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 2ki5_1_A DATA FIRST_RESID 46 DATA SEQUENCE MPTLLRVYID GPHGMGKTTT TQLLVXXXXX XDIVYVPEPM TYWRVLGASE DATA SEQUENCE TIANIYTTQH RLDQGEISAG DAAVVMTSAQ ITMGMPYAVT DAVLAPHIGG DATA SEQUENCE EAGXXXXXPP ALTLIFDRHP IAALLCYPAA RYLMGSMTPQ AVLAFVALIP DATA SEQUENCE PTLPGTNIVL GALPEDRHID RLAKRQRPGE RLDLAMLAAI RRVYGLLANT DATA SEQUENCE VRYLQCGGSW REDWGQLSGX XXXXXXXXXX XXXXPRPHIG DTLFTLFRAP DATA SEQUENCE ELLAPNGDLY NVFAWALDVL AKRLRSMHVF ILDYDQSPAG CRDALLQLTS DATA SEQUENCE GMVQTHVTTP GSIPTICDLA RTFAREMGEA 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 0.000 176.416 176.300 0.194 0.000 1.140 46 M CA 0.000 55.379 55.300 0.131 0.000 0.988 46 M CB 0.000 32.671 32.600 0.118 0.000 1.302 47 P HA 0.487 nan 4.420 nan 0.000 0.272 47 P C -0.065 177.247 177.300 0.020 0.000 1.248 47 P CA 0.713 63.848 63.100 0.058 0.000 0.799 47 P CB 0.289 32.009 31.700 0.033 0.000 0.997 48 T N -2.072 112.452 114.554 -0.050 0.000 2.918 48 T HA 0.634 4.984 4.350 0.000 0.000 0.286 48 T C -0.527 174.138 174.700 -0.058 0.000 1.026 48 T CA -0.819 61.210 62.100 -0.117 0.000 1.031 48 T CB 1.348 70.103 68.868 -0.190 0.000 1.046 48 T HN 0.354 nan 8.240 nan 0.000 0.479 49 L N 1.919 123.114 121.223 -0.045 0.000 2.370 49 L HA 0.754 5.094 4.340 0.000 0.000 0.266 49 L C -1.568 175.296 176.870 -0.010 0.000 1.002 49 L CA -1.193 53.638 54.840 -0.016 0.000 0.818 49 L CB 2.011 44.081 42.059 0.019 0.000 1.325 49 L HN 0.818 nan 8.230 nan 0.000 0.418 50 L N 4.967 126.185 121.223 -0.009 0.000 2.372 50 L HA 0.576 4.916 4.340 0.000 0.000 0.273 50 L C -1.056 175.829 176.870 0.025 0.000 0.989 50 L CA -0.403 54.437 54.840 -0.000 0.000 0.841 50 L CB 1.333 43.373 42.059 -0.032 0.000 1.225 50 L HN 0.805 nan 8.230 nan 0.000 0.414 51 R N 3.454 124.007 120.500 0.089 0.000 2.407 51 R HA 0.731 5.071 4.340 0.000 0.000 0.303 51 R C -1.124 175.249 176.300 0.122 0.000 0.981 51 R CA -0.620 55.562 56.100 0.137 0.000 0.905 51 R CB 2.350 32.800 30.300 0.250 0.000 1.099 51 R HN 0.436 nan 8.270 nan 0.000 0.459 52 V N 4.069 124.022 119.914 0.065 0.000 2.524 52 V HA 0.269 4.389 4.120 0.000 0.000 0.297 52 V C -1.330 174.833 176.094 0.115 0.000 1.035 52 V CA -0.967 61.398 62.300 0.109 0.000 0.867 52 V CB 1.211 33.057 31.823 0.039 0.000 1.004 52 V HN 0.629 nan 8.190 nan 0.000 0.426 53 Y N 4.581 125.015 120.300 0.224 0.000 2.367 53 Y HA 0.530 5.080 4.550 -0.000 0.000 0.342 53 Y C 0.342 176.354 175.900 0.186 0.000 0.979 53 Y CA -1.136 57.089 58.100 0.208 0.000 1.161 53 Y CB 1.122 39.659 38.460 0.128 0.000 1.155 53 Y HN 0.393 nan 8.280 nan 0.000 0.503 54 I N 4.464 125.211 120.570 0.295 0.000 2.322 54 I HA 0.183 4.353 4.170 0.000 0.000 0.292 54 I C 0.112 176.366 176.117 0.228 0.000 1.060 54 I CA -0.099 61.349 61.300 0.248 0.000 1.309 54 I CB 0.213 38.358 38.000 0.241 0.000 1.415 54 I HN 0.676 nan 8.210 nan 0.000 0.492 55 D N 3.482 123.998 120.400 0.195 0.000 2.614 55 D HA 0.806 5.446 4.640 0.000 0.000 0.264 55 D C -0.148 176.114 176.300 -0.063 0.000 1.092 55 D CA 0.021 54.096 54.000 0.125 0.000 1.071 55 D CB 3.277 44.200 40.800 0.206 0.000 1.443 55 D HN 0.677 nan 8.370 nan 0.000 0.528 56 G N 0.278 108.821 108.800 -0.429 0.000 2.359 56 G HA2 0.079 4.039 3.960 0.000 0.000 0.303 56 G HA3 0.079 4.039 3.960 0.000 0.000 0.303 56 G C -3.095 171.297 174.900 -0.847 0.000 1.293 56 G CA -0.998 43.503 45.100 -0.999 0.000 0.964 56 G HN 0.320 nan 8.290 nan 0.000 0.531 57 P HA 0.227 nan 4.420 nan 0.000 0.269 57 P C -0.101 177.297 177.300 0.163 0.000 1.215 57 P CA -0.152 62.958 63.100 0.016 0.000 0.780 57 P CB 0.188 31.987 31.700 0.164 0.000 0.898 58 H N 0.493 119.689 119.070 0.211 0.000 2.607 58 H HA 0.347 4.903 4.556 0.000 0.000 0.367 58 H C 1.212 176.669 175.328 0.215 0.000 1.181 58 H CA -0.363 55.795 56.048 0.183 0.000 1.402 58 H CB -0.474 29.430 29.762 0.237 0.000 1.474 58 H HN 0.788 nan 8.280 nan 0.000 0.596 59 G N 1.288 110.160 108.800 0.120 0.000 2.132 59 G HA2 -0.253 3.707 3.960 0.000 0.000 0.234 59 G HA3 -0.253 3.707 3.960 0.000 0.000 0.234 59 G C 0.691 175.493 174.900 -0.164 0.000 0.989 59 G CA 0.371 45.501 45.100 0.050 0.000 0.676 59 G HN 0.588 nan 8.290 nan 0.000 0.522 60 M N -0.189 119.180 119.600 -0.384 0.000 2.382 60 M HA 0.341 4.821 4.480 0.000 0.000 0.247 60 M C 1.833 177.789 176.300 -0.572 0.000 1.104 60 M CA 1.151 56.042 55.300 -0.682 0.000 1.030 60 M CB 0.606 32.612 32.600 -0.991 0.000 1.424 60 M HN 1.210 nan 8.290 nan 0.000 0.486 61 G N 1.182 109.791 108.800 -0.317 0.000 2.138 61 G HA2 -0.217 3.743 3.960 0.000 0.000 0.193 61 G HA3 -0.217 3.743 3.960 0.000 0.000 0.193 61 G C 0.692 175.578 174.900 -0.023 0.000 0.998 61 G CA 0.302 45.334 45.100 -0.114 0.000 0.668 61 G HN 0.367 nan 8.290 nan 0.000 0.516 62 K N 0.132 120.458 120.400 -0.123 0.000 1.977 62 K HA -0.143 4.177 4.320 0.000 0.000 0.218 62 K C 3.011 179.699 176.600 0.148 0.000 1.051 62 K CA 2.630 58.967 56.287 0.082 0.000 0.953 62 K CB -0.593 31.942 32.500 0.058 0.000 0.727 62 K HN 0.616 nan 8.250 nan 0.000 0.445 63 T N -0.699 113.938 114.554 0.138 0.000 2.597 63 T HA -0.249 4.101 4.350 0.000 0.000 0.267 63 T C 2.094 176.831 174.700 0.062 0.000 1.053 63 T CA 2.330 64.527 62.100 0.161 0.000 1.165 63 T CB -1.209 67.761 68.868 0.170 0.000 0.863 63 T HN 0.142 nan 8.240 nan 0.000 0.427 64 T N 2.039 116.626 114.554 0.055 0.000 2.594 64 T HA -0.217 4.133 4.350 0.000 0.000 0.266 64 T C 2.305 177.008 174.700 0.004 0.000 1.070 64 T CA 3.048 65.163 62.100 0.025 0.000 1.166 64 T CB -1.274 67.616 68.868 0.038 0.000 0.862 64 T HN 0.884 nan 8.240 nan 0.000 0.436 65 T N 0.420 115.007 114.554 0.056 0.000 2.995 65 T HA -0.088 4.262 4.350 0.000 0.000 0.269 65 T C 2.121 176.798 174.700 -0.039 0.000 1.091 65 T CA 1.773 63.892 62.100 0.031 0.000 1.128 65 T CB -0.691 68.234 68.868 0.095 0.000 0.891 65 T HN 0.607 nan 8.240 nan 0.000 0.492 66 T N 0.291 114.807 114.554 -0.064 0.000 2.812 66 T HA -0.080 4.270 4.350 0.000 0.000 0.264 66 T C 2.091 176.534 174.700 -0.430 0.000 1.042 66 T CA 1.040 63.028 62.100 -0.188 0.000 1.140 66 T CB -0.623 68.191 68.868 -0.089 0.000 0.870 66 T HN 0.503 nan 8.240 nan 0.000 0.445 67 Q N 0.527 120.041 119.800 -0.477 0.000 2.181 67 Q HA 0.075 4.415 4.340 0.000 0.000 0.205 67 Q C 2.219 178.079 176.000 -0.233 0.000 0.980 67 Q CA 0.808 56.351 55.803 -0.434 0.000 0.862 67 Q CB -0.332 28.247 28.738 -0.264 0.000 0.905 67 Q HN 0.354 nan 8.270 nan 0.000 0.429 68 L N 0.341 121.467 121.223 -0.161 0.000 2.456 68 L HA -0.105 4.235 4.340 0.000 0.000 0.224 68 L C 1.852 178.662 176.870 -0.101 0.000 1.148 68 L CA 1.229 56.007 54.840 -0.102 0.000 0.825 68 L CB -0.430 41.587 42.059 -0.070 0.000 0.937 68 L HN 0.377 nan 8.230 nan 0.000 0.450 69 L N -1.307 119.838 121.223 -0.129 0.000 2.200 69 L HA 0.152 4.492 4.340 0.000 0.000 0.200 69 L C 0.642 177.454 176.870 -0.096 0.000 1.072 69 L CA 0.657 55.435 54.840 -0.103 0.000 0.787 69 L CB 0.478 42.478 42.059 -0.100 0.000 0.957 69 L HN 0.140 nan 8.230 nan 0.000 0.459 78 I N 0.322 120.862 120.570 -0.050 0.000 2.686 78 I HA 0.388 4.558 4.170 0.000 0.000 0.280 78 I C -1.868 174.216 176.117 -0.054 0.000 1.322 78 I CA -0.547 60.718 61.300 -0.058 0.000 1.107 78 I CB 1.311 39.281 38.000 -0.050 0.000 1.366 78 I HN -0.024 nan 8.210 nan 0.000 0.443 79 V N 6.361 126.225 119.914 -0.083 0.000 2.732 79 V HA 0.455 4.575 4.120 0.000 0.000 0.310 79 V C -0.999 175.044 176.094 -0.085 0.000 1.053 79 V CA -0.742 61.508 62.300 -0.083 0.000 0.957 79 V CB 1.769 33.513 31.823 -0.133 0.000 1.018 79 V HN 0.609 nan 8.190 nan 0.000 0.452 80 Y N 2.471 122.658 120.300 -0.188 0.000 2.328 80 Y HA 0.633 5.183 4.550 0.000 0.000 0.333 80 Y C -0.447 175.321 175.900 -0.220 0.000 0.958 80 Y CA -1.116 56.866 58.100 -0.198 0.000 1.167 80 Y CB 1.599 39.996 38.460 -0.106 0.000 1.151 80 Y HN 0.401 nan 8.280 nan 0.000 0.470 81 V N 9.983 129.420 119.914 -0.795 0.000 2.353 81 V HA 0.286 4.406 4.120 0.000 0.000 0.264 81 V C -1.890 173.664 176.094 -0.901 0.000 1.049 81 V CA -1.552 60.278 62.300 -0.784 0.000 0.896 81 V CB 0.283 31.550 31.823 -0.928 0.000 1.025 81 V HN 0.676 nan 8.190 nan 0.000 0.475 82 P HA 0.115 nan 4.420 nan 0.000 0.277 82 P C -0.255 177.032 177.300 -0.022 0.000 1.276 82 P CA -0.533 62.291 63.100 -0.460 0.000 0.788 82 P CB 0.996 32.628 31.700 -0.112 0.000 1.114 83 E N 1.366 121.589 120.200 0.038 0.000 2.299 83 E HA 0.085 4.435 4.350 0.000 0.000 0.272 83 E C -1.527 174.943 176.600 -0.216 0.000 1.043 83 E CA -2.050 54.359 56.400 0.015 0.000 0.895 83 E CB 0.123 29.867 29.700 0.074 0.000 1.011 83 E HN 0.228 nan 8.360 nan 0.000 0.432 84 P HA -0.080 nan 4.420 nan 0.000 0.246 84 P C 0.443 177.111 177.300 -1.053 0.000 1.675 84 P CA 0.112 62.792 63.100 -0.700 0.000 0.908 84 P CB -0.013 31.300 31.700 -0.644 0.000 1.890 85 M N 1.136 120.333 119.600 -0.672 0.000 2.149 85 M HA -0.132 4.348 4.480 0.000 0.000 0.261 85 M C 1.587 177.772 176.300 -0.191 0.000 1.064 85 M CA 2.144 57.227 55.300 -0.362 0.000 1.102 85 M CB -1.314 31.223 32.600 -0.104 0.000 1.369 85 M HN -0.045 nan 8.290 nan 0.000 0.408 86 T N -1.170 113.267 114.554 -0.194 0.000 2.867 86 T HA -0.163 4.187 4.350 0.000 0.000 0.268 86 T C 1.503 176.138 174.700 -0.110 0.000 1.057 86 T CA 1.449 63.478 62.100 -0.118 0.000 1.136 86 T CB -0.602 68.197 68.868 -0.116 0.000 0.874 86 T HN 0.470 nan 8.240 nan 0.000 0.466 87 Y N 0.639 120.778 120.300 -0.269 0.000 2.163 87 Y HA -0.123 4.427 4.550 0.000 0.000 0.288 87 Y C 2.029 177.949 175.900 0.034 0.000 1.136 87 Y CA 1.090 59.085 58.100 -0.174 0.000 1.147 87 Y CB -0.285 38.007 38.460 -0.280 0.000 0.987 87 Y HN 0.169 nan 8.280 nan 0.000 0.509 88 W N 0.559 121.855 121.300 -0.007 0.000 2.358 88 W HA -0.129 4.531 4.660 -0.000 0.000 0.303 88 W C 2.380 178.846 176.519 -0.088 0.000 1.208 88 W CA 1.172 58.491 57.345 -0.042 0.000 1.274 88 W CB -1.020 28.447 29.460 0.011 0.000 1.138 88 W HN 0.079 nan 8.180 nan 0.000 0.515 89 R N -0.762 119.826 120.500 0.147 0.000 2.127 89 R HA 0.022 4.362 4.340 0.000 0.000 0.217 89 R C 1.662 177.952 176.300 -0.016 0.000 1.074 89 R CA 1.395 57.531 56.100 0.059 0.000 0.991 89 R CB -0.288 30.041 30.300 0.049 0.000 0.895 89 R HN 0.165 nan 8.270 nan 0.000 0.450 90 V N -0.469 119.403 119.914 -0.070 0.000 3.177 90 V HA -0.000 4.120 4.120 0.000 0.000 0.220 90 V C 2.052 178.042 176.094 -0.174 0.000 1.395 90 V CA 0.062 62.303 62.300 -0.098 0.000 1.317 90 V CB -0.193 31.589 31.823 -0.069 0.000 1.148 90 V HN 0.016 nan 8.190 nan 0.000 0.499 91 L N 1.304 122.378 121.223 -0.248 0.000 1.955 91 L HA -0.061 4.279 4.340 0.000 0.000 0.213 91 L C 2.610 179.146 176.870 -0.557 0.000 1.072 91 L CA 2.458 57.101 54.840 -0.328 0.000 0.755 91 L CB -1.234 40.700 42.059 -0.208 0.000 0.888 91 L HN 0.521 nan 8.230 nan 0.000 0.432 92 G N -1.087 106.964 108.800 -1.249 0.000 2.403 92 G HA2 0.263 4.223 3.960 0.000 0.000 0.216 92 G HA3 0.263 4.223 3.960 0.000 0.000 0.216 92 G C 0.459 175.150 174.900 -0.348 0.000 1.154 92 G CA 0.788 45.299 45.100 -0.982 0.000 0.784 92 G HN 0.553 nan 8.290 nan 0.000 0.538 93 A N -1.373 121.279 122.820 -0.281 0.000 2.511 93 A HA 0.640 4.960 4.320 0.000 0.000 0.293 93 A C -0.601 176.929 177.584 -0.090 0.000 1.098 93 A CA 0.166 52.128 52.037 -0.125 0.000 0.643 93 A CB 0.259 19.218 19.000 -0.068 0.000 1.302 93 A HN 0.615 nan 8.150 nan 0.000 0.446 94 S N 1.189 116.860 115.700 -0.048 0.000 2.411 94 S HA 0.442 4.912 4.470 0.000 0.000 0.294 94 S C -0.269 174.328 174.600 -0.006 0.000 1.115 94 S CA 0.147 58.331 58.200 -0.027 0.000 1.071 94 S CB -0.407 62.781 63.200 -0.020 0.000 0.967 94 S HN 0.709 nan 8.310 nan 0.000 0.488 95 E N 3.238 123.444 120.200 0.010 0.000 2.222 95 E HA -0.159 4.192 4.350 0.000 0.000 0.189 95 E C 0.796 177.414 176.600 0.030 0.000 1.415 95 E CA 0.956 57.376 56.400 0.033 0.000 0.689 95 E CB -2.302 27.413 29.700 0.024 0.000 1.107 95 E HN 0.807 nan 8.360 nan 0.000 0.350 96 T N -0.014 114.558 114.554 0.031 0.000 2.746 96 T HA -0.110 4.240 4.350 0.000 0.000 0.267 96 T C 2.034 176.714 174.700 -0.035 0.000 1.039 96 T CA 1.307 63.397 62.100 -0.016 0.000 1.142 96 T CB 0.009 68.847 68.868 -0.051 0.000 0.866 96 T HN 0.371 nan 8.240 nan 0.000 0.444 97 I N 1.251 121.815 120.570 -0.010 0.000 2.286 97 I HA -0.204 3.966 4.170 0.000 0.000 0.248 97 I C 2.877 179.077 176.117 0.138 0.000 1.115 97 I CA 1.086 62.406 61.300 0.033 0.000 1.392 97 I CB -0.420 37.616 38.000 0.061 0.000 1.065 97 I HN 0.217 nan 8.210 nan 0.000 0.418 98 A N 0.712 123.584 122.820 0.085 0.000 1.898 98 A HA -0.260 4.060 4.320 0.000 0.000 0.216 98 A C 2.051 179.686 177.584 0.085 0.000 1.181 98 A CA 2.194 54.281 52.037 0.083 0.000 0.620 98 A CB -0.796 18.229 19.000 0.042 0.000 0.819 98 A HN 0.459 nan 8.150 nan 0.000 0.442 99 N N 0.248 118.976 118.700 0.046 0.000 2.104 99 N HA -0.124 4.616 4.740 0.000 0.000 0.190 99 N C 1.474 176.994 175.510 0.017 0.000 1.024 99 N CA 1.902 54.968 53.050 0.026 0.000 0.853 99 N CB -0.398 38.092 38.487 0.004 0.000 1.008 99 N HN 0.530 nan 8.380 nan 0.000 0.424 100 I N -0.798 119.767 120.570 -0.009 0.000 2.179 100 I HA -0.301 3.869 4.170 0.000 0.000 0.242 100 I C 1.445 177.496 176.117 -0.109 0.000 1.088 100 I CA 1.204 62.446 61.300 -0.097 0.000 1.357 100 I CB -0.356 37.523 38.000 -0.202 0.000 1.051 100 I HN 0.200 nan 8.210 nan 0.000 0.409 101 Y N 0.478 120.767 120.300 -0.018 0.000 2.314 101 Y HA -0.161 4.389 4.550 0.000 0.000 0.293 101 Y C 2.805 178.728 175.900 0.038 0.000 1.129 101 Y CA 1.342 59.448 58.100 0.011 0.000 1.201 101 Y CB -0.661 37.800 38.460 0.002 0.000 0.999 101 Y HN 0.088 nan 8.280 nan 0.000 0.541 102 T N -1.073 113.579 114.554 0.164 0.000 2.777 102 T HA -0.151 4.199 4.350 0.000 0.000 0.266 102 T C 1.922 176.696 174.700 0.124 0.000 1.040 102 T CA 1.934 64.114 62.100 0.133 0.000 1.141 102 T CB -0.477 68.443 68.868 0.086 0.000 0.868 102 T HN 0.332 nan 8.240 nan 0.000 0.444 103 T N 1.765 116.360 114.554 0.068 0.000 2.684 103 T HA -0.162 4.188 4.350 0.000 0.000 0.267 103 T C 2.097 176.817 174.700 0.034 0.000 1.036 103 T CA 1.485 63.607 62.100 0.038 0.000 1.148 103 T CB -0.325 68.549 68.868 0.009 0.000 0.863 103 T HN 0.281 nan 8.240 nan 0.000 0.436 104 Q N 0.513 120.328 119.800 0.025 0.000 2.050 104 Q HA -0.164 4.176 4.340 0.000 0.000 0.202 104 Q C 2.004 178.042 176.000 0.064 0.000 0.980 104 Q CA 1.986 57.799 55.803 0.016 0.000 0.840 104 Q CB -0.485 28.238 28.738 -0.025 0.000 0.898 104 Q HN 0.752 nan 8.270 nan 0.000 0.424 105 H N -0.322 118.766 119.070 0.030 0.000 2.353 105 H HA -0.008 4.548 4.556 0.000 0.000 0.300 105 H C 1.762 177.102 175.328 0.020 0.000 1.090 105 H CA 1.993 58.062 56.048 0.035 0.000 1.327 105 H CB 0.144 29.939 29.762 0.054 0.000 1.383 105 H HN 0.199 nan 8.280 nan 0.000 0.508 106 R N -0.091 120.420 120.500 0.017 0.000 2.115 106 R HA -0.073 4.267 4.340 0.000 0.000 0.230 106 R C 2.371 178.631 176.300 -0.066 0.000 1.111 106 R CA 1.104 57.180 56.100 -0.040 0.000 0.976 106 R CB -0.191 30.123 30.300 0.024 0.000 0.870 106 R HN 0.355 nan 8.270 nan 0.000 0.445 107 L N 1.167 122.364 121.223 -0.042 0.000 2.023 107 L HA -0.154 4.186 4.340 0.000 0.000 0.205 107 L C 1.080 177.909 176.870 -0.067 0.000 1.073 107 L CA 1.961 56.776 54.840 -0.042 0.000 0.745 107 L CB -0.621 41.422 42.059 -0.026 0.000 0.900 107 L HN 0.138 nan 8.230 nan 0.000 0.435 108 D N -0.025 120.328 120.400 -0.078 0.000 2.149 108 D HA -0.236 4.404 4.640 0.000 0.000 0.194 108 D C 2.189 178.412 176.300 -0.127 0.000 1.001 108 D CA 1.220 55.166 54.000 -0.090 0.000 0.849 108 D CB -0.049 40.706 40.800 -0.075 0.000 0.939 108 D HN 0.416 nan 8.370 nan 0.000 0.449 109 Q N -0.874 118.803 119.800 -0.206 0.000 2.432 109 Q HA 0.131 4.471 4.340 0.000 0.000 0.205 109 Q C 1.341 177.279 176.000 -0.105 0.000 0.945 109 Q CA 0.814 56.505 55.803 -0.187 0.000 0.924 109 Q CB 0.580 29.140 28.738 -0.296 0.000 1.016 109 Q HN 0.387 nan 8.270 nan 0.000 0.503 110 G N 1.503 110.253 108.800 -0.084 0.000 2.147 110 G HA2 -0.304 3.656 3.960 0.000 0.000 0.244 110 G HA3 -0.304 3.656 3.960 0.000 0.000 0.244 110 G C 0.611 175.486 174.900 -0.041 0.000 1.005 110 G CA 0.594 45.663 45.100 -0.051 0.000 0.713 110 G HN 0.432 nan 8.290 nan 0.000 0.515 111 E N -0.636 119.537 120.200 -0.047 0.000 2.274 111 E HA 0.160 4.510 4.350 0.000 0.000 0.194 111 E C 1.571 178.162 176.600 -0.014 0.000 0.996 111 E CA 1.197 57.580 56.400 -0.027 0.000 0.840 111 E CB 0.110 29.797 29.700 -0.023 0.000 0.772 111 E HN 0.918 nan 8.360 nan 0.000 0.491 112 I N -3.213 117.347 120.570 -0.016 0.000 3.264 112 I HA 0.383 4.553 4.170 0.000 0.000 0.315 112 I C -0.112 176.000 176.117 -0.009 0.000 1.154 112 I CA -1.311 59.985 61.300 -0.007 0.000 0.962 112 I CB 1.973 39.972 38.000 -0.001 0.000 1.265 112 I HN -0.245 nan 8.210 nan 0.000 0.463 113 S N 1.356 117.054 115.700 -0.003 0.000 2.693 113 S HA 0.639 5.109 4.470 0.000 0.000 0.276 113 S C 1.054 175.654 174.600 0.000 0.000 1.192 113 S CA -0.119 58.079 58.200 -0.002 0.000 0.994 113 S CB 1.584 64.785 63.200 0.002 0.000 1.012 113 S HN 1.012 nan 8.310 nan 0.000 0.550 114 A N 0.933 123.754 122.820 0.001 0.000 2.019 114 A HA 0.168 4.488 4.320 0.000 0.000 0.219 114 A C 2.027 179.620 177.584 0.016 0.000 1.164 114 A CA 1.510 53.550 52.037 0.006 0.000 0.644 114 A CB -1.601 17.402 19.000 0.006 0.000 0.805 114 A HN 1.100 nan 8.150 nan 0.000 0.449 115 G N -0.564 108.246 108.800 0.017 0.000 2.408 115 G HA2 -0.102 3.858 3.960 0.000 0.000 0.215 115 G HA3 -0.102 3.858 3.960 0.000 0.000 0.215 115 G C 1.098 176.011 174.900 0.021 0.000 1.156 115 G CA 1.043 46.156 45.100 0.022 0.000 0.793 115 G HN 0.435 nan 8.290 nan 0.000 0.535 116 D N 1.062 121.471 120.400 0.015 0.000 2.097 116 D HA 0.023 4.663 4.640 0.000 0.000 0.197 116 D C 2.823 179.133 176.300 0.016 0.000 0.984 116 D CA 1.255 55.264 54.000 0.015 0.000 0.826 116 D CB -0.399 40.407 40.800 0.010 0.000 0.973 116 D HN 0.252 nan 8.370 nan 0.000 0.460 117 A N 0.820 123.648 122.820 0.013 0.000 1.902 117 A HA -0.073 4.247 4.320 0.000 0.000 0.217 117 A C 2.267 179.863 177.584 0.019 0.000 1.181 117 A CA 2.276 54.320 52.037 0.011 0.000 0.623 117 A CB -0.838 18.164 19.000 0.003 0.000 0.818 117 A HN 0.234 nan 8.150 nan 0.000 0.443 118 A N -0.971 121.866 122.820 0.029 0.000 1.933 118 A HA 0.002 4.322 4.320 0.000 0.000 0.218 118 A C 2.289 179.905 177.584 0.053 0.000 1.175 118 A CA 1.714 53.779 52.037 0.046 0.000 0.628 118 A CB -0.900 18.132 19.000 0.054 0.000 0.814 118 A HN 0.511 nan 8.150 nan 0.000 0.444 119 V N -0.571 119.368 119.914 0.042 0.000 2.453 119 V HA -0.164 3.956 4.120 0.000 0.000 0.247 119 V C 2.512 178.630 176.094 0.041 0.000 1.048 119 V CA 1.962 64.288 62.300 0.043 0.000 1.049 119 V CB -0.127 31.715 31.823 0.032 0.000 0.672 119 V HN 0.355 nan 8.190 nan 0.000 0.457 120 V N -0.728 119.204 119.914 0.030 0.000 2.270 120 V HA -0.267 3.853 4.120 0.000 0.000 0.245 120 V C 2.387 178.493 176.094 0.020 0.000 1.043 120 V CA 2.406 64.719 62.300 0.022 0.000 1.014 120 V CB -0.621 31.210 31.823 0.014 0.000 0.645 120 V HN 0.557 nan 8.190 nan 0.000 0.447 121 M N 0.277 119.887 119.600 0.016 0.000 2.108 121 M HA -0.177 4.303 4.480 0.000 0.000 0.261 121 M C 2.071 178.390 176.300 0.031 0.000 1.066 121 M CA 2.209 57.511 55.300 0.002 0.000 1.107 121 M CB -0.961 31.639 32.600 -0.000 0.000 1.356 121 M HN 0.395 nan 8.290 nan 0.000 0.406 122 T N -1.096 113.510 114.554 0.086 0.000 2.737 122 T HA -0.107 4.243 4.350 0.000 0.000 0.265 122 T C 1.968 176.781 174.700 0.189 0.000 1.038 122 T CA 1.706 63.915 62.100 0.183 0.000 1.144 122 T CB -0.515 68.474 68.868 0.201 0.000 0.866 122 T HN 0.499 nan 8.240 nan 0.000 0.434 123 S N 0.933 116.702 115.700 0.115 0.000 2.383 123 S HA -0.115 4.355 4.470 0.000 0.000 0.229 123 S C 2.331 176.978 174.600 0.078 0.000 1.030 123 S CA 1.355 59.612 58.200 0.096 0.000 1.002 123 S CB -0.495 62.739 63.200 0.058 0.000 0.829 123 S HN 0.520 nan 8.310 nan 0.000 0.467 124 A N 1.163 124.005 122.820 0.035 0.000 1.930 124 A HA -0.079 4.241 4.320 0.000 0.000 0.217 124 A C 2.163 179.719 177.584 -0.047 0.000 1.175 124 A CA 1.341 53.368 52.037 -0.016 0.000 0.627 124 A CB -0.597 18.368 19.000 -0.057 0.000 0.815 124 A HN 0.587 nan 8.150 nan 0.000 0.443 125 Q N -0.165 119.603 119.800 -0.053 0.000 2.181 125 Q HA -0.131 4.209 4.340 0.000 0.000 0.205 125 Q C 2.033 178.014 176.000 -0.032 0.000 0.980 125 Q CA 0.961 56.677 55.803 -0.145 0.000 0.862 125 Q CB -0.543 27.977 28.738 -0.364 0.000 0.905 125 Q HN 0.633 nan 8.270 nan 0.000 0.429 126 I N 0.827 121.471 120.570 0.124 0.000 2.226 126 I HA -0.195 3.975 4.170 0.000 0.000 0.245 126 I C 1.989 178.194 176.117 0.146 0.000 1.100 126 I CA 1.374 62.791 61.300 0.195 0.000 1.374 126 I CB -1.363 36.764 38.000 0.212 0.000 1.057 126 I HN 0.171 nan 8.210 nan 0.000 0.413 127 T N 0.970 115.600 114.554 0.127 0.000 2.821 127 T HA -0.122 4.228 4.350 0.000 0.000 0.267 127 T C 1.968 176.810 174.700 0.237 0.000 1.046 127 T CA 1.080 63.308 62.100 0.213 0.000 1.139 127 T CB -0.069 68.869 68.868 0.118 0.000 0.871 127 T HN 0.134 nan 8.240 nan 0.000 0.454 128 M N 0.968 120.561 119.600 -0.012 0.000 2.175 128 M HA 0.075 4.555 4.480 0.000 0.000 0.264 128 M C 2.630 178.925 176.300 -0.009 0.000 1.063 128 M CA 1.266 56.446 55.300 -0.200 0.000 1.119 128 M CB -1.367 30.953 32.600 -0.466 0.000 1.377 128 M HN 0.387 nan 8.290 nan 0.000 0.415 129 G N -1.029 107.771 108.800 0.001 0.000 2.838 129 G HA2 -0.048 3.912 3.960 0.000 0.000 0.210 129 G HA3 -0.048 3.912 3.960 0.000 0.000 0.210 129 G C 1.534 176.403 174.900 -0.052 0.000 1.153 129 G CA -0.070 45.035 45.100 0.009 0.000 0.778 129 G HN 0.177 nan 8.290 nan 0.000 0.539 130 M N 1.396 120.974 119.600 -0.036 0.000 2.151 130 M HA -0.087 4.393 4.480 0.000 0.000 0.256 130 M C -0.422 175.742 176.300 -0.228 0.000 1.072 130 M CA 1.782 57.013 55.300 -0.115 0.000 1.090 130 M CB -1.340 31.172 32.600 -0.147 0.000 1.294 130 M HN 0.043 nan 8.290 nan 0.000 0.415 131 P HA -0.157 nan 4.420 nan 0.000 0.216 131 P C 1.005 178.379 177.300 0.124 0.000 1.150 131 P CA 1.410 64.383 63.100 -0.213 0.000 0.837 131 P CB -0.355 31.170 31.700 -0.291 0.000 0.786 132 Y N -0.588 119.804 120.300 0.153 0.000 2.314 132 Y HA 0.051 4.601 4.550 0.000 0.000 0.293 132 Y C 2.505 178.425 175.900 0.034 0.000 1.129 132 Y CA 0.213 58.371 58.100 0.096 0.000 1.201 132 Y CB -1.808 36.702 38.460 0.084 0.000 0.999 132 Y HN -0.093 nan 8.280 nan 0.000 0.541 133 A N 0.436 123.353 122.820 0.162 0.000 1.855 133 A HA -0.125 4.195 4.320 0.000 0.000 0.215 133 A C 2.393 180.022 177.584 0.075 0.000 1.191 133 A CA 2.333 54.429 52.037 0.097 0.000 0.613 133 A CB -1.345 17.705 19.000 0.084 0.000 0.829 133 A HN 0.288 nan 8.150 nan 0.000 0.442 134 V N -2.206 117.746 119.914 0.064 0.000 2.407 134 V HA -0.198 3.922 4.120 0.000 0.000 0.248 134 V C 2.231 178.385 176.094 0.100 0.000 1.055 134 V CA 2.645 64.985 62.300 0.067 0.000 1.049 134 V CB -2.034 29.814 31.823 0.042 0.000 0.662 134 V HN 0.432 nan 8.190 nan 0.000 0.455 135 T N 0.634 115.271 114.554 0.140 0.000 2.652 135 T HA -0.253 4.097 4.350 0.000 0.000 0.267 135 T C 1.675 176.442 174.700 0.113 0.000 1.039 135 T CA 2.387 64.575 62.100 0.146 0.000 1.153 135 T CB -0.566 68.388 68.868 0.145 0.000 0.863 135 T HN 0.753 nan 8.240 nan 0.000 0.428 136 D N 0.844 121.287 120.400 0.072 0.000 2.117 136 D HA -0.057 4.583 4.640 0.000 0.000 0.197 136 D C 2.234 178.570 176.300 0.060 0.000 0.987 136 D CA 1.167 55.185 54.000 0.031 0.000 0.829 136 D CB -0.254 40.520 40.800 -0.043 0.000 0.961 136 D HN 0.351 nan 8.370 nan 0.000 0.460 137 A N -0.229 122.628 122.820 0.062 0.000 1.902 137 A HA -0.118 4.202 4.320 0.000 0.000 0.217 137 A C 2.418 180.049 177.584 0.080 0.000 1.181 137 A CA 1.473 53.547 52.037 0.061 0.000 0.623 137 A CB -0.774 18.258 19.000 0.053 0.000 0.818 137 A HN 0.243 nan 8.150 nan 0.000 0.443 138 V N -0.817 119.157 119.914 0.101 0.000 2.667 138 V HA -0.130 3.990 4.120 0.000 0.000 0.252 138 V C 2.373 178.594 176.094 0.212 0.000 1.065 138 V CA 1.659 64.038 62.300 0.133 0.000 1.083 138 V CB -0.306 31.592 31.823 0.125 0.000 0.692 138 V HN 0.526 nan 8.190 nan 0.000 0.468 139 L N 0.307 121.645 121.223 0.192 0.000 2.162 139 L HA 0.181 4.521 4.340 0.000 0.000 0.205 139 L C 2.498 179.514 176.870 0.244 0.000 1.086 139 L CA 1.790 56.778 54.840 0.247 0.000 0.778 139 L CB -0.806 41.362 42.059 0.183 0.000 0.928 139 L HN 0.210 nan 8.230 nan 0.000 0.446 140 A N 1.115 124.024 122.820 0.147 0.000 1.909 140 A HA -0.226 4.094 4.320 0.000 0.000 0.221 140 A C -0.049 177.581 177.584 0.078 0.000 1.223 140 A CA 2.481 54.579 52.037 0.102 0.000 0.658 140 A CB -2.369 16.670 19.000 0.065 0.000 0.831 140 A HN 0.487 nan 8.150 nan 0.000 0.462 141 P HA -0.134 nan 4.420 nan 0.000 0.225 141 P C 0.481 177.720 177.300 -0.101 0.000 1.148 141 P CA 1.602 64.662 63.100 -0.066 0.000 0.779 141 P CB -0.358 31.256 31.700 -0.144 0.000 0.780 142 H N -1.087 118.014 119.070 0.053 0.000 2.512 142 H HA 0.104 4.660 4.556 0.000 0.000 0.279 142 H C 1.036 176.404 175.328 0.066 0.000 0.999 142 H CA -0.072 56.009 56.048 0.055 0.000 1.283 142 H CB -0.119 29.676 29.762 0.055 0.000 1.421 142 H HN 0.043 nan 8.280 nan 0.000 0.554 143 I N 1.761 122.439 120.570 0.181 0.000 2.471 143 I HA 0.110 4.280 4.170 0.000 0.000 0.286 143 I C 1.298 177.487 176.117 0.119 0.000 1.079 143 I CA 0.388 61.776 61.300 0.146 0.000 1.398 143 I CB 0.694 38.777 38.000 0.139 0.000 1.403 143 I HN 0.235 nan 8.210 nan 0.000 0.530 144 G N 4.612 113.490 108.800 0.131 0.000 2.940 144 G HA2 0.616 4.576 3.960 0.000 0.000 0.164 144 G HA3 0.616 4.576 3.960 0.000 0.000 0.164 144 G C 0.035 175.015 174.900 0.133 0.000 1.326 144 G CA -0.463 44.713 45.100 0.127 0.000 1.020 144 G HN 0.709 nan 8.290 nan 0.000 0.586 145 G N -0.869 108.020 108.800 0.149 0.000 2.507 145 G HA2 0.477 4.437 3.960 0.000 0.000 0.271 145 G HA3 0.477 4.437 3.960 0.000 0.000 0.271 145 G C -0.167 174.858 174.900 0.210 0.000 1.189 145 G CA -0.353 44.835 45.100 0.147 0.000 0.859 145 G HN 0.531 nan 8.290 nan 0.000 0.542 146 E N -0.370 119.921 120.200 0.152 0.000 2.437 146 E HA 0.194 4.544 4.350 0.000 0.000 0.263 146 E C 0.912 177.611 176.600 0.165 0.000 1.030 146 E CA 0.357 56.832 56.400 0.124 0.000 0.934 146 E CB 0.948 30.706 29.700 0.098 0.000 0.943 146 E HN 0.472 nan 8.360 nan 0.000 0.444 147 A N 2.591 125.445 122.820 0.058 0.000 2.308 147 A HA 0.353 4.673 4.320 0.000 0.000 0.217 147 A C 0.610 178.223 177.584 0.049 0.000 1.216 147 A CA 0.747 52.794 52.037 0.015 0.000 0.864 147 A CB 0.364 19.198 19.000 -0.276 0.000 0.902 147 A HN 0.627 nan 8.150 nan 0.000 0.499 155 P HA 0.385 nan 4.420 nan 0.000 0.268 155 P C 0.994 178.270 177.300 -0.040 0.000 1.208 155 P CA 0.631 63.701 63.100 -0.050 0.000 0.777 155 P CB 1.131 32.801 31.700 -0.051 0.000 0.875 156 A N 1.953 124.751 122.820 -0.037 0.000 2.067 156 A HA 0.110 4.430 4.320 0.000 0.000 0.217 156 A C 0.783 178.348 177.584 -0.031 0.000 1.156 156 A CA 0.917 52.938 52.037 -0.027 0.000 0.683 156 A CB -0.375 18.615 19.000 -0.017 0.000 0.808 156 A HN 0.520 nan 8.150 nan 0.000 0.455 157 L N -1.820 119.381 121.223 -0.037 0.000 2.513 157 L HA 0.516 4.856 4.340 0.000 0.000 0.261 157 L C -1.313 175.525 176.870 -0.052 0.000 0.945 157 L CA 0.105 54.917 54.840 -0.047 0.000 0.848 157 L CB 2.234 44.264 42.059 -0.049 0.000 1.334 157 L HN -0.091 nan 8.230 nan 0.000 0.407 158 T N 5.416 119.931 114.554 -0.065 0.000 2.786 158 T HA 0.528 4.878 4.350 0.000 0.000 0.283 158 T C -0.717 173.916 174.700 -0.111 0.000 0.992 158 T CA -0.203 61.855 62.100 -0.070 0.000 0.954 158 T CB 0.805 69.635 68.868 -0.063 0.000 0.934 158 T HN 0.480 nan 8.240 nan 0.000 0.440 159 L N 5.095 126.237 121.223 -0.135 0.000 2.276 159 L HA 0.560 4.900 4.340 0.000 0.000 0.286 159 L C -0.669 175.994 176.870 -0.345 0.000 1.024 159 L CA -0.691 53.964 54.840 -0.309 0.000 0.826 159 L CB 0.657 42.515 42.059 -0.335 0.000 1.211 159 L HN 0.579 nan 8.230 nan 0.000 0.422 160 I N 4.256 124.623 120.570 -0.337 0.000 2.336 160 I HA 0.297 4.467 4.170 0.000 0.000 0.292 160 I C -0.676 175.243 176.117 -0.329 0.000 0.991 160 I CA -0.297 60.911 61.300 -0.152 0.000 1.227 160 I CB 1.144 39.179 38.000 0.059 0.000 1.366 160 I HN 0.363 nan 8.210 nan 0.000 0.466 161 F N 3.679 123.487 119.950 -0.237 0.000 2.507 161 F HA 0.286 4.813 4.527 -0.000 0.000 0.327 161 F C 0.554 176.297 175.800 -0.094 0.000 1.068 161 F CA -0.808 57.023 58.000 -0.283 0.000 0.965 161 F CB 1.103 39.861 39.000 -0.403 0.000 1.192 161 F HN 0.337 nan 8.300 nan 0.000 0.476 162 D N 4.002 124.446 120.400 0.073 0.000 2.479 162 D HA 0.312 4.952 4.640 0.000 0.000 0.218 162 D C -0.366 176.023 176.300 0.149 0.000 1.131 162 D CA 0.113 54.205 54.000 0.153 0.000 0.916 162 D CB -0.014 40.854 40.800 0.113 0.000 1.022 162 D HN 0.602 nan 8.370 nan 0.000 0.515 163 R N 1.199 121.790 120.500 0.151 0.000 1.324 163 R HA -0.156 4.184 4.340 0.000 0.000 0.434 163 R C -0.489 175.770 176.300 -0.069 0.000 1.325 163 R CA -0.198 55.915 56.100 0.021 0.000 1.172 163 R CB -0.809 29.424 30.300 -0.112 0.000 3.276 163 R HN 0.603 nan 8.270 nan 0.000 0.517 164 H N 2.482 121.459 119.070 -0.154 0.000 2.567 164 H HA 0.268 4.824 4.556 0.000 0.000 0.345 164 H C -1.841 173.318 175.328 -0.283 0.000 1.169 164 H CA -2.142 53.758 56.048 -0.247 0.000 1.227 164 H CB 2.001 31.564 29.762 -0.331 0.000 1.607 164 H HN 0.190 nan 8.280 nan 0.000 0.534 165 P HA -0.167 nan 4.420 nan 0.000 0.216 165 P C 1.695 179.085 177.300 0.150 0.000 1.150 165 P CA 2.083 65.144 63.100 -0.065 0.000 0.843 165 P CB -0.126 31.457 31.700 -0.196 0.000 0.787 166 I N -3.992 116.757 120.570 0.298 0.000 2.657 166 I HA -0.178 3.992 4.170 0.000 0.000 0.261 166 I C 1.904 178.099 176.117 0.129 0.000 1.212 166 I CA 1.476 62.874 61.300 0.164 0.000 1.453 166 I CB -0.946 37.094 38.000 0.067 0.000 1.092 166 I HN -0.178 nan 8.210 nan 0.000 0.452 167 A N 1.545 124.478 122.820 0.188 0.000 1.898 167 A HA 0.094 4.414 4.320 0.000 0.000 0.216 167 A C 2.504 180.283 177.584 0.324 0.000 1.181 167 A CA 1.772 53.987 52.037 0.296 0.000 0.620 167 A CB -0.762 18.446 19.000 0.347 0.000 0.819 167 A HN 0.597 nan 8.150 nan 0.000 0.442 168 A N -1.281 121.706 122.820 0.278 0.000 2.095 168 A HA 0.403 4.723 4.320 0.000 0.000 0.212 168 A C 1.758 179.350 177.584 0.013 0.000 1.162 168 A CA 0.573 52.720 52.037 0.183 0.000 0.753 168 A CB -0.182 18.989 19.000 0.284 0.000 0.840 168 A HN 0.393 nan 8.150 nan 0.000 0.468 169 L N -1.082 120.188 121.223 0.079 0.000 2.607 169 L HA 0.245 4.585 4.340 0.000 0.000 0.228 169 L C 1.508 178.421 176.870 0.070 0.000 1.123 169 L CA 0.117 55.003 54.840 0.076 0.000 0.890 169 L CB 0.619 42.784 42.059 0.175 0.000 1.103 169 L HN 0.476 nan 8.230 nan 0.000 0.468 170 L N -2.942 118.297 121.223 0.027 0.000 2.376 170 L HA 0.127 4.467 4.340 0.000 0.000 0.153 170 L C 1.973 178.811 176.870 -0.053 0.000 1.272 170 L CA 0.918 55.763 54.840 0.009 0.000 1.005 170 L CB -0.479 41.574 42.059 -0.011 0.000 2.027 170 L HN -0.062 nan 8.230 nan 0.000 0.495 171 C N 0.345 119.570 119.300 -0.125 0.000 2.388 171 C HA -0.180 4.280 4.460 0.000 0.000 0.277 171 C C 2.526 177.351 174.990 -0.275 0.000 1.210 171 C CA 1.597 60.434 59.018 -0.302 0.000 1.743 171 C CB -1.344 26.065 27.740 -0.552 0.000 2.047 171 C HN 0.661 nan 8.230 nan 0.000 0.458 172 Y N 1.079 121.342 120.300 -0.061 0.000 2.242 172 Y HA -0.045 4.505 4.550 0.000 0.000 0.291 172 Y C -0.004 175.838 175.900 -0.096 0.000 1.137 172 Y CA 1.663 59.724 58.100 -0.064 0.000 1.181 172 Y CB -1.834 36.576 38.460 -0.083 0.000 0.989 172 Y HN 0.322 nan 8.280 nan 0.000 0.527 173 P HA -0.167 nan 4.420 nan 0.000 0.217 173 P C 1.392 178.718 177.300 0.043 0.000 1.150 173 P CA 2.176 65.250 63.100 -0.044 0.000 0.832 173 P CB -0.088 31.516 31.700 -0.161 0.000 0.787 174 A N 0.071 122.903 122.820 0.020 0.000 1.902 174 A HA -0.145 4.175 4.320 0.000 0.000 0.217 174 A C 2.292 179.890 177.584 0.024 0.000 1.181 174 A CA 2.159 54.219 52.037 0.037 0.000 0.623 174 A CB -1.595 17.379 19.000 -0.043 0.000 0.818 174 A HN 0.195 nan 8.150 nan 0.000 0.443 175 A N -0.775 122.010 122.820 -0.059 0.000 1.930 175 A HA -0.095 4.225 4.320 0.000 0.000 0.217 175 A C 2.155 179.717 177.584 -0.036 0.000 1.175 175 A CA 1.242 53.233 52.037 -0.076 0.000 0.627 175 A CB -0.375 18.547 19.000 -0.131 0.000 0.815 175 A HN 0.358 nan 8.150 nan 0.000 0.443 176 R N -1.489 119.014 120.500 0.004 0.000 2.148 176 R HA -0.099 4.241 4.340 0.000 0.000 0.227 176 R C 1.900 178.213 176.300 0.020 0.000 1.103 176 R CA 1.377 57.478 56.100 0.001 0.000 0.983 176 R CB -0.961 29.342 30.300 0.005 0.000 0.874 176 R HN 0.780 nan 8.270 nan 0.000 0.451 177 Y N 0.927 121.201 120.300 -0.043 0.000 2.163 177 Y HA -0.134 4.416 4.550 0.000 0.000 0.288 177 Y C 1.719 177.580 175.900 -0.065 0.000 1.136 177 Y CA 1.022 59.096 58.100 -0.044 0.000 1.147 177 Y CB -0.473 37.954 38.460 -0.054 0.000 0.987 177 Y HN -0.131 nan 8.280 nan 0.000 0.509 178 L N 0.307 121.272 121.223 -0.430 0.000 2.549 178 L HA -0.122 4.218 4.340 0.000 0.000 0.230 178 L C 1.529 178.221 176.870 -0.297 0.000 1.162 178 L CA 1.261 55.817 54.840 -0.473 0.000 0.834 178 L CB -0.739 41.169 42.059 -0.253 0.000 0.947 178 L HN 0.400 nan 8.230 nan 0.000 0.452 179 M N -1.844 117.631 119.600 -0.208 0.000 2.333 179 M HA 0.323 4.803 4.480 0.000 0.000 0.257 179 M C 1.402 177.630 176.300 -0.119 0.000 1.078 179 M CA 0.618 55.840 55.300 -0.131 0.000 1.005 179 M CB -0.354 32.198 32.600 -0.080 0.000 1.444 179 M HN 0.271 nan 8.290 nan 0.000 0.496 180 G N 1.417 110.123 108.800 -0.157 0.000 2.160 180 G HA2 -0.248 3.712 3.960 0.000 0.000 0.251 180 G HA3 -0.248 3.712 3.960 0.000 0.000 0.251 180 G C 0.587 175.468 174.900 -0.032 0.000 1.008 180 G CA 0.719 45.762 45.100 -0.097 0.000 0.724 180 G HN 0.562 nan 8.290 nan 0.000 0.514 181 S N -1.954 113.737 115.700 -0.015 0.000 2.650 181 S HA 0.700 5.170 4.470 0.000 0.000 0.240 181 S C 0.169 174.796 174.600 0.045 0.000 1.007 181 S CA 0.554 58.758 58.200 0.007 0.000 0.984 181 S CB 0.536 63.727 63.200 -0.015 0.000 0.910 181 S HN 0.799 nan 8.310 nan 0.000 0.509 182 M N 2.785 122.439 119.600 0.090 0.000 2.324 182 M HA 0.415 4.895 4.480 0.000 0.000 0.288 182 M C -0.749 175.671 176.300 0.200 0.000 1.097 182 M CA -0.098 55.286 55.300 0.140 0.000 0.928 182 M CB 2.226 34.918 32.600 0.152 0.000 1.648 182 M HN 0.269 nan 8.290 nan 0.000 0.460 183 T N 1.686 116.329 114.554 0.149 0.000 2.913 183 T HA 0.449 4.799 4.350 0.000 0.000 0.297 183 T C -1.970 172.757 174.700 0.046 0.000 1.029 183 T CA -1.326 60.844 62.100 0.117 0.000 1.104 183 T CB 0.696 69.606 68.868 0.069 0.000 0.964 183 T HN 0.597 nan 8.240 nan 0.000 0.532 184 P HA -0.105 nan 4.420 nan 0.000 0.222 184 P C 1.030 178.254 177.300 -0.126 0.000 1.147 184 P CA 0.996 63.911 63.100 -0.308 0.000 0.790 184 P CB 0.214 31.597 31.700 -0.529 0.000 0.780 185 Q N 0.152 119.888 119.800 -0.106 0.000 2.123 185 Q HA 0.016 4.356 4.340 0.000 0.000 0.199 185 Q C 2.487 178.523 176.000 0.059 0.000 0.966 185 Q CA 1.722 57.512 55.803 -0.022 0.000 0.845 185 Q CB -1.034 27.736 28.738 0.054 0.000 0.907 185 Q HN 0.207 nan 8.270 nan 0.000 0.439 186 A N 0.119 122.980 122.820 0.068 0.000 1.898 186 A HA -0.135 4.185 4.320 0.000 0.000 0.216 186 A C 2.282 179.999 177.584 0.221 0.000 1.181 186 A CA 1.377 53.473 52.037 0.098 0.000 0.620 186 A CB -0.775 18.329 19.000 0.173 0.000 0.819 186 A HN 0.216 nan 8.150 nan 0.000 0.442 187 V N 0.180 120.239 119.914 0.241 0.000 2.287 187 V HA -0.261 3.859 4.120 0.000 0.000 0.248 187 V C 2.466 178.684 176.094 0.207 0.000 1.053 187 V CA 2.005 64.485 62.300 0.301 0.000 1.027 187 V CB -0.769 31.193 31.823 0.231 0.000 0.646 187 V HN 0.571 nan 8.190 nan 0.000 0.447 188 L N -0.145 121.113 121.223 0.058 0.000 2.376 188 L HA -0.022 4.318 4.340 0.000 0.000 0.219 188 L C 2.557 179.432 176.870 0.008 0.000 1.133 188 L CA 0.896 55.701 54.840 -0.059 0.000 0.816 188 L CB -0.636 41.339 42.059 -0.140 0.000 0.933 188 L HN 0.355 nan 8.230 nan 0.000 0.449 189 A N -0.123 122.700 122.820 0.005 0.000 1.929 189 A HA -0.131 4.189 4.320 0.000 0.000 0.216 189 A C 1.929 179.438 177.584 -0.125 0.000 1.176 189 A CA 1.109 53.090 52.037 -0.094 0.000 0.628 189 A CB -0.505 18.375 19.000 -0.199 0.000 0.816 189 A HN 0.275 nan 8.150 nan 0.000 0.444 190 F N -0.347 119.617 119.950 0.024 0.000 2.163 190 F HA -0.095 4.432 4.527 0.000 0.000 0.297 190 F C 2.423 178.233 175.800 0.017 0.000 1.094 190 F CA 1.246 59.265 58.000 0.030 0.000 1.290 190 F CB -0.605 38.422 39.000 0.046 0.000 1.017 190 F HN 0.014 nan 8.300 nan 0.000 0.483 191 V N 0.062 120.079 119.914 0.171 0.000 2.332 191 V HA -0.334 3.786 4.120 0.000 0.000 0.248 191 V C 2.548 178.664 176.094 0.035 0.000 1.055 191 V CA 1.900 64.237 62.300 0.062 0.000 1.038 191 V CB -1.269 30.527 31.823 -0.045 0.000 0.651 191 V HN 0.363 nan 8.190 nan 0.000 0.450 192 A N -0.893 121.939 122.820 0.021 0.000 2.121 192 A HA -0.043 4.277 4.320 0.000 0.000 0.218 192 A C 1.991 179.587 177.584 0.021 0.000 1.154 192 A CA 1.264 53.310 52.037 0.014 0.000 0.679 192 A CB -0.385 18.618 19.000 0.005 0.000 0.795 192 A HN 0.555 nan 8.150 nan 0.000 0.458 193 L N -0.221 121.025 121.223 0.039 0.000 2.607 193 L HA 0.263 4.603 4.340 0.000 0.000 0.228 193 L C -0.014 176.898 176.870 0.070 0.000 1.123 193 L CA -0.364 54.505 54.840 0.049 0.000 0.890 193 L CB -0.053 42.038 42.059 0.053 0.000 1.103 193 L HN 0.252 nan 8.230 nan 0.000 0.468 194 I N 3.062 123.676 120.570 0.072 0.000 2.668 194 I HA 0.017 4.187 4.170 0.000 0.000 0.285 194 I C -1.543 174.605 176.117 0.052 0.000 1.168 194 I CA -1.431 59.912 61.300 0.072 0.000 1.424 194 I CB 0.319 38.357 38.000 0.063 0.000 1.377 194 I HN -0.083 nan 8.210 nan 0.000 0.560 195 P HA 0.147 nan 4.420 nan 0.000 0.269 195 P C -2.500 174.820 177.300 0.032 0.000 1.215 195 P CA -1.175 61.944 63.100 0.032 0.000 0.780 195 P CB -0.383 31.328 31.700 0.019 0.000 0.898 196 P HA 0.012 nan 4.420 nan 0.000 0.265 196 P C -0.192 177.128 177.300 0.032 0.000 1.187 196 P CA 0.632 63.748 63.100 0.026 0.000 0.766 196 P CB -0.117 31.597 31.700 0.022 0.000 0.820 197 T N 4.173 118.744 114.554 0.028 0.000 2.727 197 T HA 0.237 4.587 4.350 0.000 0.000 0.295 197 T C 0.577 175.303 174.700 0.043 0.000 0.915 197 T CA -0.254 61.864 62.100 0.030 0.000 1.066 197 T CB -0.441 68.428 68.868 0.001 0.000 0.891 197 T HN 0.158 nan 8.240 nan 0.000 0.516 198 L N 4.895 126.154 121.223 0.061 0.000 2.472 198 L HA 0.317 4.657 4.340 0.000 0.000 0.260 198 L C -1.879 175.054 176.870 0.106 0.000 1.209 198 L CA -2.180 52.708 54.840 0.081 0.000 0.817 198 L CB -0.235 41.881 42.059 0.095 0.000 1.106 198 L HN 0.303 nan 8.230 nan 0.000 0.479 199 P HA 0.081 nan 4.420 nan 0.000 0.269 199 P C 0.300 177.703 177.300 0.172 0.000 1.209 199 P CA 0.343 63.529 63.100 0.144 0.000 0.776 199 P CB 0.643 32.418 31.700 0.124 0.000 0.876 200 G N 1.258 110.186 108.800 0.213 0.000 2.246 200 G HA2 -0.212 3.748 3.960 0.000 0.000 0.273 200 G HA3 -0.212 3.748 3.960 0.000 0.000 0.273 200 G C 0.014 175.078 174.900 0.273 0.000 1.055 200 G CA -0.066 45.154 45.100 0.199 0.000 0.851 200 G HN 0.548 nan 8.290 nan 0.000 0.500 201 T N 1.776 116.519 114.554 0.315 0.000 2.875 201 T HA 0.348 4.698 4.350 0.000 0.000 0.307 201 T C 0.282 175.186 174.700 0.339 0.000 1.013 201 T CA -0.425 61.835 62.100 0.267 0.000 0.970 201 T CB 0.236 69.148 68.868 0.074 0.000 0.986 201 T HN 0.396 nan 8.240 nan 0.000 0.536 202 N N 4.295 123.248 118.700 0.423 0.000 2.437 202 N HA 0.325 5.065 4.740 0.000 0.000 0.259 202 N C -0.709 175.076 175.510 0.458 0.000 0.983 202 N CA -0.504 52.847 53.050 0.501 0.000 0.937 202 N CB 1.611 40.317 38.487 0.365 0.000 1.122 202 N HN 0.411 nan 8.380 nan 0.000 0.499 203 I N 2.424 123.231 120.570 0.395 0.000 2.378 203 I HA 0.295 4.465 4.170 0.000 0.000 0.291 203 I C -0.023 176.308 176.117 0.358 0.000 0.992 203 I CA -0.795 60.677 61.300 0.287 0.000 1.154 203 I CB 1.739 39.789 38.000 0.082 0.000 1.315 203 I HN 0.040 nan 8.210 nan 0.000 0.448 204 V N 7.441 127.542 119.914 0.313 0.000 2.347 204 V HA 0.446 4.566 4.120 0.000 0.000 0.280 204 V C 0.280 176.510 176.094 0.226 0.000 1.021 204 V CA -0.474 61.996 62.300 0.283 0.000 0.847 204 V CB 1.842 33.786 31.823 0.202 0.000 0.990 204 V HN 0.472 nan 8.190 nan 0.000 0.444 205 L N 3.613 124.958 121.223 0.204 0.000 2.334 205 L HA 0.825 5.165 4.340 0.000 0.000 0.270 205 L C 0.804 177.788 176.870 0.190 0.000 1.018 205 L CA -0.483 54.455 54.840 0.164 0.000 0.811 205 L CB 1.854 44.010 42.059 0.162 0.000 1.271 205 L HN 0.718 nan 8.230 nan 0.000 0.443 206 G N 0.197 109.111 108.800 0.190 0.000 2.434 206 G HA2 0.705 4.665 3.960 0.000 0.000 0.330 206 G HA3 0.705 4.665 3.960 0.000 0.000 0.330 206 G C -1.319 173.694 174.900 0.189 0.000 1.155 206 G CA -0.407 44.887 45.100 0.325 0.000 0.917 206 G HN 0.719 nan 8.290 nan 0.000 0.493 207 A N 0.131 123.083 122.820 0.220 0.000 2.356 207 A HA 0.800 5.120 4.320 0.000 0.000 0.310 207 A C -1.360 176.300 177.584 0.126 0.000 1.075 207 A CA -0.553 51.562 52.037 0.130 0.000 0.746 207 A CB 1.827 20.884 19.000 0.095 0.000 1.221 207 A HN 1.385 nan 8.150 nan 0.000 0.443 208 L N 3.050 124.323 121.223 0.084 0.000 2.705 208 L HA 0.540 4.880 4.340 0.000 0.000 0.260 208 L C -2.844 174.075 176.870 0.083 0.000 0.921 208 L CA -0.808 54.071 54.840 0.065 0.000 0.948 208 L CB 1.907 43.956 42.059 -0.018 0.000 1.427 208 L HN 0.487 nan 8.230 nan 0.000 0.432 209 P HA 0.102 nan 4.420 nan 0.000 0.265 209 P C 0.443 177.794 177.300 0.084 0.000 1.187 209 P CA 0.120 63.258 63.100 0.064 0.000 0.766 209 P CB 0.649 32.377 31.700 0.047 0.000 0.820 210 E N 1.543 121.783 120.200 0.067 0.000 2.130 210 E HA -0.289 4.061 4.350 0.000 0.000 0.196 210 E C 0.508 177.137 176.600 0.048 0.000 0.998 210 E CA 1.901 58.334 56.400 0.055 0.000 0.806 210 E CB -0.017 29.689 29.700 0.009 0.000 0.738 210 E HN 0.496 nan 8.360 nan 0.000 0.459 211 D N -0.635 119.788 120.400 0.039 0.000 2.123 211 D HA -0.078 4.562 4.640 0.000 0.000 0.200 211 D C 2.013 178.341 176.300 0.047 0.000 0.976 211 D CA 0.649 54.667 54.000 0.031 0.000 0.831 211 D CB -0.004 40.809 40.800 0.021 0.000 0.974 211 D HN 0.032 nan 8.370 nan 0.000 0.469 212 R N -0.352 120.183 120.500 0.059 0.000 2.115 212 R HA -0.097 4.243 4.340 0.000 0.000 0.230 212 R C 2.045 178.400 176.300 0.092 0.000 1.111 212 R CA 0.880 57.015 56.100 0.058 0.000 0.976 212 R CB -0.332 29.996 30.300 0.047 0.000 0.870 212 R HN 0.475 nan 8.270 nan 0.000 0.445 213 H N 0.347 119.408 119.070 -0.015 0.000 2.357 213 H HA -0.035 4.521 4.556 0.000 0.000 0.301 213 H C 2.141 177.442 175.328 -0.045 0.000 1.082 213 H CA 1.324 57.350 56.048 -0.038 0.000 1.342 213 H CB 0.124 29.858 29.762 -0.047 0.000 1.389 213 H HN 0.079 nan 8.280 nan 0.000 0.511 214 I N 0.763 121.379 120.570 0.078 0.000 2.163 214 I HA -0.292 3.878 4.170 0.000 0.000 0.243 214 I C 1.959 178.094 176.117 0.029 0.000 1.085 214 I CA 1.311 62.611 61.300 0.001 0.000 1.347 214 I CB -0.271 37.718 38.000 -0.019 0.000 1.044 214 I HN 0.380 nan 8.210 nan 0.000 0.408 215 D N 0.626 121.049 120.400 0.039 0.000 2.084 215 D HA -0.169 4.471 4.640 0.000 0.000 0.194 215 D C 2.308 178.629 176.300 0.034 0.000 0.990 215 D CA 1.272 55.290 54.000 0.029 0.000 0.826 215 D CB -0.256 40.559 40.800 0.026 0.000 0.971 215 D HN 0.185 nan 8.370 nan 0.000 0.453 216 R N 0.249 120.777 120.500 0.046 0.000 2.083 216 R HA -0.072 4.268 4.340 0.000 0.000 0.237 216 R C 2.471 178.797 176.300 0.043 0.000 1.137 216 R CA 0.630 56.748 56.100 0.031 0.000 0.951 216 R CB -0.520 29.779 30.300 -0.002 0.000 0.851 216 R HN 0.177 nan 8.270 nan 0.000 0.434 217 L N 0.165 121.442 121.223 0.091 0.000 2.013 217 L HA -0.252 4.088 4.340 0.000 0.000 0.212 217 L C 2.273 179.159 176.870 0.026 0.000 1.073 217 L CA 1.958 56.837 54.840 0.065 0.000 0.753 217 L CB -0.582 41.494 42.059 0.028 0.000 0.890 217 L HN 0.335 nan 8.230 nan 0.000 0.432 218 A N 0.848 123.678 122.820 0.017 0.000 1.902 218 A HA -0.276 4.044 4.320 0.000 0.000 0.217 218 A C 2.121 179.709 177.584 0.006 0.000 1.181 218 A CA 2.129 54.169 52.037 0.005 0.000 0.623 218 A CB -0.446 18.556 19.000 0.003 0.000 0.818 218 A HN 0.660 nan 8.150 nan 0.000 0.443 219 K N -0.798 119.609 120.400 0.012 0.000 2.002 219 K HA -0.085 4.235 4.320 0.000 0.000 0.209 219 K C 0.523 177.131 176.600 0.012 0.000 1.048 219 K CA 1.121 57.414 56.287 0.011 0.000 0.930 219 K CB -0.097 32.411 32.500 0.012 0.000 0.714 219 K HN 0.190 nan 8.250 nan 0.000 0.438 220 R N 1.921 122.432 120.500 0.019 0.000 2.312 220 R HA 0.264 4.604 4.340 0.000 0.000 0.310 220 R C -0.606 175.716 176.300 0.037 0.000 1.064 220 R CA -0.267 55.849 56.100 0.026 0.000 0.983 220 R CB 1.262 31.581 30.300 0.032 0.000 1.139 220 R HN 0.353 nan 8.270 nan 0.000 0.536 221 Q N 1.830 121.643 119.800 0.021 0.000 2.204 221 Q HA 0.453 4.793 4.340 0.000 0.000 0.254 221 Q C 0.191 176.202 176.000 0.018 0.000 0.981 221 Q CA -0.906 54.903 55.803 0.010 0.000 0.897 221 Q CB 1.933 30.650 28.738 -0.036 0.000 1.273 221 Q HN 0.154 nan 8.270 nan 0.000 0.464 222 R N 0.542 121.047 120.500 0.009 0.000 2.596 222 R HA 0.519 4.859 4.340 0.000 0.000 0.267 222 R C -2.232 174.065 176.300 -0.004 0.000 1.026 222 R CA -2.379 53.743 56.100 0.037 0.000 1.087 222 R CB -0.764 29.588 30.300 0.086 0.000 1.132 222 R HN 0.368 nan 8.270 nan 0.000 0.531 223 P HA 0.103 nan 4.420 nan 0.000 0.267 223 P C 0.538 177.835 177.300 -0.005 0.000 1.205 223 P CA 0.827 63.933 63.100 0.010 0.000 0.765 223 P CB 0.478 32.198 31.700 0.034 0.000 0.828 224 G N 1.759 110.541 108.800 -0.031 0.000 2.205 224 G HA2 -0.293 3.667 3.960 0.000 0.000 0.261 224 G HA3 -0.293 3.667 3.960 0.000 0.000 0.261 224 G C 0.322 175.159 174.900 -0.106 0.000 0.980 224 G CA 0.207 45.287 45.100 -0.033 0.000 0.632 224 G HN 0.633 nan 8.290 nan 0.000 0.533 225 E N 0.481 120.541 120.200 -0.233 0.000 2.392 225 E HA 0.548 4.899 4.350 0.000 0.000 0.259 225 E C 0.465 176.770 176.600 -0.491 0.000 1.108 225 E CA -0.458 55.562 56.400 -0.633 0.000 0.916 225 E CB 0.347 29.714 29.700 -0.554 0.000 0.989 225 E HN 0.454 nan 8.360 nan 0.000 0.432 226 R N 2.856 122.966 120.500 -0.650 0.000 2.621 226 R HA 0.327 4.667 4.340 0.000 0.000 0.292 226 R C -0.758 175.459 176.300 -0.138 0.000 0.969 226 R CA -0.919 55.048 56.100 -0.221 0.000 0.887 226 R CB 1.241 31.519 30.300 -0.035 0.000 1.180 226 R HN 0.550 nan 8.270 nan 0.000 0.450 227 L N 3.095 124.282 121.223 -0.061 0.000 2.515 227 L HA 0.043 4.383 4.340 0.000 0.000 0.281 227 L C -0.390 176.514 176.870 0.056 0.000 1.131 227 L CA 0.369 55.205 54.840 -0.007 0.000 0.905 227 L CB 0.047 42.097 42.059 -0.016 0.000 1.246 227 L HN 0.503 nan 8.230 nan 0.000 0.463 228 D N 4.502 124.979 120.400 0.129 0.000 2.454 228 D HA 0.092 4.732 4.640 0.000 0.000 0.225 228 D C 0.940 177.287 176.300 0.078 0.000 1.081 228 D CA -0.517 53.569 54.000 0.143 0.000 0.864 228 D CB 1.359 42.308 40.800 0.248 0.000 1.040 228 D HN 0.338 nan 8.370 nan 0.000 0.517 229 L N 2.812 124.054 121.223 0.030 0.000 2.141 229 L HA -0.076 4.264 4.340 0.000 0.000 0.209 229 L C 2.266 179.127 176.870 -0.015 0.000 1.094 229 L CA 1.052 55.885 54.840 -0.012 0.000 0.763 229 L CB -1.354 40.697 42.059 -0.015 0.000 0.908 229 L HN 0.428 nan 8.230 nan 0.000 0.437 230 A N -0.450 122.374 122.820 0.006 0.000 1.873 230 A HA -0.254 4.066 4.320 0.000 0.000 0.215 230 A C 2.292 179.876 177.584 -0.000 0.000 1.186 230 A CA 1.792 53.825 52.037 -0.006 0.000 0.616 230 A CB -0.435 18.562 19.000 -0.004 0.000 0.823 230 A HN 0.325 nan 8.150 nan 0.000 0.442 231 M N -0.204 119.420 119.600 0.039 0.000 2.117 231 M HA -0.035 4.446 4.480 0.000 0.000 0.262 231 M C 1.887 178.225 176.300 0.063 0.000 1.065 231 M CA 1.400 56.742 55.300 0.071 0.000 1.114 231 M CB -0.644 32.046 32.600 0.151 0.000 1.361 231 M HN 0.404 nan 8.290 nan 0.000 0.408 232 L N -0.525 120.702 121.223 0.006 0.000 2.079 232 L HA -0.193 4.147 4.340 0.000 0.000 0.210 232 L C 2.229 179.036 176.870 -0.105 0.000 1.081 232 L CA 1.678 56.445 54.840 -0.121 0.000 0.752 232 L CB -0.702 41.212 42.059 -0.242 0.000 0.896 232 L HN 0.452 nan 8.230 nan 0.000 0.433 233 A N -0.471 122.307 122.820 -0.071 0.000 1.898 233 A HA -0.130 4.190 4.320 0.000 0.000 0.216 233 A C 2.449 180.008 177.584 -0.042 0.000 1.181 233 A CA 1.496 53.498 52.037 -0.057 0.000 0.620 233 A CB -0.690 18.280 19.000 -0.050 0.000 0.819 233 A HN 0.517 nan 8.150 nan 0.000 0.442 234 A N -0.236 122.561 122.820 -0.038 0.000 1.865 234 A HA -0.140 4.180 4.320 0.000 0.000 0.217 234 A C 2.089 179.647 177.584 -0.043 0.000 1.191 234 A CA 1.854 53.861 52.037 -0.050 0.000 0.623 234 A CB -0.641 18.328 19.000 -0.053 0.000 0.826 234 A HN 0.532 nan 8.150 nan 0.000 0.444 235 I N -0.231 120.333 120.570 -0.010 0.000 2.394 235 I HA -0.176 3.994 4.170 0.000 0.000 0.251 235 I C 2.447 178.627 176.117 0.105 0.000 1.136 235 I CA 1.237 62.543 61.300 0.011 0.000 1.425 235 I CB -0.301 37.751 38.000 0.088 0.000 1.079 235 I HN 0.257 nan 8.210 nan 0.000 0.425 236 R N -0.486 120.051 120.500 0.062 0.000 2.092 236 R HA -0.126 4.214 4.340 0.000 0.000 0.231 236 R C 2.455 178.796 176.300 0.069 0.000 1.119 236 R CA 1.222 57.375 56.100 0.087 0.000 0.970 236 R CB -0.445 29.874 30.300 0.031 0.000 0.864 236 R HN 0.326 nan 8.270 nan 0.000 0.440 237 R N 0.883 121.390 120.500 0.011 0.000 2.066 237 R HA -0.103 4.237 4.340 0.000 0.000 0.232 237 R C 2.119 178.395 176.300 -0.041 0.000 1.131 237 R CA 1.393 57.482 56.100 -0.018 0.000 0.955 237 R CB -0.219 30.053 30.300 -0.046 0.000 0.851 237 R HN 0.039 nan 8.270 nan 0.000 0.432 238 V N 0.478 120.344 119.914 -0.080 0.000 2.252 238 V HA -0.295 3.825 4.120 0.000 0.000 0.249 238 V C 2.071 178.038 176.094 -0.212 0.000 1.056 238 V CA 1.962 64.155 62.300 -0.178 0.000 1.022 238 V CB -0.731 30.930 31.823 -0.270 0.000 0.641 238 V HN 0.357 nan 8.190 nan 0.000 0.445 239 Y N 1.203 121.462 120.300 -0.068 0.000 2.224 239 Y HA -0.096 4.454 4.550 0.000 0.000 0.289 239 Y C 2.497 178.385 175.900 -0.019 0.000 1.146 239 Y CA 1.559 59.637 58.100 -0.037 0.000 1.182 239 Y CB -1.020 37.435 38.460 -0.009 0.000 0.983 239 Y HN 0.273 nan 8.280 nan 0.000 0.524 240 G N -0.307 108.558 108.800 0.109 0.000 2.418 240 G HA2 -0.206 3.754 3.960 0.000 0.000 0.217 240 G HA3 -0.206 3.754 3.960 0.000 0.000 0.217 240 G C 1.667 176.575 174.900 0.014 0.000 1.158 240 G CA 0.957 46.096 45.100 0.065 0.000 0.771 240 G HN 0.341 nan 8.290 nan 0.000 0.545 241 L N -0.264 120.940 121.223 -0.031 0.000 2.046 241 L HA -0.036 4.304 4.340 0.000 0.000 0.208 241 L C 2.705 179.527 176.870 -0.080 0.000 1.077 241 L CA 0.594 55.395 54.840 -0.065 0.000 0.747 241 L CB -0.525 41.472 42.059 -0.103 0.000 0.896 241 L HN 0.239 nan 8.230 nan 0.000 0.432 242 L N 0.609 121.768 121.223 -0.107 0.000 2.013 242 L HA -0.232 4.108 4.340 0.000 0.000 0.212 242 L C 2.620 179.463 176.870 -0.044 0.000 1.073 242 L CA 2.217 56.988 54.840 -0.114 0.000 0.753 242 L CB -0.760 41.196 42.059 -0.171 0.000 0.890 242 L HN 0.166 nan 8.230 nan 0.000 0.432 243 A N -0.715 122.108 122.820 0.005 0.000 1.972 243 A HA -0.191 4.129 4.320 0.000 0.000 0.219 243 A C 2.055 179.655 177.584 0.025 0.000 1.169 243 A CA 1.736 53.787 52.037 0.024 0.000 0.635 243 A CB -0.743 18.288 19.000 0.051 0.000 0.810 243 A HN 0.634 nan 8.150 nan 0.000 0.446 244 N N -0.117 118.597 118.700 0.023 0.000 2.142 244 N HA -0.091 4.649 4.740 0.000 0.000 0.186 244 N C 1.719 177.278 175.510 0.082 0.000 1.023 244 N CA 1.870 54.946 53.050 0.045 0.000 0.852 244 N CB -0.861 37.640 38.487 0.023 0.000 0.998 244 N HN 0.492 nan 8.380 nan 0.000 0.424 245 T N 1.027 115.604 114.554 0.039 0.000 2.720 245 T HA -0.066 4.284 4.350 0.000 0.000 0.268 245 T C 2.183 176.982 174.700 0.164 0.000 1.037 245 T CA 0.960 63.116 62.100 0.093 0.000 1.144 245 T CB -0.438 68.379 68.868 -0.086 0.000 0.864 245 T HN -0.027 nan 8.240 nan 0.000 0.444 246 V N 1.520 121.473 119.914 0.065 0.000 2.343 246 V HA -0.193 3.927 4.120 0.000 0.000 0.247 246 V C 2.670 178.802 176.094 0.064 0.000 1.051 246 V CA 1.649 63.972 62.300 0.039 0.000 1.036 246 V CB -0.582 31.228 31.823 -0.022 0.000 0.654 246 V HN 0.402 nan 8.190 nan 0.000 0.451 247 R N -1.289 119.259 120.500 0.081 0.000 2.075 247 R HA -0.177 4.163 4.340 0.000 0.000 0.232 247 R C 2.338 178.726 176.300 0.147 0.000 1.126 247 R CA 1.915 58.066 56.100 0.085 0.000 0.963 247 R CB -0.578 29.770 30.300 0.079 0.000 0.858 247 R HN 0.610 nan 8.270 nan 0.000 0.435 248 Y N 1.985 122.327 120.300 0.070 0.000 2.053 248 Y HA -0.253 4.297 4.550 0.000 0.000 0.277 248 Y C 1.985 177.951 175.900 0.110 0.000 1.159 248 Y CA 1.630 59.793 58.100 0.105 0.000 1.125 248 Y CB -0.537 38.023 38.460 0.166 0.000 0.969 248 Y HN -0.073 nan 8.280 nan 0.000 0.492 249 L N -0.017 121.285 121.223 0.131 0.000 2.012 249 L HA -0.294 4.046 4.340 0.000 0.000 0.210 249 L C 2.549 179.396 176.870 -0.038 0.000 1.073 249 L CA 1.928 56.773 54.840 0.008 0.000 0.748 249 L CB -0.775 41.368 42.059 0.140 0.000 0.891 249 L HN 0.312 nan 8.230 nan 0.000 0.431 250 Q N -1.095 118.703 119.800 -0.004 0.000 2.224 250 Q HA -0.156 4.184 4.340 0.000 0.000 0.203 250 Q C 2.186 178.171 176.000 -0.026 0.000 0.970 250 Q CA 1.276 57.068 55.803 -0.019 0.000 0.865 250 Q CB -0.164 28.563 28.738 -0.017 0.000 0.922 250 Q HN 0.559 nan 8.270 nan 0.000 0.445 251 C N -0.388 118.895 119.300 -0.027 0.000 2.576 251 C HA 0.230 4.690 4.460 0.000 0.000 0.267 251 C C 1.536 176.484 174.990 -0.069 0.000 1.364 251 C CA 0.552 59.554 59.018 -0.027 0.000 1.723 251 C CB -0.809 26.937 27.740 0.010 0.000 1.778 251 C HN 0.807 nan 8.230 nan 0.000 0.572 252 G N -0.073 108.655 108.800 -0.119 0.000 2.168 252 G HA2 -0.066 3.894 3.960 0.000 0.000 0.197 252 G HA3 -0.066 3.894 3.960 0.000 0.000 0.197 252 G C 0.332 175.079 174.900 -0.255 0.000 0.997 252 G CA -0.169 44.846 45.100 -0.142 0.000 0.658 252 G HN 0.759 nan 8.290 nan 0.000 0.513 253 G N 0.317 108.808 108.800 -0.515 0.000 2.340 253 G HA2 0.470 4.430 3.960 0.000 0.000 0.245 253 G HA3 0.470 4.430 3.960 0.000 0.000 0.245 253 G C 0.288 174.842 174.900 -0.576 0.000 1.294 253 G CA 1.076 45.591 45.100 -0.975 0.000 0.896 253 G HN 1.246 nan 8.290 nan 0.000 0.522 254 S N 3.648 119.178 115.700 -0.284 0.000 2.520 254 S HA 0.262 4.732 4.470 0.000 0.000 0.324 254 S C 1.176 175.737 174.600 -0.065 0.000 1.069 254 S CA -0.942 57.162 58.200 -0.161 0.000 1.121 254 S CB 0.101 63.201 63.200 -0.167 0.000 0.971 254 S HN 0.739 nan 8.310 nan 0.000 0.463 255 W N 6.196 127.388 121.300 -0.181 0.000 2.350 255 W HA -0.146 4.514 4.660 0.000 0.000 0.289 255 W C 0.995 177.459 176.519 -0.091 0.000 1.215 255 W CA 0.621 57.796 57.345 -0.283 0.000 1.236 255 W CB -0.535 28.274 29.460 -1.085 0.000 1.130 255 W HN 0.650 nan 8.180 nan 0.000 0.541 256 R N 1.016 120.905 120.500 -1.019 0.000 2.090 256 R HA -0.147 4.193 4.340 0.000 0.000 0.228 256 R C 2.403 178.503 176.300 -0.333 0.000 1.110 256 R CA 1.884 57.397 56.100 -0.979 0.000 0.973 256 R CB -0.517 29.140 30.300 -1.072 0.000 0.869 256 R HN 0.359 nan 8.270 nan 0.000 0.440 257 E N 0.638 120.703 120.200 -0.224 0.000 2.208 257 E HA -0.159 4.191 4.350 0.000 0.000 0.193 257 E C 0.435 177.039 176.600 0.006 0.000 0.988 257 E CA 1.159 57.504 56.400 -0.091 0.000 0.828 257 E CB 0.234 29.881 29.700 -0.088 0.000 0.763 257 E HN 0.194 nan 8.360 nan 0.000 0.478 258 D N -0.269 120.171 120.400 0.067 0.000 2.369 258 D HA -0.037 4.603 4.640 0.000 0.000 0.211 258 D C 0.975 177.356 176.300 0.135 0.000 1.077 258 D CA -0.157 53.898 54.000 0.092 0.000 0.842 258 D CB -0.430 40.443 40.800 0.121 0.000 0.947 258 D HN 0.362 nan 8.370 nan 0.000 0.509 259 W N 1.934 123.237 121.300 0.004 0.000 2.364 259 W HA -0.134 4.526 4.660 0.000 0.000 0.281 259 W C 1.594 178.136 176.519 0.038 0.000 1.219 259 W CA 1.506 58.891 57.345 0.066 0.000 1.220 259 W CB 0.017 29.543 29.460 0.111 0.000 1.127 259 W HN 0.028 nan 8.180 nan 0.000 0.556 260 G N 0.239 109.099 108.800 0.100 0.000 2.421 260 G HA2 -0.285 3.675 3.960 0.000 0.000 0.217 260 G HA3 -0.285 3.675 3.960 0.000 0.000 0.217 260 G C 1.354 176.221 174.900 -0.054 0.000 1.143 260 G CA 0.531 45.639 45.100 0.012 0.000 0.784 260 G HN 0.374 nan 8.290 nan 0.000 0.541 261 Q N -0.275 119.499 119.800 -0.043 0.000 2.368 261 Q HA 0.062 4.402 4.340 0.000 0.000 0.210 261 Q C 1.944 177.912 176.000 -0.054 0.000 0.982 261 Q CA 0.413 56.202 55.803 -0.023 0.000 0.884 261 Q CB -0.186 28.517 28.738 -0.059 0.000 0.933 261 Q HN 0.444 nan 8.270 nan 0.000 0.460 262 L N -0.507 120.601 121.223 -0.192 0.000 2.645 262 L HA 0.022 4.362 4.340 0.000 0.000 0.235 262 L C 1.197 177.947 176.870 -0.199 0.000 1.150 262 L CA 0.187 54.880 54.840 -0.246 0.000 0.911 262 L CB 0.296 42.041 42.059 -0.524 0.000 1.077 262 L HN 0.043 nan 8.230 nan 0.000 0.438 263 S N -1.619 114.004 115.700 -0.129 0.000 2.658 263 S HA 0.414 4.884 4.470 0.000 0.000 0.277 263 S C 0.406 174.984 174.600 -0.037 0.000 1.078 263 S CA 0.289 58.438 58.200 -0.084 0.000 1.124 263 S CB 1.690 64.838 63.200 -0.086 0.000 1.016 263 S HN 0.452 nan 8.310 nan 0.000 0.543 281 R N 0.149 120.714 120.500 0.108 0.000 2.781 281 R HA 0.868 5.208 4.340 0.000 0.000 0.269 281 R C -2.895 173.521 176.300 0.193 0.000 1.025 281 R CA -1.446 54.749 56.100 0.158 0.000 0.914 281 R CB 0.742 31.157 30.300 0.192 0.000 1.236 281 R HN 0.197 nan 8.270 nan 0.000 0.465 282 P HA 0.054 nan 4.420 nan 0.000 0.272 282 P C -1.114 176.286 177.300 0.166 0.000 1.223 282 P CA -0.271 62.928 63.100 0.165 0.000 0.784 282 P CB 0.409 32.183 31.700 0.124 0.000 0.923 283 H N 2.723 121.806 119.070 0.022 0.000 2.683 283 H HA 0.074 4.630 4.556 0.000 0.000 0.339 283 H C 1.335 176.591 175.328 -0.120 0.000 1.081 283 H CA -0.111 55.935 56.048 -0.005 0.000 1.432 283 H CB 0.758 30.518 29.762 -0.003 0.000 1.462 283 H HN 0.472 nan 8.280 nan 0.000 0.557 284 I N 4.154 124.402 120.570 -0.536 0.000 2.381 284 I HA -0.253 3.917 4.170 0.000 0.000 0.255 284 I C 1.989 177.968 176.117 -0.230 0.000 1.140 284 I CA 1.872 62.876 61.300 -0.493 0.000 1.404 284 I CB -0.319 37.489 38.000 -0.318 0.000 1.075 284 I HN 0.800 nan 8.210 nan 0.000 0.433 285 G N -0.401 108.318 108.800 -0.135 0.000 2.509 285 G HA2 -0.193 3.767 3.960 0.000 0.000 0.218 285 G HA3 -0.193 3.767 3.960 0.000 0.000 0.218 285 G C 1.020 175.956 174.900 0.060 0.000 1.124 285 G CA 0.819 45.975 45.100 0.093 0.000 0.776 285 G HN 0.433 nan 8.290 nan 0.000 0.547 286 D N -0.117 120.307 120.400 0.040 0.000 2.395 286 D HA 0.096 4.736 4.640 0.000 0.000 0.213 286 D C 1.419 177.694 176.300 -0.041 0.000 1.110 286 D CA 0.379 54.383 54.000 0.007 0.000 0.835 286 D CB 0.635 41.456 40.800 0.035 0.000 0.965 286 D HN 0.406 nan 8.370 nan 0.000 0.505 287 T N -2.755 111.750 114.554 -0.082 0.000 2.937 287 T HA 0.396 4.746 4.350 0.000 0.000 0.283 287 T C 1.495 176.121 174.700 -0.123 0.000 1.012 287 T CA -0.697 61.340 62.100 -0.106 0.000 0.997 287 T CB 1.261 70.048 68.868 -0.134 0.000 1.136 287 T HN -0.175 nan 8.240 nan 0.000 0.551 288 L N -0.406 120.671 121.223 -0.244 0.000 2.265 288 L HA 0.044 4.384 4.340 0.000 0.000 0.215 288 L C 2.054 178.828 176.870 -0.160 0.000 1.117 288 L CA 0.976 55.664 54.840 -0.252 0.000 0.782 288 L CB -0.654 41.230 42.059 -0.291 0.000 0.914 288 L HN 0.615 nan 8.230 nan 0.000 0.441 289 F N -0.938 119.063 119.950 0.085 0.000 2.333 289 F HA -0.224 4.303 4.527 0.000 0.000 0.300 289 F C 2.726 178.623 175.800 0.161 0.000 1.083 289 F CA 1.461 59.585 58.000 0.206 0.000 1.395 289 F CB -1.193 37.935 39.000 0.215 0.000 1.056 289 F HN 0.006 nan 8.300 nan 0.000 0.529 290 T N -0.067 114.565 114.554 0.129 0.000 2.962 290 T HA -0.080 4.270 4.350 0.000 0.000 0.270 290 T C 1.979 176.632 174.700 -0.079 0.000 1.088 290 T CA 0.894 62.988 62.100 -0.010 0.000 1.127 290 T CB -0.287 68.551 68.868 -0.050 0.000 0.883 290 T HN 0.240 nan 8.240 nan 0.000 0.493 291 L N -0.440 120.657 121.223 -0.210 0.000 2.291 291 L HA 0.105 4.445 4.340 0.000 0.000 0.214 291 L C 1.268 177.801 176.870 -0.562 0.000 1.120 291 L CA 0.820 55.411 54.840 -0.415 0.000 0.799 291 L CB -0.310 41.334 42.059 -0.691 0.000 0.925 291 L HN 0.295 nan 8.230 nan 0.000 0.446 292 F N -1.024 118.963 119.950 0.062 0.000 2.693 292 F HA 0.166 4.693 4.527 0.000 0.000 0.303 292 F C 1.545 177.492 175.800 0.244 0.000 1.097 292 F CA -0.156 57.885 58.000 0.069 0.000 1.330 292 F CB -0.182 38.840 39.000 0.036 0.000 1.067 292 F HN -0.129 nan 8.300 nan 0.000 0.565 293 R N 1.813 122.467 120.500 0.257 0.000 4.390 293 R HA 0.547 4.887 4.340 0.000 0.000 0.229 293 R C -0.650 175.711 176.300 0.101 0.000 1.674 293 R CA -0.119 56.090 56.100 0.181 0.000 1.526 293 R CB -0.459 29.723 30.300 -0.197 0.000 1.418 293 R HN 0.125 nan 8.270 nan 0.000 0.790 294 A N 2.485 125.377 122.820 0.120 0.000 2.318 294 A HA 0.437 4.757 4.320 0.000 0.000 0.324 294 A C -1.724 175.894 177.584 0.056 0.000 1.170 294 A CA -1.697 50.380 52.037 0.067 0.000 0.810 294 A CB 1.150 20.154 19.000 0.006 0.000 1.198 294 A HN 0.369 nan 8.150 nan 0.000 0.484 295 P HA -0.223 nan 4.420 nan 0.000 0.218 295 P C 0.583 177.914 177.300 0.051 0.000 1.146 295 P CA 1.492 64.623 63.100 0.053 0.000 0.820 295 P CB 0.369 32.097 31.700 0.047 0.000 0.778 296 E N -0.326 119.888 120.200 0.022 0.000 2.208 296 E HA -0.021 4.329 4.350 0.000 0.000 0.193 296 E C 1.984 178.571 176.600 -0.022 0.000 0.988 296 E CA 0.690 57.094 56.400 0.007 0.000 0.828 296 E CB -0.584 29.098 29.700 -0.031 0.000 0.763 296 E HN 0.312 nan 8.360 nan 0.000 0.478 297 L N 0.280 121.437 121.223 -0.109 0.000 2.558 297 L HA 0.178 4.518 4.340 0.000 0.000 0.225 297 L C 0.279 177.264 176.870 0.191 0.000 1.128 297 L CA -0.032 54.690 54.840 -0.196 0.000 0.868 297 L CB -0.091 41.760 42.059 -0.346 0.000 1.006 297 L HN 0.040 nan 8.230 nan 0.000 0.454 298 L N -0.003 121.289 121.223 0.115 0.000 2.334 298 L HA 0.592 4.932 4.340 0.000 0.000 0.275 298 L C 0.482 177.246 176.870 -0.177 0.000 1.036 298 L CA -0.574 54.254 54.840 -0.020 0.000 0.807 298 L CB 1.491 43.573 42.059 0.039 0.000 1.231 298 L HN -0.069 nan 8.230 nan 0.000 0.438 299 A N 3.081 125.591 122.820 -0.517 0.000 2.313 299 A HA 0.428 4.748 4.320 0.000 0.000 0.261 299 A C -1.709 175.797 177.584 -0.130 0.000 1.090 299 A CA -1.187 50.555 52.037 -0.492 0.000 0.807 299 A CB -0.054 18.578 19.000 -0.613 0.000 1.055 299 A HN 0.633 nan 8.150 nan 0.000 0.492 300 P HA -0.178 nan 4.420 nan 0.000 0.218 300 P C 0.597 177.891 177.300 -0.010 0.000 1.146 300 P CA 1.846 64.947 63.100 0.002 0.000 0.820 300 P CB -0.044 31.671 31.700 0.024 0.000 0.778 301 N N -1.894 116.788 118.700 -0.031 0.000 2.322 301 N HA 0.122 4.862 4.740 0.000 0.000 0.194 301 N C 1.130 176.632 175.510 -0.014 0.000 1.126 301 N CA 0.609 53.647 53.050 -0.019 0.000 0.845 301 N CB -0.819 37.654 38.487 -0.023 0.000 0.976 301 N HN 0.147 nan 8.380 nan 0.000 0.475 302 G N -0.782 108.006 108.800 -0.020 0.000 2.176 302 G HA2 -0.255 3.705 3.960 0.000 0.000 0.253 302 G HA3 -0.255 3.705 3.960 0.000 0.000 0.253 302 G C -0.717 174.201 174.900 0.030 0.000 0.979 302 G CA 0.122 45.230 45.100 0.014 0.000 0.641 302 G HN 0.450 nan 8.290 nan 0.000 0.530 303 D N 0.367 120.739 120.400 -0.047 0.000 2.304 303 D HA 0.431 5.071 4.640 0.000 0.000 0.250 303 D C 0.943 177.153 176.300 -0.149 0.000 1.107 303 D CA -0.329 53.633 54.000 -0.062 0.000 0.885 303 D CB 1.100 41.834 40.800 -0.110 0.000 1.192 303 D HN 0.245 nan 8.370 nan 0.000 0.436 304 L N 3.090 124.283 121.223 -0.050 0.000 2.455 304 L HA 0.037 4.377 4.340 0.000 0.000 0.272 304 L C -0.100 176.714 176.870 -0.093 0.000 1.174 304 L CA -0.321 54.499 54.840 -0.034 0.000 0.869 304 L CB 0.183 42.182 42.059 -0.100 0.000 1.130 304 L HN 0.337 nan 8.230 nan 0.000 0.474 305 Y N 4.061 124.415 120.300 0.090 0.000 2.497 305 Y HA -0.057 4.493 4.550 0.000 0.000 0.334 305 Y C 1.713 177.437 175.900 -0.293 0.000 1.199 305 Y CA 0.040 58.092 58.100 -0.080 0.000 1.425 305 Y CB 0.214 38.638 38.460 -0.059 0.000 1.291 305 Y HN 0.585 nan 8.280 nan 0.000 0.562 306 N N 1.334 119.834 118.700 -0.332 0.000 2.094 306 N HA -0.195 4.545 4.740 0.000 0.000 0.191 306 N C 1.819 176.664 175.510 -1.108 0.000 1.023 306 N CA 1.963 54.497 53.050 -0.860 0.000 0.857 306 N CB -0.298 37.470 38.487 -1.199 0.000 1.013 306 N HN 0.511 nan 8.380 nan 0.000 0.426 307 V N 0.764 120.171 119.914 -0.846 0.000 2.250 307 V HA -0.255 3.865 4.120 0.000 0.000 0.250 307 V C 2.049 177.922 176.094 -0.369 0.000 1.060 307 V CA 1.791 63.763 62.300 -0.547 0.000 1.030 307 V CB -1.230 30.160 31.823 -0.722 0.000 0.643 307 V HN 0.042 nan 8.190 nan 0.000 0.445 308 F N 1.474 121.342 119.950 -0.136 0.000 2.216 308 F HA 0.058 4.585 4.527 0.000 0.000 0.300 308 F C 2.555 178.244 175.800 -0.185 0.000 1.085 308 F CA 0.894 58.813 58.000 -0.134 0.000 1.326 308 F CB -1.336 37.617 39.000 -0.078 0.000 1.027 308 F HN 0.138 nan 8.300 nan 0.000 0.497 309 A N -0.696 122.088 122.820 -0.060 0.000 1.968 309 A HA -0.125 4.195 4.320 0.000 0.000 0.217 309 A C 1.972 179.659 177.584 0.172 0.000 1.169 309 A CA 0.955 53.007 52.037 0.025 0.000 0.638 309 A CB -1.040 17.973 19.000 0.022 0.000 0.812 309 A HN 0.440 nan 8.150 nan 0.000 0.446 310 W N -0.231 121.100 121.300 0.051 0.000 2.388 310 W HA 0.042 4.702 4.660 0.000 0.000 0.294 310 W C 2.663 179.182 176.519 -0.001 0.000 1.212 310 W CA 0.587 57.952 57.345 0.033 0.000 1.271 310 W CB -1.092 28.359 29.460 -0.014 0.000 1.126 310 W HN 0.431 nan 8.180 nan 0.000 0.535 311 A N -0.000 122.908 122.820 0.146 0.000 2.015 311 A HA -0.100 4.220 4.320 0.000 0.000 0.219 311 A C 2.101 179.638 177.584 -0.079 0.000 1.163 311 A CA 1.122 53.171 52.037 0.019 0.000 0.646 311 A CB -0.840 18.142 19.000 -0.030 0.000 0.806 311 A HN 0.226 nan 8.150 nan 0.000 0.448 312 L N -0.763 120.368 121.223 -0.154 0.000 2.240 312 L HA -0.097 4.243 4.340 0.000 0.000 0.211 312 L C 1.668 178.523 176.870 -0.026 0.000 1.106 312 L CA 0.925 55.575 54.840 -0.317 0.000 0.793 312 L CB -0.554 40.928 42.059 -0.962 0.000 0.927 312 L HN 0.303 nan 8.230 nan 0.000 0.446 313 D N -0.063 120.473 120.400 0.227 0.000 2.144 313 D HA -0.115 4.525 4.640 0.000 0.000 0.200 313 D C 2.320 178.736 176.300 0.194 0.000 0.978 313 D CA 1.017 55.229 54.000 0.354 0.000 0.833 313 D CB 0.142 41.154 40.800 0.353 0.000 0.961 313 D HN 0.122 nan 8.370 nan 0.000 0.470 314 V N 1.406 121.392 119.914 0.119 0.000 2.307 314 V HA -0.203 3.917 4.120 0.000 0.000 0.245 314 V C 2.519 178.645 176.094 0.053 0.000 1.045 314 V CA 0.943 63.284 62.300 0.068 0.000 1.024 314 V CB -0.496 31.351 31.823 0.040 0.000 0.651 314 V HN 0.120 nan 8.190 nan 0.000 0.449 315 L N 1.276 122.512 121.223 0.021 0.000 2.013 315 L HA -0.173 4.167 4.340 0.000 0.000 0.212 315 L C 2.450 179.354 176.870 0.056 0.000 1.073 315 L CA 2.564 57.397 54.840 -0.011 0.000 0.753 315 L CB -1.019 40.976 42.059 -0.107 0.000 0.890 315 L HN 0.228 nan 8.230 nan 0.000 0.432 316 A N -0.807 122.123 122.820 0.183 0.000 1.933 316 A HA -0.265 4.055 4.320 0.000 0.000 0.218 316 A C 2.484 180.167 177.584 0.165 0.000 1.175 316 A CA 2.042 54.253 52.037 0.291 0.000 0.628 316 A CB -0.636 18.634 19.000 0.450 0.000 0.814 316 A HN 0.546 nan 8.150 nan 0.000 0.444 317 K N -1.004 119.469 120.400 0.122 0.000 2.025 317 K HA -0.145 4.175 4.320 0.000 0.000 0.207 317 K C 2.200 178.823 176.600 0.038 0.000 1.049 317 K CA 0.995 57.325 56.287 0.072 0.000 0.933 317 K CB -0.113 32.423 32.500 0.060 0.000 0.714 317 K HN 0.204 nan 8.250 nan 0.000 0.438 318 R N 0.823 121.341 120.500 0.029 0.000 2.096 318 R HA -0.069 4.271 4.340 0.000 0.000 0.235 318 R C 2.269 178.553 176.300 -0.027 0.000 1.127 318 R CA 1.018 57.120 56.100 0.003 0.000 0.968 318 R CB -0.740 29.564 30.300 0.006 0.000 0.861 318 R HN 0.325 nan 8.270 nan 0.000 0.440 319 L N -0.301 120.910 121.223 -0.020 0.000 2.162 319 L HA 0.091 4.431 4.340 0.000 0.000 0.205 319 L C 2.652 179.492 176.870 -0.049 0.000 1.086 319 L CA 0.593 55.404 54.840 -0.048 0.000 0.778 319 L CB -0.410 41.623 42.059 -0.042 0.000 0.928 319 L HN 0.093 nan 8.230 nan 0.000 0.446 320 R N 0.735 121.228 120.500 -0.011 0.000 2.159 320 R HA -0.160 4.180 4.340 0.000 0.000 0.237 320 R C 2.197 178.443 176.300 -0.090 0.000 1.131 320 R CA 1.739 57.825 56.100 -0.025 0.000 0.982 320 R CB -0.017 30.290 30.300 0.011 0.000 0.868 320 R HN 0.446 nan 8.270 nan 0.000 0.453 321 S N -0.903 114.735 115.700 -0.104 0.000 2.575 321 S HA 0.137 4.607 4.470 0.000 0.000 0.215 321 S C 0.857 175.267 174.600 -0.318 0.000 0.966 321 S CA -0.310 57.789 58.200 -0.168 0.000 0.911 321 S CB 0.098 63.252 63.200 -0.077 0.000 0.780 321 S HN 0.124 nan 8.310 nan 0.000 0.514 322 M N 2.076 121.521 119.600 -0.258 0.000 2.240 322 M HA 0.248 4.728 4.480 0.000 0.000 0.333 322 M C -0.640 175.431 176.300 -0.381 0.000 1.110 322 M CA 0.176 55.321 55.300 -0.259 0.000 1.173 322 M CB 0.254 32.740 32.600 -0.191 0.000 1.458 322 M HN 0.235 nan 8.290 nan 0.000 0.458 323 H N 0.421 119.475 119.070 -0.026 0.000 2.595 323 H HA 0.449 5.005 4.556 0.000 0.000 0.313 323 H C -0.939 174.253 175.328 -0.228 0.000 1.023 323 H CA -0.547 55.434 56.048 -0.112 0.000 1.218 323 H CB 0.944 30.743 29.762 0.062 0.000 1.403 323 H HN 0.306 nan 8.280 nan 0.000 0.477 324 V N 4.916 124.636 119.914 -0.323 0.000 2.481 324 V HA 0.337 4.457 4.120 0.000 0.000 0.286 324 V C -0.570 175.158 176.094 -0.610 0.000 1.042 324 V CA -0.384 61.756 62.300 -0.268 0.000 0.928 324 V CB 0.515 32.269 31.823 -0.115 0.000 0.986 324 V HN 0.570 nan 8.190 nan 0.000 0.462 325 F N 4.252 124.253 119.950 0.084 0.000 2.578 325 F HA 0.623 5.150 4.527 -0.000 0.000 0.311 325 F C -0.316 175.521 175.800 0.062 0.000 1.094 325 F CA -0.866 57.174 58.000 0.067 0.000 0.923 325 F CB 1.762 40.801 39.000 0.063 0.000 1.230 325 F HN 0.126 nan 8.300 nan 0.000 0.450 326 I N 3.888 124.581 120.570 0.204 0.000 2.404 326 I HA 0.385 4.555 4.170 0.000 0.000 0.293 326 I C -0.972 175.197 176.117 0.087 0.000 0.992 326 I CA -0.793 60.587 61.300 0.132 0.000 1.149 326 I CB 1.568 39.623 38.000 0.092 0.000 1.315 326 I HN 0.388 nan 8.210 nan 0.000 0.446 327 L N 6.132 127.381 121.223 0.043 0.000 2.325 327 L HA 0.442 4.782 4.340 0.000 0.000 0.281 327 L C -0.367 176.425 176.870 -0.129 0.000 1.004 327 L CA -0.235 54.539 54.840 -0.110 0.000 0.823 327 L CB 1.229 43.123 42.059 -0.276 0.000 1.236 327 L HN 0.422 nan 8.230 nan 0.000 0.415 328 D N 3.318 123.652 120.400 -0.109 0.000 2.344 328 D HA 0.020 4.660 4.640 0.000 0.000 0.253 328 D C 0.289 176.528 176.300 -0.103 0.000 1.255 328 D CA 0.403 54.379 54.000 -0.041 0.000 0.894 328 D CB 0.406 41.194 40.800 -0.021 0.000 1.067 328 D HN 0.512 nan 8.370 nan 0.000 0.492 329 Y N 1.323 121.609 120.300 -0.023 0.000 2.544 329 Y HA 0.006 4.556 4.550 0.000 0.000 0.286 329 Y C 1.261 177.142 175.900 -0.031 0.000 1.141 329 Y CA 0.055 58.133 58.100 -0.036 0.000 1.299 329 Y CB 0.236 38.654 38.460 -0.070 0.000 1.030 329 Y HN 0.347 nan 8.280 nan 0.000 0.543 330 D N 1.788 122.248 120.400 0.099 0.000 2.826 330 D HA 0.000 4.640 4.640 0.000 0.000 0.229 330 D C -0.095 176.224 176.300 0.032 0.000 1.091 330 D CA 0.231 54.266 54.000 0.058 0.000 1.061 330 D CB -0.628 40.200 40.800 0.047 0.000 1.155 330 D HN 0.525 nan 8.370 nan 0.000 0.450 331 Q N -1.950 117.868 119.800 0.031 0.000 2.737 331 Q HA 0.355 4.695 4.340 0.000 0.000 0.307 331 Q C -0.928 175.082 176.000 0.016 0.000 0.905 331 Q CA -1.105 54.705 55.803 0.011 0.000 0.753 331 Q CB 0.242 28.973 28.738 -0.011 0.000 1.463 331 Q HN 0.074 nan 8.270 nan 0.000 0.455 332 S N -0.201 115.503 115.700 0.006 0.000 2.580 332 S HA 0.282 4.752 4.470 0.000 0.000 0.274 332 S C -1.666 172.936 174.600 0.003 0.000 1.329 332 S CA -0.753 57.451 58.200 0.007 0.000 1.036 332 S CB 0.729 63.929 63.200 0.001 0.000 0.919 332 S HN 0.590 nan 8.310 nan 0.000 0.515 333 P HA -0.228 nan 4.420 nan 0.000 0.218 333 P C 1.254 178.546 177.300 -0.013 0.000 1.147 333 P CA 1.967 65.071 63.100 0.008 0.000 0.827 333 P CB -0.251 31.454 31.700 0.009 0.000 0.778 334 A N -0.169 122.641 122.820 -0.016 0.000 1.930 334 A HA 0.114 4.434 4.320 0.000 0.000 0.215 334 A C 2.574 180.138 177.584 -0.033 0.000 1.176 334 A CA 1.571 53.593 52.037 -0.025 0.000 0.632 334 A CB -1.565 17.423 19.000 -0.020 0.000 0.819 334 A HN 0.288 nan 8.150 nan 0.000 0.445 335 G N -0.686 108.095 108.800 -0.031 0.000 2.394 335 G HA2 -0.210 3.750 3.960 0.000 0.000 0.214 335 G HA3 -0.210 3.750 3.960 0.000 0.000 0.214 335 G C 1.580 176.441 174.900 -0.066 0.000 1.176 335 G CA 1.272 46.347 45.100 -0.041 0.000 0.786 335 G HN 0.489 nan 8.290 nan 0.000 0.533 336 C N 0.116 119.370 119.300 -0.077 0.000 2.393 336 C HA -0.023 4.437 4.460 0.000 0.000 0.276 336 C C 2.841 177.753 174.990 -0.130 0.000 1.215 336 C CA 0.992 59.923 59.018 -0.144 0.000 1.743 336 C CB -0.755 26.911 27.740 -0.122 0.000 2.044 336 C HN 0.453 nan 8.230 nan 0.000 0.464 337 R N 1.039 121.491 120.500 -0.081 0.000 2.091 337 R HA -0.143 4.197 4.340 0.000 0.000 0.238 337 R C 1.803 178.060 176.300 -0.072 0.000 1.136 337 R CA 1.773 57.830 56.100 -0.072 0.000 0.959 337 R CB -0.930 29.337 30.300 -0.056 0.000 0.856 337 R HN 0.602 nan 8.270 nan 0.000 0.437 338 D N -0.160 120.202 120.400 -0.064 0.000 2.084 338 D HA -0.127 4.513 4.640 0.000 0.000 0.194 338 D C 1.705 177.966 176.300 -0.065 0.000 0.990 338 D CA 1.543 55.509 54.000 -0.057 0.000 0.826 338 D CB 0.023 40.795 40.800 -0.046 0.000 0.971 338 D HN 0.314 nan 8.370 nan 0.000 0.453 339 A N 1.250 124.023 122.820 -0.078 0.000 1.892 339 A HA -0.217 4.103 4.320 0.000 0.000 0.218 339 A C 2.198 179.727 177.584 -0.091 0.000 1.188 339 A CA 1.300 53.286 52.037 -0.084 0.000 0.631 339 A CB -0.855 18.079 19.000 -0.110 0.000 0.822 339 A HN 0.291 nan 8.150 nan 0.000 0.447 340 L N -0.525 120.633 121.223 -0.108 0.000 2.046 340 L HA -0.101 4.239 4.340 0.000 0.000 0.208 340 L C 2.286 179.100 176.870 -0.094 0.000 1.077 340 L CA 1.676 56.456 54.840 -0.101 0.000 0.747 340 L CB -0.459 41.545 42.059 -0.091 0.000 0.896 340 L HN 0.424 nan 8.230 nan 0.000 0.432 341 L N -1.218 119.957 121.223 -0.081 0.000 2.083 341 L HA -0.230 4.110 4.340 0.000 0.000 0.209 341 L C 2.596 179.421 176.870 -0.076 0.000 1.083 341 L CA 1.086 55.881 54.840 -0.075 0.000 0.752 341 L CB -0.259 41.763 42.059 -0.062 0.000 0.899 341 L HN 0.371 nan 8.230 nan 0.000 0.433 342 Q N -0.073 119.687 119.800 -0.067 0.000 2.084 342 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 342 Q C 2.034 177.995 176.000 -0.065 0.000 0.978 342 Q CA 1.414 57.184 55.803 -0.055 0.000 0.844 342 Q CB -0.182 28.531 28.738 -0.041 0.000 0.898 342 Q HN 0.446 nan 8.270 nan 0.000 0.426 343 L N -0.355 120.814 121.223 -0.089 0.000 2.622 343 L HA -0.084 4.256 4.340 0.000 0.000 0.233 343 L C 1.701 178.404 176.870 -0.279 0.000 1.156 343 L CA 0.708 55.467 54.840 -0.135 0.000 0.866 343 L CB -0.178 41.805 42.059 -0.126 0.000 0.980 343 L HN 0.215 nan 8.230 nan 0.000 0.448 344 T N -1.269 113.163 114.554 -0.203 0.000 2.985 344 T HA -0.085 4.265 4.350 0.000 0.000 0.266 344 T C 1.992 176.590 174.700 -0.169 0.000 1.076 344 T CA 1.176 63.148 62.100 -0.214 0.000 1.135 344 T CB 0.119 68.904 68.868 -0.138 0.000 0.890 344 T HN 0.352 nan 8.240 nan 0.000 0.480 345 S N 0.645 116.280 115.700 -0.109 0.000 2.440 345 S HA -0.030 4.440 4.470 0.000 0.000 0.238 345 S C 1.886 176.465 174.600 -0.035 0.000 1.010 345 S CA 1.035 59.199 58.200 -0.060 0.000 0.972 345 S CB -0.198 62.983 63.200 -0.033 0.000 0.774 345 S HN 0.587 nan 8.310 nan 0.000 0.501 346 G N 0.033 108.816 108.800 -0.029 0.000 3.519 346 G HA2 0.422 4.382 3.960 0.000 0.000 0.269 346 G HA3 0.422 4.382 3.960 0.000 0.000 0.269 346 G C 0.112 175.074 174.900 0.105 0.000 1.028 346 G CA -0.456 44.687 45.100 0.072 0.000 0.809 346 G HN 0.275 nan 8.290 nan 0.000 0.521 347 M N 0.908 120.447 119.600 -0.102 0.000 2.247 347 M HA 0.310 4.790 4.480 0.000 0.000 0.326 347 M C -0.250 176.015 176.300 -0.057 0.000 1.134 347 M CA -0.250 54.981 55.300 -0.114 0.000 1.136 347 M CB 1.951 34.361 32.600 -0.316 0.000 1.454 347 M HN -0.230 nan 8.290 nan 0.000 0.467 348 V N 2.244 122.107 119.914 -0.084 0.000 2.439 348 V HA 0.239 4.359 4.120 0.000 0.000 0.282 348 V C -0.084 175.988 176.094 -0.036 0.000 1.039 348 V CA -0.696 61.535 62.300 -0.115 0.000 0.913 348 V CB 1.146 32.799 31.823 -0.284 0.000 0.983 348 V HN 0.795 nan 8.190 nan 0.000 0.460 349 Q N 2.091 121.869 119.800 -0.038 0.000 2.205 349 Q HA 0.705 5.045 4.340 0.000 0.000 0.249 349 Q C 0.014 175.995 176.000 -0.031 0.000 0.948 349 Q CA -0.564 55.218 55.803 -0.036 0.000 0.895 349 Q CB 2.119 30.813 28.738 -0.073 0.000 1.249 349 Q HN 0.952 nan 8.270 nan 0.000 0.458 350 T N -2.598 111.937 114.554 -0.033 0.000 2.865 350 T HA 0.470 4.820 4.350 0.000 0.000 0.294 350 T C -0.792 173.860 174.700 -0.081 0.000 1.119 350 T CA -0.855 61.243 62.100 -0.004 0.000 1.007 350 T CB 1.011 69.927 68.868 0.080 0.000 1.225 350 T HN 0.513 nan 8.240 nan 0.000 0.515 351 H N -0.668 118.430 119.070 0.048 0.000 2.508 351 H HA 0.614 5.170 4.556 0.000 0.000 0.358 351 H C 0.679 176.040 175.328 0.056 0.000 1.212 351 H CA -0.066 56.008 56.048 0.044 0.000 1.356 351 H CB 1.130 30.914 29.762 0.038 0.000 1.525 351 H HN 0.719 nan 8.280 nan 0.000 0.578 352 V N -0.832 119.193 119.914 0.184 0.000 3.234 352 V HA 0.259 4.379 4.120 0.000 0.000 0.317 352 V C 0.913 177.091 176.094 0.140 0.000 1.081 352 V CA -0.615 61.772 62.300 0.147 0.000 1.037 352 V CB 1.496 33.391 31.823 0.121 0.000 1.148 352 V HN 0.848 nan 8.190 nan 0.000 0.453 353 T N 1.111 115.738 114.554 0.122 0.000 2.894 353 T HA 0.100 4.450 4.350 0.000 0.000 0.258 353 T C 0.807 175.543 174.700 0.060 0.000 1.043 353 T CA 1.581 63.727 62.100 0.075 0.000 1.141 353 T CB -0.173 68.719 68.868 0.039 0.000 0.873 353 T HN 1.083 nan 8.240 nan 0.000 0.449 354 T N -0.838 113.765 114.554 0.082 0.000 2.888 354 T HA 0.459 4.809 4.350 0.000 0.000 0.288 354 T C -2.224 172.520 174.700 0.074 0.000 1.063 354 T CA -1.619 60.521 62.100 0.066 0.000 1.010 354 T CB 1.745 70.652 68.868 0.065 0.000 1.214 354 T HN -0.198 nan 8.240 nan 0.000 0.533 355 P HA 0.154 nan 4.420 nan 0.000 0.224 355 P C 1.384 178.715 177.300 0.052 0.000 1.157 355 P CA 0.631 63.761 63.100 0.050 0.000 0.799 355 P CB -0.360 31.362 31.700 0.037 0.000 0.809 356 G N -0.164 108.673 108.800 0.061 0.000 3.124 356 G HA2 -0.012 3.948 3.960 0.000 0.000 0.212 356 G HA3 -0.012 3.948 3.960 0.000 0.000 0.212 356 G C 1.381 176.328 174.900 0.077 0.000 1.181 356 G CA 0.043 45.179 45.100 0.060 0.000 0.803 356 G HN 0.145 nan 8.290 nan 0.000 0.529 357 S N 0.644 116.407 115.700 0.105 0.000 2.355 357 S HA -0.074 4.396 4.470 0.000 0.000 0.222 357 S C 2.362 176.946 174.600 -0.027 0.000 1.031 357 S CA 0.461 58.726 58.200 0.108 0.000 0.993 357 S CB -0.094 63.220 63.200 0.190 0.000 0.859 357 S HN 0.283 nan 8.310 nan 0.000 0.453 358 I N 2.102 122.668 120.570 -0.007 0.000 2.091 358 I HA -0.139 4.031 4.170 0.000 0.000 0.239 358 I C -0.760 175.326 176.117 -0.052 0.000 1.061 358 I CA 1.692 62.971 61.300 -0.034 0.000 1.317 358 I CB -2.810 35.180 38.000 -0.016 0.000 1.031 358 I HN 0.189 nan 8.210 nan 0.000 0.401 359 P HA -0.108 nan 4.420 nan 0.000 0.215 359 P C 1.763 179.035 177.300 -0.047 0.000 1.153 359 P CA 1.772 64.854 63.100 -0.030 0.000 0.853 359 P CB -0.152 31.542 31.700 -0.010 0.000 0.788 360 T N -0.656 113.862 114.554 -0.060 0.000 2.746 360 T HA -0.098 4.252 4.350 0.000 0.000 0.267 360 T C 1.793 176.392 174.700 -0.169 0.000 1.039 360 T CA 1.063 63.107 62.100 -0.094 0.000 1.142 360 T CB -0.877 67.938 68.868 -0.087 0.000 0.866 360 T HN 0.077 nan 8.240 nan 0.000 0.444 361 I N 0.558 120.997 120.570 -0.218 0.000 2.252 361 I HA -0.183 3.987 4.170 0.000 0.000 0.245 361 I C 2.723 178.760 176.117 -0.133 0.000 1.102 361 I CA 0.731 61.911 61.300 -0.200 0.000 1.385 361 I CB -0.406 37.492 38.000 -0.170 0.000 1.064 361 I HN 0.327 nan 8.210 nan 0.000 0.414 362 C N 0.956 120.194 119.300 -0.104 0.000 2.413 362 C HA -0.202 4.258 4.460 0.000 0.000 0.277 362 C C 2.424 177.374 174.990 -0.067 0.000 1.228 362 C CA 1.212 60.179 59.018 -0.084 0.000 1.731 362 C CB -0.985 26.718 27.740 -0.061 0.000 2.042 362 C HN 0.529 nan 8.230 nan 0.000 0.468 363 D N 0.243 120.612 120.400 -0.051 0.000 2.264 363 D HA -0.084 4.556 4.640 0.000 0.000 0.208 363 D C 1.809 178.099 176.300 -0.016 0.000 0.966 363 D CA 0.644 54.627 54.000 -0.028 0.000 0.864 363 D CB -0.471 40.318 40.800 -0.017 0.000 0.933 363 D HN 0.387 nan 8.370 nan 0.000 0.499 364 L N 0.839 122.043 121.223 -0.032 0.000 2.044 364 L HA 0.021 4.361 4.340 0.000 0.000 0.205 364 L C 2.131 179.004 176.870 0.005 0.000 1.075 364 L CA 1.483 56.322 54.840 -0.002 0.000 0.747 364 L CB -0.659 41.382 42.059 -0.029 0.000 0.903 364 L HN -0.040 nan 8.230 nan 0.000 0.435 365 A N -0.151 122.625 122.820 -0.075 0.000 1.877 365 A HA -0.194 4.126 4.320 0.000 0.000 0.216 365 A C 2.381 179.941 177.584 -0.039 0.000 1.186 365 A CA 1.764 53.721 52.037 -0.133 0.000 0.620 365 A CB -0.554 18.322 19.000 -0.208 0.000 0.822 365 A HN 0.491 nan 8.150 nan 0.000 0.443 366 R N -0.963 119.522 120.500 -0.024 0.000 2.115 366 R HA -0.055 4.285 4.340 0.000 0.000 0.226 366 R C 2.131 178.450 176.300 0.032 0.000 1.100 366 R CA 1.624 57.725 56.100 0.003 0.000 0.980 366 R CB -0.817 29.478 30.300 -0.009 0.000 0.875 366 R HN 0.533 nan 8.270 nan 0.000 0.445 367 T N 1.303 115.881 114.554 0.041 0.000 2.777 367 T HA -0.122 4.228 4.350 0.000 0.000 0.266 367 T C 1.411 176.151 174.700 0.066 0.000 1.040 367 T CA 1.096 63.221 62.100 0.042 0.000 1.141 367 T CB -0.312 68.579 68.868 0.039 0.000 0.868 367 T HN 0.140 nan 8.240 nan 0.000 0.444 368 F N 2.471 122.386 119.950 -0.058 0.000 2.069 368 F HA -0.041 4.486 4.527 0.000 0.000 0.298 368 F C 2.489 178.240 175.800 -0.082 0.000 1.113 368 F CA 1.126 59.084 58.000 -0.070 0.000 1.214 368 F CB -0.916 38.037 39.000 -0.078 0.000 0.978 368 F HN 0.142 nan 8.300 nan 0.000 0.474 369 A N 0.840 123.825 122.820 0.276 0.000 1.869 369 A HA -0.318 4.002 4.320 0.000 0.000 0.218 369 A C 2.414 180.019 177.584 0.035 0.000 1.203 369 A CA 2.342 54.462 52.037 0.139 0.000 0.638 369 A CB -1.175 17.868 19.000 0.071 0.000 0.831 369 A HN 0.532 nan 8.150 nan 0.000 0.450 370 R N -0.369 120.142 120.500 0.019 0.000 2.103 370 R HA -0.215 4.125 4.340 0.000 0.000 0.242 370 R C 2.212 178.486 176.300 -0.043 0.000 1.142 370 R CA 2.123 58.218 56.100 -0.008 0.000 0.960 370 R CB -0.295 30.003 30.300 -0.003 0.000 0.858 370 R HN 0.739 nan 8.270 nan 0.000 0.439 371 E N -0.594 119.558 120.200 -0.079 0.000 2.140 371 E HA -0.075 4.275 4.350 0.000 0.000 0.191 371 E C 1.731 178.223 176.600 -0.179 0.000 0.973 371 E CA 0.811 57.140 56.400 -0.117 0.000 0.829 371 E CB 0.182 29.808 29.700 -0.123 0.000 0.781 371 E HN 0.394 nan 8.360 nan 0.000 0.466 372 M N -0.065 119.358 119.600 -0.296 0.000 2.421 372 M HA 0.213 4.693 4.480 0.000 0.000 0.258 372 M C 0.858 177.009 176.300 -0.248 0.000 1.122 372 M CA 0.049 55.131 55.300 -0.363 0.000 1.078 372 M CB 1.367 33.537 32.600 -0.716 0.000 1.380 372 M HN -0.019 nan 8.290 nan 0.000 0.499 373 G N 0.442 109.161 108.800 -0.135 0.000 2.380 373 G HA2 0.142 4.102 3.960 0.000 0.000 0.262 373 G HA3 0.142 4.102 3.960 0.000 0.000 0.262 373 G C 0.181 175.051 174.900 -0.050 0.000 1.243 373 G CA -0.203 44.863 45.100 -0.056 0.000 0.865 373 G HN 0.319 nan 8.290 nan 0.000 0.513 374 E N 1.138 121.315 120.200 -0.039 0.000 2.083 374 E HA 0.449 4.799 4.350 0.000 0.000 0.193 374 E C 1.063 177.665 176.600 0.003 0.000 0.950 374 E CA 0.842 57.229 56.400 -0.023 0.000 0.849 374 E CB 0.439 30.126 29.700 -0.021 0.000 0.827 374 E HN 0.684 nan 8.360 nan 0.000 0.465 375 A N 0.000 122.832 122.820 0.019 0.000 2.254 375 A HA 0.000 4.320 4.320 0.000 0.000 0.244 375 A CA 0.000 nan 52.037 nan 0.000 0.836 375 A CB 0.000 19.000 19.000 0.000 0.000 0.831 375 A HN 0.000 nan 8.150 nan 0.000 0.486