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 3mp3_1_A DATA FIRST_RESID 28 DATA SEQUENCE TLPKRVKIVE VGPRDGLQNE KNIVSTPVKI KLIDMLSEAG LSVIETTSFV DATA SEQUENCE SPKWVPQMGD HTEVLKGIQK FPGINYPVLT PNLKGFEAAV AAGAKEVVIF DATA SEQUENCE GAASELFTKK NINCSIEESF QRFDAILKAA QSANISVRGY VSCALGCPYE DATA SEQUENCE GKISPAKVAE VTKKFYSMGC YEISLGDTIG VGTPGIMKDM LSAVMQEVPL DATA SEQUENCE AALAVHCHDT YGQALANTLM ALQMGVSVVD SSVAGLGGCP YAQGASGNLA DATA SEQUENCE TEDLVYMLEG LGIHTGVNLQ KLLEAGNFIC QALNRKTSSK VAQATC 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 28 T HA 0.000 nan 4.350 nan 0.000 0.228 28 T C 0.000 174.698 174.700 -0.003 0.000 1.109 28 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 28 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 29 L N 3.934 125.156 121.223 -0.002 0.000 2.559 29 L HA 0.291 4.631 4.340 0.001 0.000 0.282 29 L C -1.345 175.526 176.870 0.001 0.000 1.232 29 L CA -0.446 54.393 54.840 -0.001 0.000 0.885 29 L CB -0.578 41.480 42.059 -0.002 0.000 1.131 29 L HN 0.526 nan 8.230 nan 0.000 0.498 30 P HA 0.085 nan 4.420 nan 0.000 0.272 30 P C -0.056 177.252 177.300 0.013 0.000 1.223 30 P CA -0.463 62.640 63.100 0.006 0.000 0.784 30 P CB 0.832 32.535 31.700 0.005 0.000 0.923 31 K N 1.243 121.654 120.400 0.018 0.000 2.217 31 K HA -0.032 4.288 4.320 0.001 0.000 0.202 31 K C 1.152 177.785 176.600 0.055 0.000 1.051 31 K CA 1.205 57.508 56.287 0.027 0.000 0.952 31 K CB 0.000 32.511 32.500 0.019 0.000 0.736 31 K HN 0.621 nan 8.250 nan 0.000 0.453 32 R N -0.427 120.107 120.500 0.056 0.000 2.668 32 R HA 0.501 4.841 4.340 0.001 0.000 0.272 32 R C -1.108 175.212 176.300 0.033 0.000 1.019 32 R CA -0.706 55.442 56.100 0.080 0.000 0.894 32 R CB 1.245 31.644 30.300 0.166 0.000 1.228 32 R HN -0.261 nan 8.270 nan 0.000 0.460 33 V N 1.766 121.681 119.914 0.001 0.000 2.656 33 V HA 0.390 4.511 4.120 0.001 0.000 0.307 33 V C -0.234 175.837 176.094 -0.037 0.000 1.051 33 V CA -0.912 61.378 62.300 -0.017 0.000 0.893 33 V CB 2.188 33.996 31.823 -0.025 0.000 0.999 33 V HN 0.642 nan 8.190 nan 0.000 0.426 34 K N 5.257 125.643 120.400 -0.023 0.000 2.264 34 K HA 0.504 4.824 4.320 0.001 0.000 0.277 34 K C -0.767 175.815 176.600 -0.031 0.000 1.067 34 K CA -0.371 55.899 56.287 -0.028 0.000 0.900 34 K CB 0.582 33.078 32.500 -0.007 0.000 1.124 34 K HN 0.603 nan 8.250 nan 0.000 0.469 35 I N 4.162 124.705 120.570 -0.044 0.000 2.441 35 I HA 0.085 4.255 4.170 0.001 0.000 0.287 35 I C -0.081 176.020 176.117 -0.028 0.000 1.049 35 I CA -0.806 60.473 61.300 -0.035 0.000 1.381 35 I CB 1.549 39.523 38.000 -0.043 0.000 1.409 35 I HN 0.181 nan 8.210 nan 0.000 0.523 36 V N 5.580 125.488 119.914 -0.010 0.000 2.294 36 V HA 0.157 4.277 4.120 0.001 0.000 0.272 36 V C 0.095 176.203 176.094 0.022 0.000 1.027 36 V CA -0.626 61.675 62.300 0.001 0.000 0.823 36 V CB 1.089 32.916 31.823 0.007 0.000 1.030 36 V HN 0.647 nan 8.190 nan 0.000 0.457 37 E N 4.175 124.383 120.200 0.012 0.000 2.217 37 E HA 0.203 4.554 4.350 0.001 0.000 0.279 37 E C 0.505 177.141 176.600 0.060 0.000 1.068 37 E CA -0.119 56.296 56.400 0.024 0.000 0.882 37 E CB 1.350 31.054 29.700 0.006 0.000 1.039 37 E HN 0.538 nan 8.360 nan 0.000 0.418 38 V N 2.443 122.405 119.914 0.079 0.000 3.427 38 V HA 0.396 4.517 4.120 0.001 0.000 0.305 38 V C 1.521 177.666 176.094 0.084 0.000 1.412 38 V CA 0.446 62.817 62.300 0.119 0.000 1.086 38 V CB 0.211 32.165 31.823 0.218 0.000 0.964 38 V HN 0.607 nan 8.190 nan 0.000 0.439 39 G N 2.538 111.369 108.800 0.052 0.000 2.556 39 G HA2 -0.192 3.768 3.960 0.001 0.000 0.220 39 G HA3 -0.192 3.768 3.960 0.001 0.000 0.220 39 G C 0.186 175.112 174.900 0.044 0.000 1.156 39 G CA 1.691 46.812 45.100 0.035 0.000 0.766 39 G HN 0.648 nan 8.290 nan 0.000 0.583 40 P HA 0.048 nan 4.420 nan 0.000 0.236 40 P C 1.413 178.747 177.300 0.058 0.000 1.177 40 P CA 0.631 63.766 63.100 0.059 0.000 0.773 40 P CB 0.409 32.153 31.700 0.074 0.000 0.878 41 R N 0.309 120.851 120.500 0.070 0.000 2.207 41 R HA 0.053 4.394 4.340 0.001 0.000 0.184 41 R C 1.733 178.065 176.300 0.053 0.000 1.280 41 R CA 0.849 56.987 56.100 0.064 0.000 1.166 41 R CB -0.893 29.458 30.300 0.086 0.000 1.116 41 R HN -0.149 nan 8.270 nan 0.000 0.494 42 D N -0.146 120.302 120.400 0.080 0.000 2.117 42 D HA -0.057 4.584 4.640 0.001 0.000 0.197 42 D C 1.576 177.915 176.300 0.066 0.000 0.987 42 D CA 1.739 55.792 54.000 0.089 0.000 0.829 42 D CB -0.356 40.562 40.800 0.196 0.000 0.961 42 D HN 0.416 nan 8.370 nan 0.000 0.460 43 G N 0.233 109.061 108.800 0.047 0.000 2.454 43 G HA2 -0.179 3.782 3.960 0.001 0.000 0.214 43 G HA3 -0.179 3.782 3.960 0.001 0.000 0.214 43 G C 1.476 176.382 174.900 0.011 0.000 1.217 43 G CA 0.490 45.599 45.100 0.015 0.000 0.799 43 G HN 0.261 nan 8.290 nan 0.000 0.538 44 L N 0.859 122.090 121.223 0.013 0.000 2.079 44 L HA -0.099 4.242 4.340 0.001 0.000 0.210 44 L C 2.881 179.755 176.870 0.007 0.000 1.081 44 L CA 1.950 56.793 54.840 0.005 0.000 0.752 44 L CB -0.975 41.089 42.059 0.008 0.000 0.896 44 L HN 0.430 nan 8.230 nan 0.000 0.433 45 Q N -0.298 119.512 119.800 0.016 0.000 2.135 45 Q HA -0.214 4.127 4.340 0.001 0.000 0.204 45 Q C 0.534 176.543 176.000 0.015 0.000 0.981 45 Q CA 1.890 57.703 55.803 0.016 0.000 0.856 45 Q CB 0.026 28.773 28.738 0.014 0.000 0.902 45 Q HN 0.535 nan 8.270 nan 0.000 0.425 46 N N 0.842 119.553 118.700 0.019 0.000 2.451 46 N HA 0.110 4.851 4.740 0.001 0.000 0.264 46 N C -1.332 174.181 175.510 0.006 0.000 1.167 46 N CA -0.093 52.968 53.050 0.018 0.000 0.898 46 N CB 0.802 39.314 38.487 0.043 0.000 1.176 46 N HN 0.144 nan 8.380 nan 0.000 0.507 47 E N -0.042 120.156 120.200 -0.002 0.000 2.207 47 E HA 0.331 4.682 4.350 0.001 0.000 0.270 47 E C 0.409 177.000 176.600 -0.014 0.000 0.927 47 E CA -0.560 55.832 56.400 -0.013 0.000 0.799 47 E CB 0.996 30.684 29.700 -0.020 0.000 1.172 47 E HN -0.171 nan 8.360 nan 0.000 0.404 48 K N 1.011 121.399 120.400 -0.019 0.000 2.001 48 K HA 0.088 4.409 4.320 0.001 0.000 0.208 48 K C 0.284 176.872 176.600 -0.020 0.000 1.048 48 K CA 1.004 57.279 56.287 -0.018 0.000 0.932 48 K CB -0.139 32.349 32.500 -0.021 0.000 0.715 48 K HN 0.368 nan 8.250 nan 0.000 0.437 49 N N 0.947 119.631 118.700 -0.026 0.000 2.515 49 N HA 0.215 4.955 4.740 0.001 0.000 0.279 49 N C 0.055 175.547 175.510 -0.030 0.000 1.164 49 N CA -0.360 52.673 53.050 -0.029 0.000 0.982 49 N CB 0.918 39.382 38.487 -0.037 0.000 1.170 49 N HN 0.133 nan 8.380 nan 0.000 0.474 50 I N -2.008 118.545 120.570 -0.028 0.000 2.707 50 I HA 0.669 4.840 4.170 0.001 0.000 0.309 50 I C 0.113 176.209 176.117 -0.035 0.000 1.001 50 I CA -1.103 60.181 61.300 -0.027 0.000 1.129 50 I CB 1.679 39.667 38.000 -0.020 0.000 1.308 50 I HN 0.166 nan 8.210 nan 0.000 0.466 51 V N 0.822 120.716 119.914 -0.035 0.000 2.864 51 V HA 0.666 4.787 4.120 0.001 0.000 0.314 51 V C 0.287 176.367 176.094 -0.023 0.000 1.073 51 V CA -0.501 61.775 62.300 -0.040 0.000 0.956 51 V CB 1.235 33.022 31.823 -0.059 0.000 1.023 51 V HN 1.042 nan 8.190 nan 0.000 0.435 52 S N 1.826 117.517 115.700 -0.015 0.000 2.573 52 S HA 0.118 4.588 4.470 0.001 0.000 0.277 52 S C 1.139 175.742 174.600 0.005 0.000 1.346 52 S CA 0.516 58.714 58.200 -0.005 0.000 1.034 52 S CB 0.704 63.906 63.200 0.004 0.000 0.879 52 S HN 0.987 nan 8.310 nan 0.000 0.528 53 T N 3.285 117.837 114.554 -0.003 0.000 2.665 53 T HA -0.057 4.294 4.350 0.001 0.000 0.268 53 T C -0.712 174.002 174.700 0.022 0.000 1.035 53 T CA 1.811 63.910 62.100 -0.002 0.000 1.151 53 T CB -1.497 67.360 68.868 -0.018 0.000 0.862 53 T HN 0.710 nan 8.240 nan 0.000 0.438 54 P HA 0.019 nan 4.420 nan 0.000 0.220 54 P C 1.558 178.916 177.300 0.097 0.000 1.148 54 P CA 0.700 63.828 63.100 0.047 0.000 0.803 54 P CB -0.189 31.535 31.700 0.039 0.000 0.782 55 V N 0.797 120.781 119.914 0.116 0.000 2.379 55 V HA -0.175 3.945 4.120 0.001 0.000 0.245 55 V C 2.639 178.860 176.094 0.213 0.000 1.044 55 V CA 1.724 64.153 62.300 0.216 0.000 1.036 55 V CB -0.940 30.932 31.823 0.082 0.000 0.664 55 V HN 0.117 nan 8.190 nan 0.000 0.453 56 K N -0.048 120.415 120.400 0.104 0.000 2.032 56 K HA -0.134 4.187 4.320 0.001 0.000 0.209 56 K C 2.031 178.686 176.600 0.093 0.000 1.048 56 K CA 1.708 58.046 56.287 0.085 0.000 0.927 56 K CB -0.332 32.191 32.500 0.039 0.000 0.712 56 K HN 0.400 nan 8.250 nan 0.000 0.441 57 I N 1.146 121.758 120.570 0.069 0.000 2.226 57 I HA -0.276 3.894 4.170 0.001 0.000 0.245 57 I C 2.586 178.733 176.117 0.050 0.000 1.100 57 I CA 1.160 62.486 61.300 0.044 0.000 1.374 57 I CB -0.265 37.749 38.000 0.023 0.000 1.057 57 I HN 0.173 nan 8.210 nan 0.000 0.413 58 K N 1.097 121.540 120.400 0.071 0.000 2.026 58 K HA -0.234 4.086 4.320 0.001 0.000 0.208 58 K C 2.232 178.828 176.600 -0.007 0.000 1.048 58 K CA 1.476 57.750 56.287 -0.022 0.000 0.929 58 K CB -0.142 32.293 32.500 -0.108 0.000 0.713 58 K HN 0.111 nan 8.250 nan 0.000 0.439 59 L N 1.580 122.936 121.223 0.223 0.000 2.012 59 L HA -0.156 4.185 4.340 0.001 0.000 0.210 59 L C 1.909 178.842 176.870 0.105 0.000 1.073 59 L CA 1.671 56.662 54.840 0.252 0.000 0.748 59 L CB -0.333 41.896 42.059 0.282 0.000 0.891 59 L HN 0.239 nan 8.230 nan 0.000 0.431 60 I N -0.382 120.238 120.570 0.083 0.000 2.315 60 I HA -0.241 3.929 4.170 0.001 0.000 0.248 60 I C 1.891 178.019 176.117 0.019 0.000 1.117 60 I CA 1.185 62.523 61.300 0.062 0.000 1.404 60 I CB -0.553 37.482 38.000 0.059 0.000 1.071 60 I HN 0.274 nan 8.210 nan 0.000 0.419 61 D N 0.516 120.922 120.400 0.010 0.000 2.178 61 D HA -0.126 4.514 4.640 0.001 0.000 0.202 61 D C 2.302 178.564 176.300 -0.065 0.000 0.974 61 D CA 1.200 55.206 54.000 0.009 0.000 0.841 61 D CB -0.084 40.754 40.800 0.064 0.000 0.953 61 D HN 0.291 nan 8.370 nan 0.000 0.478 62 M N -0.245 119.319 119.600 -0.060 0.000 2.200 62 M HA -0.052 4.428 4.480 0.001 0.000 0.265 62 M C 2.118 178.370 176.300 -0.080 0.000 1.066 62 M CA 0.816 56.074 55.300 -0.071 0.000 1.127 62 M CB -0.093 32.467 32.600 -0.068 0.000 1.379 62 M HN 0.025 nan 8.290 nan 0.000 0.420 63 L N -0.918 120.268 121.223 -0.061 0.000 2.093 63 L HA -0.168 4.172 4.340 0.001 0.000 0.208 63 L C 2.576 179.348 176.870 -0.163 0.000 1.085 63 L CA 0.909 55.710 54.840 -0.066 0.000 0.755 63 L CB -0.566 41.486 42.059 -0.011 0.000 0.904 63 L HN 0.225 nan 8.230 nan 0.000 0.435 64 S N -0.491 115.039 115.700 -0.284 0.000 2.368 64 S HA -0.195 4.275 4.470 0.001 0.000 0.225 64 S C 1.831 175.970 174.600 -0.769 0.000 1.030 64 S CA 1.253 59.071 58.200 -0.637 0.000 0.999 64 S CB -0.146 62.377 63.200 -1.129 0.000 0.844 64 S HN 0.426 nan 8.310 nan 0.000 0.459 65 E N 0.573 120.445 120.200 -0.547 0.000 2.358 65 E HA 0.064 4.415 4.350 0.001 0.000 0.195 65 E C 2.007 178.557 176.600 -0.083 0.000 1.010 65 E CA 0.516 56.807 56.400 -0.182 0.000 0.856 65 E CB -0.080 29.632 29.700 0.021 0.000 0.795 65 E HN 0.485 nan 8.360 nan 0.000 0.504 66 A N 0.072 122.828 122.820 -0.107 0.000 2.119 66 A HA 0.087 4.408 4.320 0.001 0.000 0.217 66 A C 1.838 179.390 177.584 -0.053 0.000 1.153 66 A CA 1.377 53.381 52.037 -0.056 0.000 0.692 66 A CB -0.093 18.878 19.000 -0.048 0.000 0.799 66 A HN 0.382 nan 8.150 nan 0.000 0.458 67 G N -2.185 106.566 108.800 -0.083 0.000 2.428 67 G HA2 -0.131 3.830 3.960 0.001 0.000 0.199 67 G HA3 -0.131 3.830 3.960 0.001 0.000 0.199 67 G C 0.079 174.932 174.900 -0.079 0.000 1.005 67 G CA -0.148 44.916 45.100 -0.060 0.000 0.671 67 G HN 0.251 nan 8.290 nan 0.000 0.485 68 L N 2.366 123.532 121.223 -0.094 0.000 2.628 68 L HA 0.154 4.494 4.340 0.001 0.000 0.292 68 L C 1.972 178.772 176.870 -0.117 0.000 1.250 68 L CA 1.780 56.563 54.840 -0.096 0.000 0.892 68 L CB 0.619 42.626 42.059 -0.087 0.000 1.138 68 L HN 0.660 nan 8.230 nan 0.000 0.502 69 S N 1.359 116.997 115.700 -0.103 0.000 2.556 69 S HA 0.175 4.646 4.470 0.001 0.000 0.216 69 S C 0.250 174.754 174.600 -0.160 0.000 0.970 69 S CA -0.270 57.863 58.200 -0.112 0.000 0.912 69 S CB 0.555 63.717 63.200 -0.064 0.000 0.790 69 S HN 0.418 nan 8.310 nan 0.000 0.504 70 V N 1.293 121.117 119.914 -0.151 0.000 2.711 70 V HA 0.603 4.723 4.120 0.001 0.000 0.304 70 V C -2.110 173.916 176.094 -0.114 0.000 1.097 70 V CA -0.984 61.223 62.300 -0.155 0.000 0.906 70 V CB 1.795 33.576 31.823 -0.071 0.000 1.015 70 V HN 0.438 nan 8.190 nan 0.000 0.427 71 I N 5.057 125.554 120.570 -0.121 0.000 2.468 71 I HA 0.451 4.622 4.170 0.001 0.000 0.285 71 I C -0.131 176.053 176.117 0.111 0.000 1.039 71 I CA -0.508 60.805 61.300 0.021 0.000 1.074 71 I CB 2.102 40.162 38.000 0.101 0.000 1.228 71 I HN 0.628 nan 8.210 nan 0.000 0.436 72 E N 3.985 124.251 120.200 0.111 0.000 2.159 72 E HA 0.099 4.449 4.350 0.001 0.000 0.272 72 E C 0.439 177.133 176.600 0.156 0.000 1.138 72 E CA 0.063 56.547 56.400 0.140 0.000 0.915 72 E CB 0.830 30.616 29.700 0.143 0.000 1.028 72 E HN 0.605 nan 8.360 nan 0.000 0.423 73 T N 2.343 117.011 114.554 0.190 0.000 2.851 73 T HA -0.024 4.327 4.350 0.001 0.000 0.262 73 T C 0.744 175.516 174.700 0.120 0.000 1.043 73 T CA 1.114 63.315 62.100 0.168 0.000 1.140 73 T CB 0.207 69.190 68.868 0.191 0.000 0.872 73 T HN 0.525 nan 8.240 nan 0.000 0.446 74 T N -0.687 113.945 114.554 0.130 0.000 2.663 74 T HA 0.466 4.817 4.350 0.001 0.000 0.302 74 T C -2.055 172.701 174.700 0.093 0.000 1.523 74 T CA -0.427 61.719 62.100 0.076 0.000 1.011 74 T CB 1.123 69.997 68.868 0.010 0.000 1.841 74 T HN 0.026 nan 8.240 nan 0.000 0.462 75 S N 0.206 115.917 115.700 0.018 0.000 2.668 75 S HA 0.592 5.062 4.470 0.001 0.000 0.277 75 S C -1.576 172.923 174.600 -0.168 0.000 1.170 75 S CA -0.551 57.675 58.200 0.045 0.000 0.994 75 S CB 0.292 63.515 63.200 0.039 0.000 1.051 75 S HN 0.499 nan 8.310 nan 0.000 0.484 76 F N 4.326 124.164 119.950 -0.186 0.000 2.652 76 F HA 0.376 4.903 4.527 0.001 0.000 0.352 76 F C 0.449 176.056 175.800 -0.322 0.000 1.259 76 F CA -0.069 57.603 58.000 -0.547 0.000 1.249 76 F CB 0.644 39.467 39.000 -0.296 0.000 1.628 76 F HN 0.363 nan 8.300 nan 0.000 0.654 77 V N 1.764 121.532 119.914 -0.243 0.000 2.715 77 V HA 0.425 4.545 4.120 0.001 0.000 0.310 77 V C 0.073 176.169 176.094 0.003 0.000 1.054 77 V CA -0.754 61.557 62.300 0.018 0.000 0.928 77 V CB 2.094 33.998 31.823 0.135 0.000 1.007 77 V HN 0.405 nan 8.190 nan 0.000 0.437 78 S N 6.305 121.978 115.700 -0.046 0.000 2.626 78 S HA 0.120 4.591 4.470 0.001 0.000 0.303 78 S C -1.510 172.999 174.600 -0.153 0.000 1.256 78 S CA -0.040 58.020 58.200 -0.234 0.000 1.069 78 S CB 0.785 63.513 63.200 -0.785 0.000 0.807 78 S HN 0.751 nan 8.310 nan 0.000 0.500 79 P HA -0.101 nan 4.420 nan 0.000 0.219 79 P C 1.152 178.409 177.300 -0.071 0.000 1.146 79 P CA 0.915 63.994 63.100 -0.034 0.000 0.808 79 P CB 0.139 31.818 31.700 -0.034 0.000 0.779 80 K N -1.488 118.786 120.400 -0.210 0.000 2.152 80 K HA -0.144 4.176 4.320 0.001 0.000 0.206 80 K C 1.781 178.387 176.600 0.009 0.000 1.048 80 K CA 1.242 57.414 56.287 -0.191 0.000 0.933 80 K CB -0.831 31.433 32.500 -0.394 0.000 0.721 80 K HN 0.346 nan 8.250 nan 0.000 0.447 81 W N 0.346 121.675 121.300 0.048 0.000 2.720 81 W HA 0.133 4.793 4.660 0.001 0.000 0.301 81 W C 0.995 177.538 176.519 0.039 0.000 1.097 81 W CA -0.287 57.086 57.345 0.046 0.000 1.573 81 W CB -0.888 28.609 29.460 0.062 0.000 1.160 81 W HN -0.240 nan 8.180 nan 0.000 0.520 82 V N 5.264 125.345 119.914 0.280 0.000 2.259 82 V HA 0.292 4.413 4.120 0.001 0.000 0.267 82 V C -1.382 174.773 176.094 0.102 0.000 1.051 82 V CA -1.947 60.449 62.300 0.160 0.000 0.830 82 V CB 1.247 33.156 31.823 0.143 0.000 1.080 82 V HN -0.151 nan 8.190 nan 0.000 0.467 83 P HA -0.021 nan 4.420 nan 0.000 0.241 83 P C 0.614 177.926 177.300 0.020 0.000 1.191 83 P CA 0.576 63.699 63.100 0.037 0.000 0.771 83 P CB 0.531 32.248 31.700 0.028 0.000 0.929 84 Q N -0.991 118.825 119.800 0.026 0.000 2.378 84 Q HA 0.111 4.451 4.340 0.001 0.000 0.205 84 Q C 1.746 177.752 176.000 0.009 0.000 0.954 84 Q CA 1.085 56.895 55.803 0.012 0.000 0.901 84 Q CB -0.402 28.344 28.738 0.013 0.000 0.981 84 Q HN 0.249 nan 8.270 nan 0.000 0.483 85 M N -0.903 118.713 119.600 0.028 0.000 2.356 85 M HA 0.298 4.778 4.480 0.001 0.000 0.262 85 M C 1.320 177.651 176.300 0.052 0.000 1.097 85 M CA 0.291 55.614 55.300 0.038 0.000 0.991 85 M CB 0.020 32.656 32.600 0.060 0.000 1.450 85 M HN 0.274 nan 8.290 nan 0.000 0.495 86 G N 2.033 110.828 108.800 -0.008 0.000 2.499 86 G HA2 -0.222 3.739 3.960 0.001 0.000 0.221 86 G HA3 -0.222 3.739 3.960 0.001 0.000 0.221 86 G C 0.670 175.344 174.900 -0.376 0.000 1.109 86 G CA 1.057 46.088 45.100 -0.115 0.000 0.749 86 G HN 0.601 nan 8.290 nan 0.000 0.568 87 D N 0.024 120.263 120.400 -0.269 0.000 2.434 87 D HA 0.061 4.701 4.640 0.001 0.000 0.232 87 D C 1.439 177.544 176.300 -0.324 0.000 1.166 87 D CA -0.117 53.710 54.000 -0.289 0.000 0.830 87 D CB -0.877 39.838 40.800 -0.143 0.000 0.960 87 D HN 0.591 nan 8.370 nan 0.000 0.497 88 H N -1.447 117.455 119.070 -0.280 0.000 2.387 88 H HA -0.111 4.446 4.556 0.001 0.000 0.299 88 H C 1.455 176.488 175.328 -0.491 0.000 1.099 88 H CA 1.845 57.583 56.048 -0.517 0.000 1.315 88 H CB -1.022 28.172 29.762 -0.947 0.000 1.380 88 H HN 0.007 nan 8.280 nan 0.000 0.513 89 T N 1.339 115.694 114.554 -0.331 0.000 2.668 89 T HA -0.161 4.190 4.350 0.001 0.000 0.262 89 T C 1.822 176.539 174.700 0.028 0.000 1.045 89 T CA 1.571 63.702 62.100 0.051 0.000 1.152 89 T CB -0.177 68.743 68.868 0.088 0.000 0.864 89 T HN 0.710 nan 8.240 nan 0.000 0.419 90 E N 1.469 121.634 120.200 -0.057 0.000 2.265 90 E HA -0.065 4.286 4.350 0.001 0.000 0.196 90 E C 2.133 178.721 176.600 -0.020 0.000 0.996 90 E CA 0.748 57.130 56.400 -0.030 0.000 0.832 90 E CB -0.690 28.980 29.700 -0.050 0.000 0.756 90 E HN 0.364 nan 8.360 nan 0.000 0.491 91 V N 1.169 121.064 119.914 -0.032 0.000 2.591 91 V HA -0.158 3.962 4.120 0.001 0.000 0.249 91 V C 2.312 178.412 176.094 0.010 0.000 1.053 91 V CA 1.120 63.412 62.300 -0.014 0.000 1.068 91 V CB -0.423 31.388 31.823 -0.020 0.000 0.689 91 V HN 0.164 nan 8.190 nan 0.000 0.462 92 L N 0.242 121.501 121.223 0.060 0.000 2.156 92 L HA -0.033 4.308 4.340 0.001 0.000 0.208 92 L C 2.109 179.004 176.870 0.041 0.000 1.095 92 L CA 1.886 56.782 54.840 0.094 0.000 0.770 92 L CB -0.557 41.659 42.059 0.263 0.000 0.914 92 L HN 0.189 nan 8.230 nan 0.000 0.439 93 K N -1.191 119.237 120.400 0.046 0.000 2.426 93 K HA 0.168 4.489 4.320 0.001 0.000 0.193 93 K C 1.681 178.278 176.600 -0.005 0.000 1.028 93 K CA 0.595 56.894 56.287 0.020 0.000 1.047 93 K CB -0.020 32.499 32.500 0.032 0.000 0.821 93 K HN 0.448 nan 8.250 nan 0.000 0.513 94 G N 1.516 110.308 108.800 -0.013 0.000 2.796 94 G HA2 0.095 4.055 3.960 0.001 0.000 0.210 94 G HA3 0.095 4.055 3.960 0.001 0.000 0.210 94 G C 0.687 175.569 174.900 -0.030 0.000 1.146 94 G CA -0.291 44.799 45.100 -0.018 0.000 0.779 94 G HN 0.222 nan 8.290 nan 0.000 0.535 95 I N -1.507 119.026 120.570 -0.062 0.000 2.662 95 I HA 0.448 4.618 4.170 0.001 0.000 0.291 95 I C -0.454 175.605 176.117 -0.096 0.000 1.046 95 I CA -0.900 60.346 61.300 -0.091 0.000 1.361 95 I CB 0.943 38.830 38.000 -0.189 0.000 1.429 95 I HN -0.133 nan 8.210 nan 0.000 0.558 96 Q N 4.627 124.426 119.800 -0.002 0.000 2.296 96 Q HA 0.188 4.529 4.340 0.001 0.000 0.263 96 Q C -0.817 175.259 176.000 0.127 0.000 1.026 96 Q CA -0.488 55.355 55.803 0.067 0.000 0.912 96 Q CB 0.716 29.552 28.738 0.162 0.000 1.198 96 Q HN 0.372 nan 8.270 nan 0.000 0.407 97 K N 3.621 124.051 120.400 0.051 0.000 2.110 97 K HA 0.124 4.444 4.320 0.001 0.000 0.260 97 K C -0.520 176.294 176.600 0.357 0.000 1.126 97 K CA 0.030 56.431 56.287 0.190 0.000 1.005 97 K CB -0.325 32.249 32.500 0.123 0.000 1.336 97 K HN 0.371 nan 8.250 nan 0.000 0.369 98 F N 2.912 123.025 119.950 0.270 0.000 2.563 98 F HA 0.088 4.615 4.527 0.001 0.000 0.363 98 F C -1.361 174.518 175.800 0.133 0.000 1.123 98 F CA -1.988 56.113 58.000 0.168 0.000 1.307 98 F CB -0.323 38.772 39.000 0.159 0.000 1.115 98 F HN 0.289 nan 8.300 nan 0.000 0.592 99 P HA 0.189 nan 4.420 nan 0.000 0.266 99 P C 0.639 178.008 177.300 0.114 0.000 1.215 99 P CA 1.168 64.342 63.100 0.123 0.000 0.763 99 P CB 0.424 32.163 31.700 0.066 0.000 0.806 100 G N 3.332 112.177 108.800 0.075 0.000 2.299 100 G HA2 -0.247 3.713 3.960 0.001 0.000 0.237 100 G HA3 -0.247 3.713 3.960 0.001 0.000 0.237 100 G C 0.320 175.212 174.900 -0.015 0.000 1.027 100 G CA -0.385 44.734 45.100 0.032 0.000 0.619 100 G HN 0.488 nan 8.290 nan 0.000 0.513 101 I N 1.620 122.176 120.570 -0.023 0.000 2.634 101 I HA 0.233 4.404 4.170 0.001 0.000 0.284 101 I C 0.252 176.137 176.117 -0.387 0.000 1.124 101 I CA -0.241 60.929 61.300 -0.218 0.000 1.417 101 I CB 0.717 38.553 38.000 -0.274 0.000 1.396 101 I HN 0.154 nan 8.210 nan 0.000 0.571 102 N N 4.279 122.709 118.700 -0.450 0.000 2.405 102 N HA 0.388 5.128 4.740 0.001 0.000 0.299 102 N C -1.354 173.832 175.510 -0.540 0.000 1.075 102 N CA -0.374 52.469 53.050 -0.346 0.000 0.884 102 N CB 1.060 39.461 38.487 -0.143 0.000 1.194 102 N HN 0.318 nan 8.380 nan 0.000 0.491 103 Y N 0.967 121.297 120.300 0.050 0.000 2.562 103 Y HA 0.322 4.873 4.550 0.001 0.000 0.363 103 Y C -2.139 173.806 175.900 0.074 0.000 0.991 103 Y CA -2.078 56.059 58.100 0.062 0.000 1.121 103 Y CB 0.298 38.799 38.460 0.069 0.000 1.159 103 Y HN 0.391 nan 8.280 nan 0.000 0.651 104 P HA 0.125 nan 4.420 nan 0.000 0.269 104 P C -0.280 177.126 177.300 0.176 0.000 1.209 104 P CA 0.218 63.404 63.100 0.143 0.000 0.776 104 P CB 2.158 33.924 31.700 0.109 0.000 0.876 105 V N 0.443 120.464 119.914 0.179 0.000 3.001 105 V HA 0.536 4.657 4.120 0.001 0.000 0.314 105 V C -0.464 175.763 176.094 0.221 0.000 1.099 105 V CA -1.311 61.127 62.300 0.230 0.000 0.989 105 V CB 1.668 33.689 31.823 0.330 0.000 1.040 105 V HN 0.190 nan 8.190 nan 0.000 0.434 106 L N 2.948 124.312 121.223 0.235 0.000 2.350 106 L HA 0.734 5.074 4.340 0.001 0.000 0.275 106 L C 0.661 177.696 176.870 0.276 0.000 1.099 106 L CA 0.620 55.598 54.840 0.229 0.000 0.808 106 L CB 1.745 43.895 42.059 0.152 0.000 1.149 106 L HN 1.085 nan 8.230 nan 0.000 0.442 107 T N 0.054 114.789 114.554 0.302 0.000 3.103 107 T HA 0.317 4.668 4.350 0.001 0.000 0.352 107 T C -1.905 173.018 174.700 0.372 0.000 1.048 107 T CA -1.177 61.116 62.100 0.322 0.000 1.175 107 T CB 1.197 70.265 68.868 0.333 0.000 1.029 107 T HN 0.420 nan 8.240 nan 0.000 0.498 108 P HA -0.129 nan 4.420 nan 0.000 0.216 108 P C -0.008 177.511 177.300 0.366 0.000 1.150 108 P CA 1.234 64.613 63.100 0.464 0.000 0.837 108 P CB 0.037 32.027 31.700 0.483 0.000 0.786 109 N N -3.021 115.868 118.700 0.314 0.000 2.732 109 N HA 0.150 4.891 4.740 0.001 0.000 0.259 109 N C 0.381 176.033 175.510 0.238 0.000 1.402 109 N CA -0.880 52.322 53.050 0.253 0.000 0.829 109 N CB -0.024 38.599 38.487 0.226 0.000 1.495 109 N HN -0.311 nan 8.380 nan 0.000 0.511 110 L N 0.649 121.977 121.223 0.175 0.000 2.034 110 L HA -0.199 4.142 4.340 0.001 0.000 0.217 110 L C 1.696 178.693 176.870 0.211 0.000 1.077 110 L CA 2.076 57.011 54.840 0.159 0.000 0.769 110 L CB -0.754 41.358 42.059 0.089 0.000 0.890 110 L HN 0.719 nan 8.230 nan 0.000 0.435 111 K N -1.120 119.380 120.400 0.167 0.000 2.032 111 K HA -0.135 4.185 4.320 0.001 0.000 0.209 111 K C 2.006 178.699 176.600 0.155 0.000 1.048 111 K CA 1.388 57.761 56.287 0.143 0.000 0.927 111 K CB -0.823 31.745 32.500 0.114 0.000 0.712 111 K HN 0.566 nan 8.250 nan 0.000 0.441 112 G N 0.915 109.825 108.800 0.183 0.000 2.402 112 G HA2 -0.260 3.700 3.960 0.001 0.000 0.216 112 G HA3 -0.260 3.700 3.960 0.001 0.000 0.216 112 G C 1.357 176.326 174.900 0.116 0.000 1.162 112 G CA 0.356 45.565 45.100 0.182 0.000 0.777 112 G HN 0.271 nan 8.290 nan 0.000 0.539 113 F N 1.534 121.506 119.950 0.037 0.000 2.202 113 F HA -0.033 4.495 4.527 0.001 0.000 0.301 113 F C 2.422 178.181 175.800 -0.069 0.000 1.082 113 F CA 1.788 59.778 58.000 -0.017 0.000 1.313 113 F CB 0.078 39.102 39.000 0.041 0.000 1.024 113 F HN 0.189 nan 8.300 nan 0.000 0.495 114 E N 0.219 120.498 120.200 0.132 0.000 2.107 114 E HA -0.057 4.293 4.350 0.001 0.000 0.191 114 E C 2.256 178.792 176.600 -0.106 0.000 0.982 114 E CA 1.193 57.619 56.400 0.044 0.000 0.809 114 E CB -0.418 29.349 29.700 0.113 0.000 0.756 114 E HN 0.430 nan 8.360 nan 0.000 0.459 115 A N 0.358 123.116 122.820 -0.102 0.000 1.929 115 A HA 0.049 4.369 4.320 0.001 0.000 0.216 115 A C 2.296 179.560 177.584 -0.533 0.000 1.176 115 A CA 1.495 53.473 52.037 -0.099 0.000 0.628 115 A CB -0.600 18.522 19.000 0.205 0.000 0.816 115 A HN 0.298 nan 8.150 nan 0.000 0.444 116 A N -0.366 121.840 122.820 -1.023 0.000 1.873 116 A HA 0.035 4.356 4.320 0.001 0.000 0.215 116 A C 2.213 179.366 177.584 -0.718 0.000 1.186 116 A CA 1.673 52.838 52.037 -1.453 0.000 0.616 116 A CB -0.977 17.351 19.000 -1.119 0.000 0.823 116 A HN 0.331 nan 8.150 nan 0.000 0.442 117 V N 0.036 119.584 119.914 -0.611 0.000 2.231 117 V HA -0.298 3.822 4.120 0.001 0.000 0.248 117 V C 2.987 178.939 176.094 -0.237 0.000 1.054 117 V CA 2.168 64.218 62.300 -0.417 0.000 1.015 117 V CB -1.259 30.332 31.823 -0.386 0.000 0.638 117 V HN 0.605 nan 8.190 nan 0.000 0.444 118 A N -0.641 122.068 122.820 -0.184 0.000 2.225 118 A HA 0.120 4.440 4.320 0.001 0.000 0.215 118 A C 2.035 179.583 177.584 -0.060 0.000 1.164 118 A CA 1.568 53.552 52.037 -0.088 0.000 0.710 118 A CB -0.477 18.496 19.000 -0.045 0.000 0.780 118 A HN 0.638 nan 8.150 nan 0.000 0.473 119 A N -2.363 120.396 122.820 -0.102 0.000 2.348 119 A HA 0.469 4.790 4.320 0.001 0.000 0.224 119 A C 1.607 179.184 177.584 -0.011 0.000 1.227 119 A CA 1.025 53.059 52.037 -0.006 0.000 0.885 119 A CB -0.376 18.687 19.000 0.106 0.000 0.933 119 A HN 1.705 nan 8.150 nan 0.000 0.506 120 G N -1.618 107.143 108.800 -0.065 0.000 2.179 120 G HA2 0.125 4.085 3.960 0.001 0.000 0.220 120 G HA3 0.125 4.085 3.960 0.001 0.000 0.220 120 G C 0.518 175.393 174.900 -0.042 0.000 0.990 120 G CA 0.083 45.160 45.100 -0.038 0.000 0.646 120 G HN 1.571 nan 8.290 nan 0.000 0.517 121 A N 0.114 122.874 122.820 -0.100 0.000 2.531 121 A HA 0.584 4.905 4.320 0.001 0.000 0.236 121 A C 1.113 178.653 177.584 -0.074 0.000 1.062 121 A CA 1.298 53.288 52.037 -0.078 0.000 0.760 121 A CB 0.213 19.107 19.000 -0.178 0.000 0.995 121 A HN 0.470 nan 8.150 nan 0.000 0.501 122 K N 0.322 120.716 120.400 -0.009 0.000 2.438 122 K HA 0.202 4.523 4.320 0.001 0.000 0.206 122 K C -0.091 176.515 176.600 0.010 0.000 1.081 122 K CA 0.192 56.476 56.287 -0.005 0.000 1.053 122 K CB 0.942 33.452 32.500 0.017 0.000 0.908 122 K HN 0.816 nan 8.250 nan 0.000 0.556 123 E N 1.601 121.819 120.200 0.030 0.000 2.321 123 E HA 0.203 4.553 4.350 0.001 0.000 0.281 123 E C -1.598 175.058 176.600 0.092 0.000 0.910 123 E CA -0.688 55.754 56.400 0.070 0.000 0.770 123 E CB 2.188 31.933 29.700 0.074 0.000 1.225 123 E HN -0.024 nan 8.360 nan 0.000 0.417 124 V N 0.511 120.507 119.914 0.136 0.000 2.960 124 V HA 0.804 4.924 4.120 0.001 0.000 0.315 124 V C -0.873 175.320 176.094 0.164 0.000 1.087 124 V CA -0.640 61.754 62.300 0.156 0.000 0.982 124 V CB 1.799 33.750 31.823 0.214 0.000 1.039 124 V HN 0.385 nan 8.190 nan 0.000 0.437 125 V N 4.416 124.430 119.914 0.167 0.000 2.555 125 V HA 0.628 4.749 4.120 0.001 0.000 0.302 125 V C -0.052 176.158 176.094 0.193 0.000 1.038 125 V CA -0.403 61.979 62.300 0.136 0.000 0.887 125 V CB 1.503 33.420 31.823 0.156 0.000 0.991 125 V HN 1.015 nan 8.190 nan 0.000 0.434 126 I N 1.791 122.422 120.570 0.103 0.000 2.646 126 I HA 0.844 5.014 4.170 0.001 0.000 0.299 126 I C -1.136 175.051 176.117 0.115 0.000 1.036 126 I CA -0.738 60.616 61.300 0.090 0.000 1.074 126 I CB 2.241 40.131 38.000 -0.184 0.000 1.258 126 I HN 0.569 nan 8.210 nan 0.000 0.430 127 F N 2.285 122.199 119.950 -0.061 0.000 2.540 127 F HA 0.994 5.522 4.527 0.001 0.000 0.317 127 F C -0.143 175.805 175.800 0.247 0.000 1.104 127 F CA -0.903 57.127 58.000 0.051 0.000 0.913 127 F CB 1.222 40.239 39.000 0.029 0.000 1.170 127 F HN 0.750 nan 8.300 nan 0.000 0.450 128 G N 0.617 109.629 108.800 0.354 0.000 3.176 128 G HA2 0.886 4.847 3.960 0.001 0.000 0.272 128 G HA3 0.886 4.847 3.960 0.001 0.000 0.272 128 G C -2.014 173.077 174.900 0.319 0.000 1.349 128 G CA -0.718 44.669 45.100 0.479 0.000 0.953 128 G HN 1.248 nan 8.290 nan 0.000 0.559 129 A N -2.006 120.967 122.820 0.256 0.000 2.572 129 A HA 0.752 5.072 4.320 0.001 0.000 0.295 129 A C 0.171 177.816 177.584 0.102 0.000 1.072 129 A CA 0.254 52.344 52.037 0.090 0.000 0.691 129 A CB 1.406 20.400 19.000 -0.010 0.000 1.291 129 A HN 1.943 nan 8.150 nan 0.000 0.404 130 A N 0.428 123.277 122.820 0.048 0.000 2.370 130 A HA 0.543 4.864 4.320 0.001 0.000 0.238 130 A C 0.774 178.377 177.584 0.031 0.000 1.289 130 A CA 0.839 52.911 52.037 0.059 0.000 0.885 130 A CB -0.509 18.521 19.000 0.051 0.000 0.961 130 A HN 1.488 nan 8.150 nan 0.000 0.499 131 S N -0.596 115.124 115.700 0.033 0.000 2.519 131 S HA 0.386 4.857 4.470 0.001 0.000 0.309 131 S C 0.544 175.200 174.600 0.093 0.000 1.100 131 S CA -0.568 57.671 58.200 0.064 0.000 1.059 131 S CB 0.912 64.164 63.200 0.086 0.000 1.008 131 S HN 0.320 nan 8.310 nan 0.000 0.478 132 E N 3.416 123.649 120.200 0.055 0.000 2.016 132 E HA -0.073 4.278 4.350 0.001 0.000 0.190 132 E C 1.766 178.385 176.600 0.032 0.000 0.985 132 E CA 1.021 57.432 56.400 0.018 0.000 0.802 132 E CB -0.368 29.324 29.700 -0.013 0.000 0.762 132 E HN 0.643 nan 8.360 nan 0.000 0.448 133 L N 0.452 121.704 121.223 0.048 0.000 2.081 133 L HA -0.191 4.150 4.340 0.001 0.000 0.212 133 L C 2.338 179.196 176.870 -0.020 0.000 1.080 133 L CA 1.384 56.217 54.840 -0.013 0.000 0.754 133 L CB -0.776 41.297 42.059 0.023 0.000 0.893 133 L HN 0.088 nan 8.230 nan 0.000 0.433 134 F N -0.023 119.965 119.950 0.063 0.000 2.146 134 F HA -0.217 4.311 4.527 0.001 0.000 0.298 134 F C 2.415 178.217 175.800 0.003 0.000 1.096 134 F CA 1.909 59.974 58.000 0.109 0.000 1.275 134 F CB -0.456 38.595 39.000 0.086 0.000 1.008 134 F HN 0.039 nan 8.300 nan 0.000 0.480 135 T N 0.199 114.885 114.554 0.219 0.000 2.737 135 T HA -0.183 4.168 4.350 0.001 0.000 0.265 135 T C 1.915 176.576 174.700 -0.066 0.000 1.038 135 T CA 1.696 63.849 62.100 0.088 0.000 1.144 135 T CB -0.266 68.618 68.868 0.026 0.000 0.866 135 T HN 0.189 nan 8.240 nan 0.000 0.434 136 K N 1.036 121.378 120.400 -0.096 0.000 2.057 136 K HA -0.009 4.312 4.320 0.001 0.000 0.207 136 K C 2.201 178.694 176.600 -0.179 0.000 1.049 136 K CA 1.064 57.270 56.287 -0.135 0.000 0.931 136 K CB -0.050 32.374 32.500 -0.127 0.000 0.714 136 K HN 0.229 nan 8.250 nan 0.000 0.440 137 K N 0.236 120.486 120.400 -0.251 0.000 2.525 137 K HA -0.018 4.302 4.320 0.001 0.000 0.192 137 K C 0.564 177.014 176.600 -0.250 0.000 1.029 137 K CA 0.666 56.775 56.287 -0.296 0.000 1.029 137 K CB 0.140 32.346 32.500 -0.491 0.000 0.814 137 K HN 0.084 nan 8.250 nan 0.000 0.503 138 N N -0.179 118.381 118.700 -0.234 0.000 2.143 138 N HA 0.189 4.930 4.740 0.001 0.000 0.222 138 N C 0.064 175.501 175.510 -0.122 0.000 1.264 138 N CA 0.109 53.055 53.050 -0.174 0.000 0.897 138 N CB 0.969 39.333 38.487 -0.205 0.000 1.092 138 N HN 0.080 nan 8.380 nan 0.000 0.516 139 I N -4.745 115.744 120.570 -0.136 0.000 3.464 139 I HA 0.098 4.268 4.170 0.001 0.000 0.351 139 I C -0.326 175.711 176.117 -0.133 0.000 1.203 139 I CA -0.292 60.928 61.300 -0.133 0.000 0.945 139 I CB -0.815 37.111 38.000 -0.123 0.000 2.620 139 I HN -0.132 nan 8.210 nan 0.000 0.817 140 N N 1.407 120.028 118.700 -0.131 0.000 2.672 140 N HA -0.216 4.525 4.740 0.001 0.000 0.247 140 N C 0.461 175.899 175.510 -0.120 0.000 1.137 140 N CA 1.390 54.368 53.050 -0.119 0.000 0.825 140 N CB -0.757 37.668 38.487 -0.104 0.000 1.165 140 N HN 0.794 nan 8.380 nan 0.000 0.578 141 C N 0.151 119.369 119.300 -0.138 0.000 2.329 141 C HA 0.722 5.183 4.460 0.001 0.000 0.329 141 C C 1.177 176.064 174.990 -0.172 0.000 1.275 141 C CA -1.215 57.708 59.018 -0.159 0.000 1.726 141 C CB 0.960 28.583 27.740 -0.195 0.000 2.291 141 C HN 0.321 nan 8.230 nan 0.000 0.514 142 S N 2.445 118.044 115.700 -0.169 0.000 2.580 142 S HA 0.154 4.625 4.470 0.001 0.000 0.261 142 S C 0.966 175.410 174.600 -0.259 0.000 1.366 142 S CA -0.323 57.774 58.200 -0.173 0.000 0.996 142 S CB 0.119 63.227 63.200 -0.153 0.000 0.902 142 S HN 0.733 nan 8.310 nan 0.000 0.566 143 I N 0.380 120.792 120.570 -0.262 0.000 2.399 143 I HA -0.195 3.975 4.170 0.001 0.000 0.254 143 I C 2.708 178.318 176.117 -0.844 0.000 1.146 143 I CA 1.933 62.985 61.300 -0.413 0.000 1.412 143 I CB -0.362 37.479 38.000 -0.265 0.000 1.076 143 I HN 0.802 nan 8.210 nan 0.000 0.432 144 E N 1.004 120.836 120.200 -0.613 0.000 2.060 144 E HA -0.159 4.192 4.350 0.001 0.000 0.189 144 E C 1.969 178.273 176.600 -0.494 0.000 0.974 144 E CA 0.925 56.943 56.400 -0.637 0.000 0.808 144 E CB -0.021 29.535 29.700 -0.240 0.000 0.768 144 E HN 0.296 nan 8.360 nan 0.000 0.453 145 E N 0.056 120.049 120.200 -0.344 0.000 2.233 145 E HA -0.220 4.131 4.350 0.001 0.000 0.199 145 E C 1.893 178.286 176.600 -0.346 0.000 1.004 145 E CA 1.463 57.703 56.400 -0.267 0.000 0.819 145 E CB -0.158 29.413 29.700 -0.215 0.000 0.738 145 E HN 0.370 nan 8.360 nan 0.000 0.478 146 S N -0.247 115.146 115.700 -0.513 0.000 2.461 146 S HA -0.039 4.431 4.470 0.001 0.000 0.228 146 S C 1.749 175.855 174.600 -0.825 0.000 1.005 146 S CA 0.319 58.101 58.200 -0.697 0.000 0.942 146 S CB -0.499 62.308 63.200 -0.656 0.000 0.776 146 S HN 0.259 nan 8.310 nan 0.000 0.514 147 F N 2.060 121.733 119.950 -0.462 0.000 2.259 147 F HA -0.034 4.494 4.527 0.001 0.000 0.298 147 F C 2.962 178.641 175.800 -0.201 0.000 1.088 147 F CA 0.475 58.308 58.000 -0.279 0.000 1.358 147 F CB -0.272 38.634 39.000 -0.157 0.000 1.040 147 F HN 0.259 nan 8.300 nan 0.000 0.505 148 Q N 0.679 120.461 119.800 -0.030 0.000 2.002 148 Q HA -0.213 4.127 4.340 0.001 0.000 0.204 148 Q C 2.200 178.170 176.000 -0.050 0.000 0.988 148 Q CA 1.607 57.390 55.803 -0.033 0.000 0.843 148 Q CB -0.333 28.367 28.738 -0.063 0.000 0.908 148 Q HN 0.417 nan 8.270 nan 0.000 0.420 149 R N 0.139 120.549 120.500 -0.150 0.000 2.096 149 R HA -0.165 4.176 4.340 0.001 0.000 0.240 149 R C 2.207 178.532 176.300 0.043 0.000 1.139 149 R CA 1.859 57.891 56.100 -0.113 0.000 0.952 149 R CB -0.526 29.632 30.300 -0.237 0.000 0.854 149 R HN 0.276 nan 8.270 nan 0.000 0.436 150 F N 0.786 120.775 119.950 0.065 0.000 2.102 150 F HA -0.243 4.284 4.527 0.001 0.000 0.298 150 F C 2.572 178.388 175.800 0.026 0.000 1.105 150 F CA 0.625 58.675 58.000 0.083 0.000 1.239 150 F CB -0.378 38.714 39.000 0.154 0.000 0.991 150 F HN 0.179 nan 8.300 nan 0.000 0.474 151 D N 1.080 121.597 120.400 0.194 0.000 2.149 151 D HA -0.269 4.372 4.640 0.001 0.000 0.194 151 D C 2.230 178.544 176.300 0.024 0.000 1.001 151 D CA 1.552 55.599 54.000 0.079 0.000 0.849 151 D CB -0.045 40.780 40.800 0.042 0.000 0.939 151 D HN 0.278 nan 8.370 nan 0.000 0.449 152 A N 0.955 123.784 122.820 0.015 0.000 1.873 152 A HA -0.183 4.137 4.320 0.001 0.000 0.218 152 A C 2.547 180.061 177.584 -0.117 0.000 1.193 152 A CA 1.456 53.474 52.037 -0.033 0.000 0.629 152 A CB -0.839 18.152 19.000 -0.015 0.000 0.826 152 A HN 0.386 nan 8.150 nan 0.000 0.447 153 I N -0.732 119.765 120.570 -0.122 0.000 2.179 153 I HA -0.242 3.929 4.170 0.001 0.000 0.242 153 I C 2.372 178.270 176.117 -0.365 0.000 1.088 153 I CA 1.170 62.252 61.300 -0.363 0.000 1.357 153 I CB -0.286 37.625 38.000 -0.148 0.000 1.051 153 I HN 0.283 nan 8.210 nan 0.000 0.409 154 L N 0.257 121.412 121.223 -0.114 0.000 2.265 154 L HA -0.208 4.133 4.340 0.001 0.000 0.215 154 L C 2.370 179.197 176.870 -0.071 0.000 1.117 154 L CA 1.139 55.945 54.840 -0.056 0.000 0.782 154 L CB -0.256 41.815 42.059 0.020 0.000 0.914 154 L HN 0.131 nan 8.230 nan 0.000 0.441 155 K N -0.406 119.940 120.400 -0.091 0.000 2.098 155 K HA 0.039 4.360 4.320 0.001 0.000 0.203 155 K C 2.049 178.600 176.600 -0.082 0.000 1.051 155 K CA 1.116 57.364 56.287 -0.065 0.000 0.957 155 K CB -0.193 32.276 32.500 -0.050 0.000 0.738 155 K HN 0.198 nan 8.250 nan 0.000 0.447 156 A N 0.219 122.932 122.820 -0.178 0.000 2.014 156 A HA 0.045 4.365 4.320 0.001 0.000 0.218 156 A C 2.149 179.697 177.584 -0.060 0.000 1.163 156 A CA 1.603 53.541 52.037 -0.164 0.000 0.652 156 A CB -0.524 18.284 19.000 -0.320 0.000 0.808 156 A HN 0.290 nan 8.150 nan 0.000 0.449 157 A N -0.903 121.835 122.820 -0.138 0.000 1.975 157 A HA -0.056 4.264 4.320 0.001 0.000 0.215 157 A C 2.112 179.778 177.584 0.135 0.000 1.170 157 A CA 1.384 53.539 52.037 0.197 0.000 0.656 157 A CB -0.380 18.731 19.000 0.186 0.000 0.821 157 A HN 0.617 nan 8.150 nan 0.000 0.449 158 Q N 0.552 120.383 119.800 0.052 0.000 1.990 158 Q HA -0.169 4.172 4.340 0.001 0.000 0.200 158 Q C 2.301 178.328 176.000 0.044 0.000 0.980 158 Q CA 2.365 58.193 55.803 0.041 0.000 0.832 158 Q CB -0.226 28.521 28.738 0.014 0.000 0.897 158 Q HN 0.730 nan 8.270 nan 0.000 0.427 159 S N -0.174 115.549 115.700 0.039 0.000 2.419 159 S HA -0.104 4.367 4.470 0.001 0.000 0.235 159 S C 1.833 176.466 174.600 0.055 0.000 1.019 159 S CA 0.998 59.221 58.200 0.038 0.000 0.982 159 S CB -0.288 62.932 63.200 0.032 0.000 0.789 159 S HN 0.465 nan 8.310 nan 0.000 0.490 160 A N 1.368 124.242 122.820 0.091 0.000 2.178 160 A HA 0.268 4.589 4.320 0.001 0.000 0.211 160 A C 1.109 178.737 177.584 0.074 0.000 1.157 160 A CA 0.452 52.550 52.037 0.102 0.000 0.780 160 A CB -0.905 18.208 19.000 0.189 0.000 0.828 160 A HN 0.738 nan 8.150 nan 0.000 0.476 161 N N -1.410 117.330 118.700 0.067 0.000 2.776 161 N HA -0.136 4.605 4.740 0.001 0.000 0.250 161 N C -0.820 174.717 175.510 0.045 0.000 1.112 161 N CA 0.271 53.346 53.050 0.042 0.000 0.733 161 N CB -0.838 37.663 38.487 0.023 0.000 1.097 161 N HN 0.491 nan 8.380 nan 0.000 0.558 162 I N 1.044 121.666 120.570 0.087 0.000 2.392 162 I HA 0.205 4.376 4.170 0.001 0.000 0.295 162 I C 0.727 176.909 176.117 0.108 0.000 0.985 162 I CA -0.501 60.852 61.300 0.089 0.000 1.221 162 I CB 1.768 39.837 38.000 0.116 0.000 1.366 162 I HN -0.001 nan 8.210 nan 0.000 0.467 163 S N 4.152 119.892 115.700 0.066 0.000 2.593 163 S HA 0.426 4.896 4.470 0.001 0.000 0.269 163 S C -0.299 174.420 174.600 0.198 0.000 1.334 163 S CA -0.518 57.734 58.200 0.087 0.000 1.015 163 S CB 1.271 64.431 63.200 -0.067 0.000 0.912 163 S HN 0.348 nan 8.310 nan 0.000 0.541 164 V N 2.623 122.705 119.914 0.279 0.000 2.569 164 V HA 0.478 4.599 4.120 0.001 0.000 0.301 164 V C -0.122 176.056 176.094 0.141 0.000 1.044 164 V CA -0.827 61.602 62.300 0.214 0.000 0.874 164 V CB 1.624 33.534 31.823 0.145 0.000 1.002 164 V HN 0.795 nan 8.190 nan 0.000 0.424 165 R N 2.520 123.035 120.500 0.025 0.000 2.540 165 R HA 0.771 5.111 4.340 0.001 0.000 0.287 165 R C 0.147 176.257 176.300 -0.316 0.000 0.980 165 R CA -0.113 55.834 56.100 -0.254 0.000 0.966 165 R CB 1.780 31.951 30.300 -0.215 0.000 1.106 165 R HN 0.911 nan 8.270 nan 0.000 0.480 166 G N 1.657 110.152 108.800 -0.508 0.000 2.454 166 G HA2 0.440 4.401 3.960 0.001 0.000 0.329 166 G HA3 0.440 4.401 3.960 0.001 0.000 0.329 166 G C -1.850 172.669 174.900 -0.634 0.000 1.177 166 G CA -0.335 44.320 45.100 -0.741 0.000 0.951 166 G HN 0.456 nan 8.290 nan 0.000 0.485 167 Y N 0.040 120.000 120.300 -0.566 0.000 2.391 167 Y HA 0.490 5.040 4.550 0.001 0.000 0.341 167 Y C -0.292 175.490 175.900 -0.197 0.000 0.965 167 Y CA -0.673 57.252 58.100 -0.291 0.000 1.067 167 Y CB 2.808 41.200 38.460 -0.114 0.000 1.199 167 Y HN 0.316 nan 8.280 nan 0.000 0.450 168 V N 4.338 124.310 119.914 0.098 0.000 2.327 168 V HA 0.275 4.396 4.120 0.001 0.000 0.272 168 V C -0.283 175.855 176.094 0.074 0.000 1.019 168 V CA -0.881 61.508 62.300 0.149 0.000 0.814 168 V CB 0.754 32.678 31.823 0.168 0.000 1.040 168 V HN 0.835 nan 8.190 nan 0.000 0.440 169 S N 1.664 117.367 115.700 0.004 0.000 2.624 169 S HA 0.327 4.798 4.470 0.001 0.000 0.263 169 S C 0.817 175.284 174.600 -0.222 0.000 1.287 169 S CA 0.099 58.207 58.200 -0.153 0.000 0.990 169 S CB 0.985 63.993 63.200 -0.320 0.000 0.950 169 S HN 1.081 nan 8.310 nan 0.000 0.561 170 C N -0.735 118.400 119.300 -0.276 0.000 4.417 170 C HA -0.153 4.307 4.460 0.001 0.000 0.284 170 C C 2.008 176.932 174.990 -0.109 0.000 1.379 170 C CA 0.229 59.107 59.018 -0.234 0.000 1.918 170 C CB -3.002 24.559 27.740 -0.298 0.000 1.280 170 C HN 1.093 nan 8.230 nan 0.000 0.783 171 A N -0.593 122.187 122.820 -0.066 0.000 1.972 171 A HA 0.065 4.385 4.320 0.001 0.000 0.219 171 A C 1.606 179.175 177.584 -0.025 0.000 1.169 171 A CA 1.877 53.900 52.037 -0.023 0.000 0.635 171 A CB -0.160 18.842 19.000 0.004 0.000 0.810 171 A HN 0.772 nan 8.150 nan 0.000 0.446 172 L N -1.602 119.598 121.223 -0.038 0.000 2.857 172 L HA 0.444 4.785 4.340 0.001 0.000 0.249 172 L C 0.716 177.553 176.870 -0.055 0.000 1.172 172 L CA 0.237 55.054 54.840 -0.038 0.000 0.980 172 L CB -0.067 41.974 42.059 -0.030 0.000 1.299 172 L HN 0.492 nan 8.230 nan 0.000 0.535 173 G N -0.442 108.318 108.800 -0.066 0.000 2.337 173 G HA2 0.105 4.066 3.960 0.001 0.000 0.310 173 G HA3 0.105 4.066 3.960 0.001 0.000 0.310 173 G C -1.943 172.899 174.900 -0.097 0.000 1.534 173 G CA -0.553 44.504 45.100 -0.072 0.000 0.982 173 G HN -0.064 nan 8.290 nan 0.000 0.672 174 C N 2.518 121.768 119.300 -0.083 0.000 2.507 174 C HA 0.889 5.349 4.460 0.001 0.000 0.319 174 C C -1.205 173.705 174.990 -0.133 0.000 1.208 174 C CA -1.666 57.289 59.018 -0.104 0.000 1.619 174 C CB 1.781 29.511 27.740 -0.017 0.000 2.230 174 C HN 0.656 nan 8.230 nan 0.000 0.492 175 P HA -0.007 nan 4.420 nan 0.000 0.237 175 P C 0.294 177.363 177.300 -0.385 0.000 1.178 175 P CA 1.401 64.293 63.100 -0.347 0.000 0.766 175 P CB 0.075 31.504 31.700 -0.453 0.000 0.876 176 Y N 0.383 120.715 120.300 0.053 0.000 2.439 176 Y HA 0.184 4.735 4.550 0.001 0.000 0.281 176 Y C 2.629 178.544 175.900 0.026 0.000 1.145 176 Y CA 0.035 58.160 58.100 0.040 0.000 1.252 176 Y CB -0.497 37.985 38.460 0.036 0.000 1.271 176 Y HN -0.176 nan 8.280 nan 0.000 0.516 177 E N 0.523 120.833 120.200 0.182 0.000 2.274 177 E HA 0.123 4.473 4.350 0.001 0.000 0.194 177 E C 1.263 177.891 176.600 0.047 0.000 0.996 177 E CA 0.659 57.117 56.400 0.097 0.000 0.840 177 E CB -0.040 29.709 29.700 0.081 0.000 0.772 177 E HN 0.575 nan 8.360 nan 0.000 0.491 178 G N 1.758 110.572 108.800 0.023 0.000 2.554 178 G HA2 -0.307 3.653 3.960 0.001 0.000 0.253 178 G HA3 -0.307 3.653 3.960 0.001 0.000 0.253 178 G C -0.416 174.473 174.900 -0.018 0.000 1.172 178 G CA -0.207 44.890 45.100 -0.006 0.000 0.950 178 G HN 0.145 nan 8.290 nan 0.000 0.557 179 K N 0.685 121.075 120.400 -0.016 0.000 2.436 179 K HA 0.402 4.723 4.320 0.001 0.000 0.275 179 K C 0.005 176.599 176.600 -0.010 0.000 0.999 179 K CA 0.184 56.460 56.287 -0.019 0.000 0.980 179 K CB 0.478 32.969 32.500 -0.016 0.000 0.919 179 K HN 0.326 nan 8.250 nan 0.000 0.484 180 I N 1.714 122.275 120.570 -0.014 0.000 2.465 180 I HA 0.050 4.220 4.170 0.001 0.000 0.291 180 I C 0.434 176.549 176.117 -0.003 0.000 1.014 180 I CA -0.452 60.845 61.300 -0.006 0.000 1.093 180 I CB 1.624 39.617 38.000 -0.013 0.000 1.267 180 I HN 0.569 nan 8.210 nan 0.000 0.431 181 S N 7.503 123.205 115.700 0.003 0.000 2.537 181 S HA 0.151 4.621 4.470 0.001 0.000 0.286 181 S C -1.437 173.167 174.600 0.007 0.000 1.299 181 S CA -0.604 57.599 58.200 0.004 0.000 1.067 181 S CB 0.788 63.992 63.200 0.007 0.000 0.864 181 S HN 0.386 nan 8.310 nan 0.000 0.494 182 P HA -0.089 nan 4.420 nan 0.000 0.215 182 P C 1.491 178.799 177.300 0.012 0.000 1.153 182 P CA 1.709 64.813 63.100 0.006 0.000 0.853 182 P CB -0.099 31.602 31.700 0.002 0.000 0.788 183 A N -0.225 122.602 122.820 0.012 0.000 1.915 183 A HA -0.325 3.996 4.320 0.001 0.000 0.220 183 A C 2.282 179.881 177.584 0.026 0.000 1.198 183 A CA 2.662 54.709 52.037 0.016 0.000 0.647 183 A CB -1.333 17.675 19.000 0.014 0.000 0.825 183 A HN 0.080 nan 8.150 nan 0.000 0.456 184 K N -0.433 119.983 120.400 0.027 0.000 2.026 184 K HA -0.053 4.267 4.320 0.001 0.000 0.208 184 K C 1.741 178.373 176.600 0.054 0.000 1.048 184 K CA 1.690 58.000 56.287 0.039 0.000 0.929 184 K CB -0.755 31.764 32.500 0.032 0.000 0.713 184 K HN 0.204 nan 8.250 nan 0.000 0.439 185 V N 0.991 120.932 119.914 0.045 0.000 2.380 185 V HA -0.305 3.815 4.120 0.001 0.000 0.251 185 V C 2.323 178.456 176.094 0.065 0.000 1.063 185 V CA 2.121 64.454 62.300 0.056 0.000 1.055 185 V CB -0.991 30.852 31.823 0.033 0.000 0.657 185 V HN 0.480 nan 8.190 nan 0.000 0.455 186 A N -0.330 122.517 122.820 0.045 0.000 1.897 186 A HA -0.233 4.087 4.320 0.001 0.000 0.215 186 A C 2.321 179.937 177.584 0.055 0.000 1.181 186 A CA 1.689 53.750 52.037 0.040 0.000 0.620 186 A CB -0.500 18.513 19.000 0.022 0.000 0.821 186 A HN 0.641 nan 8.150 nan 0.000 0.443 187 E N 0.516 120.751 120.200 0.058 0.000 2.070 187 E HA -0.197 4.154 4.350 0.001 0.000 0.197 187 E C 1.948 178.600 176.600 0.086 0.000 1.004 187 E CA 2.451 58.890 56.400 0.065 0.000 0.805 187 E CB -0.324 29.416 29.700 0.068 0.000 0.744 187 E HN 0.539 nan 8.360 nan 0.000 0.451 188 V N -1.123 118.869 119.914 0.130 0.000 2.548 188 V HA -0.122 3.998 4.120 0.001 0.000 0.249 188 V C 2.162 178.357 176.094 0.168 0.000 1.055 188 V CA 1.960 64.370 62.300 0.182 0.000 1.065 188 V CB -0.859 31.117 31.823 0.256 0.000 0.681 188 V HN 0.171 nan 8.190 nan 0.000 0.462 189 T N 0.319 114.987 114.554 0.190 0.000 2.812 189 T HA -0.085 4.266 4.350 0.001 0.000 0.264 189 T C 1.836 176.641 174.700 0.174 0.000 1.042 189 T CA 1.873 64.109 62.100 0.226 0.000 1.140 189 T CB -0.236 68.700 68.868 0.113 0.000 0.870 189 T HN 0.520 nan 8.240 nan 0.000 0.445 190 K N 1.688 122.147 120.400 0.099 0.000 2.026 190 K HA -0.073 4.248 4.320 0.001 0.000 0.208 190 K C 2.179 178.815 176.600 0.059 0.000 1.048 190 K CA 1.417 57.763 56.287 0.097 0.000 0.929 190 K CB -0.221 32.314 32.500 0.058 0.000 0.713 190 K HN 0.006 nan 8.250 nan 0.000 0.439 191 K N -0.330 120.032 120.400 -0.064 0.000 2.103 191 K HA -0.066 4.255 4.320 0.001 0.000 0.207 191 K C 1.820 178.236 176.600 -0.305 0.000 1.048 191 K CA 1.631 57.743 56.287 -0.291 0.000 0.930 191 K CB -0.438 31.687 32.500 -0.625 0.000 0.716 191 K HN 0.250 nan 8.250 nan 0.000 0.444 192 F N -1.352 118.494 119.950 -0.172 0.000 2.128 192 F HA -0.160 4.368 4.527 0.001 0.000 0.295 192 F C 2.137 177.916 175.800 -0.035 0.000 1.100 192 F CA 1.117 59.047 58.000 -0.117 0.000 1.260 192 F CB -0.276 38.687 39.000 -0.061 0.000 1.009 192 F HN 0.086 nan 8.300 nan 0.000 0.476 193 Y N 0.700 121.061 120.300 0.102 0.000 2.145 193 Y HA -0.311 4.240 4.550 0.001 0.000 0.286 193 Y C 2.746 178.654 175.900 0.013 0.000 1.145 193 Y CA 1.675 59.793 58.100 0.030 0.000 1.148 193 Y CB -0.391 38.075 38.460 0.011 0.000 0.981 193 Y HN 0.068 nan 8.280 nan 0.000 0.507 194 S N -0.207 115.475 115.700 -0.031 0.000 2.447 194 S HA -0.245 4.225 4.470 0.001 0.000 0.233 194 S C 1.959 176.486 174.600 -0.122 0.000 1.006 194 S CA 1.231 59.358 58.200 -0.121 0.000 0.957 194 S CB -0.590 62.587 63.200 -0.039 0.000 0.773 194 S HN 0.673 nan 8.310 nan 0.000 0.507 195 M N 0.697 120.241 119.600 -0.093 0.000 2.506 195 M HA 0.217 4.697 4.480 0.001 0.000 0.260 195 M C 1.464 177.736 176.300 -0.045 0.000 1.104 195 M CA 1.239 56.493 55.300 -0.077 0.000 1.112 195 M CB 0.056 32.596 32.600 -0.101 0.000 1.401 195 M HN 0.622 nan 8.290 nan 0.000 0.473 196 G N -0.909 107.855 108.800 -0.061 0.000 3.345 196 G HA2 -0.147 3.814 3.960 0.001 0.000 0.199 196 G HA3 -0.147 3.814 3.960 0.001 0.000 0.199 196 G C -0.077 174.821 174.900 -0.003 0.000 1.057 196 G CA -0.213 44.863 45.100 -0.040 0.000 0.865 196 G HN 0.377 nan 8.290 nan 0.000 0.449 197 C N 2.871 122.188 119.300 0.030 0.000 2.523 197 C HA 0.319 4.780 4.460 0.001 0.000 0.406 197 C C 1.849 176.854 174.990 0.026 0.000 1.449 197 C CA 0.853 59.876 59.018 0.007 0.000 1.588 197 C CB -1.555 26.145 27.740 -0.068 0.000 2.514 197 C HN 0.601 nan 8.230 nan 0.000 0.606 198 Y N 0.569 120.886 120.300 0.029 0.000 2.561 198 Y HA 0.233 4.784 4.550 0.001 0.000 0.291 198 Y C 0.671 176.651 175.900 0.133 0.000 1.141 198 Y CA 0.492 58.640 58.100 0.080 0.000 1.303 198 Y CB -0.149 38.332 38.460 0.035 0.000 1.015 198 Y HN 0.759 nan 8.280 nan 0.000 0.547 199 E N 0.355 120.117 120.200 -0.729 0.000 2.363 199 E HA 0.520 4.870 4.350 0.001 0.000 0.281 199 E C -2.132 174.184 176.600 -0.473 0.000 0.953 199 E CA -0.886 55.157 56.400 -0.595 0.000 0.778 199 E CB 1.578 30.740 29.700 -0.897 0.000 1.220 199 E HN 0.147 nan 8.360 nan 0.000 0.431 200 I N 2.175 122.554 120.570 -0.319 0.000 2.509 200 I HA 0.272 4.442 4.170 0.001 0.000 0.293 200 I C -0.278 175.671 176.117 -0.281 0.000 1.020 200 I CA -0.457 60.646 61.300 -0.329 0.000 1.088 200 I CB 2.112 39.979 38.000 -0.221 0.000 1.267 200 I HN 0.334 nan 8.210 nan 0.000 0.430 201 S N 6.399 121.893 115.700 -0.344 0.000 2.410 201 S HA 0.565 5.036 4.470 0.001 0.000 0.304 201 S C -0.403 174.144 174.600 -0.088 0.000 1.095 201 S CA -0.588 57.461 58.200 -0.252 0.000 1.089 201 S CB -0.016 62.887 63.200 -0.494 0.000 0.968 201 S HN 0.436 nan 8.310 nan 0.000 0.480 202 L N 5.172 126.380 121.223 -0.025 0.000 2.325 202 L HA 0.462 4.803 4.340 0.001 0.000 0.284 202 L C 1.006 177.930 176.870 0.090 0.000 1.089 202 L CA -0.474 54.381 54.840 0.024 0.000 0.836 202 L CB 0.490 42.554 42.059 0.009 0.000 1.184 202 L HN 0.674 nan 8.230 nan 0.000 0.444 203 G N 1.154 110.021 108.800 0.111 0.000 2.416 203 G HA2 0.297 4.257 3.960 0.001 0.000 0.329 203 G HA3 0.297 4.257 3.960 0.001 0.000 0.329 203 G C -0.946 174.002 174.900 0.079 0.000 1.173 203 G CA -0.312 44.897 45.100 0.182 0.000 0.929 203 G HN 0.530 nan 8.290 nan 0.000 0.475 204 D N 1.764 122.223 120.400 0.098 0.000 2.639 204 D HA 0.187 4.827 4.640 0.001 0.000 0.233 204 D C 1.760 178.031 176.300 -0.047 0.000 1.161 204 D CA -0.354 53.658 54.000 0.021 0.000 1.003 204 D CB 0.110 40.938 40.800 0.047 0.000 1.034 204 D HN 0.180 nan 8.370 nan 0.000 0.514 205 T N 1.621 116.082 114.554 -0.156 0.000 2.649 205 T HA -0.230 4.121 4.350 0.001 0.000 0.268 205 T C 1.738 176.276 174.700 -0.269 0.000 1.036 205 T CA 1.786 63.683 62.100 -0.340 0.000 1.157 205 T CB -0.190 68.503 68.868 -0.291 0.000 0.861 205 T HN 0.685 nan 8.240 nan 0.000 0.445 206 I N -1.420 119.098 120.570 -0.086 0.000 3.883 206 I HA 0.504 4.675 4.170 0.001 0.000 0.326 206 I C 1.389 177.598 176.117 0.155 0.000 1.283 206 I CA 0.080 61.413 61.300 0.054 0.000 1.161 206 I CB -0.622 37.405 38.000 0.046 0.000 1.012 206 I HN 0.291 nan 8.210 nan 0.000 0.421 207 G N 2.647 111.518 108.800 0.118 0.000 2.283 207 G HA2 -0.288 3.673 3.960 0.001 0.000 0.280 207 G HA3 -0.288 3.673 3.960 0.001 0.000 0.280 207 G C 0.747 175.695 174.900 0.081 0.000 1.029 207 G CA 0.688 45.893 45.100 0.175 0.000 0.840 207 G HN 0.815 nan 8.290 nan 0.000 0.505 208 V N -2.356 117.496 119.914 -0.103 0.000 3.608 208 V HA 0.582 4.703 4.120 0.001 0.000 0.269 208 V C 1.532 177.493 176.094 -0.222 0.000 1.245 208 V CA 0.932 63.016 62.300 -0.360 0.000 1.138 208 V CB -0.178 31.441 31.823 -0.341 0.000 0.841 208 V HN 1.034 nan 8.190 nan 0.000 0.451 209 G N 1.358 110.095 108.800 -0.105 0.000 2.606 209 G HA2 0.494 4.455 3.960 0.001 0.000 0.252 209 G HA3 0.494 4.455 3.960 0.001 0.000 0.252 209 G C -0.021 174.849 174.900 -0.051 0.000 1.206 209 G CA 0.603 45.662 45.100 -0.069 0.000 0.861 209 G HN 0.756 nan 8.290 nan 0.000 0.561 210 T N -1.355 113.176 114.554 -0.039 0.000 2.906 210 T HA 0.587 4.937 4.350 0.001 0.000 0.295 210 T C -1.739 172.953 174.700 -0.013 0.000 1.075 210 T CA -1.582 60.505 62.100 -0.022 0.000 1.005 210 T CB 2.552 71.403 68.868 -0.027 0.000 1.136 210 T HN 0.242 nan 8.240 nan 0.000 0.498 211 P HA -0.219 nan 4.420 nan 0.000 0.219 211 P C 1.727 179.023 177.300 -0.006 0.000 1.153 211 P CA 1.999 65.098 63.100 -0.003 0.000 0.865 211 P CB -0.583 31.117 31.700 0.001 0.000 0.788 212 G N 0.176 108.971 108.800 -0.009 0.000 2.418 212 G HA2 -0.219 3.741 3.960 0.001 0.000 0.217 212 G HA3 -0.219 3.741 3.960 0.001 0.000 0.217 212 G C 1.556 176.450 174.900 -0.011 0.000 1.158 212 G CA 0.550 45.644 45.100 -0.009 0.000 0.771 212 G HN 0.169 nan 8.290 nan 0.000 0.545 213 I N 0.441 121.002 120.570 -0.015 0.000 2.252 213 I HA -0.075 4.096 4.170 0.001 0.000 0.245 213 I C 2.605 178.715 176.117 -0.011 0.000 1.102 213 I CA 1.087 62.377 61.300 -0.016 0.000 1.385 213 I CB -0.956 37.030 38.000 -0.025 0.000 1.064 213 I HN 0.205 nan 8.210 nan 0.000 0.414 214 M N 1.457 121.052 119.600 -0.009 0.000 2.073 214 M HA -0.250 4.231 4.480 0.001 0.000 0.258 214 M C 2.238 178.535 176.300 -0.005 0.000 1.070 214 M CA 1.945 57.242 55.300 -0.004 0.000 1.103 214 M CB -0.704 31.896 32.600 -0.000 0.000 1.321 214 M HN 0.040 nan 8.290 nan 0.000 0.405 215 K N -0.221 120.176 120.400 -0.006 0.000 1.987 215 K HA -0.220 4.100 4.320 0.001 0.000 0.216 215 K C 1.710 178.306 176.600 -0.007 0.000 1.051 215 K CA 2.200 58.483 56.287 -0.006 0.000 0.942 215 K CB -0.413 32.083 32.500 -0.005 0.000 0.722 215 K HN 0.418 nan 8.250 nan 0.000 0.444 216 D N 0.404 120.800 120.400 -0.007 0.000 2.133 216 D HA -0.232 4.408 4.640 0.001 0.000 0.195 216 D C 1.852 178.148 176.300 -0.006 0.000 0.997 216 D CA 1.148 55.144 54.000 -0.006 0.000 0.840 216 D CB -0.168 40.628 40.800 -0.007 0.000 0.947 216 D HN 0.305 nan 8.370 nan 0.000 0.452 217 M N 0.670 120.266 119.600 -0.006 0.000 2.067 217 M HA -0.125 4.355 4.480 0.001 0.000 0.260 217 M C 2.201 178.497 176.300 -0.005 0.000 1.069 217 M CA 1.148 56.445 55.300 -0.004 0.000 1.117 217 M CB -0.584 32.014 32.600 -0.003 0.000 1.334 217 M HN -0.001 nan 8.290 nan 0.000 0.407 218 L N -0.384 120.835 121.223 -0.008 0.000 2.083 218 L HA -0.211 4.129 4.340 0.001 0.000 0.209 218 L C 2.452 179.313 176.870 -0.015 0.000 1.083 218 L CA 1.203 56.035 54.840 -0.013 0.000 0.752 218 L CB -0.751 41.300 42.059 -0.013 0.000 0.899 218 L HN 0.335 nan 8.230 nan 0.000 0.433 219 S N -0.156 115.537 115.700 -0.011 0.000 2.368 219 S HA -0.181 4.290 4.470 0.001 0.000 0.225 219 S C 2.171 176.765 174.600 -0.011 0.000 1.030 219 S CA 1.286 59.479 58.200 -0.011 0.000 0.999 219 S CB -0.212 62.983 63.200 -0.008 0.000 0.844 219 S HN 0.518 nan 8.310 nan 0.000 0.459 220 A N 1.062 123.877 122.820 -0.007 0.000 1.877 220 A HA -0.055 4.266 4.320 0.001 0.000 0.216 220 A C 2.344 179.923 177.584 -0.008 0.000 1.186 220 A CA 1.615 53.650 52.037 -0.004 0.000 0.620 220 A CB -0.998 18.003 19.000 0.001 0.000 0.822 220 A HN 0.339 nan 8.150 nan 0.000 0.443 221 V N -0.126 119.781 119.914 -0.011 0.000 2.332 221 V HA -0.336 3.785 4.120 0.001 0.000 0.248 221 V C 2.618 178.688 176.094 -0.040 0.000 1.055 221 V CA 2.361 64.649 62.300 -0.021 0.000 1.038 221 V CB -0.770 31.039 31.823 -0.024 0.000 0.651 221 V HN 0.585 nan 8.190 nan 0.000 0.450 222 M N -0.644 118.932 119.600 -0.040 0.000 2.346 222 M HA -0.198 4.282 4.480 0.001 0.000 0.263 222 M C 2.212 178.487 176.300 -0.041 0.000 1.064 222 M CA 1.435 56.705 55.300 -0.049 0.000 1.083 222 M CB -0.375 32.202 32.600 -0.038 0.000 1.399 222 M HN 0.340 nan 8.290 nan 0.000 0.435 223 Q N 0.016 119.800 119.800 -0.027 0.000 2.167 223 Q HA -0.097 4.244 4.340 0.001 0.000 0.202 223 Q C 1.469 177.460 176.000 -0.016 0.000 0.970 223 Q CA 1.111 56.904 55.803 -0.017 0.000 0.855 223 Q CB -0.064 28.669 28.738 -0.008 0.000 0.911 223 Q HN 0.527 nan 8.270 nan 0.000 0.438 224 E N -0.416 119.772 120.200 -0.021 0.000 2.465 224 E HA 0.162 4.512 4.350 0.001 0.000 0.209 224 E C -0.175 176.401 176.600 -0.039 0.000 0.951 224 E CA 0.040 56.433 56.400 -0.011 0.000 0.997 224 E CB 1.410 31.115 29.700 0.008 0.000 1.025 224 E HN -0.037 nan 8.360 nan 0.000 0.500 225 V N 3.953 123.802 119.914 -0.109 0.000 2.588 225 V HA 0.275 4.395 4.120 0.001 0.000 0.304 225 V C -2.461 173.467 176.094 -0.277 0.000 1.042 225 V CA -2.036 60.098 62.300 -0.276 0.000 0.877 225 V CB 2.267 33.897 31.823 -0.323 0.000 0.996 225 V HN -0.043 nan 8.190 nan 0.000 0.425 226 P HA 0.038 nan 4.420 nan 0.000 0.266 226 P C 0.845 178.031 177.300 -0.190 0.000 1.215 226 P CA -0.118 62.862 63.100 -0.199 0.000 0.763 226 P CB 1.199 32.819 31.700 -0.133 0.000 0.806 227 L N 5.552 126.708 121.223 -0.113 0.000 2.040 227 L HA -0.320 4.020 4.340 0.001 0.000 0.228 227 L C 2.455 179.278 176.870 -0.078 0.000 1.092 227 L CA 2.771 57.559 54.840 -0.086 0.000 0.805 227 L CB -1.816 40.212 42.059 -0.051 0.000 0.905 227 L HN 0.516 nan 8.230 nan 0.000 0.443 228 A N -1.201 121.589 122.820 -0.051 0.000 2.093 228 A HA -0.137 4.184 4.320 0.001 0.000 0.222 228 A C 2.177 179.746 177.584 -0.026 0.000 1.162 228 A CA 1.942 53.966 52.037 -0.021 0.000 0.655 228 A CB -1.044 17.963 19.000 0.011 0.000 0.805 228 A HN 0.678 nan 8.150 nan 0.000 0.461 229 A N -1.655 121.115 122.820 -0.084 0.000 2.275 229 A HA 0.499 4.820 4.320 0.001 0.000 0.212 229 A C 0.281 177.772 177.584 -0.154 0.000 1.201 229 A CA -0.026 51.948 52.037 -0.106 0.000 0.843 229 A CB -0.117 18.768 19.000 -0.192 0.000 0.873 229 A HN 0.289 nan 8.150 nan 0.000 0.492 230 L N -0.079 121.067 121.223 -0.129 0.000 2.325 230 L HA 0.746 5.086 4.340 0.001 0.000 0.279 230 L C 0.321 177.136 176.870 -0.092 0.000 1.054 230 L CA -0.554 54.215 54.840 -0.118 0.000 0.804 230 L CB 1.110 43.110 42.059 -0.099 0.000 1.200 230 L HN 0.223 nan 8.230 nan 0.000 0.436 231 A N 2.659 125.421 122.820 -0.097 0.000 2.515 231 A HA 0.869 5.190 4.320 0.001 0.000 0.296 231 A C -1.417 176.147 177.584 -0.034 0.000 1.094 231 A CA -0.538 51.455 52.037 -0.073 0.000 0.718 231 A CB 1.866 20.796 19.000 -0.117 0.000 1.307 231 A HN 0.359 nan 8.150 nan 0.000 0.408 232 V N 0.941 120.859 119.914 0.007 0.000 2.604 232 V HA 0.506 4.626 4.120 0.001 0.000 0.305 232 V C -1.041 175.127 176.094 0.123 0.000 1.043 232 V CA -0.311 62.020 62.300 0.051 0.000 0.888 232 V CB 1.837 33.677 31.823 0.027 0.000 0.995 232 V HN 0.998 nan 8.190 nan 0.000 0.429 233 H N 3.459 122.567 119.070 0.062 0.000 2.761 233 H HA 0.519 5.076 4.556 0.001 0.000 0.263 233 H C -0.925 174.508 175.328 0.176 0.000 1.292 233 H CA -0.288 55.843 56.048 0.138 0.000 1.540 233 H CB 0.583 30.482 29.762 0.228 0.000 1.569 233 H HN 0.711 nan 8.280 nan 0.000 0.510 234 C N 3.988 123.315 119.300 0.045 0.000 2.329 234 C HA 0.363 4.824 4.460 0.001 0.000 0.329 234 C C 0.138 175.193 174.990 0.108 0.000 1.275 234 C CA -0.706 58.371 59.018 0.098 0.000 1.726 234 C CB 0.197 27.968 27.740 0.052 0.000 2.291 234 C HN 0.809 nan 8.230 nan 0.000 0.514 235 H N 0.868 119.927 119.070 -0.019 0.000 2.473 235 H HA 0.113 4.670 4.556 0.001 0.000 0.327 235 H C -0.381 174.965 175.328 0.030 0.000 1.105 235 H CA -0.075 55.969 56.048 -0.006 0.000 1.280 235 H CB 1.571 31.357 29.762 0.039 0.000 1.450 235 H HN 0.651 nan 8.280 nan 0.000 0.492 236 D N 1.731 122.165 120.400 0.057 0.000 2.538 236 D HA 0.017 4.657 4.640 0.001 0.000 0.234 236 D C 0.987 177.330 176.300 0.072 0.000 1.191 236 D CA 0.047 54.080 54.000 0.056 0.000 0.828 236 D CB 0.142 40.939 40.800 -0.004 0.000 0.981 236 D HN 0.497 nan 8.370 nan 0.000 0.490 237 T N -0.552 114.084 114.554 0.138 0.000 2.778 237 T HA -0.217 4.134 4.350 0.001 0.000 0.269 237 T C 0.826 175.446 174.700 -0.133 0.000 1.050 237 T CA 1.325 63.455 62.100 0.050 0.000 1.137 237 T CB -0.191 68.779 68.868 0.170 0.000 0.860 237 T HN 0.429 nan 8.240 nan 0.000 0.468 238 Y N -0.460 119.854 120.300 0.023 0.000 2.612 238 Y HA 0.451 5.001 4.550 0.001 0.000 0.250 238 Y C 1.571 177.476 175.900 0.008 0.000 1.175 238 Y CA -0.415 57.694 58.100 0.014 0.000 1.205 238 Y CB 0.717 39.185 38.460 0.014 0.000 1.201 238 Y HN 0.237 nan 8.280 nan 0.000 0.532 239 G N 0.652 109.521 108.800 0.115 0.000 2.149 239 G HA2 -0.240 3.720 3.960 0.001 0.000 0.235 239 G HA3 -0.240 3.720 3.960 0.001 0.000 0.235 239 G C 0.688 175.631 174.900 0.071 0.000 1.018 239 G CA 0.292 45.432 45.100 0.067 0.000 0.728 239 G HN 0.327 nan 8.290 nan 0.000 0.508 240 Q N -1.106 118.747 119.800 0.089 0.000 2.246 240 Q HA 0.447 4.788 4.340 0.001 0.000 0.222 240 Q C 2.600 178.627 176.000 0.045 0.000 0.851 240 Q CA 0.896 56.736 55.803 0.062 0.000 0.945 240 Q CB 0.175 28.949 28.738 0.061 0.000 1.122 240 Q HN 0.806 nan 8.270 nan 0.000 0.508 241 A N 1.524 124.372 122.820 0.047 0.000 1.873 241 A HA -0.219 4.102 4.320 0.001 0.000 0.218 241 A C 2.075 179.668 177.584 0.016 0.000 1.193 241 A CA 1.645 53.700 52.037 0.030 0.000 0.629 241 A CB -0.692 18.316 19.000 0.012 0.000 0.826 241 A HN 0.306 nan 8.150 nan 0.000 0.447 242 L N -0.495 120.736 121.223 0.013 0.000 2.017 242 L HA -0.059 4.282 4.340 0.001 0.000 0.208 242 L C 2.816 179.696 176.870 0.016 0.000 1.073 242 L CA 2.233 57.081 54.840 0.013 0.000 0.745 242 L CB -0.892 41.177 42.059 0.017 0.000 0.894 242 L HN 0.385 nan 8.230 nan 0.000 0.432 243 A N -0.633 122.197 122.820 0.018 0.000 1.908 243 A HA -0.270 4.050 4.320 0.001 0.000 0.218 243 A C 2.102 179.694 177.584 0.013 0.000 1.181 243 A CA 2.245 54.292 52.037 0.016 0.000 0.627 243 A CB -1.004 18.006 19.000 0.017 0.000 0.818 243 A HN 0.697 nan 8.150 nan 0.000 0.445 244 N N -1.103 117.606 118.700 0.015 0.000 2.188 244 N HA -0.097 4.644 4.740 0.001 0.000 0.184 244 N C 1.612 177.128 175.510 0.011 0.000 1.018 244 N CA 1.493 54.550 53.050 0.012 0.000 0.858 244 N CB -0.207 38.290 38.487 0.017 0.000 0.989 244 N HN 0.430 nan 8.380 nan 0.000 0.426 245 T N 1.815 116.376 114.554 0.011 0.000 2.777 245 T HA -0.059 4.292 4.350 0.001 0.000 0.266 245 T C 1.847 176.550 174.700 0.005 0.000 1.040 245 T CA 0.463 62.568 62.100 0.008 0.000 1.141 245 T CB -0.193 68.678 68.868 0.005 0.000 0.868 245 T HN 0.178 nan 8.240 nan 0.000 0.444 246 L N 0.539 121.767 121.223 0.007 0.000 2.042 246 L HA -0.140 4.200 4.340 0.001 0.000 0.210 246 L C 2.485 179.357 176.870 0.003 0.000 1.076 246 L CA 1.883 56.726 54.840 0.006 0.000 0.749 246 L CB -0.475 41.589 42.059 0.009 0.000 0.893 246 L HN 0.345 nan 8.230 nan 0.000 0.432 247 M N -0.053 119.549 119.600 0.004 0.000 2.108 247 M HA -0.158 4.323 4.480 0.001 0.000 0.261 247 M C 2.203 178.503 176.300 -0.001 0.000 1.066 247 M CA 2.112 57.413 55.300 0.001 0.000 1.107 247 M CB -0.511 32.090 32.600 0.001 0.000 1.356 247 M HN 0.261 nan 8.290 nan 0.000 0.406 248 A N 0.196 123.015 122.820 -0.000 0.000 1.865 248 A HA -0.151 4.170 4.320 0.001 0.000 0.217 248 A C 2.162 179.743 177.584 -0.006 0.000 1.191 248 A CA 2.028 54.063 52.037 -0.003 0.000 0.623 248 A CB -1.276 17.724 19.000 -0.001 0.000 0.826 248 A HN 0.594 nan 8.150 nan 0.000 0.444 249 L N -0.860 120.361 121.223 -0.004 0.000 2.081 249 L HA -0.294 4.047 4.340 0.001 0.000 0.212 249 L C 2.815 179.682 176.870 -0.005 0.000 1.080 249 L CA 1.739 56.577 54.840 -0.005 0.000 0.754 249 L CB -0.600 41.457 42.059 -0.003 0.000 0.893 249 L HN 0.510 nan 8.230 nan 0.000 0.433 250 Q N -1.102 118.695 119.800 -0.004 0.000 2.297 250 Q HA -0.093 4.247 4.340 0.001 0.000 0.204 250 Q C 2.187 178.184 176.000 -0.005 0.000 0.962 250 Q CA 0.903 56.704 55.803 -0.004 0.000 0.879 250 Q CB 0.074 28.811 28.738 -0.002 0.000 0.947 250 Q HN 0.473 nan 8.270 nan 0.000 0.462 251 M N -1.812 117.784 119.600 -0.007 0.000 2.506 251 M HA 0.079 4.560 4.480 0.001 0.000 0.260 251 M C 1.236 177.529 176.300 -0.012 0.000 1.104 251 M CA 1.225 56.519 55.300 -0.010 0.000 1.112 251 M CB 0.467 33.060 32.600 -0.011 0.000 1.401 251 M HN 0.435 nan 8.290 nan 0.000 0.473 252 G N -0.169 108.625 108.800 -0.011 0.000 2.255 252 G HA2 -0.163 3.798 3.960 0.001 0.000 0.196 252 G HA3 -0.163 3.798 3.960 0.001 0.000 0.196 252 G C 0.139 175.030 174.900 -0.015 0.000 0.998 252 G CA -0.168 44.925 45.100 -0.013 0.000 0.656 252 G HN 0.250 nan 8.290 nan 0.000 0.490 253 V N 2.201 122.104 119.914 -0.018 0.000 2.694 253 V HA 0.376 4.497 4.120 0.001 0.000 0.306 253 V C 1.545 177.630 176.094 -0.015 0.000 1.054 253 V CA 1.494 63.781 62.300 -0.021 0.000 1.161 253 V CB 1.463 33.274 31.823 -0.021 0.000 0.916 253 V HN 1.006 nan 8.190 nan 0.000 0.490 254 S N 2.124 117.814 115.700 -0.015 0.000 2.730 254 S HA 0.333 4.804 4.470 0.001 0.000 0.244 254 S C -0.168 174.426 174.600 -0.010 0.000 1.022 254 S CA 0.080 58.275 58.200 -0.008 0.000 1.014 254 S CB 0.769 63.968 63.200 -0.001 0.000 0.963 254 S HN 0.987 nan 8.310 nan 0.000 0.540 255 V N 0.284 120.188 119.914 -0.016 0.000 2.668 255 V HA 0.896 5.017 4.120 0.001 0.000 0.304 255 V C -0.992 175.092 176.094 -0.017 0.000 1.071 255 V CA -0.427 61.862 62.300 -0.018 0.000 0.894 255 V CB 1.687 33.498 31.823 -0.020 0.000 1.008 255 V HN 0.576 nan 8.190 nan 0.000 0.425 256 V N 3.654 123.561 119.914 -0.011 0.000 2.789 256 V HA 0.769 4.889 4.120 0.001 0.000 0.311 256 V C -0.974 175.126 176.094 0.009 0.000 1.073 256 V CA -0.363 61.938 62.300 0.001 0.000 0.921 256 V CB 2.154 33.974 31.823 -0.003 0.000 1.009 256 V HN 0.954 nan 8.190 nan 0.000 0.426 257 D N 3.534 123.959 120.400 0.041 0.000 2.283 257 D HA 0.783 5.424 4.640 0.001 0.000 0.248 257 D C -0.043 176.238 176.300 -0.032 0.000 1.072 257 D CA 0.409 54.447 54.000 0.064 0.000 0.929 257 D CB 1.673 42.651 40.800 0.298 0.000 1.182 257 D HN 1.185 nan 8.370 nan 0.000 0.433 258 S N -0.832 114.851 115.700 -0.029 0.000 2.565 258 S HA 0.491 4.961 4.470 0.001 0.000 0.274 258 S C -0.958 173.615 174.600 -0.045 0.000 1.144 258 S CA -0.993 57.162 58.200 -0.075 0.000 0.849 258 S CB 1.345 64.512 63.200 -0.055 0.000 1.103 258 S HN 0.158 nan 8.310 nan 0.000 0.455 259 S N 0.926 116.582 115.700 -0.073 0.000 2.565 259 S HA 0.603 5.073 4.470 0.001 0.000 0.290 259 S C 1.421 176.000 174.600 -0.035 0.000 1.150 259 S CA -0.527 57.646 58.200 -0.045 0.000 1.058 259 S CB 1.085 64.241 63.200 -0.073 0.000 1.032 259 S HN 0.792 nan 8.310 nan 0.000 0.510 260 V N 3.314 123.220 119.914 -0.014 0.000 2.262 260 V HA -0.156 3.964 4.120 0.001 0.000 0.232 260 V C 2.133 178.217 176.094 -0.018 0.000 1.009 260 V CA 1.998 64.293 62.300 -0.007 0.000 0.995 260 V CB -1.269 30.561 31.823 0.011 0.000 0.646 260 V HN 0.983 nan 8.190 nan 0.000 0.472 261 A N 0.063 122.872 122.820 -0.018 0.000 2.268 261 A HA 0.435 4.756 4.320 0.001 0.000 0.221 261 A C 1.724 179.284 177.584 -0.040 0.000 1.287 261 A CA 0.874 52.895 52.037 -0.026 0.000 0.902 261 A CB -1.205 17.780 19.000 -0.026 0.000 0.877 261 A HN 1.851 nan 8.150 nan 0.000 0.487 262 G N -1.078 107.692 108.800 -0.050 0.000 2.143 262 G HA2 -0.230 3.731 3.960 0.001 0.000 0.248 262 G HA3 -0.230 3.731 3.960 0.001 0.000 0.248 262 G C 0.181 175.038 174.900 -0.071 0.000 0.991 262 G CA 0.231 45.290 45.100 -0.069 0.000 0.689 262 G HN 0.491 nan 8.290 nan 0.000 0.522 263 L N -0.300 120.888 121.223 -0.057 0.000 2.483 263 L HA 0.456 4.797 4.340 0.001 0.000 0.277 263 L C 1.518 178.352 176.870 -0.059 0.000 1.248 263 L CA 1.323 56.134 54.840 -0.048 0.000 0.825 263 L CB 0.288 42.327 42.059 -0.033 0.000 1.096 263 L HN 1.211 nan 8.230 nan 0.000 0.512 264 G N 0.039 108.816 108.800 -0.038 0.000 2.297 264 G HA2 0.403 4.363 3.960 0.001 0.000 0.209 264 G HA3 0.403 4.363 3.960 0.001 0.000 0.209 264 G C -0.443 174.456 174.900 -0.002 0.000 1.267 264 G CA -0.202 44.883 45.100 -0.025 0.000 1.127 264 G HN 1.383 nan 8.290 nan 0.000 0.498 265 G N -2.429 106.399 108.800 0.047 0.000 2.321 265 G HA2 0.516 4.477 3.960 0.001 0.000 0.339 265 G HA3 0.516 4.477 3.960 0.001 0.000 0.339 265 G C -0.787 174.213 174.900 0.168 0.000 1.518 265 G CA 0.589 45.742 45.100 0.087 0.000 0.994 265 G HN 2.157 nan 8.290 nan 0.000 0.668 266 C N 1.833 121.234 119.300 0.169 0.000 2.417 266 C HA 0.778 5.238 4.460 0.001 0.000 0.324 266 C C -0.725 174.301 174.990 0.060 0.000 1.240 266 C CA -1.453 57.664 59.018 0.166 0.000 1.632 266 C CB 1.373 29.239 27.740 0.210 0.000 2.241 266 C HN 0.622 nan 8.230 nan 0.000 0.499 267 P HA -0.032 nan 4.420 nan 0.000 0.221 267 P C 0.064 177.169 177.300 -0.325 0.000 1.150 267 P CA 1.341 64.286 63.100 -0.259 0.000 0.800 267 P CB 0.002 31.432 31.700 -0.450 0.000 0.787 268 Y N -1.230 119.105 120.300 0.059 0.000 2.471 268 Y HA 0.428 4.978 4.550 0.001 0.000 0.286 268 Y C 0.959 176.873 175.900 0.023 0.000 1.188 268 Y CA -0.517 57.600 58.100 0.029 0.000 1.286 268 Y CB -0.421 38.044 38.460 0.008 0.000 1.072 268 Y HN -0.151 nan 8.280 nan 0.000 0.517 269 A N -0.005 122.891 122.820 0.127 0.000 2.386 269 A HA 0.463 4.784 4.320 0.001 0.000 0.311 269 A C -0.204 177.402 177.584 0.037 0.000 1.068 269 A CA -0.894 51.205 52.037 0.103 0.000 0.743 269 A CB 1.080 20.158 19.000 0.131 0.000 1.258 269 A HN 0.253 nan 8.150 nan 0.000 0.429 270 Q N 0.361 120.170 119.800 0.015 0.000 3.159 270 Q HA 0.081 4.421 4.340 0.001 0.000 0.197 270 Q C 1.588 177.569 176.000 -0.032 0.000 1.171 270 Q CA 0.544 56.339 55.803 -0.013 0.000 1.232 270 Q CB 0.192 28.916 28.738 -0.023 0.000 1.363 270 Q HN 1.005 nan 8.270 nan 0.000 0.699 271 G N -0.213 108.565 108.800 -0.036 0.000 2.621 271 G HA2 -0.118 3.843 3.960 0.001 0.000 0.215 271 G HA3 -0.118 3.843 3.960 0.001 0.000 0.215 271 G C 0.654 175.523 174.900 -0.053 0.000 1.127 271 G CA 0.737 45.814 45.100 -0.039 0.000 0.747 271 G HN 0.631 nan 8.290 nan 0.000 0.561 272 A N 0.474 123.245 122.820 -0.080 0.000 2.291 272 A HA 0.539 4.859 4.320 0.001 0.000 0.268 272 A C 1.484 179.031 177.584 -0.062 0.000 1.579 272 A CA 0.693 52.669 52.037 -0.101 0.000 0.854 272 A CB -0.487 18.398 19.000 -0.191 0.000 1.370 272 A HN 0.849 nan 8.150 nan 0.000 0.576 273 S N -2.453 113.211 115.700 -0.060 0.000 2.694 273 S HA 0.687 5.157 4.470 0.001 0.000 0.278 273 S C 0.686 175.286 174.600 0.001 0.000 1.152 273 S CA -0.203 57.976 58.200 -0.035 0.000 1.010 273 S CB 1.061 64.233 63.200 -0.046 0.000 1.104 273 S HN 1.292 nan 8.310 nan 0.000 0.547 274 G N 0.158 108.939 108.800 -0.031 0.000 2.694 274 G HA2 0.305 4.266 3.960 0.001 0.000 0.212 274 G HA3 0.305 4.266 3.960 0.001 0.000 0.212 274 G C -0.260 174.438 174.900 -0.336 0.000 2.030 274 G CA -0.569 44.499 45.100 -0.054 0.000 0.731 274 G HN 0.647 nan 8.290 nan 0.000 0.795 275 N N 0.525 118.938 118.700 -0.479 0.000 2.467 275 N HA 0.242 4.982 4.740 0.001 0.000 0.262 275 N C -0.388 174.956 175.510 -0.278 0.000 1.234 275 N CA -0.469 52.238 53.050 -0.573 0.000 0.952 275 N CB 2.011 40.227 38.487 -0.451 0.000 1.158 275 N HN 0.212 nan 8.380 nan 0.000 0.463 276 L N 1.190 122.272 121.223 -0.236 0.000 2.485 276 L HA 0.145 4.486 4.340 0.001 0.000 0.275 276 L C 0.087 176.896 176.870 -0.102 0.000 1.207 276 L CA -0.081 54.684 54.840 -0.125 0.000 0.855 276 L CB 0.178 42.178 42.059 -0.098 0.000 1.114 276 L HN 0.608 nan 8.230 nan 0.000 0.485 277 A N 3.585 126.364 122.820 -0.067 0.000 2.343 277 A HA 0.350 4.670 4.320 0.001 0.000 0.305 277 A C 1.256 178.820 177.584 -0.033 0.000 1.308 277 A CA 0.157 52.163 52.037 -0.051 0.000 0.949 277 A CB -0.318 18.655 19.000 -0.044 0.000 1.148 277 A HN 0.983 nan 8.150 nan 0.000 0.545 278 T N 2.283 116.818 114.554 -0.031 0.000 2.649 278 T HA -0.237 4.113 4.350 0.001 0.000 0.268 278 T C 1.540 176.240 174.700 0.000 0.000 1.036 278 T CA 2.522 64.612 62.100 -0.017 0.000 1.157 278 T CB -0.242 68.617 68.868 -0.016 0.000 0.861 278 T HN 0.823 nan 8.240 nan 0.000 0.445 279 E N 1.016 121.217 120.200 0.002 0.000 2.160 279 E HA -0.112 4.238 4.350 0.001 0.000 0.195 279 E C 1.974 178.600 176.600 0.043 0.000 0.991 279 E CA 1.199 57.611 56.400 0.020 0.000 0.810 279 E CB -0.232 29.471 29.700 0.006 0.000 0.742 279 E HN 0.467 nan 8.360 nan 0.000 0.466 280 D N -0.434 119.976 120.400 0.018 0.000 2.234 280 D HA -0.060 4.580 4.640 0.001 0.000 0.205 280 D C 1.723 178.070 176.300 0.079 0.000 0.962 280 D CA 0.309 54.328 54.000 0.031 0.000 0.855 280 D CB -0.045 40.748 40.800 -0.012 0.000 0.951 280 D HN 0.102 nan 8.370 nan 0.000 0.500 281 L N 0.820 122.069 121.223 0.044 0.000 2.044 281 L HA -0.076 4.264 4.340 0.001 0.000 0.205 281 L C 2.171 179.066 176.870 0.042 0.000 1.075 281 L CA 1.152 56.013 54.840 0.035 0.000 0.747 281 L CB -0.551 41.510 42.059 0.003 0.000 0.903 281 L HN 0.042 nan 8.230 nan 0.000 0.435 282 V N -2.334 117.603 119.914 0.039 0.000 2.759 282 V HA -0.252 3.868 4.120 0.001 0.000 0.256 282 V C 2.349 178.466 176.094 0.038 0.000 1.080 282 V CA 1.690 64.001 62.300 0.019 0.000 1.101 282 V CB -1.677 30.150 31.823 0.007 0.000 0.698 282 V HN 0.593 nan 8.190 nan 0.000 0.477 283 Y N 0.733 121.021 120.300 -0.020 0.000 2.133 283 Y HA -0.163 4.387 4.550 0.000 0.000 0.287 283 Y C 2.661 178.554 175.900 -0.011 0.000 1.134 283 Y CA 2.625 60.717 58.100 -0.014 0.000 1.133 283 Y CB -0.159 38.294 38.460 -0.012 0.000 0.987 283 Y HN 0.237 nan 8.280 nan 0.000 0.502 284 M N -0.473 119.190 119.600 0.106 0.000 2.086 284 M HA -0.234 4.247 4.480 0.001 0.000 0.261 284 M C 1.993 178.261 176.300 -0.054 0.000 1.067 284 M CA 1.936 57.252 55.300 0.027 0.000 1.116 284 M CB -0.362 32.277 32.600 0.066 0.000 1.348 284 M HN 0.414 nan 8.290 nan 0.000 0.407 285 L N -0.176 121.024 121.223 -0.037 0.000 2.079 285 L HA -0.249 4.092 4.340 0.001 0.000 0.210 285 L C 2.237 179.063 176.870 -0.074 0.000 1.081 285 L CA 1.602 56.414 54.840 -0.047 0.000 0.752 285 L CB -0.867 41.168 42.059 -0.040 0.000 0.896 285 L HN 0.409 nan 8.230 nan 0.000 0.433 286 E N -0.038 120.091 120.200 -0.118 0.000 2.072 286 E HA -0.128 4.223 4.350 0.001 0.000 0.190 286 E C 2.275 178.779 176.600 -0.160 0.000 0.982 286 E CA 0.886 57.206 56.400 -0.134 0.000 0.803 286 E CB -0.274 29.329 29.700 -0.162 0.000 0.755 286 E HN 0.541 nan 8.360 nan 0.000 0.453 287 G N 1.003 109.660 108.800 -0.240 0.000 2.450 287 G HA2 -0.220 3.741 3.960 0.001 0.000 0.220 287 G HA3 -0.220 3.741 3.960 0.001 0.000 0.220 287 G C 1.350 176.190 174.900 -0.101 0.000 1.130 287 G CA 0.417 45.399 45.100 -0.197 0.000 0.760 287 G HN 0.084 nan 8.290 nan 0.000 0.557 288 L N 0.816 121.991 121.223 -0.080 0.000 2.599 288 L HA 0.294 4.634 4.340 0.001 0.000 0.230 288 L C 2.068 178.918 176.870 -0.033 0.000 1.141 288 L CA 0.529 55.343 54.840 -0.043 0.000 0.877 288 L CB -0.568 41.472 42.059 -0.031 0.000 1.009 288 L HN 0.378 nan 8.230 nan 0.000 0.447 289 G N 0.381 109.156 108.800 -0.041 0.000 2.249 289 G HA2 -0.302 3.659 3.960 0.001 0.000 0.273 289 G HA3 -0.302 3.659 3.960 0.001 0.000 0.273 289 G C 0.357 175.259 174.900 0.002 0.000 1.036 289 G CA 0.313 45.401 45.100 -0.019 0.000 0.824 289 G HN 0.339 nan 8.290 nan 0.000 0.504 290 I N 0.385 120.954 120.570 -0.002 0.000 2.336 290 I HA 0.270 4.441 4.170 0.001 0.000 0.292 290 I C 0.845 176.985 176.117 0.039 0.000 0.991 290 I CA -1.207 60.105 61.300 0.020 0.000 1.227 290 I CB 1.034 39.033 38.000 -0.000 0.000 1.366 290 I HN 0.269 nan 8.210 nan 0.000 0.466 291 H N 4.873 123.931 119.070 -0.019 0.000 2.848 291 H HA 0.088 4.645 4.556 0.001 0.000 0.341 291 H C 0.790 176.109 175.328 -0.015 0.000 1.060 291 H CA 0.685 56.724 56.048 -0.017 0.000 1.444 291 H CB 0.974 30.729 29.762 -0.013 0.000 1.446 291 H HN 0.729 nan 8.280 nan 0.000 0.583 292 T N 0.027 114.178 114.554 -0.671 0.000 2.992 292 T HA 0.204 4.555 4.350 0.001 0.000 0.255 292 T C 1.609 175.968 174.700 -0.568 0.000 0.938 292 T CA 0.349 62.157 62.100 -0.486 0.000 0.895 292 T CB -0.247 68.490 68.868 -0.219 0.000 1.221 292 T HN 0.925 nan 8.240 nan 0.000 0.512 293 G N 1.355 109.743 108.800 -0.685 0.000 2.168 293 G HA2 -0.233 3.728 3.960 0.001 0.000 0.263 293 G HA3 -0.233 3.728 3.960 0.001 0.000 0.263 293 G C 0.090 174.927 174.900 -0.104 0.000 0.977 293 G CA 0.271 45.225 45.100 -0.243 0.000 0.659 293 G HN 0.826 nan 8.290 nan 0.000 0.533 294 V N 0.939 120.782 119.914 -0.119 0.000 2.567 294 V HA 0.497 4.617 4.120 0.001 0.000 0.289 294 V C 0.449 176.523 176.094 -0.033 0.000 1.049 294 V CA -0.888 61.373 62.300 -0.066 0.000 0.969 294 V CB 1.813 33.596 31.823 -0.066 0.000 0.995 294 V HN 0.369 nan 8.190 nan 0.000 0.471 295 N N 3.344 122.034 118.700 -0.017 0.000 2.462 295 N HA 0.125 4.866 4.740 0.001 0.000 0.242 295 N C 0.541 176.053 175.510 0.004 0.000 1.010 295 N CA -0.456 52.594 53.050 -0.000 0.000 0.939 295 N CB 1.313 39.804 38.487 0.007 0.000 1.127 295 N HN 0.584 nan 8.380 nan 0.000 0.509 296 L N 4.562 125.793 121.223 0.013 0.000 2.012 296 L HA -0.205 4.135 4.340 0.001 0.000 0.210 296 L C 2.174 179.060 176.870 0.027 0.000 1.073 296 L CA 1.927 56.783 54.840 0.027 0.000 0.748 296 L CB -0.632 41.457 42.059 0.050 0.000 0.891 296 L HN 0.616 nan 8.230 nan 0.000 0.431 297 Q N 0.030 119.846 119.800 0.027 0.000 2.030 297 Q HA -0.243 4.098 4.340 0.001 0.000 0.204 297 Q C 2.058 178.069 176.000 0.019 0.000 0.986 297 Q CA 1.788 57.606 55.803 0.024 0.000 0.843 297 Q CB -0.918 27.834 28.738 0.023 0.000 0.904 297 Q HN 0.534 nan 8.270 nan 0.000 0.420 298 K N 0.538 120.947 120.400 0.014 0.000 2.280 298 K HA 0.002 4.322 4.320 0.001 0.000 0.202 298 K C 2.165 178.769 176.600 0.007 0.000 1.047 298 K CA 0.474 56.766 56.287 0.009 0.000 0.942 298 K CB -0.091 32.411 32.500 0.004 0.000 0.739 298 K HN 0.209 nan 8.250 nan 0.000 0.457 299 L N 0.790 122.019 121.223 0.008 0.000 2.068 299 L HA -0.110 4.230 4.340 0.001 0.000 0.204 299 L C 2.140 179.023 176.870 0.021 0.000 1.076 299 L CA 0.947 55.793 54.840 0.009 0.000 0.753 299 L CB -0.167 41.895 42.059 0.005 0.000 0.910 299 L HN 0.153 nan 8.230 nan 0.000 0.439 300 L N -0.054 121.183 121.223 0.022 0.000 2.127 300 L HA -0.268 4.073 4.340 0.001 0.000 0.211 300 L C 2.443 179.334 176.870 0.036 0.000 1.089 300 L CA 1.384 56.239 54.840 0.024 0.000 0.757 300 L CB -0.420 41.651 42.059 0.021 0.000 0.899 300 L HN 0.316 nan 8.230 nan 0.000 0.434 301 E N -0.176 120.046 120.200 0.037 0.000 2.077 301 E HA -0.242 4.109 4.350 0.001 0.000 0.193 301 E C 2.325 178.978 176.600 0.088 0.000 0.989 301 E CA 1.191 57.620 56.400 0.050 0.000 0.800 301 E CB -0.179 29.537 29.700 0.028 0.000 0.746 301 E HN 0.531 nan 8.360 nan 0.000 0.452 302 A N 0.954 123.819 122.820 0.075 0.000 1.933 302 A HA -0.094 4.227 4.320 0.001 0.000 0.218 302 A C 2.387 180.063 177.584 0.154 0.000 1.175 302 A CA 1.664 53.777 52.037 0.127 0.000 0.628 302 A CB -1.047 17.997 19.000 0.073 0.000 0.814 302 A HN 0.371 nan 8.150 nan 0.000 0.444 303 G N 0.249 109.099 108.800 0.083 0.000 2.421 303 G HA2 -0.334 3.627 3.960 0.001 0.000 0.216 303 G HA3 -0.334 3.627 3.960 0.001 0.000 0.216 303 G C 1.489 176.417 174.900 0.047 0.000 1.171 303 G CA 1.379 46.509 45.100 0.050 0.000 0.775 303 G HN 0.651 nan 8.290 nan 0.000 0.543 304 N N 0.043 118.781 118.700 0.063 0.000 2.084 304 N HA -0.151 4.589 4.740 0.001 0.000 0.190 304 N C 1.869 177.424 175.510 0.075 0.000 1.030 304 N CA 1.512 54.594 53.050 0.053 0.000 0.849 304 N CB -0.444 38.078 38.487 0.059 0.000 1.012 304 N HN 0.252 nan 8.380 nan 0.000 0.423 305 F N 0.854 120.801 119.950 -0.005 0.000 2.025 305 F HA -0.166 4.362 4.527 0.001 0.000 0.297 305 F C 2.137 177.934 175.800 -0.005 0.000 1.132 305 F CA 1.435 59.433 58.000 -0.003 0.000 1.191 305 F CB -1.062 37.938 39.000 -0.001 0.000 0.963 305 F HN 0.158 nan 8.300 nan 0.000 0.481 306 I N 0.275 120.638 120.570 -0.346 0.000 2.335 306 I HA -0.289 3.882 4.170 0.001 0.000 0.251 306 I C 2.402 178.347 176.117 -0.286 0.000 1.129 306 I CA 1.260 62.296 61.300 -0.440 0.000 1.402 306 I CB -1.060 36.867 38.000 -0.122 0.000 1.069 306 I HN 0.417 nan 8.210 nan 0.000 0.424 307 C N 0.032 119.236 119.300 -0.160 0.000 2.440 307 C HA -0.146 4.314 4.460 0.001 0.000 0.278 307 C C 2.682 177.597 174.990 -0.126 0.000 1.295 307 C CA 0.934 59.885 59.018 -0.112 0.000 1.738 307 C CB -1.051 26.652 27.740 -0.061 0.000 1.987 307 C HN 0.559 nan 8.230 nan 0.000 0.492 308 Q N 0.464 120.176 119.800 -0.147 0.000 2.083 308 Q HA -0.037 4.303 4.340 0.001 0.000 0.198 308 Q C 2.417 178.321 176.000 -0.160 0.000 0.969 308 Q CA 1.494 57.226 55.803 -0.118 0.000 0.838 308 Q CB -0.370 28.325 28.738 -0.071 0.000 0.900 308 Q HN 0.680 nan 8.270 nan 0.000 0.436 309 A N 0.428 123.075 122.820 -0.289 0.000 2.178 309 A HA -0.105 4.215 4.320 0.001 0.000 0.218 309 A C 1.725 179.199 177.584 -0.183 0.000 1.157 309 A CA 0.910 52.783 52.037 -0.274 0.000 0.689 309 A CB -0.065 18.644 19.000 -0.485 0.000 0.787 309 A HN 0.243 nan 8.150 nan 0.000 0.465 310 L N -0.685 120.439 121.223 -0.166 0.000 2.693 310 L HA 0.243 4.583 4.340 0.001 0.000 0.235 310 L C 0.778 177.600 176.870 -0.081 0.000 1.127 310 L CA 0.377 55.150 54.840 -0.112 0.000 0.914 310 L CB -0.726 41.267 42.059 -0.109 0.000 1.193 310 L HN 0.619 nan 8.230 nan 0.000 0.502 311 N N 1.148 119.800 118.700 -0.080 0.000 2.725 311 N HA -0.252 4.489 4.740 0.001 0.000 0.251 311 N C -0.268 175.212 175.510 -0.050 0.000 1.031 311 N CA 0.739 53.755 53.050 -0.057 0.000 0.720 311 N CB -0.222 38.237 38.487 -0.046 0.000 0.930 311 N HN 0.535 nan 8.380 nan 0.000 0.543 312 R N -0.868 119.599 120.500 -0.054 0.000 2.855 312 R HA 0.587 4.928 4.340 0.001 0.000 0.266 312 R C -1.235 175.040 176.300 -0.043 0.000 1.034 312 R CA -0.997 55.075 56.100 -0.046 0.000 0.944 312 R CB 0.533 30.804 30.300 -0.048 0.000 1.219 312 R HN -0.167 nan 8.270 nan 0.000 0.474 313 K N 0.678 121.056 120.400 -0.037 0.000 2.159 313 K HA 0.275 4.596 4.320 0.001 0.000 0.266 313 K C -0.341 176.237 176.600 -0.036 0.000 0.975 313 K CA -0.608 55.659 56.287 -0.034 0.000 0.865 313 K CB 1.901 34.383 32.500 -0.030 0.000 1.087 313 K HN 0.783 nan 8.250 nan 0.000 0.446 314 T N 0.384 114.917 114.554 -0.034 0.000 2.855 314 T HA 0.012 4.363 4.350 0.001 0.000 0.322 314 T C 0.528 175.206 174.700 -0.037 0.000 1.088 314 T CA 0.320 62.399 62.100 -0.034 0.000 1.104 314 T CB 0.251 69.102 68.868 -0.029 0.000 0.996 314 T HN 0.461 nan 8.240 nan 0.000 0.549 315 S N 2.100 117.776 115.700 -0.040 0.000 2.664 315 S HA 0.261 4.731 4.470 0.001 0.000 0.245 315 S C 0.142 174.715 174.600 -0.046 0.000 1.019 315 S CA -0.499 57.675 58.200 -0.044 0.000 0.996 315 S CB 0.417 63.588 63.200 -0.047 0.000 0.878 315 S HN 0.649 nan 8.310 nan 0.000 0.493 316 S N 1.914 117.588 115.700 -0.044 0.000 2.438 316 S HA 0.306 4.776 4.470 0.001 0.000 0.293 316 S C 1.092 175.657 174.600 -0.059 0.000 1.141 316 S CA -0.675 57.496 58.200 -0.048 0.000 1.080 316 S CB 0.360 63.536 63.200 -0.039 0.000 0.978 316 S HN 0.076 nan 8.310 nan 0.000 0.479 317 K N 3.722 124.079 120.400 -0.072 0.000 2.148 317 K HA -0.012 4.308 4.320 0.001 0.000 0.204 317 K C 1.966 178.495 176.600 -0.119 0.000 1.050 317 K CA 0.846 57.081 56.287 -0.088 0.000 0.942 317 K CB -0.735 31.708 32.500 -0.094 0.000 0.724 317 K HN 0.522 nan 8.250 nan 0.000 0.446 318 V N 1.819 121.645 119.914 -0.147 0.000 2.343 318 V HA -0.237 3.883 4.120 0.001 0.000 0.247 318 V C 2.482 178.514 176.094 -0.104 0.000 1.051 318 V CA 1.989 64.176 62.300 -0.188 0.000 1.036 318 V CB -0.814 30.900 31.823 -0.181 0.000 0.654 318 V HN 0.281 nan 8.190 nan 0.000 0.451 319 A N -0.717 122.063 122.820 -0.066 0.000 1.933 319 A HA -0.280 4.040 4.320 0.001 0.000 0.218 319 A C 2.167 179.727 177.584 -0.040 0.000 1.175 319 A CA 1.889 53.903 52.037 -0.039 0.000 0.628 319 A CB -0.449 18.535 19.000 -0.027 0.000 0.814 319 A HN 0.650 nan 8.150 nan 0.000 0.444 320 Q N -0.704 119.067 119.800 -0.050 0.000 2.119 320 Q HA -0.012 4.329 4.340 0.001 0.000 0.201 320 Q C 2.043 178.016 176.000 -0.046 0.000 0.972 320 Q CA 1.176 56.953 55.803 -0.044 0.000 0.847 320 Q CB -0.332 28.378 28.738 -0.047 0.000 0.903 320 Q HN 0.649 nan 8.270 nan 0.000 0.433 321 A N 0.075 122.857 122.820 -0.063 0.000 2.252 321 A HA 0.004 4.324 4.320 0.001 0.000 0.207 321 A C 1.485 179.043 177.584 -0.043 0.000 1.194 321 A CA 0.761 52.761 52.037 -0.061 0.000 0.809 321 A CB 0.012 18.956 19.000 -0.094 0.000 0.814 321 A HN 0.187 nan 8.150 nan 0.000 0.482 322 T N -1.796 112.738 114.554 -0.034 0.000 2.955 322 T HA 0.101 4.452 4.350 0.001 0.000 0.251 322 T C 0.897 175.591 174.700 -0.010 0.000 1.002 322 T CA 0.315 62.405 62.100 -0.017 0.000 0.970 322 T CB -0.278 68.583 68.868 -0.011 0.000 1.091 322 T HN 0.523 nan 8.240 nan 0.000 0.495 323 C N 0.000 119.292 119.300 -0.013 0.000 2.653 323 C HA 0.000 4.461 4.460 0.001 0.000 0.325 323 C CA 0.000 59.013 59.018 -0.009 0.000 1.963 323 C CB 0.000 27.733 27.740 -0.011 0.000 2.134 323 C HN 0.000 nan 8.230 nan 0.000 0.568