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 1e2p_1_A DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLXXXXXR DDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAGSXXXXPP 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 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 0.000 176.405 176.300 0.176 0.000 1.140 46 M CA 0.000 55.369 55.300 0.114 0.000 0.988 46 M CB 0.000 32.667 32.600 0.111 0.000 1.302 47 P HA 0.472 nan 4.420 nan 0.000 0.274 47 P C -0.480 176.848 177.300 0.047 0.000 1.246 47 P CA -0.039 63.106 63.100 0.076 0.000 0.795 47 P CB 0.366 32.094 31.700 0.047 0.000 1.006 48 T N -1.401 113.133 114.554 -0.034 0.000 2.925 48 T HA 0.636 4.987 4.350 0.001 0.000 0.285 48 T C -0.518 174.148 174.700 -0.056 0.000 1.021 48 T CA -0.780 61.250 62.100 -0.117 0.000 1.042 48 T CB 1.156 69.912 68.868 -0.187 0.000 1.037 48 T HN 0.331 nan 8.240 nan 0.000 0.481 49 L N 1.954 123.148 121.223 -0.049 0.000 2.401 49 L HA 0.804 5.145 4.340 0.001 0.000 0.266 49 L C -1.717 175.146 176.870 -0.012 0.000 0.991 49 L CA -1.147 53.684 54.840 -0.016 0.000 0.818 49 L CB 2.039 44.112 42.059 0.023 0.000 1.321 49 L HN 0.797 nan 8.230 nan 0.000 0.413 50 L N 4.656 125.870 121.223 -0.015 0.000 2.319 50 L HA 0.609 4.949 4.340 0.001 0.000 0.281 50 L C -0.926 175.950 176.870 0.010 0.000 1.005 50 L CA -0.163 54.672 54.840 -0.009 0.000 0.828 50 L CB 1.068 43.102 42.059 -0.040 0.000 1.227 50 L HN 0.601 nan 8.230 nan 0.000 0.415 51 R N 4.573 125.114 120.500 0.068 0.000 2.294 51 R HA 0.711 5.051 4.340 0.001 0.000 0.319 51 R C -1.323 175.017 176.300 0.067 0.000 0.984 51 R CA -0.837 55.316 56.100 0.090 0.000 0.861 51 R CB 1.908 32.325 30.300 0.195 0.000 1.104 51 R HN 0.436 nan 8.270 nan 0.000 0.451 52 V N 4.531 124.440 119.914 -0.008 0.000 2.409 52 V HA 0.268 4.389 4.120 0.001 0.000 0.290 52 V C -1.146 174.981 176.094 0.055 0.000 1.017 52 V CA -0.926 61.404 62.300 0.050 0.000 0.841 52 V CB 1.024 32.853 31.823 0.010 0.000 1.003 52 V HN 0.629 nan 8.190 nan 0.000 0.426 53 Y N 4.665 125.114 120.300 0.248 0.000 2.434 53 Y HA 0.542 5.093 4.550 0.001 0.000 0.341 53 Y C 0.470 176.485 175.900 0.191 0.000 0.965 53 Y CA -0.702 57.538 58.100 0.233 0.000 1.205 53 Y CB 1.102 39.662 38.460 0.167 0.000 1.121 53 Y HN 0.488 nan 8.280 nan 0.000 0.507 54 I N 4.313 125.065 120.570 0.304 0.000 2.281 54 I HA 0.132 4.302 4.170 0.001 0.000 0.293 54 I C 0.111 176.365 176.117 0.228 0.000 1.085 54 I CA 0.209 61.656 61.300 0.246 0.000 1.257 54 I CB 0.221 38.355 38.000 0.223 0.000 1.430 54 I HN 0.690 nan 8.210 nan 0.000 0.489 55 D N 3.922 124.438 120.400 0.194 0.000 2.726 55 D HA 0.754 5.395 4.640 0.001 0.000 0.241 55 D C -0.063 176.218 176.300 -0.031 0.000 1.150 55 D CA 0.099 54.178 54.000 0.132 0.000 1.089 55 D CB 2.506 43.424 40.800 0.196 0.000 1.260 55 D HN 0.589 nan 8.370 nan 0.000 0.637 56 G N 0.161 108.750 108.800 -0.352 0.000 2.408 56 G HA2 -0.016 3.944 3.960 0.001 0.000 0.682 56 G HA3 -0.016 3.944 3.960 0.001 0.000 0.682 56 G C -2.933 171.434 174.900 -0.889 0.000 1.303 56 G CA -0.840 43.725 45.100 -0.891 0.000 0.966 56 G HN 0.353 nan 8.290 nan 0.000 0.560 57 P HA 0.209 nan 4.420 nan 0.000 0.268 57 P C 0.231 177.546 177.300 0.024 0.000 1.205 57 P CA -0.010 63.011 63.100 -0.131 0.000 0.771 57 P CB 0.179 31.912 31.700 0.054 0.000 0.858 58 H N 0.625 119.829 119.070 0.222 0.000 2.679 58 H HA 0.285 4.841 4.556 0.001 0.000 0.369 58 H C 1.040 176.489 175.328 0.203 0.000 1.178 58 H CA 0.129 56.283 56.048 0.176 0.000 1.419 58 H CB -0.163 29.733 29.762 0.225 0.000 1.458 58 H HN 0.786 nan 8.280 nan 0.000 0.605 59 G N 1.722 110.605 108.800 0.137 0.000 2.141 59 G HA2 -0.254 3.706 3.960 0.001 0.000 0.231 59 G HA3 -0.254 3.706 3.960 0.001 0.000 0.231 59 G C 0.775 175.651 174.900 -0.039 0.000 0.984 59 G CA 0.420 45.577 45.100 0.094 0.000 0.660 59 G HN 0.592 nan 8.290 nan 0.000 0.525 60 M N -0.583 118.837 119.600 -0.300 0.000 2.516 60 M HA 0.381 4.862 4.480 0.001 0.000 0.259 60 M C 1.981 177.995 176.300 -0.476 0.000 1.146 60 M CA 1.617 56.583 55.300 -0.557 0.000 1.122 60 M CB 0.641 32.670 32.600 -0.951 0.000 1.341 60 M HN 1.034 nan 8.290 nan 0.000 0.478 61 G N 0.147 108.726 108.800 -0.369 0.000 2.559 61 G HA2 -0.136 3.824 3.960 0.001 0.000 0.202 61 G HA3 -0.136 3.824 3.960 0.001 0.000 0.202 61 G C 0.769 175.684 174.900 0.024 0.000 0.992 61 G CA -0.102 44.940 45.100 -0.098 0.000 0.764 61 G HN 0.254 nan 8.290 nan 0.000 0.525 62 K N 0.340 120.681 120.400 -0.098 0.000 2.097 62 K HA -0.221 4.100 4.320 0.001 0.000 0.214 62 K C 2.489 179.174 176.600 0.142 0.000 1.052 62 K CA 2.360 58.715 56.287 0.114 0.000 0.932 62 K CB -0.458 32.091 32.500 0.081 0.000 0.716 62 K HN 0.383 nan 8.250 nan 0.000 0.455 63 T N 0.480 115.107 114.554 0.122 0.000 2.708 63 T HA -0.142 4.209 4.350 0.001 0.000 0.266 63 T C 1.995 176.731 174.700 0.061 0.000 1.037 63 T CA 1.929 64.106 62.100 0.128 0.000 1.146 63 T CB -0.491 68.458 68.868 0.135 0.000 0.865 63 T HN 0.320 nan 8.240 nan 0.000 0.435 64 T N 1.935 116.525 114.554 0.061 0.000 2.652 64 T HA -0.143 4.207 4.350 0.001 0.000 0.267 64 T C 2.301 177.003 174.700 0.003 0.000 1.039 64 T CA 1.771 63.892 62.100 0.034 0.000 1.153 64 T CB -0.898 68.001 68.868 0.053 0.000 0.863 64 T HN 0.394 nan 8.240 nan 0.000 0.428 65 T N 2.183 116.763 114.554 0.043 0.000 2.597 65 T HA -0.206 4.145 4.350 0.001 0.000 0.267 65 T C 2.473 177.117 174.700 -0.093 0.000 1.053 65 T CA 2.336 64.442 62.100 0.009 0.000 1.165 65 T CB -0.934 67.995 68.868 0.101 0.000 0.863 65 T HN 0.745 nan 8.240 nan 0.000 0.427 66 T N 0.629 115.084 114.554 -0.165 0.000 2.737 66 T HA -0.127 4.223 4.350 0.001 0.000 0.265 66 T C 1.949 176.330 174.700 -0.531 0.000 1.038 66 T CA 1.260 63.103 62.100 -0.427 0.000 1.144 66 T CB -0.592 67.839 68.868 -0.729 0.000 0.866 66 T HN 0.417 nan 8.240 nan 0.000 0.434 67 Q N 1.123 120.683 119.800 -0.401 0.000 2.012 67 Q HA -0.061 4.279 4.340 0.001 0.000 0.211 67 Q C 0.813 176.712 176.000 -0.168 0.000 1.009 67 Q CA 1.246 56.905 55.803 -0.241 0.000 0.866 67 Q CB -0.820 27.868 28.738 -0.084 0.000 0.945 67 Q HN 0.572 nan 8.270 nan 0.000 0.414 68 L N 2.067 123.219 121.223 -0.119 0.000 2.827 68 L HA -0.010 4.331 4.340 0.001 0.000 0.280 68 L C -0.265 176.542 176.870 -0.105 0.000 1.122 68 L CA -0.074 54.715 54.840 -0.086 0.000 1.044 68 L CB -0.908 41.112 42.059 -0.064 0.000 1.402 68 L HN 0.229 nan 8.230 nan 0.000 0.467 76 D N 1.109 121.494 120.400 -0.024 0.000 2.333 76 D HA -0.038 4.602 4.640 0.001 0.000 0.208 76 D C 0.228 176.509 176.300 -0.032 0.000 0.984 76 D CA 1.195 55.179 54.000 -0.026 0.000 0.873 76 D CB 0.250 41.038 40.800 -0.021 0.000 0.935 76 D HN 0.399 nan 8.370 nan 0.000 0.521 77 D N 0.328 120.708 120.400 -0.033 0.000 2.325 77 D HA 0.104 4.744 4.640 0.001 0.000 0.225 77 D C 0.561 176.832 176.300 -0.048 0.000 1.096 77 D CA -0.164 53.813 54.000 -0.038 0.000 0.844 77 D CB 0.370 41.150 40.800 -0.034 0.000 0.925 77 D HN 0.173 nan 8.370 nan 0.000 0.513 78 I N -0.185 120.354 120.570 -0.052 0.000 2.702 78 I HA 0.295 4.466 4.170 0.001 0.000 0.287 78 I C -1.990 174.090 176.117 -0.061 0.000 1.342 78 I CA -0.865 60.398 61.300 -0.063 0.000 1.063 78 I CB 1.726 39.691 38.000 -0.059 0.000 1.331 78 I HN -0.277 nan 8.210 nan 0.000 0.427 79 V N 7.253 127.113 119.914 -0.091 0.000 2.555 79 V HA 0.396 4.517 4.120 0.001 0.000 0.302 79 V C -1.216 174.821 176.094 -0.095 0.000 1.038 79 V CA -0.634 61.609 62.300 -0.094 0.000 0.887 79 V CB 1.879 33.618 31.823 -0.141 0.000 0.991 79 V HN 0.597 nan 8.190 nan 0.000 0.434 80 Y N 4.287 124.473 120.300 -0.190 0.000 2.402 80 Y HA 0.611 5.162 4.550 0.001 0.000 0.332 80 Y C -0.368 175.403 175.900 -0.215 0.000 0.960 80 Y CA -1.036 56.943 58.100 -0.202 0.000 1.228 80 Y CB 1.469 39.859 38.460 -0.115 0.000 1.120 80 Y HN 0.389 nan 8.280 nan 0.000 0.491 81 V N 10.112 129.601 119.914 -0.708 0.000 2.387 81 V HA 0.267 4.387 4.120 0.001 0.000 0.260 81 V C -1.925 173.633 176.094 -0.894 0.000 1.054 81 V CA -1.301 60.534 62.300 -0.775 0.000 0.967 81 V CB 0.132 31.426 31.823 -0.881 0.000 1.036 81 V HN 0.670 nan 8.190 nan 0.000 0.481 82 P HA 0.232 nan 4.420 nan 0.000 0.284 82 P C -0.283 176.972 177.300 -0.075 0.000 1.292 82 P CA -0.820 61.950 63.100 -0.549 0.000 0.800 82 P CB 0.920 32.408 31.700 -0.352 0.000 1.188 83 E N 1.345 121.552 120.200 0.011 0.000 2.480 83 E HA -0.005 4.346 4.350 0.001 0.000 0.258 83 E C -1.519 174.974 176.600 -0.177 0.000 0.984 83 E CA -1.386 55.028 56.400 0.023 0.000 0.930 83 E CB 0.022 29.780 29.700 0.096 0.000 0.936 83 E HN 0.220 nan 8.360 nan 0.000 0.466 84 P HA -0.013 nan 4.420 nan 0.000 0.220 84 P C 0.311 176.999 177.300 -1.020 0.000 1.778 84 P CA -0.043 62.673 63.100 -0.640 0.000 0.912 84 P CB 0.128 31.432 31.700 -0.660 0.000 1.861 85 M N 1.474 120.688 119.600 -0.645 0.000 2.106 85 M HA -0.136 4.344 4.480 0.001 0.000 0.259 85 M C 1.571 177.760 176.300 -0.185 0.000 1.068 85 M CA 2.224 57.326 55.300 -0.330 0.000 1.100 85 M CB -1.578 30.988 32.600 -0.057 0.000 1.351 85 M HN -0.065 nan 8.290 nan 0.000 0.404 86 T N -0.719 113.727 114.554 -0.179 0.000 2.759 86 T HA -0.200 4.150 4.350 0.001 0.000 0.269 86 T C 1.537 176.167 174.700 -0.117 0.000 1.042 86 T CA 1.750 63.781 62.100 -0.115 0.000 1.140 86 T CB -0.643 68.161 68.868 -0.108 0.000 0.864 86 T HN 0.562 nan 8.240 nan 0.000 0.455 87 Y N 0.330 120.443 120.300 -0.311 0.000 2.200 87 Y HA -0.126 4.425 4.550 0.001 0.000 0.290 87 Y C 1.982 177.843 175.900 -0.064 0.000 1.137 87 Y CA 1.144 59.095 58.100 -0.248 0.000 1.163 87 Y CB -0.192 38.046 38.460 -0.370 0.000 0.988 87 Y HN 0.221 nan 8.280 nan 0.000 0.518 88 W N 0.411 121.716 121.300 0.008 0.000 2.436 88 W HA -0.026 4.635 4.660 0.001 0.000 0.284 88 W C 2.222 178.686 176.519 -0.092 0.000 1.225 88 W CA 1.010 58.330 57.345 -0.042 0.000 1.271 88 W CB -0.856 28.602 29.460 -0.003 0.000 1.114 88 W HN 0.140 nan 8.180 nan 0.000 0.559 89 R N -0.833 119.743 120.500 0.126 0.000 2.173 89 R HA 0.053 4.394 4.340 0.001 0.000 0.208 89 R C 1.669 177.953 176.300 -0.027 0.000 1.035 89 R CA 1.068 57.198 56.100 0.050 0.000 1.004 89 R CB -0.017 30.311 30.300 0.047 0.000 0.917 89 R HN 0.052 nan 8.270 nan 0.000 0.462 90 V N -0.390 119.474 119.914 -0.084 0.000 3.161 90 V HA 0.010 4.130 4.120 0.001 0.000 0.221 90 V C 1.927 177.909 176.094 -0.188 0.000 1.296 90 V CA 0.068 62.302 62.300 -0.110 0.000 1.306 90 V CB -0.387 31.387 31.823 -0.083 0.000 1.171 90 V HN 0.032 nan 8.190 nan 0.000 0.513 91 L N 1.402 122.466 121.223 -0.264 0.000 1.970 91 L HA -0.039 4.301 4.340 0.001 0.000 0.212 91 L C 2.657 179.185 176.870 -0.570 0.000 1.071 91 L CA 2.373 57.008 54.840 -0.342 0.000 0.751 91 L CB -1.252 40.669 42.059 -0.231 0.000 0.889 91 L HN 0.519 nan 8.230 nan 0.000 0.432 92 G N -0.961 107.102 108.800 -1.229 0.000 2.402 92 G HA2 0.230 4.191 3.960 0.001 0.000 0.216 92 G HA3 0.230 4.191 3.960 0.001 0.000 0.216 92 G C 0.472 175.149 174.900 -0.371 0.000 1.162 92 G CA 0.812 45.272 45.100 -1.066 0.000 0.777 92 G HN 0.547 nan 8.290 nan 0.000 0.539 93 A N -1.541 121.108 122.820 -0.286 0.000 2.536 93 A HA 0.658 4.979 4.320 0.001 0.000 0.293 93 A C -0.680 176.849 177.584 -0.093 0.000 1.119 93 A CA 0.105 52.066 52.037 -0.128 0.000 0.654 93 A CB 0.397 19.357 19.000 -0.067 0.000 1.291 93 A HN 0.537 nan 8.150 nan 0.000 0.439 94 S N 1.216 116.885 115.700 -0.052 0.000 2.430 94 S HA 0.460 4.930 4.470 0.001 0.000 0.289 94 S C -0.437 174.157 174.600 -0.011 0.000 1.143 94 S CA -0.027 58.153 58.200 -0.033 0.000 1.067 94 S CB -0.308 62.877 63.200 -0.026 0.000 0.964 94 S HN 0.640 nan 8.310 nan 0.000 0.485 95 E N 3.382 123.584 120.200 0.004 0.000 2.596 95 E HA -0.145 4.206 4.350 0.001 0.000 0.154 95 E C 0.543 177.159 176.600 0.026 0.000 1.849 95 E CA 0.808 57.224 56.400 0.026 0.000 0.629 95 E CB -1.680 28.031 29.700 0.018 0.000 1.066 95 E HN 0.763 nan 8.360 nan 0.000 0.334 96 T N 0.829 115.407 114.554 0.040 0.000 2.978 96 T HA 0.068 4.419 4.350 0.001 0.000 0.262 96 T C 2.016 176.699 174.700 -0.028 0.000 1.063 96 T CA 0.719 62.818 62.100 -0.002 0.000 1.140 96 T CB 0.149 69.008 68.868 -0.014 0.000 0.886 96 T HN 0.363 nan 8.240 nan 0.000 0.470 97 I N 1.449 122.020 120.570 0.002 0.000 2.315 97 I HA -0.110 4.061 4.170 0.001 0.000 0.248 97 I C 2.883 179.094 176.117 0.157 0.000 1.117 97 I CA 0.813 62.140 61.300 0.045 0.000 1.404 97 I CB -0.381 37.650 38.000 0.052 0.000 1.071 97 I HN 0.188 nan 8.210 nan 0.000 0.419 98 A N 0.960 123.835 122.820 0.092 0.000 1.877 98 A HA -0.274 4.047 4.320 0.001 0.000 0.216 98 A C 2.078 179.711 177.584 0.081 0.000 1.186 98 A CA 2.306 54.394 52.037 0.085 0.000 0.620 98 A CB -0.820 18.202 19.000 0.038 0.000 0.822 98 A HN 0.429 nan 8.150 nan 0.000 0.443 99 N N 0.098 118.824 118.700 0.043 0.000 2.104 99 N HA -0.113 4.628 4.740 0.001 0.000 0.190 99 N C 1.497 177.016 175.510 0.015 0.000 1.024 99 N CA 1.760 54.823 53.050 0.023 0.000 0.853 99 N CB -0.386 38.104 38.487 0.005 0.000 1.008 99 N HN 0.547 nan 8.380 nan 0.000 0.424 100 I N -0.687 119.877 120.570 -0.011 0.000 2.113 100 I HA -0.323 3.847 4.170 0.001 0.000 0.238 100 I C 1.526 177.578 176.117 -0.109 0.000 1.070 100 I CA 1.281 62.521 61.300 -0.100 0.000 1.332 100 I CB -0.417 37.456 38.000 -0.213 0.000 1.044 100 I HN 0.186 nan 8.210 nan 0.000 0.402 101 Y N 0.701 121.001 120.300 0.000 0.000 2.293 101 Y HA -0.210 4.341 4.550 0.001 0.000 0.291 101 Y C 2.838 178.763 175.900 0.041 0.000 1.137 101 Y CA 1.574 59.690 58.100 0.027 0.000 1.202 101 Y CB -0.915 37.555 38.460 0.018 0.000 0.990 101 Y HN 0.137 nan 8.280 nan 0.000 0.537 102 T N -1.061 113.579 114.554 0.143 0.000 2.708 102 T HA -0.174 4.176 4.350 0.001 0.000 0.266 102 T C 1.921 176.683 174.700 0.103 0.000 1.037 102 T CA 2.003 64.152 62.100 0.083 0.000 1.146 102 T CB -0.572 68.317 68.868 0.035 0.000 0.865 102 T HN 0.348 nan 8.240 nan 0.000 0.435 103 T N 1.726 116.318 114.554 0.065 0.000 2.788 103 T HA -0.153 4.198 4.350 0.001 0.000 0.268 103 T C 2.086 176.817 174.700 0.051 0.000 1.044 103 T CA 1.428 63.556 62.100 0.047 0.000 1.139 103 T CB -0.306 68.572 68.868 0.017 0.000 0.867 103 T HN 0.281 nan 8.240 nan 0.000 0.454 104 Q N 0.850 120.677 119.800 0.045 0.000 2.020 104 Q HA -0.162 4.178 4.340 0.001 0.000 0.202 104 Q C 1.990 178.034 176.000 0.074 0.000 0.982 104 Q CA 2.154 57.977 55.803 0.033 0.000 0.838 104 Q CB -0.670 28.072 28.738 0.006 0.000 0.899 104 Q HN 0.758 nan 8.270 nan 0.000 0.423 105 H N -0.245 118.845 119.070 0.034 0.000 2.321 105 H HA -0.103 4.454 4.556 0.001 0.000 0.295 105 H C 1.843 177.184 175.328 0.021 0.000 1.102 105 H CA 2.288 58.358 56.048 0.037 0.000 1.266 105 H CB 0.149 29.945 29.762 0.056 0.000 1.363 105 H HN 0.181 nan 8.280 nan 0.000 0.492 106 R N -0.330 120.285 120.500 0.191 0.000 2.115 106 R HA -0.099 4.241 4.340 0.001 0.000 0.230 106 R C 2.365 178.684 176.300 0.032 0.000 1.111 106 R CA 1.215 57.382 56.100 0.113 0.000 0.976 106 R CB -0.431 29.928 30.300 0.098 0.000 0.870 106 R HN 0.359 nan 8.270 nan 0.000 0.445 107 L N 1.492 122.726 121.223 0.019 0.000 2.109 107 L HA -0.090 4.250 4.340 0.001 0.000 0.207 107 L C 1.342 178.192 176.870 -0.033 0.000 1.086 107 L CA 1.884 56.720 54.840 -0.006 0.000 0.760 107 L CB -0.336 41.719 42.059 -0.007 0.000 0.910 107 L HN -0.047 nan 8.230 nan 0.000 0.437 108 D N -0.640 119.725 120.400 -0.059 0.000 2.178 108 D HA -0.143 4.498 4.640 0.001 0.000 0.202 108 D C 1.976 178.211 176.300 -0.108 0.000 0.974 108 D CA 0.933 54.876 54.000 -0.096 0.000 0.841 108 D CB 0.004 40.715 40.800 -0.148 0.000 0.953 108 D HN 0.461 nan 8.370 nan 0.000 0.478 109 Q N -0.693 119.039 119.800 -0.113 0.000 2.424 109 Q HA 0.155 4.496 4.340 0.001 0.000 0.204 109 Q C 1.355 177.333 176.000 -0.037 0.000 0.933 109 Q CA 0.711 56.464 55.803 -0.084 0.000 0.929 109 Q CB 0.776 29.474 28.738 -0.068 0.000 1.037 109 Q HN 0.350 nan 8.270 nan 0.000 0.511 110 G N 1.159 109.942 108.800 -0.027 0.000 2.141 110 G HA2 -0.301 3.660 3.960 0.001 0.000 0.242 110 G HA3 -0.301 3.660 3.960 0.001 0.000 0.242 110 G C 0.730 175.629 174.900 -0.002 0.000 0.982 110 G CA 0.545 45.636 45.100 -0.015 0.000 0.662 110 G HN 0.428 nan 8.290 nan 0.000 0.527 111 E N -0.409 119.795 120.200 0.007 0.000 2.208 111 E HA 0.157 4.507 4.350 0.001 0.000 0.193 111 E C 1.626 178.235 176.600 0.015 0.000 0.988 111 E CA 1.204 57.614 56.400 0.017 0.000 0.828 111 E CB 0.124 29.845 29.700 0.034 0.000 0.763 111 E HN 0.901 nan 8.360 nan 0.000 0.478 112 I N -2.756 117.822 120.570 0.013 0.000 3.239 112 I HA 0.402 4.573 4.170 0.001 0.000 0.314 112 I C -0.128 175.992 176.117 0.006 0.000 1.126 112 I CA -1.300 60.007 61.300 0.012 0.000 0.973 112 I CB 1.997 40.007 38.000 0.017 0.000 1.252 112 I HN -0.241 nan 8.210 nan 0.000 0.463 113 S N 1.279 116.983 115.700 0.006 0.000 2.687 113 S HA 0.655 5.125 4.470 0.001 0.000 0.283 113 S C 1.016 175.618 174.600 0.003 0.000 1.170 113 S CA -0.162 58.040 58.200 0.003 0.000 1.008 113 S CB 1.641 64.844 63.200 0.004 0.000 1.026 113 S HN 1.004 nan 8.310 nan 0.000 0.541 114 A N 1.665 124.485 122.820 -0.000 0.000 1.908 114 A HA 0.080 4.401 4.320 0.001 0.000 0.218 114 A C 2.134 179.723 177.584 0.009 0.000 1.181 114 A CA 1.904 53.941 52.037 -0.000 0.000 0.627 114 A CB -1.804 17.194 19.000 -0.004 0.000 0.818 114 A HN 1.180 nan 8.150 nan 0.000 0.445 115 G N -0.629 108.177 108.800 0.010 0.000 2.422 115 G HA2 -0.186 3.775 3.960 0.001 0.000 0.218 115 G HA3 -0.186 3.775 3.960 0.001 0.000 0.218 115 G C 1.149 176.057 174.900 0.014 0.000 1.140 115 G CA 1.158 46.266 45.100 0.014 0.000 0.775 115 G HN 0.461 nan 8.290 nan 0.000 0.545 116 D N 1.032 121.439 120.400 0.012 0.000 2.097 116 D HA 0.001 4.642 4.640 0.001 0.000 0.197 116 D C 2.864 179.173 176.300 0.016 0.000 0.984 116 D CA 1.192 55.200 54.000 0.013 0.000 0.826 116 D CB -0.496 40.312 40.800 0.012 0.000 0.973 116 D HN 0.265 nan 8.370 nan 0.000 0.460 117 A N 1.275 124.104 122.820 0.014 0.000 1.883 117 A HA -0.117 4.204 4.320 0.001 0.000 0.217 117 A C 2.336 179.933 177.584 0.021 0.000 1.186 117 A CA 2.546 54.592 52.037 0.014 0.000 0.624 117 A CB -0.882 18.123 19.000 0.007 0.000 0.822 117 A HN 0.237 nan 8.150 nan 0.000 0.444 118 A N -0.622 122.213 122.820 0.025 0.000 1.883 118 A HA -0.069 4.251 4.320 0.001 0.000 0.217 118 A C 2.272 179.879 177.584 0.039 0.000 1.186 118 A CA 1.996 54.055 52.037 0.036 0.000 0.624 118 A CB -1.113 17.907 19.000 0.035 0.000 0.822 118 A HN 0.428 nan 8.150 nan 0.000 0.444 119 V N -0.443 119.488 119.914 0.029 0.000 2.255 119 V HA -0.265 3.855 4.120 0.001 0.000 0.247 119 V C 2.610 178.726 176.094 0.037 0.000 1.051 119 V CA 2.183 64.500 62.300 0.029 0.000 1.018 119 V CB -0.790 31.045 31.823 0.021 0.000 0.641 119 V HN 0.391 nan 8.190 nan 0.000 0.445 120 V N -1.013 118.919 119.914 0.030 0.000 2.343 120 V HA -0.326 3.794 4.120 0.001 0.000 0.247 120 V C 2.352 178.467 176.094 0.034 0.000 1.051 120 V CA 2.441 64.757 62.300 0.028 0.000 1.036 120 V CB -0.626 31.208 31.823 0.018 0.000 0.654 120 V HN 0.491 nan 8.190 nan 0.000 0.451 121 M N 0.080 119.702 119.600 0.037 0.000 2.159 121 M HA -0.137 4.344 4.480 0.001 0.000 0.263 121 M C 2.105 178.468 176.300 0.104 0.000 1.063 121 M CA 2.044 57.372 55.300 0.046 0.000 1.110 121 M CB -0.856 31.769 32.600 0.041 0.000 1.374 121 M HN 0.380 nan 8.290 nan 0.000 0.411 122 T N -1.282 113.352 114.554 0.134 0.000 2.812 122 T HA -0.085 4.265 4.350 0.001 0.000 0.264 122 T C 1.997 176.857 174.700 0.267 0.000 1.042 122 T CA 1.603 63.848 62.100 0.242 0.000 1.140 122 T CB -0.404 68.528 68.868 0.107 0.000 0.870 122 T HN 0.435 nan 8.240 nan 0.000 0.445 123 S N 0.969 116.755 115.700 0.143 0.000 2.368 123 S HA -0.051 4.420 4.470 0.001 0.000 0.225 123 S C 2.382 177.036 174.600 0.090 0.000 1.030 123 S CA 1.223 59.491 58.200 0.113 0.000 0.999 123 S CB -0.489 62.751 63.200 0.066 0.000 0.844 123 S HN 0.519 nan 8.310 nan 0.000 0.459 124 A N 0.878 123.730 122.820 0.054 0.000 1.969 124 A HA -0.053 4.268 4.320 0.001 0.000 0.218 124 A C 2.139 179.704 177.584 -0.032 0.000 1.169 124 A CA 1.190 53.227 52.037 -0.001 0.000 0.635 124 A CB -0.519 18.460 19.000 -0.034 0.000 0.810 124 A HN 0.538 nan 8.150 nan 0.000 0.445 125 Q N -0.522 119.277 119.800 -0.002 0.000 2.297 125 Q HA -0.027 4.314 4.340 0.001 0.000 0.204 125 Q C 1.933 177.840 176.000 -0.156 0.000 0.962 125 Q CA 0.580 56.305 55.803 -0.129 0.000 0.879 125 Q CB -0.248 28.372 28.738 -0.197 0.000 0.947 125 Q HN 0.622 nan 8.270 nan 0.000 0.462 126 I N 0.377 120.965 120.570 0.030 0.000 2.252 126 I HA -0.184 3.987 4.170 0.001 0.000 0.245 126 I C 1.944 178.103 176.117 0.069 0.000 1.102 126 I CA 1.260 62.607 61.300 0.078 0.000 1.385 126 I CB -1.139 36.962 38.000 0.170 0.000 1.064 126 I HN 0.141 nan 8.210 nan 0.000 0.414 127 T N 1.233 115.841 114.554 0.090 0.000 2.708 127 T HA -0.151 4.200 4.350 0.001 0.000 0.266 127 T C 2.019 176.856 174.700 0.227 0.000 1.037 127 T CA 1.203 63.419 62.100 0.193 0.000 1.146 127 T CB -0.102 68.843 68.868 0.129 0.000 0.865 127 T HN 0.115 nan 8.240 nan 0.000 0.435 128 M N 1.075 120.672 119.600 -0.004 0.000 2.082 128 M HA -0.040 4.440 4.480 0.001 0.000 0.258 128 M C 2.693 179.004 176.300 0.018 0.000 1.069 128 M CA 1.708 56.909 55.300 -0.164 0.000 1.102 128 M CB -1.624 30.695 32.600 -0.468 0.000 1.336 128 M HN 0.411 nan 8.290 nan 0.000 0.404 129 G N -0.938 107.829 108.800 -0.055 0.000 2.712 129 G HA2 -0.077 3.884 3.960 0.001 0.000 0.212 129 G HA3 -0.077 3.884 3.960 0.001 0.000 0.212 129 G C 1.534 176.378 174.900 -0.093 0.000 1.142 129 G CA 0.024 45.096 45.100 -0.047 0.000 0.789 129 G HN 0.236 nan 8.290 nan 0.000 0.535 130 M N 1.605 121.153 119.600 -0.087 0.000 2.110 130 M HA -0.082 4.398 4.480 0.001 0.000 0.257 130 M C -0.468 175.677 176.300 -0.259 0.000 1.071 130 M CA 1.777 56.990 55.300 -0.144 0.000 1.096 130 M CB -1.364 31.165 32.600 -0.119 0.000 1.300 130 M HN 0.053 nan 8.290 nan 0.000 0.411 131 P HA -0.168 nan 4.420 nan 0.000 0.216 131 P C 1.185 178.512 177.300 0.046 0.000 1.153 131 P CA 1.615 64.508 63.100 -0.346 0.000 0.858 131 P CB -0.508 30.901 31.700 -0.484 0.000 0.789 132 Y N -0.006 120.353 120.300 0.098 0.000 2.133 132 Y HA -0.027 4.523 4.550 0.001 0.000 0.287 132 Y C 2.695 178.587 175.900 -0.014 0.000 1.134 132 Y CA 0.491 58.626 58.100 0.058 0.000 1.133 132 Y CB -1.964 36.512 38.460 0.026 0.000 0.987 132 Y HN -0.100 nan 8.280 nan 0.000 0.502 133 A N -0.342 122.555 122.820 0.128 0.000 1.908 133 A HA -0.152 4.169 4.320 0.001 0.000 0.218 133 A C 2.542 180.151 177.584 0.041 0.000 1.181 133 A CA 1.936 54.005 52.037 0.053 0.000 0.627 133 A CB -1.291 17.732 19.000 0.039 0.000 0.818 133 A HN 0.303 nan 8.150 nan 0.000 0.445 134 V N -0.532 119.400 119.914 0.030 0.000 2.427 134 V HA -0.165 3.956 4.120 0.001 0.000 0.248 134 V C 2.615 178.753 176.094 0.073 0.000 1.051 134 V CA 2.704 65.022 62.300 0.030 0.000 1.048 134 V CB -0.678 31.134 31.823 -0.019 0.000 0.666 134 V HN 0.631 nan 8.190 nan 0.000 0.456 135 T N -0.527 114.104 114.554 0.128 0.000 2.821 135 T HA -0.192 4.159 4.350 0.001 0.000 0.267 135 T C 1.768 176.531 174.700 0.106 0.000 1.046 135 T CA 1.665 63.865 62.100 0.168 0.000 1.139 135 T CB -0.357 68.665 68.868 0.256 0.000 0.871 135 T HN 0.646 nan 8.240 nan 0.000 0.454 136 D N 0.912 121.344 120.400 0.052 0.000 2.117 136 D HA -0.064 4.577 4.640 0.001 0.000 0.198 136 D C 2.319 178.645 176.300 0.044 0.000 0.982 136 D CA 1.118 55.124 54.000 0.010 0.000 0.828 136 D CB 0.010 40.772 40.800 -0.065 0.000 0.967 136 D HN 0.374 nan 8.370 nan 0.000 0.464 137 A N 0.761 123.609 122.820 0.047 0.000 1.933 137 A HA -0.125 4.196 4.320 0.001 0.000 0.218 137 A C 2.432 180.060 177.584 0.074 0.000 1.175 137 A CA 1.934 54.003 52.037 0.053 0.000 0.628 137 A CB -0.656 18.370 19.000 0.044 0.000 0.814 137 A HN 0.309 nan 8.150 nan 0.000 0.444 138 V N -3.582 116.383 119.914 0.085 0.000 3.406 138 V HA 0.133 4.254 4.120 0.001 0.000 0.263 138 V C 1.917 178.095 176.094 0.140 0.000 1.172 138 V CA 1.272 63.635 62.300 0.105 0.000 1.140 138 V CB -0.143 31.732 31.823 0.087 0.000 0.784 138 V HN 0.252 nan 8.190 nan 0.000 0.467 139 L N 0.966 122.265 121.223 0.126 0.000 2.298 139 L HA 0.504 4.845 4.340 0.001 0.000 0.209 139 L C 2.634 179.612 176.870 0.180 0.000 1.084 139 L CA 1.730 56.653 54.840 0.139 0.000 0.816 139 L CB -0.674 41.468 42.059 0.138 0.000 0.967 139 L HN 0.252 nan 8.230 nan 0.000 0.460 140 A N 0.836 123.738 122.820 0.137 0.000 1.881 140 A HA -0.223 4.098 4.320 0.001 0.000 0.219 140 A C 0.050 177.708 177.584 0.124 0.000 1.215 140 A CA 2.490 54.597 52.037 0.116 0.000 0.648 140 A CB -2.236 16.811 19.000 0.078 0.000 0.832 140 A HN 0.393 nan 8.150 nan 0.000 0.455 141 P HA -0.194 nan 4.420 nan 0.000 0.216 141 P C 1.024 178.334 177.300 0.015 0.000 1.154 141 P CA 1.653 64.781 63.100 0.048 0.000 0.865 141 P CB -0.378 31.332 31.700 0.016 0.000 0.789 142 H N -1.755 117.348 119.070 0.056 0.000 2.559 142 H HA 0.013 4.570 4.556 0.001 0.000 0.273 142 H C 0.565 175.935 175.328 0.070 0.000 1.000 142 H CA 0.307 56.390 56.048 0.059 0.000 1.195 142 H CB -0.086 29.711 29.762 0.059 0.000 1.368 142 H HN 0.122 nan 8.280 nan 0.000 0.592 143 I N 1.737 122.411 120.570 0.174 0.000 2.352 143 I HA 0.117 4.288 4.170 0.001 0.000 0.290 143 I C 1.292 177.479 176.117 0.116 0.000 1.036 143 I CA 0.077 61.465 61.300 0.145 0.000 1.336 143 I CB 0.881 38.966 38.000 0.141 0.000 1.407 143 I HN 0.050 nan 8.210 nan 0.000 0.497 144 G N 4.609 113.485 108.800 0.127 0.000 2.695 144 G HA2 0.595 4.555 3.960 0.001 0.000 0.213 144 G HA3 0.595 4.555 3.960 0.001 0.000 0.213 144 G C 0.205 175.184 174.900 0.131 0.000 1.406 144 G CA -0.443 44.729 45.100 0.120 0.000 1.049 144 G HN 0.683 nan 8.290 nan 0.000 0.573 145 G N -1.202 107.683 108.800 0.142 0.000 2.599 145 G HA2 0.458 4.418 3.960 0.001 0.000 0.264 145 G HA3 0.458 4.418 3.960 0.001 0.000 0.264 145 G C -0.226 174.785 174.900 0.185 0.000 1.200 145 G CA -0.414 44.772 45.100 0.142 0.000 0.896 145 G HN 0.548 nan 8.290 nan 0.000 0.536 146 E N -0.484 119.804 120.200 0.146 0.000 2.392 146 E HA 0.272 4.622 4.350 0.001 0.000 0.264 146 E C 1.139 177.816 176.600 0.129 0.000 1.024 146 E CA 0.155 56.623 56.400 0.113 0.000 0.903 146 E CB 1.287 31.046 29.700 0.098 0.000 0.963 146 E HN 0.445 nan 8.360 nan 0.000 0.432 147 A N 3.115 125.943 122.820 0.014 0.000 1.903 147 A HA 0.290 4.611 4.320 0.001 0.000 0.213 147 A C 1.001 178.606 177.584 0.035 0.000 1.185 147 A CA 1.284 53.290 52.037 -0.051 0.000 0.628 147 A CB -0.143 18.706 19.000 -0.251 0.000 0.830 147 A HN 0.786 nan 8.150 nan 0.000 0.446 148 G N -2.351 106.457 108.800 0.013 0.000 2.346 148 G HA2 0.327 4.288 3.960 0.001 0.000 0.294 148 G HA3 0.327 4.288 3.960 0.001 0.000 0.294 148 G C -0.044 174.854 174.900 -0.002 0.000 1.294 148 G CA -0.292 44.820 45.100 0.019 0.000 0.962 148 G HN 0.759 nan 8.290 nan 0.000 0.508 155 P HA 0.408 nan 4.420 nan 0.000 0.275 155 P C 0.172 177.449 177.300 -0.038 0.000 1.228 155 P CA -0.289 62.781 63.100 -0.049 0.000 0.786 155 P CB 0.902 32.569 31.700 -0.054 0.000 0.927 156 A N 2.237 125.038 122.820 -0.032 0.000 2.066 156 A HA 0.074 4.394 4.320 0.001 0.000 0.218 156 A C 0.762 178.330 177.584 -0.027 0.000 1.157 156 A CA 0.968 52.992 52.037 -0.022 0.000 0.670 156 A CB -0.475 18.520 19.000 -0.009 0.000 0.804 156 A HN 0.530 nan 8.150 nan 0.000 0.453 157 L N -1.467 119.735 121.223 -0.034 0.000 2.543 157 L HA 0.492 4.833 4.340 0.001 0.000 0.265 157 L C -1.275 175.563 176.870 -0.054 0.000 0.945 157 L CA 0.087 54.900 54.840 -0.044 0.000 0.869 157 L CB 2.071 44.105 42.059 -0.041 0.000 1.294 157 L HN -0.086 nan 8.230 nan 0.000 0.405 158 T N 6.033 120.547 114.554 -0.068 0.000 2.772 158 T HA 0.500 4.851 4.350 0.001 0.000 0.288 158 T C -0.595 174.033 174.700 -0.120 0.000 0.994 158 T CA -0.147 61.905 62.100 -0.080 0.000 0.951 158 T CB 0.740 69.563 68.868 -0.074 0.000 0.933 158 T HN 0.524 nan 8.240 nan 0.000 0.447 159 L N 5.495 126.626 121.223 -0.153 0.000 2.277 159 L HA 0.549 4.890 4.340 0.001 0.000 0.284 159 L C -0.752 175.889 176.870 -0.382 0.000 1.028 159 L CA -0.705 53.944 54.840 -0.318 0.000 0.835 159 L CB 0.442 42.297 42.059 -0.340 0.000 1.215 159 L HN 0.620 nan 8.230 nan 0.000 0.425 160 I N 4.576 124.961 120.570 -0.308 0.000 2.304 160 I HA 0.245 4.416 4.170 0.001 0.000 0.291 160 I C -0.581 175.406 176.117 -0.218 0.000 1.018 160 I CA -0.211 61.003 61.300 -0.144 0.000 1.260 160 I CB 0.763 38.780 38.000 0.029 0.000 1.390 160 I HN 0.361 nan 8.210 nan 0.000 0.475 161 F N 3.755 123.615 119.950 -0.150 0.000 2.458 161 F HA 0.272 4.800 4.527 0.001 0.000 0.330 161 F C 0.671 176.486 175.800 0.026 0.000 1.082 161 F CA -0.777 57.122 58.000 -0.167 0.000 0.995 161 F CB 0.929 39.764 39.000 -0.275 0.000 1.170 161 F HN 0.364 nan 8.300 nan 0.000 0.478 162 D N 4.006 124.528 120.400 0.202 0.000 2.441 162 D HA 0.320 4.960 4.640 0.001 0.000 0.221 162 D C -0.084 176.342 176.300 0.211 0.000 1.156 162 D CA 0.192 54.338 54.000 0.243 0.000 0.896 162 D CB 0.050 40.967 40.800 0.195 0.000 1.028 162 D HN 0.588 nan 8.370 nan 0.000 0.509 163 R N 1.089 121.703 120.500 0.191 0.000 3.976 163 R HA -0.179 4.161 4.340 0.001 0.000 0.448 163 R C -0.516 175.759 176.300 -0.041 0.000 0.289 163 R CA 0.024 56.148 56.100 0.040 0.000 1.411 163 R CB -0.566 29.656 30.300 -0.130 0.000 1.199 163 R HN 0.632 nan 8.270 nan 0.000 0.493 164 H N 1.719 120.643 119.070 -0.243 0.000 2.679 164 H HA 0.276 4.832 4.556 0.001 0.000 0.367 164 H C -1.975 173.113 175.328 -0.400 0.000 1.162 164 H CA -2.214 53.619 56.048 -0.359 0.000 1.181 164 H CB 2.243 31.765 29.762 -0.399 0.000 1.693 164 H HN 0.207 nan 8.280 nan 0.000 0.538 165 P HA -0.177 nan 4.420 nan 0.000 0.217 165 P C 1.634 178.959 177.300 0.043 0.000 1.148 165 P CA 1.857 64.838 63.100 -0.198 0.000 0.834 165 P CB -0.167 31.366 31.700 -0.279 0.000 0.783 166 I N -4.336 116.384 120.570 0.251 0.000 2.850 166 I HA -0.096 4.075 4.170 0.001 0.000 0.266 166 I C 1.908 178.104 176.117 0.132 0.000 1.257 166 I CA 1.313 62.711 61.300 0.164 0.000 1.465 166 I CB -0.943 37.118 38.000 0.101 0.000 1.091 166 I HN -0.178 nan 8.210 nan 0.000 0.467 167 A N 1.488 124.414 122.820 0.178 0.000 1.929 167 A HA 0.205 4.526 4.320 0.001 0.000 0.216 167 A C 2.504 180.279 177.584 0.319 0.000 1.176 167 A CA 1.478 53.703 52.037 0.314 0.000 0.628 167 A CB -0.576 18.637 19.000 0.354 0.000 0.816 167 A HN 0.561 nan 8.150 nan 0.000 0.444 168 A N -1.104 121.845 122.820 0.215 0.000 2.044 168 A HA 0.372 4.693 4.320 0.001 0.000 0.213 168 A C 1.891 179.406 177.584 -0.115 0.000 1.169 168 A CA 0.644 52.734 52.037 0.088 0.000 0.724 168 A CB -0.205 18.890 19.000 0.158 0.000 0.840 168 A HN 0.389 nan 8.150 nan 0.000 0.463 169 L N -1.315 119.877 121.223 -0.051 0.000 2.477 169 L HA 0.172 4.513 4.340 0.001 0.000 0.220 169 L C 1.887 178.787 176.870 0.051 0.000 1.106 169 L CA 0.327 55.115 54.840 -0.087 0.000 0.851 169 L CB 0.407 42.478 42.059 0.019 0.000 0.994 169 L HN 0.474 nan 8.230 nan 0.000 0.462 170 L N -2.455 118.799 121.223 0.052 0.000 2.769 170 L HA 0.118 4.459 4.340 0.001 0.000 0.175 170 L C 2.133 179.006 176.870 0.005 0.000 1.099 170 L CA 1.006 55.876 54.840 0.050 0.000 0.876 170 L CB -0.364 41.697 42.059 0.004 0.000 1.498 170 L HN -0.016 nan 8.230 nan 0.000 0.499 171 C N 0.055 119.311 119.300 -0.072 0.000 2.413 171 C HA -0.154 4.307 4.460 0.001 0.000 0.278 171 C C 2.526 177.411 174.990 -0.175 0.000 1.224 171 C CA 1.192 60.060 59.018 -0.251 0.000 1.732 171 C CB -1.315 26.106 27.740 -0.532 0.000 2.050 171 C HN 0.626 nan 8.230 nan 0.000 0.463 172 Y N 1.498 121.796 120.300 -0.003 0.000 2.145 172 Y HA -0.077 4.474 4.550 0.001 0.000 0.286 172 Y C 0.099 176.008 175.900 0.014 0.000 1.145 172 Y CA 1.919 60.030 58.100 0.017 0.000 1.148 172 Y CB -2.089 36.376 38.460 0.008 0.000 0.981 172 Y HN 0.303 nan 8.280 nan 0.000 0.507 173 P HA -0.209 nan 4.420 nan 0.000 0.215 173 P C 1.408 178.798 177.300 0.150 0.000 1.153 173 P CA 2.358 65.565 63.100 0.180 0.000 0.853 173 P CB -0.168 31.701 31.700 0.281 0.000 0.788 174 A N 0.052 122.926 122.820 0.090 0.000 1.902 174 A HA -0.126 4.194 4.320 0.001 0.000 0.217 174 A C 2.352 179.967 177.584 0.051 0.000 1.181 174 A CA 2.205 54.282 52.037 0.067 0.000 0.623 174 A CB -1.630 17.357 19.000 -0.023 0.000 0.818 174 A HN 0.195 nan 8.150 nan 0.000 0.443 175 A N -0.476 122.321 122.820 -0.039 0.000 1.902 175 A HA -0.169 4.152 4.320 0.001 0.000 0.217 175 A C 2.197 179.761 177.584 -0.034 0.000 1.181 175 A CA 1.539 53.532 52.037 -0.075 0.000 0.623 175 A CB -0.444 18.460 19.000 -0.158 0.000 0.818 175 A HN 0.390 nan 8.150 nan 0.000 0.443 176 R N -1.588 118.924 120.500 0.019 0.000 2.115 176 R HA -0.130 4.210 4.340 0.001 0.000 0.230 176 R C 1.999 178.309 176.300 0.017 0.000 1.111 176 R CA 1.558 57.670 56.100 0.019 0.000 0.976 176 R CB -1.133 29.198 30.300 0.052 0.000 0.870 176 R HN 0.784 nan 8.270 nan 0.000 0.445 177 Y N 1.553 121.832 120.300 -0.034 0.000 2.181 177 Y HA -0.139 4.412 4.550 0.001 0.000 0.288 177 Y C 1.952 177.805 175.900 -0.078 0.000 1.146 177 Y CA 1.422 59.489 58.100 -0.055 0.000 1.164 177 Y CB -0.500 37.915 38.460 -0.074 0.000 0.982 177 Y HN -0.079 nan 8.280 nan 0.000 0.515 178 L N -0.039 120.957 121.223 -0.377 0.000 2.456 178 L HA -0.161 4.179 4.340 0.001 0.000 0.224 178 L C 1.685 178.385 176.870 -0.284 0.000 1.148 178 L CA 0.573 55.167 54.840 -0.411 0.000 0.825 178 L CB -0.366 41.567 42.059 -0.209 0.000 0.937 178 L HN 0.352 nan 8.230 nan 0.000 0.450 179 M N -1.008 118.472 119.600 -0.201 0.000 2.428 179 M HA 0.231 4.711 4.480 0.001 0.000 0.239 179 M C 1.539 177.759 176.300 -0.133 0.000 1.121 179 M CA 0.634 55.853 55.300 -0.135 0.000 1.019 179 M CB -0.106 32.445 32.600 -0.082 0.000 1.485 179 M HN 0.328 nan 8.290 nan 0.000 0.484 180 G N 1.012 109.701 108.800 -0.185 0.000 2.162 180 G HA2 -0.275 3.686 3.960 0.001 0.000 0.260 180 G HA3 -0.275 3.686 3.960 0.001 0.000 0.260 180 G C 0.807 175.671 174.900 -0.060 0.000 0.976 180 G CA 0.794 45.812 45.100 -0.137 0.000 0.655 180 G HN 0.566 nan 8.290 nan 0.000 0.533 181 S N -1.398 114.279 115.700 -0.039 0.000 2.577 181 S HA 0.686 5.157 4.470 0.001 0.000 0.219 181 S C 0.474 175.094 174.600 0.033 0.000 0.962 181 S CA 0.731 58.928 58.200 -0.005 0.000 0.921 181 S CB 0.406 63.597 63.200 -0.014 0.000 0.789 181 S HN 0.804 nan 8.310 nan 0.000 0.497 182 M N 2.207 121.847 119.600 0.067 0.000 2.413 182 M HA 0.325 4.806 4.480 0.001 0.000 0.287 182 M C -1.137 175.266 176.300 0.171 0.000 1.186 182 M CA -0.299 55.069 55.300 0.113 0.000 0.927 182 M CB 2.236 34.925 32.600 0.148 0.000 1.715 182 M HN 0.257 nan 8.290 nan 0.000 0.478 183 T N 0.563 115.186 114.554 0.115 0.000 2.910 183 T HA 0.461 4.812 4.350 0.001 0.000 0.293 183 T C -2.047 172.674 174.700 0.035 0.000 1.015 183 T CA -1.361 60.801 62.100 0.104 0.000 1.094 183 T CB 0.745 69.636 68.868 0.038 0.000 0.968 183 T HN 0.536 nan 8.240 nan 0.000 0.521 184 P HA -0.115 nan 4.420 nan 0.000 0.218 184 P C 1.155 178.353 177.300 -0.170 0.000 1.149 184 P CA 1.101 64.003 63.100 -0.331 0.000 0.817 184 P CB 0.147 31.512 31.700 -0.559 0.000 0.785 185 Q N 0.377 120.088 119.800 -0.149 0.000 2.124 185 Q HA -0.054 4.287 4.340 0.001 0.000 0.202 185 Q C 2.481 178.462 176.000 -0.031 0.000 0.977 185 Q CA 1.994 57.763 55.803 -0.056 0.000 0.850 185 Q CB -1.352 27.419 28.738 0.056 0.000 0.901 185 Q HN 0.225 nan 8.270 nan 0.000 0.429 186 A N 0.133 122.909 122.820 -0.073 0.000 1.902 186 A HA -0.139 4.181 4.320 0.001 0.000 0.217 186 A C 2.316 179.779 177.584 -0.203 0.000 1.181 186 A CA 1.431 53.353 52.037 -0.191 0.000 0.623 186 A CB -0.791 18.115 19.000 -0.157 0.000 0.818 186 A HN 0.225 nan 8.150 nan 0.000 0.443 187 V N 0.198 120.109 119.914 -0.006 0.000 2.287 187 V HA -0.264 3.856 4.120 0.001 0.000 0.248 187 V C 2.516 178.663 176.094 0.089 0.000 1.053 187 V CA 1.992 64.376 62.300 0.140 0.000 1.027 187 V CB -0.760 31.175 31.823 0.186 0.000 0.646 187 V HN 0.575 nan 8.190 nan 0.000 0.447 188 L N -0.150 121.075 121.223 0.003 0.000 2.201 188 L HA -0.085 4.255 4.340 0.001 0.000 0.212 188 L C 2.655 179.521 176.870 -0.007 0.000 1.105 188 L CA 1.156 55.961 54.840 -0.059 0.000 0.775 188 L CB -0.718 41.296 42.059 -0.075 0.000 0.913 188 L HN 0.367 nan 8.230 nan 0.000 0.440 189 A N 0.053 122.848 122.820 -0.041 0.000 1.898 189 A HA -0.174 4.146 4.320 0.001 0.000 0.216 189 A C 1.964 179.538 177.584 -0.018 0.000 1.181 189 A CA 1.239 53.232 52.037 -0.073 0.000 0.620 189 A CB -0.606 18.290 19.000 -0.173 0.000 0.819 189 A HN 0.253 nan 8.150 nan 0.000 0.442 190 F N 0.106 120.075 119.950 0.033 0.000 2.134 190 F HA -0.136 4.392 4.527 0.001 0.000 0.299 190 F C 2.494 178.305 175.800 0.018 0.000 1.097 190 F CA 1.094 59.114 58.000 0.034 0.000 1.264 190 F CB -1.019 38.010 39.000 0.047 0.000 1.001 190 F HN 0.019 nan 8.300 nan 0.000 0.479 191 V N 0.025 120.043 119.914 0.173 0.000 2.392 191 V HA -0.313 3.808 4.120 0.001 0.000 0.249 191 V C 2.583 178.705 176.094 0.046 0.000 1.059 191 V CA 1.697 64.034 62.300 0.061 0.000 1.051 191 V CB -1.435 30.357 31.823 -0.053 0.000 0.658 191 V HN 0.363 nan 8.190 nan 0.000 0.455 192 A N -0.412 122.436 122.820 0.047 0.000 2.019 192 A HA -0.082 4.238 4.320 0.001 0.000 0.219 192 A C 2.037 179.654 177.584 0.055 0.000 1.164 192 A CA 1.435 53.497 52.037 0.042 0.000 0.644 192 A CB -0.422 18.600 19.000 0.036 0.000 0.805 192 A HN 0.554 nan 8.150 nan 0.000 0.449 193 L N -0.157 121.118 121.223 0.086 0.000 2.591 193 L HA 0.211 4.552 4.340 0.001 0.000 0.228 193 L C 0.037 176.955 176.870 0.080 0.000 1.133 193 L CA -0.358 54.537 54.840 0.092 0.000 0.880 193 L CB -0.283 41.861 42.059 0.141 0.000 1.033 193 L HN 0.257 nan 8.230 nan 0.000 0.450 194 I N 2.951 123.564 120.570 0.072 0.000 2.662 194 I HA 0.001 4.172 4.170 0.001 0.000 0.285 194 I C -1.615 174.526 176.117 0.041 0.000 1.161 194 I CA -1.492 59.842 61.300 0.056 0.000 1.415 194 I CB 0.200 38.231 38.000 0.050 0.000 1.385 194 I HN -0.105 nan 8.210 nan 0.000 0.552 195 P HA 0.128 nan 4.420 nan 0.000 0.269 195 P C -2.491 174.824 177.300 0.026 0.000 1.215 195 P CA -1.253 61.859 63.100 0.020 0.000 0.780 195 P CB -0.426 31.272 31.700 -0.002 0.000 0.898 196 P HA 0.023 nan 4.420 nan 0.000 0.266 196 P C -0.210 177.109 177.300 0.032 0.000 1.193 196 P CA 0.554 63.671 63.100 0.028 0.000 0.770 196 P CB -0.155 31.561 31.700 0.027 0.000 0.836 197 T N 4.064 118.635 114.554 0.029 0.000 2.727 197 T HA 0.261 4.612 4.350 0.001 0.000 0.295 197 T C 0.595 175.321 174.700 0.043 0.000 0.915 197 T CA -0.215 61.902 62.100 0.028 0.000 1.066 197 T CB -0.434 68.431 68.868 -0.005 0.000 0.891 197 T HN 0.150 nan 8.240 nan 0.000 0.516 198 L N 4.845 126.107 121.223 0.065 0.000 2.475 198 L HA 0.385 4.726 4.340 0.001 0.000 0.253 198 L C -1.867 175.068 176.870 0.109 0.000 1.198 198 L CA -2.418 52.473 54.840 0.086 0.000 0.814 198 L CB -0.179 41.942 42.059 0.103 0.000 1.134 198 L HN 0.315 nan 8.230 nan 0.000 0.478 199 P HA 0.101 nan 4.420 nan 0.000 0.272 199 P C 0.307 177.724 177.300 0.194 0.000 1.223 199 P CA 0.174 63.368 63.100 0.157 0.000 0.784 199 P CB 0.557 32.338 31.700 0.136 0.000 0.923 200 G N 0.783 109.736 108.800 0.255 0.000 2.246 200 G HA2 -0.208 3.752 3.960 0.001 0.000 0.273 200 G HA3 -0.208 3.752 3.960 0.001 0.000 0.273 200 G C 0.003 175.098 174.900 0.324 0.000 1.055 200 G CA 0.024 45.277 45.100 0.257 0.000 0.851 200 G HN 0.571 nan 8.290 nan 0.000 0.500 201 T N 1.773 116.535 114.554 0.347 0.000 3.151 201 T HA 0.300 4.651 4.350 0.001 0.000 0.332 201 T C 0.365 175.272 174.700 0.345 0.000 1.245 201 T CA -0.451 61.824 62.100 0.292 0.000 1.019 201 T CB 0.064 68.982 68.868 0.083 0.000 1.109 201 T HN 0.397 nan 8.240 nan 0.000 0.621 202 N N 3.396 122.367 118.700 0.451 0.000 2.414 202 N HA 0.331 5.071 4.740 0.001 0.000 0.256 202 N C -0.698 175.087 175.510 0.457 0.000 1.029 202 N CA -0.299 53.052 53.050 0.503 0.000 0.948 202 N CB 1.831 40.544 38.487 0.376 0.000 1.102 202 N HN 0.548 nan 8.380 nan 0.000 0.496 203 I N 2.276 123.078 120.570 0.387 0.000 2.389 203 I HA 0.247 4.417 4.170 0.001 0.000 0.288 203 I C -0.882 175.426 176.117 0.318 0.000 0.999 203 I CA -0.819 60.653 61.300 0.286 0.000 1.129 203 I CB 1.102 39.145 38.000 0.072 0.000 1.288 203 I HN 0.042 nan 8.210 nan 0.000 0.444 204 V N 8.237 128.328 119.914 0.294 0.000 2.406 204 V HA 0.367 4.488 4.120 0.001 0.000 0.272 204 V C 0.160 176.375 176.094 0.202 0.000 1.043 204 V CA -0.363 62.091 62.300 0.258 0.000 0.915 204 V CB 1.099 33.041 31.823 0.198 0.000 0.988 204 V HN 0.562 nan 8.190 nan 0.000 0.466 205 L N 4.020 125.349 121.223 0.177 0.000 2.334 205 L HA 0.768 5.108 4.340 0.001 0.000 0.273 205 L C 0.727 177.691 176.870 0.157 0.000 1.013 205 L CA -0.510 54.409 54.840 0.132 0.000 0.816 205 L CB 1.919 44.054 42.059 0.128 0.000 1.278 205 L HN 0.725 nan 8.230 nan 0.000 0.431 206 G N 0.926 109.825 108.800 0.164 0.000 2.389 206 G HA2 0.655 4.616 3.960 0.001 0.000 0.317 206 G HA3 0.655 4.616 3.960 0.001 0.000 0.317 206 G C -0.918 174.074 174.900 0.153 0.000 1.137 206 G CA -0.326 44.956 45.100 0.304 0.000 0.870 206 G HN 0.714 nan 8.290 nan 0.000 0.496 207 A N 0.653 123.582 122.820 0.181 0.000 2.342 207 A HA 0.839 5.159 4.320 0.001 0.000 0.323 207 A C -1.103 176.534 177.584 0.089 0.000 1.125 207 A CA -0.587 51.506 52.037 0.094 0.000 0.785 207 A CB 1.711 20.751 19.000 0.068 0.000 1.221 207 A HN 1.356 nan 8.150 nan 0.000 0.463 208 L N 2.915 124.159 121.223 0.036 0.000 2.787 208 L HA 0.481 4.821 4.340 0.001 0.000 0.260 208 L C -2.806 174.085 176.870 0.034 0.000 0.921 208 L CA -0.729 54.120 54.840 0.015 0.000 0.984 208 L CB 1.838 43.846 42.059 -0.084 0.000 1.519 208 L HN 0.506 nan 8.230 nan 0.000 0.452 209 P HA 0.118 nan 4.420 nan 0.000 0.265 209 P C 0.408 177.756 177.300 0.079 0.000 1.187 209 P CA 0.071 63.203 63.100 0.053 0.000 0.766 209 P CB 0.677 32.401 31.700 0.040 0.000 0.820 210 E N 1.433 121.679 120.200 0.077 0.000 2.085 210 E HA -0.277 4.073 4.350 0.001 0.000 0.194 210 E C 0.806 177.450 176.600 0.073 0.000 0.994 210 E CA 1.608 58.059 56.400 0.085 0.000 0.801 210 E CB -0.049 29.675 29.700 0.040 0.000 0.743 210 E HN 0.406 nan 8.360 nan 0.000 0.453 211 D N -0.175 120.255 120.400 0.049 0.000 2.117 211 D HA -0.135 4.505 4.640 0.001 0.000 0.197 211 D C 2.008 178.340 176.300 0.052 0.000 0.987 211 D CA 0.681 54.704 54.000 0.038 0.000 0.829 211 D CB -0.137 40.679 40.800 0.026 0.000 0.961 211 D HN 0.084 nan 8.370 nan 0.000 0.460 212 R N -0.206 120.331 120.500 0.062 0.000 2.073 212 R HA -0.109 4.231 4.340 0.001 0.000 0.234 212 R C 2.186 178.543 176.300 0.096 0.000 1.134 212 R CA 0.999 57.136 56.100 0.061 0.000 0.952 212 R CB -0.815 29.514 30.300 0.048 0.000 0.850 212 R HN 0.503 nan 8.270 nan 0.000 0.433 213 H N 0.213 119.276 119.070 -0.011 0.000 2.290 213 H HA -0.079 4.478 4.556 0.001 0.000 0.298 213 H C 2.230 177.536 175.328 -0.035 0.000 1.087 213 H CA 1.692 57.719 56.048 -0.034 0.000 1.291 213 H CB 0.021 29.756 29.762 -0.045 0.000 1.369 213 H HN 0.083 nan 8.280 nan 0.000 0.492 214 I N 0.491 121.110 120.570 0.081 0.000 2.208 214 I HA -0.294 3.877 4.170 0.001 0.000 0.245 214 I C 2.378 178.510 176.117 0.026 0.000 1.097 214 I CA 1.365 62.661 61.300 -0.006 0.000 1.363 214 I CB -0.324 37.667 38.000 -0.014 0.000 1.051 214 I HN 0.461 nan 8.210 nan 0.000 0.413 215 D N 0.625 121.051 120.400 0.043 0.000 2.097 215 D HA -0.210 4.431 4.640 0.001 0.000 0.195 215 D C 2.322 178.647 176.300 0.042 0.000 0.989 215 D CA 1.371 55.393 54.000 0.036 0.000 0.827 215 D CB 0.062 40.884 40.800 0.036 0.000 0.966 215 D HN 0.230 nan 8.370 nan 0.000 0.456 216 R N -0.073 120.463 120.500 0.060 0.000 2.090 216 R HA -0.088 4.253 4.340 0.001 0.000 0.228 216 R C 2.421 178.760 176.300 0.064 0.000 1.110 216 R CA 0.394 56.527 56.100 0.055 0.000 0.973 216 R CB -0.176 30.150 30.300 0.042 0.000 0.869 216 R HN 0.103 nan 8.270 nan 0.000 0.440 217 L N 0.432 121.709 121.223 0.089 0.000 2.093 217 L HA -0.002 4.339 4.340 0.001 0.000 0.208 217 L C 2.120 179.016 176.870 0.043 0.000 1.085 217 L CA 1.968 56.852 54.840 0.072 0.000 0.755 217 L CB -0.516 41.557 42.059 0.023 0.000 0.904 217 L HN 0.163 nan 8.230 nan 0.000 0.435 218 A N 0.318 123.154 122.820 0.027 0.000 1.933 218 A HA -0.231 4.089 4.320 0.001 0.000 0.218 218 A C 2.102 179.697 177.584 0.019 0.000 1.175 218 A CA 1.881 53.928 52.037 0.016 0.000 0.628 218 A CB -0.645 18.361 19.000 0.012 0.000 0.814 218 A HN 0.660 nan 8.150 nan 0.000 0.444 219 K N -0.308 120.108 120.400 0.026 0.000 2.437 219 K HA 0.087 4.407 4.320 0.001 0.000 0.198 219 K C 0.446 177.065 176.600 0.031 0.000 1.024 219 K CA 0.214 56.516 56.287 0.025 0.000 1.148 219 K CB -0.007 32.507 32.500 0.024 0.000 0.860 219 K HN 0.529 nan 8.250 nan 0.000 0.515 220 R N 0.472 120.996 120.500 0.040 0.000 2.638 220 R HA 0.206 4.547 4.340 0.001 0.000 0.269 220 R C -0.962 175.376 176.300 0.062 0.000 1.393 220 R CA -0.661 55.470 56.100 0.052 0.000 1.531 220 R CB 0.318 30.655 30.300 0.062 0.000 1.327 220 R HN -0.071 nan 8.270 nan 0.000 0.709 221 Q N 1.739 121.560 119.800 0.034 0.000 2.354 221 Q HA 0.269 4.610 4.340 0.001 0.000 0.244 221 Q C -0.270 175.736 176.000 0.009 0.000 0.969 221 Q CA 0.052 55.861 55.803 0.010 0.000 0.885 221 Q CB 1.530 30.252 28.738 -0.027 0.000 1.241 221 Q HN 0.385 nan 8.270 nan 0.000 0.461 222 R N 1.620 122.110 120.500 -0.017 0.000 2.643 222 R HA 0.400 4.740 4.340 0.001 0.000 0.272 222 R C -2.176 174.112 176.300 -0.020 0.000 0.995 222 R CA -2.003 54.100 56.100 0.006 0.000 1.032 222 R CB 0.242 30.563 30.300 0.034 0.000 1.126 222 R HN 0.325 nan 8.270 nan 0.000 0.505 223 P HA -0.059 nan 4.420 nan 0.000 0.255 223 P C 0.503 177.802 177.300 -0.002 0.000 1.173 223 P CA 1.094 64.200 63.100 0.009 0.000 0.780 223 P CB 0.095 31.816 31.700 0.034 0.000 0.758 224 G N 1.941 110.724 108.800 -0.028 0.000 2.175 224 G HA2 -0.256 3.704 3.960 0.001 0.000 0.244 224 G HA3 -0.256 3.704 3.960 0.001 0.000 0.244 224 G C 0.174 175.021 174.900 -0.089 0.000 0.982 224 G CA -0.073 45.011 45.100 -0.028 0.000 0.641 224 G HN 0.607 nan 8.290 nan 0.000 0.527 225 E N 0.316 120.388 120.200 -0.213 0.000 2.373 225 E HA 0.591 4.942 4.350 0.001 0.000 0.263 225 E C 0.302 176.616 176.600 -0.477 0.000 1.073 225 E CA -0.575 55.465 56.400 -0.600 0.000 0.894 225 E CB 0.429 29.786 29.700 -0.570 0.000 1.008 225 E HN 0.399 nan 8.360 nan 0.000 0.420 226 R N 2.413 122.522 120.500 -0.652 0.000 2.599 226 R HA 0.272 4.612 4.340 0.001 0.000 0.295 226 R C -0.947 175.271 176.300 -0.137 0.000 0.963 226 R CA -0.993 54.981 56.100 -0.210 0.000 0.883 226 R CB 1.189 31.500 30.300 0.017 0.000 1.171 226 R HN 0.386 nan 8.270 nan 0.000 0.450 227 L N 3.424 124.618 121.223 -0.048 0.000 2.505 227 L HA 0.089 4.429 4.340 0.001 0.000 0.279 227 L C -0.602 176.300 176.870 0.052 0.000 1.211 227 L CA 0.567 55.406 54.840 -0.001 0.000 1.059 227 L CB -0.345 41.711 42.059 -0.006 0.000 1.340 227 L HN 0.458 nan 8.230 nan 0.000 0.447 228 D N 3.818 124.284 120.400 0.110 0.000 2.373 228 D HA 0.137 4.777 4.640 0.001 0.000 0.227 228 D C 0.964 177.303 176.300 0.065 0.000 1.091 228 D CA -0.282 53.791 54.000 0.122 0.000 0.840 228 D CB 1.067 41.993 40.800 0.210 0.000 1.060 228 D HN 0.509 nan 8.370 nan 0.000 0.502 229 L N 2.887 124.123 121.223 0.022 0.000 2.240 229 L HA -0.002 4.339 4.340 0.001 0.000 0.211 229 L C 2.323 179.181 176.870 -0.020 0.000 1.106 229 L CA 0.661 55.491 54.840 -0.015 0.000 0.793 229 L CB -0.249 41.798 42.059 -0.019 0.000 0.927 229 L HN 0.405 nan 8.230 nan 0.000 0.446 230 A N -0.036 122.780 122.820 -0.006 0.000 1.929 230 A HA -0.218 4.103 4.320 0.001 0.000 0.216 230 A C 2.230 179.804 177.584 -0.018 0.000 1.176 230 A CA 1.514 53.539 52.037 -0.020 0.000 0.628 230 A CB -0.334 18.652 19.000 -0.024 0.000 0.816 230 A HN 0.326 nan 8.150 nan 0.000 0.444 231 M N -0.712 118.898 119.600 0.016 0.000 2.175 231 M HA -0.008 4.473 4.480 0.001 0.000 0.264 231 M C 1.793 178.098 176.300 0.008 0.000 1.063 231 M CA 1.384 56.704 55.300 0.033 0.000 1.119 231 M CB -0.595 32.077 32.600 0.121 0.000 1.377 231 M HN 0.308 nan 8.290 nan 0.000 0.415 232 L N 0.405 121.613 121.223 -0.025 0.000 2.042 232 L HA -0.049 4.292 4.340 0.001 0.000 0.210 232 L C 2.294 179.099 176.870 -0.108 0.000 1.076 232 L CA 2.286 57.049 54.840 -0.128 0.000 0.749 232 L CB -1.269 40.656 42.059 -0.224 0.000 0.893 232 L HN 0.352 nan 8.230 nan 0.000 0.432 233 A N -0.680 122.098 122.820 -0.072 0.000 1.898 233 A HA -0.052 4.268 4.320 0.001 0.000 0.216 233 A C 2.457 180.014 177.584 -0.044 0.000 1.181 233 A CA 1.720 53.726 52.037 -0.051 0.000 0.620 233 A CB -1.173 17.800 19.000 -0.045 0.000 0.819 233 A HN 0.563 nan 8.150 nan 0.000 0.442 234 A N -0.196 122.592 122.820 -0.052 0.000 1.865 234 A HA -0.155 4.166 4.320 0.001 0.000 0.217 234 A C 2.105 179.648 177.584 -0.068 0.000 1.191 234 A CA 1.881 53.879 52.037 -0.065 0.000 0.623 234 A CB -0.672 18.285 19.000 -0.071 0.000 0.826 234 A HN 0.586 nan 8.150 nan 0.000 0.444 235 I N -0.401 120.130 120.570 -0.064 0.000 2.361 235 I HA -0.180 3.991 4.170 0.001 0.000 0.251 235 I C 2.426 178.588 176.117 0.075 0.000 1.133 235 I CA 1.364 62.627 61.300 -0.061 0.000 1.413 235 I CB -0.272 37.677 38.000 -0.084 0.000 1.073 235 I HN 0.256 nan 8.210 nan 0.000 0.424 236 R N -0.533 119.998 120.500 0.052 0.000 2.090 236 R HA -0.073 4.267 4.340 0.001 0.000 0.228 236 R C 2.460 178.805 176.300 0.075 0.000 1.110 236 R CA 1.047 57.208 56.100 0.101 0.000 0.973 236 R CB -0.380 29.965 30.300 0.075 0.000 0.869 236 R HN 0.304 nan 8.270 nan 0.000 0.440 237 R N 0.809 121.318 120.500 0.015 0.000 2.070 237 R HA -0.119 4.221 4.340 0.001 0.000 0.233 237 R C 2.054 178.338 176.300 -0.026 0.000 1.137 237 R CA 1.572 57.666 56.100 -0.009 0.000 0.945 237 R CB -0.265 30.013 30.300 -0.036 0.000 0.845 237 R HN 0.037 nan 8.270 nan 0.000 0.430 238 V N 0.428 120.299 119.914 -0.072 0.000 2.282 238 V HA -0.295 3.825 4.120 0.001 0.000 0.249 238 V C 2.067 178.056 176.094 -0.175 0.000 1.057 238 V CA 1.955 64.158 62.300 -0.161 0.000 1.032 238 V CB -0.756 30.907 31.823 -0.268 0.000 0.645 238 V HN 0.366 nan 8.190 nan 0.000 0.447 239 Y N 1.251 121.522 120.300 -0.047 0.000 2.224 239 Y HA -0.084 4.467 4.550 0.001 0.000 0.289 239 Y C 2.516 178.412 175.900 -0.008 0.000 1.146 239 Y CA 1.529 59.618 58.100 -0.019 0.000 1.182 239 Y CB -1.027 37.434 38.460 0.002 0.000 0.983 239 Y HN 0.270 nan 8.280 nan 0.000 0.524 240 G N -0.186 108.687 108.800 0.121 0.000 2.404 240 G HA2 -0.198 3.762 3.960 0.001 0.000 0.215 240 G HA3 -0.198 3.762 3.960 0.001 0.000 0.215 240 G C 1.643 176.562 174.900 0.031 0.000 1.174 240 G CA 0.971 46.115 45.100 0.074 0.000 0.780 240 G HN 0.338 nan 8.290 nan 0.000 0.537 241 L N -0.155 121.064 121.223 -0.008 0.000 2.046 241 L HA -0.054 4.287 4.340 0.001 0.000 0.208 241 L C 2.709 179.548 176.870 -0.052 0.000 1.077 241 L CA 0.608 55.424 54.840 -0.039 0.000 0.747 241 L CB -0.578 41.436 42.059 -0.074 0.000 0.896 241 L HN 0.237 nan 8.230 nan 0.000 0.432 242 L N 0.652 121.834 121.223 -0.068 0.000 2.013 242 L HA -0.213 4.127 4.340 0.001 0.000 0.212 242 L C 2.651 179.515 176.870 -0.011 0.000 1.073 242 L CA 2.191 56.988 54.840 -0.071 0.000 0.753 242 L CB -0.758 41.242 42.059 -0.098 0.000 0.890 242 L HN 0.155 nan 8.230 nan 0.000 0.432 243 A N -0.587 122.254 122.820 0.034 0.000 1.933 243 A HA -0.199 4.122 4.320 0.001 0.000 0.218 243 A C 2.055 179.662 177.584 0.039 0.000 1.175 243 A CA 1.792 53.853 52.037 0.042 0.000 0.628 243 A CB -0.780 18.256 19.000 0.060 0.000 0.814 243 A HN 0.637 nan 8.150 nan 0.000 0.444 244 N N -0.219 118.505 118.700 0.040 0.000 2.244 244 N HA -0.086 4.655 4.740 0.001 0.000 0.183 244 N C 1.682 177.249 175.510 0.096 0.000 1.016 244 N CA 1.784 54.872 53.050 0.063 0.000 0.866 244 N CB -0.781 37.736 38.487 0.051 0.000 0.980 244 N HN 0.490 nan 8.380 nan 0.000 0.430 245 T N 0.976 115.557 114.554 0.047 0.000 2.708 245 T HA -0.049 4.301 4.350 0.001 0.000 0.266 245 T C 2.183 176.977 174.700 0.157 0.000 1.037 245 T CA 0.930 63.074 62.100 0.073 0.000 1.146 245 T CB -0.364 68.451 68.868 -0.088 0.000 0.865 245 T HN -0.032 nan 8.240 nan 0.000 0.435 246 V N 1.992 121.951 119.914 0.074 0.000 2.332 246 V HA -0.219 3.902 4.120 0.001 0.000 0.248 246 V C 2.607 178.750 176.094 0.083 0.000 1.055 246 V CA 2.109 64.443 62.300 0.057 0.000 1.038 246 V CB -0.680 31.139 31.823 -0.006 0.000 0.651 246 V HN 0.387 nan 8.190 nan 0.000 0.450 247 R N -0.066 120.489 120.500 0.092 0.000 2.070 247 R HA -0.239 4.102 4.340 0.001 0.000 0.233 247 R C 2.331 178.716 176.300 0.142 0.000 1.137 247 R CA 2.296 58.451 56.100 0.091 0.000 0.945 247 R CB -1.075 29.275 30.300 0.084 0.000 0.845 247 R HN 0.518 nan 8.270 nan 0.000 0.430 248 Y N 1.109 121.452 120.300 0.073 0.000 2.040 248 Y HA -0.291 4.260 4.550 0.001 0.000 0.275 248 Y C 1.856 177.818 175.900 0.103 0.000 1.171 248 Y CA 2.423 60.584 58.100 0.101 0.000 1.123 248 Y CB -0.460 38.095 38.460 0.159 0.000 0.963 248 Y HN 0.128 nan 8.280 nan 0.000 0.493 249 L N -0.042 121.315 121.223 0.224 0.000 2.042 249 L HA -0.286 4.054 4.340 0.001 0.000 0.210 249 L C 2.546 179.423 176.870 0.011 0.000 1.076 249 L CA 1.843 56.749 54.840 0.111 0.000 0.749 249 L CB -0.682 41.514 42.059 0.228 0.000 0.893 249 L HN 0.357 nan 8.230 nan 0.000 0.432 250 Q N -1.236 118.578 119.800 0.025 0.000 2.297 250 Q HA -0.122 4.219 4.340 0.001 0.000 0.204 250 Q C 1.945 177.936 176.000 -0.016 0.000 0.962 250 Q CA 0.988 56.794 55.803 0.004 0.000 0.879 250 Q CB -0.041 28.702 28.738 0.009 0.000 0.947 250 Q HN 0.548 nan 8.270 nan 0.000 0.462 251 C N -0.140 119.138 119.300 -0.037 0.000 2.625 251 C HA 0.301 4.762 4.460 0.001 0.000 0.285 251 C C 1.513 176.442 174.990 -0.100 0.000 1.279 251 C CA 0.398 59.385 59.018 -0.051 0.000 1.698 251 C CB -0.790 26.933 27.740 -0.030 0.000 1.821 251 C HN 0.796 nan 8.230 nan 0.000 0.600 252 G N 0.304 109.028 108.800 -0.127 0.000 2.194 252 G HA2 -0.113 3.848 3.960 0.001 0.000 0.236 252 G HA3 -0.113 3.848 3.960 0.001 0.000 0.236 252 G C 0.438 175.187 174.900 -0.252 0.000 0.987 252 G CA -0.085 44.928 45.100 -0.145 0.000 0.635 252 G HN 0.805 nan 8.290 nan 0.000 0.520 253 G N 0.256 108.750 108.800 -0.509 0.000 2.321 253 G HA2 0.433 4.393 3.960 0.001 0.000 0.237 253 G HA3 0.433 4.393 3.960 0.001 0.000 0.237 253 G C 0.239 174.876 174.900 -0.439 0.000 1.282 253 G CA 1.235 45.772 45.100 -0.938 0.000 0.886 253 G HN 1.281 nan 8.290 nan 0.000 0.528 254 S N 3.136 118.714 115.700 -0.204 0.000 2.640 254 S HA 0.318 4.788 4.470 0.001 0.000 0.320 254 S C 1.102 175.698 174.600 -0.007 0.000 1.097 254 S CA -0.873 57.277 58.200 -0.084 0.000 1.092 254 S CB 0.201 63.316 63.200 -0.142 0.000 0.988 254 S HN 0.736 nan 8.310 nan 0.000 0.470 255 W N 6.280 127.504 121.300 -0.127 0.000 2.363 255 W HA -0.143 4.517 4.660 0.001 0.000 0.296 255 W C 1.015 177.476 176.519 -0.096 0.000 1.212 255 W CA 0.695 57.843 57.345 -0.328 0.000 1.260 255 W CB -0.576 28.193 29.460 -1.152 0.000 1.131 255 W HN 0.652 nan 8.180 nan 0.000 0.530 256 R N 0.808 120.588 120.500 -1.199 0.000 2.096 256 R HA -0.152 4.189 4.340 0.001 0.000 0.235 256 R C 2.425 178.493 176.300 -0.387 0.000 1.127 256 R CA 1.982 57.422 56.100 -1.100 0.000 0.968 256 R CB -0.542 29.086 30.300 -1.120 0.000 0.861 256 R HN 0.313 nan 8.270 nan 0.000 0.440 257 E N 0.567 120.617 120.200 -0.252 0.000 2.072 257 E HA -0.160 4.190 4.350 0.001 0.000 0.190 257 E C 0.618 177.208 176.600 -0.016 0.000 0.982 257 E CA 1.139 57.473 56.400 -0.110 0.000 0.803 257 E CB 0.206 29.849 29.700 -0.095 0.000 0.755 257 E HN 0.233 nan 8.360 nan 0.000 0.453 258 D N -0.157 120.264 120.400 0.036 0.000 2.340 258 D HA -0.086 4.555 4.640 0.001 0.000 0.220 258 D C 1.193 177.561 176.300 0.113 0.000 1.039 258 D CA -0.081 53.960 54.000 0.068 0.000 0.866 258 D CB -0.421 40.442 40.800 0.106 0.000 0.913 258 D HN 0.389 nan 8.370 nan 0.000 0.523 259 W N 2.066 123.357 121.300 -0.015 0.000 2.321 259 W HA -0.214 4.447 4.660 0.001 0.000 0.306 259 W C 1.817 178.358 176.519 0.037 0.000 1.217 259 W CA 1.831 59.214 57.345 0.062 0.000 1.257 259 W CB -0.319 29.203 29.460 0.103 0.000 1.145 259 W HN 0.070 nan 8.180 nan 0.000 0.509 260 G N 0.307 109.150 108.800 0.071 0.000 2.479 260 G HA2 -0.309 3.652 3.960 0.001 0.000 0.220 260 G HA3 -0.309 3.652 3.960 0.001 0.000 0.220 260 G C 1.348 176.203 174.900 -0.075 0.000 1.115 260 G CA 0.795 45.886 45.100 -0.016 0.000 0.757 260 G HN 0.464 nan 8.290 nan 0.000 0.560 261 Q N -0.473 119.282 119.800 -0.075 0.000 2.436 261 Q HA 0.203 4.544 4.340 0.001 0.000 0.209 261 Q C 2.257 178.230 176.000 -0.046 0.000 0.965 261 Q CA 0.159 55.938 55.803 -0.039 0.000 0.910 261 Q CB -0.050 28.646 28.738 -0.070 0.000 0.980 261 Q HN 0.466 nan 8.270 nan 0.000 0.491 262 L N -0.668 120.439 121.223 -0.192 0.000 2.313 262 L HA -0.008 4.333 4.340 0.001 0.000 0.214 262 L C 1.199 177.968 176.870 -0.168 0.000 1.119 262 L CA 0.585 55.299 54.840 -0.209 0.000 0.809 262 L CB 0.223 42.011 42.059 -0.452 0.000 0.933 262 L HN -0.028 nan 8.230 nan 0.000 0.449 263 S N -0.194 115.405 115.700 -0.168 0.000 2.588 263 S HA 0.530 5.000 4.470 0.001 0.000 0.245 263 S C 0.336 174.902 174.600 -0.057 0.000 1.021 263 S CA 0.046 58.182 58.200 -0.107 0.000 1.006 263 S CB 0.741 63.874 63.200 -0.112 0.000 0.830 263 S HN 0.500 nan 8.310 nan 0.000 0.468 281 R N -0.087 120.455 120.500 0.069 0.000 2.692 281 R HA 0.775 5.116 4.340 0.001 0.000 0.269 281 R C -3.034 173.371 176.300 0.175 0.000 1.030 281 R CA -1.678 54.488 56.100 0.110 0.000 0.882 281 R CB 0.456 30.802 30.300 0.075 0.000 1.250 281 R HN -0.167 nan 8.270 nan 0.000 0.465 282 P HA -0.013 nan 4.420 nan 0.000 0.268 282 P C -0.813 176.648 177.300 0.269 0.000 1.208 282 P CA -0.073 63.157 63.100 0.216 0.000 0.777 282 P CB 0.311 32.122 31.700 0.186 0.000 0.875 283 H N 2.329 121.466 119.070 0.112 0.000 2.790 283 H HA 0.047 4.604 4.556 0.001 0.000 0.358 283 H C 1.295 176.646 175.328 0.039 0.000 1.103 283 H CA 0.046 56.150 56.048 0.093 0.000 1.426 283 H CB 0.737 30.526 29.762 0.046 0.000 1.424 283 H HN 0.442 nan 8.280 nan 0.000 0.599 284 I N 3.422 123.766 120.570 -0.377 0.000 2.335 284 I HA -0.194 3.976 4.170 0.001 0.000 0.251 284 I C 2.075 178.132 176.117 -0.100 0.000 1.129 284 I CA 1.699 62.807 61.300 -0.320 0.000 1.402 284 I CB -0.432 37.408 38.000 -0.267 0.000 1.069 284 I HN 0.791 nan 8.210 nan 0.000 0.424 285 G N -0.261 108.612 108.800 0.122 0.000 2.559 285 G HA2 -0.186 3.775 3.960 0.001 0.000 0.216 285 G HA3 -0.186 3.775 3.960 0.001 0.000 0.216 285 G C 0.879 175.841 174.900 0.104 0.000 1.126 285 G CA 0.668 45.881 45.100 0.188 0.000 0.778 285 G HN 0.422 nan 8.290 nan 0.000 0.543 286 D N 0.201 120.662 120.400 0.102 0.000 2.388 286 D HA 0.119 4.759 4.640 0.001 0.000 0.221 286 D C 1.160 177.462 176.300 0.004 0.000 1.133 286 D CA 0.306 54.335 54.000 0.049 0.000 0.831 286 D CB 0.574 41.419 40.800 0.074 0.000 0.962 286 D HN 0.407 nan 8.370 nan 0.000 0.502 287 T N -3.337 111.198 114.554 -0.032 0.000 2.910 287 T HA 0.409 4.760 4.350 0.001 0.000 0.287 287 T C 1.324 175.964 174.700 -0.099 0.000 1.050 287 T CA -0.714 61.340 62.100 -0.077 0.000 1.011 287 T CB 1.208 69.993 68.868 -0.138 0.000 1.195 287 T HN -0.162 nan 8.240 nan 0.000 0.540 288 L N -0.207 120.891 121.223 -0.209 0.000 2.353 288 L HA 0.042 4.383 4.340 0.001 0.000 0.220 288 L C 1.974 178.767 176.870 -0.127 0.000 1.133 288 L CA 1.038 55.750 54.840 -0.213 0.000 0.798 288 L CB -0.716 41.188 42.059 -0.258 0.000 0.922 288 L HN 0.609 nan 8.230 nan 0.000 0.445 289 F N -0.083 119.910 119.950 0.071 0.000 2.293 289 F HA -0.181 4.346 4.527 0.001 0.000 0.300 289 F C 2.709 178.588 175.800 0.132 0.000 1.086 289 F CA 1.488 59.593 58.000 0.175 0.000 1.375 289 F CB -1.336 37.748 39.000 0.141 0.000 1.045 289 F HN 0.167 nan 8.300 nan 0.000 0.516 290 T N -0.960 113.665 114.554 0.119 0.000 2.833 290 T HA -0.186 4.164 4.350 0.001 0.000 0.269 290 T C 2.031 176.682 174.700 -0.082 0.000 1.054 290 T CA 1.117 63.211 62.100 -0.010 0.000 1.135 290 T CB -0.845 67.998 68.868 -0.042 0.000 0.869 290 T HN 0.295 nan 8.240 nan 0.000 0.466 291 L N -0.517 120.572 121.223 -0.222 0.000 2.191 291 L HA 0.046 4.386 4.340 0.001 0.000 0.212 291 L C 1.514 177.988 176.870 -0.661 0.000 1.103 291 L CA 1.136 55.691 54.840 -0.475 0.000 0.769 291 L CB -0.692 40.874 42.059 -0.822 0.000 0.908 291 L HN 0.231 nan 8.230 nan 0.000 0.438 292 F N -0.786 119.154 119.950 -0.016 0.000 2.663 292 F HA 0.133 4.660 4.527 0.001 0.000 0.299 292 F C 2.095 178.008 175.800 0.189 0.000 1.143 292 F CA 0.046 58.041 58.000 -0.008 0.000 1.387 292 F CB -0.519 38.456 39.000 -0.042 0.000 1.019 292 F HN -0.103 nan 8.300 nan 0.000 0.523 293 R N 0.863 121.465 120.500 0.169 0.000 2.276 293 R HA 0.318 4.658 4.340 0.001 0.000 0.196 293 R C 1.027 177.385 176.300 0.097 0.000 0.961 293 R CA 0.065 56.249 56.100 0.140 0.000 1.024 293 R CB -0.001 30.243 30.300 -0.092 0.000 0.940 293 R HN 0.205 nan 8.270 nan 0.000 0.480 294 A N 2.421 125.267 122.820 0.043 0.000 2.608 294 A HA -0.041 4.280 4.320 0.001 0.000 0.239 294 A C -1.443 176.163 177.584 0.038 0.000 1.018 294 A CA -0.645 51.412 52.037 0.034 0.000 0.766 294 A CB 0.100 19.073 19.000 -0.046 0.000 0.928 294 A HN 0.227 nan 8.150 nan 0.000 0.512 295 P HA -0.156 nan 4.420 nan 0.000 0.219 295 P C 0.728 178.062 177.300 0.056 0.000 1.146 295 P CA 1.381 64.512 63.100 0.051 0.000 0.808 295 P CB 0.196 31.923 31.700 0.044 0.000 0.779 296 E N 0.083 120.302 120.200 0.032 0.000 2.153 296 E HA -0.088 4.262 4.350 0.001 0.000 0.194 296 E C 1.905 178.528 176.600 0.039 0.000 0.988 296 E CA 0.903 57.321 56.400 0.031 0.000 0.811 296 E CB -0.881 28.810 29.700 -0.016 0.000 0.746 296 E HN 0.322 nan 8.360 nan 0.000 0.466 297 L N 0.111 121.292 121.223 -0.071 0.000 2.591 297 L HA 0.180 4.520 4.340 0.001 0.000 0.228 297 L C 0.187 177.182 176.870 0.207 0.000 1.133 297 L CA -0.104 54.668 54.840 -0.114 0.000 0.880 297 L CB -0.133 41.698 42.059 -0.380 0.000 1.033 297 L HN 0.010 nan 8.230 nan 0.000 0.450 298 L N -0.297 120.993 121.223 0.112 0.000 2.334 298 L HA 0.671 5.011 4.340 0.001 0.000 0.273 298 L C 0.399 177.138 176.870 -0.219 0.000 1.013 298 L CA -0.650 54.154 54.840 -0.059 0.000 0.816 298 L CB 1.575 43.651 42.059 0.027 0.000 1.278 298 L HN -0.097 nan 8.230 nan 0.000 0.431 299 A N 2.727 125.194 122.820 -0.589 0.000 2.296 299 A HA 0.466 4.786 4.320 0.001 0.000 0.264 299 A C -1.662 175.858 177.584 -0.107 0.000 1.097 299 A CA -1.181 50.591 52.037 -0.442 0.000 0.811 299 A CB -0.208 18.469 19.000 -0.537 0.000 1.072 299 A HN 0.645 nan 8.150 nan 0.000 0.495 300 P HA -0.194 nan 4.420 nan 0.000 0.218 300 P C 0.662 177.959 177.300 -0.005 0.000 1.150 300 P CA 1.882 64.990 63.100 0.015 0.000 0.841 300 P CB -0.105 31.616 31.700 0.035 0.000 0.784 301 N N -1.741 116.944 118.700 -0.025 0.000 2.383 301 N HA 0.090 4.830 4.740 0.001 0.000 0.192 301 N C 1.207 176.710 175.510 -0.012 0.000 1.141 301 N CA 0.673 53.714 53.050 -0.015 0.000 0.851 301 N CB -0.835 37.642 38.487 -0.017 0.000 0.976 301 N HN 0.209 nan 8.380 nan 0.000 0.465 302 G N -0.527 108.261 108.800 -0.020 0.000 2.199 302 G HA2 -0.262 3.699 3.960 0.001 0.000 0.254 302 G HA3 -0.262 3.699 3.960 0.001 0.000 0.254 302 G C -0.499 174.423 174.900 0.036 0.000 0.982 302 G CA 0.226 45.336 45.100 0.016 0.000 0.632 302 G HN 0.462 nan 8.290 nan 0.000 0.529 303 D N 0.164 120.542 120.400 -0.037 0.000 2.362 303 D HA 0.390 5.031 4.640 0.001 0.000 0.242 303 D C 0.924 177.143 176.300 -0.135 0.000 1.132 303 D CA -0.261 53.710 54.000 -0.050 0.000 0.907 303 D CB 0.992 41.728 40.800 -0.106 0.000 1.195 303 D HN 0.246 nan 8.370 nan 0.000 0.429 304 L N 2.307 123.469 121.223 -0.102 0.000 2.380 304 L HA 0.099 4.440 4.340 0.001 0.000 0.273 304 L C -0.142 176.635 176.870 -0.156 0.000 1.138 304 L CA -0.537 54.240 54.840 -0.105 0.000 0.832 304 L CB 0.287 42.219 42.059 -0.211 0.000 1.124 304 L HN 0.312 nan 8.230 nan 0.000 0.454 305 Y N 3.613 123.954 120.300 0.067 0.000 2.578 305 Y HA -0.072 4.479 4.550 0.001 0.000 0.339 305 Y C 1.713 177.416 175.900 -0.328 0.000 1.231 305 Y CA 0.132 58.168 58.100 -0.107 0.000 1.461 305 Y CB 0.222 38.611 38.460 -0.118 0.000 1.323 305 Y HN 0.583 nan 8.280 nan 0.000 0.590 306 N N 0.928 119.409 118.700 -0.366 0.000 2.166 306 N HA -0.157 4.583 4.740 0.001 0.000 0.186 306 N C 1.821 176.621 175.510 -1.183 0.000 1.019 306 N CA 1.720 54.200 53.050 -0.950 0.000 0.856 306 N CB -0.194 37.543 38.487 -1.250 0.000 0.993 306 N HN 0.520 nan 8.380 nan 0.000 0.426 307 V N 0.441 119.904 119.914 -0.752 0.000 2.250 307 V HA -0.253 3.867 4.120 0.001 0.000 0.250 307 V C 1.993 177.893 176.094 -0.323 0.000 1.060 307 V CA 1.724 63.772 62.300 -0.420 0.000 1.030 307 V CB -1.238 30.185 31.823 -0.667 0.000 0.643 307 V HN 0.027 nan 8.190 nan 0.000 0.445 308 F N 1.605 121.477 119.950 -0.130 0.000 2.146 308 F HA 0.136 4.663 4.527 0.001 0.000 0.298 308 F C 2.671 178.329 175.800 -0.236 0.000 1.096 308 F CA 0.851 58.758 58.000 -0.155 0.000 1.275 308 F CB -1.498 37.434 39.000 -0.112 0.000 1.008 308 F HN 0.129 nan 8.300 nan 0.000 0.480 309 A N 0.198 122.944 122.820 -0.122 0.000 1.883 309 A HA -0.198 4.123 4.320 0.001 0.000 0.217 309 A C 2.088 179.728 177.584 0.093 0.000 1.186 309 A CA 1.633 53.633 52.037 -0.060 0.000 0.624 309 A CB -1.327 17.635 19.000 -0.064 0.000 0.822 309 A HN 0.492 nan 8.150 nan 0.000 0.444 310 W N -0.522 120.816 121.300 0.062 0.000 2.363 310 W HA -0.043 4.617 4.660 0.000 0.000 0.296 310 W C 2.751 179.272 176.519 0.003 0.000 1.212 310 W CA 0.834 58.206 57.345 0.045 0.000 1.260 310 W CB -1.237 28.224 29.460 0.001 0.000 1.131 310 W HN 0.480 nan 8.180 nan 0.000 0.530 311 A N 0.239 123.151 122.820 0.153 0.000 1.969 311 A HA -0.118 4.203 4.320 0.001 0.000 0.218 311 A C 2.147 179.674 177.584 -0.096 0.000 1.169 311 A CA 1.247 53.297 52.037 0.022 0.000 0.635 311 A CB -0.955 18.037 19.000 -0.014 0.000 0.810 311 A HN 0.228 nan 8.150 nan 0.000 0.445 312 L N -0.589 120.509 121.223 -0.208 0.000 2.217 312 L HA -0.136 4.205 4.340 0.001 0.000 0.211 312 L C 1.770 178.618 176.870 -0.038 0.000 1.107 312 L CA 1.043 55.666 54.840 -0.363 0.000 0.783 312 L CB -0.594 40.861 42.059 -1.007 0.000 0.919 312 L HN 0.310 nan 8.230 nan 0.000 0.442 313 D N -0.159 120.369 120.400 0.212 0.000 2.144 313 D HA -0.126 4.514 4.640 0.001 0.000 0.200 313 D C 2.339 178.763 176.300 0.206 0.000 0.978 313 D CA 1.013 55.230 54.000 0.362 0.000 0.833 313 D CB 0.014 41.039 40.800 0.375 0.000 0.961 313 D HN 0.106 nan 8.370 nan 0.000 0.470 314 V N 1.279 121.269 119.914 0.127 0.000 2.295 314 V HA -0.211 3.909 4.120 0.001 0.000 0.246 314 V C 2.505 178.631 176.094 0.053 0.000 1.049 314 V CA 0.965 63.310 62.300 0.075 0.000 1.024 314 V CB -0.447 31.404 31.823 0.047 0.000 0.648 314 V HN 0.126 nan 8.190 nan 0.000 0.447 315 L N 1.003 122.233 121.223 0.013 0.000 2.013 315 L HA -0.175 4.165 4.340 0.001 0.000 0.212 315 L C 2.486 179.387 176.870 0.053 0.000 1.073 315 L CA 2.531 57.353 54.840 -0.031 0.000 0.753 315 L CB -1.053 40.908 42.059 -0.163 0.000 0.890 315 L HN 0.242 nan 8.230 nan 0.000 0.432 316 A N -0.730 122.208 122.820 0.196 0.000 1.883 316 A HA -0.307 4.013 4.320 0.001 0.000 0.217 316 A C 2.474 180.160 177.584 0.171 0.000 1.186 316 A CA 2.213 54.431 52.037 0.302 0.000 0.624 316 A CB -0.693 18.580 19.000 0.454 0.000 0.822 316 A HN 0.518 nan 8.150 nan 0.000 0.444 317 K N -0.983 119.498 120.400 0.135 0.000 2.026 317 K HA -0.159 4.161 4.320 0.001 0.000 0.208 317 K C 2.323 178.951 176.600 0.047 0.000 1.048 317 K CA 1.260 57.597 56.287 0.084 0.000 0.929 317 K CB -0.102 32.444 32.500 0.076 0.000 0.713 317 K HN 0.271 nan 8.250 nan 0.000 0.439 318 R N 0.603 121.123 120.500 0.034 0.000 2.075 318 R HA -0.077 4.263 4.340 0.001 0.000 0.232 318 R C 2.386 178.672 176.300 -0.024 0.000 1.126 318 R CA 1.138 57.242 56.100 0.006 0.000 0.963 318 R CB -0.749 29.554 30.300 0.005 0.000 0.858 318 R HN 0.303 nan 8.270 nan 0.000 0.435 319 L N 0.295 121.507 121.223 -0.018 0.000 1.988 319 L HA -0.085 4.255 4.340 0.001 0.000 0.207 319 L C 2.854 179.698 176.870 -0.043 0.000 1.071 319 L CA 1.281 56.095 54.840 -0.044 0.000 0.744 319 L CB -0.657 41.382 42.059 -0.034 0.000 0.893 319 L HN 0.174 nan 8.230 nan 0.000 0.433 320 R N 0.975 121.479 120.500 0.006 0.000 2.159 320 R HA -0.255 4.085 4.340 0.001 0.000 0.252 320 R C 2.092 178.352 176.300 -0.066 0.000 1.144 320 R CA 2.452 58.554 56.100 0.002 0.000 0.961 320 R CB -0.447 29.880 30.300 0.046 0.000 0.877 320 R HN 0.493 nan 8.270 nan 0.000 0.444 321 S N -0.383 115.265 115.700 -0.087 0.000 2.603 321 S HA 0.116 4.587 4.470 0.001 0.000 0.220 321 S C 0.911 175.309 174.600 -0.337 0.000 0.967 321 S CA -0.080 58.026 58.200 -0.157 0.000 0.920 321 S CB -0.035 63.121 63.200 -0.072 0.000 0.773 321 S HN 0.229 nan 8.310 nan 0.000 0.529 322 M N 2.879 122.308 119.600 -0.286 0.000 2.250 322 M HA 0.235 4.716 4.480 0.001 0.000 0.344 322 M C -0.198 175.857 176.300 -0.408 0.000 1.150 322 M CA -0.012 55.099 55.300 -0.315 0.000 1.147 322 M CB 0.483 32.959 32.600 -0.206 0.000 1.498 322 M HN 0.211 nan 8.290 nan 0.000 0.461 323 H N 2.268 121.345 119.070 0.011 0.000 2.597 323 H HA 0.356 4.913 4.556 0.001 0.000 0.303 323 H C -0.909 174.338 175.328 -0.135 0.000 1.057 323 H CA -0.465 55.552 56.048 -0.052 0.000 1.261 323 H CB 0.635 30.474 29.762 0.128 0.000 1.397 323 H HN 0.337 nan 8.280 nan 0.000 0.461 324 V N 5.273 125.040 119.914 -0.245 0.000 2.481 324 V HA 0.239 4.359 4.120 0.001 0.000 0.286 324 V C -0.273 175.497 176.094 -0.540 0.000 1.042 324 V CA -0.312 61.863 62.300 -0.208 0.000 0.928 324 V CB 0.545 32.306 31.823 -0.102 0.000 0.986 324 V HN 0.485 nan 8.190 nan 0.000 0.462 325 F N 4.544 124.544 119.950 0.082 0.000 2.529 325 F HA 0.579 5.106 4.527 0.001 0.000 0.320 325 F C -0.164 175.668 175.800 0.053 0.000 1.118 325 F CA -0.834 57.203 58.000 0.062 0.000 0.915 325 F CB 1.686 40.719 39.000 0.056 0.000 1.161 325 F HN 0.160 nan 8.300 nan 0.000 0.445 326 I N 4.672 125.345 120.570 0.171 0.000 2.315 326 I HA 0.265 4.435 4.170 0.001 0.000 0.291 326 I C -0.613 175.549 176.117 0.074 0.000 1.006 326 I CA -0.678 60.689 61.300 0.111 0.000 1.265 326 I CB 1.236 39.279 38.000 0.073 0.000 1.387 326 I HN 0.398 nan 8.210 nan 0.000 0.475 327 L N 6.844 128.088 121.223 0.035 0.000 2.272 327 L HA 0.398 4.739 4.340 0.001 0.000 0.289 327 L C -0.188 176.583 176.870 -0.165 0.000 1.032 327 L CA -0.154 54.620 54.840 -0.111 0.000 0.810 327 L CB 0.978 42.894 42.059 -0.238 0.000 1.205 327 L HN 0.418 nan 8.230 nan 0.000 0.422 328 D N 3.252 123.561 120.400 -0.151 0.000 2.339 328 D HA 0.030 4.671 4.640 0.001 0.000 0.256 328 D C 0.180 176.368 176.300 -0.186 0.000 1.214 328 D CA 0.426 54.372 54.000 -0.090 0.000 0.877 328 D CB 0.566 41.337 40.800 -0.048 0.000 1.111 328 D HN 0.513 nan 8.370 nan 0.000 0.478 329 Y N 1.160 121.439 120.300 -0.034 0.000 2.500 329 Y HA 0.056 4.607 4.550 0.001 0.000 0.270 329 Y C 1.026 176.905 175.900 -0.034 0.000 1.134 329 Y CA -0.083 57.991 58.100 -0.043 0.000 1.293 329 Y CB 0.365 38.780 38.460 -0.076 0.000 1.063 329 Y HN 0.356 nan 8.280 nan 0.000 0.534 330 D N 2.149 122.599 120.400 0.084 0.000 2.597 330 D HA 0.055 4.696 4.640 0.001 0.000 0.228 330 D C -0.300 176.015 176.300 0.025 0.000 1.120 330 D CA 0.326 54.357 54.000 0.050 0.000 1.083 330 D CB -0.641 40.181 40.800 0.037 0.000 1.116 330 D HN 0.527 nan 8.370 nan 0.000 0.487 331 Q N -1.128 118.688 119.800 0.026 0.000 2.943 331 Q HA 0.207 4.548 4.340 0.001 0.000 0.305 331 Q C -0.957 175.052 176.000 0.015 0.000 0.873 331 Q CA -1.060 54.748 55.803 0.008 0.000 0.773 331 Q CB -0.051 28.678 28.738 -0.014 0.000 1.501 331 Q HN 0.093 nan 8.270 nan 0.000 0.442 332 S N -0.550 115.153 115.700 0.006 0.000 2.576 332 S HA 0.222 4.692 4.470 0.001 0.000 0.272 332 S C -1.852 172.752 174.600 0.005 0.000 1.352 332 S CA -0.293 57.912 58.200 0.009 0.000 1.021 332 S CB 0.346 63.547 63.200 0.002 0.000 0.887 332 S HN 0.585 nan 8.310 nan 0.000 0.542 333 P HA -0.009 nan 4.420 nan 0.000 0.221 333 P C 1.288 178.580 177.300 -0.013 0.000 1.145 333 P CA 1.559 64.664 63.100 0.010 0.000 0.795 333 P CB -0.199 31.510 31.700 0.014 0.000 0.775 334 A N -0.366 122.444 122.820 -0.016 0.000 1.970 334 A HA 0.075 4.396 4.320 0.001 0.000 0.216 334 A C 2.420 179.983 177.584 -0.035 0.000 1.170 334 A CA 1.611 53.633 52.037 -0.026 0.000 0.645 334 A CB -1.650 17.338 19.000 -0.020 0.000 0.816 334 A HN 0.263 nan 8.150 nan 0.000 0.447 335 G N -0.641 108.139 108.800 -0.034 0.000 2.404 335 G HA2 -0.240 3.720 3.960 0.001 0.000 0.215 335 G HA3 -0.240 3.720 3.960 0.001 0.000 0.215 335 G C 1.544 176.400 174.900 -0.073 0.000 1.174 335 G CA 1.341 46.414 45.100 -0.046 0.000 0.780 335 G HN 0.502 nan 8.290 nan 0.000 0.537 336 C N 0.239 119.489 119.300 -0.084 0.000 2.419 336 C HA 0.089 4.549 4.460 0.001 0.000 0.281 336 C C 2.785 177.703 174.990 -0.121 0.000 1.336 336 C CA 0.676 59.608 59.018 -0.144 0.000 1.770 336 C CB -0.709 26.953 27.740 -0.131 0.000 1.929 336 C HN 0.432 nan 8.230 nan 0.000 0.509 337 R N 1.466 121.918 120.500 -0.080 0.000 2.062 337 R HA -0.079 4.261 4.340 0.001 0.000 0.226 337 R C 1.559 177.812 176.300 -0.079 0.000 1.125 337 R CA 1.790 57.844 56.100 -0.078 0.000 0.966 337 R CB -0.786 29.476 30.300 -0.064 0.000 0.861 337 R HN 0.442 nan 8.270 nan 0.000 0.433 338 D N 0.875 121.234 120.400 -0.069 0.000 2.097 338 D HA -0.099 4.541 4.640 0.001 0.000 0.195 338 D C 1.830 178.086 176.300 -0.072 0.000 0.989 338 D CA 1.549 55.511 54.000 -0.063 0.000 0.827 338 D CB -0.388 40.382 40.800 -0.051 0.000 0.966 338 D HN 0.298 nan 8.370 nan 0.000 0.456 339 A N 1.304 124.073 122.820 -0.084 0.000 1.896 339 A HA -0.233 4.087 4.320 0.001 0.000 0.220 339 A C 2.225 179.750 177.584 -0.098 0.000 1.206 339 A CA 1.802 53.782 52.037 -0.095 0.000 0.647 339 A CB -1.011 17.909 19.000 -0.132 0.000 0.828 339 A HN 0.285 nan 8.150 nan 0.000 0.455 340 L N -1.243 119.912 121.223 -0.112 0.000 2.042 340 L HA -0.115 4.225 4.340 0.001 0.000 0.210 340 L C 2.228 179.037 176.870 -0.101 0.000 1.076 340 L CA 2.025 56.804 54.840 -0.103 0.000 0.749 340 L CB -0.569 41.432 42.059 -0.096 0.000 0.893 340 L HN 0.307 nan 8.230 nan 0.000 0.432 341 L N -0.644 120.524 121.223 -0.091 0.000 2.093 341 L HA -0.178 4.163 4.340 0.001 0.000 0.208 341 L C 2.548 179.367 176.870 -0.086 0.000 1.085 341 L CA 1.696 56.484 54.840 -0.087 0.000 0.755 341 L CB -0.635 41.380 42.059 -0.074 0.000 0.904 341 L HN 0.444 nan 8.230 nan 0.000 0.435 342 Q N -1.668 118.086 119.800 -0.076 0.000 2.172 342 Q HA -0.143 4.197 4.340 0.001 0.000 0.200 342 Q C 1.969 177.922 176.000 -0.077 0.000 0.964 342 Q CA 0.705 56.469 55.803 -0.064 0.000 0.855 342 Q CB -0.087 28.622 28.738 -0.047 0.000 0.918 342 Q HN 0.298 nan 8.270 nan 0.000 0.444 343 L N 0.723 121.887 121.223 -0.097 0.000 2.265 343 L HA -0.136 4.205 4.340 0.001 0.000 0.215 343 L C 2.488 179.194 176.870 -0.273 0.000 1.117 343 L CA 1.997 56.751 54.840 -0.144 0.000 0.782 343 L CB -1.180 40.799 42.059 -0.133 0.000 0.914 343 L HN 0.373 nan 8.230 nan 0.000 0.441 344 T N -5.461 108.959 114.554 -0.223 0.000 3.051 344 T HA -0.091 4.259 4.350 0.001 0.000 0.269 344 T C 1.958 176.546 174.700 -0.186 0.000 1.127 344 T CA 1.114 63.071 62.100 -0.239 0.000 1.107 344 T CB -0.359 68.413 68.868 -0.160 0.000 0.898 344 T HN 0.226 nan 8.240 nan 0.000 0.517 345 S N 1.369 116.991 115.700 -0.130 0.000 2.399 345 S HA 0.079 4.549 4.470 0.001 0.000 0.231 345 S C 2.116 176.678 174.600 -0.064 0.000 1.022 345 S CA 0.995 59.148 58.200 -0.078 0.000 0.983 345 S CB -0.593 62.579 63.200 -0.046 0.000 0.803 345 S HN 0.777 nan 8.310 nan 0.000 0.480 346 G N 0.247 109.004 108.800 -0.071 0.000 3.126 346 G HA2 0.331 4.292 3.960 0.001 0.000 0.224 346 G HA3 0.331 4.292 3.960 0.001 0.000 0.224 346 G C 0.234 175.140 174.900 0.010 0.000 1.142 346 G CA -0.392 44.726 45.100 0.031 0.000 0.759 346 G HN 0.312 nan 8.290 nan 0.000 0.550 347 M N 1.206 120.667 119.600 -0.232 0.000 2.242 347 M HA 0.231 4.712 4.480 0.001 0.000 0.344 347 M C -0.241 176.008 176.300 -0.085 0.000 1.140 347 M CA -0.140 55.022 55.300 -0.229 0.000 1.160 347 M CB 1.952 34.333 32.600 -0.365 0.000 1.491 347 M HN -0.243 nan 8.290 nan 0.000 0.459 348 V N 3.527 123.401 119.914 -0.067 0.000 2.461 348 V HA 0.157 4.277 4.120 0.001 0.000 0.275 348 V C 0.129 176.212 176.094 -0.020 0.000 1.047 348 V CA -0.508 61.740 62.300 -0.086 0.000 0.955 348 V CB 0.851 32.540 31.823 -0.224 0.000 0.988 348 V HN 0.805 nan 8.190 nan 0.000 0.471 349 Q N 2.309 122.090 119.800 -0.033 0.000 2.193 349 Q HA 0.705 5.045 4.340 0.001 0.000 0.246 349 Q C 0.066 176.047 176.000 -0.031 0.000 0.959 349 Q CA -0.578 55.203 55.803 -0.036 0.000 0.904 349 Q CB 2.022 30.714 28.738 -0.077 0.000 1.238 349 Q HN 0.936 nan 8.270 nan 0.000 0.469 350 T N -3.041 111.488 114.554 -0.042 0.000 2.865 350 T HA 0.377 4.727 4.350 0.001 0.000 0.294 350 T C -0.713 173.928 174.700 -0.099 0.000 1.119 350 T CA -0.926 61.163 62.100 -0.018 0.000 1.007 350 T CB 1.207 70.121 68.868 0.077 0.000 1.225 350 T HN 0.434 nan 8.240 nan 0.000 0.515 351 H N 0.067 119.169 119.070 0.053 0.000 2.482 351 H HA 0.552 5.108 4.556 0.001 0.000 0.344 351 H C 0.498 175.862 175.328 0.060 0.000 1.151 351 H CA -0.284 55.793 56.048 0.048 0.000 1.300 351 H CB 1.809 31.594 29.762 0.039 0.000 1.494 351 H HN 0.702 nan 8.280 nan 0.000 0.542 352 V N 0.242 120.263 119.914 0.178 0.000 3.170 352 V HA 0.190 4.311 4.120 0.001 0.000 0.309 352 V C 1.331 177.504 176.094 0.132 0.000 1.071 352 V CA -0.209 62.181 62.300 0.150 0.000 1.063 352 V CB 1.156 33.062 31.823 0.139 0.000 1.123 352 V HN 0.960 nan 8.190 nan 0.000 0.464 353 T N -1.759 112.854 114.554 0.099 0.000 3.051 353 T HA 0.165 4.516 4.350 0.001 0.000 0.255 353 T C 0.753 175.465 174.700 0.020 0.000 1.085 353 T CA 0.723 62.847 62.100 0.041 0.000 1.109 353 T CB -0.385 68.482 68.868 -0.003 0.000 0.921 353 T HN 1.171 nan 8.240 nan 0.000 0.488 354 T N -1.257 113.320 114.554 0.038 0.000 2.916 354 T HA 0.584 4.934 4.350 0.001 0.000 0.292 354 T C -2.520 172.221 174.700 0.068 0.000 1.055 354 T CA -1.921 60.199 62.100 0.034 0.000 1.009 354 T CB 2.069 70.942 68.868 0.009 0.000 1.118 354 T HN -0.265 nan 8.240 nan 0.000 0.497 355 P HA 0.134 nan 4.420 nan 0.000 0.219 355 P C 1.329 178.664 177.300 0.059 0.000 1.150 355 P CA 0.776 63.906 63.100 0.051 0.000 0.814 355 P CB -0.224 31.498 31.700 0.036 0.000 0.787 356 G N -1.031 107.811 108.800 0.069 0.000 3.383 356 G HA2 0.029 3.989 3.960 0.001 0.000 0.251 356 G HA3 0.029 3.989 3.960 0.001 0.000 0.251 356 G C 1.122 176.092 174.900 0.117 0.000 1.203 356 G CA -0.020 45.124 45.100 0.075 0.000 0.852 356 G HN 0.105 nan 8.290 nan 0.000 0.531 357 S N 0.391 116.185 115.700 0.157 0.000 2.414 357 S HA 0.011 4.481 4.470 0.001 0.000 0.227 357 S C 2.274 176.913 174.600 0.064 0.000 1.022 357 S CA 0.141 58.487 58.200 0.244 0.000 0.958 357 S CB 0.020 63.434 63.200 0.356 0.000 0.797 357 S HN 0.291 nan 8.310 nan 0.000 0.493 358 I N 2.071 122.668 120.570 0.045 0.000 2.133 358 I HA -0.028 4.142 4.170 0.001 0.000 0.238 358 I C -0.816 175.288 176.117 -0.021 0.000 1.074 358 I CA 0.986 62.288 61.300 0.003 0.000 1.342 358 I CB -2.778 35.227 38.000 0.008 0.000 1.053 358 I HN 0.117 nan 8.210 nan 0.000 0.404 359 P HA -0.142 nan 4.420 nan 0.000 0.216 359 P C 1.785 179.068 177.300 -0.029 0.000 1.157 359 P CA 2.031 65.124 63.100 -0.012 0.000 0.880 359 P CB -0.222 31.481 31.700 0.006 0.000 0.791 360 T N -0.393 114.139 114.554 -0.036 0.000 2.708 360 T HA -0.138 4.212 4.350 0.001 0.000 0.266 360 T C 1.807 176.430 174.700 -0.129 0.000 1.037 360 T CA 1.215 63.269 62.100 -0.076 0.000 1.146 360 T CB -1.034 67.771 68.868 -0.105 0.000 0.865 360 T HN 0.072 nan 8.240 nan 0.000 0.435 361 I N 0.738 121.205 120.570 -0.172 0.000 2.194 361 I HA -0.250 3.920 4.170 0.001 0.000 0.246 361 I C 2.787 178.842 176.117 -0.103 0.000 1.093 361 I CA 0.911 62.122 61.300 -0.148 0.000 1.355 361 I CB -0.537 37.391 38.000 -0.121 0.000 1.046 361 I HN 0.352 nan 8.210 nan 0.000 0.413 362 C N 0.828 120.079 119.300 -0.081 0.000 2.413 362 C HA -0.210 4.251 4.460 0.001 0.000 0.278 362 C C 2.468 177.424 174.990 -0.056 0.000 1.224 362 C CA 1.345 60.320 59.018 -0.071 0.000 1.732 362 C CB -1.091 26.618 27.740 -0.051 0.000 2.050 362 C HN 0.534 nan 8.230 nan 0.000 0.463 363 D N 0.530 120.905 120.400 -0.041 0.000 2.126 363 D HA -0.157 4.483 4.640 0.001 0.000 0.190 363 D C 1.996 178.288 176.300 -0.014 0.000 1.001 363 D CA 0.932 54.918 54.000 -0.024 0.000 0.841 363 D CB -0.629 40.161 40.800 -0.016 0.000 0.949 363 D HN 0.223 nan 8.370 nan 0.000 0.446 364 L N 0.883 122.094 121.223 -0.021 0.000 1.978 364 L HA -0.259 4.082 4.340 0.001 0.000 0.218 364 L C 2.141 179.031 176.870 0.033 0.000 1.075 364 L CA 2.390 57.238 54.840 0.013 0.000 0.767 364 L CB -1.305 40.749 42.059 -0.008 0.000 0.890 364 L HN 0.085 nan 8.230 nan 0.000 0.434 365 A N 0.120 122.911 122.820 -0.047 0.000 1.865 365 A HA -0.241 4.080 4.320 0.001 0.000 0.217 365 A C 2.250 179.804 177.584 -0.049 0.000 1.191 365 A CA 1.865 53.833 52.037 -0.116 0.000 0.623 365 A CB -0.533 18.334 19.000 -0.222 0.000 0.826 365 A HN 0.580 nan 8.150 nan 0.000 0.444 366 R N -0.999 119.480 120.500 -0.036 0.000 2.075 366 R HA -0.073 4.267 4.340 0.001 0.000 0.232 366 R C 2.234 178.546 176.300 0.019 0.000 1.126 366 R CA 1.727 57.818 56.100 -0.015 0.000 0.963 366 R CB -1.006 29.282 30.300 -0.020 0.000 0.858 366 R HN 0.506 nan 8.270 nan 0.000 0.435 367 T N 1.509 116.080 114.554 0.029 0.000 2.746 367 T HA -0.165 4.185 4.350 0.001 0.000 0.267 367 T C 1.408 176.139 174.700 0.052 0.000 1.039 367 T CA 1.342 63.459 62.100 0.028 0.000 1.142 367 T CB -0.358 68.522 68.868 0.020 0.000 0.866 367 T HN 0.143 nan 8.240 nan 0.000 0.444 368 F N 2.489 122.395 119.950 -0.073 0.000 2.025 368 F HA -0.108 4.419 4.527 0.001 0.000 0.297 368 F C 2.525 178.261 175.800 -0.106 0.000 1.132 368 F CA 1.240 59.188 58.000 -0.087 0.000 1.191 368 F CB -1.072 37.876 39.000 -0.086 0.000 0.963 368 F HN 0.154 nan 8.300 nan 0.000 0.481 369 A N 0.637 123.633 122.820 0.293 0.000 1.869 369 A HA -0.329 3.992 4.320 0.001 0.000 0.218 369 A C 2.442 180.044 177.584 0.029 0.000 1.203 369 A CA 2.400 54.509 52.037 0.120 0.000 0.638 369 A CB -1.211 17.794 19.000 0.010 0.000 0.831 369 A HN 0.525 nan 8.150 nan 0.000 0.450 370 R N -0.585 119.922 120.500 0.011 0.000 2.096 370 R HA -0.210 4.131 4.340 0.001 0.000 0.240 370 R C 2.303 178.579 176.300 -0.040 0.000 1.139 370 R CA 2.090 58.183 56.100 -0.013 0.000 0.952 370 R CB -0.288 30.006 30.300 -0.010 0.000 0.854 370 R HN 0.762 nan 8.270 nan 0.000 0.436 371 E N -0.668 119.491 120.200 -0.068 0.000 2.122 371 E HA -0.091 4.259 4.350 0.001 0.000 0.190 371 E C 1.716 178.224 176.600 -0.153 0.000 0.977 371 E CA 0.861 57.199 56.400 -0.103 0.000 0.820 371 E CB 0.210 29.840 29.700 -0.117 0.000 0.770 371 E HN 0.377 nan 8.360 nan 0.000 0.462 372 M N -0.891 118.568 119.600 -0.235 0.000 2.421 372 M HA 0.191 4.671 4.480 0.001 0.000 0.258 372 M C 1.056 177.234 176.300 -0.202 0.000 1.122 372 M CA 0.179 55.296 55.300 -0.305 0.000 1.078 372 M CB 1.449 33.657 32.600 -0.654 0.000 1.380 372 M HN 0.002 nan 8.290 nan 0.000 0.499 373 G N 1.585 110.328 108.800 -0.095 0.000 3.860 373 G HA2 0.427 4.388 3.960 0.001 0.000 0.269 373 G HA3 0.427 4.388 3.960 0.001 0.000 0.269 373 G C -0.586 174.292 174.900 -0.036 0.000 1.112 373 G CA -0.081 44.990 45.100 -0.048 0.000 1.674 373 G HN 0.304 nan 8.290 nan 0.000 0.628 374 E N 0.000 120.167 120.200 -0.055 0.000 2.725 374 E HA 0.000 4.351 4.350 0.001 0.000 0.291 374 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 374 E CB 0.000 29.694 29.700 -0.011 0.000 0.812 374 E HN 0.000 nan 8.360 nan 0.000 0.440