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 1ki6_1_B DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVALXXX XDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAXXXXXXPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKRQRPGE RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLXXX XXXXXXXXXX XXAGPRPHIG DTLFTLFRAP DATA SEQUENCE ELLAPNGDLY NVFAWALDVL AKRLRSMHVF ILDYDQSPAG CRDALLQLTS DATA SEQUENCE GMVQTHVTTP GSIPTICDLA RTFAREMGE 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 0.000 176.353 176.300 0.088 0.000 1.140 46 M CA 0.000 55.306 55.300 0.011 0.000 0.988 46 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 47 P HA 0.629 nan 4.420 nan 0.000 0.274 47 P C -0.273 177.115 177.300 0.146 0.000 1.231 47 P CA 0.237 63.399 63.100 0.102 0.000 0.790 47 P CB 0.694 32.430 31.700 0.061 0.000 0.951 48 T N -0.653 113.960 114.554 0.098 0.000 2.943 48 T HA 0.625 4.975 4.350 0.000 0.000 0.284 48 T C -0.405 174.308 174.700 0.022 0.000 1.015 48 T CA -0.815 61.310 62.100 0.042 0.000 1.042 48 T CB 1.282 70.141 68.868 -0.015 0.000 1.055 48 T HN 0.325 nan 8.240 nan 0.000 0.500 49 L N 1.495 122.723 121.223 0.008 0.000 2.401 49 L HA 0.686 5.026 4.340 0.000 0.000 0.266 49 L C -1.510 175.372 176.870 0.020 0.000 0.991 49 L CA -1.137 53.716 54.840 0.021 0.000 0.818 49 L CB 1.977 44.065 42.059 0.047 0.000 1.321 49 L HN 0.793 nan 8.230 nan 0.000 0.413 50 L N 5.156 126.390 121.223 0.019 0.000 2.325 50 L HA 0.600 4.940 4.340 0.000 0.000 0.281 50 L C -0.954 175.947 176.870 0.052 0.000 1.004 50 L CA -0.500 54.356 54.840 0.027 0.000 0.823 50 L CB 1.415 43.471 42.059 -0.004 0.000 1.236 50 L HN 0.786 nan 8.230 nan 0.000 0.415 51 R N 3.676 124.239 120.500 0.105 0.000 2.445 51 R HA 0.685 5.025 4.340 0.000 0.000 0.308 51 R C -1.283 175.094 176.300 0.128 0.000 0.961 51 R CA -0.631 55.548 56.100 0.132 0.000 0.862 51 R CB 2.439 32.863 30.300 0.207 0.000 1.144 51 R HN 0.400 nan 8.270 nan 0.000 0.447 52 V N 4.131 124.093 119.914 0.081 0.000 2.483 52 V HA 0.326 4.446 4.120 0.000 0.000 0.297 52 V C -1.244 174.929 176.094 0.131 0.000 1.027 52 V CA -0.960 61.423 62.300 0.139 0.000 0.855 52 V CB 1.408 33.289 31.823 0.096 0.000 0.995 52 V HN 0.631 nan 8.190 nan 0.000 0.424 53 Y N 4.630 125.097 120.300 0.278 0.000 2.369 53 Y HA 0.587 5.137 4.550 0.000 0.000 0.337 53 Y C 0.032 176.082 175.900 0.249 0.000 0.961 53 Y CA -0.894 57.374 58.100 0.280 0.000 1.186 53 Y CB 1.290 39.884 38.460 0.223 0.000 1.139 53 Y HN 0.472 nan 8.280 nan 0.000 0.494 54 I N 4.326 125.109 120.570 0.355 0.000 2.322 54 I HA 0.146 4.316 4.170 0.000 0.000 0.292 54 I C 0.145 176.425 176.117 0.272 0.000 1.060 54 I CA 0.225 61.702 61.300 0.295 0.000 1.309 54 I CB -0.031 38.132 38.000 0.272 0.000 1.415 54 I HN 0.593 nan 8.210 nan 0.000 0.492 55 D N 3.548 124.084 120.400 0.227 0.000 2.585 55 D HA 0.858 5.498 4.640 0.000 0.000 0.254 55 D C -0.086 176.178 176.300 -0.060 0.000 1.067 55 D CA -0.067 54.029 54.000 0.160 0.000 1.090 55 D CB 2.523 43.484 40.800 0.268 0.000 1.408 55 D HN 0.596 nan 8.370 nan 0.000 0.554 56 G N 0.012 108.558 108.800 -0.423 0.000 2.346 56 G HA2 0.078 4.039 3.960 0.000 0.000 0.294 56 G HA3 0.078 4.039 3.960 0.000 0.000 0.294 56 G C -3.073 171.320 174.900 -0.845 0.000 1.294 56 G CA -0.956 43.565 45.100 -0.966 0.000 0.962 56 G HN 0.344 nan 8.290 nan 0.000 0.508 57 P HA 0.275 nan 4.420 nan 0.000 0.272 57 P C -0.256 177.053 177.300 0.015 0.000 1.240 57 P CA -0.347 62.678 63.100 -0.125 0.000 0.791 57 P CB 0.243 31.942 31.700 -0.003 0.000 0.978 58 H N -0.324 118.868 119.070 0.204 0.000 2.547 58 H HA 0.378 4.934 4.556 0.000 0.000 0.362 58 H C 1.037 176.514 175.328 0.248 0.000 1.181 58 H CA -0.364 55.806 56.048 0.203 0.000 1.376 58 H CB -0.402 29.517 29.762 0.262 0.000 1.488 58 H HN 0.768 nan 8.280 nan 0.000 0.583 59 G N 0.948 109.857 108.800 0.183 0.000 2.137 59 G HA2 -0.248 3.712 3.960 0.000 0.000 0.237 59 G HA3 -0.248 3.712 3.960 0.000 0.000 0.237 59 G C 0.596 175.499 174.900 0.006 0.000 1.002 59 G CA 0.453 45.640 45.100 0.144 0.000 0.702 59 G HN 0.598 nan 8.290 nan 0.000 0.515 60 M N -0.823 118.670 119.600 -0.179 0.000 2.491 60 M HA 0.332 4.812 4.480 0.000 0.000 0.259 60 M C 1.898 178.032 176.300 -0.277 0.000 1.163 60 M CA 1.257 56.308 55.300 -0.414 0.000 1.109 60 M CB 0.707 32.846 32.600 -0.769 0.000 1.353 60 M HN 1.217 nan 8.290 nan 0.000 0.500 61 G N 1.080 109.794 108.800 -0.142 0.000 2.154 61 G HA2 -0.196 3.764 3.960 0.000 0.000 0.186 61 G HA3 -0.196 3.764 3.960 0.000 0.000 0.186 61 G C 0.751 175.697 174.900 0.076 0.000 1.000 61 G CA 0.244 45.356 45.100 0.020 0.000 0.664 61 G HN 0.328 nan 8.290 nan 0.000 0.513 62 K N 0.144 120.499 120.400 -0.075 0.000 2.020 62 K HA -0.176 4.144 4.320 0.000 0.000 0.212 62 K C 2.957 179.659 176.600 0.170 0.000 1.050 62 K CA 2.404 58.727 56.287 0.060 0.000 0.929 62 K CB -0.430 32.060 32.500 -0.015 0.000 0.714 62 K HN 0.632 nan 8.250 nan 0.000 0.443 63 T N -1.228 113.420 114.554 0.156 0.000 2.759 63 T HA -0.153 4.197 4.350 0.000 0.000 0.269 63 T C 2.064 176.839 174.700 0.126 0.000 1.042 63 T CA 1.944 64.164 62.100 0.200 0.000 1.140 63 T CB -0.736 68.249 68.868 0.196 0.000 0.864 63 T HN 0.080 nan 8.240 nan 0.000 0.455 64 T N 2.624 117.236 114.554 0.096 0.000 2.622 64 T HA -0.146 4.204 4.350 0.000 0.000 0.266 64 T C 2.446 177.156 174.700 0.017 0.000 1.047 64 T CA 2.611 64.740 62.100 0.047 0.000 1.159 64 T CB -1.198 67.705 68.868 0.059 0.000 0.863 64 T HN 0.840 nan 8.240 nan 0.000 0.422 65 T N 1.149 115.750 114.554 0.078 0.000 2.849 65 T HA -0.180 4.170 4.350 0.000 0.000 0.270 65 T C 2.124 176.816 174.700 -0.013 0.000 1.066 65 T CA 1.994 64.119 62.100 0.043 0.000 1.130 65 T CB -1.060 67.863 68.868 0.093 0.000 0.864 65 T HN 0.604 nan 8.240 nan 0.000 0.481 66 T N -0.180 114.368 114.554 -0.010 0.000 2.942 66 T HA -0.045 4.305 4.350 0.000 0.000 0.265 66 T C 2.085 176.557 174.700 -0.381 0.000 1.062 66 T CA 0.589 62.633 62.100 -0.094 0.000 1.139 66 T CB -0.363 68.566 68.868 0.102 0.000 0.883 66 T HN 0.435 nan 8.240 nan 0.000 0.468 67 Q N 1.163 120.694 119.800 -0.448 0.000 2.050 67 Q HA 0.030 4.371 4.340 0.000 0.000 0.202 67 Q C 2.531 178.365 176.000 -0.276 0.000 0.980 67 Q CA 1.210 56.710 55.803 -0.506 0.000 0.840 67 Q CB -0.594 27.973 28.738 -0.285 0.000 0.898 67 Q HN 0.506 nan 8.270 nan 0.000 0.424 68 L N 0.380 121.503 121.223 -0.167 0.000 2.127 68 L HA -0.193 4.147 4.340 0.000 0.000 0.211 68 L C 2.429 179.237 176.870 -0.103 0.000 1.089 68 L CA 0.567 55.342 54.840 -0.107 0.000 0.757 68 L CB -0.364 41.654 42.059 -0.068 0.000 0.899 68 L HN 0.185 nan 8.230 nan 0.000 0.434 69 L N -0.976 120.179 121.223 -0.115 0.000 2.131 69 L HA -0.088 4.252 4.340 0.000 0.000 0.206 69 L C 2.180 178.992 176.870 -0.097 0.000 1.087 69 L CA 1.263 56.049 54.840 -0.090 0.000 0.767 69 L CB -0.054 41.963 42.059 -0.071 0.000 0.917 69 L HN -0.111 nan 8.230 nan 0.000 0.441 70 V N -0.119 119.709 119.914 -0.143 0.000 3.041 70 V HA -0.064 4.057 4.120 0.000 0.000 0.260 70 V C 2.446 178.482 176.094 -0.097 0.000 1.105 70 V CA 1.087 63.314 62.300 -0.121 0.000 1.125 70 V CB -0.714 31.010 31.823 -0.165 0.000 0.730 70 V HN 0.537 nan 8.190 nan 0.000 0.479 71 A N -0.866 121.892 122.820 -0.104 0.000 2.235 71 A HA 0.160 4.481 4.320 0.000 0.000 0.208 71 A C 0.897 178.447 177.584 -0.057 0.000 1.172 71 A CA 0.663 52.654 52.037 -0.076 0.000 0.786 71 A CB -0.180 18.774 19.000 -0.077 0.000 0.804 71 A HN 0.365 nan 8.150 nan 0.000 0.479 78 I N 0.936 121.481 120.570 -0.042 0.000 2.571 78 I HA 0.625 4.795 4.170 0.000 0.000 0.289 78 I C -1.687 174.400 176.117 -0.050 0.000 1.115 78 I CA -0.857 60.413 61.300 -0.049 0.000 1.045 78 I CB 1.697 39.670 38.000 -0.045 0.000 1.238 78 I HN -0.104 nan 8.210 nan 0.000 0.424 79 V N 6.563 126.433 119.914 -0.074 0.000 2.960 79 V HA 0.474 4.594 4.120 0.000 0.000 0.315 79 V C -1.356 174.699 176.094 -0.066 0.000 1.087 79 V CA -0.796 61.461 62.300 -0.073 0.000 0.982 79 V CB 2.041 33.792 31.823 -0.119 0.000 1.039 79 V HN 0.611 nan 8.190 nan 0.000 0.437 80 Y N 1.802 121.980 120.300 -0.202 0.000 2.341 80 Y HA 0.709 5.260 4.550 0.000 0.000 0.338 80 Y C -0.647 175.090 175.900 -0.271 0.000 0.965 80 Y CA -1.220 56.750 58.100 -0.217 0.000 1.108 80 Y CB 1.887 40.275 38.460 -0.120 0.000 1.180 80 Y HN 0.355 nan 8.280 nan 0.000 0.458 81 V N 9.554 128.994 119.914 -0.792 0.000 2.311 81 V HA 0.396 4.516 4.120 0.000 0.000 0.275 81 V C -2.130 173.408 176.094 -0.926 0.000 1.022 81 V CA -1.654 60.122 62.300 -0.874 0.000 0.830 81 V CB 0.870 32.084 31.823 -1.014 0.000 1.012 81 V HN 0.670 nan 8.190 nan 0.000 0.452 82 P HA 0.251 nan 4.420 nan 0.000 0.282 82 P C -0.264 176.926 177.300 -0.183 0.000 1.287 82 P CA -0.621 62.157 63.100 -0.537 0.000 0.792 82 P CB 1.213 32.706 31.700 -0.345 0.000 1.163 83 E N 1.008 121.135 120.200 -0.120 0.000 2.376 83 E HA 0.050 4.400 4.350 0.000 0.000 0.266 83 E C -1.551 174.796 176.600 -0.422 0.000 1.009 83 E CA -1.588 54.691 56.400 -0.201 0.000 0.902 83 E CB 0.156 29.784 29.700 -0.122 0.000 0.972 83 E HN 0.260 nan 8.360 nan 0.000 0.439 84 P HA 0.003 nan 4.420 nan 0.000 0.212 84 P C 0.627 177.330 177.300 -0.995 0.000 1.816 84 P CA -0.011 62.642 63.100 -0.745 0.000 0.944 84 P CB 0.249 31.555 31.700 -0.657 0.000 1.896 85 M N 0.033 119.188 119.600 -0.741 0.000 2.106 85 M HA -0.122 4.359 4.480 0.000 0.000 0.259 85 M C 1.515 177.736 176.300 -0.133 0.000 1.068 85 M CA 1.984 57.078 55.300 -0.344 0.000 1.100 85 M CB -1.843 30.692 32.600 -0.108 0.000 1.351 85 M HN 0.111 nan 8.290 nan 0.000 0.404 86 T N -0.883 113.577 114.554 -0.156 0.000 2.833 86 T HA -0.183 4.167 4.350 0.000 0.000 0.269 86 T C 1.609 176.261 174.700 -0.080 0.000 1.054 86 T CA 1.111 63.156 62.100 -0.091 0.000 1.135 86 T CB -0.453 68.356 68.868 -0.098 0.000 0.869 86 T HN 0.377 nan 8.240 nan 0.000 0.466 87 Y N 0.171 120.349 120.300 -0.204 0.000 2.263 87 Y HA -0.063 4.488 4.550 0.000 0.000 0.292 87 Y C 1.840 177.803 175.900 0.105 0.000 1.130 87 Y CA 0.855 58.889 58.100 -0.110 0.000 1.179 87 Y CB -0.142 38.197 38.460 -0.200 0.000 0.998 87 Y HN 0.178 nan 8.280 nan 0.000 0.532 88 W N 0.550 121.882 121.300 0.054 0.000 2.418 88 W HA -0.015 4.645 4.660 0.000 0.000 0.292 88 W C 2.099 178.590 176.519 -0.047 0.000 1.213 88 W CA 0.823 58.184 57.345 0.026 0.000 1.283 88 W CB -0.709 28.793 29.460 0.069 0.000 1.119 88 W HN 0.062 nan 8.180 nan 0.000 0.542 89 R N -0.686 119.918 120.500 0.173 0.000 2.223 89 R HA 0.091 4.431 4.340 0.000 0.000 0.198 89 R C 1.400 177.698 176.300 -0.005 0.000 0.984 89 R CA 0.992 57.138 56.100 0.077 0.000 1.018 89 R CB -0.031 30.310 30.300 0.069 0.000 0.945 89 R HN 0.157 nan 8.270 nan 0.000 0.479 90 V N -0.365 119.511 119.914 -0.064 0.000 3.629 90 V HA 0.001 4.121 4.120 0.000 0.000 0.194 90 V C 2.028 178.011 176.094 -0.185 0.000 1.343 90 V CA -0.028 62.212 62.300 -0.101 0.000 1.292 90 V CB -0.424 31.355 31.823 -0.073 0.000 1.287 90 V HN -0.031 nan 8.190 nan 0.000 0.554 91 L N 1.436 122.503 121.223 -0.260 0.000 2.042 91 L HA -0.042 4.299 4.340 0.000 0.000 0.210 91 L C 2.423 178.971 176.870 -0.538 0.000 1.076 91 L CA 2.222 56.866 54.840 -0.328 0.000 0.749 91 L CB -0.968 40.952 42.059 -0.233 0.000 0.893 91 L HN 0.552 nan 8.230 nan 0.000 0.432 92 G N -1.190 106.996 108.800 -1.023 0.000 2.545 92 G HA2 0.440 4.400 3.960 0.000 0.000 0.212 92 G HA3 0.440 4.400 3.960 0.000 0.000 0.212 92 G C 0.416 175.139 174.900 -0.295 0.000 1.144 92 G CA 0.716 45.287 45.100 -0.882 0.000 0.813 92 G HN 0.496 nan 8.290 nan 0.000 0.531 93 A N -1.137 121.542 122.820 -0.235 0.000 2.438 93 A HA 0.647 4.967 4.320 0.000 0.000 0.301 93 A C -0.882 176.660 177.584 -0.071 0.000 1.101 93 A CA 0.063 52.042 52.037 -0.097 0.000 0.621 93 A CB 0.240 19.216 19.000 -0.041 0.000 1.350 93 A HN 0.573 nan 8.150 nan 0.000 0.496 94 S N 1.077 116.757 115.700 -0.033 0.000 2.422 94 S HA 0.473 4.943 4.470 0.000 0.000 0.298 94 S C -0.354 174.250 174.600 0.005 0.000 1.118 94 S CA 0.066 58.257 58.200 -0.016 0.000 1.083 94 S CB -0.266 62.926 63.200 -0.012 0.000 0.971 94 S HN 0.724 nan 8.310 nan 0.000 0.478 95 E N 3.155 123.368 120.200 0.021 0.000 2.222 95 E HA -0.156 4.194 4.350 0.000 0.000 0.189 95 E C 0.765 177.391 176.600 0.043 0.000 1.415 95 E CA 0.962 57.388 56.400 0.043 0.000 0.689 95 E CB -2.296 27.423 29.700 0.032 0.000 1.107 95 E HN 0.802 nan 8.360 nan 0.000 0.350 96 T N -0.180 114.403 114.554 0.049 0.000 2.788 96 T HA -0.090 4.260 4.350 0.000 0.000 0.268 96 T C 2.052 176.742 174.700 -0.016 0.000 1.044 96 T CA 1.221 63.323 62.100 0.003 0.000 1.139 96 T CB 0.030 68.882 68.868 -0.027 0.000 0.867 96 T HN 0.377 nan 8.240 nan 0.000 0.454 97 I N 1.469 122.051 120.570 0.020 0.000 2.208 97 I HA -0.210 3.960 4.170 0.000 0.000 0.245 97 I C 2.964 179.180 176.117 0.165 0.000 1.097 97 I CA 1.175 62.515 61.300 0.066 0.000 1.363 97 I CB -0.530 37.537 38.000 0.112 0.000 1.051 97 I HN 0.223 nan 8.210 nan 0.000 0.413 98 A N 0.854 123.736 122.820 0.103 0.000 1.902 98 A HA -0.258 4.062 4.320 0.000 0.000 0.217 98 A C 2.081 179.719 177.584 0.089 0.000 1.181 98 A CA 2.179 54.273 52.037 0.093 0.000 0.623 98 A CB -0.784 18.246 19.000 0.049 0.000 0.818 98 A HN 0.443 nan 8.150 nan 0.000 0.443 99 N N 0.335 119.066 118.700 0.051 0.000 2.069 99 N HA -0.141 4.600 4.740 0.000 0.000 0.191 99 N C 1.512 177.032 175.510 0.016 0.000 1.031 99 N CA 1.975 55.042 53.050 0.028 0.000 0.852 99 N CB -0.422 38.070 38.487 0.008 0.000 1.018 99 N HN 0.530 nan 8.380 nan 0.000 0.423 100 I N -0.597 119.963 120.570 -0.017 0.000 2.099 100 I HA -0.336 3.834 4.170 0.000 0.000 0.239 100 I C 1.585 177.628 176.117 -0.124 0.000 1.066 100 I CA 1.402 62.632 61.300 -0.117 0.000 1.324 100 I CB -0.441 37.413 38.000 -0.244 0.000 1.037 100 I HN 0.200 nan 8.210 nan 0.000 0.401 101 Y N 0.403 120.692 120.300 -0.017 0.000 2.352 101 Y HA -0.184 4.366 4.550 0.000 0.000 0.292 101 Y C 2.772 178.691 175.900 0.032 0.000 1.136 101 Y CA 1.334 59.437 58.100 0.006 0.000 1.227 101 Y CB -0.773 37.683 38.460 -0.007 0.000 0.991 101 Y HN 0.138 nan 8.280 nan 0.000 0.545 102 T N -1.134 113.511 114.554 0.152 0.000 2.812 102 T HA -0.138 4.212 4.350 0.000 0.000 0.264 102 T C 1.930 176.707 174.700 0.129 0.000 1.042 102 T CA 1.842 64.013 62.100 0.118 0.000 1.140 102 T CB -0.420 68.491 68.868 0.071 0.000 0.870 102 T HN 0.347 nan 8.240 nan 0.000 0.445 103 T N 1.840 116.438 114.554 0.073 0.000 2.684 103 T HA -0.171 4.180 4.350 0.000 0.000 0.267 103 T C 2.084 176.811 174.700 0.046 0.000 1.036 103 T CA 1.463 63.590 62.100 0.045 0.000 1.148 103 T CB -0.353 68.522 68.868 0.011 0.000 0.863 103 T HN 0.241 nan 8.240 nan 0.000 0.436 104 Q N 0.436 120.258 119.800 0.036 0.000 2.096 104 Q HA -0.163 4.178 4.340 0.000 0.000 0.204 104 Q C 1.989 178.033 176.000 0.074 0.000 0.982 104 Q CA 1.988 57.808 55.803 0.028 0.000 0.850 104 Q CB -0.539 28.201 28.738 0.003 0.000 0.901 104 Q HN 0.753 nan 8.270 nan 0.000 0.422 105 H N -0.359 118.729 119.070 0.031 0.000 2.290 105 H HA -0.079 4.477 4.556 0.000 0.000 0.298 105 H C 1.715 177.054 175.328 0.019 0.000 1.087 105 H CA 2.084 58.152 56.048 0.033 0.000 1.291 105 H CB 0.167 29.957 29.762 0.047 0.000 1.369 105 H HN 0.076 nan 8.280 nan 0.000 0.492 106 R N 0.658 121.214 120.500 0.094 0.000 2.082 106 R HA -0.133 4.207 4.340 0.000 0.000 0.234 106 R C 2.594 178.870 176.300 -0.040 0.000 1.136 106 R CA 1.260 57.370 56.100 0.016 0.000 0.935 106 R CB -1.422 28.910 30.300 0.052 0.000 0.842 106 R HN 0.420 nan 8.270 nan 0.000 0.430 107 L N 1.597 122.809 121.223 -0.018 0.000 1.978 107 L HA -0.255 4.086 4.340 0.000 0.000 0.218 107 L C 1.331 178.167 176.870 -0.057 0.000 1.075 107 L CA 2.202 57.024 54.840 -0.029 0.000 0.767 107 L CB -0.743 41.305 42.059 -0.018 0.000 0.890 107 L HN 0.159 nan 8.230 nan 0.000 0.434 108 D N -0.443 119.912 120.400 -0.075 0.000 2.158 108 D HA -0.234 4.406 4.640 0.000 0.000 0.197 108 D C 2.219 178.444 176.300 -0.126 0.000 0.995 108 D CA 1.099 55.041 54.000 -0.096 0.000 0.846 108 D CB -0.055 40.683 40.800 -0.103 0.000 0.941 108 D HN 0.347 nan 8.370 nan 0.000 0.456 109 Q N -0.735 118.956 119.800 -0.181 0.000 2.311 109 Q HA 0.150 4.490 4.340 0.000 0.000 0.203 109 Q C 1.404 177.351 176.000 -0.089 0.000 0.954 109 Q CA 0.957 56.658 55.803 -0.170 0.000 0.885 109 Q CB -0.028 28.568 28.738 -0.237 0.000 0.963 109 Q HN 0.363 nan 8.270 nan 0.000 0.471 110 G N 0.098 108.857 108.800 -0.068 0.000 2.143 110 G HA2 -0.321 3.639 3.960 0.000 0.000 0.249 110 G HA3 -0.321 3.639 3.960 0.000 0.000 0.249 110 G C 0.538 175.422 174.900 -0.028 0.000 0.981 110 G CA 0.527 45.602 45.100 -0.041 0.000 0.665 110 G HN 0.459 nan 8.290 nan 0.000 0.528 111 E N -0.391 119.792 120.200 -0.028 0.000 2.427 111 E HA 0.274 4.624 4.350 0.000 0.000 0.196 111 E C 1.488 178.087 176.600 -0.002 0.000 1.028 111 E CA 1.032 57.426 56.400 -0.010 0.000 0.864 111 E CB 0.168 29.868 29.700 -0.000 0.000 0.813 111 E HN 0.916 nan 8.360 nan 0.000 0.514 112 I N -3.520 117.046 120.570 -0.005 0.000 3.279 112 I HA 0.448 4.618 4.170 0.000 0.000 0.315 112 I C -0.426 175.689 176.117 -0.004 0.000 1.187 112 I CA -1.281 60.020 61.300 0.001 0.000 0.953 112 I CB 2.088 40.092 38.000 0.007 0.000 1.279 112 I HN -0.214 nan 8.210 nan 0.000 0.465 113 S N 1.669 117.370 115.700 0.001 0.000 2.690 113 S HA 0.702 5.172 4.470 0.000 0.000 0.291 113 S C 1.019 175.620 174.600 0.002 0.000 1.138 113 S CA -0.106 58.094 58.200 -0.000 0.000 1.013 113 S CB 1.689 64.891 63.200 0.003 0.000 1.053 113 S HN 1.089 nan 8.310 nan 0.000 0.539 114 A N 1.531 124.352 122.820 0.002 0.000 1.940 114 A HA 0.100 4.420 4.320 0.000 0.000 0.219 114 A C 2.107 179.700 177.584 0.015 0.000 1.176 114 A CA 1.886 53.926 52.037 0.006 0.000 0.631 114 A CB -1.776 17.227 19.000 0.006 0.000 0.814 114 A HN 1.208 nan 8.150 nan 0.000 0.446 115 G N -0.616 108.193 108.800 0.015 0.000 2.422 115 G HA2 -0.161 3.800 3.960 0.000 0.000 0.218 115 G HA3 -0.161 3.800 3.960 0.000 0.000 0.218 115 G C 1.098 176.009 174.900 0.018 0.000 1.140 115 G CA 1.168 46.279 45.100 0.018 0.000 0.775 115 G HN 0.468 nan 8.290 nan 0.000 0.545 116 D N 0.983 121.391 120.400 0.015 0.000 2.103 116 D HA 0.060 4.700 4.640 0.000 0.000 0.199 116 D C 2.844 179.154 176.300 0.017 0.000 0.978 116 D CA 1.089 55.098 54.000 0.015 0.000 0.829 116 D CB -0.563 40.244 40.800 0.013 0.000 0.981 116 D HN 0.247 nan 8.370 nan 0.000 0.464 117 A N 1.455 124.283 122.820 0.015 0.000 1.859 117 A HA -0.183 4.137 4.320 0.000 0.000 0.217 117 A C 2.353 179.950 177.584 0.022 0.000 1.198 117 A CA 2.937 54.983 52.037 0.014 0.000 0.629 117 A CB -1.133 17.872 19.000 0.007 0.000 0.830 117 A HN 0.240 nan 8.150 nan 0.000 0.446 118 A N -0.906 121.931 122.820 0.030 0.000 1.917 118 A HA -0.095 4.225 4.320 0.000 0.000 0.219 118 A C 2.250 179.862 177.584 0.047 0.000 1.182 118 A CA 2.103 54.167 52.037 0.045 0.000 0.633 118 A CB -1.093 17.934 19.000 0.046 0.000 0.819 118 A HN 0.521 nan 8.150 nan 0.000 0.448 119 V N -0.530 119.405 119.914 0.035 0.000 2.490 119 V HA -0.199 3.921 4.120 0.000 0.000 0.250 119 V C 2.487 178.604 176.094 0.039 0.000 1.061 119 V CA 1.930 64.250 62.300 0.034 0.000 1.064 119 V CB -0.393 31.445 31.823 0.025 0.000 0.670 119 V HN 0.410 nan 8.190 nan 0.000 0.461 120 V N -1.284 118.649 119.914 0.032 0.000 2.535 120 V HA -0.140 3.980 4.120 0.000 0.000 0.246 120 V C 2.371 178.482 176.094 0.027 0.000 1.045 120 V CA 1.231 63.548 62.300 0.027 0.000 1.058 120 V CB -0.441 31.393 31.823 0.017 0.000 0.689 120 V HN 0.369 nan 8.190 nan 0.000 0.461 121 M N 0.101 119.719 119.600 0.030 0.000 2.175 121 M HA -0.106 4.374 4.480 0.000 0.000 0.264 121 M C 2.258 178.603 176.300 0.076 0.000 1.063 121 M CA 1.748 57.063 55.300 0.026 0.000 1.119 121 M CB -1.515 31.100 32.600 0.025 0.000 1.377 121 M HN 0.381 nan 8.290 nan 0.000 0.415 122 T N -0.140 114.490 114.554 0.127 0.000 2.777 122 T HA -0.099 4.251 4.350 0.000 0.000 0.266 122 T C 2.091 176.931 174.700 0.233 0.000 1.040 122 T CA 1.829 64.074 62.100 0.242 0.000 1.141 122 T CB -0.206 68.761 68.868 0.166 0.000 0.868 122 T HN 0.394 nan 8.240 nan 0.000 0.444 123 S N 0.889 116.666 115.700 0.127 0.000 2.368 123 S HA 0.001 4.471 4.470 0.000 0.000 0.224 123 S C 2.407 177.055 174.600 0.081 0.000 1.029 123 S CA 1.178 59.441 58.200 0.105 0.000 0.988 123 S CB -0.505 62.735 63.200 0.066 0.000 0.838 123 S HN 0.495 nan 8.310 nan 0.000 0.462 124 A N 1.203 124.046 122.820 0.038 0.000 1.902 124 A HA -0.082 4.238 4.320 0.000 0.000 0.217 124 A C 2.171 179.724 177.584 -0.050 0.000 1.181 124 A CA 1.413 53.442 52.037 -0.014 0.000 0.623 124 A CB -0.724 18.245 19.000 -0.052 0.000 0.818 124 A HN 0.549 nan 8.150 nan 0.000 0.443 125 Q N -0.468 119.297 119.800 -0.058 0.000 2.364 125 Q HA -0.072 4.268 4.340 0.000 0.000 0.209 125 Q C 1.978 177.883 176.000 -0.158 0.000 0.977 125 Q CA 0.674 56.371 55.803 -0.177 0.000 0.885 125 Q CB -0.324 28.235 28.738 -0.298 0.000 0.941 125 Q HN 0.664 nan 8.270 nan 0.000 0.464 126 I N 0.208 120.794 120.570 0.027 0.000 2.233 126 I HA -0.188 3.982 4.170 0.000 0.000 0.243 126 I C 1.879 178.068 176.117 0.119 0.000 1.093 126 I CA 1.246 62.616 61.300 0.117 0.000 1.380 126 I CB -1.062 37.056 38.000 0.196 0.000 1.067 126 I HN 0.151 nan 8.210 nan 0.000 0.413 127 T N 1.291 115.924 114.554 0.132 0.000 2.746 127 T HA -0.161 4.190 4.350 0.000 0.000 0.267 127 T C 1.940 176.818 174.700 0.296 0.000 1.039 127 T CA 1.199 63.446 62.100 0.245 0.000 1.142 127 T CB -0.110 68.859 68.868 0.168 0.000 0.866 127 T HN 0.148 nan 8.240 nan 0.000 0.444 128 M N 0.887 120.530 119.600 0.070 0.000 2.296 128 M HA 0.063 4.543 4.480 0.000 0.000 0.265 128 M C 2.556 179.054 176.300 0.330 0.000 1.064 128 M CA 1.195 56.492 55.300 -0.004 0.000 1.109 128 M CB -1.272 31.098 32.600 -0.383 0.000 1.396 128 M HN 0.391 nan 8.290 nan 0.000 0.430 129 G N -1.061 107.853 108.800 0.190 0.000 2.986 129 G HA2 -0.021 3.940 3.960 0.000 0.000 0.213 129 G HA3 -0.021 3.940 3.960 0.000 0.000 0.213 129 G C 1.514 176.563 174.900 0.248 0.000 1.156 129 G CA -0.121 45.129 45.100 0.249 0.000 0.763 129 G HN 0.196 nan 8.290 nan 0.000 0.547 130 M N 1.360 121.047 119.600 0.145 0.000 2.082 130 M HA -0.046 4.434 4.480 0.000 0.000 0.258 130 M C -0.649 175.582 176.300 -0.115 0.000 1.069 130 M CA 1.673 56.969 55.300 -0.006 0.000 1.102 130 M CB -1.098 31.462 32.600 -0.066 0.000 1.336 130 M HN 0.038 nan 8.290 nan 0.000 0.404 131 P HA -0.128 nan 4.420 nan 0.000 0.217 131 P C 0.931 178.239 177.300 0.014 0.000 1.150 131 P CA 1.321 64.274 63.100 -0.245 0.000 0.832 131 P CB -0.310 31.147 31.700 -0.405 0.000 0.787 132 Y N -0.185 120.180 120.300 0.108 0.000 2.200 132 Y HA -0.113 4.437 4.550 0.000 0.000 0.290 132 Y C 2.589 178.495 175.900 0.009 0.000 1.137 132 Y CA 1.369 59.510 58.100 0.068 0.000 1.163 132 Y CB -1.416 37.069 38.460 0.042 0.000 0.988 132 Y HN -0.103 nan 8.280 nan 0.000 0.518 133 A N -0.041 122.881 122.820 0.170 0.000 1.873 133 A HA -0.142 4.178 4.320 0.000 0.000 0.215 133 A C 2.334 179.957 177.584 0.066 0.000 1.186 133 A CA 2.134 54.223 52.037 0.086 0.000 0.616 133 A CB -1.372 17.674 19.000 0.077 0.000 0.823 133 A HN 0.307 nan 8.150 nan 0.000 0.442 134 V N -2.522 117.426 119.914 0.056 0.000 2.358 134 V HA -0.177 3.943 4.120 0.000 0.000 0.246 134 V C 2.250 178.395 176.094 0.084 0.000 1.047 134 V CA 2.531 64.863 62.300 0.053 0.000 1.035 134 V CB -1.988 29.849 31.823 0.024 0.000 0.658 134 V HN 0.404 nan 8.190 nan 0.000 0.452 135 T N 0.629 115.255 114.554 0.118 0.000 2.720 135 T HA -0.257 4.093 4.350 0.000 0.000 0.268 135 T C 1.668 176.444 174.700 0.126 0.000 1.037 135 T CA 2.435 64.623 62.100 0.148 0.000 1.144 135 T CB -0.517 68.446 68.868 0.158 0.000 0.864 135 T HN 0.777 nan 8.240 nan 0.000 0.444 136 D N 0.561 121.013 120.400 0.086 0.000 2.144 136 D HA 0.033 4.673 4.640 0.000 0.000 0.200 136 D C 2.189 178.532 176.300 0.071 0.000 0.978 136 D CA 0.977 55.011 54.000 0.058 0.000 0.833 136 D CB -0.193 40.600 40.800 -0.013 0.000 0.961 136 D HN 0.348 nan 8.370 nan 0.000 0.470 137 A N -0.246 122.613 122.820 0.066 0.000 1.930 137 A HA -0.045 4.275 4.320 0.000 0.000 0.217 137 A C 2.310 179.939 177.584 0.074 0.000 1.175 137 A CA 1.040 53.112 52.037 0.060 0.000 0.627 137 A CB -0.516 18.514 19.000 0.050 0.000 0.815 137 A HN 0.233 nan 8.150 nan 0.000 0.443 138 V N -0.746 119.224 119.914 0.094 0.000 2.871 138 V HA -0.098 4.022 4.120 0.000 0.000 0.256 138 V C 2.294 178.498 176.094 0.184 0.000 1.082 138 V CA 1.463 63.834 62.300 0.119 0.000 1.105 138 V CB -0.126 31.766 31.823 0.115 0.000 0.713 138 V HN 0.506 nan 8.190 nan 0.000 0.473 139 L N 0.329 121.659 121.223 0.177 0.000 2.168 139 L HA 0.233 4.574 4.340 0.000 0.000 0.203 139 L C 2.528 179.524 176.870 0.209 0.000 1.078 139 L CA 1.828 56.804 54.840 0.227 0.000 0.780 139 L CB -0.889 41.291 42.059 0.203 0.000 0.939 139 L HN 0.211 nan 8.230 nan 0.000 0.451 140 A N 0.955 123.855 122.820 0.135 0.000 1.954 140 A HA -0.214 4.106 4.320 0.000 0.000 0.222 140 A C -0.170 177.453 177.584 0.066 0.000 1.199 140 A CA 2.444 54.538 52.037 0.096 0.000 0.657 140 A CB -2.225 16.814 19.000 0.065 0.000 0.823 140 A HN 0.497 nan 8.150 nan 0.000 0.463 141 P HA -0.061 nan 4.420 nan 0.000 0.231 141 P C 0.433 177.667 177.300 -0.111 0.000 1.168 141 P CA 1.238 64.293 63.100 -0.075 0.000 0.779 141 P CB -0.300 31.307 31.700 -0.155 0.000 0.844 142 H N -0.863 118.243 119.070 0.060 0.000 2.551 142 H HA 0.122 4.679 4.556 0.000 0.000 0.266 142 H C 0.822 176.194 175.328 0.074 0.000 0.964 142 H CA -0.121 55.964 56.048 0.062 0.000 1.180 142 H CB 0.007 29.806 29.762 0.061 0.000 1.408 142 H HN 0.031 nan 8.280 nan 0.000 0.563 143 I N 1.811 122.487 120.570 0.177 0.000 2.352 143 I HA 0.178 4.348 4.170 0.000 0.000 0.290 143 I C 1.232 177.423 176.117 0.123 0.000 1.036 143 I CA 0.134 61.524 61.300 0.150 0.000 1.336 143 I CB 0.636 38.722 38.000 0.142 0.000 1.407 143 I HN 0.149 nan 8.210 nan 0.000 0.497 144 G N 4.195 113.077 108.800 0.136 0.000 2.642 144 G HA2 0.604 4.564 3.960 0.000 0.000 0.291 144 G HA3 0.604 4.564 3.960 0.000 0.000 0.291 144 G C 0.183 175.168 174.900 0.141 0.000 1.345 144 G CA -0.630 44.556 45.100 0.143 0.000 1.043 144 G HN 0.720 nan 8.290 nan 0.000 0.528 145 G N -1.134 107.768 108.800 0.169 0.000 2.664 145 G HA2 0.367 4.327 3.960 0.000 0.000 0.242 145 G HA3 0.367 4.327 3.960 0.000 0.000 0.242 145 G C -0.015 174.946 174.900 0.100 0.000 1.225 145 G CA -0.318 44.870 45.100 0.146 0.000 0.849 145 G HN 0.585 nan 8.290 nan 0.000 0.581 146 E N -0.218 120.019 120.200 0.061 0.000 2.414 146 E HA 0.343 4.693 4.350 0.000 0.000 0.263 146 E C 0.738 177.274 176.600 -0.105 0.000 1.000 146 E CA 0.061 56.456 56.400 -0.009 0.000 0.914 146 E CB 0.793 30.518 29.700 0.041 0.000 0.948 146 E HN 0.573 nan 8.360 nan 0.000 0.444 155 P HA 0.460 nan 4.420 nan 0.000 0.266 155 P C 1.149 178.446 177.300 -0.006 0.000 1.195 155 P CA 0.534 63.628 63.100 -0.009 0.000 0.768 155 P CB 1.103 32.793 31.700 -0.016 0.000 0.838 156 A N 2.319 125.141 122.820 0.002 0.000 2.168 156 A HA 0.132 4.453 4.320 0.000 0.000 0.215 156 A C 0.491 178.069 177.584 -0.010 0.000 1.152 156 A CA 0.966 53.003 52.037 0.001 0.000 0.716 156 A CB -0.474 18.533 19.000 0.011 0.000 0.794 156 A HN 0.491 nan 8.150 nan 0.000 0.465 157 L N -1.860 119.355 121.223 -0.013 0.000 2.549 157 L HA 0.506 4.846 4.340 0.000 0.000 0.259 157 L C -1.338 175.514 176.870 -0.030 0.000 0.934 157 L CA 0.144 54.968 54.840 -0.027 0.000 0.865 157 L CB 2.149 44.189 42.059 -0.032 0.000 1.352 157 L HN -0.084 nan 8.230 nan 0.000 0.410 158 T N 5.390 119.917 114.554 -0.045 0.000 2.809 158 T HA 0.545 4.895 4.350 0.000 0.000 0.284 158 T C -0.743 173.906 174.700 -0.084 0.000 0.992 158 T CA -0.267 61.805 62.100 -0.046 0.000 0.957 158 T CB 1.083 69.927 68.868 -0.041 0.000 0.942 158 T HN 0.483 nan 8.240 nan 0.000 0.439 159 L N 4.912 126.072 121.223 -0.105 0.000 2.276 159 L HA 0.499 4.839 4.340 0.000 0.000 0.286 159 L C -0.731 175.980 176.870 -0.265 0.000 1.024 159 L CA -0.889 53.790 54.840 -0.268 0.000 0.826 159 L CB 0.678 42.543 42.059 -0.322 0.000 1.211 159 L HN 0.477 nan 8.230 nan 0.000 0.422 160 I N 4.553 124.972 120.570 -0.251 0.000 2.315 160 I HA 0.297 4.468 4.170 0.000 0.000 0.291 160 I C -0.104 175.889 176.117 -0.205 0.000 1.006 160 I CA -0.088 61.170 61.300 -0.070 0.000 1.265 160 I CB 0.894 38.954 38.000 0.101 0.000 1.387 160 I HN 0.305 nan 8.210 nan 0.000 0.475 161 F N 3.585 123.448 119.950 -0.146 0.000 2.483 161 F HA 0.339 4.866 4.527 0.000 0.000 0.329 161 F C 0.917 176.725 175.800 0.013 0.000 1.064 161 F CA -0.668 57.228 58.000 -0.174 0.000 0.986 161 F CB 1.248 40.101 39.000 -0.246 0.000 1.218 161 F HN 0.360 nan 8.300 nan 0.000 0.484 162 D N 3.062 123.592 120.400 0.218 0.000 2.485 162 D HA 0.322 4.962 4.640 0.000 0.000 0.229 162 D C -0.355 176.200 176.300 0.426 0.000 1.101 162 D CA 0.098 54.252 54.000 0.257 0.000 0.906 162 D CB 0.241 41.101 40.800 0.099 0.000 1.019 162 D HN 0.553 nan 8.370 nan 0.000 0.516 163 R N 0.932 121.676 120.500 0.407 0.000 3.976 163 R HA -0.178 4.162 4.340 0.000 0.000 0.448 163 R C -0.491 176.052 176.300 0.405 0.000 0.289 163 R CA 0.083 56.399 56.100 0.361 0.000 1.411 163 R CB -0.480 29.968 30.300 0.247 0.000 1.199 163 R HN 0.623 nan 8.270 nan 0.000 0.493 164 H N 1.301 120.431 119.070 0.101 0.000 2.651 164 H HA 0.261 4.817 4.556 0.000 0.000 0.353 164 H C -1.878 173.312 175.328 -0.229 0.000 1.178 164 H CA -2.098 53.906 56.048 -0.074 0.000 1.224 164 H CB 2.092 31.662 29.762 -0.321 0.000 1.702 164 H HN 0.194 nan 8.280 nan 0.000 0.550 165 P HA -0.140 nan 4.420 nan 0.000 0.218 165 P C 1.595 178.808 177.300 -0.145 0.000 1.146 165 P CA 1.711 64.611 63.100 -0.333 0.000 0.813 165 P CB -0.118 31.378 31.700 -0.339 0.000 0.778 166 I N -4.449 116.166 120.570 0.074 0.000 2.756 166 I HA -0.115 4.055 4.170 0.000 0.000 0.262 166 I C 1.901 178.007 176.117 -0.018 0.000 1.225 166 I CA 1.245 62.565 61.300 0.033 0.000 1.472 166 I CB -0.946 37.071 38.000 0.029 0.000 1.094 166 I HN -0.182 nan 8.210 nan 0.000 0.454 167 A N 1.624 124.438 122.820 -0.011 0.000 1.898 167 A HA 0.081 4.401 4.320 0.000 0.000 0.216 167 A C 2.545 180.162 177.584 0.056 0.000 1.181 167 A CA 1.780 53.883 52.037 0.110 0.000 0.620 167 A CB -0.726 18.349 19.000 0.125 0.000 0.819 167 A HN 0.575 nan 8.150 nan 0.000 0.442 168 A N -0.862 121.867 122.820 -0.152 0.000 1.943 168 A HA 0.288 4.609 4.320 0.000 0.000 0.213 168 A C 1.918 179.350 177.584 -0.253 0.000 1.181 168 A CA 0.909 52.829 52.037 -0.195 0.000 0.653 168 A CB -0.324 18.561 19.000 -0.191 0.000 0.833 168 A HN 0.402 nan 8.150 nan 0.000 0.451 169 L N -1.136 119.977 121.223 -0.184 0.000 2.558 169 L HA 0.146 4.486 4.340 0.000 0.000 0.225 169 L C 1.789 178.629 176.870 -0.050 0.000 1.128 169 L CA 0.294 55.039 54.840 -0.157 0.000 0.868 169 L CB 0.295 42.335 42.059 -0.031 0.000 1.006 169 L HN 0.494 nan 8.230 nan 0.000 0.454 170 L N -2.839 118.354 121.223 -0.051 0.000 2.692 170 L HA 0.115 4.455 4.340 0.000 0.000 0.175 170 L C 2.031 178.862 176.870 -0.065 0.000 1.112 170 L CA 0.936 55.762 54.840 -0.024 0.000 0.908 170 L CB -0.437 41.595 42.059 -0.045 0.000 1.672 170 L HN -0.042 nan 8.230 nan 0.000 0.500 171 C N 0.194 119.405 119.300 -0.148 0.000 2.413 171 C HA -0.146 4.314 4.460 0.000 0.000 0.277 171 C C 2.533 177.387 174.990 -0.227 0.000 1.228 171 C CA 1.219 60.059 59.018 -0.297 0.000 1.731 171 C CB -1.299 26.067 27.740 -0.624 0.000 2.042 171 C HN 0.645 nan 8.230 nan 0.000 0.468 172 Y N 1.147 121.390 120.300 -0.096 0.000 2.242 172 Y HA -0.041 4.509 4.550 0.000 0.000 0.291 172 Y C 0.024 175.882 175.900 -0.069 0.000 1.137 172 Y CA 1.569 59.626 58.100 -0.073 0.000 1.181 172 Y CB -1.928 36.467 38.460 -0.109 0.000 0.989 172 Y HN 0.303 nan 8.280 nan 0.000 0.527 173 P HA -0.192 nan 4.420 nan 0.000 0.215 173 P C 1.521 178.880 177.300 0.099 0.000 1.157 173 P CA 2.418 65.564 63.100 0.077 0.000 0.863 173 P CB -0.127 31.640 31.700 0.112 0.000 0.787 174 A N -0.034 122.821 122.820 0.058 0.000 1.908 174 A HA -0.201 4.119 4.320 0.000 0.000 0.218 174 A C 2.308 179.908 177.584 0.028 0.000 1.181 174 A CA 2.371 54.444 52.037 0.060 0.000 0.627 174 A CB -1.688 17.285 19.000 -0.044 0.000 0.818 174 A HN 0.192 nan 8.150 nan 0.000 0.445 175 A N -0.666 122.110 122.820 -0.073 0.000 1.877 175 A HA -0.159 4.161 4.320 0.000 0.000 0.216 175 A C 2.203 179.744 177.584 -0.070 0.000 1.186 175 A CA 1.535 53.505 52.037 -0.112 0.000 0.620 175 A CB -0.451 18.426 19.000 -0.205 0.000 0.822 175 A HN 0.383 nan 8.150 nan 0.000 0.443 176 R N -1.550 118.936 120.500 -0.024 0.000 2.120 176 R HA -0.133 4.207 4.340 0.000 0.000 0.234 176 R C 1.995 178.307 176.300 0.021 0.000 1.123 176 R CA 1.597 57.692 56.100 -0.007 0.000 0.975 176 R CB -1.101 29.209 30.300 0.016 0.000 0.866 176 R HN 0.778 nan 8.270 nan 0.000 0.446 177 Y N 1.071 121.348 120.300 -0.038 0.000 2.145 177 Y HA -0.163 4.387 4.550 0.000 0.000 0.286 177 Y C 1.880 177.742 175.900 -0.064 0.000 1.145 177 Y CA 1.066 59.142 58.100 -0.039 0.000 1.148 177 Y CB -0.515 37.921 38.460 -0.040 0.000 0.981 177 Y HN -0.125 nan 8.280 nan 0.000 0.507 178 L N 0.011 120.999 121.223 -0.393 0.000 2.187 178 L HA -0.204 4.136 4.340 0.000 0.000 0.213 178 L C 2.025 178.714 176.870 -0.300 0.000 1.100 178 L CA 1.477 56.052 54.840 -0.442 0.000 0.765 178 L CB -0.823 41.096 42.059 -0.234 0.000 0.904 178 L HN 0.343 nan 8.230 nan 0.000 0.437 179 M N -1.461 118.021 119.600 -0.197 0.000 2.556 179 M HA 0.229 4.709 4.480 0.000 0.000 0.245 179 M C 1.558 177.786 176.300 -0.120 0.000 1.128 179 M CA 0.824 56.046 55.300 -0.130 0.000 1.069 179 M CB -1.032 31.518 32.600 -0.084 0.000 1.469 179 M HN 0.361 nan 8.290 nan 0.000 0.494 180 G N 0.457 109.165 108.800 -0.154 0.000 2.143 180 G HA2 -0.230 3.730 3.960 0.000 0.000 0.249 180 G HA3 -0.230 3.730 3.960 0.000 0.000 0.249 180 G C 0.639 175.518 174.900 -0.034 0.000 0.981 180 G CA 0.652 45.690 45.100 -0.103 0.000 0.665 180 G HN 0.539 nan 8.290 nan 0.000 0.528 181 S N -1.076 114.614 115.700 -0.017 0.000 2.593 181 S HA 0.744 5.214 4.470 0.000 0.000 0.236 181 S C 0.478 175.108 174.600 0.051 0.000 0.991 181 S CA -0.029 58.177 58.200 0.009 0.000 0.963 181 S CB 0.490 63.683 63.200 -0.013 0.000 0.865 181 S HN 0.442 nan 8.310 nan 0.000 0.488 182 M N 2.063 121.724 119.600 0.101 0.000 2.520 182 M HA 0.303 4.783 4.480 0.000 0.000 0.280 182 M C -1.129 175.295 176.300 0.206 0.000 1.232 182 M CA -0.207 55.181 55.300 0.145 0.000 0.892 182 M CB 2.603 35.308 32.600 0.175 0.000 1.728 182 M HN 0.291 nan 8.290 nan 0.000 0.475 183 T N -1.525 113.104 114.554 0.124 0.000 2.922 183 T HA 0.467 4.817 4.350 0.000 0.000 0.285 183 T C -1.885 172.774 174.700 -0.069 0.000 1.005 183 T CA -1.422 60.721 62.100 0.072 0.000 1.061 183 T CB 1.084 69.961 68.868 0.015 0.000 1.007 183 T HN 0.467 nan 8.240 nan 0.000 0.502 184 P HA -0.080 nan 4.420 nan 0.000 0.223 184 P C 1.100 178.226 177.300 -0.291 0.000 1.151 184 P CA 0.930 63.719 63.100 -0.518 0.000 0.787 184 P CB 0.240 31.537 31.700 -0.672 0.000 0.788 185 Q N 0.225 119.873 119.800 -0.253 0.000 2.119 185 Q HA -0.039 4.301 4.340 0.000 0.000 0.201 185 Q C 2.490 178.432 176.000 -0.098 0.000 0.972 185 Q CA 1.914 57.602 55.803 -0.193 0.000 0.847 185 Q CB -0.960 27.739 28.738 -0.065 0.000 0.903 185 Q HN 0.204 nan 8.270 nan 0.000 0.433 186 A N 0.117 122.880 122.820 -0.096 0.000 1.855 186 A HA -0.148 4.172 4.320 0.000 0.000 0.215 186 A C 2.315 179.831 177.584 -0.113 0.000 1.191 186 A CA 1.453 53.400 52.037 -0.150 0.000 0.613 186 A CB -0.933 18.023 19.000 -0.074 0.000 0.829 186 A HN 0.210 nan 8.150 nan 0.000 0.442 187 V N 0.449 120.388 119.914 0.042 0.000 2.278 187 V HA -0.333 3.787 4.120 0.000 0.000 0.251 187 V C 2.559 178.697 176.094 0.074 0.000 1.062 187 V CA 2.227 64.630 62.300 0.172 0.000 1.038 187 V CB -0.933 30.988 31.823 0.163 0.000 0.646 187 V HN 0.576 nan 8.190 nan 0.000 0.447 188 L N -0.197 120.984 121.223 -0.069 0.000 2.141 188 L HA -0.124 4.216 4.340 0.000 0.000 0.209 188 L C 2.727 179.562 176.870 -0.059 0.000 1.094 188 L CA 1.293 56.053 54.840 -0.135 0.000 0.763 188 L CB -0.815 41.144 42.059 -0.166 0.000 0.908 188 L HN 0.386 nan 8.230 nan 0.000 0.437 189 A N 0.131 122.892 122.820 -0.098 0.000 1.902 189 A HA -0.208 4.113 4.320 0.000 0.000 0.217 189 A C 1.974 179.489 177.584 -0.115 0.000 1.181 189 A CA 1.513 53.459 52.037 -0.152 0.000 0.623 189 A CB -0.670 18.154 19.000 -0.293 0.000 0.818 189 A HN 0.285 nan 8.150 nan 0.000 0.443 190 F N -0.287 119.663 119.950 -0.001 0.000 2.186 190 F HA -0.090 4.437 4.527 0.000 0.000 0.299 190 F C 2.442 178.236 175.800 -0.011 0.000 1.090 190 F CA 0.992 58.993 58.000 0.002 0.000 1.307 190 F CB -0.811 38.194 39.000 0.009 0.000 1.019 190 F HN 0.018 nan 8.300 nan 0.000 0.489 191 V N -0.150 119.853 119.914 0.148 0.000 2.407 191 V HA -0.273 3.847 4.120 0.000 0.000 0.248 191 V C 2.507 178.618 176.094 0.029 0.000 1.055 191 V CA 1.732 64.059 62.300 0.045 0.000 1.049 191 V CB -1.276 30.511 31.823 -0.061 0.000 0.662 191 V HN 0.342 nan 8.190 nan 0.000 0.455 192 A N -0.849 121.986 122.820 0.025 0.000 2.119 192 A HA 0.044 4.364 4.320 0.000 0.000 0.217 192 A C 1.978 179.584 177.584 0.037 0.000 1.153 192 A CA 0.975 53.027 52.037 0.025 0.000 0.692 192 A CB -0.317 18.694 19.000 0.019 0.000 0.799 192 A HN 0.536 nan 8.150 nan 0.000 0.458 193 L N -0.167 121.094 121.223 0.065 0.000 2.592 193 L HA 0.254 4.594 4.340 0.000 0.000 0.227 193 L C -0.041 176.872 176.870 0.072 0.000 1.127 193 L CA -0.289 54.597 54.840 0.077 0.000 0.884 193 L CB -0.087 42.046 42.059 0.123 0.000 1.065 193 L HN 0.253 nan 8.230 nan 0.000 0.457 194 I N 3.182 123.788 120.570 0.060 0.000 2.662 194 I HA 0.019 4.189 4.170 0.000 0.000 0.285 194 I C -1.570 174.567 176.117 0.033 0.000 1.161 194 I CA -1.438 59.888 61.300 0.043 0.000 1.415 194 I CB 0.318 38.338 38.000 0.033 0.000 1.385 194 I HN -0.093 nan 8.210 nan 0.000 0.552 195 P HA 0.143 nan 4.420 nan 0.000 0.269 195 P C -2.506 174.808 177.300 0.024 0.000 1.209 195 P CA -1.277 61.837 63.100 0.023 0.000 0.776 195 P CB -0.313 31.394 31.700 0.013 0.000 0.876 196 P HA -0.004 nan 4.420 nan 0.000 0.261 196 P C -0.137 177.179 177.300 0.028 0.000 1.173 196 P CA 0.781 63.894 63.100 0.023 0.000 0.760 196 P CB -0.189 31.524 31.700 0.022 0.000 0.783 197 T N 5.110 119.675 114.554 0.019 0.000 2.750 197 T HA 0.159 4.510 4.350 0.000 0.000 0.286 197 T C 0.726 175.441 174.700 0.026 0.000 0.911 197 T CA -0.171 61.936 62.100 0.011 0.000 1.130 197 T CB -0.528 68.319 68.868 -0.035 0.000 0.873 197 T HN 0.162 nan 8.240 nan 0.000 0.536 198 L N 5.104 126.361 121.223 0.057 0.000 2.479 198 L HA 0.250 4.590 4.340 0.000 0.000 0.270 198 L C -1.849 175.074 176.870 0.088 0.000 1.236 198 L CA -1.846 53.042 54.840 0.079 0.000 0.823 198 L CB -0.344 41.782 42.059 0.111 0.000 1.098 198 L HN 0.320 nan 8.230 nan 0.000 0.500 199 P HA 0.142 nan 4.420 nan 0.000 0.274 199 P C 0.313 177.716 177.300 0.171 0.000 1.231 199 P CA 0.252 63.428 63.100 0.126 0.000 0.790 199 P CB 0.831 32.598 31.700 0.111 0.000 0.951 200 G N 0.927 109.877 108.800 0.249 0.000 2.176 200 G HA2 -0.205 3.755 3.960 0.000 0.000 0.252 200 G HA3 -0.205 3.755 3.960 0.000 0.000 0.252 200 G C 0.037 175.136 174.900 0.332 0.000 1.024 200 G CA -0.093 45.174 45.100 0.279 0.000 0.755 200 G HN 0.548 nan 8.290 nan 0.000 0.507 201 T N 2.002 116.735 114.554 0.298 0.000 2.992 201 T HA 0.338 4.688 4.350 0.000 0.000 0.299 201 T C 0.284 175.165 174.700 0.301 0.000 1.027 201 T CA -0.385 61.870 62.100 0.258 0.000 1.001 201 T CB 0.136 69.012 68.868 0.014 0.000 1.005 201 T HN 0.380 nan 8.240 nan 0.000 0.599 202 N N 3.895 122.872 118.700 0.461 0.000 2.422 202 N HA 0.307 5.047 4.740 0.000 0.000 0.266 202 N C -0.661 175.144 175.510 0.491 0.000 1.007 202 N CA -0.443 52.928 53.050 0.536 0.000 0.941 202 N CB 1.464 40.243 38.487 0.486 0.000 1.115 202 N HN 0.412 nan 8.380 nan 0.000 0.492 203 I N 2.639 123.430 120.570 0.368 0.000 2.362 203 I HA 0.267 4.437 4.170 0.000 0.000 0.289 203 I C -0.171 176.144 176.117 0.330 0.000 0.994 203 I CA -0.717 60.750 61.300 0.279 0.000 1.158 203 I CB 1.806 39.834 38.000 0.046 0.000 1.315 203 I HN 0.041 nan 8.210 nan 0.000 0.451 204 V N 7.643 127.755 119.914 0.330 0.000 2.370 204 V HA 0.450 4.571 4.120 0.000 0.000 0.279 204 V C 0.209 176.446 176.094 0.238 0.000 1.029 204 V CA -0.531 61.950 62.300 0.303 0.000 0.870 204 V CB 1.888 33.873 31.823 0.270 0.000 0.984 204 V HN 0.446 nan 8.190 nan 0.000 0.451 205 L N 3.885 125.230 121.223 0.202 0.000 2.334 205 L HA 0.799 5.139 4.340 0.000 0.000 0.273 205 L C 0.736 177.703 176.870 0.161 0.000 1.013 205 L CA -0.483 54.443 54.840 0.142 0.000 0.816 205 L CB 1.878 44.020 42.059 0.139 0.000 1.278 205 L HN 0.728 nan 8.230 nan 0.000 0.431 206 G N 0.729 109.593 108.800 0.107 0.000 2.410 206 G HA2 0.693 4.654 3.960 0.000 0.000 0.330 206 G HA3 0.693 4.654 3.960 0.000 0.000 0.330 206 G C -1.083 173.883 174.900 0.110 0.000 1.142 206 G CA -0.374 44.859 45.100 0.222 0.000 0.902 206 G HN 0.726 nan 8.290 nan 0.000 0.491 207 A N 0.250 123.175 122.820 0.175 0.000 2.350 207 A HA 0.843 5.163 4.320 0.000 0.000 0.324 207 A C -1.242 176.387 177.584 0.075 0.000 1.118 207 A CA -0.616 51.473 52.037 0.086 0.000 0.783 207 A CB 1.862 20.908 19.000 0.077 0.000 1.236 207 A HN 1.464 nan 8.150 nan 0.000 0.457 208 L N 2.553 123.787 121.223 0.018 0.000 2.847 208 L HA 0.500 4.840 4.340 0.000 0.000 0.261 208 L C -2.868 174.015 176.870 0.022 0.000 0.926 208 L CA -0.776 54.063 54.840 -0.002 0.000 1.010 208 L CB 1.698 43.688 42.059 -0.114 0.000 1.538 208 L HN 0.493 nan 8.230 nan 0.000 0.465 209 P HA 0.100 nan 4.420 nan 0.000 0.266 209 P C 0.465 177.806 177.300 0.069 0.000 1.193 209 P CA 0.130 63.256 63.100 0.044 0.000 0.770 209 P CB 0.662 32.382 31.700 0.034 0.000 0.836 210 E N 1.999 122.238 120.200 0.064 0.000 2.070 210 E HA -0.298 4.052 4.350 0.000 0.000 0.197 210 E C 1.301 177.940 176.600 0.065 0.000 1.004 210 E CA 1.796 58.238 56.400 0.070 0.000 0.805 210 E CB -0.112 29.606 29.700 0.030 0.000 0.744 210 E HN 0.571 nan 8.360 nan 0.000 0.451 211 D N -0.141 120.285 120.400 0.043 0.000 2.144 211 D HA -0.221 4.419 4.640 0.000 0.000 0.199 211 D C 1.944 178.274 176.300 0.050 0.000 0.984 211 D CA 0.747 54.768 54.000 0.035 0.000 0.834 211 D CB -0.428 40.387 40.800 0.024 0.000 0.955 211 D HN 0.049 nan 8.370 nan 0.000 0.465 212 R N 0.085 120.620 120.500 0.059 0.000 2.092 212 R HA -0.074 4.266 4.340 0.000 0.000 0.231 212 R C 2.326 178.684 176.300 0.096 0.000 1.119 212 R CA 1.065 57.200 56.100 0.058 0.000 0.970 212 R CB -1.035 29.291 30.300 0.043 0.000 0.864 212 R HN 0.561 nan 8.270 nan 0.000 0.440 213 H N -0.490 118.573 119.070 -0.011 0.000 2.326 213 H HA -0.092 4.464 4.556 0.000 0.000 0.301 213 H C 1.787 177.096 175.328 -0.031 0.000 1.081 213 H CA 1.195 57.224 56.048 -0.032 0.000 1.334 213 H CB 0.241 29.972 29.762 -0.052 0.000 1.385 213 H HN -0.043 nan 8.280 nan 0.000 0.504 214 I N 1.573 122.192 120.570 0.082 0.000 2.118 214 I HA -0.316 3.854 4.170 0.000 0.000 0.241 214 I C 1.995 178.126 176.117 0.023 0.000 1.070 214 I CA 1.437 62.736 61.300 -0.002 0.000 1.327 214 I CB -0.809 37.188 38.000 -0.004 0.000 1.034 214 I HN 0.399 nan 8.210 nan 0.000 0.405 215 D N -0.232 120.192 120.400 0.041 0.000 2.097 215 D HA -0.127 4.514 4.640 0.000 0.000 0.197 215 D C 2.420 178.748 176.300 0.047 0.000 0.984 215 D CA 0.957 54.979 54.000 0.036 0.000 0.826 215 D CB -0.198 40.621 40.800 0.032 0.000 0.973 215 D HN 0.306 nan 8.370 nan 0.000 0.460 216 R N 0.229 120.771 120.500 0.071 0.000 2.092 216 R HA -0.076 4.264 4.340 0.000 0.000 0.231 216 R C 2.224 178.576 176.300 0.087 0.000 1.119 216 R CA 0.209 56.353 56.100 0.074 0.000 0.970 216 R CB -0.243 30.098 30.300 0.069 0.000 0.864 216 R HN 0.148 nan 8.270 nan 0.000 0.440 217 L N 0.893 122.182 121.223 0.110 0.000 1.971 217 L HA -0.189 4.151 4.340 0.000 0.000 0.215 217 L C 2.234 179.134 176.870 0.050 0.000 1.072 217 L CA 2.234 57.120 54.840 0.077 0.000 0.758 217 L CB -1.371 40.684 42.059 -0.007 0.000 0.889 217 L HN 0.177 nan 8.230 nan 0.000 0.433 218 A N -1.029 121.808 122.820 0.030 0.000 2.093 218 A HA -0.257 4.063 4.320 0.000 0.000 0.222 218 A C 2.158 179.754 177.584 0.021 0.000 1.162 218 A CA 1.946 53.993 52.037 0.017 0.000 0.655 218 A CB -0.420 18.588 19.000 0.013 0.000 0.805 218 A HN 0.413 nan 8.150 nan 0.000 0.461 219 K N -1.064 119.356 120.400 0.033 0.000 2.372 219 K HA 0.225 4.545 4.320 0.000 0.000 0.200 219 K C 0.690 177.314 176.600 0.040 0.000 1.022 219 K CA 0.160 56.467 56.287 0.032 0.000 1.125 219 K CB 0.276 32.795 32.500 0.033 0.000 0.855 219 K HN 0.369 nan 8.250 nan 0.000 0.524 220 R N 0.415 120.945 120.500 0.050 0.000 2.698 220 R HA 0.174 4.515 4.340 0.000 0.000 0.422 220 R C -0.723 175.615 176.300 0.064 0.000 1.073 220 R CA -0.313 55.826 56.100 0.064 0.000 1.054 220 R CB 0.868 31.218 30.300 0.082 0.000 1.373 220 R HN 0.014 nan 8.270 nan 0.000 0.593 221 Q N 1.420 121.237 119.800 0.030 0.000 2.286 221 Q HA 0.118 4.458 4.340 0.000 0.000 0.267 221 Q C 0.118 176.120 176.000 0.003 0.000 1.028 221 Q CA 0.254 56.053 55.803 -0.007 0.000 0.901 221 Q CB 1.309 30.023 28.738 -0.039 0.000 1.183 221 Q HN -0.004 nan 8.270 nan 0.000 0.392 222 R N 3.786 124.286 120.500 -0.000 0.000 2.560 222 R HA 0.296 4.636 4.340 0.000 0.000 0.270 222 R C -2.147 174.152 176.300 -0.002 0.000 1.074 222 R CA -1.510 54.612 56.100 0.036 0.000 1.140 222 R CB 0.144 30.494 30.300 0.082 0.000 1.073 222 R HN 0.371 nan 8.270 nan 0.000 0.527 223 P HA 0.087 nan 4.420 nan 0.000 0.266 223 P C 0.004 177.307 177.300 0.004 0.000 1.215 223 P CA 0.587 63.693 63.100 0.011 0.000 0.763 223 P CB 0.847 32.564 31.700 0.029 0.000 0.806 224 G N 2.095 110.878 108.800 -0.028 0.000 2.213 224 G HA2 -0.217 3.743 3.960 0.000 0.000 0.226 224 G HA3 -0.217 3.743 3.960 0.000 0.000 0.226 224 G C 0.172 175.003 174.900 -0.114 0.000 0.992 224 G CA 0.023 45.106 45.100 -0.027 0.000 0.632 224 G HN 0.635 nan 8.290 nan 0.000 0.511 225 E N 0.445 120.494 120.200 -0.251 0.000 2.371 225 E HA 0.640 4.990 4.350 0.000 0.000 0.257 225 E C 0.532 176.854 176.600 -0.463 0.000 1.134 225 E CA -0.456 55.539 56.400 -0.676 0.000 0.919 225 E CB 0.437 29.768 29.700 -0.616 0.000 1.025 225 E HN 0.436 nan 8.360 nan 0.000 0.438 226 R N 1.355 121.522 120.500 -0.555 0.000 2.837 226 R HA 0.341 4.681 4.340 0.000 0.000 0.271 226 R C -1.139 175.089 176.300 -0.120 0.000 0.993 226 R CA -1.113 54.871 56.100 -0.193 0.000 0.931 226 R CB 0.965 31.237 30.300 -0.046 0.000 1.206 226 R HN 0.365 nan 8.270 nan 0.000 0.474 227 L N 2.396 123.596 121.223 -0.039 0.000 2.404 227 L HA 0.134 4.474 4.340 0.000 0.000 0.277 227 L C -0.669 176.232 176.870 0.052 0.000 1.184 227 L CA 0.437 55.279 54.840 0.004 0.000 1.013 227 L CB -0.156 41.902 42.059 -0.000 0.000 1.318 227 L HN 0.407 nan 8.230 nan 0.000 0.435 228 D N 3.723 124.188 120.400 0.107 0.000 2.473 228 D HA 0.136 4.776 4.640 0.000 0.000 0.226 228 D C 1.025 177.378 176.300 0.089 0.000 1.089 228 D CA -0.213 53.865 54.000 0.131 0.000 0.883 228 D CB 0.772 41.708 40.800 0.227 0.000 1.029 228 D HN 0.454 nan 8.370 nan 0.000 0.517 229 L N 2.317 123.562 121.223 0.037 0.000 2.275 229 L HA -0.039 4.301 4.340 0.000 0.000 0.215 229 L C 2.325 179.187 176.870 -0.012 0.000 1.119 229 L CA 0.747 55.584 54.840 -0.006 0.000 0.790 229 L CB -0.197 41.853 42.059 -0.016 0.000 0.919 229 L HN 0.362 nan 8.230 nan 0.000 0.443 230 A N -0.157 122.666 122.820 0.006 0.000 1.929 230 A HA -0.212 4.108 4.320 0.000 0.000 0.216 230 A C 2.217 179.796 177.584 -0.009 0.000 1.176 230 A CA 1.518 53.549 52.037 -0.010 0.000 0.628 230 A CB -0.339 18.656 19.000 -0.009 0.000 0.816 230 A HN 0.334 nan 8.150 nan 0.000 0.444 231 M N -0.526 119.093 119.600 0.032 0.000 2.319 231 M HA 0.103 4.584 4.480 0.000 0.000 0.265 231 M C 1.682 178.014 176.300 0.053 0.000 1.068 231 M CA 0.984 56.316 55.300 0.053 0.000 1.118 231 M CB -0.447 32.230 32.600 0.128 0.000 1.395 231 M HN 0.360 nan 8.290 nan 0.000 0.435 232 L N -0.330 120.897 121.223 0.007 0.000 2.072 232 L HA -0.041 4.299 4.340 0.000 0.000 0.205 232 L C 2.124 178.922 176.870 -0.120 0.000 1.079 232 L CA 1.882 56.647 54.840 -0.125 0.000 0.752 232 L CB -1.119 40.801 42.059 -0.230 0.000 0.906 232 L HN 0.384 nan 8.230 nan 0.000 0.436 233 A N -0.169 122.604 122.820 -0.079 0.000 1.898 233 A HA -0.124 4.196 4.320 0.000 0.000 0.216 233 A C 2.459 180.010 177.584 -0.055 0.000 1.181 233 A CA 1.631 53.630 52.037 -0.063 0.000 0.620 233 A CB -0.680 18.288 19.000 -0.053 0.000 0.819 233 A HN 0.529 nan 8.150 nan 0.000 0.442 234 A N -0.367 122.418 122.820 -0.059 0.000 1.877 234 A HA -0.099 4.221 4.320 0.000 0.000 0.216 234 A C 2.098 179.639 177.584 -0.073 0.000 1.186 234 A CA 1.764 53.756 52.037 -0.074 0.000 0.620 234 A CB -0.571 18.379 19.000 -0.085 0.000 0.822 234 A HN 0.528 nan 8.150 nan 0.000 0.443 235 I N -0.411 120.123 120.570 -0.059 0.000 2.315 235 I HA -0.156 4.014 4.170 0.000 0.000 0.248 235 I C 2.465 178.625 176.117 0.071 0.000 1.117 235 I CA 1.229 62.502 61.300 -0.044 0.000 1.404 235 I CB -0.275 37.701 38.000 -0.040 0.000 1.071 235 I HN 0.239 nan 8.210 nan 0.000 0.419 236 R N -0.414 120.102 120.500 0.028 0.000 2.075 236 R HA -0.130 4.210 4.340 0.000 0.000 0.232 236 R C 2.500 178.834 176.300 0.056 0.000 1.126 236 R CA 1.300 57.436 56.100 0.061 0.000 0.963 236 R CB -0.446 29.870 30.300 0.026 0.000 0.858 236 R HN 0.302 nan 8.270 nan 0.000 0.435 237 R N 0.709 121.211 120.500 0.003 0.000 2.073 237 R HA -0.124 4.216 4.340 0.000 0.000 0.234 237 R C 2.162 178.442 176.300 -0.033 0.000 1.134 237 R CA 1.539 57.626 56.100 -0.021 0.000 0.952 237 R CB -0.264 30.005 30.300 -0.052 0.000 0.850 237 R HN 0.067 nan 8.270 nan 0.000 0.433 238 V N 0.186 120.063 119.914 -0.061 0.000 2.287 238 V HA -0.280 3.840 4.120 0.000 0.000 0.248 238 V C 1.939 177.945 176.094 -0.146 0.000 1.053 238 V CA 1.841 64.058 62.300 -0.138 0.000 1.027 238 V CB -0.636 31.061 31.823 -0.210 0.000 0.646 238 V HN 0.363 nan 8.190 nan 0.000 0.447 239 Y N 1.022 121.281 120.300 -0.069 0.000 2.314 239 Y HA -0.011 4.539 4.550 0.000 0.000 0.293 239 Y C 2.457 178.341 175.900 -0.028 0.000 1.129 239 Y CA 1.307 59.383 58.100 -0.039 0.000 1.201 239 Y CB -0.847 37.603 38.460 -0.015 0.000 0.999 239 Y HN 0.268 nan 8.280 nan 0.000 0.541 240 G N -0.058 108.810 108.800 0.113 0.000 2.421 240 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 240 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 240 G C 1.648 176.557 174.900 0.016 0.000 1.171 240 G CA 0.984 46.120 45.100 0.061 0.000 0.775 240 G HN 0.330 nan 8.290 nan 0.000 0.543 241 L N -0.183 121.024 121.223 -0.027 0.000 2.012 241 L HA -0.074 4.266 4.340 0.000 0.000 0.210 241 L C 2.724 179.547 176.870 -0.078 0.000 1.073 241 L CA 0.811 55.612 54.840 -0.066 0.000 0.748 241 L CB -0.566 41.427 42.059 -0.110 0.000 0.891 241 L HN 0.253 nan 8.230 nan 0.000 0.431 242 L N 0.434 121.601 121.223 -0.094 0.000 2.043 242 L HA -0.202 4.138 4.340 0.000 0.000 0.212 242 L C 2.607 179.454 176.870 -0.038 0.000 1.075 242 L CA 2.078 56.856 54.840 -0.103 0.000 0.752 242 L CB -0.645 41.325 42.059 -0.148 0.000 0.891 242 L HN 0.157 nan 8.230 nan 0.000 0.432 243 A N -0.651 122.176 122.820 0.011 0.000 1.930 243 A HA -0.183 4.137 4.320 0.000 0.000 0.217 243 A C 2.061 179.659 177.584 0.023 0.000 1.175 243 A CA 1.728 53.780 52.037 0.026 0.000 0.627 243 A CB -0.730 18.301 19.000 0.052 0.000 0.815 243 A HN 0.599 nan 8.150 nan 0.000 0.443 244 N N -0.221 118.491 118.700 0.021 0.000 2.216 244 N HA -0.080 4.660 4.740 0.000 0.000 0.183 244 N C 1.686 177.240 175.510 0.073 0.000 1.017 244 N CA 1.816 54.892 53.050 0.044 0.000 0.861 244 N CB -0.741 37.761 38.487 0.024 0.000 0.986 244 N HN 0.479 nan 8.380 nan 0.000 0.428 245 T N 0.588 115.154 114.554 0.020 0.000 2.746 245 T HA -0.047 4.303 4.350 0.000 0.000 0.267 245 T C 2.117 176.897 174.700 0.133 0.000 1.039 245 T CA 0.865 62.993 62.100 0.047 0.000 1.142 245 T CB -0.301 68.489 68.868 -0.130 0.000 0.866 245 T HN -0.022 nan 8.240 nan 0.000 0.444 246 V N 1.505 121.451 119.914 0.054 0.000 2.358 246 V HA -0.162 3.958 4.120 0.000 0.000 0.246 246 V C 2.620 178.756 176.094 0.071 0.000 1.047 246 V CA 1.560 63.885 62.300 0.040 0.000 1.035 246 V CB -0.582 31.228 31.823 -0.021 0.000 0.658 246 V HN 0.390 nan 8.190 nan 0.000 0.452 247 R N -1.044 119.506 120.500 0.083 0.000 2.066 247 R HA -0.178 4.162 4.340 0.000 0.000 0.232 247 R C 2.363 178.751 176.300 0.146 0.000 1.131 247 R CA 1.974 58.127 56.100 0.088 0.000 0.955 247 R CB -0.624 29.726 30.300 0.083 0.000 0.851 247 R HN 0.611 nan 8.270 nan 0.000 0.432 248 Y N 1.869 122.210 120.300 0.068 0.000 2.081 248 Y HA -0.250 4.300 4.550 0.000 0.000 0.280 248 Y C 1.973 177.938 175.900 0.107 0.000 1.163 248 Y CA 1.630 59.790 58.100 0.100 0.000 1.135 248 Y CB -0.399 38.152 38.460 0.151 0.000 0.970 248 Y HN -0.050 nan 8.280 nan 0.000 0.498 249 L N -0.009 121.329 121.223 0.191 0.000 2.083 249 L HA -0.263 4.077 4.340 0.000 0.000 0.209 249 L C 2.452 179.319 176.870 -0.005 0.000 1.083 249 L CA 1.729 56.613 54.840 0.074 0.000 0.752 249 L CB -0.578 41.588 42.059 0.178 0.000 0.899 249 L HN 0.334 nan 8.230 nan 0.000 0.433 250 Q N -1.366 118.443 119.800 0.015 0.000 2.369 250 Q HA -0.092 4.248 4.340 0.000 0.000 0.206 250 Q C 1.835 177.825 176.000 -0.018 0.000 0.963 250 Q CA 0.807 56.611 55.803 0.001 0.000 0.894 250 Q CB -0.011 28.733 28.738 0.010 0.000 0.965 250 Q HN 0.531 nan 8.270 nan 0.000 0.475 251 C N 0.366 119.644 119.300 -0.038 0.000 2.559 251 C HA 0.302 4.762 4.460 0.000 0.000 0.300 251 C C 1.441 176.370 174.990 -0.101 0.000 1.288 251 C CA 0.311 59.300 59.018 -0.048 0.000 1.699 251 C CB -1.011 26.717 27.740 -0.020 0.000 1.819 251 C HN 0.768 nan 8.230 nan 0.000 0.600 252 G N 0.682 109.406 108.800 -0.126 0.000 2.136 252 G HA2 -0.112 3.849 3.960 0.000 0.000 0.242 252 G HA3 -0.112 3.849 3.960 0.000 0.000 0.242 252 G C 0.344 175.091 174.900 -0.255 0.000 0.989 252 G CA -0.030 44.986 45.100 -0.141 0.000 0.682 252 G HN 0.806 nan 8.290 nan 0.000 0.522 253 G N -0.206 108.283 108.800 -0.517 0.000 2.398 253 G HA2 0.496 4.456 3.960 0.000 0.000 0.246 253 G HA3 0.496 4.456 3.960 0.000 0.000 0.246 253 G C 0.188 174.799 174.900 -0.480 0.000 1.289 253 G CA 0.952 45.444 45.100 -1.014 0.000 0.869 253 G HN 1.194 nan 8.290 nan 0.000 0.543 254 S N 2.871 118.457 115.700 -0.190 0.000 2.640 254 S HA 0.305 4.775 4.470 0.000 0.000 0.320 254 S C 1.076 175.721 174.600 0.075 0.000 1.097 254 S CA -0.946 57.228 58.200 -0.043 0.000 1.092 254 S CB 0.228 63.356 63.200 -0.120 0.000 0.988 254 S HN 0.728 nan 8.310 nan 0.000 0.470 255 W N 6.063 127.342 121.300 -0.035 0.000 2.342 255 W HA -0.147 4.513 4.660 0.000 0.000 0.297 255 W C 1.036 177.527 176.519 -0.047 0.000 1.213 255 W CA 0.680 57.898 57.345 -0.212 0.000 1.251 255 W CB -0.596 28.195 29.460 -1.115 0.000 1.136 255 W HN 0.652 nan 8.180 nan 0.000 0.526 256 R N 0.868 120.662 120.500 -1.177 0.000 2.096 256 R HA -0.138 4.202 4.340 0.000 0.000 0.235 256 R C 2.359 178.439 176.300 -0.366 0.000 1.127 256 R CA 2.291 57.748 56.100 -1.072 0.000 0.968 256 R CB -0.302 29.404 30.300 -0.990 0.000 0.861 256 R HN 0.315 nan 8.270 nan 0.000 0.440 257 E N -0.123 119.943 120.200 -0.224 0.000 2.076 257 E HA -0.120 4.230 4.350 0.000 0.000 0.190 257 E C 0.934 177.537 176.600 0.005 0.000 0.979 257 E CA 0.986 57.334 56.400 -0.087 0.000 0.807 257 E CB 0.143 29.800 29.700 -0.072 0.000 0.761 257 E HN 0.287 nan 8.360 nan 0.000 0.454 258 D N -0.109 120.330 120.400 0.065 0.000 2.349 258 D HA -0.100 4.540 4.640 0.000 0.000 0.224 258 D C 1.121 177.492 176.300 0.117 0.000 1.029 258 D CA 0.033 54.083 54.000 0.082 0.000 0.879 258 D CB -0.293 40.584 40.800 0.128 0.000 0.906 258 D HN 0.311 nan 8.370 nan 0.000 0.528 259 W N 2.044 123.348 121.300 0.007 0.000 2.318 259 W HA -0.210 4.450 4.660 0.000 0.000 0.313 259 W C 1.895 178.445 176.519 0.051 0.000 1.221 259 W CA 1.895 59.289 57.345 0.082 0.000 1.266 259 W CB -0.450 29.069 29.460 0.098 0.000 1.150 259 W HN 0.098 nan 8.180 nan 0.000 0.496 260 G N 0.334 109.202 108.800 0.113 0.000 2.479 260 G HA2 -0.315 3.646 3.960 0.000 0.000 0.220 260 G HA3 -0.315 3.646 3.960 0.000 0.000 0.220 260 G C 1.411 176.270 174.900 -0.067 0.000 1.115 260 G CA 0.919 46.026 45.100 0.012 0.000 0.757 260 G HN 0.472 nan 8.290 nan 0.000 0.560 261 Q N -0.679 119.080 119.800 -0.069 0.000 2.230 261 Q HA 0.093 4.433 4.340 0.000 0.000 0.202 261 Q C 1.013 176.990 176.000 -0.038 0.000 0.963 261 Q CA -0.018 55.757 55.803 -0.047 0.000 0.866 261 Q CB -0.055 28.621 28.738 -0.103 0.000 0.931 261 Q HN 0.268 nan 8.270 nan 0.000 0.452 279 G N -0.801 108.019 108.800 0.033 0.000 2.757 279 G HA2 0.350 4.311 3.960 0.000 0.000 0.638 279 G HA3 0.350 4.311 3.960 0.000 0.000 0.638 279 G C -1.910 173.015 174.900 0.042 0.000 1.344 279 G CA 0.022 45.144 45.100 0.037 0.000 0.855 279 G HN 1.448 nan 8.290 nan 0.000 0.537 280 P HA 0.496 nan 4.420 nan 0.000 0.297 280 P C 0.076 177.419 177.300 0.072 0.000 1.303 280 P CA -0.591 62.540 63.100 0.052 0.000 0.753 280 P CB 0.481 32.213 31.700 0.053 0.000 1.281 281 R N -0.137 120.413 120.500 0.084 0.000 2.357 281 R HA 0.502 4.842 4.340 0.000 0.000 0.296 281 R C -2.336 174.072 176.300 0.180 0.000 1.052 281 R CA -1.306 54.873 56.100 0.132 0.000 0.988 281 R CB -0.582 29.784 30.300 0.111 0.000 1.025 281 R HN 0.228 nan 8.270 nan 0.000 0.469 282 P HA 0.007 nan 4.420 nan 0.000 0.274 282 P C -1.167 176.271 177.300 0.232 0.000 1.246 282 P CA -0.308 62.910 63.100 0.196 0.000 0.795 282 P CB 0.484 32.274 31.700 0.150 0.000 1.006 283 H N 2.341 121.450 119.070 0.065 0.000 2.683 283 H HA 0.101 4.657 4.556 0.000 0.000 0.339 283 H C 1.288 176.572 175.328 -0.073 0.000 1.081 283 H CA 0.002 56.070 56.048 0.034 0.000 1.432 283 H CB 0.662 30.431 29.762 0.012 0.000 1.462 283 H HN 0.433 nan 8.280 nan 0.000 0.557 284 I N 3.806 124.193 120.570 -0.306 0.000 2.479 284 I HA -0.225 3.945 4.170 0.000 0.000 0.258 284 I C 1.870 177.989 176.117 0.004 0.000 1.165 284 I CA 1.708 62.830 61.300 -0.297 0.000 1.422 284 I CB -0.241 37.620 38.000 -0.232 0.000 1.087 284 I HN 0.775 nan 8.210 nan 0.000 0.441 285 G N -0.567 108.456 108.800 0.371 0.000 2.776 285 G HA2 -0.133 3.827 3.960 0.000 0.000 0.209 285 G HA3 -0.133 3.827 3.960 0.000 0.000 0.209 285 G C 0.747 175.693 174.900 0.076 0.000 1.145 285 G CA 0.402 45.645 45.100 0.238 0.000 0.791 285 G HN 0.390 nan 8.290 nan 0.000 0.530 286 D N 0.296 120.741 120.400 0.076 0.000 2.538 286 D HA 0.146 4.786 4.640 0.000 0.000 0.231 286 D C 0.757 177.040 176.300 -0.029 0.000 1.229 286 D CA 0.180 54.185 54.000 0.008 0.000 0.828 286 D CB 0.796 41.614 40.800 0.030 0.000 1.035 286 D HN 0.369 nan 8.370 nan 0.000 0.495 287 T N -3.393 111.124 114.554 -0.062 0.000 2.887 287 T HA 0.417 4.767 4.350 0.000 0.000 0.292 287 T C 1.442 176.047 174.700 -0.158 0.000 1.087 287 T CA -0.689 61.341 62.100 -0.117 0.000 1.009 287 T CB 1.287 70.060 68.868 -0.158 0.000 1.203 287 T HN -0.184 nan 8.240 nan 0.000 0.518 288 L N -0.387 120.673 121.223 -0.273 0.000 2.189 288 L HA -0.034 4.306 4.340 0.000 0.000 0.214 288 L C 2.193 178.927 176.870 -0.227 0.000 1.097 288 L CA 1.364 56.027 54.840 -0.294 0.000 0.764 288 L CB -0.799 41.071 42.059 -0.315 0.000 0.900 288 L HN 0.591 nan 8.230 nan 0.000 0.436 289 F N -0.585 119.382 119.950 0.029 0.000 2.236 289 F HA -0.265 4.262 4.527 0.000 0.000 0.302 289 F C 2.781 178.620 175.800 0.064 0.000 1.073 289 F CA 1.707 59.780 58.000 0.123 0.000 1.336 289 F CB -1.348 37.723 39.000 0.118 0.000 1.040 289 F HN 0.037 nan 8.300 nan 0.000 0.507 290 T N -0.164 114.434 114.554 0.072 0.000 2.962 290 T HA -0.073 4.277 4.350 0.000 0.000 0.270 290 T C 2.042 176.674 174.700 -0.115 0.000 1.088 290 T CA 0.807 62.882 62.100 -0.042 0.000 1.127 290 T CB -0.258 68.571 68.868 -0.064 0.000 0.883 290 T HN 0.217 nan 8.240 nan 0.000 0.493 291 L N -0.430 120.631 121.223 -0.269 0.000 2.217 291 L HA 0.092 4.432 4.340 0.000 0.000 0.211 291 L C 1.237 177.818 176.870 -0.483 0.000 1.107 291 L CA 0.907 55.486 54.840 -0.435 0.000 0.783 291 L CB -0.415 41.205 42.059 -0.732 0.000 0.919 291 L HN 0.281 nan 8.230 nan 0.000 0.442 292 F N -0.691 119.293 119.950 0.056 0.000 2.696 292 F HA 0.143 4.670 4.527 0.000 0.000 0.296 292 F C 1.513 177.461 175.800 0.247 0.000 1.181 292 F CA 0.004 58.038 58.000 0.055 0.000 1.411 292 F CB -0.370 38.639 39.000 0.015 0.000 1.014 292 F HN -0.151 nan 8.300 nan 0.000 0.512 293 R N 1.303 121.957 120.500 0.256 0.000 3.534 293 R HA 0.465 4.806 4.340 0.000 0.000 0.312 293 R C -0.229 176.153 176.300 0.138 0.000 1.419 293 R CA -0.146 56.090 56.100 0.226 0.000 1.262 293 R CB -0.196 30.051 30.300 -0.087 0.000 1.437 293 R HN 0.165 nan 8.270 nan 0.000 0.627 294 A N 1.344 124.248 122.820 0.139 0.000 2.301 294 A HA 0.421 4.742 4.320 0.000 0.000 0.312 294 A C -1.477 176.155 177.584 0.081 0.000 1.182 294 A CA -1.338 50.755 52.037 0.093 0.000 0.826 294 A CB 0.777 19.810 19.000 0.055 0.000 1.134 294 A HN 0.087 nan 8.150 nan 0.000 0.501 295 P HA -0.168 nan 4.420 nan 0.000 0.223 295 P C 0.492 177.835 177.300 0.072 0.000 1.144 295 P CA 1.247 64.387 63.100 0.068 0.000 0.783 295 P CB 0.382 32.115 31.700 0.056 0.000 0.771 296 E N -0.020 120.210 120.200 0.050 0.000 2.152 296 E HA -0.009 4.341 4.350 0.000 0.000 0.192 296 E C 1.845 178.491 176.600 0.078 0.000 0.983 296 E CA 0.802 57.230 56.400 0.047 0.000 0.818 296 E CB -0.568 29.120 29.700 -0.019 0.000 0.758 296 E HN 0.314 nan 8.360 nan 0.000 0.467 297 L N 0.404 121.623 121.223 -0.006 0.000 2.592 297 L HA 0.210 4.551 4.340 0.000 0.000 0.227 297 L C 0.044 177.059 176.870 0.241 0.000 1.127 297 L CA -0.163 54.696 54.840 0.032 0.000 0.884 297 L CB -0.022 41.866 42.059 -0.285 0.000 1.065 297 L HN -0.002 nan 8.230 nan 0.000 0.457 298 L N 1.006 122.294 121.223 0.108 0.000 2.264 298 L HA 0.521 4.862 4.340 0.000 0.000 0.289 298 L C 0.712 177.415 176.870 -0.278 0.000 1.044 298 L CA -0.468 54.339 54.840 -0.055 0.000 0.807 298 L CB 1.317 43.398 42.059 0.036 0.000 1.192 298 L HN 0.035 nan 8.230 nan 0.000 0.425 299 A N 5.450 127.853 122.820 -0.696 0.000 2.366 299 A HA 0.314 4.634 4.320 0.000 0.000 0.250 299 A C -1.465 175.975 177.584 -0.241 0.000 1.099 299 A CA -0.910 50.655 52.037 -0.786 0.000 0.794 299 A CB -0.176 18.329 19.000 -0.826 0.000 1.056 299 A HN 0.635 nan 8.150 nan 0.000 0.499 300 P HA -0.192 nan 4.420 nan 0.000 0.217 300 P C 0.744 178.022 177.300 -0.037 0.000 1.151 300 P CA 1.820 64.902 63.100 -0.029 0.000 0.849 300 P CB -0.146 31.556 31.700 0.004 0.000 0.787 301 N N -1.206 117.459 118.700 -0.058 0.000 2.515 301 N HA 0.047 4.787 4.740 0.000 0.000 0.191 301 N C 1.212 176.706 175.510 -0.027 0.000 1.182 301 N CA 0.899 53.927 53.050 -0.038 0.000 0.879 301 N CB -1.179 37.285 38.487 -0.039 0.000 0.984 301 N HN 0.219 nan 8.380 nan 0.000 0.453 302 G N -1.026 107.754 108.800 -0.034 0.000 2.179 302 G HA2 -0.278 3.682 3.960 0.000 0.000 0.260 302 G HA3 -0.278 3.682 3.960 0.000 0.000 0.260 302 G C -0.506 174.416 174.900 0.037 0.000 0.977 302 G CA 0.350 45.457 45.100 0.011 0.000 0.641 302 G HN 0.508 nan 8.290 nan 0.000 0.533 303 D N 0.002 120.378 120.400 -0.041 0.000 2.253 303 D HA 0.551 5.191 4.640 0.000 0.000 0.249 303 D C 1.039 177.243 176.300 -0.160 0.000 1.049 303 D CA -0.563 53.403 54.000 -0.058 0.000 0.929 303 D CB 0.955 41.696 40.800 -0.097 0.000 1.176 303 D HN 0.200 nan 8.370 nan 0.000 0.437 304 L N 2.286 123.414 121.223 -0.157 0.000 2.485 304 L HA 0.016 4.356 4.340 0.000 0.000 0.275 304 L C 0.025 176.791 176.870 -0.173 0.000 1.207 304 L CA -0.165 54.586 54.840 -0.148 0.000 0.855 304 L CB 0.227 42.117 42.059 -0.282 0.000 1.114 304 L HN 0.355 nan 8.230 nan 0.000 0.485 305 Y N 3.076 123.375 120.300 -0.002 0.000 2.480 305 Y HA -0.056 4.494 4.550 0.000 0.000 0.338 305 Y C 1.651 177.322 175.900 -0.383 0.000 1.220 305 Y CA 0.004 57.997 58.100 -0.179 0.000 1.430 305 Y CB 0.254 38.584 38.460 -0.215 0.000 1.311 305 Y HN 0.559 nan 8.280 nan 0.000 0.575 306 N N 0.912 119.381 118.700 -0.385 0.000 2.104 306 N HA -0.168 4.572 4.740 0.000 0.000 0.190 306 N C 1.876 176.670 175.510 -1.194 0.000 1.024 306 N CA 1.934 54.419 53.050 -0.942 0.000 0.853 306 N CB -0.349 37.404 38.487 -1.222 0.000 1.008 306 N HN 0.534 nan 8.380 nan 0.000 0.424 307 V N 0.023 119.423 119.914 -0.857 0.000 2.324 307 V HA -0.228 3.892 4.120 0.000 0.000 0.250 307 V C 1.966 177.871 176.094 -0.315 0.000 1.060 307 V CA 1.664 63.670 62.300 -0.488 0.000 1.042 307 V CB -1.186 30.263 31.823 -0.624 0.000 0.650 307 V HN 0.025 nan 8.190 nan 0.000 0.450 308 F N 1.496 121.349 119.950 -0.160 0.000 2.293 308 F HA 0.282 4.809 4.527 0.000 0.000 0.297 308 F C 2.597 178.270 175.800 -0.213 0.000 1.089 308 F CA 0.501 58.404 58.000 -0.162 0.000 1.377 308 F CB -1.345 37.584 39.000 -0.118 0.000 1.051 308 F HN 0.147 nan 8.300 nan 0.000 0.511 309 A N -0.154 122.605 122.820 -0.102 0.000 1.902 309 A HA -0.157 4.163 4.320 0.000 0.000 0.217 309 A C 2.022 179.688 177.584 0.137 0.000 1.181 309 A CA 1.259 53.287 52.037 -0.014 0.000 0.623 309 A CB -1.159 17.774 19.000 -0.111 0.000 0.818 309 A HN 0.444 nan 8.150 nan 0.000 0.443 310 W N -0.334 121.002 121.300 0.059 0.000 2.388 310 W HA 0.006 4.666 4.660 0.000 0.000 0.294 310 W C 2.735 179.262 176.519 0.013 0.000 1.212 310 W CA 0.639 58.010 57.345 0.042 0.000 1.271 310 W CB -1.192 28.264 29.460 -0.006 0.000 1.126 310 W HN 0.452 nan 8.180 nan 0.000 0.535 311 A N 0.223 123.145 122.820 0.170 0.000 1.972 311 A HA -0.143 4.177 4.320 0.000 0.000 0.219 311 A C 2.125 179.674 177.584 -0.060 0.000 1.169 311 A CA 1.393 53.450 52.037 0.032 0.000 0.635 311 A CB -0.931 18.051 19.000 -0.031 0.000 0.810 311 A HN 0.256 nan 8.150 nan 0.000 0.446 312 L N -0.819 120.332 121.223 -0.120 0.000 2.240 312 L HA -0.102 4.238 4.340 0.000 0.000 0.211 312 L C 1.752 178.670 176.870 0.080 0.000 1.106 312 L CA 0.845 55.554 54.840 -0.219 0.000 0.793 312 L CB -0.535 41.014 42.059 -0.849 0.000 0.927 312 L HN 0.244 nan 8.230 nan 0.000 0.446 313 D N -0.037 120.523 120.400 0.267 0.000 2.117 313 D HA -0.134 4.507 4.640 0.000 0.000 0.198 313 D C 2.344 178.770 176.300 0.210 0.000 0.982 313 D CA 1.043 55.251 54.000 0.347 0.000 0.828 313 D CB -0.073 40.924 40.800 0.329 0.000 0.967 313 D HN 0.069 nan 8.370 nan 0.000 0.464 314 V N 1.048 121.045 119.914 0.139 0.000 2.427 314 V HA -0.185 3.935 4.120 0.000 0.000 0.248 314 V C 2.428 178.563 176.094 0.069 0.000 1.051 314 V CA 0.876 63.226 62.300 0.083 0.000 1.048 314 V CB -0.417 31.438 31.823 0.052 0.000 0.666 314 V HN 0.131 nan 8.190 nan 0.000 0.456 315 L N 1.202 122.457 121.223 0.053 0.000 1.989 315 L HA -0.150 4.190 4.340 0.000 0.000 0.211 315 L C 2.488 179.415 176.870 0.094 0.000 1.071 315 L CA 2.558 57.411 54.840 0.021 0.000 0.749 315 L CB -1.029 41.000 42.059 -0.050 0.000 0.890 315 L HN 0.224 nan 8.230 nan 0.000 0.431 316 A N -0.833 122.133 122.820 0.244 0.000 1.908 316 A HA -0.276 4.044 4.320 0.000 0.000 0.218 316 A C 2.479 180.170 177.584 0.180 0.000 1.181 316 A CA 2.114 54.346 52.037 0.326 0.000 0.627 316 A CB -0.649 18.629 19.000 0.464 0.000 0.818 316 A HN 0.529 nan 8.150 nan 0.000 0.445 317 K N -0.829 119.654 120.400 0.138 0.000 2.001 317 K HA -0.143 4.177 4.320 0.000 0.000 0.208 317 K C 2.336 178.962 176.600 0.043 0.000 1.048 317 K CA 1.113 57.450 56.287 0.083 0.000 0.932 317 K CB -0.146 32.397 32.500 0.072 0.000 0.715 317 K HN 0.301 nan 8.250 nan 0.000 0.437 318 R N 0.656 121.175 120.500 0.032 0.000 2.081 318 R HA -0.104 4.236 4.340 0.000 0.000 0.235 318 R C 2.345 178.623 176.300 -0.036 0.000 1.131 318 R CA 1.126 57.225 56.100 -0.002 0.000 0.960 318 R CB -0.668 29.631 30.300 -0.002 0.000 0.856 318 R HN 0.313 nan 8.270 nan 0.000 0.436 319 L N 0.067 121.274 121.223 -0.026 0.000 2.240 319 L HA 0.036 4.376 4.340 0.000 0.000 0.211 319 L C 2.663 179.502 176.870 -0.051 0.000 1.106 319 L CA 0.613 55.419 54.840 -0.056 0.000 0.793 319 L CB -0.395 41.637 42.059 -0.044 0.000 0.927 319 L HN 0.118 nan 8.230 nan 0.000 0.446 320 R N 0.560 121.055 120.500 -0.008 0.000 2.237 320 R HA -0.110 4.230 4.340 0.000 0.000 0.219 320 R C 1.935 178.195 176.300 -0.066 0.000 1.080 320 R CA 1.430 57.523 56.100 -0.010 0.000 0.995 320 R CB 0.102 30.421 30.300 0.032 0.000 0.875 320 R HN 0.417 nan 8.270 nan 0.000 0.462 321 S N -1.214 114.422 115.700 -0.107 0.000 2.539 321 S HA 0.209 4.679 4.470 0.000 0.000 0.221 321 S C 0.675 175.046 174.600 -0.382 0.000 0.987 321 S CA -0.484 57.611 58.200 -0.174 0.000 0.929 321 S CB 0.233 63.374 63.200 -0.098 0.000 0.832 321 S HN 0.075 nan 8.310 nan 0.000 0.492 322 M N 2.340 121.743 119.600 -0.328 0.000 2.250 322 M HA 0.275 4.755 4.480 0.000 0.000 0.344 322 M C -0.722 175.310 176.300 -0.446 0.000 1.150 322 M CA 0.071 55.146 55.300 -0.374 0.000 1.147 322 M CB 0.459 32.903 32.600 -0.260 0.000 1.498 322 M HN 0.276 nan 8.290 nan 0.000 0.461 323 H N 1.004 120.041 119.070 -0.054 0.000 2.581 323 H HA 0.421 4.977 4.556 0.000 0.000 0.308 323 H C -0.944 174.200 175.328 -0.308 0.000 1.040 323 H CA -0.688 55.265 56.048 -0.158 0.000 1.231 323 H CB 0.809 30.602 29.762 0.051 0.000 1.396 323 H HN 0.311 nan 8.280 nan 0.000 0.467 324 V N 5.121 124.808 119.914 -0.379 0.000 2.439 324 V HA 0.267 4.387 4.120 0.000 0.000 0.282 324 V C -0.523 175.214 176.094 -0.596 0.000 1.039 324 V CA -0.405 61.714 62.300 -0.303 0.000 0.913 324 V CB 0.261 32.001 31.823 -0.138 0.000 0.983 324 V HN 0.558 nan 8.190 nan 0.000 0.460 325 F N 4.565 124.575 119.950 0.099 0.000 2.540 325 F HA 0.615 5.142 4.527 0.000 0.000 0.317 325 F C -0.163 175.686 175.800 0.083 0.000 1.104 325 F CA -0.926 57.124 58.000 0.084 0.000 0.913 325 F CB 1.702 40.751 39.000 0.081 0.000 1.170 325 F HN 0.154 nan 8.300 nan 0.000 0.450 326 I N 4.235 124.934 120.570 0.216 0.000 2.336 326 I HA 0.351 4.521 4.170 0.000 0.000 0.292 326 I C -0.748 175.448 176.117 0.131 0.000 0.991 326 I CA -0.756 60.636 61.300 0.153 0.000 1.227 326 I CB 1.372 39.435 38.000 0.105 0.000 1.366 326 I HN 0.387 nan 8.210 nan 0.000 0.466 327 L N 6.395 127.693 121.223 0.125 0.000 2.333 327 L HA 0.483 4.823 4.340 0.000 0.000 0.280 327 L C -0.472 176.402 176.870 0.007 0.000 1.004 327 L CA -0.270 54.583 54.840 0.023 0.000 0.820 327 L CB 1.424 43.456 42.059 -0.045 0.000 1.247 327 L HN 0.444 nan 8.230 nan 0.000 0.416 328 D N 3.132 123.493 120.400 -0.066 0.000 2.336 328 D HA 0.075 4.715 4.640 0.000 0.000 0.249 328 D C -0.158 176.057 176.300 -0.141 0.000 1.213 328 D CA 0.391 54.370 54.000 -0.034 0.000 0.870 328 D CB 0.418 41.201 40.800 -0.029 0.000 1.076 328 D HN 0.503 nan 8.370 nan 0.000 0.483 329 Y N 1.593 121.873 120.300 -0.033 0.000 2.470 329 Y HA 0.102 4.652 4.550 0.000 0.000 0.284 329 Y C 0.960 176.836 175.900 -0.041 0.000 1.188 329 Y CA -0.209 57.865 58.100 -0.044 0.000 1.269 329 Y CB 0.393 38.807 38.460 -0.078 0.000 1.094 329 Y HN 0.353 nan 8.280 nan 0.000 0.518 330 D N 1.419 121.853 120.400 0.056 0.000 3.134 330 D HA 0.074 4.715 4.640 0.000 0.000 0.248 330 D C -0.041 176.266 176.300 0.011 0.000 1.273 330 D CA 0.067 54.088 54.000 0.036 0.000 0.904 330 D CB -0.289 40.528 40.800 0.027 0.000 1.089 330 D HN 0.524 nan 8.370 nan 0.000 0.478 331 Q N -1.816 117.986 119.800 0.003 0.000 2.943 331 Q HA 0.441 4.781 4.340 0.000 0.000 0.341 331 Q C -0.653 175.344 176.000 -0.005 0.000 0.858 331 Q CA -0.999 54.797 55.803 -0.013 0.000 0.804 331 Q CB 0.225 28.939 28.738 -0.040 0.000 1.399 331 Q HN 0.061 nan 8.270 nan 0.000 0.511 332 S N -0.796 114.896 115.700 -0.013 0.000 2.632 332 S HA 0.333 4.803 4.470 0.000 0.000 0.271 332 S C -2.077 172.515 174.600 -0.014 0.000 1.260 332 S CA -0.931 57.266 58.200 -0.005 0.000 1.010 332 S CB 1.143 64.338 63.200 -0.009 0.000 0.965 332 S HN 0.448 nan 8.310 nan 0.000 0.534 333 P HA -0.105 nan 4.420 nan 0.000 0.216 333 P C 1.503 178.789 177.300 -0.025 0.000 1.153 333 P CA 1.999 65.099 63.100 -0.000 0.000 0.858 333 P CB -0.197 31.509 31.700 0.010 0.000 0.789 334 A N -0.608 122.197 122.820 -0.025 0.000 1.969 334 A HA -0.011 4.309 4.320 0.000 0.000 0.218 334 A C 2.426 179.983 177.584 -0.045 0.000 1.169 334 A CA 1.845 53.862 52.037 -0.033 0.000 0.635 334 A CB -1.698 17.286 19.000 -0.027 0.000 0.810 334 A HN 0.282 nan 8.150 nan 0.000 0.445 335 G N -0.861 107.910 108.800 -0.047 0.000 2.394 335 G HA2 -0.207 3.753 3.960 0.000 0.000 0.215 335 G HA3 -0.207 3.753 3.960 0.000 0.000 0.215 335 G C 1.564 176.407 174.900 -0.095 0.000 1.165 335 G CA 1.248 46.312 45.100 -0.060 0.000 0.784 335 G HN 0.503 nan 8.290 nan 0.000 0.535 336 C N 0.012 119.238 119.300 -0.124 0.000 2.429 336 C HA 0.041 4.501 4.460 0.000 0.000 0.277 336 C C 2.811 177.702 174.990 -0.165 0.000 1.262 336 C CA 0.799 59.684 59.018 -0.222 0.000 1.733 336 C CB -0.753 26.819 27.740 -0.279 0.000 2.010 336 C HN 0.465 nan 8.230 nan 0.000 0.483 337 R N 1.110 121.550 120.500 -0.100 0.000 2.083 337 R HA -0.146 4.194 4.340 0.000 0.000 0.237 337 R C 1.642 177.898 176.300 -0.073 0.000 1.137 337 R CA 2.038 58.093 56.100 -0.074 0.000 0.951 337 R CB -0.628 29.637 30.300 -0.058 0.000 0.851 337 R HN 0.494 nan 8.270 nan 0.000 0.434 338 D N 0.206 120.564 120.400 -0.069 0.000 2.117 338 D HA -0.100 4.541 4.640 0.000 0.000 0.198 338 D C 1.765 178.025 176.300 -0.066 0.000 0.982 338 D CA 1.486 55.450 54.000 -0.060 0.000 0.828 338 D CB -0.312 40.458 40.800 -0.050 0.000 0.967 338 D HN 0.338 nan 8.370 nan 0.000 0.464 339 A N 0.856 123.627 122.820 -0.083 0.000 1.908 339 A HA -0.162 4.158 4.320 0.000 0.000 0.218 339 A C 2.150 179.684 177.584 -0.083 0.000 1.181 339 A CA 1.067 53.053 52.037 -0.085 0.000 0.627 339 A CB -0.705 18.224 19.000 -0.118 0.000 0.818 339 A HN 0.248 nan 8.150 nan 0.000 0.445 340 L N -0.767 120.400 121.223 -0.093 0.000 2.141 340 L HA -0.015 4.325 4.340 0.000 0.000 0.209 340 L C 2.153 178.980 176.870 -0.071 0.000 1.094 340 L CA 1.487 56.283 54.840 -0.073 0.000 0.763 340 L CB -0.458 41.566 42.059 -0.058 0.000 0.908 340 L HN 0.367 nan 8.230 nan 0.000 0.437 341 L N -1.074 120.109 121.223 -0.067 0.000 2.217 341 L HA -0.140 4.200 4.340 0.000 0.000 0.211 341 L C 2.523 179.351 176.870 -0.070 0.000 1.107 341 L CA 0.632 55.432 54.840 -0.066 0.000 0.783 341 L CB -0.338 41.687 42.059 -0.056 0.000 0.919 341 L HN 0.330 nan 8.230 nan 0.000 0.442 342 Q N -0.376 119.385 119.800 -0.065 0.000 2.083 342 Q HA -0.094 4.246 4.340 0.000 0.000 0.198 342 Q C 2.353 178.306 176.000 -0.079 0.000 0.969 342 Q CA 1.251 57.018 55.803 -0.059 0.000 0.838 342 Q CB -0.368 28.344 28.738 -0.042 0.000 0.900 342 Q HN 0.489 nan 8.270 nan 0.000 0.436 343 L N 0.593 121.760 121.223 -0.093 0.000 2.079 343 L HA -0.179 4.161 4.340 0.000 0.000 0.210 343 L C 2.320 179.017 176.870 -0.288 0.000 1.081 343 L CA 1.300 56.048 54.840 -0.153 0.000 0.752 343 L CB -0.833 41.151 42.059 -0.125 0.000 0.896 343 L HN 0.202 nan 8.230 nan 0.000 0.433 344 T N -0.712 113.712 114.554 -0.216 0.000 2.802 344 T HA -0.203 4.147 4.350 0.000 0.000 0.269 344 T C 2.084 176.665 174.700 -0.198 0.000 1.062 344 T CA 1.648 63.619 62.100 -0.215 0.000 1.133 344 T CB -0.106 68.687 68.868 -0.126 0.000 0.852 344 T HN 0.361 nan 8.240 nan 0.000 0.485 345 S N 0.541 116.151 115.700 -0.151 0.000 2.368 345 S HA -0.008 4.462 4.470 0.000 0.000 0.224 345 S C 2.151 176.686 174.600 -0.108 0.000 1.029 345 S CA 1.049 59.186 58.200 -0.105 0.000 0.988 345 S CB -0.439 62.722 63.200 -0.065 0.000 0.838 345 S HN 0.625 nan 8.310 nan 0.000 0.462 346 G N 0.850 109.570 108.800 -0.134 0.000 3.124 346 G HA2 0.255 4.215 3.960 0.000 0.000 0.212 346 G HA3 0.255 4.215 3.960 0.000 0.000 0.212 346 G C 0.186 175.032 174.900 -0.089 0.000 1.181 346 G CA -0.207 44.863 45.100 -0.050 0.000 0.803 346 G HN 0.318 nan 8.290 nan 0.000 0.529 347 M N 0.775 120.214 119.600 -0.268 0.000 2.274 347 M HA 0.261 4.741 4.480 0.000 0.000 0.344 347 M C -0.238 176.023 176.300 -0.065 0.000 1.161 347 M CA -0.449 54.721 55.300 -0.216 0.000 1.126 347 M CB 2.196 34.603 32.600 -0.322 0.000 1.522 347 M HN -0.245 nan 8.290 nan 0.000 0.461 348 V N 3.222 123.117 119.914 -0.032 0.000 2.488 348 V HA 0.124 4.245 4.120 0.000 0.000 0.277 348 V C 0.147 176.244 176.094 0.005 0.000 1.046 348 V CA -0.346 61.914 62.300 -0.067 0.000 0.986 348 V CB 0.680 32.388 31.823 -0.193 0.000 0.989 348 V HN 0.816 nan 8.190 nan 0.000 0.475 349 Q N 2.162 121.945 119.800 -0.028 0.000 2.180 349 Q HA 0.746 5.086 4.340 0.000 0.000 0.241 349 Q C 0.042 176.001 176.000 -0.067 0.000 0.970 349 Q CA -0.537 55.246 55.803 -0.034 0.000 0.919 349 Q CB 2.108 30.808 28.738 -0.063 0.000 1.222 349 Q HN 0.965 nan 8.270 nan 0.000 0.482 350 T N -2.561 111.940 114.554 -0.088 0.000 2.843 350 T HA 0.431 4.782 4.350 0.000 0.000 0.302 350 T C -1.075 173.526 174.700 -0.165 0.000 1.232 350 T CA -0.867 61.152 62.100 -0.135 0.000 1.009 350 T CB 0.864 69.741 68.868 0.015 0.000 1.254 350 T HN 0.573 nan 8.240 nan 0.000 0.504 351 H N -0.418 118.688 119.070 0.061 0.000 2.505 351 H HA 0.630 5.186 4.556 0.000 0.000 0.355 351 H C 0.722 176.091 175.328 0.067 0.000 1.179 351 H CA -0.535 55.546 56.048 0.055 0.000 1.343 351 H CB 1.243 31.033 29.762 0.047 0.000 1.501 351 H HN 0.716 nan 8.280 nan 0.000 0.569 352 V N -0.502 119.533 119.914 0.203 0.000 3.134 352 V HA 0.186 4.306 4.120 0.000 0.000 0.313 352 V C 0.909 177.092 176.094 0.148 0.000 1.069 352 V CA -0.659 61.738 62.300 0.161 0.000 1.048 352 V CB 1.492 33.395 31.823 0.133 0.000 1.119 352 V HN 0.871 nan 8.190 nan 0.000 0.461 353 T N 1.027 115.665 114.554 0.140 0.000 3.043 353 T HA 0.114 4.464 4.350 0.000 0.000 0.263 353 T C 0.561 175.308 174.700 0.078 0.000 1.094 353 T CA 1.502 63.657 62.100 0.092 0.000 1.127 353 T CB -0.163 68.738 68.868 0.056 0.000 0.905 353 T HN 0.941 nan 8.240 nan 0.000 0.490 354 T N 1.541 116.162 114.554 0.112 0.000 2.921 354 T HA 0.300 4.651 4.350 0.000 0.000 0.297 354 T C -2.192 172.561 174.700 0.088 0.000 1.013 354 T CA -1.394 60.761 62.100 0.092 0.000 0.990 354 T CB 2.467 71.405 68.868 0.117 0.000 1.023 354 T HN -0.213 nan 8.240 nan 0.000 0.447 355 P HA -0.070 nan 4.420 nan 0.000 0.218 355 P C 1.466 178.793 177.300 0.044 0.000 1.148 355 P CA 0.912 64.041 63.100 0.049 0.000 0.822 355 P CB -0.188 31.532 31.700 0.033 0.000 0.784 356 G N -0.499 108.330 108.800 0.050 0.000 3.061 356 G HA2 -0.033 3.927 3.960 0.000 0.000 0.208 356 G HA3 -0.033 3.927 3.960 0.000 0.000 0.208 356 G C 1.347 176.272 174.900 0.043 0.000 1.175 356 G CA 0.056 45.180 45.100 0.041 0.000 0.812 356 G HN 0.198 nan 8.290 nan 0.000 0.523 357 S N 0.298 116.036 115.700 0.063 0.000 2.406 357 S HA 0.042 4.513 4.470 0.000 0.000 0.224 357 S C 2.292 176.827 174.600 -0.110 0.000 1.030 357 S CA -0.081 58.126 58.200 0.011 0.000 0.958 357 S CB 0.013 63.327 63.200 0.190 0.000 0.811 357 S HN 0.261 nan 8.310 nan 0.000 0.489 358 I N 2.382 122.932 120.570 -0.033 0.000 2.091 358 I HA -0.129 4.041 4.170 0.000 0.000 0.239 358 I C -0.783 175.295 176.117 -0.064 0.000 1.061 358 I CA 1.656 62.931 61.300 -0.041 0.000 1.317 358 I CB -2.598 35.395 38.000 -0.010 0.000 1.031 358 I HN 0.173 nan 8.210 nan 0.000 0.401 359 P HA -0.097 nan 4.420 nan 0.000 0.215 359 P C 1.784 179.044 177.300 -0.068 0.000 1.157 359 P CA 1.743 64.815 63.100 -0.046 0.000 0.868 359 P CB -0.163 31.523 31.700 -0.024 0.000 0.788 360 T N -0.228 114.268 114.554 -0.096 0.000 2.684 360 T HA -0.146 4.204 4.350 0.000 0.000 0.267 360 T C 1.787 176.384 174.700 -0.171 0.000 1.036 360 T CA 1.196 63.218 62.100 -0.131 0.000 1.148 360 T CB -1.003 67.755 68.868 -0.182 0.000 0.863 360 T HN 0.073 nan 8.240 nan 0.000 0.436 361 I N 0.449 120.881 120.570 -0.230 0.000 2.286 361 I HA -0.205 3.965 4.170 0.000 0.000 0.248 361 I C 2.798 178.843 176.117 -0.121 0.000 1.115 361 I CA 0.670 61.862 61.300 -0.180 0.000 1.392 361 I CB -0.439 37.465 38.000 -0.159 0.000 1.065 361 I HN 0.357 nan 8.210 nan 0.000 0.418 362 C N 1.029 120.268 119.300 -0.102 0.000 2.413 362 C HA -0.204 4.256 4.460 0.000 0.000 0.278 362 C C 2.542 177.493 174.990 -0.065 0.000 1.224 362 C CA 1.365 60.334 59.018 -0.081 0.000 1.732 362 C CB -0.959 26.745 27.740 -0.061 0.000 2.050 362 C HN 0.531 nan 8.230 nan 0.000 0.463 363 D N 0.318 120.687 120.400 -0.051 0.000 2.123 363 D HA -0.141 4.499 4.640 0.000 0.000 0.196 363 D C 1.861 178.148 176.300 -0.021 0.000 0.992 363 D CA 1.053 55.035 54.000 -0.031 0.000 0.833 363 D CB -0.746 40.041 40.800 -0.022 0.000 0.954 363 D HN 0.390 nan 8.370 nan 0.000 0.455 364 L N 1.195 122.401 121.223 -0.029 0.000 1.971 364 L HA -0.199 4.141 4.340 0.000 0.000 0.215 364 L C 2.211 179.086 176.870 0.007 0.000 1.072 364 L CA 2.312 57.153 54.840 0.001 0.000 0.758 364 L CB -0.872 41.181 42.059 -0.009 0.000 0.889 364 L HN 0.007 nan 8.230 nan 0.000 0.433 365 A N -0.609 122.170 122.820 -0.069 0.000 1.902 365 A HA -0.201 4.119 4.320 0.000 0.000 0.217 365 A C 2.393 179.948 177.584 -0.049 0.000 1.181 365 A CA 1.791 53.749 52.037 -0.131 0.000 0.623 365 A CB -0.575 18.279 19.000 -0.243 0.000 0.818 365 A HN 0.542 nan 8.150 nan 0.000 0.443 366 R N -0.981 119.497 120.500 -0.036 0.000 2.148 366 R HA -0.054 4.287 4.340 0.000 0.000 0.227 366 R C 1.940 178.247 176.300 0.012 0.000 1.103 366 R CA 1.645 57.738 56.100 -0.012 0.000 0.983 366 R CB -0.424 29.866 30.300 -0.018 0.000 0.874 366 R HN 0.521 nan 8.270 nan 0.000 0.451 367 T N 0.450 115.018 114.554 0.023 0.000 2.937 367 T HA -0.051 4.300 4.350 0.000 0.000 0.260 367 T C 1.237 175.958 174.700 0.035 0.000 1.051 367 T CA 0.564 62.675 62.100 0.020 0.000 1.141 367 T CB -0.183 68.692 68.868 0.013 0.000 0.879 367 T HN 0.130 nan 8.240 nan 0.000 0.459 368 F N 2.810 122.704 119.950 -0.094 0.000 2.069 368 F HA -0.033 4.494 4.527 0.000 0.000 0.298 368 F C 2.456 178.174 175.800 -0.136 0.000 1.113 368 F CA 1.118 59.046 58.000 -0.121 0.000 1.214 368 F CB -0.828 38.084 39.000 -0.147 0.000 0.978 368 F HN 0.141 nan 8.300 nan 0.000 0.474 369 A N 0.743 123.705 122.820 0.237 0.000 1.883 369 A HA -0.255 4.065 4.320 0.000 0.000 0.217 369 A C 2.434 180.025 177.584 0.011 0.000 1.186 369 A CA 1.970 54.071 52.037 0.107 0.000 0.624 369 A CB -1.026 18.000 19.000 0.043 0.000 0.822 369 A HN 0.506 nan 8.150 nan 0.000 0.444 370 R N -0.346 120.154 120.500 -0.000 0.000 2.105 370 R HA -0.182 4.159 4.340 0.000 0.000 0.239 370 R C 2.111 178.381 176.300 -0.051 0.000 1.135 370 R CA 1.955 58.043 56.100 -0.020 0.000 0.967 370 R CB -0.220 30.072 30.300 -0.014 0.000 0.861 370 R HN 0.730 nan 8.270 nan 0.000 0.442 371 E N -0.621 119.525 120.200 -0.089 0.000 2.166 371 E HA -0.048 4.302 4.350 0.000 0.000 0.192 371 E C 1.572 178.067 176.600 -0.175 0.000 0.967 371 E CA 0.560 56.886 56.400 -0.123 0.000 0.840 371 E CB 0.232 29.851 29.700 -0.135 0.000 0.795 371 E HN 0.356 nan 8.360 nan 0.000 0.470 372 M N 0.042 119.477 119.600 -0.274 0.000 2.367 372 M HA 0.230 4.710 4.480 0.000 0.000 0.256 372 M C 0.832 176.997 176.300 -0.224 0.000 1.091 372 M CA -0.020 55.086 55.300 -0.323 0.000 1.049 372 M CB 1.496 33.712 32.600 -0.640 0.000 1.406 372 M HN -0.014 nan 8.290 nan 0.000 0.498 373 G N 1.248 109.971 108.800 -0.130 0.000 2.491 373 G HA2 0.350 4.311 3.960 0.000 0.000 0.242 373 G HA3 0.350 4.311 3.960 0.000 0.000 0.242 373 G C -0.399 174.464 174.900 -0.061 0.000 1.266 373 G CA 0.078 45.135 45.100 -0.071 0.000 0.844 373 G HN 0.340 nan 8.290 nan 0.000 0.571 374 E N 0.000 120.174 120.200 -0.044 0.000 2.725 374 E HA 0.000 4.350 4.350 0.000 0.000 0.291 374 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 374 E CB 0.000 29.677 29.700 -0.037 0.000 0.812 374 E HN 0.000 nan 8.360 nan 0.000 0.440