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 3ny4_1_A DATA FIRST_RESID 43 DATA SEQUENCE DLADRFAELE RRYDARLGVY VPATGTTAAI EYRADERFAF CSTFAAPLVA DATA SEQUENCE AVLHQNPLTH LDKLITYTSD DIRSISPVAQ QHVQTGMTIG QLCDAAIRYS DATA SEQUENCE DGTAANLLLA DLGGPGGGTA AFTGYLRSLG DTVSRLDAEE PELNRDPPGD DATA SEQUENCE ERDTTTPHAI ALVLQQLVLG NALPPDKRAL LTDWMARNTT GAKRIRAGFP DATA SEQUENCE ADWKVIDKTG TGDYGRANDI AVVWSPTGVP YVVAVMSDRA GGGYDAEPRE DATA SEQUENCE ALLAEAATCV AGVLA 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 43 D HA 0.000 nan 4.640 nan 0.000 0.175 43 D C 0.000 176.185 176.300 -0.191 0.000 2.045 43 D CA 0.000 53.933 54.000 -0.111 0.000 0.868 43 D CB 0.000 40.762 40.800 -0.063 0.000 0.688 44 L N 2.529 123.607 121.223 -0.242 0.000 2.012 44 L HA -0.112 4.244 4.340 0.028 0.000 0.210 44 L C 2.438 178.987 176.870 -0.534 0.000 1.073 44 L CA 1.904 56.445 54.840 -0.499 0.000 0.748 44 L CB -0.489 41.322 42.059 -0.413 0.000 0.891 44 L HN 0.686 nan 8.230 nan 0.000 0.431 45 A N -0.354 122.385 122.820 -0.134 0.000 1.902 45 A HA -0.248 4.088 4.320 0.028 0.000 0.217 45 A C 1.870 179.459 177.584 0.007 0.000 1.181 45 A CA 2.018 54.117 52.037 0.103 0.000 0.623 45 A CB -0.535 18.630 19.000 0.274 0.000 0.818 45 A HN 0.405 nan 8.150 nan 0.000 0.443 46 D N -0.520 119.853 120.400 -0.045 0.000 2.117 46 D HA -0.126 4.530 4.640 0.028 0.000 0.197 46 D C 2.159 178.398 176.300 -0.103 0.000 0.987 46 D CA 0.880 54.855 54.000 -0.042 0.000 0.829 46 D CB -0.311 40.462 40.800 -0.045 0.000 0.961 46 D HN 0.247 nan 8.370 nan 0.000 0.460 47 R N 0.041 120.405 120.500 -0.226 0.000 2.081 47 R HA -0.078 4.278 4.340 0.028 0.000 0.235 47 R C 2.343 178.521 176.300 -0.202 0.000 1.131 47 R CA 0.602 56.548 56.100 -0.257 0.000 0.960 47 R CB -0.839 29.220 30.300 -0.401 0.000 0.856 47 R HN 0.259 nan 8.270 nan 0.000 0.436 48 F N 0.759 120.524 119.950 -0.308 0.000 2.134 48 F HA -0.062 4.481 4.527 0.027 0.000 0.299 48 F C 2.553 178.128 175.800 -0.375 0.000 1.097 48 F CA 0.759 58.449 58.000 -0.516 0.000 1.264 48 F CB -1.160 37.128 39.000 -1.187 0.000 1.001 48 F HN 0.050 nan 8.300 nan 0.000 0.479 49 A N -0.130 122.658 122.820 -0.053 0.000 1.933 49 A HA -0.191 4.146 4.320 0.028 0.000 0.218 49 A C 2.153 179.789 177.584 0.086 0.000 1.175 49 A CA 1.677 53.788 52.037 0.122 0.000 0.628 49 A CB -0.773 18.334 19.000 0.177 0.000 0.814 49 A HN 0.428 nan 8.150 nan 0.000 0.444 50 E N -0.083 120.140 120.200 0.038 0.000 2.077 50 E HA -0.158 4.209 4.350 0.028 0.000 0.193 50 E C 1.920 178.560 176.600 0.066 0.000 0.989 50 E CA 1.203 57.622 56.400 0.033 0.000 0.800 50 E CB -0.314 29.384 29.700 -0.002 0.000 0.746 50 E HN 0.638 nan 8.360 nan 0.000 0.452 51 L N 0.963 122.246 121.223 0.101 0.000 2.046 51 L HA -0.207 4.150 4.340 0.028 0.000 0.208 51 L C 2.351 179.375 176.870 0.257 0.000 1.077 51 L CA 1.223 56.190 54.840 0.212 0.000 0.747 51 L CB -0.451 41.733 42.059 0.208 0.000 0.896 51 L HN 0.148 nan 8.230 nan 0.000 0.432 52 E N 0.047 120.356 120.200 0.181 0.000 2.058 52 E HA -0.235 4.132 4.350 0.028 0.000 0.194 52 E C 2.365 179.058 176.600 0.154 0.000 0.997 52 E CA 1.162 57.674 56.400 0.187 0.000 0.801 52 E CB -0.076 29.741 29.700 0.195 0.000 0.746 52 E HN 0.438 nan 8.360 nan 0.000 0.450 53 R N 0.405 120.971 120.500 0.109 0.000 2.075 53 R HA -0.095 4.261 4.340 0.028 0.000 0.232 53 R C 2.487 178.801 176.300 0.023 0.000 1.126 53 R CA 1.083 57.221 56.100 0.063 0.000 0.963 53 R CB -0.262 30.063 30.300 0.042 0.000 0.858 53 R HN 0.061 nan 8.270 nan 0.000 0.435 54 R N 0.102 120.597 120.500 -0.008 0.000 2.081 54 R HA -0.157 4.199 4.340 0.028 0.000 0.235 54 R C 0.869 176.992 176.300 -0.294 0.000 1.131 54 R CA 1.594 57.580 56.100 -0.189 0.000 0.960 54 R CB -0.013 30.105 30.300 -0.303 0.000 0.856 54 R HN 0.263 nan 8.270 nan 0.000 0.436 55 Y N 0.030 120.350 120.300 0.032 0.000 2.485 55 Y HA 0.140 4.705 4.550 0.026 0.000 0.260 55 Y C -0.178 175.747 175.900 0.043 0.000 1.173 55 Y CA -0.105 58.015 58.100 0.034 0.000 1.252 55 Y CB 0.403 38.884 38.460 0.035 0.000 1.123 55 Y HN 0.163 nan 8.280 nan 0.000 0.524 56 D N 1.019 121.501 120.400 0.138 0.000 2.740 56 D HA -0.184 4.473 4.640 0.028 0.000 0.231 56 D C -0.376 176.005 176.300 0.136 0.000 1.194 56 D CA 0.844 54.911 54.000 0.112 0.000 0.673 56 D CB -0.734 40.115 40.800 0.082 0.000 0.995 56 D HN 0.391 nan 8.370 nan 0.000 0.411 57 A N 1.346 124.261 122.820 0.160 0.000 2.479 57 A HA 0.820 5.156 4.320 0.028 0.000 0.296 57 A C -0.305 177.377 177.584 0.162 0.000 1.121 57 A CA -0.758 51.375 52.037 0.159 0.000 0.743 57 A CB 1.562 20.664 19.000 0.170 0.000 1.323 57 A HN 0.267 nan 8.150 nan 0.000 0.415 58 R N 0.454 121.061 120.500 0.179 0.000 2.338 58 R HA 0.615 4.972 4.340 0.028 0.000 0.317 58 R C -1.854 174.645 176.300 0.333 0.000 0.968 58 R CA -0.522 55.717 56.100 0.232 0.000 0.849 58 R CB 1.069 31.463 30.300 0.158 0.000 1.128 58 R HN 0.648 nan 8.270 nan 0.000 0.448 59 L N 3.298 124.713 121.223 0.320 0.000 2.341 59 L HA 0.715 5.071 4.340 0.028 0.000 0.278 59 L C -0.852 176.142 176.870 0.207 0.000 1.005 59 L CA -0.109 54.829 54.840 0.164 0.000 0.818 59 L CB 2.147 44.235 42.059 0.049 0.000 1.259 59 L HN 0.720 nan 8.230 nan 0.000 0.418 60 G N 4.056 112.739 108.800 -0.195 0.000 2.513 60 G HA2 0.658 4.634 3.960 0.028 0.000 0.317 60 G HA3 0.658 4.634 3.960 0.028 0.000 0.317 60 G C -1.875 172.856 174.900 -0.281 0.000 1.277 60 G CA -0.489 44.486 45.100 -0.208 0.000 0.955 60 G HN 0.544 nan 8.290 nan 0.000 0.484 61 V N 1.901 121.725 119.914 -0.151 0.000 2.760 61 V HA 0.589 4.725 4.120 0.028 0.000 0.309 61 V C -1.510 174.608 176.094 0.041 0.000 1.077 61 V CA -0.837 61.358 62.300 -0.175 0.000 0.910 61 V CB 1.798 33.338 31.823 -0.471 0.000 1.008 61 V HN 0.775 nan 8.190 nan 0.000 0.424 62 Y N 3.361 123.612 120.300 -0.083 0.000 2.433 62 Y HA 0.750 5.316 4.550 0.027 0.000 0.337 62 Y C -1.086 174.809 175.900 -0.008 0.000 1.026 62 Y CA -0.730 57.346 58.100 -0.040 0.000 1.037 62 Y CB 2.238 40.679 38.460 -0.031 0.000 1.245 62 Y HN 0.393 nan 8.280 nan 0.000 0.443 63 V N 7.980 127.588 119.914 -0.511 0.000 2.443 63 V HA 0.422 4.559 4.120 0.028 0.000 0.293 63 V C -2.402 173.327 176.094 -0.608 0.000 1.021 63 V CA -2.150 59.953 62.300 -0.329 0.000 0.848 63 V CB 1.610 33.356 31.823 -0.128 0.000 0.998 63 V HN 0.647 nan 8.190 nan 0.000 0.424 64 P HA 0.170 nan 4.420 nan 0.000 0.268 64 P C -0.065 177.183 177.300 -0.087 0.000 1.208 64 P CA 0.155 63.164 63.100 -0.152 0.000 0.777 64 P CB 0.550 32.317 31.700 0.112 0.000 0.875 65 A N 2.286 125.078 122.820 -0.047 0.000 2.466 65 A HA 0.444 4.780 4.320 0.028 0.000 0.238 65 A C 0.755 178.352 177.584 0.022 0.000 1.074 65 A CA 0.586 52.624 52.037 0.001 0.000 0.774 65 A CB -0.591 18.418 19.000 0.014 0.000 1.015 65 A HN 0.645 nan 8.150 nan 0.000 0.498 66 T N -1.554 113.023 114.554 0.039 0.000 2.807 66 T HA 0.584 4.951 4.350 0.028 0.000 0.277 66 T C 1.347 176.057 174.700 0.018 0.000 1.006 66 T CA 0.032 62.136 62.100 0.006 0.000 1.006 66 T CB 1.067 69.922 68.868 -0.021 0.000 1.274 66 T HN 1.095 nan 8.240 nan 0.000 0.569 67 G N 0.096 108.897 108.800 0.003 0.000 2.450 67 G HA2 -0.100 3.877 3.960 0.028 0.000 0.220 67 G HA3 -0.100 3.877 3.960 0.028 0.000 0.220 67 G C 1.308 176.224 174.900 0.027 0.000 1.130 67 G CA 1.500 46.607 45.100 0.011 0.000 0.760 67 G HN 1.113 nan 8.290 nan 0.000 0.557 68 T N -2.815 111.766 114.554 0.045 0.000 3.040 68 T HA 0.284 4.651 4.350 0.028 0.000 0.266 68 T C 0.715 175.460 174.700 0.076 0.000 1.005 68 T CA 0.640 62.775 62.100 0.058 0.000 0.906 68 T CB 0.489 69.396 68.868 0.066 0.000 1.082 68 T HN 0.349 nan 8.240 nan 0.000 0.531 69 T N 0.263 114.873 114.554 0.095 0.000 2.861 69 T HA 0.818 5.184 4.350 0.028 0.000 0.287 69 T C 0.026 174.758 174.700 0.054 0.000 1.003 69 T CA -0.653 61.502 62.100 0.091 0.000 0.977 69 T CB 1.708 70.672 68.868 0.160 0.000 0.996 69 T HN 0.391 nan 8.240 nan 0.000 0.448 70 A N 2.561 125.396 122.820 0.025 0.000 2.406 70 A HA 0.703 5.039 4.320 0.028 0.000 0.243 70 A C 1.017 178.583 177.584 -0.029 0.000 1.082 70 A CA -0.294 51.745 52.037 0.003 0.000 0.786 70 A CB -0.569 18.432 19.000 0.001 0.000 1.029 70 A HN 1.629 nan 8.150 nan 0.000 0.495 71 A N 0.989 123.770 122.820 -0.065 0.000 2.531 71 A HA 0.447 4.784 4.320 0.028 0.000 0.236 71 A C 0.065 177.548 177.584 -0.168 0.000 1.062 71 A CA 0.173 52.094 52.037 -0.193 0.000 0.760 71 A CB -0.306 18.562 19.000 -0.219 0.000 0.995 71 A HN 0.686 nan 8.150 nan 0.000 0.501 72 I N 2.018 122.443 120.570 -0.242 0.000 2.336 72 I HA 0.343 4.530 4.170 0.028 0.000 0.292 72 I C 0.107 176.156 176.117 -0.114 0.000 0.991 72 I CA -0.078 61.165 61.300 -0.096 0.000 1.227 72 I CB 1.256 39.242 38.000 -0.024 0.000 1.366 72 I HN 0.852 nan 8.210 nan 0.000 0.466 73 E N 6.964 127.204 120.200 0.067 0.000 2.290 73 E HA 0.421 4.787 4.350 0.028 0.000 0.274 73 E C -1.758 174.989 176.600 0.245 0.000 0.889 73 E CA -0.930 55.565 56.400 0.158 0.000 0.760 73 E CB 2.515 32.319 29.700 0.173 0.000 1.206 73 E HN 0.542 nan 8.360 nan 0.000 0.419 74 Y N 2.515 122.844 120.300 0.050 0.000 2.307 74 Y HA 0.288 4.855 4.550 0.028 0.000 0.323 74 Y C -0.248 175.668 175.900 0.026 0.000 1.100 74 Y CA -0.630 57.494 58.100 0.041 0.000 1.140 74 Y CB 1.316 39.754 38.460 -0.036 0.000 1.159 74 Y HN 0.767 nan 8.280 nan 0.000 0.436 75 R N 2.807 123.129 120.500 -0.296 0.000 3.627 75 R HA -0.282 4.074 4.340 0.028 0.000 0.281 75 R C 0.927 177.276 176.300 0.081 0.000 1.140 75 R CA 0.753 56.794 56.100 -0.100 0.000 0.761 75 R CB -1.621 28.672 30.300 -0.012 0.000 1.181 75 R HN 0.684 nan 8.270 nan 0.000 0.472 76 A N 0.284 123.145 122.820 0.069 0.000 2.067 76 A HA -0.120 4.217 4.320 0.028 0.000 0.219 76 A C 1.366 178.996 177.584 0.076 0.000 1.158 76 A CA 1.317 53.413 52.037 0.099 0.000 0.661 76 A CB 0.102 19.198 19.000 0.159 0.000 0.801 76 A HN 0.306 nan 8.150 nan 0.000 0.452 77 D N 0.007 120.447 120.400 0.065 0.000 2.363 77 D HA 0.099 4.756 4.640 0.028 0.000 0.214 77 D C -0.141 176.173 176.300 0.022 0.000 1.093 77 D CA 0.029 54.057 54.000 0.048 0.000 0.837 77 D CB 0.236 41.064 40.800 0.047 0.000 0.948 77 D HN 0.584 nan 8.370 nan 0.000 0.507 78 E N 1.055 121.286 120.200 0.052 0.000 2.343 78 E HA 0.267 4.634 4.350 0.028 0.000 0.269 78 E C 0.241 176.833 176.600 -0.013 0.000 1.047 78 E CA -0.355 56.026 56.400 -0.031 0.000 0.874 78 E CB 1.578 31.214 29.700 -0.107 0.000 1.033 78 E HN -0.105 nan 8.360 nan 0.000 0.409 79 R N 1.775 122.185 120.500 -0.150 0.000 2.438 79 R HA 0.337 4.694 4.340 0.028 0.000 0.287 79 R C -0.758 175.368 176.300 -0.290 0.000 1.077 79 R CA 0.132 56.159 56.100 -0.122 0.000 1.034 79 R CB 0.426 30.650 30.300 -0.127 0.000 0.993 79 R HN 0.327 nan 8.270 nan 0.000 0.459 80 F N 0.085 119.972 119.950 -0.105 0.000 2.588 80 F HA 0.398 4.942 4.527 0.028 0.000 0.310 80 F C 0.182 175.925 175.800 -0.095 0.000 1.082 80 F CA -1.124 56.828 58.000 -0.081 0.000 0.929 80 F CB 1.512 40.474 39.000 -0.063 0.000 1.254 80 F HN 0.519 nan 8.300 nan 0.000 0.455 81 A N 2.110 125.014 122.820 0.139 0.000 2.540 81 A HA 0.162 4.498 4.320 0.028 0.000 0.239 81 A C 0.866 178.541 177.584 0.151 0.000 1.061 81 A CA 0.056 52.163 52.037 0.118 0.000 0.758 81 A CB -0.265 18.810 19.000 0.125 0.000 0.991 81 A HN 0.832 nan 8.150 nan 0.000 0.502 82 F N 1.778 121.787 119.950 0.099 0.000 2.091 82 F HA -0.232 4.310 4.527 0.026 0.000 0.299 82 F C 2.035 177.910 175.800 0.125 0.000 1.103 82 F CA 1.679 59.753 58.000 0.123 0.000 1.228 82 F CB -0.617 38.458 39.000 0.124 0.000 0.984 82 F HN 0.751 nan 8.300 nan 0.000 0.477 83 C N -1.279 118.208 119.300 0.313 0.000 0.168 83 C HA -0.331 4.145 4.460 0.028 0.000 0.017 83 C C 2.174 177.355 174.990 0.319 0.000 0.171 83 C CA 0.203 59.357 59.018 0.227 0.000 0.499 83 C CB -1.733 26.099 27.740 0.154 0.000 3.212 83 C HN 0.443 nan 8.230 nan 0.000 1.118 84 S N 0.987 116.821 115.700 0.223 0.000 2.603 84 S HA -0.059 4.428 4.470 0.028 0.000 0.229 84 S C 1.683 176.349 174.600 0.109 0.000 0.972 84 S CA 1.353 59.654 58.200 0.168 0.000 0.935 84 S CB -0.466 62.765 63.200 0.051 0.000 0.769 84 S HN 0.970 nan 8.310 nan 0.000 0.536 85 T N 0.524 115.212 114.554 0.222 0.000 2.897 85 T HA -0.173 4.193 4.350 0.028 0.000 0.271 85 T C 1.569 176.408 174.700 0.233 0.000 1.084 85 T CA 1.083 63.318 62.100 0.224 0.000 1.123 85 T CB -0.893 68.150 68.868 0.291 0.000 0.865 85 T HN 0.615 nan 8.240 nan 0.000 0.496 86 F N 1.930 121.884 119.950 0.006 0.000 2.408 86 F HA 0.389 4.932 4.527 0.027 0.000 0.300 86 F C 2.321 178.016 175.800 -0.175 0.000 1.090 86 F CA 0.006 57.824 58.000 -0.303 0.000 1.427 86 F CB -0.745 37.608 39.000 -1.078 0.000 1.070 86 F HN 0.242 nan 8.300 nan 0.000 0.549 87 A N 1.250 123.544 122.820 -0.877 0.000 1.972 87 A HA 0.020 4.356 4.320 0.028 0.000 0.219 87 A C 2.495 179.897 177.584 -0.304 0.000 1.169 87 A CA 1.572 53.140 52.037 -0.782 0.000 0.635 87 A CB -1.348 17.303 19.000 -0.581 0.000 0.810 87 A HN 0.584 nan 8.150 nan 0.000 0.446 88 A N 0.552 123.307 122.820 -0.108 0.000 1.845 88 A HA -0.050 4.287 4.320 0.028 0.000 0.215 88 A C 0.369 178.015 177.584 0.104 0.000 1.195 88 A CA 1.710 53.764 52.037 0.030 0.000 0.616 88 A CB -1.536 17.516 19.000 0.087 0.000 0.832 88 A HN 0.491 nan 8.150 nan 0.000 0.443 89 P HA -0.097 nan 4.420 nan 0.000 0.223 89 P C 1.593 179.066 177.300 0.288 0.000 1.151 89 P CA 0.839 64.123 63.100 0.307 0.000 0.787 89 P CB -0.131 31.805 31.700 0.393 0.000 0.788 90 L N 0.209 121.601 121.223 0.283 0.000 2.017 90 L HA -0.109 4.248 4.340 0.028 0.000 0.208 90 L C 2.376 179.238 176.870 -0.013 0.000 1.073 90 L CA 1.782 56.717 54.840 0.158 0.000 0.745 90 L CB -1.304 40.645 42.059 -0.184 0.000 0.894 90 L HN -0.240 nan 8.230 nan 0.000 0.432 91 V N 0.234 120.116 119.914 -0.052 0.000 2.343 91 V HA -0.288 3.848 4.120 0.028 0.000 0.247 91 V C 2.833 178.944 176.094 0.029 0.000 1.051 91 V CA 1.581 63.867 62.300 -0.024 0.000 1.036 91 V CB -1.346 30.461 31.823 -0.026 0.000 0.654 91 V HN 0.632 nan 8.190 nan 0.000 0.451 92 A N 0.049 122.892 122.820 0.038 0.000 1.908 92 A HA -0.178 4.159 4.320 0.028 0.000 0.218 92 A C 2.445 179.902 177.584 -0.211 0.000 1.181 92 A CA 2.263 54.318 52.037 0.030 0.000 0.627 92 A CB -0.822 18.271 19.000 0.155 0.000 0.818 92 A HN 0.582 nan 8.150 nan 0.000 0.445 93 A N -0.655 121.822 122.820 -0.572 0.000 1.877 93 A HA -0.027 4.309 4.320 0.028 0.000 0.216 93 A C 2.243 179.675 177.584 -0.253 0.000 1.186 93 A CA 1.898 53.408 52.037 -0.878 0.000 0.620 93 A CB -0.987 17.545 19.000 -0.780 0.000 0.822 93 A HN 0.429 nan 8.150 nan 0.000 0.443 94 V N 0.045 119.896 119.914 -0.106 0.000 2.358 94 V HA -0.237 3.900 4.120 0.028 0.000 0.246 94 V C 2.562 178.687 176.094 0.051 0.000 1.047 94 V CA 1.834 64.135 62.300 0.003 0.000 1.035 94 V CB -0.758 31.085 31.823 0.033 0.000 0.658 94 V HN 0.551 nan 8.190 nan 0.000 0.452 95 L N -0.403 120.861 121.223 0.068 0.000 2.017 95 L HA -0.235 4.122 4.340 0.028 0.000 0.208 95 L C 2.627 179.544 176.870 0.078 0.000 1.073 95 L CA 2.265 57.167 54.840 0.105 0.000 0.745 95 L CB -0.810 41.331 42.059 0.138 0.000 0.894 95 L HN 0.470 nan 8.230 nan 0.000 0.432 96 H N -0.304 118.760 119.070 -0.009 0.000 2.387 96 H HA -0.242 4.331 4.556 0.027 0.000 0.299 96 H C 2.226 177.556 175.328 0.004 0.000 1.090 96 H CA 1.905 57.964 56.048 0.018 0.000 1.332 96 H CB 0.108 29.903 29.762 0.055 0.000 1.386 96 H HN 0.201 nan 8.280 nan 0.000 0.516 97 Q N 0.489 120.248 119.800 -0.068 0.000 2.297 97 Q HA 0.023 4.379 4.340 0.028 0.000 0.204 97 Q C -0.471 175.430 176.000 -0.164 0.000 0.962 97 Q CA 0.623 56.360 55.803 -0.111 0.000 0.879 97 Q CB 0.286 29.007 28.738 -0.028 0.000 0.947 97 Q HN 0.483 nan 8.270 nan 0.000 0.462 98 N N -0.017 118.600 118.700 -0.138 0.000 2.321 98 N HA 0.389 5.146 4.740 0.028 0.000 0.290 98 N C -2.858 172.612 175.510 -0.066 0.000 1.212 98 N CA -1.671 51.287 53.050 -0.154 0.000 0.767 98 N CB 1.655 39.984 38.487 -0.264 0.000 1.494 98 N HN -0.112 nan 8.380 nan 0.000 0.479 99 P HA 0.129 nan 4.420 nan 0.000 0.269 99 P C 1.129 178.461 177.300 0.053 0.000 1.215 99 P CA -0.244 62.856 63.100 -0.000 0.000 0.780 99 P CB 0.986 32.688 31.700 0.005 0.000 0.898 100 L N 0.971 122.220 121.223 0.044 0.000 2.191 100 L HA -0.166 4.191 4.340 0.028 0.000 0.212 100 L C 2.052 178.968 176.870 0.076 0.000 1.103 100 L CA 2.117 56.993 54.840 0.060 0.000 0.769 100 L CB -1.005 41.073 42.059 0.032 0.000 0.908 100 L HN 0.526 nan 8.230 nan 0.000 0.438 101 T N -5.405 109.190 114.554 0.068 0.000 3.113 101 T HA -0.204 4.163 4.350 0.028 0.000 0.263 101 T C 1.587 176.346 174.700 0.099 0.000 1.143 101 T CA 0.700 62.839 62.100 0.065 0.000 1.090 101 T CB -0.459 68.436 68.868 0.046 0.000 0.922 101 T HN 0.343 nan 8.240 nan 0.000 0.521 102 H N 1.335 120.415 119.070 0.017 0.000 2.489 102 H HA 0.129 4.702 4.556 0.028 0.000 0.295 102 H C 1.731 177.076 175.328 0.029 0.000 1.082 102 H CA 0.930 56.989 56.048 0.018 0.000 1.295 102 H CB -0.662 29.107 29.762 0.012 0.000 1.380 102 H HN 0.366 nan 8.280 nan 0.000 0.548 103 L N -0.059 121.185 121.223 0.035 0.000 2.261 103 L HA -0.150 4.207 4.340 0.028 0.000 0.216 103 L C 1.100 177.948 176.870 -0.036 0.000 1.114 103 L CA 1.214 56.055 54.840 0.002 0.000 0.777 103 L CB -0.204 41.912 42.059 0.095 0.000 0.910 103 L HN 0.369 nan 8.230 nan 0.000 0.440 104 D N -0.289 120.093 120.400 -0.029 0.000 2.339 104 D HA -0.010 4.646 4.640 0.028 0.000 0.217 104 D C 0.827 177.099 176.300 -0.048 0.000 1.050 104 D CA 0.256 54.243 54.000 -0.023 0.000 0.856 104 D CB 0.281 41.084 40.800 0.004 0.000 0.922 104 D HN 0.221 nan 8.370 nan 0.000 0.518 105 K N 1.625 121.959 120.400 -0.110 0.000 2.379 105 K HA 0.101 4.438 4.320 0.028 0.000 0.284 105 K C -0.292 176.253 176.600 -0.091 0.000 1.044 105 K CA -0.554 55.669 56.287 -0.106 0.000 0.974 105 K CB 0.672 33.061 32.500 -0.186 0.000 0.962 105 K HN -0.109 nan 8.250 nan 0.000 0.474 106 L N 6.529 127.728 121.223 -0.040 0.000 2.319 106 L HA 0.254 4.611 4.340 0.028 0.000 0.280 106 L C -0.806 176.062 176.870 -0.003 0.000 1.099 106 L CA -0.029 54.800 54.840 -0.018 0.000 0.828 106 L CB 0.566 42.623 42.059 -0.004 0.000 1.150 106 L HN 0.526 nan 8.230 nan 0.000 0.442 107 I N 4.468 125.049 120.570 0.019 0.000 2.354 107 I HA 0.320 4.507 4.170 0.028 0.000 0.292 107 I C 0.413 176.615 176.117 0.142 0.000 0.989 107 I CA -0.319 61.019 61.300 0.063 0.000 1.188 107 I CB 1.232 39.259 38.000 0.044 0.000 1.342 107 I HN 0.676 nan 8.210 nan 0.000 0.457 108 T N 4.462 119.081 114.554 0.110 0.000 2.929 108 T HA 0.782 5.149 4.350 0.028 0.000 0.284 108 T C -0.608 174.195 174.700 0.171 0.000 1.014 108 T CA -0.474 61.665 62.100 0.066 0.000 1.051 108 T CB 1.777 70.638 68.868 -0.012 0.000 1.028 108 T HN 0.532 nan 8.240 nan 0.000 0.485 109 Y N -1.397 118.900 120.300 -0.004 0.000 2.689 109 Y HA 0.782 5.348 4.550 0.027 0.000 0.333 109 Y C -0.337 175.563 175.900 -0.001 0.000 1.208 109 Y CA -1.167 56.931 58.100 -0.004 0.000 1.055 109 Y CB 0.910 39.365 38.460 -0.007 0.000 1.304 109 Y HN 0.994 nan 8.280 nan 0.000 0.455 110 T N -3.006 111.622 114.554 0.122 0.000 2.669 110 T HA 0.371 4.737 4.350 0.028 0.000 0.283 110 T C 0.399 175.147 174.700 0.080 0.000 1.019 110 T CA -0.263 61.852 62.100 0.025 0.000 1.039 110 T CB 1.105 69.979 68.868 0.011 0.000 1.374 110 T HN 0.638 nan 8.240 nan 0.000 0.523 111 S N 1.478 117.200 115.700 0.036 0.000 2.365 111 S HA -0.158 4.329 4.470 0.028 0.000 0.225 111 S C 1.636 176.267 174.600 0.053 0.000 1.039 111 S CA 2.030 60.255 58.200 0.041 0.000 1.033 111 S CB -0.776 62.435 63.200 0.019 0.000 0.887 111 S HN 0.965 nan 8.310 nan 0.000 0.447 112 D N 0.939 121.367 120.400 0.047 0.000 2.363 112 D HA -0.066 4.591 4.640 0.028 0.000 0.226 112 D C 0.739 177.068 176.300 0.049 0.000 1.020 112 D CA 0.493 54.518 54.000 0.040 0.000 0.892 112 D CB -0.390 40.427 40.800 0.029 0.000 0.900 112 D HN 0.270 nan 8.370 nan 0.000 0.531 113 D N 0.165 120.612 120.400 0.078 0.000 2.333 113 D HA 0.078 4.734 4.640 0.028 0.000 0.208 113 D C 0.566 176.895 176.300 0.048 0.000 0.984 113 D CA 0.139 54.182 54.000 0.071 0.000 0.873 113 D CB 0.842 41.718 40.800 0.127 0.000 0.935 113 D HN 0.372 nan 8.370 nan 0.000 0.521 114 I N 2.492 123.102 120.570 0.067 0.000 2.287 114 I HA 0.194 4.381 4.170 0.028 0.000 0.290 114 I C 1.072 177.207 176.117 0.029 0.000 1.069 114 I CA -0.120 61.208 61.300 0.046 0.000 1.237 114 I CB 0.488 38.531 38.000 0.072 0.000 1.418 114 I HN -0.160 nan 8.210 nan 0.000 0.481 115 R N 3.458 123.967 120.500 0.016 0.000 2.563 115 R HA 0.314 4.671 4.340 0.028 0.000 0.443 115 R C -0.546 175.763 176.300 0.015 0.000 0.956 115 R CA -0.276 55.834 56.100 0.016 0.000 1.141 115 R CB 0.384 30.694 30.300 0.016 0.000 1.553 115 R HN 0.520 nan 8.270 nan 0.000 0.577 116 S N -0.324 115.383 115.700 0.012 0.000 2.588 116 S HA 0.456 4.942 4.470 0.028 0.000 0.269 116 S C -0.227 174.379 174.600 0.011 0.000 1.157 116 S CA -0.955 57.253 58.200 0.013 0.000 0.824 116 S CB 1.185 64.392 63.200 0.011 0.000 1.126 116 S HN 0.174 nan 8.310 nan 0.000 0.464 117 I N 2.201 122.780 120.570 0.015 0.000 2.828 117 I HA 0.091 4.278 4.170 0.028 0.000 0.292 117 I C -0.012 176.109 176.117 0.007 0.000 1.206 117 I CA 0.656 61.965 61.300 0.015 0.000 1.420 117 I CB 0.372 38.385 38.000 0.022 0.000 1.368 117 I HN 0.675 nan 8.210 nan 0.000 0.556 118 S N 7.453 123.153 115.700 0.002 0.000 2.486 118 S HA 0.232 4.719 4.470 0.028 0.000 0.144 118 S C -1.839 172.750 174.600 -0.019 0.000 1.542 118 S CA -0.613 57.578 58.200 -0.015 0.000 1.262 118 S CB 0.890 64.076 63.200 -0.024 0.000 1.462 118 S HN 0.434 nan 8.310 nan 0.000 0.381 119 P HA -0.068 nan 4.420 nan 0.000 0.218 119 P C 1.247 178.472 177.300 -0.125 0.000 1.148 119 P CA 0.760 63.818 63.100 -0.070 0.000 0.822 119 P CB 0.212 31.870 31.700 -0.070 0.000 0.784 120 V N -0.451 119.382 119.914 -0.134 0.000 2.492 120 V HA 0.028 4.165 4.120 0.028 0.000 0.241 120 V C 2.428 178.578 176.094 0.093 0.000 1.041 120 V CA 1.588 63.842 62.300 -0.077 0.000 1.057 120 V CB -1.620 30.105 31.823 -0.164 0.000 0.711 120 V HN 0.023 nan 8.190 nan 0.000 0.468 121 A N 1.252 124.090 122.820 0.029 0.000 1.972 121 A HA -0.284 4.053 4.320 0.028 0.000 0.219 121 A C 2.165 179.887 177.584 0.229 0.000 1.169 121 A CA 2.126 54.224 52.037 0.102 0.000 0.635 121 A CB -0.512 18.403 19.000 -0.143 0.000 0.810 121 A HN 0.743 nan 8.150 nan 0.000 0.446 122 Q N -0.092 119.777 119.800 0.115 0.000 2.181 122 Q HA -0.207 4.150 4.340 0.028 0.000 0.205 122 Q C 1.721 177.759 176.000 0.063 0.000 0.980 122 Q CA 2.140 58.000 55.803 0.095 0.000 0.862 122 Q CB -0.638 28.124 28.738 0.039 0.000 0.905 122 Q HN 0.736 nan 8.270 nan 0.000 0.429 123 Q N -0.842 118.982 119.800 0.040 0.000 2.311 123 Q HA -0.043 4.313 4.340 0.028 0.000 0.203 123 Q C 0.642 176.529 176.000 -0.189 0.000 0.954 123 Q CA 1.084 56.831 55.803 -0.092 0.000 0.885 123 Q CB 0.238 28.874 28.738 -0.171 0.000 0.963 123 Q HN 0.696 nan 8.270 nan 0.000 0.471 124 H N -1.431 117.662 119.070 0.039 0.000 2.592 124 H HA 0.096 4.667 4.556 0.025 0.000 0.279 124 H C 1.378 176.670 175.328 -0.060 0.000 1.089 124 H CA -0.160 55.903 56.048 0.026 0.000 1.150 124 H CB 0.788 30.597 29.762 0.078 0.000 1.575 124 H HN -0.028 nan 8.280 nan 0.000 0.547 125 V N 0.535 120.441 119.914 -0.014 0.000 2.490 125 V HA -0.264 3.873 4.120 0.028 0.000 0.250 125 V C 1.584 177.466 176.094 -0.353 0.000 1.061 125 V CA 2.007 64.097 62.300 -0.349 0.000 1.064 125 V CB -0.041 31.719 31.823 -0.105 0.000 0.670 125 V HN 0.548 nan 8.190 nan 0.000 0.461 126 Q N -0.345 119.349 119.800 -0.177 0.000 2.378 126 Q HA -0.058 4.299 4.340 0.028 0.000 0.205 126 Q C 1.902 177.829 176.000 -0.121 0.000 0.954 126 Q CA 1.641 57.361 55.803 -0.138 0.000 0.901 126 Q CB 0.040 28.724 28.738 -0.091 0.000 0.981 126 Q HN 0.870 nan 8.270 nan 0.000 0.483 127 T N -4.264 110.226 114.554 -0.107 0.000 2.959 127 T HA 0.431 4.798 4.350 0.028 0.000 0.254 127 T C 0.853 175.520 174.700 -0.054 0.000 1.003 127 T CA 0.167 62.236 62.100 -0.052 0.000 0.950 127 T CB 0.846 69.724 68.868 0.016 0.000 1.090 127 T HN 0.347 nan 8.240 nan 0.000 0.503 128 G N 1.283 110.011 108.800 -0.120 0.000 2.756 128 G HA2 0.029 4.005 3.960 0.028 0.000 0.678 128 G HA3 0.029 4.005 3.960 0.028 0.000 0.678 128 G C -0.907 174.065 174.900 0.119 0.000 1.349 128 G CA -0.460 44.620 45.100 -0.033 0.000 0.847 128 G HN 0.589 nan 8.290 nan 0.000 0.548 129 M N 0.789 120.496 119.600 0.179 0.000 2.446 129 M HA 0.480 4.977 4.480 0.028 0.000 0.294 129 M C 0.756 177.054 176.300 -0.003 0.000 1.158 129 M CA -0.429 54.898 55.300 0.046 0.000 0.899 129 M CB 2.626 35.236 32.600 0.018 0.000 1.687 129 M HN 1.111 nan 8.290 nan 0.000 0.455 130 T N -1.047 113.479 114.554 -0.047 0.000 2.813 130 T HA 0.282 4.649 4.350 0.028 0.000 0.297 130 T C 1.320 175.960 174.700 -0.099 0.000 1.036 130 T CA -0.801 61.261 62.100 -0.063 0.000 1.044 130 T CB 0.808 69.647 68.868 -0.049 0.000 0.993 130 T HN 0.513 nan 8.240 nan 0.000 0.535 131 I N 1.682 122.168 120.570 -0.140 0.000 2.194 131 I HA -0.120 4.067 4.170 0.028 0.000 0.246 131 I C 2.749 178.795 176.117 -0.118 0.000 1.093 131 I CA 2.029 63.230 61.300 -0.165 0.000 1.355 131 I CB -1.950 35.875 38.000 -0.292 0.000 1.046 131 I HN 0.983 nan 8.210 nan 0.000 0.413 132 G N -0.030 108.742 108.800 -0.046 0.000 2.418 132 G HA2 -0.248 3.729 3.960 0.028 0.000 0.217 132 G HA3 -0.248 3.729 3.960 0.028 0.000 0.217 132 G C 1.574 176.437 174.900 -0.062 0.000 1.158 132 G CA 0.279 45.411 45.100 0.053 0.000 0.771 132 G HN 0.432 nan 8.290 nan 0.000 0.545 133 Q N -0.336 119.414 119.800 -0.084 0.000 2.124 133 Q HA 0.041 4.398 4.340 0.028 0.000 0.202 133 Q C 2.651 178.513 176.000 -0.229 0.000 0.977 133 Q CA 0.775 56.492 55.803 -0.144 0.000 0.850 133 Q CB -0.213 28.427 28.738 -0.163 0.000 0.901 133 Q HN 0.451 nan 8.270 nan 0.000 0.429 134 L N -0.470 120.617 121.223 -0.226 0.000 2.056 134 L HA -0.225 4.132 4.340 0.028 0.000 0.207 134 L C 2.563 179.222 176.870 -0.351 0.000 1.078 134 L CA 0.745 55.433 54.840 -0.254 0.000 0.749 134 L CB -0.460 41.474 42.059 -0.209 0.000 0.901 134 L HN 0.362 nan 8.230 nan 0.000 0.433 135 C N -0.498 118.525 119.300 -0.463 0.000 2.432 135 C HA -0.202 4.275 4.460 0.028 0.000 0.277 135 C C 2.630 176.979 174.990 -1.067 0.000 1.249 135 C CA 0.836 59.406 59.018 -0.747 0.000 1.725 135 C CB -0.749 26.410 27.740 -0.969 0.000 2.028 135 C HN 0.591 nan 8.230 nan 0.000 0.477 136 D N 0.837 120.547 120.400 -1.148 0.000 2.092 136 D HA -0.138 4.519 4.640 0.028 0.000 0.193 136 D C 2.276 178.337 176.300 -0.398 0.000 0.994 136 D CA 1.975 55.402 54.000 -0.956 0.000 0.828 136 D CB -0.185 40.404 40.800 -0.352 0.000 0.963 136 D HN 0.429 nan 8.370 nan 0.000 0.450 137 A N 0.933 123.606 122.820 -0.246 0.000 1.902 137 A HA -0.007 4.330 4.320 0.028 0.000 0.217 137 A C 2.430 179.957 177.584 -0.095 0.000 1.181 137 A CA 2.368 54.367 52.037 -0.064 0.000 0.623 137 A CB -0.797 18.135 19.000 -0.114 0.000 0.818 137 A HN 0.346 nan 8.150 nan 0.000 0.443 138 A N -0.267 122.418 122.820 -0.225 0.000 1.933 138 A HA -0.052 4.285 4.320 0.028 0.000 0.218 138 A C 2.128 179.585 177.584 -0.210 0.000 1.175 138 A CA 1.579 53.479 52.037 -0.228 0.000 0.628 138 A CB -0.492 18.328 19.000 -0.299 0.000 0.814 138 A HN 0.505 nan 8.150 nan 0.000 0.444 139 I N -1.515 118.910 120.570 -0.241 0.000 2.296 139 I HA -0.133 4.054 4.170 0.028 0.000 0.242 139 I C 2.663 178.708 176.117 -0.120 0.000 1.087 139 I CA 0.970 62.173 61.300 -0.161 0.000 1.393 139 I CB -0.234 37.696 38.000 -0.117 0.000 1.093 139 I HN 0.213 nan 8.210 nan 0.000 0.421 140 R N -0.604 119.812 120.500 -0.141 0.000 2.200 140 R HA -0.021 4.336 4.340 0.028 0.000 0.208 140 R C 0.913 176.940 176.300 -0.457 0.000 1.033 140 R CA 0.985 56.939 56.100 -0.243 0.000 1.000 140 R CB 0.147 30.307 30.300 -0.234 0.000 0.906 140 R HN 0.365 nan 8.270 nan 0.000 0.462 141 Y N -0.893 119.370 120.300 -0.062 0.000 2.626 141 Y HA 0.215 4.773 4.550 0.013 0.000 0.248 141 Y C 0.366 176.235 175.900 -0.052 0.000 1.147 141 Y CA -0.410 57.663 58.100 -0.044 0.000 1.219 141 Y CB 1.050 39.486 38.460 -0.040 0.000 1.279 141 Y HN -0.162 nan 8.280 nan 0.000 0.541 142 S N 1.656 117.369 115.700 0.023 0.000 3.549 142 S HA -0.228 4.258 4.470 0.028 0.000 0.366 142 S C -0.174 174.426 174.600 -0.000 0.000 1.012 142 S CA 0.963 59.156 58.200 -0.012 0.000 1.141 142 S CB -1.133 62.070 63.200 0.005 0.000 0.910 142 S HN 0.573 nan 8.310 nan 0.000 0.471 143 D N 0.594 120.988 120.400 -0.009 0.000 2.371 143 D HA 0.288 4.945 4.640 0.028 0.000 0.256 143 D C 1.320 177.582 176.300 -0.063 0.000 1.193 143 D CA 0.848 54.831 54.000 -0.030 0.000 0.881 143 D CB 0.924 41.694 40.800 -0.051 0.000 1.143 143 D HN 0.374 nan 8.370 nan 0.000 0.473 144 G N 2.891 111.669 108.800 -0.038 0.000 2.408 144 G HA2 -0.190 3.787 3.960 0.028 0.000 0.215 144 G HA3 -0.190 3.787 3.960 0.028 0.000 0.215 144 G C 1.455 176.321 174.900 -0.058 0.000 1.156 144 G CA 0.634 45.719 45.100 -0.026 0.000 0.793 144 G HN 0.528 nan 8.290 nan 0.000 0.535 145 T N 1.772 116.270 114.554 -0.093 0.000 2.746 145 T HA 0.005 4.371 4.350 0.028 0.000 0.267 145 T C 2.825 177.395 174.700 -0.217 0.000 1.039 145 T CA 1.440 63.445 62.100 -0.159 0.000 1.142 145 T CB -0.334 68.408 68.868 -0.210 0.000 0.866 145 T HN 0.346 nan 8.240 nan 0.000 0.444 146 A N 1.560 124.251 122.820 -0.215 0.000 1.908 146 A HA 0.092 4.428 4.320 0.028 0.000 0.218 146 A C 2.660 180.131 177.584 -0.188 0.000 1.181 146 A CA 1.942 53.843 52.037 -0.227 0.000 0.627 146 A CB -1.168 17.704 19.000 -0.213 0.000 0.818 146 A HN 0.512 nan 8.150 nan 0.000 0.445 147 A N 0.205 122.929 122.820 -0.160 0.000 1.902 147 A HA -0.214 4.123 4.320 0.028 0.000 0.217 147 A C 1.917 179.470 177.584 -0.052 0.000 1.181 147 A CA 1.922 53.874 52.037 -0.143 0.000 0.623 147 A CB -0.660 18.265 19.000 -0.125 0.000 0.818 147 A HN 0.547 nan 8.150 nan 0.000 0.443 148 N N 0.137 118.811 118.700 -0.044 0.000 2.166 148 N HA -0.076 4.680 4.740 0.028 0.000 0.186 148 N C 1.591 177.070 175.510 -0.052 0.000 1.019 148 N CA 1.284 54.315 53.050 -0.032 0.000 0.856 148 N CB -0.505 37.957 38.487 -0.041 0.000 0.993 148 N HN 0.518 nan 8.380 nan 0.000 0.426 149 L N 0.285 121.448 121.223 -0.099 0.000 2.141 149 L HA -0.049 4.307 4.340 0.028 0.000 0.209 149 L C 2.070 178.903 176.870 -0.061 0.000 1.094 149 L CA 0.621 55.406 54.840 -0.093 0.000 0.763 149 L CB -0.320 41.641 42.059 -0.162 0.000 0.908 149 L HN 0.120 nan 8.230 nan 0.000 0.437 150 L N -0.747 120.430 121.223 -0.077 0.000 2.093 150 L HA -0.198 4.159 4.340 0.028 0.000 0.208 150 L C 2.481 179.347 176.870 -0.007 0.000 1.085 150 L CA 0.956 55.764 54.840 -0.054 0.000 0.755 150 L CB -0.383 41.614 42.059 -0.103 0.000 0.904 150 L HN 0.235 nan 8.230 nan 0.000 0.435 151 L N -0.209 121.015 121.223 0.003 0.000 2.012 151 L HA -0.245 4.112 4.340 0.028 0.000 0.210 151 L C 2.874 179.764 176.870 0.034 0.000 1.073 151 L CA 1.386 56.248 54.840 0.037 0.000 0.748 151 L CB -0.688 41.390 42.059 0.032 0.000 0.891 151 L HN 0.263 nan 8.230 nan 0.000 0.431 152 A N -0.471 122.359 122.820 0.017 0.000 1.933 152 A HA -0.293 4.044 4.320 0.028 0.000 0.218 152 A C 1.939 179.544 177.584 0.035 0.000 1.175 152 A CA 2.137 54.187 52.037 0.022 0.000 0.628 152 A CB -0.644 18.364 19.000 0.013 0.000 0.814 152 A HN 0.464 nan 8.150 nan 0.000 0.444 153 D N -0.914 119.509 120.400 0.040 0.000 2.144 153 D HA -0.125 4.532 4.640 0.028 0.000 0.200 153 D C 1.743 178.082 176.300 0.065 0.000 0.978 153 D CA 1.021 55.064 54.000 0.071 0.000 0.833 153 D CB -0.110 40.750 40.800 0.100 0.000 0.961 153 D HN 0.241 nan 8.370 nan 0.000 0.470 154 L N -0.139 121.117 121.223 0.056 0.000 2.046 154 L HA 0.134 4.491 4.340 0.028 0.000 0.208 154 L C 1.327 178.226 176.870 0.048 0.000 1.077 154 L CA 1.762 56.633 54.840 0.052 0.000 0.747 154 L CB -0.800 41.302 42.059 0.071 0.000 0.896 154 L HN 0.315 nan 8.230 nan 0.000 0.432 155 G N -2.247 106.582 108.800 0.049 0.000 2.725 155 G HA2 0.336 4.313 3.960 0.028 0.000 0.220 155 G HA3 0.336 4.313 3.960 0.028 0.000 0.220 155 G C 0.432 175.358 174.900 0.044 0.000 1.357 155 G CA -0.434 44.690 45.100 0.041 0.000 0.866 155 G HN 1.486 nan 8.290 nan 0.000 0.548 156 G N -1.282 107.539 108.800 0.035 0.000 2.725 156 G HA2 0.295 4.271 3.960 0.028 0.000 0.220 156 G HA3 0.295 4.271 3.960 0.028 0.000 0.220 156 G C -1.863 173.056 174.900 0.033 0.000 1.357 156 G CA 0.434 45.555 45.100 0.035 0.000 0.866 156 G HN 1.500 nan 8.290 nan 0.000 0.548 157 P HA 0.389 nan 4.420 nan 0.000 0.267 157 P C 0.999 178.317 177.300 0.029 0.000 1.201 157 P CA 1.943 65.059 63.100 0.027 0.000 0.775 157 P CB 0.328 32.044 31.700 0.027 0.000 0.854 158 G N 1.528 110.340 108.800 0.021 0.000 2.221 158 G HA2 -0.079 3.898 3.960 0.028 0.000 0.265 158 G HA3 -0.079 3.898 3.960 0.028 0.000 0.265 158 G C 0.841 175.748 174.900 0.011 0.000 1.041 158 G CA 0.607 45.716 45.100 0.015 0.000 0.807 158 G HN 1.084 nan 8.290 nan 0.000 0.502 159 G N -1.492 107.317 108.800 0.015 0.000 2.225 159 G HA2 0.253 4.230 3.960 0.028 0.000 0.267 159 G HA3 0.253 4.230 3.960 0.028 0.000 0.267 159 G C 1.850 176.763 174.900 0.022 0.000 1.024 159 G CA 0.962 46.070 45.100 0.013 0.000 0.784 159 G HN 2.673 nan 8.290 nan 0.000 0.507 160 G N -2.347 106.476 108.800 0.039 0.000 2.213 160 G HA2 -0.096 3.881 3.960 0.028 0.000 0.226 160 G HA3 -0.096 3.881 3.960 0.028 0.000 0.226 160 G C 1.659 176.618 174.900 0.099 0.000 0.992 160 G CA 1.434 46.574 45.100 0.066 0.000 0.632 160 G HN 2.115 nan 8.290 nan 0.000 0.511 161 T N -1.164 113.426 114.554 0.061 0.000 2.867 161 T HA 0.350 4.716 4.350 0.028 0.000 0.268 161 T C 2.498 177.286 174.700 0.147 0.000 1.057 161 T CA 2.120 64.266 62.100 0.076 0.000 1.136 161 T CB -0.338 68.523 68.868 -0.011 0.000 0.874 161 T HN 1.405 nan 8.240 nan 0.000 0.466 162 A N 1.864 124.744 122.820 0.100 0.000 1.898 162 A HA 0.414 4.751 4.320 0.028 0.000 0.216 162 A C 2.813 180.461 177.584 0.106 0.000 1.181 162 A CA 1.653 53.745 52.037 0.091 0.000 0.620 162 A CB -1.353 17.683 19.000 0.059 0.000 0.819 162 A HN 0.728 nan 8.150 nan 0.000 0.442 163 A N -1.225 121.665 122.820 0.115 0.000 1.930 163 A HA -0.006 4.331 4.320 0.028 0.000 0.217 163 A C 2.031 179.709 177.584 0.157 0.000 1.175 163 A CA 1.455 53.562 52.037 0.116 0.000 0.627 163 A CB -0.695 18.367 19.000 0.104 0.000 0.815 163 A HN 0.708 nan 8.150 nan 0.000 0.443 164 F N 1.326 121.320 119.950 0.074 0.000 2.102 164 F HA -0.167 4.378 4.527 0.029 0.000 0.298 164 F C 2.396 178.277 175.800 0.134 0.000 1.105 164 F CA 2.335 60.397 58.000 0.103 0.000 1.239 164 F CB -0.559 38.485 39.000 0.073 0.000 0.991 164 F HN 0.193 nan 8.300 nan 0.000 0.474 165 T N 0.026 114.629 114.554 0.082 0.000 2.746 165 T HA -0.113 4.254 4.350 0.028 0.000 0.267 165 T C 2.132 176.793 174.700 -0.065 0.000 1.039 165 T CA 1.347 63.443 62.100 -0.008 0.000 1.142 165 T CB -1.188 67.751 68.868 0.117 0.000 0.866 165 T HN 0.494 nan 8.240 nan 0.000 0.444 166 G N -0.156 108.640 108.800 -0.005 0.000 2.442 166 G HA2 -0.255 3.722 3.960 0.028 0.000 0.219 166 G HA3 -0.255 3.722 3.960 0.028 0.000 0.219 166 G C 1.329 176.210 174.900 -0.032 0.000 1.141 166 G CA 0.739 45.835 45.100 -0.007 0.000 0.763 166 G HN 0.578 nan 8.290 nan 0.000 0.554 167 Y N 0.998 121.201 120.300 -0.162 0.000 2.145 167 Y HA -0.088 4.479 4.550 0.027 0.000 0.286 167 Y C 2.625 178.390 175.900 -0.226 0.000 1.145 167 Y CA 1.393 59.377 58.100 -0.193 0.000 1.148 167 Y CB -0.103 38.230 38.460 -0.212 0.000 0.981 167 Y HN 0.107 nan 8.280 nan 0.000 0.507 168 L N -0.281 120.742 121.223 -0.333 0.000 2.083 168 L HA -0.234 4.123 4.340 0.028 0.000 0.209 168 L C 2.585 179.312 176.870 -0.239 0.000 1.083 168 L CA 1.026 55.678 54.840 -0.313 0.000 0.752 168 L CB -0.586 41.343 42.059 -0.217 0.000 0.899 168 L HN 0.181 nan 8.230 nan 0.000 0.433 169 R N 0.290 120.686 120.500 -0.173 0.000 2.105 169 R HA -0.141 4.215 4.340 0.028 0.000 0.239 169 R C 2.537 178.742 176.300 -0.158 0.000 1.135 169 R CA 1.725 57.747 56.100 -0.129 0.000 0.967 169 R CB -1.031 29.221 30.300 -0.080 0.000 0.861 169 R HN 0.515 nan 8.270 nan 0.000 0.442 170 S N 0.536 116.109 115.700 -0.212 0.000 2.442 170 S HA -0.038 4.449 4.470 0.028 0.000 0.236 170 S C 1.783 176.225 174.600 -0.264 0.000 1.007 170 S CA 0.708 58.774 58.200 -0.224 0.000 0.965 170 S CB -0.242 62.811 63.200 -0.246 0.000 0.773 170 S HN 0.284 nan 8.310 nan 0.000 0.504 171 L N 0.918 121.948 121.223 -0.322 0.000 2.653 171 L HA 0.384 4.740 4.340 0.028 0.000 0.231 171 L C 1.711 178.480 176.870 -0.168 0.000 1.153 171 L CA 0.220 54.902 54.840 -0.264 0.000 0.933 171 L CB -0.550 41.315 42.059 -0.323 0.000 1.175 171 L HN 0.569 nan 8.230 nan 0.000 0.473 172 G N 0.292 109.004 108.800 -0.147 0.000 2.159 172 G HA2 -0.294 3.683 3.960 0.028 0.000 0.256 172 G HA3 -0.294 3.683 3.960 0.028 0.000 0.256 172 G C 0.035 174.867 174.900 -0.112 0.000 0.977 172 G CA 0.233 45.266 45.100 -0.111 0.000 0.652 172 G HN 0.423 nan 8.290 nan 0.000 0.531 173 D N 1.214 121.542 120.400 -0.121 0.000 2.411 173 D HA 0.481 5.137 4.640 0.028 0.000 0.225 173 D C 1.661 177.909 176.300 -0.087 0.000 1.156 173 D CA 0.438 54.373 54.000 -0.108 0.000 0.874 173 D CB 0.525 41.272 40.800 -0.089 0.000 1.034 173 D HN 0.275 nan 8.370 nan 0.000 0.502 174 T N 0.151 114.653 114.554 -0.086 0.000 3.122 174 T HA 0.123 4.490 4.350 0.028 0.000 0.250 174 T C 1.326 175.992 174.700 -0.055 0.000 1.067 174 T CA -0.100 61.961 62.100 -0.064 0.000 0.966 174 T CB 0.251 69.082 68.868 -0.063 0.000 1.002 174 T HN 0.146 nan 8.240 nan 0.000 0.542 175 V N 0.568 120.443 119.914 -0.064 0.000 2.627 175 V HA 0.179 4.315 4.120 0.028 0.000 0.239 175 V C 1.405 177.482 176.094 -0.029 0.000 1.077 175 V CA 0.351 62.614 62.300 -0.061 0.000 1.103 175 V CB -0.018 31.745 31.823 -0.099 0.000 0.802 175 V HN 0.412 nan 8.190 nan 0.000 0.482 176 S N 1.770 117.466 115.700 -0.006 0.000 2.593 176 S HA 0.508 4.995 4.470 0.028 0.000 0.269 176 S C -0.025 174.677 174.600 0.171 0.000 1.334 176 S CA -0.292 57.948 58.200 0.066 0.000 1.015 176 S CB 0.356 63.662 63.200 0.177 0.000 0.912 176 S HN 0.663 nan 8.310 nan 0.000 0.541 177 R N 0.272 120.947 120.500 0.290 0.000 2.604 177 R HA 0.679 5.035 4.340 0.028 0.000 0.270 177 R C -2.154 174.364 176.300 0.363 0.000 1.052 177 R CA -0.930 55.331 56.100 0.269 0.000 0.902 177 R CB 0.698 31.077 30.300 0.131 0.000 1.233 177 R HN 0.425 nan 8.270 nan 0.000 0.455 178 L N 1.803 123.189 121.223 0.272 0.000 2.341 178 L HA 0.485 4.842 4.340 0.028 0.000 0.278 178 L C -0.550 176.335 176.870 0.024 0.000 1.005 178 L CA 0.064 54.950 54.840 0.078 0.000 0.818 178 L CB 1.919 43.908 42.059 -0.116 0.000 1.259 178 L HN 0.865 nan 8.230 nan 0.000 0.418 179 D N 3.342 123.721 120.400 -0.035 0.000 2.480 179 D HA 0.346 5.003 4.640 0.028 0.000 0.243 179 D C -0.234 176.037 176.300 -0.048 0.000 1.120 179 D CA 0.345 54.334 54.000 -0.019 0.000 0.835 179 D CB 1.529 42.331 40.800 0.005 0.000 1.204 179 D HN 0.521 nan 8.370 nan 0.000 0.513 180 A N 1.146 123.906 122.820 -0.100 0.000 2.566 180 A HA 0.542 4.879 4.320 0.028 0.000 0.292 180 A C -0.400 177.086 177.584 -0.164 0.000 1.112 180 A CA -0.689 51.292 52.037 -0.094 0.000 0.707 180 A CB 1.958 20.922 19.000 -0.060 0.000 1.302 180 A HN 0.006 nan 8.150 nan 0.000 0.409 181 E N 0.428 120.562 120.200 -0.111 0.000 2.601 181 E HA 0.499 4.866 4.350 0.028 0.000 0.250 181 E C -0.878 175.675 176.600 -0.077 0.000 1.099 181 E CA -0.799 55.532 56.400 -0.116 0.000 0.968 181 E CB 0.442 30.106 29.700 -0.060 0.000 1.290 181 E HN 0.454 nan 8.360 nan 0.000 0.505 182 E N 1.244 121.426 120.200 -0.031 0.000 2.338 182 E HA 0.088 4.455 4.350 0.028 0.000 0.272 182 E C -1.631 174.971 176.600 0.003 0.000 1.029 182 E CA -1.879 54.522 56.400 0.001 0.000 0.872 182 E CB 1.313 31.030 29.700 0.029 0.000 1.015 182 E HN 0.398 nan 8.360 nan 0.000 0.417 183 P HA 0.092 nan 4.420 nan 0.000 0.257 183 P C 0.397 177.715 177.300 0.029 0.000 1.241 183 P CA 0.284 63.399 63.100 0.026 0.000 0.816 183 P CB 0.645 32.366 31.700 0.036 0.000 1.150 184 E N 1.031 121.243 120.200 0.019 0.000 2.160 184 E HA -0.152 4.215 4.350 0.028 0.000 0.195 184 E C 1.813 178.427 176.600 0.024 0.000 0.991 184 E CA 1.102 57.520 56.400 0.031 0.000 0.810 184 E CB -1.156 28.554 29.700 0.017 0.000 0.742 184 E HN 0.297 nan 8.360 nan 0.000 0.466 185 L N -0.644 120.567 121.223 -0.021 0.000 2.450 185 L HA 0.001 4.358 4.340 0.028 0.000 0.224 185 L C 1.085 177.968 176.870 0.020 0.000 1.149 185 L CA 1.450 56.264 54.840 -0.043 0.000 0.816 185 L CB -0.346 41.605 42.059 -0.179 0.000 0.932 185 L HN -0.023 nan 8.230 nan 0.000 0.449 186 N N 0.735 119.463 118.700 0.046 0.000 2.336 186 N HA 0.055 4.811 4.740 0.028 0.000 0.189 186 N C 1.209 176.780 175.510 0.102 0.000 1.113 186 N CA 0.387 53.478 53.050 0.069 0.000 0.858 186 N CB 0.168 38.682 38.487 0.045 0.000 0.970 186 N HN 0.574 nan 8.380 nan 0.000 0.471 187 R N 0.214 120.799 120.500 0.141 0.000 2.437 187 R HA 0.154 4.510 4.340 0.028 0.000 0.257 187 R C -0.418 176.070 176.300 0.313 0.000 0.927 187 R CA -0.246 56.012 56.100 0.263 0.000 1.078 187 R CB 0.714 31.178 30.300 0.275 0.000 1.161 187 R HN 0.108 nan 8.270 nan 0.000 0.529 188 D N 2.918 123.423 120.400 0.175 0.000 2.414 188 D HA 0.072 4.729 4.640 0.028 0.000 0.242 188 D C -2.238 174.086 176.300 0.040 0.000 1.129 188 D CA -1.027 53.036 54.000 0.105 0.000 0.885 188 D CB 0.881 41.705 40.800 0.040 0.000 1.198 188 D HN -0.116 nan 8.370 nan 0.000 0.437 189 P HA 0.119 nan 4.420 nan 0.000 0.269 189 P C -2.474 174.595 177.300 -0.385 0.000 1.215 189 P CA -0.943 61.983 63.100 -0.290 0.000 0.780 189 P CB -0.278 31.349 31.700 -0.122 0.000 0.898 190 P HA -0.014 nan 4.420 nan 0.000 0.261 190 P C 1.068 178.228 177.300 -0.232 0.000 1.173 190 P CA 1.724 64.599 63.100 -0.376 0.000 0.760 190 P CB -0.110 31.372 31.700 -0.364 0.000 0.783 191 G N 2.172 110.854 108.800 -0.197 0.000 2.268 191 G HA2 -0.234 3.743 3.960 0.028 0.000 0.240 191 G HA3 -0.234 3.743 3.960 0.028 0.000 0.240 191 G C 0.290 175.118 174.900 -0.120 0.000 1.010 191 G CA 0.006 45.014 45.100 -0.154 0.000 0.618 191 G HN 0.635 nan 8.290 nan 0.000 0.516 192 D N 1.229 121.564 120.400 -0.109 0.000 2.455 192 D HA 0.210 4.867 4.640 0.028 0.000 0.241 192 D C 1.371 177.635 176.300 -0.061 0.000 1.138 192 D CA 0.240 54.198 54.000 -0.070 0.000 0.877 192 D CB 0.500 41.267 40.800 -0.055 0.000 1.187 192 D HN 0.544 nan 8.370 nan 0.000 0.451 193 E N 2.387 122.561 120.200 -0.044 0.000 2.435 193 E HA -0.013 4.354 4.350 0.028 0.000 0.195 193 E C 0.339 176.934 176.600 -0.007 0.000 1.029 193 E CA 0.046 56.425 56.400 -0.035 0.000 0.865 193 E CB 0.411 30.092 29.700 -0.032 0.000 0.833 193 E HN 0.284 nan 8.360 nan 0.000 0.510 194 R N 1.844 122.344 120.500 0.001 0.000 2.623 194 R HA -0.042 4.314 4.340 0.028 0.000 0.271 194 R C -0.104 176.222 176.300 0.044 0.000 1.043 194 R CA 0.359 56.472 56.100 0.022 0.000 1.083 194 R CB 0.205 30.515 30.300 0.015 0.000 0.974 194 R HN 0.054 nan 8.270 nan 0.000 0.436 195 D N -0.031 120.419 120.400 0.083 0.000 2.870 195 D HA -0.152 4.505 4.640 0.028 0.000 0.228 195 D C -0.255 176.175 176.300 0.217 0.000 1.147 195 D CA 1.779 55.868 54.000 0.149 0.000 0.757 195 D CB -1.206 39.630 40.800 0.060 0.000 1.091 195 D HN 0.734 nan 8.370 nan 0.000 0.429 196 T N -3.774 110.847 114.554 0.112 0.000 2.940 196 T HA 0.692 5.059 4.350 0.028 0.000 0.288 196 T C 0.157 174.654 174.700 -0.338 0.000 1.033 196 T CA -0.424 61.631 62.100 -0.075 0.000 1.033 196 T CB 3.349 72.180 68.868 -0.062 0.000 1.079 196 T HN 0.020 nan 8.240 nan 0.000 0.496 197 T N 0.066 114.286 114.554 -0.557 0.000 2.645 197 T HA 0.816 5.183 4.350 0.028 0.000 0.273 197 T C -0.776 173.804 174.700 -0.200 0.000 0.960 197 T CA -0.204 61.578 62.100 -0.531 0.000 1.051 197 T CB 1.420 69.683 68.868 -1.008 0.000 1.366 197 T HN 1.216 nan 8.240 nan 0.000 0.536 198 T N -0.623 113.851 114.554 -0.133 0.000 2.906 198 T HA 0.584 4.950 4.350 0.028 0.000 0.295 198 T C -2.330 172.353 174.700 -0.029 0.000 1.075 198 T CA -1.679 60.420 62.100 -0.001 0.000 1.005 198 T CB 1.427 70.293 68.868 -0.004 0.000 1.136 198 T HN 0.260 nan 8.240 nan 0.000 0.498 199 P HA -0.144 nan 4.420 nan 0.000 0.216 199 P C 1.236 178.539 177.300 0.005 0.000 1.153 199 P CA 1.354 64.445 63.100 -0.014 0.000 0.858 199 P CB -0.135 31.556 31.700 -0.016 0.000 0.789 200 H N -0.740 118.159 119.070 -0.284 0.000 2.321 200 H HA -0.096 4.476 4.556 0.027 0.000 0.300 200 H C 1.858 176.964 175.328 -0.372 0.000 1.087 200 H CA 1.182 56.803 56.048 -0.711 0.000 1.319 200 H CB -0.134 29.194 29.762 -0.723 0.000 1.379 200 H HN -0.006 nan 8.280 nan 0.000 0.501 201 A N 0.823 123.535 122.820 -0.179 0.000 1.877 201 A HA -0.156 4.180 4.320 0.028 0.000 0.216 201 A C 2.322 179.868 177.584 -0.064 0.000 1.186 201 A CA 1.545 53.474 52.037 -0.180 0.000 0.620 201 A CB -0.639 18.266 19.000 -0.159 0.000 0.822 201 A HN 0.488 nan 8.150 nan 0.000 0.443 202 I N -0.251 120.305 120.570 -0.023 0.000 2.394 202 I HA -0.084 4.102 4.170 0.028 0.000 0.251 202 I C 2.544 178.711 176.117 0.084 0.000 1.136 202 I CA 1.002 62.337 61.300 0.059 0.000 1.425 202 I CB -0.445 37.597 38.000 0.070 0.000 1.079 202 I HN 0.289 nan 8.210 nan 0.000 0.425 203 A N 0.260 123.136 122.820 0.094 0.000 1.902 203 A HA -0.159 4.178 4.320 0.028 0.000 0.217 203 A C 2.280 179.944 177.584 0.132 0.000 1.181 203 A CA 1.805 53.934 52.037 0.155 0.000 0.623 203 A CB -0.959 18.235 19.000 0.323 0.000 0.818 203 A HN 0.469 nan 8.150 nan 0.000 0.443 204 L N -0.650 120.635 121.223 0.102 0.000 2.093 204 L HA -0.131 4.226 4.340 0.028 0.000 0.208 204 L C 2.494 179.383 176.870 0.032 0.000 1.085 204 L CA 0.776 55.657 54.840 0.069 0.000 0.755 204 L CB -0.558 41.511 42.059 0.017 0.000 0.904 204 L HN 0.237 nan 8.230 nan 0.000 0.435 205 V N -0.022 119.908 119.914 0.027 0.000 2.295 205 V HA -0.288 3.849 4.120 0.028 0.000 0.246 205 V C 2.380 178.510 176.094 0.060 0.000 1.049 205 V CA 1.686 64.003 62.300 0.028 0.000 1.024 205 V CB -0.348 31.510 31.823 0.059 0.000 0.648 205 V HN 0.301 nan 8.190 nan 0.000 0.447 206 L N -0.139 121.135 121.223 0.085 0.000 2.083 206 L HA -0.194 4.163 4.340 0.028 0.000 0.209 206 L C 2.486 179.393 176.870 0.062 0.000 1.083 206 L CA 2.135 57.027 54.840 0.088 0.000 0.752 206 L CB -0.762 41.351 42.059 0.090 0.000 0.899 206 L HN 0.412 nan 8.230 nan 0.000 0.433 207 Q N -0.978 118.852 119.800 0.049 0.000 2.061 207 Q HA -0.290 4.066 4.340 0.028 0.000 0.204 207 Q C 2.204 178.221 176.000 0.028 0.000 0.984 207 Q CA 2.268 58.087 55.803 0.027 0.000 0.846 207 Q CB -0.127 28.633 28.738 0.037 0.000 0.902 207 Q HN 0.653 nan 8.270 nan 0.000 0.421 208 Q N -0.142 119.674 119.800 0.026 0.000 2.124 208 Q HA -0.138 4.219 4.340 0.028 0.000 0.202 208 Q C 2.217 178.241 176.000 0.039 0.000 0.977 208 Q CA 1.324 57.137 55.803 0.017 0.000 0.850 208 Q CB -0.026 28.703 28.738 -0.014 0.000 0.901 208 Q HN 0.434 nan 8.270 nan 0.000 0.429 209 L N -0.494 120.766 121.223 0.061 0.000 2.056 209 L HA -0.143 4.213 4.340 0.028 0.000 0.207 209 L C 2.160 179.090 176.870 0.099 0.000 1.078 209 L CA 0.822 55.719 54.840 0.096 0.000 0.749 209 L CB -0.208 41.928 42.059 0.128 0.000 0.901 209 L HN 0.099 nan 8.230 nan 0.000 0.433 210 V N -0.907 119.064 119.914 0.095 0.000 2.672 210 V HA -0.049 4.087 4.120 0.028 0.000 0.242 210 V C 1.914 178.082 176.094 0.123 0.000 1.059 210 V CA 0.874 63.247 62.300 0.123 0.000 1.081 210 V CB 0.317 32.222 31.823 0.136 0.000 0.752 210 V HN 0.279 nan 8.190 nan 0.000 0.472 211 L N -0.609 120.659 121.223 0.075 0.000 2.515 211 L HA 0.399 4.756 4.340 0.028 0.000 0.223 211 L C 1.480 178.378 176.870 0.046 0.000 1.079 211 L CA 0.637 55.515 54.840 0.062 0.000 0.857 211 L CB -0.204 41.853 42.059 -0.004 0.000 1.050 211 L HN 0.421 nan 8.230 nan 0.000 0.476 212 G N -0.807 108.016 108.800 0.039 0.000 2.736 212 G HA2 0.143 4.120 3.960 0.028 0.000 0.229 212 G HA3 0.143 4.120 3.960 0.028 0.000 0.229 212 G C 0.110 175.032 174.900 0.036 0.000 1.380 212 G CA -0.389 44.728 45.100 0.029 0.000 1.040 212 G HN 0.032 nan 8.290 nan 0.000 0.568 213 N N 0.131 118.848 118.700 0.027 0.000 2.328 213 N HA 0.185 4.942 4.740 0.028 0.000 0.247 213 N C 1.531 177.063 175.510 0.037 0.000 1.165 213 N CA 0.306 53.376 53.050 0.033 0.000 0.873 213 N CB 1.147 39.650 38.487 0.026 0.000 1.125 213 N HN 0.435 nan 8.380 nan 0.000 0.513 214 A N 0.330 123.170 122.820 0.033 0.000 1.940 214 A HA -0.001 4.335 4.320 0.028 0.000 0.219 214 A C 0.926 178.565 177.584 0.091 0.000 1.176 214 A CA 1.011 53.064 52.037 0.028 0.000 0.631 214 A CB -0.045 18.963 19.000 0.013 0.000 0.814 214 A HN 0.246 nan 8.150 nan 0.000 0.446 215 L N 0.089 121.378 121.223 0.110 0.000 2.342 215 L HA 0.393 4.749 4.340 0.028 0.000 0.271 215 L C -2.367 174.562 176.870 0.097 0.000 1.008 215 L CA -2.593 52.330 54.840 0.139 0.000 0.818 215 L CB 1.987 44.127 42.059 0.134 0.000 1.296 215 L HN 0.014 nan 8.230 nan 0.000 0.427 216 P HA 0.128 nan 4.420 nan 0.000 0.269 216 P C -2.392 174.932 177.300 0.041 0.000 1.215 216 P CA -1.332 61.802 63.100 0.057 0.000 0.780 216 P CB 0.258 31.986 31.700 0.048 0.000 0.898 217 P HA -0.214 nan 4.420 nan 0.000 0.216 217 P C 1.148 178.445 177.300 -0.004 0.000 1.150 217 P CA 1.730 64.837 63.100 0.011 0.000 0.843 217 P CB -0.185 31.518 31.700 0.004 0.000 0.787 218 D N -0.035 120.362 120.400 -0.006 0.000 2.117 218 D HA -0.182 4.475 4.640 0.028 0.000 0.197 218 D C 1.507 177.788 176.300 -0.031 0.000 0.987 218 D CA 1.576 55.561 54.000 -0.024 0.000 0.829 218 D CB -0.918 39.870 40.800 -0.020 0.000 0.961 218 D HN 0.176 nan 8.370 nan 0.000 0.460 219 K N -0.096 120.304 120.400 0.001 0.000 2.103 219 K HA 0.016 4.353 4.320 0.028 0.000 0.204 219 K C 2.445 179.055 176.600 0.017 0.000 1.052 219 K CA 0.476 56.773 56.287 0.016 0.000 0.945 219 K CB 0.028 32.565 32.500 0.062 0.000 0.722 219 K HN 0.026 nan 8.250 nan 0.000 0.443 220 R N 1.042 121.560 120.500 0.030 0.000 2.091 220 R HA -0.158 4.199 4.340 0.028 0.000 0.238 220 R C 2.191 178.489 176.300 -0.004 0.000 1.136 220 R CA 1.548 57.671 56.100 0.039 0.000 0.959 220 R CB -0.234 30.094 30.300 0.048 0.000 0.856 220 R HN 0.197 nan 8.270 nan 0.000 0.437 221 A N 0.806 123.598 122.820 -0.047 0.000 1.933 221 A HA -0.129 4.208 4.320 0.028 0.000 0.218 221 A C 2.162 179.629 177.584 -0.194 0.000 1.175 221 A CA 1.114 53.092 52.037 -0.099 0.000 0.628 221 A CB -0.439 18.499 19.000 -0.104 0.000 0.814 221 A HN 0.333 nan 8.150 nan 0.000 0.444 222 L N -1.164 119.905 121.223 -0.256 0.000 2.017 222 L HA -0.178 4.179 4.340 0.028 0.000 0.208 222 L C 2.555 179.138 176.870 -0.478 0.000 1.073 222 L CA 1.347 55.844 54.840 -0.571 0.000 0.745 222 L CB -0.496 41.223 42.059 -0.566 0.000 0.894 222 L HN 0.500 nan 8.230 nan 0.000 0.432 223 L N -0.773 120.410 121.223 -0.066 0.000 2.017 223 L HA -0.201 4.156 4.340 0.028 0.000 0.208 223 L C 2.439 179.388 176.870 0.130 0.000 1.073 223 L CA 2.165 57.111 54.840 0.177 0.000 0.745 223 L CB -0.785 41.379 42.059 0.175 0.000 0.894 223 L HN 0.153 nan 8.230 nan 0.000 0.432 224 T N -0.936 113.648 114.554 0.050 0.000 2.746 224 T HA -0.198 4.169 4.350 0.028 0.000 0.267 224 T C 1.540 176.252 174.700 0.020 0.000 1.039 224 T CA 1.631 63.770 62.100 0.064 0.000 1.142 224 T CB -0.394 68.506 68.868 0.054 0.000 0.866 224 T HN 0.449 nan 8.240 nan 0.000 0.444 225 D N -0.247 120.100 120.400 -0.088 0.000 2.144 225 D HA -0.083 4.574 4.640 0.028 0.000 0.200 225 D C 1.741 178.029 176.300 -0.020 0.000 0.978 225 D CA 0.758 54.688 54.000 -0.117 0.000 0.833 225 D CB -0.065 40.593 40.800 -0.235 0.000 0.961 225 D HN 0.376 nan 8.370 nan 0.000 0.470 226 W N 0.377 121.676 121.300 -0.002 0.000 2.358 226 W HA -0.069 4.607 4.660 0.026 0.000 0.303 226 W C 2.215 178.725 176.519 -0.015 0.000 1.208 226 W CA 0.591 57.930 57.345 -0.011 0.000 1.274 226 W CB -0.931 28.522 29.460 -0.012 0.000 1.138 226 W HN 0.179 nan 8.180 nan 0.000 0.515 227 M N -0.214 119.521 119.600 0.225 0.000 2.229 227 M HA -0.111 4.385 4.480 0.028 0.000 0.264 227 M C 2.294 178.653 176.300 0.098 0.000 1.063 227 M CA 1.773 57.155 55.300 0.137 0.000 1.114 227 M CB -0.698 31.983 32.600 0.135 0.000 1.387 227 M HN -0.110 nan 8.290 nan 0.000 0.420 228 A N 0.408 123.280 122.820 0.086 0.000 1.969 228 A HA -0.089 4.248 4.320 0.028 0.000 0.218 228 A C 2.010 179.618 177.584 0.040 0.000 1.169 228 A CA 1.258 53.327 52.037 0.053 0.000 0.635 228 A CB -0.405 18.601 19.000 0.011 0.000 0.810 228 A HN 0.436 nan 8.150 nan 0.000 0.445 229 R N -0.129 120.402 120.500 0.053 0.000 2.388 229 R HA 0.063 4.420 4.340 0.028 0.000 0.247 229 R C -0.086 176.212 176.300 -0.003 0.000 0.931 229 R CA -0.284 55.839 56.100 0.038 0.000 1.082 229 R CB -0.336 30.008 30.300 0.073 0.000 1.135 229 R HN 0.497 nan 8.270 nan 0.000 0.525 230 N N 1.600 120.296 118.700 -0.006 0.000 2.356 230 N HA -0.099 4.658 4.740 0.028 0.000 0.252 230 N C 1.053 176.493 175.510 -0.117 0.000 1.241 230 N CA 0.739 53.747 53.050 -0.070 0.000 0.861 230 N CB 1.054 39.523 38.487 -0.030 0.000 1.075 230 N HN 0.089 nan 8.380 nan 0.000 0.461 231 T N -1.776 112.639 114.554 -0.232 0.000 3.040 231 T HA 0.010 4.377 4.350 0.028 0.000 0.250 231 T C 1.241 175.864 174.700 -0.127 0.000 1.058 231 T CA 0.769 62.740 62.100 -0.215 0.000 0.988 231 T CB -0.430 68.204 68.868 -0.390 0.000 0.993 231 T HN 0.562 nan 8.240 nan 0.000 0.519 232 T N -2.527 111.964 114.554 -0.106 0.000 3.054 232 T HA 0.388 4.755 4.350 0.028 0.000 0.255 232 T C 1.725 176.411 174.700 -0.023 0.000 1.035 232 T CA 0.348 62.417 62.100 -0.052 0.000 0.941 232 T CB 0.096 68.937 68.868 -0.045 0.000 1.026 232 T HN 0.357 nan 8.240 nan 0.000 0.533 233 G N 0.218 109.006 108.800 -0.019 0.000 3.324 233 G HA2 0.521 4.498 3.960 0.028 0.000 0.251 233 G HA3 0.521 4.498 3.960 0.028 0.000 0.251 233 G C 1.365 176.271 174.900 0.009 0.000 1.072 233 G CA 0.254 45.353 45.100 -0.002 0.000 0.787 233 G HN 0.541 nan 8.290 nan 0.000 0.537 234 A N 1.130 123.955 122.820 0.008 0.000 2.019 234 A HA 0.032 4.369 4.320 0.028 0.000 0.219 234 A C 1.975 179.572 177.584 0.022 0.000 1.164 234 A CA 1.113 53.162 52.037 0.019 0.000 0.644 234 A CB -0.113 18.898 19.000 0.017 0.000 0.805 234 A HN 0.316 nan 8.150 nan 0.000 0.449 235 K N -0.986 119.423 120.400 0.014 0.000 2.397 235 K HA 0.200 4.536 4.320 0.028 0.000 0.202 235 K C 0.913 177.516 176.600 0.004 0.000 1.022 235 K CA -0.135 56.159 56.287 0.011 0.000 1.141 235 K CB 0.482 32.987 32.500 0.009 0.000 0.857 235 K HN 0.402 nan 8.250 nan 0.000 0.514 236 R N 0.046 120.551 120.500 0.009 0.000 2.495 236 R HA 0.350 4.707 4.340 0.028 0.000 0.109 236 R C 1.718 178.036 176.300 0.030 0.000 1.362 236 R CA -0.630 55.472 56.100 0.002 0.000 1.165 236 R CB -0.310 29.986 30.300 -0.007 0.000 1.003 236 R HN -0.109 nan 8.270 nan 0.000 0.412 237 I N 1.617 122.214 120.570 0.044 0.000 2.208 237 I HA -0.273 3.913 4.170 0.028 0.000 0.245 237 I C 2.650 178.865 176.117 0.163 0.000 1.097 237 I CA 1.302 62.666 61.300 0.106 0.000 1.363 237 I CB -0.254 37.786 38.000 0.067 0.000 1.051 237 I HN 0.314 nan 8.210 nan 0.000 0.413 238 R N 1.820 122.378 120.500 0.096 0.000 2.117 238 R HA -0.190 4.166 4.340 0.028 0.000 0.243 238 R C 2.099 178.470 176.300 0.118 0.000 1.143 238 R CA 1.959 58.123 56.100 0.108 0.000 0.968 238 R CB -0.659 29.683 30.300 0.069 0.000 0.863 238 R HN 0.382 nan 8.270 nan 0.000 0.444 239 A N -0.883 121.985 122.820 0.078 0.000 2.067 239 A HA 0.076 4.413 4.320 0.028 0.000 0.219 239 A C 2.148 179.749 177.584 0.028 0.000 1.158 239 A CA 1.279 53.344 52.037 0.048 0.000 0.661 239 A CB -0.755 18.260 19.000 0.025 0.000 0.801 239 A HN 0.528 nan 8.150 nan 0.000 0.452 240 G N -2.018 106.808 108.800 0.044 0.000 2.838 240 G HA2 0.331 4.308 3.960 0.028 0.000 0.210 240 G HA3 0.331 4.308 3.960 0.028 0.000 0.210 240 G C 0.125 174.867 174.900 -0.263 0.000 1.153 240 G CA -0.134 44.914 45.100 -0.087 0.000 0.778 240 G HN 0.283 nan 8.290 nan 0.000 0.539 241 F N 0.896 120.753 119.950 -0.155 0.000 2.450 241 F HA 0.469 5.011 4.527 0.025 0.000 0.332 241 F C -1.943 173.768 175.800 -0.149 0.000 1.093 241 F CA -2.604 55.237 58.000 -0.265 0.000 1.003 241 F CB 1.806 40.659 39.000 -0.245 0.000 1.151 241 F HN -0.182 nan 8.300 nan 0.000 0.474 242 P HA 0.046 nan 4.420 nan 0.000 0.268 242 P C 0.088 177.535 177.300 0.244 0.000 1.208 242 P CA 0.119 63.277 63.100 0.096 0.000 0.777 242 P CB 0.680 32.470 31.700 0.150 0.000 0.875 243 A N 2.672 125.602 122.820 0.183 0.000 2.024 243 A HA -0.207 4.130 4.320 0.028 0.000 0.220 243 A C 1.492 179.202 177.584 0.209 0.000 1.164 243 A CA 2.016 54.156 52.037 0.171 0.000 0.643 243 A CB -1.127 17.940 19.000 0.112 0.000 0.806 243 A HN 0.676 nan 8.150 nan 0.000 0.451 244 D N -2.450 118.104 120.400 0.257 0.000 2.349 244 D HA -0.010 4.647 4.640 0.028 0.000 0.224 244 D C -0.070 176.376 176.300 0.243 0.000 1.029 244 D CA -0.193 53.933 54.000 0.210 0.000 0.879 244 D CB -0.383 40.505 40.800 0.146 0.000 0.906 244 D HN 0.497 nan 8.370 nan 0.000 0.528 245 W N 1.765 123.147 121.300 0.136 0.000 2.365 245 W HA 0.368 5.045 4.660 0.027 0.000 0.316 245 W C 0.867 177.465 176.519 0.132 0.000 1.164 245 W CA -0.968 56.475 57.345 0.164 0.000 1.204 245 W CB 0.896 30.497 29.460 0.235 0.000 1.213 245 W HN -0.322 nan 8.180 nan 0.000 0.539 246 K N 2.209 122.806 120.400 0.329 0.000 2.205 246 K HA 0.552 4.889 4.320 0.028 0.000 0.279 246 K C -1.252 175.540 176.600 0.319 0.000 1.027 246 K CA -0.326 56.118 56.287 0.262 0.000 0.932 246 K CB 0.795 33.400 32.500 0.174 0.000 1.032 246 K HN 0.356 nan 8.250 nan 0.000 0.466 247 V N 6.420 126.462 119.914 0.213 0.000 2.577 247 V HA 0.400 4.537 4.120 0.028 0.000 0.303 247 V C -0.288 175.902 176.094 0.159 0.000 1.042 247 V CA -0.888 61.501 62.300 0.148 0.000 0.872 247 V CB 1.381 33.233 31.823 0.048 0.000 0.998 247 V HN 0.775 nan 8.190 nan 0.000 0.423 248 I N 2.165 122.853 120.570 0.197 0.000 2.569 248 I HA 0.951 5.138 4.170 0.028 0.000 0.296 248 I C -1.179 175.000 176.117 0.103 0.000 1.028 248 I CA -0.271 61.124 61.300 0.159 0.000 1.082 248 I CB 2.303 40.437 38.000 0.224 0.000 1.264 248 I HN 0.743 nan 8.210 nan 0.000 0.429 249 D N 3.952 124.397 120.400 0.076 0.000 2.615 249 D HA 0.453 5.110 4.640 0.028 0.000 0.267 249 D C -1.661 174.667 176.300 0.047 0.000 1.236 249 D CA -0.739 53.292 54.000 0.052 0.000 0.839 249 D CB 2.471 43.289 40.800 0.031 0.000 1.380 249 D HN 0.570 nan 8.370 nan 0.000 0.433 250 K N 0.372 120.797 120.400 0.042 0.000 2.507 250 K HA 0.448 4.784 4.320 0.028 0.000 0.251 250 K C -0.771 175.848 176.600 0.032 0.000 0.943 250 K CA -0.322 55.983 56.287 0.031 0.000 0.794 250 K CB 1.584 34.108 32.500 0.039 0.000 1.188 250 K HN 0.605 nan 8.250 nan 0.000 0.428 251 T N -0.132 114.433 114.554 0.018 0.000 2.881 251 T HA 0.841 5.207 4.350 0.028 0.000 0.278 251 T C 0.322 175.048 174.700 0.043 0.000 0.982 251 T CA -0.660 61.454 62.100 0.023 0.000 0.989 251 T CB 1.552 70.425 68.868 0.009 0.000 1.058 251 T HN 0.584 nan 8.240 nan 0.000 0.529 252 G N -0.355 108.475 108.800 0.051 0.000 2.706 252 G HA2 0.597 4.574 3.960 0.028 0.000 0.297 252 G HA3 0.597 4.574 3.960 0.028 0.000 0.297 252 G C -1.311 173.621 174.900 0.054 0.000 1.403 252 G CA -0.778 44.366 45.100 0.074 0.000 0.954 252 G HN 0.854 nan 8.290 nan 0.000 0.500 253 T N -0.277 114.309 114.554 0.054 0.000 2.952 253 T HA 0.810 5.177 4.350 0.028 0.000 0.305 253 T C 0.094 174.815 174.700 0.036 0.000 1.064 253 T CA -0.030 62.091 62.100 0.035 0.000 1.008 253 T CB 1.956 70.836 68.868 0.020 0.000 1.078 253 T HN 1.222 nan 8.240 nan 0.000 0.459 254 G N 0.929 109.743 108.800 0.023 0.000 2.827 254 G HA2 0.611 4.588 3.960 0.028 0.000 0.296 254 G HA3 0.611 4.588 3.960 0.028 0.000 0.296 254 G C -1.413 173.450 174.900 -0.062 0.000 1.362 254 G CA -0.765 44.338 45.100 0.005 0.000 0.809 254 G HN 0.586 nan 8.290 nan 0.000 0.522 255 D N -1.006 119.309 120.400 -0.143 0.000 2.369 255 D HA 0.160 4.816 4.640 0.028 0.000 0.241 255 D C -0.084 176.138 176.300 -0.129 0.000 1.271 255 D CA 0.717 54.481 54.000 -0.394 0.000 0.942 255 D CB 0.325 40.569 40.800 -0.926 0.000 1.129 255 D HN 0.461 nan 8.370 nan 0.000 0.476 256 Y N -0.612 119.556 120.300 -0.218 0.000 3.589 256 Y HA -0.204 4.363 4.550 0.028 0.000 0.218 256 Y C 1.352 177.236 175.900 -0.026 0.000 1.234 256 Y CA 0.553 58.613 58.100 -0.067 0.000 1.576 256 Y CB -1.936 36.513 38.460 -0.018 0.000 1.487 256 Y HN 0.766 nan 8.280 nan 0.000 0.616 257 G N 0.115 108.939 108.800 0.041 0.000 2.198 257 G HA2 -0.375 3.602 3.960 0.028 0.000 0.260 257 G HA3 -0.375 3.602 3.960 0.028 0.000 0.260 257 G C 0.251 175.191 174.900 0.067 0.000 1.025 257 G CA 0.124 45.255 45.100 0.051 0.000 0.769 257 G HN 0.551 nan 8.290 nan 0.000 0.507 258 R N 0.095 120.637 120.500 0.070 0.000 2.401 258 R HA 0.552 4.909 4.340 0.028 0.000 0.299 258 R C 0.367 176.695 176.300 0.046 0.000 1.064 258 R CA 0.783 56.933 56.100 0.083 0.000 1.000 258 R CB 0.935 31.296 30.300 0.101 0.000 0.973 258 R HN 0.711 nan 8.270 nan 0.000 0.438 259 A N 4.076 126.915 122.820 0.032 0.000 2.402 259 A HA 0.454 4.791 4.320 0.028 0.000 0.291 259 A C -1.240 176.329 177.584 -0.025 0.000 1.051 259 A CA -1.014 51.023 52.037 -0.000 0.000 0.716 259 A CB 1.123 20.108 19.000 -0.026 0.000 1.223 259 A HN 0.669 nan 8.150 nan 0.000 0.425 260 N N 1.027 119.719 118.700 -0.013 0.000 2.380 260 N HA 0.739 5.496 4.740 0.028 0.000 0.290 260 N C -1.823 173.676 175.510 -0.018 0.000 1.236 260 N CA -0.390 52.639 53.050 -0.034 0.000 0.780 260 N CB 2.177 40.666 38.487 0.003 0.000 1.438 260 N HN 0.659 nan 8.380 nan 0.000 0.491 261 D N 0.340 120.724 120.400 -0.027 0.000 2.977 261 D HA 0.434 5.090 4.640 0.028 0.000 0.220 261 D C -1.181 175.120 176.300 0.002 0.000 1.267 261 D CA -0.486 53.512 54.000 -0.003 0.000 0.884 261 D CB 1.353 42.149 40.800 -0.008 0.000 1.667 261 D HN 0.495 nan 8.370 nan 0.000 0.536 262 I N 0.052 120.639 120.570 0.028 0.000 2.465 262 I HA 0.985 5.172 4.170 0.028 0.000 0.291 262 I C -0.956 175.181 176.117 0.032 0.000 1.014 262 I CA -0.808 60.514 61.300 0.037 0.000 1.093 262 I CB 1.960 40.003 38.000 0.072 0.000 1.267 262 I HN 0.397 nan 8.210 nan 0.000 0.431 263 A N 5.064 127.892 122.820 0.013 0.000 2.556 263 A HA 0.845 5.182 4.320 0.028 0.000 0.294 263 A C -1.284 176.272 177.584 -0.046 0.000 1.091 263 A CA -0.665 51.367 52.037 -0.008 0.000 0.704 263 A CB 2.057 21.030 19.000 -0.045 0.000 1.300 263 A HN 0.571 nan 8.150 nan 0.000 0.406 264 V N 1.273 121.149 119.914 -0.063 0.000 2.459 264 V HA 0.659 4.796 4.120 0.028 0.000 0.295 264 V C -0.011 175.925 176.094 -0.264 0.000 1.029 264 V CA -0.468 61.684 62.300 -0.246 0.000 0.874 264 V CB 1.305 32.916 31.823 -0.354 0.000 0.985 264 V HN 1.262 nan 8.190 nan 0.000 0.438 265 V N 0.711 120.407 119.914 -0.363 0.000 2.769 265 V HA 0.710 4.846 4.120 0.028 0.000 0.312 265 V C -1.230 174.783 176.094 -0.135 0.000 1.061 265 V CA -0.662 61.559 62.300 -0.132 0.000 0.931 265 V CB 2.392 34.018 31.823 -0.329 0.000 1.010 265 V HN 0.847 nan 8.190 nan 0.000 0.433 266 W N 2.301 123.671 121.300 0.116 0.000 2.656 266 W HA 0.577 5.252 4.660 0.025 0.000 0.327 266 W C 0.524 176.918 176.519 -0.210 0.000 1.041 266 W CA -0.267 57.080 57.345 0.003 0.000 1.229 266 W CB 2.483 31.910 29.460 -0.055 0.000 1.397 266 W HN 0.999 nan 8.180 nan 0.000 0.479 267 S N 2.278 117.743 115.700 -0.392 0.000 2.596 267 S HA 0.174 4.660 4.470 0.028 0.000 0.260 267 S C -1.605 172.605 174.600 -0.650 0.000 1.336 267 S CA -0.604 56.810 58.200 -1.310 0.000 0.993 267 S CB 1.090 63.699 63.200 -0.986 0.000 0.923 267 S HN 0.241 nan 8.310 nan 0.000 0.567 268 P HA 0.016 nan 4.420 nan 0.000 0.225 268 P C 0.975 178.177 177.300 -0.163 0.000 1.148 268 P CA 1.176 64.110 63.100 -0.276 0.000 0.779 268 P CB -0.307 31.282 31.700 -0.185 0.000 0.780 269 T N -6.076 108.376 114.554 -0.170 0.000 3.134 269 T HA 0.458 4.824 4.350 0.028 0.000 0.260 269 T C 1.279 175.946 174.700 -0.054 0.000 1.027 269 T CA 0.176 62.223 62.100 -0.088 0.000 0.913 269 T CB -0.415 68.415 68.868 -0.063 0.000 1.046 269 T HN 0.179 nan 8.240 nan 0.000 0.553 270 G N 0.840 109.617 108.800 -0.038 0.000 2.132 270 G HA2 -0.201 3.776 3.960 0.028 0.000 0.234 270 G HA3 -0.201 3.776 3.960 0.028 0.000 0.234 270 G C -0.096 174.885 174.900 0.135 0.000 0.989 270 G CA -0.195 44.955 45.100 0.083 0.000 0.676 270 G HN 0.667 nan 8.290 nan 0.000 0.522 271 V N 2.704 122.623 119.914 0.009 0.000 2.406 271 V HA 0.525 4.662 4.120 0.028 0.000 0.272 271 V C -1.332 174.616 176.094 -0.243 0.000 1.043 271 V CA -1.240 61.001 62.300 -0.099 0.000 0.915 271 V CB 1.556 33.324 31.823 -0.091 0.000 0.988 271 V HN 0.274 nan 8.190 nan 0.000 0.466 272 P HA 0.532 nan 4.420 nan 0.000 0.287 272 P C -1.727 175.089 177.300 -0.806 0.000 1.270 272 P CA -0.598 62.050 63.100 -0.754 0.000 0.844 272 P CB 1.289 32.453 31.700 -0.894 0.000 1.068 273 Y N -0.841 119.267 120.300 -0.320 0.000 2.524 273 Y HA 0.417 4.984 4.550 0.027 0.000 0.347 273 Y C -0.035 175.732 175.900 -0.222 0.000 1.005 273 Y CA -1.129 56.871 58.100 -0.166 0.000 1.025 273 Y CB 2.130 40.585 38.460 -0.009 0.000 1.275 273 Y HN 0.005 nan 8.280 nan 0.000 0.460 274 V N 3.295 123.215 119.914 0.010 0.000 2.435 274 V HA 0.594 4.730 4.120 0.028 0.000 0.290 274 V C -0.731 175.382 176.094 0.031 0.000 1.030 274 V CA -0.802 61.488 62.300 -0.018 0.000 0.881 274 V CB 1.504 33.331 31.823 0.007 0.000 0.983 274 V HN 0.530 nan 8.190 nan 0.000 0.445 275 V N 3.729 123.649 119.914 0.010 0.000 2.482 275 V HA 0.778 4.915 4.120 0.028 0.000 0.295 275 V C 0.061 176.173 176.094 0.029 0.000 1.026 275 V CA -0.539 61.777 62.300 0.027 0.000 0.856 275 V CB 1.680 33.518 31.823 0.024 0.000 1.001 275 V HN 0.983 nan 8.190 nan 0.000 0.424 276 A N 4.892 127.738 122.820 0.044 0.000 2.304 276 A HA 0.896 5.232 4.320 0.028 0.000 0.314 276 A C -0.550 177.005 177.584 -0.049 0.000 1.187 276 A CA -0.599 51.449 52.037 0.018 0.000 0.810 276 A CB 1.501 20.536 19.000 0.060 0.000 1.183 276 A HN 1.438 nan 8.150 nan 0.000 0.487 277 V N 0.676 120.534 119.914 -0.093 0.000 2.531 277 V HA 0.862 4.999 4.120 0.028 0.000 0.301 277 V C -0.504 175.447 176.094 -0.239 0.000 1.034 277 V CA -0.751 61.443 62.300 -0.178 0.000 0.865 277 V CB 1.139 32.874 31.823 -0.146 0.000 0.995 277 V HN 0.843 nan 8.190 nan 0.000 0.424 278 M N 4.258 123.603 119.600 -0.425 0.000 2.518 278 M HA 0.838 5.335 4.480 0.028 0.000 0.300 278 M C -0.513 175.433 176.300 -0.590 0.000 1.175 278 M CA -0.435 54.525 55.300 -0.566 0.000 0.890 278 M CB 2.763 34.807 32.600 -0.927 0.000 1.710 278 M HN 1.011 nan 8.290 nan 0.000 0.453 279 S N 0.573 116.139 115.700 -0.223 0.000 2.547 279 S HA 0.880 5.367 4.470 0.028 0.000 0.270 279 S C -2.028 172.697 174.600 0.209 0.000 1.150 279 S CA -0.886 57.338 58.200 0.040 0.000 0.850 279 S CB 2.556 65.741 63.200 -0.026 0.000 1.118 279 S HN 0.772 nan 8.310 nan 0.000 0.461 280 D N -0.237 120.320 120.400 0.261 0.000 2.626 280 D HA 0.541 5.198 4.640 0.028 0.000 0.278 280 D C -1.100 175.289 176.300 0.148 0.000 1.211 280 D CA -0.893 53.217 54.000 0.184 0.000 0.903 280 D CB 0.766 41.670 40.800 0.173 0.000 1.408 280 D HN 0.606 nan 8.370 nan 0.000 0.454 281 R N -0.021 120.561 120.500 0.137 0.000 2.674 281 R HA 0.594 4.950 4.340 0.028 0.000 0.270 281 R C 0.262 176.648 176.300 0.143 0.000 1.492 281 R CA -0.448 55.729 56.100 0.128 0.000 1.624 281 R CB 1.205 31.576 30.300 0.118 0.000 1.307 281 R HN 0.494 nan 8.270 nan 0.000 0.683 282 A N 0.727 123.618 122.820 0.118 0.000 1.978 282 A HA -0.128 4.209 4.320 0.028 0.000 0.220 282 A C 2.105 179.770 177.584 0.135 0.000 1.170 282 A CA 1.974 54.085 52.037 0.124 0.000 0.636 282 A CB -0.487 18.521 19.000 0.013 0.000 0.810 282 A HN 0.631 nan 8.150 nan 0.000 0.448 283 G N -0.931 107.928 108.800 0.099 0.000 2.498 283 G HA2 0.086 4.062 3.960 0.028 0.000 0.219 283 G HA3 0.086 4.062 3.960 0.028 0.000 0.219 283 G C 1.192 176.147 174.900 0.092 0.000 1.119 283 G CA 1.076 46.226 45.100 0.085 0.000 0.766 283 G HN 0.764 nan 8.290 nan 0.000 0.552 284 G N -0.680 108.184 108.800 0.107 0.000 3.088 284 G HA2 0.461 4.438 3.960 0.028 0.000 0.217 284 G HA3 0.461 4.438 3.960 0.028 0.000 0.217 284 G C 0.966 175.925 174.900 0.099 0.000 1.159 284 G CA 0.508 45.661 45.100 0.089 0.000 0.760 284 G HN 1.143 nan 8.290 nan 0.000 0.550 285 G N -0.427 108.473 108.800 0.166 0.000 2.698 285 G HA2 -0.345 3.631 3.960 0.028 0.000 0.233 285 G HA3 -0.345 3.631 3.960 0.028 0.000 0.233 285 G C 0.542 175.452 174.900 0.017 0.000 1.352 285 G CA 0.250 45.470 45.100 0.199 0.000 0.879 285 G HN 0.434 nan 8.290 nan 0.000 0.567 286 Y N 1.577 121.653 120.300 -0.373 0.000 2.165 286 Y HA -0.154 4.414 4.550 0.030 0.000 0.286 286 Y C 2.648 178.282 175.900 -0.443 0.000 1.155 286 Y CA 2.958 60.531 58.100 -0.879 0.000 1.164 286 Y CB 0.071 38.185 38.460 -0.577 0.000 0.978 286 Y HN 0.609 nan 8.280 nan 0.000 0.513 287 D N 0.090 120.432 120.400 -0.096 0.000 2.328 287 D HA 0.106 4.763 4.640 0.028 0.000 0.226 287 D C 0.520 176.778 176.300 -0.071 0.000 1.066 287 D CA 0.480 54.433 54.000 -0.079 0.000 0.861 287 D CB -0.759 40.055 40.800 0.024 0.000 0.912 287 D HN 0.294 nan 8.370 nan 0.000 0.521 288 A N 0.832 123.613 122.820 -0.065 0.000 2.540 288 A HA 0.050 4.387 4.320 0.028 0.000 0.239 288 A C 0.619 178.192 177.584 -0.018 0.000 1.061 288 A CA -0.015 52.018 52.037 -0.007 0.000 0.758 288 A CB 0.251 19.276 19.000 0.041 0.000 0.991 288 A HN 0.050 nan 8.150 nan 0.000 0.502 289 E N 2.151 122.356 120.200 0.008 0.000 2.373 289 E HA 0.244 4.611 4.350 0.028 0.000 0.267 289 E C -2.288 174.325 176.600 0.022 0.000 1.032 289 E CA -1.638 54.768 56.400 0.009 0.000 0.889 289 E CB 0.345 30.059 29.700 0.023 0.000 0.984 289 E HN 0.382 nan 8.360 nan 0.000 0.425 290 P HA 0.084 nan 4.420 nan 0.000 0.268 290 P C -0.414 176.893 177.300 0.013 0.000 1.205 290 P CA 0.063 63.170 63.100 0.011 0.000 0.771 290 P CB 0.551 32.252 31.700 0.002 0.000 0.858 291 R N 2.986 123.480 120.500 -0.009 0.000 2.335 291 R HA 0.143 4.500 4.340 0.028 0.000 0.302 291 R C 0.859 177.084 176.300 -0.125 0.000 1.147 291 R CA -0.274 55.805 56.100 -0.035 0.000 1.111 291 R CB 0.370 30.667 30.300 -0.005 0.000 1.122 291 R HN 0.567 nan 8.270 nan 0.000 0.557 292 E N 1.345 121.504 120.200 -0.069 0.000 2.160 292 E HA -0.198 4.168 4.350 0.028 0.000 0.195 292 E C 1.523 178.051 176.600 -0.120 0.000 0.991 292 E CA 1.635 57.989 56.400 -0.076 0.000 0.810 292 E CB 0.196 29.878 29.700 -0.030 0.000 0.742 292 E HN 0.554 nan 8.360 nan 0.000 0.466 293 A N 1.405 124.153 122.820 -0.119 0.000 2.019 293 A HA -0.162 4.175 4.320 0.028 0.000 0.219 293 A C 2.167 179.556 177.584 -0.325 0.000 1.164 293 A CA 0.923 52.895 52.037 -0.107 0.000 0.644 293 A CB -0.443 18.607 19.000 0.083 0.000 0.805 293 A HN 0.234 nan 8.150 nan 0.000 0.449 294 L N -0.111 120.650 121.223 -0.770 0.000 2.042 294 L HA -0.136 4.220 4.340 0.028 0.000 0.210 294 L C 2.199 178.873 176.870 -0.327 0.000 1.076 294 L CA 1.813 56.138 54.840 -0.858 0.000 0.749 294 L CB -0.509 41.014 42.059 -0.894 0.000 0.893 294 L HN 0.409 nan 8.230 nan 0.000 0.432 295 L N -0.669 120.412 121.223 -0.237 0.000 2.056 295 L HA -0.120 4.237 4.340 0.028 0.000 0.207 295 L C 2.716 179.538 176.870 -0.080 0.000 1.078 295 L CA 1.053 55.812 54.840 -0.135 0.000 0.749 295 L CB -1.130 40.867 42.059 -0.103 0.000 0.901 295 L HN 0.381 nan 8.230 nan 0.000 0.433 296 A N 0.119 122.895 122.820 -0.074 0.000 1.902 296 A HA -0.213 4.124 4.320 0.028 0.000 0.217 296 A C 2.203 179.764 177.584 -0.037 0.000 1.181 296 A CA 1.640 53.656 52.037 -0.035 0.000 0.623 296 A CB -0.414 18.572 19.000 -0.023 0.000 0.818 296 A HN 0.441 nan 8.150 nan 0.000 0.443 297 E N -0.358 119.821 120.200 -0.035 0.000 2.072 297 E HA -0.104 4.262 4.350 0.028 0.000 0.191 297 E C 2.381 178.985 176.600 0.007 0.000 0.985 297 E CA 0.884 57.280 56.400 -0.005 0.000 0.801 297 E CB -0.300 29.434 29.700 0.057 0.000 0.750 297 E HN 0.608 nan 8.360 nan 0.000 0.452 298 A N 1.701 124.534 122.820 0.021 0.000 1.908 298 A HA -0.152 4.185 4.320 0.028 0.000 0.218 298 A C 2.416 180.051 177.584 0.085 0.000 1.181 298 A CA 1.848 53.956 52.037 0.119 0.000 0.627 298 A CB -0.620 18.364 19.000 -0.026 0.000 0.818 298 A HN 0.292 nan 8.150 nan 0.000 0.445 299 A N -1.158 121.663 122.820 0.003 0.000 1.933 299 A HA -0.063 4.273 4.320 0.028 0.000 0.218 299 A C 2.277 179.724 177.584 -0.228 0.000 1.175 299 A CA 2.214 54.241 52.037 -0.017 0.000 0.628 299 A CB -1.227 17.821 19.000 0.080 0.000 0.814 299 A HN 0.434 nan 8.150 nan 0.000 0.444 300 T N -0.638 113.798 114.554 -0.196 0.000 2.746 300 T HA -0.195 4.171 4.350 0.028 0.000 0.267 300 T C 1.904 176.431 174.700 -0.288 0.000 1.039 300 T CA 1.634 63.567 62.100 -0.278 0.000 1.142 300 T CB -0.672 68.096 68.868 -0.166 0.000 0.866 300 T HN 0.601 nan 8.240 nan 0.000 0.444 301 C N 0.882 120.073 119.300 -0.182 0.000 2.446 301 C HA 0.005 4.482 4.460 0.028 0.000 0.277 301 C C 2.849 177.710 174.990 -0.215 0.000 1.275 301 C CA 0.041 58.938 59.018 -0.202 0.000 1.727 301 C CB -1.199 26.410 27.740 -0.219 0.000 2.010 301 C HN 0.354 nan 8.230 nan 0.000 0.486 302 V N 1.568 121.398 119.914 -0.140 0.000 2.287 302 V HA -0.241 3.895 4.120 0.028 0.000 0.248 302 V C 2.746 178.614 176.094 -0.377 0.000 1.053 302 V CA 2.319 64.531 62.300 -0.146 0.000 1.027 302 V CB -1.289 30.527 31.823 -0.010 0.000 0.646 302 V HN 0.603 nan 8.190 nan 0.000 0.447 303 A N 0.421 122.794 122.820 -0.745 0.000 1.933 303 A HA -0.105 4.231 4.320 0.028 0.000 0.218 303 A C 2.409 179.615 177.584 -0.628 0.000 1.175 303 A CA 1.907 53.262 52.037 -1.137 0.000 0.628 303 A CB -1.177 16.797 19.000 -1.710 0.000 0.814 303 A HN 0.549 nan 8.150 nan 0.000 0.444 304 G N -0.687 107.853 108.800 -0.433 0.000 2.422 304 G HA2 -0.105 3.872 3.960 0.028 0.000 0.218 304 G HA3 -0.105 3.872 3.960 0.028 0.000 0.218 304 G C 1.475 176.249 174.900 -0.210 0.000 1.146 304 G CA 1.244 46.179 45.100 -0.276 0.000 0.769 304 G HN 0.328 nan 8.290 nan 0.000 0.547 305 V N 0.735 120.519 119.914 -0.215 0.000 2.379 305 V HA -0.012 4.125 4.120 0.028 0.000 0.245 305 V C 2.750 178.760 176.094 -0.139 0.000 1.044 305 V CA 1.209 63.417 62.300 -0.154 0.000 1.036 305 V CB -0.228 31.512 31.823 -0.138 0.000 0.664 305 V HN 0.338 nan 8.190 nan 0.000 0.453 306 L N -0.336 120.761 121.223 -0.211 0.000 2.418 306 L HA 0.215 4.571 4.340 0.028 0.000 0.218 306 L C 1.500 178.383 176.870 0.022 0.000 1.125 306 L CA 0.309 55.028 54.840 -0.202 0.000 0.835 306 L CB -0.520 41.279 42.059 -0.434 0.000 0.953 306 L HN 0.309 nan 8.230 nan 0.000 0.454 307 A N 0.000 122.810 122.820 -0.017 0.000 2.254 307 A HA 0.000 4.337 4.320 0.028 0.000 0.244 307 A CA 0.000 52.135 52.037 0.163 0.000 0.836 307 A CB 0.000 19.024 19.000 0.041 0.000 0.831 307 A HN 0.000 nan 8.150 nan 0.000 0.486