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 1vtk_1_A DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVALGSR DDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAGSXXXPPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKRQRPGE RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSGX XXXXXXXXXX XXXXPRPHIG DTLFTLFRAP DATA SEQUENCE ELLAPNGDLY NVFAWALDVL AKRLRSMHVF ILDYDQSPAG CRDALLQLTS DATA SEQUENCE GMVQTHVTTP GSIPTICDLA RTFAREMGEA N 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 0.000 176.354 176.300 0.090 0.000 1.140 46 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 46 M CB 0.000 32.506 32.600 -0.156 0.000 1.302 47 P HA 0.457 nan 4.420 nan 0.000 0.278 47 P C -0.619 176.760 177.300 0.130 0.000 1.238 47 P CA -0.097 63.054 63.100 0.085 0.000 0.794 47 P CB 1.058 32.783 31.700 0.042 0.000 0.955 48 T N -0.234 114.369 114.554 0.081 0.000 2.925 48 T HA 0.616 4.965 4.350 -0.002 0.000 0.285 48 T C -0.145 174.564 174.700 0.015 0.000 1.021 48 T CA -0.935 61.185 62.100 0.033 0.000 1.042 48 T CB 1.418 70.264 68.868 -0.036 0.000 1.037 48 T HN 0.403 nan 8.240 nan 0.000 0.481 49 L N 1.961 123.191 121.223 0.011 0.000 2.342 49 L HA 0.767 5.106 4.340 -0.002 0.000 0.271 49 L C -1.558 175.321 176.870 0.016 0.000 1.008 49 L CA -1.452 53.401 54.840 0.021 0.000 0.818 49 L CB 1.916 44.005 42.059 0.050 0.000 1.296 49 L HN 0.706 nan 8.230 nan 0.000 0.427 50 L N 4.035 125.266 121.223 0.013 0.000 2.381 50 L HA 0.540 4.879 4.340 -0.002 0.000 0.274 50 L C -1.061 175.827 176.870 0.029 0.000 0.988 50 L CA -0.114 54.735 54.840 0.015 0.000 0.824 50 L CB 1.689 43.739 42.059 -0.015 0.000 1.263 50 L HN 0.539 nan 8.230 nan 0.000 0.410 51 R N 3.745 124.290 120.500 0.076 0.000 2.437 51 R HA 0.809 5.148 4.340 -0.002 0.000 0.310 51 R C -1.522 174.816 176.300 0.063 0.000 0.955 51 R CA -0.690 55.459 56.100 0.081 0.000 0.851 51 R CB 2.190 32.607 30.300 0.195 0.000 1.161 51 R HN 0.480 nan 8.270 nan 0.000 0.446 52 V N 4.152 124.051 119.914 -0.025 0.000 2.531 52 V HA 0.372 4.491 4.120 -0.002 0.000 0.301 52 V C -1.197 174.893 176.094 -0.007 0.000 1.034 52 V CA -0.900 61.426 62.300 0.044 0.000 0.865 52 V CB 1.551 33.391 31.823 0.027 0.000 0.995 52 V HN 0.643 nan 8.190 nan 0.000 0.424 53 Y N 4.462 124.940 120.300 0.295 0.000 2.356 53 Y HA 0.538 5.087 4.550 -0.002 0.000 0.334 53 Y C 0.204 176.257 175.900 0.256 0.000 0.958 53 Y CA -0.931 57.353 58.100 0.308 0.000 1.196 53 Y CB 1.307 39.932 38.460 0.276 0.000 1.137 53 Y HN 0.395 nan 8.280 nan 0.000 0.485 54 I N 4.058 124.845 120.570 0.362 0.000 2.337 54 I HA 0.213 4.382 4.170 -0.002 0.000 0.291 54 I C 0.039 176.325 176.117 0.281 0.000 1.046 54 I CA 0.092 61.568 61.300 0.293 0.000 1.324 54 I CB 0.605 38.765 38.000 0.266 0.000 1.409 54 I HN 0.670 nan 8.210 nan 0.000 0.494 55 D N 3.257 123.786 120.400 0.215 0.000 2.837 55 D HA 0.793 5.432 4.640 -0.002 0.000 0.294 55 D C -0.120 176.112 176.300 -0.113 0.000 1.158 55 D CA 0.158 54.230 54.000 0.120 0.000 1.073 55 D CB 2.751 43.672 40.800 0.201 0.000 1.419 55 D HN 0.710 nan 8.370 nan 0.000 0.584 56 G N 0.206 108.663 108.800 -0.572 0.000 2.408 56 G HA2 0.012 3.971 3.960 -0.002 0.000 0.682 56 G HA3 0.012 3.971 3.960 -0.002 0.000 0.682 56 G C -2.850 171.519 174.900 -0.885 0.000 1.303 56 G CA -0.752 43.683 45.100 -1.109 0.000 0.966 56 G HN 0.380 nan 8.290 nan 0.000 0.560 57 P HA 0.145 nan 4.420 nan 0.000 0.267 57 P C 0.357 177.602 177.300 -0.092 0.000 1.200 57 P CA 0.156 63.115 63.100 -0.235 0.000 0.772 57 P CB 0.069 31.712 31.700 -0.095 0.000 0.855 58 H N -0.200 119.012 119.070 0.237 0.000 2.757 58 H HA 0.159 4.714 4.556 -0.002 0.000 0.370 58 H C 0.999 176.464 175.328 0.229 0.000 1.172 58 H CA 0.095 56.274 56.048 0.217 0.000 1.426 58 H CB -0.538 29.380 29.762 0.259 0.000 1.438 58 H HN 0.796 nan 8.280 nan 0.000 0.612 59 G N 1.520 110.499 108.800 0.299 0.000 2.314 59 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.292 59 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.292 59 G C 0.290 175.295 174.900 0.175 0.000 1.059 59 G CA 0.636 45.875 45.100 0.231 0.000 0.982 59 G HN 0.758 nan 8.290 nan 0.000 0.505 60 M N -0.746 118.809 119.600 -0.075 0.000 2.279 60 M HA 0.418 4.896 4.480 -0.002 0.000 0.299 60 M C 1.650 177.707 176.300 -0.405 0.000 0.970 60 M CA 1.368 56.425 55.300 -0.406 0.000 1.065 60 M CB 0.705 32.850 32.600 -0.758 0.000 1.669 60 M HN 1.338 nan 8.290 nan 0.000 0.582 61 G N 1.598 110.282 108.800 -0.194 0.000 2.154 61 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.186 61 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.186 61 G C 0.668 175.613 174.900 0.075 0.000 1.000 61 G CA 0.477 45.561 45.100 -0.026 0.000 0.664 61 G HN 0.465 nan 8.290 nan 0.000 0.513 62 K N 0.138 120.525 120.400 -0.021 0.000 2.026 62 K HA -0.067 4.252 4.320 -0.002 0.000 0.208 62 K C 2.309 179.002 176.600 0.153 0.000 1.048 62 K CA 2.095 58.468 56.287 0.143 0.000 0.929 62 K CB -0.423 32.127 32.500 0.082 0.000 0.713 62 K HN 0.239 nan 8.250 nan 0.000 0.439 63 T N 0.629 115.259 114.554 0.128 0.000 2.746 63 T HA -0.103 4.246 4.350 -0.002 0.000 0.267 63 T C 1.806 176.537 174.700 0.052 0.000 1.039 63 T CA 1.883 64.057 62.100 0.123 0.000 1.142 63 T CB -0.421 68.531 68.868 0.140 0.000 0.866 63 T HN 0.389 nan 8.240 nan 0.000 0.444 64 T N 2.177 116.767 114.554 0.059 0.000 2.674 64 T HA -0.148 4.201 4.350 -0.002 0.000 0.265 64 T C 2.511 177.219 174.700 0.012 0.000 1.039 64 T CA 1.998 64.119 62.100 0.034 0.000 1.150 64 T CB -0.805 68.093 68.868 0.051 0.000 0.864 64 T HN 0.699 nan 8.240 nan 0.000 0.427 65 T N 1.135 115.724 114.554 0.059 0.000 2.788 65 T HA -0.152 4.197 4.350 -0.002 0.000 0.268 65 T C 2.232 176.902 174.700 -0.051 0.000 1.044 65 T CA 1.864 63.980 62.100 0.027 0.000 1.139 65 T CB -1.087 67.832 68.868 0.085 0.000 0.867 65 T HN 0.579 nan 8.240 nan 0.000 0.454 66 T N -0.147 114.356 114.554 -0.085 0.000 2.857 66 T HA -0.044 4.305 4.350 -0.002 0.000 0.266 66 T C 2.151 176.608 174.700 -0.404 0.000 1.048 66 T CA 0.989 62.942 62.100 -0.245 0.000 1.139 66 T CB -0.581 68.096 68.868 -0.317 0.000 0.874 66 T HN 0.427 nan 8.240 nan 0.000 0.455 67 Q N 0.531 120.120 119.800 -0.352 0.000 2.124 67 Q HA 0.064 4.403 4.340 -0.002 0.000 0.202 67 Q C 2.380 178.277 176.000 -0.172 0.000 0.977 67 Q CA 1.273 56.899 55.803 -0.294 0.000 0.850 67 Q CB -0.429 28.214 28.738 -0.158 0.000 0.901 67 Q HN 0.534 nan 8.270 nan 0.000 0.429 68 L N 0.126 121.278 121.223 -0.118 0.000 2.046 68 L HA -0.209 4.130 4.340 -0.002 0.000 0.208 68 L C 2.334 179.149 176.870 -0.091 0.000 1.077 68 L CA 0.557 55.349 54.840 -0.081 0.000 0.747 68 L CB -0.449 41.577 42.059 -0.055 0.000 0.896 68 L HN 0.355 nan 8.230 nan 0.000 0.432 69 L N 0.398 121.553 121.223 -0.113 0.000 2.012 69 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 69 L C 2.578 179.388 176.870 -0.100 0.000 1.073 69 L CA 2.420 57.199 54.840 -0.103 0.000 0.748 69 L CB -0.529 41.463 42.059 -0.111 0.000 0.891 69 L HN 0.306 nan 8.230 nan 0.000 0.431 70 V N -3.183 116.649 119.914 -0.136 0.000 3.306 70 V HA 0.131 4.250 4.120 -0.002 0.000 0.264 70 V C 2.374 178.428 176.094 -0.067 0.000 1.149 70 V CA 0.915 63.158 62.300 -0.096 0.000 1.143 70 V CB -1.179 30.583 31.823 -0.100 0.000 0.767 70 V HN 0.342 nan 8.190 nan 0.000 0.476 71 A N 0.384 123.159 122.820 -0.074 0.000 2.209 71 A HA 0.148 4.466 4.320 -0.002 0.000 0.212 71 A C 1.812 179.374 177.584 -0.038 0.000 1.158 71 A CA 1.034 53.041 52.037 -0.049 0.000 0.742 71 A CB -0.561 18.410 19.000 -0.049 0.000 0.790 71 A HN 0.508 nan 8.150 nan 0.000 0.472 72 L N -0.702 120.496 121.223 -0.041 0.000 2.622 72 L HA 0.129 4.468 4.340 -0.002 0.000 0.233 72 L C 1.770 178.624 176.870 -0.027 0.000 1.156 72 L CA 0.973 55.793 54.840 -0.033 0.000 0.866 72 L CB -0.949 41.088 42.059 -0.037 0.000 0.980 72 L HN 0.553 nan 8.230 nan 0.000 0.448 73 G N -0.618 108.167 108.800 -0.025 0.000 2.341 73 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.292 73 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.292 73 G C 0.779 175.667 174.900 -0.019 0.000 1.021 73 G CA 0.606 45.695 45.100 -0.019 0.000 0.905 73 G HN 0.333 nan 8.290 nan 0.000 0.508 74 S N 0.332 116.018 115.700 -0.023 0.000 3.227 74 S HA 0.370 4.839 4.470 -0.002 0.000 0.249 74 S C 1.214 175.801 174.600 -0.020 0.000 1.322 74 S CA 0.547 58.733 58.200 -0.023 0.000 1.253 74 S CB -0.130 63.053 63.200 -0.028 0.000 1.076 74 S HN 0.875 nan 8.310 nan 0.000 0.471 75 R N 0.570 121.060 120.500 -0.017 0.000 3.797 75 R HA -0.226 4.113 4.340 -0.002 0.000 0.502 75 R C 0.579 176.869 176.300 -0.016 0.000 0.241 75 R CA 1.011 57.102 56.100 -0.015 0.000 1.568 75 R CB -1.040 29.251 30.300 -0.014 0.000 1.016 75 R HN 0.391 nan 8.270 nan 0.000 0.558 76 D N 0.243 120.633 120.400 -0.016 0.000 2.312 76 D HA -0.069 4.570 4.640 -0.002 0.000 0.211 76 D C 0.927 177.214 176.300 -0.023 0.000 0.964 76 D CA 1.492 55.481 54.000 -0.018 0.000 0.877 76 D CB -0.173 40.618 40.800 -0.015 0.000 0.924 76 D HN 0.544 nan 8.370 nan 0.000 0.515 77 D N -0.404 119.983 120.400 -0.022 0.000 2.403 77 D HA -0.104 4.535 4.640 -0.002 0.000 0.227 77 D C 0.635 176.915 176.300 -0.033 0.000 0.995 77 D CA 0.330 54.314 54.000 -0.025 0.000 0.928 77 D CB -0.065 40.721 40.800 -0.022 0.000 0.887 77 D HN 0.320 nan 8.370 nan 0.000 0.529 78 I N 0.124 120.673 120.570 -0.035 0.000 2.599 78 I HA 0.283 4.452 4.170 -0.002 0.000 0.285 78 I C -1.807 174.286 176.117 -0.039 0.000 1.168 78 I CA -0.971 60.304 61.300 -0.042 0.000 1.060 78 I CB 1.585 39.561 38.000 -0.039 0.000 1.249 78 I HN -0.256 nan 8.210 nan 0.000 0.442 79 V N 7.565 127.440 119.914 -0.065 0.000 2.495 79 V HA 0.357 4.476 4.120 -0.002 0.000 0.298 79 V C -0.945 175.100 176.094 -0.082 0.000 1.031 79 V CA -0.635 61.624 62.300 -0.068 0.000 0.871 79 V CB 1.712 33.471 31.823 -0.106 0.000 0.988 79 V HN 0.604 nan 8.190 nan 0.000 0.432 80 Y N 4.960 125.163 120.300 -0.162 0.000 2.328 80 Y HA 0.641 5.189 4.550 -0.002 0.000 0.337 80 Y C -0.365 175.423 175.900 -0.186 0.000 1.008 80 Y CA -0.989 57.007 58.100 -0.173 0.000 1.129 80 Y CB 1.598 40.005 38.460 -0.088 0.000 1.185 80 Y HN 0.385 nan 8.280 nan 0.000 0.476 81 V N 9.782 129.216 119.914 -0.799 0.000 2.328 81 V HA 0.370 4.489 4.120 -0.002 0.000 0.278 81 V C -2.089 173.465 176.094 -0.901 0.000 1.021 81 V CA -1.742 60.101 62.300 -0.762 0.000 0.838 81 V CB 0.734 32.057 31.823 -0.833 0.000 0.999 81 V HN 0.709 nan 8.190 nan 0.000 0.447 82 P HA 0.283 nan 4.420 nan 0.000 0.279 82 P C -0.268 177.017 177.300 -0.025 0.000 1.276 82 P CA -0.617 62.227 63.100 -0.426 0.000 0.801 82 P CB 1.211 32.785 31.700 -0.211 0.000 1.127 83 E N 1.206 121.409 120.200 0.006 0.000 2.384 83 E HA 0.063 4.412 4.350 -0.002 0.000 0.266 83 E C -1.547 174.818 176.600 -0.392 0.000 1.012 83 E CA -1.450 54.885 56.400 -0.109 0.000 0.901 83 E CB 0.139 29.784 29.700 -0.093 0.000 0.967 83 E HN 0.332 nan 8.360 nan 0.000 0.435 84 P HA -0.044 nan 4.420 nan 0.000 0.228 84 P C 0.494 177.169 177.300 -1.041 0.000 1.748 84 P CA 0.133 62.737 63.100 -0.827 0.000 0.909 84 P CB 0.062 31.264 31.700 -0.831 0.000 1.882 85 M N 1.217 120.356 119.600 -0.769 0.000 2.143 85 M HA -0.151 4.328 4.480 -0.002 0.000 0.258 85 M C 1.627 177.824 176.300 -0.171 0.000 1.071 85 M CA 2.226 57.279 55.300 -0.411 0.000 1.088 85 M CB -1.366 31.138 32.600 -0.160 0.000 1.360 85 M HN -0.040 nan 8.290 nan 0.000 0.404 86 T N -1.153 113.287 114.554 -0.189 0.000 2.821 86 T HA -0.155 4.194 4.350 -0.002 0.000 0.267 86 T C 1.476 176.136 174.700 -0.068 0.000 1.046 86 T CA 1.455 63.494 62.100 -0.101 0.000 1.139 86 T CB -0.534 68.267 68.868 -0.112 0.000 0.871 86 T HN 0.518 nan 8.240 nan 0.000 0.454 87 Y N 0.502 120.668 120.300 -0.223 0.000 2.145 87 Y HA -0.159 4.390 4.550 -0.002 0.000 0.286 87 Y C 1.993 177.954 175.900 0.103 0.000 1.145 87 Y CA 1.216 59.249 58.100 -0.111 0.000 1.148 87 Y CB -0.257 38.088 38.460 -0.191 0.000 0.981 87 Y HN 0.189 nan 8.280 nan 0.000 0.507 88 W N 0.602 121.940 121.300 0.063 0.000 2.338 88 W HA -0.129 4.530 4.660 -0.001 0.000 0.304 88 W C 2.442 178.931 176.519 -0.050 0.000 1.212 88 W CA 1.518 58.879 57.345 0.026 0.000 1.264 88 W CB -1.067 28.431 29.460 0.062 0.000 1.142 88 W HN 0.102 nan 8.180 nan 0.000 0.512 89 R N -1.076 119.539 120.500 0.192 0.000 2.173 89 R HA 0.039 4.378 4.340 -0.002 0.000 0.208 89 R C 1.689 177.990 176.300 0.003 0.000 1.035 89 R CA 1.161 57.311 56.100 0.084 0.000 1.004 89 R CB -0.105 30.239 30.300 0.075 0.000 0.917 89 R HN 0.075 nan 8.270 nan 0.000 0.462 90 V N -0.455 119.430 119.914 -0.047 0.000 3.278 90 V HA 0.002 4.121 4.120 -0.002 0.000 0.215 90 V C 1.855 177.857 176.094 -0.154 0.000 1.287 90 V CA 0.121 62.372 62.300 -0.081 0.000 1.302 90 V CB -0.292 31.494 31.823 -0.062 0.000 1.228 90 V HN 0.049 nan 8.190 nan 0.000 0.523 91 L N 1.244 122.331 121.223 -0.227 0.000 2.017 91 L HA -0.015 4.324 4.340 -0.002 0.000 0.208 91 L C 2.504 179.038 176.870 -0.560 0.000 1.073 91 L CA 2.178 56.825 54.840 -0.322 0.000 0.745 91 L CB -0.994 40.923 42.059 -0.237 0.000 0.894 91 L HN 0.530 nan 8.230 nan 0.000 0.432 92 G N -0.994 107.188 108.800 -1.030 0.000 2.426 92 G HA2 0.378 4.337 3.960 -0.002 0.000 0.214 92 G HA3 0.378 4.337 3.960 -0.002 0.000 0.214 92 G C 0.411 175.125 174.900 -0.310 0.000 1.156 92 G CA 0.724 45.255 45.100 -0.948 0.000 0.802 92 G HN 0.493 nan 8.290 nan 0.000 0.534 93 A N -1.352 121.335 122.820 -0.222 0.000 2.515 93 A HA 0.624 4.942 4.320 -0.002 0.000 0.292 93 A C -0.729 176.816 177.584 -0.066 0.000 1.065 93 A CA -0.040 51.941 52.037 -0.094 0.000 0.641 93 A CB 0.242 19.216 19.000 -0.043 0.000 1.306 93 A HN 0.517 nan 8.150 nan 0.000 0.441 94 S N 0.954 116.633 115.700 -0.035 0.000 2.489 94 S HA 0.435 4.904 4.470 -0.002 0.000 0.277 94 S C 0.036 174.638 174.600 0.002 0.000 1.230 94 S CA 0.133 58.322 58.200 -0.018 0.000 1.053 94 S CB -0.170 63.021 63.200 -0.014 0.000 0.955 94 S HN 0.717 nan 8.310 nan 0.000 0.488 95 E N 3.059 123.268 120.200 0.016 0.000 2.149 95 E HA -0.180 4.168 4.350 -0.002 0.000 0.191 95 E C 0.919 177.539 176.600 0.033 0.000 1.384 95 E CA 0.937 57.357 56.400 0.034 0.000 0.698 95 E CB -2.318 27.397 29.700 0.025 0.000 1.086 95 E HN 0.785 nan 8.360 nan 0.000 0.338 96 T N -0.027 114.546 114.554 0.032 0.000 2.737 96 T HA -0.158 4.191 4.350 -0.002 0.000 0.269 96 T C 2.003 176.686 174.700 -0.028 0.000 1.040 96 T CA 1.400 63.494 62.100 -0.009 0.000 1.142 96 T CB -0.018 68.828 68.868 -0.036 0.000 0.861 96 T HN 0.384 nan 8.240 nan 0.000 0.456 97 I N 1.220 121.793 120.570 0.005 0.000 2.226 97 I HA -0.186 3.983 4.170 -0.002 0.000 0.245 97 I C 2.948 179.156 176.117 0.152 0.000 1.100 97 I CA 1.149 62.477 61.300 0.046 0.000 1.374 97 I CB -0.547 37.506 38.000 0.089 0.000 1.057 97 I HN 0.219 nan 8.210 nan 0.000 0.413 98 A N 0.975 123.855 122.820 0.100 0.000 1.898 98 A HA -0.257 4.061 4.320 -0.002 0.000 0.216 98 A C 2.068 179.704 177.584 0.086 0.000 1.181 98 A CA 2.163 54.259 52.037 0.099 0.000 0.620 98 A CB -0.815 18.214 19.000 0.048 0.000 0.819 98 A HN 0.456 nan 8.150 nan 0.000 0.442 99 N N 0.352 119.078 118.700 0.043 0.000 2.094 99 N HA -0.151 4.588 4.740 -0.002 0.000 0.191 99 N C 1.470 176.980 175.510 0.000 0.000 1.023 99 N CA 2.044 55.105 53.050 0.019 0.000 0.857 99 N CB -0.407 38.080 38.487 0.001 0.000 1.013 99 N HN 0.544 nan 8.380 nan 0.000 0.426 100 I N -0.754 119.793 120.570 -0.038 0.000 2.113 100 I HA -0.310 3.858 4.170 -0.002 0.000 0.238 100 I C 1.603 177.613 176.117 -0.178 0.000 1.070 100 I CA 1.242 62.455 61.300 -0.145 0.000 1.332 100 I CB -0.445 37.392 38.000 -0.271 0.000 1.044 100 I HN 0.172 nan 8.210 nan 0.000 0.402 101 Y N 0.743 121.027 120.300 -0.027 0.000 2.224 101 Y HA -0.237 4.312 4.550 -0.002 0.000 0.289 101 Y C 2.865 178.778 175.900 0.023 0.000 1.146 101 Y CA 1.710 59.804 58.100 -0.009 0.000 1.182 101 Y CB -0.996 37.443 38.460 -0.035 0.000 0.983 101 Y HN 0.128 nan 8.280 nan 0.000 0.524 102 T N -1.018 113.623 114.554 0.145 0.000 2.708 102 T HA -0.179 4.169 4.350 -0.002 0.000 0.266 102 T C 1.959 176.727 174.700 0.113 0.000 1.037 102 T CA 2.026 64.198 62.100 0.119 0.000 1.146 102 T CB -0.574 68.341 68.868 0.078 0.000 0.865 102 T HN 0.349 nan 8.240 nan 0.000 0.435 103 T N 1.639 116.226 114.554 0.056 0.000 2.720 103 T HA -0.172 4.177 4.350 -0.002 0.000 0.268 103 T C 2.105 176.820 174.700 0.025 0.000 1.037 103 T CA 1.582 63.699 62.100 0.029 0.000 1.144 103 T CB -0.330 68.538 68.868 0.000 0.000 0.864 103 T HN 0.285 nan 8.240 nan 0.000 0.444 104 Q N 0.452 120.260 119.800 0.015 0.000 2.084 104 Q HA -0.140 4.199 4.340 -0.002 0.000 0.202 104 Q C 2.027 178.061 176.000 0.058 0.000 0.978 104 Q CA 1.664 57.474 55.803 0.011 0.000 0.844 104 Q CB -0.511 28.212 28.738 -0.024 0.000 0.898 104 Q HN 0.727 nan 8.270 nan 0.000 0.426 105 H N 0.082 119.161 119.070 0.016 0.000 2.293 105 H HA -0.085 4.470 4.556 -0.001 0.000 0.300 105 H C 1.810 177.145 175.328 0.013 0.000 1.082 105 H CA 1.752 57.815 56.048 0.025 0.000 1.308 105 H CB 0.248 30.035 29.762 0.042 0.000 1.375 105 H HN 0.223 nan 8.280 nan 0.000 0.495 106 R N 0.162 120.655 120.500 -0.011 0.000 2.091 106 R HA -0.155 4.184 4.340 -0.002 0.000 0.238 106 R C 2.594 178.838 176.300 -0.093 0.000 1.136 106 R CA 1.270 57.328 56.100 -0.070 0.000 0.959 106 R CB -0.679 29.628 30.300 0.011 0.000 0.856 106 R HN 0.293 nan 8.270 nan 0.000 0.437 107 L N 1.784 122.974 121.223 -0.055 0.000 2.046 107 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 107 L C 1.448 178.274 176.870 -0.073 0.000 1.077 107 L CA 1.913 56.724 54.840 -0.049 0.000 0.747 107 L CB -0.430 41.611 42.059 -0.028 0.000 0.896 107 L HN 0.030 nan 8.230 nan 0.000 0.432 108 D N -0.776 119.567 120.400 -0.096 0.000 2.219 108 D HA -0.139 4.500 4.640 -0.002 0.000 0.205 108 D C 1.736 177.954 176.300 -0.136 0.000 0.970 108 D CA 0.852 54.792 54.000 -0.100 0.000 0.851 108 D CB -0.004 40.748 40.800 -0.080 0.000 0.943 108 D HN 0.519 nan 8.370 nan 0.000 0.488 109 Q N -0.382 119.293 119.800 -0.209 0.000 2.320 109 Q HA 0.179 4.518 4.340 -0.002 0.000 0.201 109 Q C 1.049 176.985 176.000 -0.106 0.000 0.910 109 Q CA 0.283 55.975 55.803 -0.185 0.000 0.946 109 Q CB 0.904 29.474 28.738 -0.279 0.000 1.062 109 Q HN 0.288 nan 8.270 nan 0.000 0.503 110 G N 1.695 110.444 108.800 -0.084 0.000 2.179 110 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.257 110 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.257 110 G C 0.599 175.473 174.900 -0.044 0.000 1.010 110 G CA 0.740 45.809 45.100 -0.053 0.000 0.736 110 G HN 0.457 nan 8.290 nan 0.000 0.513 111 E N -0.596 119.573 120.200 -0.051 0.000 2.435 111 E HA 0.294 4.643 4.350 -0.002 0.000 0.195 111 E C 1.432 178.020 176.600 -0.020 0.000 1.029 111 E CA 0.957 57.338 56.400 -0.032 0.000 0.865 111 E CB 0.179 29.860 29.700 -0.032 0.000 0.833 111 E HN 0.897 nan 8.360 nan 0.000 0.510 112 I N -3.144 117.413 120.570 -0.022 0.000 3.195 112 I HA 0.426 4.595 4.170 -0.002 0.000 0.313 112 I C -0.353 175.756 176.117 -0.013 0.000 1.237 112 I CA -1.351 59.942 61.300 -0.012 0.000 0.963 112 I CB 2.068 40.064 38.000 -0.006 0.000 1.278 112 I HN -0.242 nan 8.210 nan 0.000 0.460 113 S N 1.781 117.477 115.700 -0.007 0.000 2.646 113 S HA 0.659 5.128 4.470 -0.002 0.000 0.276 113 S C 1.073 175.671 174.600 -0.003 0.000 1.222 113 S CA -0.131 58.065 58.200 -0.006 0.000 1.014 113 S CB 1.729 64.928 63.200 -0.002 0.000 0.991 113 S HN 1.043 nan 8.310 nan 0.000 0.533 114 A N 1.959 124.777 122.820 -0.003 0.000 1.948 114 A HA 0.055 4.374 4.320 -0.002 0.000 0.220 114 A C 2.154 179.745 177.584 0.012 0.000 1.177 114 A CA 2.008 54.046 52.037 0.003 0.000 0.636 114 A CB -1.863 17.140 19.000 0.003 0.000 0.815 114 A HN 1.179 nan 8.150 nan 0.000 0.449 115 G N -0.115 108.692 108.800 0.012 0.000 2.459 115 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.217 115 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.217 115 G C 1.161 176.070 174.900 0.015 0.000 1.183 115 G CA 1.210 46.319 45.100 0.015 0.000 0.776 115 G HN 0.509 nan 8.290 nan 0.000 0.552 116 D N 0.999 121.405 120.400 0.011 0.000 2.178 116 D HA 0.001 4.640 4.640 -0.002 0.000 0.202 116 D C 2.796 179.103 176.300 0.013 0.000 0.974 116 D CA 1.057 55.063 54.000 0.011 0.000 0.841 116 D CB -0.347 40.457 40.800 0.007 0.000 0.953 116 D HN 0.323 nan 8.370 nan 0.000 0.478 117 A N 1.564 124.391 122.820 0.010 0.000 1.858 117 A HA -0.065 4.254 4.320 -0.002 0.000 0.216 117 A C 2.405 180.001 177.584 0.020 0.000 1.190 117 A CA 2.317 54.360 52.037 0.009 0.000 0.617 117 A CB -0.900 18.101 19.000 0.003 0.000 0.827 117 A HN 0.225 nan 8.150 nan 0.000 0.443 118 A N -0.616 122.221 122.820 0.029 0.000 1.892 118 A HA -0.113 4.206 4.320 -0.002 0.000 0.218 118 A C 2.263 179.878 177.584 0.052 0.000 1.188 118 A CA 2.138 54.204 52.037 0.048 0.000 0.631 118 A CB -1.131 17.900 19.000 0.052 0.000 0.822 118 A HN 0.466 nan 8.150 nan 0.000 0.447 119 V N -0.575 119.362 119.914 0.038 0.000 2.343 119 V HA -0.221 3.897 4.120 -0.002 0.000 0.247 119 V C 2.567 178.685 176.094 0.040 0.000 1.051 119 V CA 1.999 64.322 62.300 0.037 0.000 1.036 119 V CB -0.584 31.253 31.823 0.024 0.000 0.654 119 V HN 0.397 nan 8.190 nan 0.000 0.451 120 V N -1.116 118.816 119.914 0.030 0.000 2.379 120 V HA -0.258 3.861 4.120 -0.002 0.000 0.245 120 V C 2.314 178.424 176.094 0.026 0.000 1.044 120 V CA 2.069 64.383 62.300 0.024 0.000 1.036 120 V CB -0.546 31.285 31.823 0.013 0.000 0.664 120 V HN 0.465 nan 8.190 nan 0.000 0.453 121 M N 0.264 119.880 119.600 0.027 0.000 2.086 121 M HA -0.151 4.328 4.480 -0.002 0.000 0.261 121 M C 2.199 178.539 176.300 0.067 0.000 1.067 121 M CA 2.113 57.425 55.300 0.020 0.000 1.116 121 M CB -0.943 31.668 32.600 0.019 0.000 1.348 121 M HN 0.363 nan 8.290 nan 0.000 0.407 122 T N -0.891 113.740 114.554 0.128 0.000 2.684 122 T HA -0.169 4.180 4.350 -0.002 0.000 0.267 122 T C 1.988 176.831 174.700 0.240 0.000 1.036 122 T CA 1.935 64.190 62.100 0.259 0.000 1.148 122 T CB -0.622 68.363 68.868 0.196 0.000 0.863 122 T HN 0.517 nan 8.240 nan 0.000 0.436 123 S N 0.828 116.606 115.700 0.130 0.000 2.382 123 S HA -0.070 4.399 4.470 -0.002 0.000 0.228 123 S C 2.332 176.983 174.600 0.085 0.000 1.027 123 S CA 1.335 59.596 58.200 0.103 0.000 0.991 123 S CB -0.488 62.748 63.200 0.061 0.000 0.823 123 S HN 0.516 nan 8.310 nan 0.000 0.469 124 A N 0.912 123.758 122.820 0.044 0.000 1.898 124 A HA -0.036 4.283 4.320 -0.002 0.000 0.216 124 A C 2.236 179.797 177.584 -0.038 0.000 1.181 124 A CA 1.270 53.301 52.037 -0.011 0.000 0.620 124 A CB -0.639 18.329 19.000 -0.054 0.000 0.819 124 A HN 0.537 nan 8.150 nan 0.000 0.442 125 Q N -0.467 119.315 119.800 -0.030 0.000 2.167 125 Q HA -0.057 4.282 4.340 -0.002 0.000 0.202 125 Q C 2.035 178.030 176.000 -0.008 0.000 0.970 125 Q CA 0.769 56.503 55.803 -0.115 0.000 0.855 125 Q CB -0.339 28.230 28.738 -0.281 0.000 0.911 125 Q HN 0.611 nan 8.270 nan 0.000 0.438 126 I N 0.461 121.134 120.570 0.171 0.000 2.315 126 I HA -0.195 3.974 4.170 -0.002 0.000 0.248 126 I C 1.840 178.073 176.117 0.193 0.000 1.117 126 I CA 1.277 62.729 61.300 0.254 0.000 1.404 126 I CB -0.926 37.229 38.000 0.259 0.000 1.071 126 I HN 0.158 nan 8.210 nan 0.000 0.419 127 T N 0.789 115.439 114.554 0.161 0.000 2.857 127 T HA -0.105 4.244 4.350 -0.002 0.000 0.266 127 T C 1.984 176.852 174.700 0.279 0.000 1.048 127 T CA 0.961 63.206 62.100 0.240 0.000 1.139 127 T CB 0.002 68.962 68.868 0.153 0.000 0.874 127 T HN 0.097 nan 8.240 nan 0.000 0.455 128 M N 1.095 120.721 119.600 0.042 0.000 2.080 128 M HA 0.019 4.498 4.480 -0.002 0.000 0.260 128 M C 2.648 179.163 176.300 0.358 0.000 1.068 128 M CA 1.508 56.743 55.300 -0.108 0.000 1.109 128 M CB -1.581 30.784 32.600 -0.391 0.000 1.342 128 M HN 0.369 nan 8.290 nan 0.000 0.405 129 G N -0.939 108.020 108.800 0.265 0.000 2.880 129 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.209 129 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.209 129 G C 1.523 176.582 174.900 0.265 0.000 1.157 129 G CA -0.015 45.307 45.100 0.371 0.000 0.779 129 G HN 0.259 nan 8.290 nan 0.000 0.539 130 M N 1.950 121.649 119.600 0.166 0.000 2.073 130 M HA -0.061 4.418 4.480 -0.002 0.000 0.258 130 M C -0.341 175.895 176.300 -0.107 0.000 1.070 130 M CA 1.673 56.988 55.300 0.025 0.000 1.103 130 M CB -1.152 31.451 32.600 0.004 0.000 1.321 130 M HN 0.117 nan 8.290 nan 0.000 0.405 131 P HA -0.159 nan 4.420 nan 0.000 0.220 131 P C 1.063 178.346 177.300 -0.029 0.000 1.148 131 P CA 1.483 64.414 63.100 -0.281 0.000 0.803 131 P CB -0.458 30.930 31.700 -0.520 0.000 0.782 132 Y N 0.905 121.268 120.300 0.106 0.000 2.220 132 Y HA -0.005 4.544 4.550 -0.002 0.000 0.291 132 Y C 2.938 178.816 175.900 -0.036 0.000 1.129 132 Y CA 1.209 59.336 58.100 0.044 0.000 1.161 132 Y CB -1.550 36.934 38.460 0.039 0.000 0.997 132 Y HN -0.050 nan 8.280 nan 0.000 0.522 133 A N -0.654 122.251 122.820 0.142 0.000 1.877 133 A HA -0.153 4.166 4.320 -0.002 0.000 0.216 133 A C 2.460 180.063 177.584 0.032 0.000 1.186 133 A CA 1.791 53.864 52.037 0.061 0.000 0.620 133 A CB -1.324 17.720 19.000 0.073 0.000 0.822 133 A HN 0.276 nan 8.150 nan 0.000 0.443 134 V N -0.235 119.696 119.914 0.029 0.000 2.407 134 V HA -0.201 3.918 4.120 -0.002 0.000 0.248 134 V C 2.609 178.725 176.094 0.036 0.000 1.055 134 V CA 2.889 65.202 62.300 0.021 0.000 1.049 134 V CB -0.807 31.017 31.823 0.003 0.000 0.662 134 V HN 0.655 nan 8.190 nan 0.000 0.455 135 T N -0.349 114.242 114.554 0.060 0.000 2.643 135 T HA -0.217 4.132 4.350 -0.002 0.000 0.264 135 T C 1.808 176.521 174.700 0.022 0.000 1.045 135 T CA 1.765 63.904 62.100 0.066 0.000 1.155 135 T CB -0.523 68.377 68.868 0.053 0.000 0.863 135 T HN 0.687 nan 8.240 nan 0.000 0.420 136 D N 1.138 121.524 120.400 -0.023 0.000 2.158 136 D HA -0.154 4.484 4.640 -0.002 0.000 0.197 136 D C 2.240 178.528 176.300 -0.020 0.000 0.995 136 D CA 1.403 55.371 54.000 -0.053 0.000 0.846 136 D CB -0.079 40.648 40.800 -0.120 0.000 0.941 136 D HN 0.385 nan 8.370 nan 0.000 0.456 137 A N 0.584 123.397 122.820 -0.011 0.000 1.969 137 A HA -0.111 4.208 4.320 -0.002 0.000 0.218 137 A C 2.472 180.043 177.584 -0.023 0.000 1.169 137 A CA 1.868 53.899 52.037 -0.011 0.000 0.635 137 A CB -0.596 18.403 19.000 -0.001 0.000 0.810 137 A HN 0.324 nan 8.150 nan 0.000 0.445 138 V N -3.502 116.403 119.914 -0.016 0.000 3.406 138 V HA 0.120 4.239 4.120 -0.002 0.000 0.263 138 V C 1.934 177.972 176.094 -0.094 0.000 1.172 138 V CA 1.279 63.553 62.300 -0.043 0.000 1.140 138 V CB -0.236 31.584 31.823 -0.004 0.000 0.784 138 V HN 0.247 nan 8.190 nan 0.000 0.467 139 L N 0.995 122.197 121.223 -0.035 0.000 2.307 139 L HA 0.455 4.794 4.340 -0.002 0.000 0.211 139 L C 2.629 179.481 176.870 -0.030 0.000 1.099 139 L CA 1.632 56.472 54.840 0.000 0.000 0.816 139 L CB -0.621 41.492 42.059 0.089 0.000 0.952 139 L HN 0.285 nan 8.230 nan 0.000 0.455 140 A N 0.750 123.548 122.820 -0.036 0.000 1.892 140 A HA -0.152 4.167 4.320 -0.002 0.000 0.218 140 A C -0.142 177.423 177.584 -0.032 0.000 1.188 140 A CA 2.042 54.070 52.037 -0.015 0.000 0.631 140 A CB -2.040 16.952 19.000 -0.014 0.000 0.822 140 A HN 0.403 nan 8.150 nan 0.000 0.447 141 P HA -0.085 nan 4.420 nan 0.000 0.231 141 P C 0.384 177.680 177.300 -0.007 0.000 1.158 141 P CA 1.212 64.249 63.100 -0.105 0.000 0.763 141 P CB -0.191 31.393 31.700 -0.194 0.000 0.805 142 H N -2.309 116.793 119.070 0.054 0.000 2.740 142 H HA 0.153 4.707 4.556 -0.002 0.000 0.265 142 H C 0.412 175.781 175.328 0.069 0.000 0.978 142 H CA -0.590 55.493 56.048 0.058 0.000 1.198 142 H CB 0.469 30.266 29.762 0.058 0.000 1.467 142 H HN -0.013 nan 8.280 nan 0.000 0.511 143 I N 2.382 123.058 120.570 0.177 0.000 2.352 143 I HA 0.185 4.354 4.170 -0.002 0.000 0.290 143 I C 1.098 177.289 176.117 0.123 0.000 1.036 143 I CA 0.166 61.552 61.300 0.144 0.000 1.336 143 I CB 0.613 38.689 38.000 0.127 0.000 1.407 143 I HN 0.138 nan 8.210 nan 0.000 0.497 144 G N 4.081 112.959 108.800 0.131 0.000 2.642 144 G HA2 0.615 4.574 3.960 -0.002 0.000 0.291 144 G HA3 0.615 4.574 3.960 -0.002 0.000 0.291 144 G C 0.166 175.140 174.900 0.125 0.000 1.345 144 G CA -0.676 44.504 45.100 0.133 0.000 1.043 144 G HN 0.730 nan 8.290 nan 0.000 0.528 145 G N -0.997 107.885 108.800 0.137 0.000 2.690 145 G HA2 0.356 4.315 3.960 -0.002 0.000 0.239 145 G HA3 0.356 4.315 3.960 -0.002 0.000 0.239 145 G C 0.032 174.976 174.900 0.072 0.000 1.233 145 G CA -0.263 44.908 45.100 0.117 0.000 0.847 145 G HN 0.592 nan 8.290 nan 0.000 0.588 146 E N -0.368 119.862 120.200 0.050 0.000 2.392 146 E HA 0.354 4.703 4.350 -0.002 0.000 0.264 146 E C 0.221 176.775 176.600 -0.078 0.000 1.024 146 E CA 0.165 56.559 56.400 -0.009 0.000 0.903 146 E CB 1.053 30.777 29.700 0.040 0.000 0.963 146 E HN 0.452 nan 8.360 nan 0.000 0.432 147 A N 3.206 125.907 122.820 -0.198 0.000 3.219 147 A HA 0.522 4.841 4.320 -0.002 0.000 0.314 147 A C 0.738 178.262 177.584 -0.099 0.000 1.081 147 A CA 0.177 52.080 52.037 -0.224 0.000 0.995 147 A CB -0.329 18.305 19.000 -0.609 0.000 1.067 147 A HN 0.833 nan 8.150 nan 0.000 0.533 148 G N 0.658 109.430 108.800 -0.048 0.000 2.574 148 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.301 148 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.301 148 G C 0.387 175.257 174.900 -0.050 0.000 1.166 148 G CA 0.377 45.457 45.100 -0.032 0.000 0.971 148 G HN 1.403 nan 8.290 nan 0.000 0.542 154 P HA 0.132 nan 4.420 nan 0.000 0.266 154 P C -2.228 175.067 177.300 -0.009 0.000 1.215 154 P CA -0.620 62.472 63.100 -0.013 0.000 0.763 154 P CB 0.229 31.922 31.700 -0.011 0.000 0.806 155 P HA 0.088 nan 4.420 nan 0.000 0.275 155 P C 0.661 177.956 177.300 -0.008 0.000 1.227 155 P CA -0.234 62.859 63.100 -0.011 0.000 0.781 155 P CB 1.008 32.696 31.700 -0.020 0.000 0.906 156 A N 3.355 126.175 122.820 -0.000 0.000 1.972 156 A HA -0.021 4.298 4.320 -0.002 0.000 0.219 156 A C 0.915 178.493 177.584 -0.010 0.000 1.169 156 A CA 1.343 53.379 52.037 -0.002 0.000 0.635 156 A CB -0.553 18.450 19.000 0.005 0.000 0.810 156 A HN 0.566 nan 8.150 nan 0.000 0.446 157 L N -2.442 118.774 121.223 -0.012 0.000 2.466 157 L HA 0.610 4.949 4.340 -0.002 0.000 0.258 157 L C -1.145 175.709 176.870 -0.027 0.000 0.973 157 L CA 0.048 54.875 54.840 -0.021 0.000 0.826 157 L CB 2.324 44.370 42.059 -0.021 0.000 1.372 157 L HN -0.065 nan 8.230 nan 0.000 0.409 158 T N 4.660 119.188 114.554 -0.042 0.000 2.848 158 T HA 0.658 5.007 4.350 -0.002 0.000 0.285 158 T C -0.956 173.688 174.700 -0.093 0.000 0.995 158 T CA -0.305 61.764 62.100 -0.053 0.000 0.970 158 T CB 1.156 69.994 68.868 -0.050 0.000 0.976 158 T HN 0.468 nan 8.240 nan 0.000 0.441 159 L N 4.235 125.382 121.223 -0.127 0.000 2.325 159 L HA 0.552 4.891 4.340 -0.002 0.000 0.281 159 L C -0.637 176.055 176.870 -0.296 0.000 1.004 159 L CA -0.976 53.691 54.840 -0.287 0.000 0.823 159 L CB 1.365 43.184 42.059 -0.399 0.000 1.236 159 L HN 0.453 nan 8.230 nan 0.000 0.415 160 I N 3.733 124.154 120.570 -0.247 0.000 2.306 160 I HA 0.277 4.446 4.170 -0.002 0.000 0.288 160 I C -0.194 175.865 176.117 -0.096 0.000 1.036 160 I CA -0.143 61.119 61.300 -0.064 0.000 1.221 160 I CB 0.511 38.571 38.000 0.098 0.000 1.385 160 I HN 0.327 nan 8.210 nan 0.000 0.472 161 F N 3.782 123.677 119.950 -0.091 0.000 2.379 161 F HA 0.230 4.756 4.527 -0.002 0.000 0.332 161 F C 1.021 176.909 175.800 0.147 0.000 1.096 161 F CA -0.332 57.625 58.000 -0.071 0.000 1.105 161 F CB 0.854 39.754 39.000 -0.166 0.000 1.189 161 F HN 0.350 nan 8.300 nan 0.000 0.515 162 D N 4.539 125.161 120.400 0.369 0.000 2.456 162 D HA 0.330 4.969 4.640 -0.002 0.000 0.219 162 D C -0.344 176.229 176.300 0.455 0.000 1.126 162 D CA 0.043 54.286 54.000 0.404 0.000 0.890 162 D CB 0.015 41.020 40.800 0.341 0.000 1.025 162 D HN 0.549 nan 8.370 nan 0.000 0.511 163 R N 1.270 122.010 120.500 0.400 0.000 1.324 163 R HA -0.168 4.171 4.340 -0.002 0.000 0.434 163 R C -0.521 175.898 176.300 0.200 0.000 1.325 163 R CA -0.107 56.153 56.100 0.266 0.000 1.172 163 R CB -0.707 29.678 30.300 0.142 0.000 3.276 163 R HN 0.627 nan 8.270 nan 0.000 0.517 164 H N 2.580 121.615 119.070 -0.059 0.000 2.573 164 H HA 0.257 4.812 4.556 -0.002 0.000 0.351 164 H C -1.892 173.203 175.328 -0.388 0.000 1.163 164 H CA -2.194 53.692 56.048 -0.270 0.000 1.205 164 H CB 2.060 31.603 29.762 -0.365 0.000 1.605 164 H HN 0.196 nan 8.280 nan 0.000 0.525 165 P HA -0.180 nan 4.420 nan 0.000 0.217 165 P C 1.653 178.900 177.300 -0.089 0.000 1.148 165 P CA 1.992 64.878 63.100 -0.356 0.000 0.834 165 P CB -0.135 31.349 31.700 -0.360 0.000 0.783 166 I N -4.389 116.276 120.570 0.159 0.000 2.700 166 I HA -0.145 4.024 4.170 -0.002 0.000 0.261 166 I C 1.934 178.069 176.117 0.030 0.000 1.219 166 I CA 1.371 62.724 61.300 0.088 0.000 1.463 166 I CB -0.952 37.080 38.000 0.053 0.000 1.092 166 I HN -0.176 nan 8.210 nan 0.000 0.452 167 A N 1.705 124.563 122.820 0.063 0.000 1.877 167 A HA 0.033 4.352 4.320 -0.002 0.000 0.216 167 A C 2.557 180.256 177.584 0.191 0.000 1.186 167 A CA 1.934 54.091 52.037 0.201 0.000 0.620 167 A CB -0.901 18.252 19.000 0.256 0.000 0.822 167 A HN 0.580 nan 8.150 nan 0.000 0.443 168 A N -1.517 121.324 122.820 0.034 0.000 1.975 168 A HA 0.263 4.582 4.320 -0.002 0.000 0.215 168 A C 1.743 179.237 177.584 -0.151 0.000 1.170 168 A CA 1.103 53.127 52.037 -0.021 0.000 0.656 168 A CB -0.209 18.820 19.000 0.049 0.000 0.821 168 A HN 0.354 nan 8.150 nan 0.000 0.449 169 L N -1.447 119.718 121.223 -0.098 0.000 2.509 169 L HA 0.218 4.557 4.340 -0.002 0.000 0.222 169 L C 1.682 178.496 176.870 -0.094 0.000 1.123 169 L CA 1.050 55.820 54.840 -0.116 0.000 0.856 169 L CB 0.103 42.193 42.059 0.051 0.000 0.985 169 L HN 0.489 nan 8.230 nan 0.000 0.456 170 L N -2.916 118.256 121.223 -0.085 0.000 2.603 170 L HA 0.099 4.438 4.340 -0.002 0.000 0.189 170 L C 2.094 178.887 176.870 -0.129 0.000 1.082 170 L CA 0.910 55.705 54.840 -0.076 0.000 0.921 170 L CB -0.350 41.665 42.059 -0.073 0.000 1.694 170 L HN -0.019 nan 8.230 nan 0.000 0.491 171 C N -0.069 119.118 119.300 -0.189 0.000 2.432 171 C HA -0.114 4.345 4.460 -0.002 0.000 0.277 171 C C 2.520 177.317 174.990 -0.321 0.000 1.249 171 C CA 1.139 59.934 59.018 -0.371 0.000 1.725 171 C CB -1.066 26.265 27.740 -0.682 0.000 2.028 171 C HN 0.627 nan 8.230 nan 0.000 0.477 172 Y N 0.880 121.111 120.300 -0.113 0.000 2.220 172 Y HA -0.017 4.532 4.550 -0.002 0.000 0.291 172 Y C 0.008 175.844 175.900 -0.107 0.000 1.129 172 Y CA 1.466 59.519 58.100 -0.078 0.000 1.161 172 Y CB -1.825 36.593 38.460 -0.071 0.000 0.997 172 Y HN 0.277 nan 8.280 nan 0.000 0.522 173 P HA -0.202 nan 4.420 nan 0.000 0.215 173 P C 1.363 178.678 177.300 0.025 0.000 1.153 173 P CA 2.345 65.408 63.100 -0.062 0.000 0.853 173 P CB -0.083 31.496 31.700 -0.202 0.000 0.788 174 A N -0.118 122.698 122.820 -0.007 0.000 1.902 174 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 174 A C 2.298 179.901 177.584 0.031 0.000 1.181 174 A CA 2.032 54.086 52.037 0.027 0.000 0.623 174 A CB -1.600 17.368 19.000 -0.052 0.000 0.818 174 A HN 0.181 nan 8.150 nan 0.000 0.443 175 A N -0.500 122.279 122.820 -0.068 0.000 1.902 175 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 175 A C 2.191 179.753 177.584 -0.037 0.000 1.181 175 A CA 1.488 53.473 52.037 -0.086 0.000 0.623 175 A CB -0.432 18.474 19.000 -0.157 0.000 0.818 175 A HN 0.363 nan 8.150 nan 0.000 0.443 176 R N -1.503 119.001 120.500 0.006 0.000 2.115 176 R HA -0.128 4.211 4.340 -0.002 0.000 0.230 176 R C 1.973 178.294 176.300 0.034 0.000 1.111 176 R CA 1.532 57.639 56.100 0.012 0.000 0.976 176 R CB -1.154 29.160 30.300 0.023 0.000 0.870 176 R HN 0.778 nan 8.270 nan 0.000 0.445 177 Y N 1.548 121.819 120.300 -0.047 0.000 2.165 177 Y HA -0.149 4.400 4.550 -0.002 0.000 0.286 177 Y C 1.916 177.773 175.900 -0.070 0.000 1.155 177 Y CA 1.361 59.431 58.100 -0.050 0.000 1.164 177 Y CB -0.506 37.918 38.460 -0.060 0.000 0.978 177 Y HN -0.069 nan 8.280 nan 0.000 0.513 178 L N -0.312 120.704 121.223 -0.345 0.000 2.275 178 L HA -0.167 4.172 4.340 -0.002 0.000 0.215 178 L C 1.915 178.629 176.870 -0.259 0.000 1.119 178 L CA 0.691 55.281 54.840 -0.418 0.000 0.790 178 L CB -0.429 41.481 42.059 -0.248 0.000 0.919 178 L HN 0.296 nan 8.230 nan 0.000 0.443 179 M N -0.696 118.809 119.600 -0.159 0.000 2.561 179 M HA 0.178 4.657 4.480 -0.002 0.000 0.238 179 M C 1.560 177.804 176.300 -0.093 0.000 1.131 179 M CA 0.773 56.012 55.300 -0.102 0.000 1.046 179 M CB -0.405 32.160 32.600 -0.059 0.000 1.532 179 M HN 0.387 nan 8.290 nan 0.000 0.497 180 G N 0.700 109.429 108.800 -0.120 0.000 2.179 180 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.260 180 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.260 180 G C 0.776 175.663 174.900 -0.022 0.000 0.977 180 G CA 0.734 45.788 45.100 -0.077 0.000 0.641 180 G HN 0.558 nan 8.290 nan 0.000 0.533 181 S N -1.557 114.138 115.700 -0.008 0.000 2.597 181 S HA 0.708 5.177 4.470 -0.002 0.000 0.224 181 S C 0.267 174.896 174.600 0.048 0.000 0.955 181 S CA 0.838 59.045 58.200 0.011 0.000 0.933 181 S CB 0.478 63.673 63.200 -0.009 0.000 0.788 181 S HN 0.879 nan 8.310 nan 0.000 0.488 182 M N 2.224 121.879 119.600 0.092 0.000 2.470 182 M HA 0.431 4.910 4.480 -0.002 0.000 0.285 182 M C -1.125 175.297 176.300 0.204 0.000 1.213 182 M CA -0.109 55.275 55.300 0.141 0.000 0.901 182 M CB 2.129 34.825 32.600 0.159 0.000 1.718 182 M HN 0.202 nan 8.290 nan 0.000 0.469 183 T N 1.077 115.719 114.554 0.146 0.000 2.928 183 T HA 0.574 4.923 4.350 -0.002 0.000 0.284 183 T C -2.221 172.476 174.700 -0.005 0.000 1.008 183 T CA -1.541 60.629 62.100 0.115 0.000 1.057 183 T CB 0.982 69.884 68.868 0.057 0.000 1.018 183 T HN 0.592 nan 8.240 nan 0.000 0.493 184 P HA -0.142 nan 4.420 nan 0.000 0.218 184 P C 1.155 178.335 177.300 -0.201 0.000 1.148 184 P CA 1.163 64.020 63.100 -0.405 0.000 0.822 184 P CB 0.190 31.623 31.700 -0.444 0.000 0.784 185 Q N 0.132 119.835 119.800 -0.162 0.000 2.170 185 Q HA -0.059 4.280 4.340 -0.002 0.000 0.203 185 Q C 2.437 178.432 176.000 -0.008 0.000 0.976 185 Q CA 1.990 57.745 55.803 -0.081 0.000 0.858 185 Q CB -1.030 27.711 28.738 0.005 0.000 0.907 185 Q HN 0.251 nan 8.270 nan 0.000 0.433 186 A N -0.109 122.712 122.820 0.002 0.000 1.897 186 A HA -0.091 4.228 4.320 -0.002 0.000 0.215 186 A C 2.278 179.939 177.584 0.129 0.000 1.181 186 A CA 1.127 53.177 52.037 0.022 0.000 0.620 186 A CB -0.640 18.415 19.000 0.090 0.000 0.821 186 A HN 0.210 nan 8.150 nan 0.000 0.443 187 V N 0.421 120.434 119.914 0.165 0.000 2.332 187 V HA -0.266 3.853 4.120 -0.002 0.000 0.248 187 V C 2.498 178.690 176.094 0.163 0.000 1.055 187 V CA 1.955 64.400 62.300 0.242 0.000 1.038 187 V CB -0.804 31.103 31.823 0.141 0.000 0.651 187 V HN 0.560 nan 8.190 nan 0.000 0.450 188 L N -0.066 121.169 121.223 0.019 0.000 2.217 188 L HA -0.064 4.274 4.340 -0.002 0.000 0.211 188 L C 2.647 179.509 176.870 -0.013 0.000 1.107 188 L CA 1.130 55.927 54.840 -0.072 0.000 0.783 188 L CB -0.716 41.274 42.059 -0.116 0.000 0.919 188 L HN 0.366 nan 8.230 nan 0.000 0.442 189 A N -0.193 122.608 122.820 -0.032 0.000 1.969 189 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 189 A C 1.948 179.445 177.584 -0.144 0.000 1.169 189 A CA 1.235 53.200 52.037 -0.120 0.000 0.635 189 A CB -0.504 18.357 19.000 -0.232 0.000 0.810 189 A HN 0.271 nan 8.150 nan 0.000 0.445 190 F N -0.480 119.469 119.950 -0.002 0.000 2.128 190 F HA -0.078 4.448 4.527 -0.002 0.000 0.295 190 F C 2.461 178.253 175.800 -0.013 0.000 1.100 190 F CA 1.216 59.217 58.000 0.002 0.000 1.260 190 F CB -0.708 38.298 39.000 0.010 0.000 1.009 190 F HN 0.007 nan 8.300 nan 0.000 0.476 191 V N 0.213 120.216 119.914 0.148 0.000 2.282 191 V HA -0.364 3.755 4.120 -0.002 0.000 0.249 191 V C 2.571 178.678 176.094 0.022 0.000 1.057 191 V CA 1.994 64.316 62.300 0.036 0.000 1.032 191 V CB -1.375 30.404 31.823 -0.074 0.000 0.645 191 V HN 0.365 nan 8.190 nan 0.000 0.447 192 A N -1.053 121.775 122.820 0.013 0.000 2.125 192 A HA -0.073 4.246 4.320 -0.002 0.000 0.219 192 A C 1.987 179.584 177.584 0.020 0.000 1.156 192 A CA 1.397 53.443 52.037 0.015 0.000 0.671 192 A CB -0.404 18.603 19.000 0.012 0.000 0.794 192 A HN 0.568 nan 8.150 nan 0.000 0.459 193 L N -0.350 120.895 121.223 0.037 0.000 2.640 193 L HA 0.290 4.629 4.340 -0.002 0.000 0.230 193 L C -0.128 176.777 176.870 0.059 0.000 1.123 193 L CA -0.377 54.489 54.840 0.044 0.000 0.900 193 L CB 0.071 42.159 42.059 0.048 0.000 1.146 193 L HN 0.243 nan 8.230 nan 0.000 0.484 194 I N 3.412 124.016 120.570 0.057 0.000 2.587 194 I HA 0.035 4.204 4.170 -0.002 0.000 0.284 194 I C -1.582 174.554 176.117 0.032 0.000 1.134 194 I CA -1.480 59.850 61.300 0.049 0.000 1.410 194 I CB 0.255 38.277 38.000 0.037 0.000 1.392 194 I HN -0.096 nan 8.210 nan 0.000 0.545 195 P HA 0.117 nan 4.420 nan 0.000 0.268 195 P C -2.522 174.787 177.300 0.015 0.000 1.208 195 P CA -1.151 61.957 63.100 0.014 0.000 0.777 195 P CB -0.384 31.317 31.700 0.002 0.000 0.875 196 P HA 0.017 nan 4.420 nan 0.000 0.264 196 P C -0.153 177.155 177.300 0.014 0.000 1.183 196 P CA 0.653 63.759 63.100 0.011 0.000 0.763 196 P CB -0.165 31.541 31.700 0.009 0.000 0.807 197 T N 4.509 119.068 114.554 0.009 0.000 2.784 197 T HA 0.149 4.498 4.350 -0.002 0.000 0.291 197 T C 0.644 175.357 174.700 0.022 0.000 0.942 197 T CA -0.136 61.968 62.100 0.007 0.000 1.161 197 T CB -0.322 68.528 68.868 -0.030 0.000 0.885 197 T HN 0.171 nan 8.240 nan 0.000 0.534 198 L N 5.288 126.538 121.223 0.045 0.000 2.464 198 L HA 0.300 4.639 4.340 -0.002 0.000 0.264 198 L C -1.863 175.060 176.870 0.089 0.000 1.199 198 L CA -2.194 52.687 54.840 0.068 0.000 0.818 198 L CB 0.001 42.114 42.059 0.089 0.000 1.102 198 L HN 0.340 nan 8.230 nan 0.000 0.473 199 P HA 0.108 nan 4.420 nan 0.000 0.272 199 P C 0.388 177.791 177.300 0.172 0.000 1.223 199 P CA 0.214 63.390 63.100 0.127 0.000 0.784 199 P CB 0.701 32.466 31.700 0.109 0.000 0.923 200 G N 0.821 109.763 108.800 0.237 0.000 2.176 200 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.252 200 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.252 200 G C 0.082 175.182 174.900 0.334 0.000 1.024 200 G CA 0.002 45.257 45.100 0.259 0.000 0.755 200 G HN 0.565 nan 8.290 nan 0.000 0.507 201 T N 1.987 116.737 114.554 0.327 0.000 2.992 201 T HA 0.317 4.665 4.350 -0.002 0.000 0.299 201 T C 0.333 175.254 174.700 0.369 0.000 1.027 201 T CA -0.322 61.968 62.100 0.318 0.000 1.001 201 T CB 0.107 69.028 68.868 0.090 0.000 1.005 201 T HN 0.370 nan 8.240 nan 0.000 0.599 202 N N 4.160 123.160 118.700 0.500 0.000 2.426 202 N HA 0.335 5.074 4.740 -0.002 0.000 0.257 202 N C -0.531 175.295 175.510 0.527 0.000 1.002 202 N CA -0.257 53.135 53.050 0.570 0.000 0.942 202 N CB 1.631 40.424 38.487 0.510 0.000 1.112 202 N HN 0.503 nan 8.380 nan 0.000 0.499 203 I N 2.026 122.838 120.570 0.404 0.000 2.378 203 I HA 0.229 4.398 4.170 -0.002 0.000 0.291 203 I C -0.129 176.200 176.117 0.352 0.000 0.992 203 I CA -0.959 60.536 61.300 0.324 0.000 1.154 203 I CB 1.859 39.920 38.000 0.101 0.000 1.315 203 I HN 0.021 nan 8.210 nan 0.000 0.448 204 V N 7.528 127.644 119.914 0.336 0.000 2.304 204 V HA 0.345 4.463 4.120 -0.002 0.000 0.269 204 V C 0.401 176.630 176.094 0.224 0.000 1.036 204 V CA -0.382 62.093 62.300 0.291 0.000 0.840 204 V CB 0.797 32.755 31.823 0.225 0.000 1.036 204 V HN 0.521 nan 8.190 nan 0.000 0.466 205 L N 3.389 124.725 121.223 0.189 0.000 2.469 205 L HA 0.777 5.116 4.340 -0.002 0.000 0.253 205 L C 0.991 177.967 176.870 0.177 0.000 1.143 205 L CA -0.241 54.682 54.840 0.138 0.000 0.804 205 L CB 0.862 42.996 42.059 0.124 0.000 1.214 205 L HN 0.671 nan 8.230 nan 0.000 0.476 206 G N -0.728 108.164 108.800 0.154 0.000 2.511 206 G HA2 0.710 4.669 3.960 -0.002 0.000 0.318 206 G HA3 0.710 4.669 3.960 -0.002 0.000 0.318 206 G C -1.648 173.346 174.900 0.157 0.000 1.210 206 G CA -0.477 44.811 45.100 0.312 0.000 0.969 206 G HN 0.727 nan 8.290 nan 0.000 0.484 207 A N 0.081 123.029 122.820 0.214 0.000 2.353 207 A HA 0.749 5.068 4.320 -0.002 0.000 0.299 207 A C -1.485 176.155 177.584 0.094 0.000 1.089 207 A CA -0.483 51.615 52.037 0.100 0.000 0.736 207 A CB 1.616 20.663 19.000 0.077 0.000 1.195 207 A HN 1.412 nan 8.150 nan 0.000 0.447 208 L N 4.129 125.359 121.223 0.012 0.000 2.641 208 L HA 0.602 4.941 4.340 -0.002 0.000 0.261 208 L C -2.649 174.222 176.870 0.003 0.000 0.926 208 L CA -1.054 53.781 54.840 -0.009 0.000 0.917 208 L CB 2.232 44.222 42.059 -0.115 0.000 1.361 208 L HN 0.541 nan 8.230 nan 0.000 0.417 209 P HA 0.053 nan 4.420 nan 0.000 0.265 209 P C 0.393 177.737 177.300 0.074 0.000 1.193 209 P CA 0.082 63.209 63.100 0.045 0.000 0.765 209 P CB 0.960 32.683 31.700 0.038 0.000 0.823 210 E N 2.383 122.629 120.200 0.076 0.000 2.086 210 E HA -0.309 4.039 4.350 -0.002 0.000 0.205 210 E C 1.361 178.009 176.600 0.081 0.000 1.027 210 E CA 2.238 58.691 56.400 0.089 0.000 0.830 210 E CB -0.108 29.620 29.700 0.047 0.000 0.751 210 E HN 0.586 nan 8.360 nan 0.000 0.456 211 D N -0.159 120.274 120.400 0.053 0.000 2.104 211 D HA -0.246 4.392 4.640 -0.002 0.000 0.194 211 D C 1.937 178.272 176.300 0.058 0.000 0.994 211 D CA 1.066 55.092 54.000 0.043 0.000 0.830 211 D CB -0.583 40.235 40.800 0.030 0.000 0.959 211 D HN 0.218 nan 8.370 nan 0.000 0.452 212 R N -0.348 120.192 120.500 0.067 0.000 2.189 212 R HA -0.073 4.266 4.340 -0.002 0.000 0.223 212 R C 2.457 178.824 176.300 0.113 0.000 1.092 212 R CA 0.782 56.924 56.100 0.070 0.000 0.989 212 R CB -0.473 29.860 30.300 0.054 0.000 0.876 212 R HN 0.568 nan 8.270 nan 0.000 0.457 213 H N 0.571 119.639 119.070 -0.003 0.000 2.307 213 H HA 0.011 4.566 4.556 -0.002 0.000 0.303 213 H C 2.160 177.484 175.328 -0.007 0.000 1.073 213 H CA 1.130 57.167 56.048 -0.018 0.000 1.338 213 H CB 0.172 29.913 29.762 -0.035 0.000 1.389 213 H HN 0.031 nan 8.280 nan 0.000 0.503 214 I N 1.160 121.759 120.570 0.049 0.000 2.151 214 I HA -0.319 3.849 4.170 -0.002 0.000 0.243 214 I C 1.877 178.003 176.117 0.015 0.000 1.080 214 I CA 1.509 62.791 61.300 -0.030 0.000 1.339 214 I CB -0.346 37.642 38.000 -0.020 0.000 1.039 214 I HN 0.383 nan 8.210 nan 0.000 0.409 215 D N 0.775 121.199 120.400 0.040 0.000 2.104 215 D HA -0.170 4.469 4.640 -0.002 0.000 0.194 215 D C 2.339 178.667 176.300 0.046 0.000 0.994 215 D CA 1.328 55.351 54.000 0.037 0.000 0.830 215 D CB -0.295 40.528 40.800 0.039 0.000 0.959 215 D HN 0.326 nan 8.370 nan 0.000 0.452 216 R N -0.209 120.336 120.500 0.074 0.000 2.075 216 R HA -0.058 4.281 4.340 -0.002 0.000 0.232 216 R C 2.247 178.594 176.300 0.079 0.000 1.126 216 R CA 0.467 56.614 56.100 0.079 0.000 0.963 216 R CB -0.479 29.880 30.300 0.099 0.000 0.858 216 R HN 0.142 nan 8.270 nan 0.000 0.435 217 L N 0.997 122.272 121.223 0.088 0.000 2.083 217 L HA -0.077 4.261 4.340 -0.002 0.000 0.209 217 L C 2.186 179.074 176.870 0.029 0.000 1.083 217 L CA 1.786 56.664 54.840 0.063 0.000 0.752 217 L CB -0.599 41.458 42.059 -0.004 0.000 0.899 217 L HN 0.136 nan 8.230 nan 0.000 0.433 218 A N -0.861 121.969 122.820 0.018 0.000 1.969 218 A HA -0.136 4.183 4.320 -0.002 0.000 0.218 218 A C 2.156 179.744 177.584 0.007 0.000 1.169 218 A CA 1.406 53.446 52.037 0.005 0.000 0.635 218 A CB -0.376 18.627 19.000 0.005 0.000 0.810 218 A HN 0.392 nan 8.150 nan 0.000 0.445 219 K N -0.104 120.307 120.400 0.018 0.000 2.005 219 K HA -0.032 4.287 4.320 -0.002 0.000 0.206 219 K C 1.219 177.828 176.600 0.015 0.000 1.044 219 K CA 0.594 56.891 56.287 0.017 0.000 0.942 219 K CB -0.502 32.012 32.500 0.024 0.000 0.727 219 K HN 0.434 nan 8.250 nan 0.000 0.439 220 R N 2.331 122.846 120.500 0.026 0.000 2.272 220 R HA 0.030 4.369 4.340 -0.002 0.000 0.334 220 R C -0.832 175.472 176.300 0.006 0.000 1.117 220 R CA 0.139 56.254 56.100 0.026 0.000 0.966 220 R CB 0.139 30.468 30.300 0.049 0.000 1.049 220 R HN -0.070 nan 8.270 nan 0.000 0.477 221 Q N 4.003 123.794 119.800 -0.015 0.000 2.413 221 Q HA 0.252 4.591 4.340 -0.002 0.000 0.258 221 Q C -0.732 175.236 176.000 -0.054 0.000 1.037 221 Q CA -0.417 55.355 55.803 -0.053 0.000 0.764 221 Q CB 0.997 29.699 28.738 -0.060 0.000 1.217 221 Q HN 0.503 nan 8.270 nan 0.000 0.490 222 R N 2.734 123.195 120.500 -0.064 0.000 2.863 222 R HA 0.208 4.547 4.340 -0.002 0.000 0.273 222 R C -1.907 174.359 176.300 -0.057 0.000 1.057 222 R CA -1.303 54.774 56.100 -0.039 0.000 1.191 222 R CB 0.051 30.341 30.300 -0.016 0.000 1.104 222 R HN 0.487 nan 8.270 nan 0.000 0.519 223 P HA -0.023 nan 4.420 nan 0.000 0.265 223 P C 0.117 177.401 177.300 -0.027 0.000 1.222 223 P CA 0.580 63.670 63.100 -0.016 0.000 0.767 223 P CB 0.597 32.305 31.700 0.013 0.000 0.801 224 G N 2.101 110.872 108.800 -0.049 0.000 2.148 224 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.254 224 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.254 224 G C 0.009 174.842 174.900 -0.112 0.000 0.981 224 G CA 0.160 45.234 45.100 -0.044 0.000 0.670 224 G HN 0.691 nan 8.290 nan 0.000 0.528 225 E N 0.040 120.087 120.200 -0.254 0.000 2.216 225 E HA 0.646 4.995 4.350 -0.002 0.000 0.279 225 E C 0.263 176.549 176.600 -0.523 0.000 0.997 225 E CA -0.927 55.079 56.400 -0.657 0.000 0.817 225 E CB 0.632 29.977 29.700 -0.591 0.000 1.096 225 E HN 0.376 nan 8.360 nan 0.000 0.393 226 R N 2.896 123.008 120.500 -0.647 0.000 2.562 226 R HA 0.312 4.651 4.340 -0.002 0.000 0.298 226 R C -0.895 175.292 176.300 -0.189 0.000 0.961 226 R CA -0.996 54.949 56.100 -0.258 0.000 0.881 226 R CB 1.281 31.531 30.300 -0.084 0.000 1.159 226 R HN 0.447 nan 8.270 nan 0.000 0.450 227 L N 2.665 123.826 121.223 -0.102 0.000 2.534 227 L HA 0.076 4.415 4.340 -0.002 0.000 0.271 227 L C -0.595 176.299 176.870 0.039 0.000 1.178 227 L CA 0.966 55.786 54.840 -0.033 0.000 0.907 227 L CB 0.143 42.186 42.059 -0.027 0.000 1.164 227 L HN 0.533 nan 8.230 nan 0.000 0.482 228 D N 4.774 125.233 120.400 0.099 0.000 2.346 228 D HA 0.124 4.763 4.640 -0.002 0.000 0.255 228 D C 0.729 177.086 176.300 0.094 0.000 1.276 228 D CA -0.458 53.616 54.000 0.124 0.000 0.941 228 D CB 0.789 41.712 40.800 0.205 0.000 1.199 228 D HN 0.365 nan 8.370 nan 0.000 0.537 229 L N 2.054 123.304 121.223 0.046 0.000 2.265 229 L HA -0.043 4.296 4.340 -0.002 0.000 0.215 229 L C 2.201 179.078 176.870 0.011 0.000 1.117 229 L CA 1.203 56.051 54.840 0.013 0.000 0.782 229 L CB -1.513 40.545 42.059 -0.001 0.000 0.914 229 L HN 0.431 nan 8.230 nan 0.000 0.441 230 A N -0.553 122.282 122.820 0.025 0.000 1.872 230 A HA -0.231 4.088 4.320 -0.002 0.000 0.214 230 A C 2.282 179.876 177.584 0.016 0.000 1.187 230 A CA 1.615 53.658 52.037 0.010 0.000 0.614 230 A CB -0.416 18.589 19.000 0.008 0.000 0.826 230 A HN 0.323 nan 8.150 nan 0.000 0.442 231 M N -0.528 119.105 119.600 0.056 0.000 2.149 231 M HA -0.085 4.394 4.480 -0.002 0.000 0.261 231 M C 1.802 178.149 176.300 0.079 0.000 1.064 231 M CA 1.548 56.898 55.300 0.083 0.000 1.102 231 M CB -0.747 31.950 32.600 0.162 0.000 1.369 231 M HN 0.322 nan 8.290 nan 0.000 0.408 232 L N 0.317 121.577 121.223 0.062 0.000 2.046 232 L HA -0.021 4.318 4.340 -0.002 0.000 0.208 232 L C 2.327 179.160 176.870 -0.062 0.000 1.077 232 L CA 2.240 57.053 54.840 -0.044 0.000 0.747 232 L CB -1.251 40.735 42.059 -0.121 0.000 0.896 232 L HN 0.350 nan 8.230 nan 0.000 0.432 233 A N -0.681 122.117 122.820 -0.037 0.000 1.898 233 A HA -0.073 4.246 4.320 -0.002 0.000 0.216 233 A C 2.434 179.998 177.584 -0.034 0.000 1.181 233 A CA 1.681 53.699 52.037 -0.031 0.000 0.620 233 A CB -1.117 17.866 19.000 -0.027 0.000 0.819 233 A HN 0.557 nan 8.150 nan 0.000 0.442 234 A N -0.468 122.328 122.820 -0.040 0.000 1.902 234 A HA -0.067 4.252 4.320 -0.002 0.000 0.217 234 A C 2.072 179.612 177.584 -0.074 0.000 1.181 234 A CA 1.715 53.715 52.037 -0.061 0.000 0.623 234 A CB -0.509 18.453 19.000 -0.064 0.000 0.818 234 A HN 0.543 nan 8.150 nan 0.000 0.443 235 I N -0.404 120.125 120.570 -0.068 0.000 2.439 235 I HA -0.114 4.055 4.170 -0.002 0.000 0.251 235 I C 2.350 178.481 176.117 0.023 0.000 1.139 235 I CA 1.123 62.367 61.300 -0.093 0.000 1.438 235 I CB -0.350 37.564 38.000 -0.144 0.000 1.085 235 I HN 0.230 nan 8.210 nan 0.000 0.427 236 R N -0.257 120.251 120.500 0.015 0.000 2.096 236 R HA -0.154 4.185 4.340 -0.002 0.000 0.235 236 R C 2.454 178.782 176.300 0.047 0.000 1.127 236 R CA 1.522 57.657 56.100 0.057 0.000 0.968 236 R CB -0.405 29.927 30.300 0.052 0.000 0.861 236 R HN 0.342 nan 8.270 nan 0.000 0.440 237 R N 0.654 121.153 120.500 -0.001 0.000 2.073 237 R HA -0.079 4.260 4.340 -0.002 0.000 0.229 237 R C 1.975 178.245 176.300 -0.050 0.000 1.120 237 R CA 1.138 57.223 56.100 -0.025 0.000 0.967 237 R CB -0.121 30.151 30.300 -0.048 0.000 0.862 237 R HN 0.018 nan 8.270 nan 0.000 0.436 238 V N 0.499 120.357 119.914 -0.093 0.000 2.287 238 V HA -0.263 3.855 4.120 -0.002 0.000 0.248 238 V C 1.937 177.903 176.094 -0.212 0.000 1.053 238 V CA 1.815 64.002 62.300 -0.187 0.000 1.027 238 V CB -0.672 30.979 31.823 -0.286 0.000 0.646 238 V HN 0.346 nan 8.190 nan 0.000 0.447 239 Y N 1.223 121.463 120.300 -0.101 0.000 2.274 239 Y HA -0.093 4.456 4.550 -0.002 0.000 0.290 239 Y C 2.457 178.329 175.900 -0.046 0.000 1.145 239 Y CA 1.494 59.551 58.100 -0.072 0.000 1.203 239 Y CB -0.949 37.474 38.460 -0.063 0.000 0.984 239 Y HN 0.271 nan 8.280 nan 0.000 0.533 240 G N -0.374 108.481 108.800 0.091 0.000 2.404 240 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.215 240 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.215 240 G C 1.657 176.564 174.900 0.012 0.000 1.174 240 G CA 0.848 45.979 45.100 0.052 0.000 0.780 240 G HN 0.343 nan 8.290 nan 0.000 0.537 241 L N -0.139 121.066 121.223 -0.030 0.000 2.079 241 L HA -0.063 4.276 4.340 -0.002 0.000 0.210 241 L C 2.703 179.533 176.870 -0.067 0.000 1.081 241 L CA 0.617 55.423 54.840 -0.057 0.000 0.752 241 L CB -0.471 41.531 42.059 -0.096 0.000 0.896 241 L HN 0.254 nan 8.230 nan 0.000 0.433 242 L N 0.384 121.555 121.223 -0.087 0.000 1.989 242 L HA -0.179 4.160 4.340 -0.002 0.000 0.211 242 L C 2.682 179.534 176.870 -0.031 0.000 1.071 242 L CA 2.127 56.910 54.840 -0.094 0.000 0.749 242 L CB -0.749 41.230 42.059 -0.134 0.000 0.890 242 L HN 0.134 nan 8.230 nan 0.000 0.431 243 A N -0.257 122.570 122.820 0.011 0.000 1.883 243 A HA -0.256 4.063 4.320 -0.002 0.000 0.217 243 A C 2.078 179.680 177.584 0.030 0.000 1.186 243 A CA 2.057 54.109 52.037 0.025 0.000 0.624 243 A CB -0.966 18.062 19.000 0.047 0.000 0.822 243 A HN 0.645 nan 8.150 nan 0.000 0.444 244 N N -0.273 118.448 118.700 0.034 0.000 2.223 244 N HA -0.094 4.645 4.740 -0.002 0.000 0.185 244 N C 1.666 177.238 175.510 0.103 0.000 1.016 244 N CA 1.819 54.906 53.050 0.061 0.000 0.863 244 N CB -0.756 37.757 38.487 0.043 0.000 0.983 244 N HN 0.552 nan 8.380 nan 0.000 0.429 245 T N 0.444 115.038 114.554 0.066 0.000 2.737 245 T HA -0.018 4.331 4.350 -0.002 0.000 0.265 245 T C 2.180 176.990 174.700 0.183 0.000 1.038 245 T CA 0.747 62.924 62.100 0.128 0.000 1.144 245 T CB -0.340 68.513 68.868 -0.025 0.000 0.866 245 T HN -0.042 nan 8.240 nan 0.000 0.434 246 V N 1.750 121.709 119.914 0.076 0.000 2.255 246 V HA -0.204 3.915 4.120 -0.002 0.000 0.247 246 V C 2.659 178.791 176.094 0.064 0.000 1.051 246 V CA 1.885 64.210 62.300 0.041 0.000 1.018 246 V CB -0.608 31.199 31.823 -0.026 0.000 0.641 246 V HN 0.264 nan 8.190 nan 0.000 0.445 247 R N -0.216 120.327 120.500 0.072 0.000 2.082 247 R HA -0.245 4.094 4.340 -0.002 0.000 0.234 247 R C 2.304 178.674 176.300 0.116 0.000 1.136 247 R CA 2.421 58.565 56.100 0.073 0.000 0.935 247 R CB -1.210 29.136 30.300 0.077 0.000 0.842 247 R HN 0.584 nan 8.270 nan 0.000 0.430 248 Y N 0.640 120.968 120.300 0.047 0.000 2.102 248 Y HA -0.261 4.288 4.550 -0.001 0.000 0.280 248 Y C 1.780 177.723 175.900 0.071 0.000 1.178 248 Y CA 2.275 60.413 58.100 0.063 0.000 1.146 248 Y CB -0.374 38.158 38.460 0.120 0.000 0.968 248 Y HN 0.132 nan 8.280 nan 0.000 0.504 249 L N -0.101 121.172 121.223 0.084 0.000 2.056 249 L HA -0.236 4.102 4.340 -0.002 0.000 0.207 249 L C 2.493 179.321 176.870 -0.069 0.000 1.078 249 L CA 1.629 56.452 54.840 -0.028 0.000 0.749 249 L CB -0.634 41.512 42.059 0.145 0.000 0.901 249 L HN 0.312 nan 8.230 nan 0.000 0.433 250 Q N -1.148 118.637 119.800 -0.025 0.000 2.291 250 Q HA -0.125 4.214 4.340 -0.002 0.000 0.205 250 Q C 1.748 177.718 176.000 -0.050 0.000 0.970 250 Q CA 0.846 56.631 55.803 -0.030 0.000 0.876 250 Q CB -0.055 28.675 28.738 -0.014 0.000 0.935 250 Q HN 0.512 nan 8.270 nan 0.000 0.455 251 C N 0.545 119.799 119.300 -0.077 0.000 2.480 251 C HA 0.303 4.762 4.460 -0.002 0.000 0.317 251 C C 1.328 176.237 174.990 -0.136 0.000 1.300 251 C CA 0.289 59.256 59.018 -0.085 0.000 1.706 251 C CB -1.120 26.580 27.740 -0.067 0.000 1.840 251 C HN 0.754 nan 8.230 nan 0.000 0.596 252 G N 0.828 109.538 108.800 -0.151 0.000 2.137 252 G HA2 -0.106 3.852 3.960 -0.002 0.000 0.237 252 G HA3 -0.106 3.852 3.960 -0.002 0.000 0.237 252 G C 0.312 175.053 174.900 -0.264 0.000 1.002 252 G CA -0.005 44.999 45.100 -0.160 0.000 0.702 252 G HN 0.801 nan 8.290 nan 0.000 0.515 253 G N -0.522 107.989 108.800 -0.481 0.000 2.432 253 G HA2 0.561 4.520 3.960 -0.002 0.000 0.257 253 G HA3 0.561 4.520 3.960 -0.002 0.000 0.257 253 G C 0.148 174.793 174.900 -0.425 0.000 1.238 253 G CA 0.776 45.363 45.100 -0.856 0.000 0.838 253 G HN 1.319 nan 8.290 nan 0.000 0.547 254 S N 2.512 118.088 115.700 -0.207 0.000 2.774 254 S HA 0.261 4.730 4.470 -0.002 0.000 0.297 254 S C 0.989 175.596 174.600 0.011 0.000 1.143 254 S CA -0.872 57.279 58.200 -0.082 0.000 1.090 254 S CB 0.172 63.294 63.200 -0.131 0.000 1.019 254 S HN 0.772 nan 8.310 nan 0.000 0.482 255 W N 6.146 127.389 121.300 -0.096 0.000 2.325 255 W HA -0.186 4.473 4.660 -0.002 0.000 0.299 255 W C 0.984 177.451 176.519 -0.088 0.000 1.215 255 W CA 0.952 58.134 57.345 -0.272 0.000 1.244 255 W CB -0.625 28.157 29.460 -1.130 0.000 1.140 255 W HN 0.670 nan 8.180 nan 0.000 0.523 256 R N 0.853 120.711 120.500 -1.070 0.000 2.152 256 R HA -0.154 4.185 4.340 -0.002 0.000 0.232 256 R C 2.294 178.393 176.300 -0.334 0.000 1.117 256 R CA 1.863 57.334 56.100 -1.047 0.000 0.981 256 R CB -0.461 29.183 30.300 -1.094 0.000 0.870 256 R HN 0.385 nan 8.270 nan 0.000 0.451 257 E N 0.464 120.547 120.200 -0.196 0.000 2.158 257 E HA -0.133 4.216 4.350 -0.002 0.000 0.191 257 E C 0.585 177.216 176.600 0.052 0.000 0.982 257 E CA 0.960 57.323 56.400 -0.061 0.000 0.823 257 E CB 0.312 29.975 29.700 -0.063 0.000 0.766 257 E HN 0.207 nan 8.360 nan 0.000 0.468 258 D N -0.384 120.096 120.400 0.133 0.000 2.367 258 D HA -0.067 4.572 4.640 -0.002 0.000 0.207 258 D C 1.154 177.594 176.300 0.233 0.000 1.034 258 D CA -0.137 53.976 54.000 0.189 0.000 0.861 258 D CB -0.452 40.499 40.800 0.252 0.000 0.943 258 D HN 0.332 nan 8.370 nan 0.000 0.515 259 W N 2.254 123.609 121.300 0.092 0.000 2.290 259 W HA -0.282 4.378 4.660 -0.002 0.000 0.318 259 W C 1.863 178.441 176.519 0.098 0.000 1.248 259 W CA 2.012 59.445 57.345 0.148 0.000 1.263 259 W CB -0.389 29.185 29.460 0.190 0.000 1.147 259 W HN 0.085 nan 8.180 nan 0.000 0.494 260 G N 0.084 108.960 108.800 0.128 0.000 2.462 260 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.220 260 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.220 260 G C 1.373 176.228 174.900 -0.075 0.000 1.121 260 G CA 0.977 46.075 45.100 -0.004 0.000 0.758 260 G HN 0.471 nan 8.290 nan 0.000 0.559 261 Q N -0.371 119.407 119.800 -0.038 0.000 2.226 261 Q HA 0.035 4.374 4.340 -0.002 0.000 0.204 261 Q C 2.533 178.470 176.000 -0.106 0.000 0.975 261 Q CA 0.644 56.424 55.803 -0.038 0.000 0.866 261 Q CB -0.203 28.549 28.738 0.024 0.000 0.915 261 Q HN 0.481 nan 8.270 nan 0.000 0.440 262 L N -0.044 121.052 121.223 -0.212 0.000 2.056 262 L HA -0.160 4.179 4.340 -0.002 0.000 0.207 262 L C 2.399 179.114 176.870 -0.258 0.000 1.078 262 L CA 0.710 55.380 54.840 -0.282 0.000 0.749 262 L CB -0.474 41.274 42.059 -0.518 0.000 0.901 262 L HN 0.141 nan 8.230 nan 0.000 0.433 263 S N -0.179 115.351 115.700 -0.284 0.000 2.392 263 S HA -0.088 4.381 4.470 -0.002 0.000 0.225 263 S C 1.212 175.745 174.600 -0.111 0.000 1.041 263 S CA 0.994 59.084 58.200 -0.183 0.000 1.100 263 S CB -0.892 62.228 63.200 -0.132 0.000 1.029 263 S HN 0.651 nan 8.310 nan 0.000 0.424 281 R N 2.175 122.730 120.500 0.091 0.000 2.522 281 R HA 0.469 4.808 4.340 -0.002 0.000 0.290 281 R C -2.539 173.849 176.300 0.147 0.000 1.216 281 R CA -1.277 54.874 56.100 0.084 0.000 1.250 281 R CB 0.703 31.050 30.300 0.078 0.000 1.143 281 R HN 0.250 nan 8.270 nan 0.000 0.553 282 P HA 0.225 nan 4.420 nan 0.000 0.277 282 P C -0.520 176.903 177.300 0.204 0.000 1.240 282 P CA -0.239 62.987 63.100 0.211 0.000 0.798 282 P CB 0.756 32.562 31.700 0.176 0.000 0.979 283 H N -0.306 118.827 119.070 0.104 0.000 2.630 283 H HA 0.336 4.891 4.556 -0.002 0.000 0.343 283 H C 1.241 176.504 175.328 -0.108 0.000 1.232 283 H CA -0.652 55.454 56.048 0.097 0.000 1.294 283 H CB 0.693 30.495 29.762 0.066 0.000 1.746 283 H HN 0.285 nan 8.280 nan 0.000 0.593 284 I N 0.443 120.985 120.570 -0.046 0.000 2.335 284 I HA -0.181 3.988 4.170 -0.002 0.000 0.251 284 I C 1.881 177.963 176.117 -0.057 0.000 1.129 284 I CA 1.725 62.895 61.300 -0.218 0.000 1.402 284 I CB -0.309 37.674 38.000 -0.029 0.000 1.069 284 I HN 0.827 nan 8.210 nan 0.000 0.424 285 G N -0.344 108.458 108.800 0.003 0.000 2.625 285 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.214 285 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.214 285 G C 0.861 175.753 174.900 -0.014 0.000 1.132 285 G CA 0.640 45.733 45.100 -0.011 0.000 0.782 285 G HN 0.431 nan 8.290 nan 0.000 0.538 286 D N -0.009 120.386 120.400 -0.008 0.000 2.440 286 D HA 0.091 4.730 4.640 -0.002 0.000 0.216 286 D C 1.234 177.518 176.300 -0.026 0.000 1.150 286 D CA 0.292 54.289 54.000 -0.005 0.000 0.832 286 D CB 0.707 41.527 40.800 0.034 0.000 0.992 286 D HN 0.398 nan 8.370 nan 0.000 0.502 287 T N -2.866 111.660 114.554 -0.047 0.000 2.949 287 T HA 0.406 4.755 4.350 -0.002 0.000 0.287 287 T C 1.451 176.102 174.700 -0.081 0.000 1.034 287 T CA -0.708 61.356 62.100 -0.060 0.000 1.018 287 T CB 1.399 70.233 68.868 -0.056 0.000 1.135 287 T HN -0.172 nan 8.240 nan 0.000 0.532 288 L N -0.213 120.894 121.223 -0.194 0.000 2.261 288 L HA 0.002 4.341 4.340 -0.002 0.000 0.216 288 L C 2.111 178.896 176.870 -0.142 0.000 1.114 288 L CA 1.142 55.849 54.840 -0.223 0.000 0.777 288 L CB -0.712 41.181 42.059 -0.278 0.000 0.910 288 L HN 0.625 nan 8.230 nan 0.000 0.440 289 F N 0.109 120.113 119.950 0.089 0.000 2.269 289 F HA -0.223 4.303 4.527 -0.002 0.000 0.301 289 F C 2.766 178.678 175.800 0.185 0.000 1.082 289 F CA 1.593 59.717 58.000 0.206 0.000 1.360 289 F CB -1.405 37.703 39.000 0.181 0.000 1.041 289 F HN 0.214 nan 8.300 nan 0.000 0.512 290 T N -1.099 113.550 114.554 0.157 0.000 2.759 290 T HA -0.220 4.129 4.350 -0.002 0.000 0.269 290 T C 1.978 176.645 174.700 -0.055 0.000 1.042 290 T CA 1.264 63.379 62.100 0.024 0.000 1.140 290 T CB -0.980 67.864 68.868 -0.040 0.000 0.864 290 T HN 0.334 nan 8.240 nan 0.000 0.455 291 L N -0.598 120.491 121.223 -0.222 0.000 2.349 291 L HA 0.044 4.383 4.340 -0.002 0.000 0.220 291 L C 1.409 177.936 176.870 -0.572 0.000 1.130 291 L CA 1.039 55.621 54.840 -0.430 0.000 0.791 291 L CB -0.715 40.909 42.059 -0.725 0.000 0.918 291 L HN 0.240 nan 8.230 nan 0.000 0.444 292 F N -1.147 118.855 119.950 0.087 0.000 2.639 292 F HA 0.181 4.707 4.527 -0.002 0.000 0.300 292 F C 1.744 177.680 175.800 0.227 0.000 1.109 292 F CA -0.176 57.868 58.000 0.074 0.000 1.335 292 F CB -0.226 38.775 39.000 0.002 0.000 1.014 292 F HN -0.159 nan 8.300 nan 0.000 0.537 293 R N 1.050 121.709 120.500 0.265 0.000 2.547 293 R HA 0.340 4.679 4.340 -0.002 0.000 0.258 293 R C 0.472 176.856 176.300 0.140 0.000 1.115 293 R CA -0.150 56.076 56.100 0.210 0.000 1.152 293 R CB -0.321 29.964 30.300 -0.025 0.000 1.221 293 R HN 0.184 nan 8.270 nan 0.000 0.539 294 A N 1.405 124.308 122.820 0.138 0.000 2.462 294 A HA 0.214 4.533 4.320 -0.002 0.000 0.243 294 A C -1.546 176.091 177.584 0.089 0.000 1.076 294 A CA -1.093 51.006 52.037 0.103 0.000 0.773 294 A CB 0.412 19.468 19.000 0.093 0.000 1.010 294 A HN 0.007 nan 8.150 nan 0.000 0.493 295 P HA -0.164 nan 4.420 nan 0.000 0.216 295 P C 0.801 178.155 177.300 0.091 0.000 1.150 295 P CA 1.586 64.733 63.100 0.078 0.000 0.837 295 P CB 0.168 31.904 31.700 0.059 0.000 0.786 296 E N -0.778 119.459 120.200 0.062 0.000 2.204 296 E HA -0.118 4.230 4.350 -0.002 0.000 0.195 296 E C 1.785 178.422 176.600 0.061 0.000 0.990 296 E CA 0.920 57.352 56.400 0.052 0.000 0.821 296 E CB -0.744 28.953 29.700 -0.004 0.000 0.750 296 E HN 0.284 nan 8.360 nan 0.000 0.477 297 L N -0.171 121.043 121.223 -0.015 0.000 2.307 297 L HA 0.063 4.402 4.340 -0.002 0.000 0.211 297 L C 0.143 177.202 176.870 0.316 0.000 1.099 297 L CA -0.277 54.526 54.840 -0.061 0.000 0.816 297 L CB -0.056 41.839 42.059 -0.273 0.000 0.952 297 L HN 0.103 nan 8.230 nan 0.000 0.455 298 L N 1.072 122.422 121.223 0.211 0.000 2.360 298 L HA 0.284 4.623 4.340 -0.002 0.000 0.276 298 L C 0.694 177.561 176.870 -0.005 0.000 1.121 298 L CA -0.013 54.904 54.840 0.127 0.000 0.845 298 L CB 0.507 42.642 42.059 0.127 0.000 1.143 298 L HN -0.023 nan 8.230 nan 0.000 0.452 299 A N 7.287 129.875 122.820 -0.387 0.000 2.296 299 A HA 0.518 4.837 4.320 -0.002 0.000 0.264 299 A C -1.228 176.234 177.584 -0.204 0.000 1.097 299 A CA -0.832 50.790 52.037 -0.692 0.000 0.811 299 A CB -0.397 18.001 19.000 -1.003 0.000 1.072 299 A HN 0.728 nan 8.150 nan 0.000 0.495 300 P HA -0.202 nan 4.420 nan 0.000 0.216 300 P C 0.638 177.918 177.300 -0.033 0.000 1.150 300 P CA 1.572 64.654 63.100 -0.031 0.000 0.843 300 P CB -0.293 31.404 31.700 -0.005 0.000 0.787 301 N N -0.367 118.297 118.700 -0.060 0.000 2.485 301 N HA -0.026 4.712 4.740 -0.002 0.000 0.199 301 N C 1.248 176.753 175.510 -0.008 0.000 1.236 301 N CA 0.978 54.009 53.050 -0.032 0.000 0.852 301 N CB -1.089 37.374 38.487 -0.040 0.000 1.018 301 N HN 0.214 nan 8.380 nan 0.000 0.457 302 G N -0.005 108.795 108.800 -0.001 0.000 2.155 302 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.257 302 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.257 302 G C -0.678 174.291 174.900 0.116 0.000 0.983 302 G CA 0.591 45.722 45.100 0.052 0.000 0.676 302 G HN 0.554 nan 8.290 nan 0.000 0.528 303 D N -0.725 119.707 120.400 0.054 0.000 2.299 303 D HA 0.636 5.275 4.640 -0.002 0.000 0.243 303 D C 0.821 177.120 176.300 -0.001 0.000 0.982 303 D CA -0.714 53.340 54.000 0.091 0.000 0.924 303 D CB 1.138 41.944 40.800 0.010 0.000 1.238 303 D HN 0.166 nan 8.370 nan 0.000 0.484 304 L N 1.753 122.986 121.223 0.017 0.000 2.485 304 L HA 0.106 4.445 4.340 -0.002 0.000 0.275 304 L C -0.055 176.795 176.870 -0.034 0.000 1.207 304 L CA -0.110 54.748 54.840 0.030 0.000 0.855 304 L CB 0.147 42.177 42.059 -0.049 0.000 1.114 304 L HN 0.356 nan 8.230 nan 0.000 0.485 305 Y N 2.387 122.745 120.300 0.097 0.000 2.578 305 Y HA -0.079 4.469 4.550 -0.002 0.000 0.339 305 Y C 1.701 177.415 175.900 -0.310 0.000 1.231 305 Y CA 0.162 58.201 58.100 -0.101 0.000 1.461 305 Y CB 0.212 38.581 38.460 -0.152 0.000 1.323 305 Y HN 0.547 nan 8.280 nan 0.000 0.590 306 N N 1.111 119.613 118.700 -0.329 0.000 2.137 306 N HA -0.183 4.556 4.740 -0.002 0.000 0.190 306 N C 1.781 176.604 175.510 -1.146 0.000 1.017 306 N CA 1.736 54.319 53.050 -0.778 0.000 0.859 306 N CB -0.276 37.659 38.487 -0.921 0.000 1.002 306 N HN 0.480 nan 8.380 nan 0.000 0.428 307 V N 0.650 120.021 119.914 -0.904 0.000 2.287 307 V HA -0.214 3.905 4.120 -0.002 0.000 0.248 307 V C 1.968 177.804 176.094 -0.430 0.000 1.053 307 V CA 1.555 63.427 62.300 -0.713 0.000 1.027 307 V CB -0.944 30.410 31.823 -0.781 0.000 0.646 307 V HN 0.057 nan 8.190 nan 0.000 0.447 308 F N 1.232 121.067 119.950 -0.192 0.000 2.259 308 F HA 0.128 4.654 4.527 -0.002 0.000 0.298 308 F C 2.510 178.190 175.800 -0.200 0.000 1.088 308 F CA 0.645 58.545 58.000 -0.167 0.000 1.358 308 F CB -1.360 37.577 39.000 -0.106 0.000 1.040 308 F HN 0.097 nan 8.300 nan 0.000 0.505 309 A N -0.216 122.577 122.820 -0.045 0.000 1.898 309 A HA -0.157 4.162 4.320 -0.002 0.000 0.216 309 A C 2.024 179.759 177.584 0.252 0.000 1.181 309 A CA 1.293 53.378 52.037 0.080 0.000 0.620 309 A CB -1.194 17.849 19.000 0.071 0.000 0.819 309 A HN 0.430 nan 8.150 nan 0.000 0.442 310 W N -0.242 121.106 121.300 0.081 0.000 2.358 310 W HA -0.048 4.611 4.660 -0.001 0.000 0.303 310 W C 2.809 179.344 176.519 0.027 0.000 1.208 310 W CA 0.672 58.053 57.345 0.060 0.000 1.274 310 W CB -1.333 28.130 29.460 0.006 0.000 1.138 310 W HN 0.444 nan 8.180 nan 0.000 0.515 311 A N 0.295 123.225 122.820 0.184 0.000 1.908 311 A HA -0.184 4.135 4.320 -0.002 0.000 0.218 311 A C 2.180 179.733 177.584 -0.051 0.000 1.181 311 A CA 1.729 53.790 52.037 0.040 0.000 0.627 311 A CB -1.075 17.910 19.000 -0.025 0.000 0.818 311 A HN 0.235 nan 8.150 nan 0.000 0.445 312 L N -0.686 120.452 121.223 -0.143 0.000 2.083 312 L HA -0.185 4.154 4.340 -0.002 0.000 0.209 312 L C 2.091 178.992 176.870 0.052 0.000 1.083 312 L CA 1.400 56.074 54.840 -0.276 0.000 0.752 312 L CB -0.755 40.781 42.059 -0.871 0.000 0.899 312 L HN 0.338 nan 8.230 nan 0.000 0.433 313 D N -0.093 120.489 120.400 0.304 0.000 2.104 313 D HA -0.158 4.481 4.640 -0.002 0.000 0.194 313 D C 2.304 178.739 176.300 0.224 0.000 0.994 313 D CA 1.158 55.406 54.000 0.413 0.000 0.830 313 D CB -0.210 40.806 40.800 0.360 0.000 0.959 313 D HN 0.069 nan 8.370 nan 0.000 0.452 314 V N 1.136 121.134 119.914 0.140 0.000 2.392 314 V HA -0.222 3.896 4.120 -0.002 0.000 0.249 314 V C 2.495 178.622 176.094 0.056 0.000 1.059 314 V CA 1.064 63.410 62.300 0.077 0.000 1.051 314 V CB -0.480 31.371 31.823 0.048 0.000 0.658 314 V HN 0.143 nan 8.190 nan 0.000 0.455 315 L N 1.000 122.240 121.223 0.029 0.000 2.012 315 L HA -0.145 4.194 4.340 -0.002 0.000 0.210 315 L C 2.462 179.365 176.870 0.055 0.000 1.073 315 L CA 2.492 57.321 54.840 -0.018 0.000 0.748 315 L CB -1.000 40.976 42.059 -0.137 0.000 0.891 315 L HN 0.224 nan 8.230 nan 0.000 0.431 316 A N -0.578 122.361 122.820 0.198 0.000 1.877 316 A HA -0.289 4.030 4.320 -0.002 0.000 0.216 316 A C 2.454 180.130 177.584 0.154 0.000 1.186 316 A CA 2.049 54.257 52.037 0.285 0.000 0.620 316 A CB -0.700 18.571 19.000 0.451 0.000 0.822 316 A HN 0.510 nan 8.150 nan 0.000 0.443 317 K N -0.911 119.562 120.400 0.122 0.000 2.103 317 K HA -0.178 4.141 4.320 -0.002 0.000 0.207 317 K C 2.222 178.841 176.600 0.032 0.000 1.048 317 K CA 1.343 57.670 56.287 0.067 0.000 0.930 317 K CB -0.052 32.482 32.500 0.056 0.000 0.716 317 K HN 0.273 nan 8.250 nan 0.000 0.444 318 R N 0.345 120.858 120.500 0.023 0.000 2.062 318 R HA -0.012 4.327 4.340 -0.002 0.000 0.229 318 R C 2.309 178.586 176.300 -0.038 0.000 1.128 318 R CA 1.103 57.198 56.100 -0.009 0.000 0.960 318 R CB -0.623 29.670 30.300 -0.012 0.000 0.855 318 R HN 0.297 nan 8.270 nan 0.000 0.432 319 L N 0.032 121.238 121.223 -0.029 0.000 2.240 319 L HA 0.050 4.388 4.340 -0.002 0.000 0.211 319 L C 2.693 179.534 176.870 -0.048 0.000 1.106 319 L CA 0.572 55.380 54.840 -0.055 0.000 0.793 319 L CB -0.412 41.621 42.059 -0.044 0.000 0.927 319 L HN 0.128 nan 8.230 nan 0.000 0.446 320 R N 0.910 121.407 120.500 -0.006 0.000 2.096 320 R HA -0.175 4.164 4.340 -0.002 0.000 0.240 320 R C 2.026 178.283 176.300 -0.072 0.000 1.139 320 R CA 1.978 58.072 56.100 -0.011 0.000 0.952 320 R CB -0.095 30.217 30.300 0.019 0.000 0.854 320 R HN 0.406 nan 8.270 nan 0.000 0.436 321 S N -0.614 115.029 115.700 -0.095 0.000 2.710 321 S HA 0.181 4.650 4.470 -0.002 0.000 0.224 321 S C 0.541 174.946 174.600 -0.325 0.000 0.948 321 S CA -0.206 57.898 58.200 -0.159 0.000 0.949 321 S CB 0.056 63.205 63.200 -0.084 0.000 0.778 321 S HN 0.142 nan 8.310 nan 0.000 0.498 322 M N 2.488 121.897 119.600 -0.319 0.000 2.409 322 M HA 0.340 4.819 4.480 -0.002 0.000 0.329 322 M C -0.411 175.596 176.300 -0.487 0.000 1.180 322 M CA -0.379 54.694 55.300 -0.378 0.000 1.053 322 M CB 0.959 33.411 32.600 -0.245 0.000 1.586 322 M HN 0.193 nan 8.290 nan 0.000 0.461 323 H N 2.104 121.131 119.070 -0.071 0.000 2.673 323 H HA 0.388 4.943 4.556 -0.002 0.000 0.293 323 H C -0.792 174.301 175.328 -0.392 0.000 1.065 323 H CA -0.565 55.354 56.048 -0.215 0.000 1.236 323 H CB 0.604 30.345 29.762 -0.035 0.000 1.389 323 H HN 0.512 nan 8.280 nan 0.000 0.481 324 V N 1.824 121.504 119.914 -0.390 0.000 2.539 324 V HA 0.612 4.731 4.120 -0.002 0.000 0.292 324 V C -0.819 174.923 176.094 -0.586 0.000 1.045 324 V CA -0.441 61.680 62.300 -0.299 0.000 0.945 324 V CB 0.833 32.589 31.823 -0.111 0.000 0.993 324 V HN 0.312 nan 8.190 nan 0.000 0.464 325 F N 4.475 124.477 119.950 0.087 0.000 2.565 325 F HA 0.688 5.214 4.527 -0.002 0.000 0.313 325 F C -0.179 175.656 175.800 0.058 0.000 1.091 325 F CA -1.003 57.036 58.000 0.066 0.000 0.915 325 F CB 2.073 41.110 39.000 0.061 0.000 1.208 325 F HN 0.321 nan 8.300 nan 0.000 0.453 326 I N 4.349 125.039 120.570 0.199 0.000 2.330 326 I HA 0.309 4.478 4.170 -0.002 0.000 0.289 326 I C -0.702 175.466 176.117 0.085 0.000 1.001 326 I CA -0.703 60.672 61.300 0.126 0.000 1.193 326 I CB 1.204 39.256 38.000 0.088 0.000 1.345 326 I HN 0.393 nan 8.210 nan 0.000 0.461 327 L N 6.518 127.766 121.223 0.042 0.000 2.282 327 L HA 0.438 4.777 4.340 -0.002 0.000 0.288 327 L C -0.296 176.497 176.870 -0.129 0.000 1.033 327 L CA -0.099 54.678 54.840 -0.105 0.000 0.807 327 L CB 1.286 43.187 42.059 -0.264 0.000 1.209 327 L HN 0.511 nan 8.230 nan 0.000 0.423 328 D N 2.940 123.267 120.400 -0.121 0.000 2.365 328 D HA 0.104 4.742 4.640 -0.002 0.000 0.237 328 D C -0.012 176.230 176.300 -0.098 0.000 1.190 328 D CA 0.210 54.182 54.000 -0.047 0.000 0.867 328 D CB 0.447 41.235 40.800 -0.019 0.000 1.050 328 D HN 0.529 nan 8.370 nan 0.000 0.491 329 Y N 1.445 121.726 120.300 -0.032 0.000 2.529 329 Y HA 0.058 4.607 4.550 -0.002 0.000 0.290 329 Y C 1.160 177.042 175.900 -0.029 0.000 1.177 329 Y CA -0.076 58.002 58.100 -0.037 0.000 1.305 329 Y CB 0.173 38.594 38.460 -0.065 0.000 1.047 329 Y HN 0.409 nan 8.280 nan 0.000 0.522 330 D N 1.856 122.318 120.400 0.102 0.000 2.885 330 D HA 0.031 4.670 4.640 -0.002 0.000 0.234 330 D C -0.083 176.240 176.300 0.038 0.000 1.129 330 D CA 0.246 54.283 54.000 0.062 0.000 0.991 330 D CB -0.598 40.229 40.800 0.045 0.000 1.137 330 D HN 0.579 nan 8.370 nan 0.000 0.459 331 Q N -1.917 117.906 119.800 0.039 0.000 2.869 331 Q HA 0.248 4.587 4.340 -0.002 0.000 0.322 331 Q C -0.850 175.163 176.000 0.023 0.000 0.832 331 Q CA -1.026 54.788 55.803 0.019 0.000 0.791 331 Q CB 0.166 28.903 28.738 -0.002 0.000 1.412 331 Q HN -0.056 nan 8.270 nan 0.000 0.483 332 S N 0.862 116.568 115.700 0.011 0.000 2.558 332 S HA 0.118 4.587 4.470 -0.002 0.000 0.288 332 S C -1.363 173.243 174.600 0.010 0.000 1.318 332 S CA -0.518 57.689 58.200 0.011 0.000 1.056 332 S CB 0.445 63.647 63.200 0.003 0.000 0.853 332 S HN 0.554 nan 8.310 nan 0.000 0.505 333 P HA -0.154 nan 4.420 nan 0.000 0.216 333 P C 1.259 178.556 177.300 -0.005 0.000 1.153 333 P CA 1.869 64.980 63.100 0.018 0.000 0.858 333 P CB -0.217 31.495 31.700 0.021 0.000 0.789 334 A N 0.482 123.296 122.820 -0.010 0.000 1.877 334 A HA -0.045 4.274 4.320 -0.002 0.000 0.216 334 A C 2.689 180.255 177.584 -0.030 0.000 1.186 334 A CA 2.091 54.116 52.037 -0.021 0.000 0.620 334 A CB -1.957 17.033 19.000 -0.016 0.000 0.822 334 A HN 0.289 nan 8.150 nan 0.000 0.443 335 G N -0.790 107.994 108.800 -0.026 0.000 2.469 335 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.219 335 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.219 335 G C 1.597 176.463 174.900 -0.058 0.000 1.150 335 G CA 1.373 46.452 45.100 -0.035 0.000 0.763 335 G HN 0.524 nan 8.290 nan 0.000 0.561 336 C N -0.145 119.115 119.300 -0.066 0.000 2.429 336 C HA 0.047 4.506 4.460 -0.002 0.000 0.277 336 C C 2.837 177.754 174.990 -0.121 0.000 1.262 336 C CA 0.846 59.789 59.018 -0.125 0.000 1.733 336 C CB -0.729 26.940 27.740 -0.117 0.000 2.010 336 C HN 0.482 nan 8.230 nan 0.000 0.483 337 R N 1.205 121.658 120.500 -0.079 0.000 2.081 337 R HA -0.137 4.202 4.340 -0.002 0.000 0.235 337 R C 1.629 177.884 176.300 -0.075 0.000 1.131 337 R CA 1.962 58.017 56.100 -0.074 0.000 0.960 337 R CB -0.757 29.509 30.300 -0.057 0.000 0.856 337 R HN 0.530 nan 8.270 nan 0.000 0.436 338 D N 0.347 120.708 120.400 -0.065 0.000 2.084 338 D HA -0.128 4.511 4.640 -0.002 0.000 0.194 338 D C 1.787 178.045 176.300 -0.070 0.000 0.990 338 D CA 1.625 55.589 54.000 -0.059 0.000 0.826 338 D CB -0.345 40.426 40.800 -0.047 0.000 0.971 338 D HN 0.334 nan 8.370 nan 0.000 0.453 339 A N 0.957 123.728 122.820 -0.080 0.000 1.940 339 A HA -0.166 4.153 4.320 -0.002 0.000 0.219 339 A C 2.168 179.691 177.584 -0.102 0.000 1.176 339 A CA 1.098 53.082 52.037 -0.088 0.000 0.631 339 A CB -0.664 18.275 19.000 -0.102 0.000 0.814 339 A HN 0.233 nan 8.150 nan 0.000 0.446 340 L N -0.847 120.305 121.223 -0.118 0.000 2.005 340 L HA -0.083 4.256 4.340 -0.002 0.000 0.207 340 L C 2.237 179.045 176.870 -0.103 0.000 1.072 340 L CA 2.064 56.835 54.840 -0.115 0.000 0.744 340 L CB -0.771 41.222 42.059 -0.111 0.000 0.895 340 L HN 0.317 nan 8.230 nan 0.000 0.433 341 L N -0.332 120.838 121.223 -0.089 0.000 2.043 341 L HA -0.277 4.062 4.340 -0.002 0.000 0.212 341 L C 2.670 179.490 176.870 -0.084 0.000 1.075 341 L CA 2.265 57.056 54.840 -0.081 0.000 0.752 341 L CB -0.733 41.286 42.059 -0.067 0.000 0.891 341 L HN 0.601 nan 8.230 nan 0.000 0.432 342 Q N -1.224 118.529 119.800 -0.079 0.000 2.050 342 Q HA -0.250 4.089 4.340 -0.002 0.000 0.202 342 Q C 2.283 178.226 176.000 -0.096 0.000 0.980 342 Q CA 1.952 57.711 55.803 -0.074 0.000 0.840 342 Q CB -0.304 28.399 28.738 -0.059 0.000 0.898 342 Q HN 0.461 nan 8.270 nan 0.000 0.424 343 L N 0.817 121.971 121.223 -0.115 0.000 2.081 343 L HA -0.190 4.149 4.340 -0.002 0.000 0.212 343 L C 2.158 178.870 176.870 -0.264 0.000 1.080 343 L CA 2.153 56.892 54.840 -0.169 0.000 0.754 343 L CB -0.867 41.097 42.059 -0.159 0.000 0.893 343 L HN 0.262 nan 8.230 nan 0.000 0.433 344 T N -1.182 113.246 114.554 -0.210 0.000 2.737 344 T HA -0.200 4.149 4.350 -0.002 0.000 0.269 344 T C 1.989 176.580 174.700 -0.182 0.000 1.040 344 T CA 1.583 63.560 62.100 -0.206 0.000 1.142 344 T CB -0.373 68.417 68.868 -0.131 0.000 0.861 344 T HN 0.432 nan 8.240 nan 0.000 0.456 345 S N 0.851 116.470 115.700 -0.136 0.000 2.402 345 S HA -0.072 4.397 4.470 -0.002 0.000 0.233 345 S C 2.183 176.720 174.600 -0.104 0.000 1.030 345 S CA 1.185 59.325 58.200 -0.100 0.000 1.003 345 S CB -0.559 62.598 63.200 -0.072 0.000 0.813 345 S HN 0.676 nan 8.310 nan 0.000 0.477 346 G N 0.163 108.879 108.800 -0.140 0.000 3.042 346 G HA2 0.301 4.260 3.960 -0.002 0.000 0.212 346 G HA3 0.301 4.260 3.960 -0.002 0.000 0.212 346 G C 0.230 175.050 174.900 -0.133 0.000 1.166 346 G CA -0.312 44.726 45.100 -0.102 0.000 0.767 346 G HN 0.330 nan 8.290 nan 0.000 0.546 347 M N 0.945 120.399 119.600 -0.244 0.000 2.250 347 M HA 0.245 4.724 4.480 -0.002 0.000 0.344 347 M C -0.003 176.251 176.300 -0.078 0.000 1.150 347 M CA -0.378 54.798 55.300 -0.206 0.000 1.147 347 M CB 2.058 34.483 32.600 -0.291 0.000 1.498 347 M HN -0.237 nan 8.290 nan 0.000 0.461 348 V N 3.250 123.131 119.914 -0.055 0.000 2.572 348 V HA 0.046 4.165 4.120 -0.002 0.000 0.291 348 V C 0.183 176.258 176.094 -0.031 0.000 1.039 348 V CA -0.127 62.116 62.300 -0.096 0.000 1.055 348 V CB 0.474 32.139 31.823 -0.265 0.000 0.969 348 V HN 0.810 nan 8.190 nan 0.000 0.482 349 Q N 2.231 122.000 119.800 -0.052 0.000 2.252 349 Q HA 0.771 5.110 4.340 -0.002 0.000 0.256 349 Q C -0.084 175.868 176.000 -0.081 0.000 1.020 349 Q CA -0.701 55.072 55.803 -0.051 0.000 0.913 349 Q CB 2.143 30.835 28.738 -0.076 0.000 1.286 349 Q HN 0.935 nan 8.270 nan 0.000 0.480 350 T N -2.971 111.528 114.554 -0.093 0.000 2.816 350 T HA 0.408 4.757 4.350 -0.002 0.000 0.299 350 T C -0.849 173.756 174.700 -0.158 0.000 1.230 350 T CA -0.951 61.075 62.100 -0.123 0.000 1.007 350 T CB 1.166 70.046 68.868 0.020 0.000 1.289 350 T HN 0.425 nan 8.240 nan 0.000 0.508 351 H N -0.137 118.964 119.070 0.053 0.000 2.496 351 H HA 0.634 5.189 4.556 -0.002 0.000 0.342 351 H C 0.316 175.676 175.328 0.053 0.000 1.170 351 H CA -0.419 55.654 56.048 0.043 0.000 1.274 351 H CB 1.727 31.511 29.762 0.037 0.000 1.538 351 H HN 0.735 nan 8.280 nan 0.000 0.542 352 V N -0.505 119.516 119.914 0.179 0.000 2.713 352 V HA 0.250 4.369 4.120 -0.002 0.000 0.307 352 V C 1.308 177.465 176.094 0.105 0.000 1.052 352 V CA -0.348 62.024 62.300 0.120 0.000 0.967 352 V CB 1.326 33.186 31.823 0.062 0.000 1.019 352 V HN 0.961 nan 8.190 nan 0.000 0.459 353 T N -0.720 113.901 114.554 0.111 0.000 3.055 353 T HA 0.103 4.452 4.350 -0.002 0.000 0.265 353 T C 0.769 175.505 174.700 0.060 0.000 1.111 353 T CA 0.952 63.108 62.100 0.094 0.000 1.118 353 T CB -0.539 68.402 68.868 0.121 0.000 0.909 353 T HN 1.321 nan 8.240 nan 0.000 0.501 354 T N -1.778 112.795 114.554 0.032 0.000 2.883 354 T HA 0.540 4.889 4.350 -0.002 0.000 0.301 354 T C -2.472 172.213 174.700 -0.027 0.000 1.158 354 T CA -1.689 60.413 62.100 0.003 0.000 1.007 354 T CB 2.312 71.183 68.868 0.004 0.000 1.186 354 T HN -0.226 nan 8.240 nan 0.000 0.499 355 P HA 0.071 nan 4.420 nan 0.000 0.219 355 P C 1.581 178.854 177.300 -0.045 0.000 1.150 355 P CA 1.167 64.252 63.100 -0.025 0.000 0.814 355 P CB -0.444 31.247 31.700 -0.016 0.000 0.787 356 G N -0.323 108.443 108.800 -0.057 0.000 2.744 356 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.211 356 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.211 356 G C 1.607 176.416 174.900 -0.152 0.000 1.143 356 G CA 0.205 45.260 45.100 -0.075 0.000 0.788 356 G HN 0.181 nan 8.290 nan 0.000 0.534 357 S N 0.647 116.212 115.700 -0.224 0.000 2.359 357 S HA -0.110 4.359 4.470 -0.002 0.000 0.224 357 S C 2.323 176.769 174.600 -0.257 0.000 1.035 357 S CA 0.702 58.634 58.200 -0.446 0.000 1.018 357 S CB -0.129 62.852 63.200 -0.365 0.000 0.876 357 S HN 0.270 nan 8.310 nan 0.000 0.448 358 I N 1.901 122.399 120.570 -0.120 0.000 2.151 358 I HA -0.119 4.050 4.170 -0.002 0.000 0.243 358 I C -0.749 175.336 176.117 -0.053 0.000 1.080 358 I CA 1.534 62.798 61.300 -0.060 0.000 1.339 358 I CB -2.778 35.203 38.000 -0.031 0.000 1.039 358 I HN 0.202 nan 8.210 nan 0.000 0.409 359 P HA -0.083 nan 4.420 nan 0.000 0.216 359 P C 1.823 179.106 177.300 -0.029 0.000 1.153 359 P CA 1.645 64.723 63.100 -0.036 0.000 0.848 359 P CB -0.109 31.571 31.700 -0.033 0.000 0.787 360 T N -0.101 114.421 114.554 -0.052 0.000 2.652 360 T HA -0.151 4.198 4.350 -0.002 0.000 0.267 360 T C 1.784 176.507 174.700 0.038 0.000 1.039 360 T CA 1.259 63.354 62.100 -0.008 0.000 1.153 360 T CB -1.070 67.778 68.868 -0.032 0.000 0.863 360 T HN 0.056 nan 8.240 nan 0.000 0.428 361 I N 0.679 121.265 120.570 0.027 0.000 2.248 361 I HA -0.234 3.935 4.170 -0.002 0.000 0.248 361 I C 2.878 179.013 176.117 0.030 0.000 1.107 361 I CA 0.857 62.206 61.300 0.081 0.000 1.373 361 I CB -0.460 37.589 38.000 0.082 0.000 1.055 361 I HN 0.395 nan 8.210 nan 0.000 0.418 362 C N 0.853 120.153 119.300 -0.000 0.000 2.440 362 C HA -0.191 4.268 4.460 -0.002 0.000 0.278 362 C C 2.531 177.516 174.990 -0.007 0.000 1.295 362 C CA 1.656 60.663 59.018 -0.018 0.000 1.738 362 C CB -0.928 26.800 27.740 -0.021 0.000 1.987 362 C HN 0.572 nan 8.230 nan 0.000 0.492 363 D N -0.227 120.178 120.400 0.009 0.000 2.097 363 D HA -0.089 4.550 4.640 -0.002 0.000 0.197 363 D C 2.190 178.511 176.300 0.035 0.000 0.984 363 D CA 1.074 55.085 54.000 0.019 0.000 0.826 363 D CB -0.189 40.626 40.800 0.024 0.000 0.973 363 D HN 0.340 nan 8.370 nan 0.000 0.460 364 L N 0.607 121.862 121.223 0.053 0.000 1.971 364 L HA -0.212 4.127 4.340 -0.002 0.000 0.215 364 L C 2.586 179.499 176.870 0.072 0.000 1.072 364 L CA 1.899 56.786 54.840 0.078 0.000 0.758 364 L CB -1.422 40.696 42.059 0.097 0.000 0.889 364 L HN 0.164 nan 8.230 nan 0.000 0.433 365 A N -0.396 122.429 122.820 0.009 0.000 1.908 365 A HA -0.281 4.038 4.320 -0.002 0.000 0.218 365 A C 2.416 179.989 177.584 -0.019 0.000 1.181 365 A CA 2.091 54.084 52.037 -0.073 0.000 0.627 365 A CB -0.539 18.354 19.000 -0.178 0.000 0.818 365 A HN 0.324 nan 8.150 nan 0.000 0.445 366 R N -0.944 119.554 120.500 -0.003 0.000 2.066 366 R HA -0.067 4.272 4.340 -0.002 0.000 0.232 366 R C 2.326 178.649 176.300 0.038 0.000 1.131 366 R CA 2.109 58.214 56.100 0.008 0.000 0.955 366 R CB -0.751 29.550 30.300 0.002 0.000 0.851 366 R HN 0.526 nan 8.270 nan 0.000 0.432 367 T N 0.526 115.112 114.554 0.053 0.000 2.674 367 T HA -0.170 4.179 4.350 -0.002 0.000 0.265 367 T C 1.373 176.119 174.700 0.076 0.000 1.039 367 T CA 1.545 63.677 62.100 0.052 0.000 1.150 367 T CB -0.484 68.415 68.868 0.053 0.000 0.864 367 T HN 0.219 nan 8.240 nan 0.000 0.427 368 F N 2.495 122.412 119.950 -0.055 0.000 2.065 368 F HA -0.167 4.358 4.527 -0.002 0.000 0.298 368 F C 2.486 178.222 175.800 -0.107 0.000 1.112 368 F CA 1.293 59.245 58.000 -0.079 0.000 1.212 368 F CB -0.912 38.045 39.000 -0.073 0.000 0.975 368 F HN 0.153 nan 8.300 nan 0.000 0.476 369 A N 0.436 123.432 122.820 0.293 0.000 1.908 369 A HA -0.227 4.092 4.320 -0.002 0.000 0.218 369 A C 2.454 180.038 177.584 -0.000 0.000 1.181 369 A CA 1.826 53.937 52.037 0.122 0.000 0.627 369 A CB -0.910 18.108 19.000 0.030 0.000 0.818 369 A HN 0.515 nan 8.150 nan 0.000 0.445 370 R N -0.477 120.020 120.500 -0.003 0.000 2.075 370 R HA -0.133 4.205 4.340 -0.002 0.000 0.232 370 R C 2.170 178.434 176.300 -0.059 0.000 1.126 370 R CA 1.762 57.848 56.100 -0.024 0.000 0.963 370 R CB -0.233 30.061 30.300 -0.010 0.000 0.858 370 R HN 0.708 nan 8.270 nan 0.000 0.435 371 E N -0.604 119.542 120.200 -0.091 0.000 2.230 371 E HA -0.071 4.278 4.350 -0.002 0.000 0.192 371 E C 1.458 177.944 176.600 -0.190 0.000 0.987 371 E CA 0.758 57.084 56.400 -0.123 0.000 0.841 371 E CB 0.282 29.912 29.700 -0.118 0.000 0.783 371 E HN 0.350 nan 8.360 nan 0.000 0.481 372 M N -0.448 118.969 119.600 -0.306 0.000 2.304 372 M HA 0.234 4.713 4.480 -0.002 0.000 0.281 372 M C 0.762 176.881 176.300 -0.302 0.000 1.014 372 M CA -0.092 54.978 55.300 -0.383 0.000 1.054 372 M CB 1.657 33.821 32.600 -0.726 0.000 1.551 372 M HN -0.037 nan 8.290 nan 0.000 0.548 373 G N 0.774 109.456 108.800 -0.197 0.000 2.361 373 G HA2 0.073 4.032 3.960 -0.002 0.000 0.260 373 G HA3 0.073 4.032 3.960 -0.002 0.000 0.260 373 G C 0.394 175.241 174.900 -0.088 0.000 1.261 373 G CA -0.122 44.907 45.100 -0.119 0.000 0.897 373 G HN 0.386 nan 8.290 nan 0.000 0.499 374 E N 1.555 121.709 120.200 -0.077 0.000 2.204 374 E HA 0.231 4.580 4.350 -0.002 0.000 0.195 374 E C 1.126 177.719 176.600 -0.012 0.000 0.990 374 E CA 1.304 57.679 56.400 -0.042 0.000 0.821 374 E CB 0.073 29.759 29.700 -0.023 0.000 0.750 374 E HN 0.780 nan 8.360 nan 0.000 0.477 375 A N -1.110 121.713 122.820 0.005 0.000 2.415 375 A HA 0.464 4.783 4.320 -0.002 0.000 0.294 375 A C -1.433 176.192 177.584 0.068 0.000 1.019 375 A CA -0.769 51.285 52.037 0.028 0.000 0.603 375 A CB 0.549 19.566 19.000 0.029 0.000 1.382 375 A HN 0.102 nan 8.150 nan 0.000 0.483 376 N N 0.000 118.744 118.700 0.074 0.000 1.763 376 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 376 N CA 0.000 53.118 53.050 0.114 0.000 0.885 376 N CB 0.000 38.553 38.487 0.110 0.000 1.341 376 N HN 0.000 nan 8.380 nan 0.000 0.667