.960 0.001 0.000 0.217 346 G C 0.243 175.164 174.900 0.036 0.000 1.159 346 G CA -0.361 44.769 45.100 0.049 0.000 0.760 346 G HN 0.311 nan 8.290 nan 0.000 0.550 347 M N 0.791 120.275 119.600 -0.193 0.000 2.241 347 M HA 0.271 4.752 4.480 0.001 0.000 0.335 347 M C -0.287 175.973 176.300 -0.067 0.000 1.122 347 M CA -0.216 54.970 55.300 -0.191 0.000 1.164 347 M CB 1.992 34.380 32.600 -0.353 0.000 1.459 347 M HN -0.244 nan 8.290 nan 0.000 0.461 348 V N 2.699 122.593 119.914 -0.033 0.000 2.407 348 V HA 0.203 4.323 4.120 0.001 0.000 0.278 348 V C -0.051 176.040 176.094 -0.005 0.000 1.037 348 V CA -0.551 61.716 62.300 -0.056 0.000 0.900 348 V CB 1.073 32.809 31.823 -0.144 0.000 0.983 348 V HN 0.789 nan 8.190 nan 0.000 0.459 349 Q N 2.273 122.053 119.800 -0.033 0.000 2.205 349 Q HA 0.696 5.037 4.340 0.001 0.000 0.249 349 Q C 0.048 176.015 176.000 -0.055 0.000 0.948 349 Q CA -0.554 55.223 55.803 -0.043 0.000 0.895 349 Q CB 2.176 30.866 28.738 -0.079 0.000 1.249 349 Q HN 0.936 nan 8.270 nan 0.000 0.458 350 T N -2.861 111.658 114.554 -0.059 0.000 2.887 350 T HA 0.415 4.765 4.350 0.001 0.000 0.292 350 T C -0.531 174.089 174.700 -0.132 0.000 1.087 350 T CA -0.904 61.160 62.100 -0.060 0.000 1.009 350 T CB 1.223 70.123 68.868 0.053 0.000 1.203 350 T HN 0.427 nan 8.240 nan 0.000 0.518 351 H N -0.414 118.688 119.070 0.054 0.000 2.499 351 H HA 0.613 5.170 4.556 0.001 0.000 0.352 351 H C 0.453 175.818 175.328 0.062 0.000 1.237 351 H CA -0.232 55.845 56.048 0.048 0.000 1.343 351 H CB 1.720 31.508 29.762 0.042 0.000 1.578 351 H HN 0.711 nan 8.280 nan 0.000 0.577 352 V N -0.967 119.066 119.914 0.198 0.000 3.096 352 V HA 0.285 4.405 4.120 0.001 0.000 0.319 352 V C 1.283 177.466 176.094 0.148 0.000 1.082 352 V CA -0.211 62.183 62.300 0.157 0.000 1.022 352 V CB 1.264 33.164 31.823 0.128 0.000 1.103 352 V HN 0.964 nan 8.190 nan 0.000 0.455 353 T N -1.746 112.892 114.554 0.141 0.000 3.035 353 T HA 0.165 4.515 4.350 0.001 0.000 0.259 353 T C 0.779 175.530 174.700 0.085 0.000 1.078 353 T CA 0.866 63.025 62.100 0.097 0.000 1.132 353 T CB -0.416 68.492 68.868 0.067 0.000 0.900 353 T HN 1.279 nan 8.240 nan 0.000 0.480 354 T N -1.804 112.820 114.554 0.117 0.000 2.901 354 T HA 0.575 4.925 4.350 0.001 0.000 0.293 354 T C -2.562 172.186 174.700 0.080 0.000 1.084 354 T CA -1.817 60.338 62.100 0.092 0.000 1.008 354 T CB 1.944 70.877 68.868 0.109 0.000 1.170 354 T HN -0.298 nan 8.240 nan 0.000 0.509 355 P HA 0.102 nan 4.420 nan 0.000 0.217 355 P C 1.557 178.880 177.300 0.038 0.000 1.150 355 P CA 1.056 64.180 63.100 0.041 0.000 0.832 355 P CB -0.247 31.471 31.700 0.030 0.000 0.787 356 G N -1.339 107.488 108.800 0.046 0.000 2.920 356 G HA2 -0.076 3.884 3.960 0.001 0.000 0.208 356 G HA3 -0.076 3.884 3.960 0.001 0.000 0.208 356 G C 1.425 176.330 174.900 0.008 0.000 1.159 356 G CA 0.118 45.236 45.100 0.031 0.000 0.784 356 G HN 0.135 nan 8.290 nan 0.000 0.535 357 S N 0.835 116.555 115.700 0.033 0.000 2.353 357 S HA -0.125 4.345 4.470 0.001 0.000 0.222 357 S C 2.341 176.853 174.600 -0.146 0.000 1.035 357 S CA 0.755 58.918 58.200 -0.062 0.000 1.025 357 S CB -0.131 63.133 63.200 0.107 0.000 0.902 357 S HN 0.266 nan 8.310 nan 0.000 0.440 358 I N 2.018 122.554 120.570 -0.055 0.000 2.118 358 I HA -0.138 4.033 4.170 0.001 0.000 0.241 358 I C -0.739 175.333 176.117 -0.074 0.000 1.070 358 I CA 1.608 62.874 61.300 -0.056 0.000 1.327 358 I CB -2.868 35.118 38.000 -0.023 0.000 1.034 358 I HN 0.205 nan 8.210 nan 0.000 0.405 359 P HA -0.089 nan 4.420 nan 0.000 0.217 359 P C 1.791 179.048 177.300 -0.072 0.000 1.150 359 P CA 1.615 64.684 63.100 -0.051 0.000 0.832 359 P CB -0.130 31.552 31.700 -0.030 0.000 0.787 360 T N -0.508 113.980 114.554 -0.109 0.000 2.746 360 T HA -0.095 4.256 4.350 0.001 0.000 0.267 360 T C 1.769 176.374 174.700 -0.158 0.000 1.039 360 T CA 1.072 63.089 62.100 -0.137 0.000 1.142 360 T CB -0.891 67.843 68.868 -0.223 0.000 0.866 360 T HN 0.066 nan 8.240 nan 0.000 0.444 361 I N 0.600 121.045 120.570 -0.208 0.000 2.226 361 I HA -0.206 3.964 4.170 0.001 0.000 0.245 361 I C 2.747 178.801 176.117 -0.105 0.000 1.100 361 I CA 0.794 62.004 61.300 -0.151 0.000 1.374 361 I CB -0.465 37.456 38.000 -0.133 0.000 1.057 361 I HN 0.326 nan 8.210 nan 0.000 0.413 362 C N 0.867 120.111 119.300 -0.094 0.000 2.413 362 C HA -0.200 4.261 4.460 0.001 0.000 0.276 362 C C 2.490 177.443 174.990 -0.061 0.000 1.236 362 C CA 1.263 60.235 59.018 -0.078 0.000 1.735 362 C CB -1.037 26.666 27.740 -0.061 0.000 2.031 362 C HN 0.531 nan 8.230 nan 0.000 0.474 363 D N 0.396 120.766 120.400 -0.049 0.000 2.104 363 D HA -0.117 4.524 4.640 0.001 0.000 0.194 363 D C 2.044 178.336 176.300 -0.013 0.000 0.994 363 D CA 0.705 54.689 54.000 -0.027 0.000 0.830 363 D CB -0.730 40.057 40.800 -0.021 0.000 0.959 363 D HN 0.260 nan 8.370 nan 0.000 0.452 364 L N 1.135 122.350 121.223 -0.014 0.000 1.990 364 L HA -0.204 4.137 4.340 0.001 0.000 0.213 364 L C 2.121 179.007 176.870 0.027 0.000 1.072 364 L CA 2.173 57.026 54.840 0.022 0.000 0.755 364 L CB -1.200 40.873 42.059 0.023 0.000 0.889 364 L HN 0.010 nan 8.230 nan 0.000 0.432 365 A N 0.066 122.855 122.820 -0.052 0.000 1.883 365 A HA -0.229 4.091 4.320 0.001 0.000 0.217 365 A C 2.296 179.847 177.584 -0.054 0.000 1.186 365 A CA 1.679 53.643 52.037 -0.121 0.000 0.624 365 A CB -0.513 18.358 19.000 -0.215 0.000 0.822 365 A HN 0.533 nan 8.150 nan 0.000 0.444 366 R N -1.105 119.374 120.500 -0.035 0.000 2.075 366 R HA -0.073 4.267 4.340 0.001 0.000 0.232 366 R C 2.244 178.555 176.300 0.019 0.000 1.126 366 R CA 1.718 57.810 56.100 -0.014 0.000 0.963 366 R CB -0.838 29.451 30.300 -0.018 0.000 0.858 366 R HN 0.517 nan 8.270 nan 0.000 0.435 367 T N 1.293 115.866 114.554 0.031 0.000 2.746 367 T HA -0.153 4.198 4.350 0.001 0.000 0.267 367 T C 1.380 176.119 174.700 0.064 0.000 1.039 367 T CA 1.227 63.348 62.100 0.034 0.000 1.142 367 T CB -0.316 68.569 68.868 0.028 0.000 0.866 367 T HN 0.146 nan 8.240 nan 0.000 0.444 368 F N 2.425 122.331 119.950 -0.073 0.000 2.069 368 F HA -0.043 4.484 4.527 0.001 0.000 0.298 368 F C 2.462 178.194 175.800 -0.113 0.000 1.113 368 F CA 1.033 58.979 58.000 -0.090 0.000 1.214 368 F CB -0.960 37.983 39.000 -0.094 0.000 0.978 368 F HN 0.144 nan 8.300 nan 0.000 0.474 369 A N 0.630 123.617 122.820 0.278 0.000 1.865 369 A HA -0.249 4.071 4.320 0.001 0.000 0.217 369 A C 2.465 180.067 177.584 0.030 0.000 1.191 369 A CA 1.957 54.065 52.037 0.118 0.000 0.623 369 A CB -1.017 17.983 19.000 -0.001 0.000 0.826 369 A HN 0.476 nan 8.150 nan 0.000 0.444 370 R N -0.426 120.083 120.500 0.014 0.000 2.091 370 R HA -0.189 4.151 4.340 0.001 0.000 0.238 370 R C 2.218 178.498 176.300 -0.034 0.000 1.136 370 R CA 1.941 58.035 56.100 -0.010 0.000 0.959 370 R CB -0.224 30.072 30.300 -0.007 0.000 0.856 370 R HN 0.758 nan 8.270 nan 0.000 0.437 371 E N -0.607 119.559 120.200 -0.057 0.000 2.122 371 E HA -0.086 4.264 4.350 0.001 0.000 0.190 371 E C 1.549 178.064 176.600 -0.141 0.000 0.977 371 E CA 0.856 57.199 56.400 -0.095 0.000 0.820 371 E CB 0.228 29.860 29.700 -0.112 0.000 0.770 371 E HN 0.351 nan 8.360 nan 0.000 0.462 372 M N -0.118 119.354 119.600 -0.214 0.000 2.304 372 M HA 0.252 4.733 4.480 0.001 0.000 0.281 372 M C 0.891 177.081 176.300 -0.183 0.000 1.014 372 M CA -0.045 55.091 55.300 -0.273 0.000 1.054 372 M CB 1.531 33.779 32.600 -0.587 0.000 1.551 372 M HN -0.018 nan 8.290 nan 0.000 0.548 373 G N 1.328 110.077 108.800 -0.085 0.000 2.527 373 G HA2 0.127 4.087 3.960 0.001 0.000 0.248 373 G HA3 0.127 4.087 3.960 0.001 0.000 0.248 373 G C -0.406 174.461 174.900 -0.054 0.000 1.231 373 G CA -0.337 44.730 45.100 -0.055 0.000 0.838 373 G HN 0.331 nan 8.290 nan 0.000 0.570 374 E N -0.047 120.130 120.200 -0.039 0.000 2.422 374 E HA 0.444 4.794 4.350 0.001 0.000 0.260 374 E C 0.292 176.890 176.600 -0.003 0.000 1.108 374 E CA 0.383 56.773 56.400 -0.016 0.000 0.943 374 E CB 0.569 30.275 29.700 0.010 0.000 0.961 374 E HN 0.773 nan 8.360 nan 0.000 0.443 375 A N 0.000 122.820 122.820 -0.000 0.000 2.254 375 A HA 0.000 4.320 4.320 0.001 0.000 0.244 375 A CA 0.000 nan 52.037 nan 0.000 0.836 375 A CB 0.000 19.000 19.000 0.001 0.000 0.831 375 A HN 0.000 nan 8.150 nan 0.000 0.486