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 3iee_1_A DATA FIRST_RESID 31 DATA SEQUENCE VSTADIENAA EVIKYYNTSL GVLKDXVKEK DVNAVLDYXE QKGKTPALSA DATA SEQUENCE IVPPAVVSKD SAIVLNPGNC FNEETRRNLK QNYTGLFQAR TEFYANFDTY DATA SEQUENCE LSYLKKKDVT NAKKLLDVNY QLSTQXSEYK QNIFDILSPF TEQAELVLLV DATA SEQUENCE DNPLKAQIXS VRKXSSTXQS ILNLYARKHR XDGPRIDLKV AELTKQLDAA DATA SEQUENCE KKLPVVNGHE GEXKSYQAFL SQVETFIKQV KKVREKGEYS DADYDXLTSA DATA SEQUENCE FETSII 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 31 V HA 0.000 nan 4.120 nan 0.000 0.244 31 V C 0.000 176.090 176.094 -0.006 0.000 1.182 31 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 31 V CB 0.000 31.819 31.823 -0.006 0.000 1.184 32 S N 2.339 118.035 115.700 -0.007 0.000 2.713 32 S HA 0.470 4.944 4.470 0.007 0.000 0.277 32 S C 1.484 176.079 174.600 -0.008 0.000 1.168 32 S CA 0.228 58.424 58.200 -0.007 0.000 0.994 32 S CB 1.599 64.794 63.200 -0.008 0.000 1.054 32 S HN 1.185 nan 8.310 nan 0.000 0.555 33 T N -2.087 112.462 114.554 -0.008 0.000 2.904 33 T HA 0.032 4.386 4.350 0.007 0.000 0.267 33 T C 1.941 176.634 174.700 -0.012 0.000 1.059 33 T CA 0.886 62.981 62.100 -0.008 0.000 1.137 33 T CB -0.973 67.891 68.868 -0.007 0.000 0.879 33 T HN 0.833 nan 8.240 nan 0.000 0.467 34 A N 2.390 125.202 122.820 -0.013 0.000 1.902 34 A HA -0.110 4.214 4.320 0.007 0.000 0.217 34 A C 2.233 179.803 177.584 -0.023 0.000 1.181 34 A CA 1.657 53.683 52.037 -0.018 0.000 0.623 34 A CB -0.812 18.177 19.000 -0.018 0.000 0.818 34 A HN 0.471 nan 8.150 nan 0.000 0.443 35 D N 0.125 120.513 120.400 -0.019 0.000 2.104 35 D HA -0.154 4.490 4.640 0.007 0.000 0.194 35 D C 1.896 178.184 176.300 -0.021 0.000 0.994 35 D CA 1.470 55.458 54.000 -0.021 0.000 0.830 35 D CB -0.362 40.430 40.800 -0.013 0.000 0.959 35 D HN 0.524 nan 8.370 nan 0.000 0.452 36 I N 1.165 121.725 120.570 -0.016 0.000 2.208 36 I HA -0.245 3.929 4.170 0.007 0.000 0.245 36 I C 2.279 178.387 176.117 -0.015 0.000 1.097 36 I CA 1.245 62.538 61.300 -0.012 0.000 1.363 36 I CB -0.192 37.803 38.000 -0.008 0.000 1.051 36 I HN -0.017 nan 8.210 nan 0.000 0.413 37 E N 0.274 120.463 120.200 -0.018 0.000 2.152 37 E HA -0.200 4.154 4.350 0.007 0.000 0.192 37 E C 1.792 178.371 176.600 -0.035 0.000 0.983 37 E CA 0.985 57.374 56.400 -0.019 0.000 0.818 37 E CB -0.147 29.544 29.700 -0.016 0.000 0.758 37 E HN 0.400 nan 8.360 nan 0.000 0.467 38 N N 0.975 119.645 118.700 -0.050 0.000 2.058 38 N HA -0.170 4.574 4.740 0.007 0.000 0.191 38 N C 1.725 177.181 175.510 -0.090 0.000 1.037 38 N CA 1.673 54.672 53.050 -0.085 0.000 0.848 38 N CB -0.117 38.318 38.487 -0.087 0.000 1.021 38 N HN 0.138 nan 8.380 nan 0.000 0.422 39 A N 0.301 123.089 122.820 -0.053 0.000 1.902 39 A HA -0.006 4.318 4.320 0.007 0.000 0.217 39 A C 2.329 179.907 177.584 -0.010 0.000 1.181 39 A CA 1.970 53.988 52.037 -0.032 0.000 0.623 39 A CB -1.314 17.678 19.000 -0.012 0.000 0.818 39 A HN 0.446 nan 8.150 nan 0.000 0.443 40 A N -0.523 122.295 122.820 -0.003 0.000 1.908 40 A HA -0.174 4.150 4.320 0.007 0.000 0.218 40 A C 1.945 179.549 177.584 0.034 0.000 1.181 40 A CA 1.806 53.855 52.037 0.020 0.000 0.627 40 A CB -0.429 18.581 19.000 0.016 0.000 0.818 40 A HN 0.457 nan 8.150 nan 0.000 0.445 41 E N -0.180 120.020 120.200 -0.001 0.000 2.106 41 E HA -0.102 4.252 4.350 0.007 0.000 0.192 41 E C 2.224 178.843 176.600 0.032 0.000 0.984 41 E CA 1.199 57.604 56.400 0.008 0.000 0.806 41 E CB -0.611 29.058 29.700 -0.052 0.000 0.750 41 E HN 0.394 nan 8.360 nan 0.000 0.458 42 V N 1.791 121.666 119.914 -0.064 0.000 2.295 42 V HA -0.240 3.884 4.120 0.007 0.000 0.246 42 V C 2.345 178.597 176.094 0.264 0.000 1.049 42 V CA 1.265 63.548 62.300 -0.027 0.000 1.024 42 V CB -0.357 31.401 31.823 -0.109 0.000 0.648 42 V HN 0.214 nan 8.190 nan 0.000 0.447 43 I N -0.174 120.508 120.570 0.187 0.000 2.315 43 I HA -0.173 4.001 4.170 0.007 0.000 0.248 43 I C 2.396 178.687 176.117 0.289 0.000 1.117 43 I CA 1.522 62.964 61.300 0.236 0.000 1.404 43 I CB -1.189 36.891 38.000 0.133 0.000 1.071 43 I HN 0.380 nan 8.210 nan 0.000 0.419 44 K N -0.102 120.431 120.400 0.222 0.000 2.097 44 K HA -0.226 4.098 4.320 0.007 0.000 0.206 44 K C 2.232 178.981 176.600 0.247 0.000 1.049 44 K CA 1.400 57.805 56.287 0.197 0.000 0.933 44 K CB -0.350 32.235 32.500 0.142 0.000 0.717 44 K HN 0.242 nan 8.250 nan 0.000 0.442 45 Y N 0.317 120.751 120.300 0.223 0.000 2.242 45 Y HA -0.298 4.256 4.550 0.007 0.000 0.291 45 Y C 2.278 178.337 175.900 0.265 0.000 1.137 45 Y CA 1.368 59.622 58.100 0.257 0.000 1.181 45 Y CB -0.306 38.402 38.460 0.413 0.000 0.989 45 Y HN 0.092 nan 8.280 nan 0.000 0.527 46 Y N 1.144 121.676 120.300 0.387 0.000 2.128 46 Y HA -0.303 4.251 4.550 0.007 0.000 0.284 46 Y C 2.171 178.181 175.900 0.183 0.000 1.154 46 Y CA 2.262 60.542 58.100 0.301 0.000 1.149 46 Y CB -0.713 37.932 38.460 0.308 0.000 0.976 46 Y HN 0.120 nan 8.280 nan 0.000 0.505 47 N N -0.590 118.223 118.700 0.189 0.000 2.166 47 N HA -0.146 4.598 4.740 0.007 0.000 0.186 47 N C 1.774 177.256 175.510 -0.047 0.000 1.019 47 N CA 1.901 54.990 53.050 0.064 0.000 0.856 47 N CB -0.738 37.844 38.487 0.158 0.000 0.993 47 N HN 0.400 nan 8.380 nan 0.000 0.426 48 T N 0.574 115.092 114.554 -0.060 0.000 2.746 48 T HA -0.047 4.307 4.350 0.007 0.000 0.267 48 T C 2.124 176.716 174.700 -0.179 0.000 1.039 48 T CA 1.198 63.226 62.100 -0.119 0.000 1.142 48 T CB -0.231 68.545 68.868 -0.154 0.000 0.866 48 T HN 0.192 nan 8.240 nan 0.000 0.444 49 S N 1.312 116.850 115.700 -0.270 0.000 2.368 49 S HA -0.057 4.418 4.470 0.007 0.000 0.225 49 S C 1.932 176.460 174.600 -0.119 0.000 1.030 49 S CA 0.731 58.801 58.200 -0.216 0.000 0.999 49 S CB -0.501 62.563 63.200 -0.227 0.000 0.844 49 S HN 0.265 nan 8.310 nan 0.000 0.459 50 L N 1.971 123.107 121.223 -0.145 0.000 2.012 50 L HA -0.022 4.322 4.340 0.007 0.000 0.210 50 L C 2.280 179.178 176.870 0.046 0.000 1.073 50 L CA 2.092 56.936 54.840 0.007 0.000 0.748 50 L CB -1.273 40.681 42.059 -0.174 0.000 0.891 50 L HN 0.312 nan 8.230 nan 0.000 0.431 51 G N -1.428 107.370 108.800 -0.003 0.000 2.402 51 G HA2 -0.170 3.794 3.960 0.007 0.000 0.216 51 G HA3 -0.170 3.794 3.960 0.007 0.000 0.216 51 G C 1.526 176.441 174.900 0.025 0.000 1.162 51 G CA 0.950 46.061 45.100 0.018 0.000 0.777 51 G HN 0.324 nan 8.290 nan 0.000 0.539 52 V N 0.880 120.798 119.914 0.006 0.000 2.295 52 V HA -0.098 4.026 4.120 0.007 0.000 0.246 52 V C 2.890 179.016 176.094 0.054 0.000 1.049 52 V CA 1.443 63.763 62.300 0.033 0.000 1.024 52 V CB -0.378 31.454 31.823 0.015 0.000 0.648 52 V HN 0.329 nan 8.190 nan 0.000 0.447 53 L N -0.208 121.035 121.223 0.033 0.000 2.156 53 L HA -0.143 4.201 4.340 0.007 0.000 0.208 53 L C 2.535 179.443 176.870 0.065 0.000 1.095 53 L CA 1.502 56.346 54.840 0.008 0.000 0.770 53 L CB -0.583 41.416 42.059 -0.100 0.000 0.914 53 L HN 0.326 nan 8.230 nan 0.000 0.439 54 K N 0.255 120.712 120.400 0.095 0.000 2.063 54 K HA -0.172 4.152 4.320 0.007 0.000 0.208 54 K C 0.788 177.428 176.600 0.066 0.000 1.048 54 K CA 1.279 57.619 56.287 0.090 0.000 0.928 54 K CB 0.040 32.593 32.500 0.089 0.000 0.713 54 K HN 0.145 nan 8.250 nan 0.000 0.442 58 K N 2.124 122.530 120.400 0.009 0.000 2.219 58 K HA 0.352 4.676 4.320 0.007 0.000 0.280 58 K C 0.712 177.301 176.600 -0.019 0.000 1.104 58 K CA -0.312 55.986 56.287 0.018 0.000 0.925 58 K CB 1.393 33.912 32.500 0.033 0.000 1.261 58 K HN 0.514 nan 8.250 nan 0.000 0.445 59 E N 1.863 122.043 120.200 -0.033 0.000 2.077 59 E HA -0.191 4.163 4.350 0.007 0.000 0.193 59 E C 1.092 177.612 176.600 -0.133 0.000 0.989 59 E CA 1.479 57.821 56.400 -0.097 0.000 0.800 59 E CB 0.112 29.747 29.700 -0.110 0.000 0.746 59 E HN 0.349 nan 8.360 nan 0.000 0.452 60 K N 0.351 120.675 120.400 -0.126 0.000 2.147 60 K HA -0.132 4.192 4.320 0.007 0.000 0.205 60 K C 1.415 177.991 176.600 -0.039 0.000 1.049 60 K CA 1.318 57.538 56.287 -0.112 0.000 0.936 60 K CB -0.004 32.448 32.500 -0.080 0.000 0.722 60 K HN 0.093 nan 8.250 nan 0.000 0.446 61 D N 0.203 120.596 120.400 -0.012 0.000 2.117 61 D HA -0.122 4.522 4.640 0.007 0.000 0.198 61 D C 1.896 178.207 176.300 0.019 0.000 0.982 61 D CA 0.864 54.874 54.000 0.017 0.000 0.828 61 D CB -0.226 40.598 40.800 0.040 0.000 0.967 61 D HN -0.087 nan 8.370 nan 0.000 0.464 62 V N 1.590 121.490 119.914 -0.025 0.000 2.295 62 V HA -0.241 3.883 4.120 0.007 0.000 0.246 62 V C 2.011 178.116 176.094 0.017 0.000 1.049 62 V CA 1.489 63.749 62.300 -0.067 0.000 1.024 62 V CB -0.540 31.142 31.823 -0.236 0.000 0.648 62 V HN 0.141 nan 8.190 nan 0.000 0.447 63 N N 0.807 119.508 118.700 0.001 0.000 2.094 63 N HA -0.181 4.564 4.740 0.007 0.000 0.191 63 N C 1.880 177.468 175.510 0.130 0.000 1.023 63 N CA 1.863 54.960 53.050 0.079 0.000 0.857 63 N CB -0.662 37.773 38.487 -0.086 0.000 1.013 63 N HN 0.512 nan 8.380 nan 0.000 0.426 64 A N 0.578 123.439 122.820 0.067 0.000 1.902 64 A HA -0.084 4.240 4.320 0.007 0.000 0.217 64 A C 2.526 180.157 177.584 0.078 0.000 1.181 64 A CA 1.383 53.466 52.037 0.077 0.000 0.623 64 A CB -0.776 18.251 19.000 0.044 0.000 0.818 64 A HN 0.116 nan 8.150 nan 0.000 0.443 65 V N 0.062 119.991 119.914 0.025 0.000 2.295 65 V HA -0.258 3.866 4.120 0.007 0.000 0.246 65 V C 2.571 178.650 176.094 -0.026 0.000 1.049 65 V CA 2.016 64.270 62.300 -0.076 0.000 1.024 65 V CB -0.772 30.956 31.823 -0.158 0.000 0.648 65 V HN 0.571 nan 8.190 nan 0.000 0.447 66 L N -0.335 120.876 121.223 -0.021 0.000 2.083 66 L HA -0.169 4.175 4.340 0.007 0.000 0.209 66 L C 2.384 179.192 176.870 -0.104 0.000 1.083 66 L CA 1.463 56.194 54.840 -0.181 0.000 0.752 66 L CB -0.731 41.156 42.059 -0.288 0.000 0.899 66 L HN 0.332 nan 8.230 nan 0.000 0.433 67 D N -0.904 119.543 120.400 0.079 0.000 2.097 67 D HA -0.179 4.465 4.640 0.007 0.000 0.195 67 D C 0.960 177.342 176.300 0.137 0.000 0.989 67 D CA 0.915 55.009 54.000 0.157 0.000 0.827 67 D CB -0.231 40.690 40.800 0.203 0.000 0.966 67 D HN 0.121 nan 8.370 nan 0.000 0.456 71 Q N 2.205 121.989 119.800 -0.026 0.000 2.079 71 Q HA -0.100 4.244 4.340 0.007 0.000 0.200 71 Q C 1.861 177.801 176.000 -0.100 0.000 0.974 71 Q CA 1.974 57.755 55.803 -0.036 0.000 0.840 71 Q CB 0.023 28.759 28.738 -0.004 0.000 0.898 71 Q HN -0.049 nan 8.270 nan 0.000 0.430 72 K N -0.635 119.618 120.400 -0.244 0.000 2.280 72 K HA -0.018 4.306 4.320 0.007 0.000 0.202 72 K C 1.619 178.151 176.600 -0.113 0.000 1.047 72 K CA 1.379 57.506 56.287 -0.266 0.000 0.942 72 K CB -0.781 31.408 32.500 -0.519 0.000 0.739 72 K HN 0.335 nan 8.250 nan 0.000 0.457 73 G N -0.327 108.453 108.800 -0.033 0.000 2.650 73 G HA2 -0.121 3.843 3.960 0.007 0.000 0.214 73 G HA3 -0.121 3.843 3.960 0.007 0.000 0.214 73 G C 1.111 175.997 174.900 -0.022 0.000 1.136 73 G CA 0.319 45.407 45.100 -0.019 0.000 0.789 73 G HN 0.320 nan 8.290 nan 0.000 0.536 74 K N -1.320 119.068 120.400 -0.020 0.000 2.306 74 K HA 0.197 4.521 4.320 0.007 0.000 0.200 74 K C 0.461 177.053 176.600 -0.014 0.000 1.083 74 K CA 0.470 56.751 56.287 -0.010 0.000 0.959 74 K CB 0.622 33.125 32.500 0.004 0.000 0.994 74 K HN 0.121 nan 8.250 nan 0.000 0.492 75 T N -0.533 114.009 114.554 -0.020 0.000 2.843 75 T HA 0.235 4.589 4.350 0.007 0.000 0.302 75 T C -2.545 172.145 174.700 -0.016 0.000 1.232 75 T CA -1.868 60.227 62.100 -0.009 0.000 1.009 75 T CB 1.538 70.411 68.868 0.008 0.000 1.254 75 T HN -0.274 nan 8.240 nan 0.000 0.504 76 P HA 0.086 nan 4.420 nan 0.000 0.223 76 P C 0.452 177.786 177.300 0.058 0.000 1.144 76 P CA 1.280 64.392 63.100 0.019 0.000 0.783 76 P CB -0.111 31.607 31.700 0.030 0.000 0.771 77 A N -1.794 121.064 122.820 0.064 0.000 2.640 77 A HA -0.229 4.095 4.320 0.007 0.000 0.300 77 A C 1.244 178.941 177.584 0.189 0.000 1.499 77 A CA 0.615 52.729 52.037 0.129 0.000 0.759 77 A CB -2.355 16.723 19.000 0.129 0.000 1.048 77 A HN 0.244 nan 8.150 nan 0.000 0.450 78 L N 0.036 121.333 121.223 0.122 0.000 2.079 78 L HA -0.225 4.119 4.340 0.007 0.000 0.210 78 L C 2.844 179.777 176.870 0.104 0.000 1.081 78 L CA 2.055 56.961 54.840 0.110 0.000 0.752 78 L CB -0.460 41.641 42.059 0.070 0.000 0.896 78 L HN 1.010 nan 8.230 nan 0.000 0.433 79 S N -0.105 115.654 115.700 0.097 0.000 2.481 79 S HA 0.053 4.527 4.470 0.007 0.000 0.231 79 S C 1.145 175.789 174.600 0.073 0.000 0.996 79 S CA 0.201 58.446 58.200 0.075 0.000 0.942 79 S CB -0.394 62.846 63.200 0.067 0.000 0.768 79 S HN 0.257 nan 8.310 nan 0.000 0.520 80 A N 1.542 124.429 122.820 0.111 0.000 2.477 80 A HA 0.581 4.905 4.320 0.007 0.000 0.246 80 A C -0.016 177.533 177.584 -0.059 0.000 1.078 80 A CA -0.231 51.842 52.037 0.059 0.000 0.770 80 A CB -0.195 18.911 19.000 0.177 0.000 1.011 80 A HN 0.585 nan 8.150 nan 0.000 0.494 81 I N 3.295 123.817 120.570 -0.080 0.000 2.439 81 I HA 0.213 4.387 4.170 0.007 0.000 0.285 81 I C -0.456 175.579 176.117 -0.137 0.000 1.021 81 I CA -0.763 60.472 61.300 -0.109 0.000 1.091 81 I CB 1.800 39.774 38.000 -0.043 0.000 1.242 81 I HN 0.309 nan 8.210 nan 0.000 0.439 82 V N 7.943 127.727 119.914 -0.216 0.000 2.686 82 V HA 0.174 4.298 4.120 0.007 0.000 0.295 82 V C -1.746 174.291 176.094 -0.095 0.000 1.055 82 V CA -1.205 60.980 62.300 -0.191 0.000 1.050 82 V CB 0.559 32.210 31.823 -0.286 0.000 0.984 82 V HN 0.592 nan 8.190 nan 0.000 0.482 83 P HA 0.202 nan 4.420 nan 0.000 0.267 83 P C -2.560 174.724 177.300 -0.027 0.000 1.205 83 P CA -1.113 61.972 63.100 -0.025 0.000 0.765 83 P CB -0.024 31.678 31.700 0.002 0.000 0.828 84 P HA 0.136 nan 4.420 nan 0.000 0.274 84 P C -0.632 176.569 177.300 -0.166 0.000 1.231 84 P CA -0.364 62.688 63.100 -0.080 0.000 0.790 84 P CB 0.687 32.350 31.700 -0.061 0.000 0.951 85 A N 2.774 125.367 122.820 -0.379 0.000 2.404 85 A HA 0.390 4.714 4.320 0.007 0.000 0.273 85 A C 0.716 178.132 177.584 -0.280 0.000 1.144 85 A CA -0.564 51.124 52.037 -0.583 0.000 0.806 85 A CB -0.529 17.690 19.000 -1.301 0.000 1.080 85 A HN 0.471 nan 8.150 nan 0.000 0.509 86 V N 2.476 122.292 119.914 -0.162 0.000 2.843 86 V HA 0.389 4.513 4.120 0.007 0.000 0.305 86 V C 0.859 176.904 176.094 -0.081 0.000 1.065 86 V CA -0.609 61.637 62.300 -0.090 0.000 1.116 86 V CB 0.867 32.664 31.823 -0.042 0.000 0.968 86 V HN 0.905 nan 8.190 nan 0.000 0.487 87 V N 4.421 124.297 119.914 -0.065 0.000 2.655 87 V HA 0.207 4.331 4.120 0.007 0.000 0.300 87 V C 1.009 177.077 176.094 -0.043 0.000 1.044 87 V CA 0.918 63.181 62.300 -0.060 0.000 1.095 87 V CB 1.367 33.156 31.823 -0.057 0.000 0.952 87 V HN 1.407 nan 8.190 nan 0.000 0.485 88 S N 5.987 121.654 115.700 -0.055 0.000 2.537 88 S HA 0.223 4.698 4.470 0.007 0.000 0.286 88 S C -0.143 174.418 174.600 -0.065 0.000 1.299 88 S CA -0.020 58.152 58.200 -0.046 0.000 1.067 88 S CB -0.098 62.988 63.200 -0.191 0.000 0.864 88 S HN 0.797 nan 8.310 nan 0.000 0.494 89 K N 2.886 123.271 120.400 -0.025 0.000 2.203 89 K HA 0.350 4.675 4.320 0.007 0.000 0.251 89 K C -0.296 176.278 176.600 -0.042 0.000 0.944 89 K CA -0.864 55.401 56.287 -0.037 0.000 0.829 89 K CB 0.985 33.474 32.500 -0.018 0.000 1.125 89 K HN 0.576 nan 8.250 nan 0.000 0.430 90 D N 0.652 121.016 120.400 -0.060 0.000 3.012 90 D HA -0.181 4.463 4.640 0.007 0.000 0.222 90 D C 1.042 177.282 176.300 -0.100 0.000 1.167 90 D CA 1.526 55.482 54.000 -0.072 0.000 0.854 90 D CB -1.382 39.377 40.800 -0.069 0.000 1.107 90 D HN 0.665 nan 8.370 nan 0.000 0.421 91 S N -0.903 114.724 115.700 -0.122 0.000 2.400 91 S HA -0.102 4.372 4.470 0.007 0.000 0.232 91 S C 2.150 176.672 174.600 -0.131 0.000 1.025 91 S CA 1.297 59.395 58.200 -0.170 0.000 0.993 91 S CB -0.085 62.892 63.200 -0.371 0.000 0.808 91 S HN 0.475 nan 8.310 nan 0.000 0.478 92 A N 1.638 124.397 122.820 -0.101 0.000 1.972 92 A HA 0.138 4.462 4.320 0.007 0.000 0.219 92 A C 2.179 179.741 177.584 -0.036 0.000 1.169 92 A CA 1.344 53.344 52.037 -0.062 0.000 0.635 92 A CB -0.643 18.328 19.000 -0.048 0.000 0.810 92 A HN 0.632 nan 8.150 nan 0.000 0.446 93 I N -0.106 120.433 120.570 -0.052 0.000 2.296 93 I HA -0.138 4.037 4.170 0.007 0.000 0.242 93 I C 2.458 178.566 176.117 -0.015 0.000 1.087 93 I CA 1.320 62.610 61.300 -0.016 0.000 1.393 93 I CB -0.363 37.611 38.000 -0.045 0.000 1.093 93 I HN 0.278 nan 8.210 nan 0.000 0.421 94 V N -0.757 119.028 119.914 -0.215 0.000 2.667 94 V HA -0.113 4.012 4.120 0.007 0.000 0.252 94 V C 2.031 177.992 176.094 -0.221 0.000 1.065 94 V CA 1.316 63.343 62.300 -0.455 0.000 1.083 94 V CB -0.820 30.318 31.823 -1.142 0.000 0.692 94 V HN 0.357 nan 8.190 nan 0.000 0.468 95 L N 0.689 121.842 121.223 -0.117 0.000 2.554 95 L HA 0.219 4.563 4.340 0.007 0.000 0.226 95 L C 0.791 177.692 176.870 0.052 0.000 1.137 95 L CA 0.496 55.341 54.840 0.008 0.000 0.863 95 L CB -0.344 41.729 42.059 0.023 0.000 0.985 95 L HN 0.432 nan 8.230 nan 0.000 0.451 96 N N 0.433 119.180 118.700 0.079 0.000 2.696 96 N HA 0.228 4.972 4.740 0.007 0.000 0.308 96 N C -2.457 173.120 175.510 0.112 0.000 1.915 96 N CA -0.884 52.211 53.050 0.076 0.000 0.906 96 N CB 0.777 39.293 38.487 0.049 0.000 1.284 96 N HN 0.020 nan 8.380 nan 0.000 0.488 97 P HA 0.057 nan 4.420 nan 0.000 0.266 97 P C 0.680 177.998 177.300 0.029 0.000 1.195 97 P CA 0.175 63.221 63.100 -0.090 0.000 0.768 97 P CB 1.041 32.463 31.700 -0.463 0.000 0.838 98 G N 2.241 111.092 108.800 0.085 0.000 2.588 98 G HA2 0.079 4.043 3.960 0.007 0.000 0.281 98 G HA3 0.079 4.043 3.960 0.007 0.000 0.281 98 G C 0.928 175.838 174.900 0.017 0.000 1.236 98 G CA -0.565 44.561 45.100 0.044 0.000 0.969 98 G HN 0.610 nan 8.290 nan 0.000 0.504 99 N N -1.455 117.225 118.700 -0.033 0.000 2.521 99 N HA -0.114 4.630 4.740 0.007 0.000 0.188 99 N C 1.829 177.259 175.510 -0.133 0.000 1.146 99 N CA 1.011 54.026 53.050 -0.057 0.000 0.893 99 N CB -1.050 37.411 38.487 -0.042 0.000 0.975 99 N HN 0.474 nan 8.380 nan 0.000 0.451 100 C N -2.039 117.122 119.300 -0.232 0.000 2.449 100 C HA 0.259 4.723 4.460 0.007 0.000 0.283 100 C C 0.411 175.017 174.990 -0.641 0.000 1.453 100 C CA -0.857 57.910 59.018 -0.418 0.000 1.779 100 C CB -2.017 25.421 27.740 -0.504 0.000 1.779 100 C HN 0.123 nan 8.230 nan 0.000 0.546 101 F N 2.709 122.508 119.950 -0.252 0.000 2.492 101 F HA 0.456 4.988 4.527 0.007 0.000 0.327 101 F C 0.510 176.136 175.800 -0.291 0.000 1.079 101 F CA -1.093 56.674 58.000 -0.388 0.000 0.967 101 F CB 0.682 39.445 39.000 -0.395 0.000 1.169 101 F HN 0.097 nan 8.300 nan 0.000 0.472 102 N N 0.557 119.172 118.700 -0.141 0.000 2.399 102 N HA 0.047 4.791 4.740 0.007 0.000 0.250 102 N C 0.552 176.039 175.510 -0.038 0.000 1.272 102 N CA -0.257 52.745 53.050 -0.080 0.000 0.928 102 N CB 0.484 38.931 38.487 -0.067 0.000 1.158 102 N HN 0.481 nan 8.380 nan 0.000 0.463 103 E N 0.011 120.199 120.200 -0.020 0.000 2.110 103 E HA -0.242 4.112 4.350 0.007 0.000 0.193 103 E C 1.253 177.848 176.600 -0.007 0.000 0.988 103 E CA 1.093 57.487 56.400 -0.010 0.000 0.804 103 E CB -0.242 29.456 29.700 -0.004 0.000 0.745 103 E HN 0.879 nan 8.360 nan 0.000 0.458 104 E N 0.286 120.488 120.200 0.003 0.000 2.077 104 E HA -0.141 4.213 4.350 0.007 0.000 0.193 104 E C 1.798 178.403 176.600 0.008 0.000 0.989 104 E CA 1.616 58.025 56.400 0.016 0.000 0.800 104 E CB 0.109 29.832 29.700 0.037 0.000 0.746 104 E HN 0.087 nan 8.360 nan 0.000 0.452 105 T N 0.640 115.191 114.554 -0.006 0.000 2.708 105 T HA -0.136 4.218 4.350 0.007 0.000 0.266 105 T C 1.819 176.448 174.700 -0.119 0.000 1.037 105 T CA 1.449 63.523 62.100 -0.044 0.000 1.146 105 T CB -0.214 68.587 68.868 -0.112 0.000 0.865 105 T HN 0.207 nan 8.240 nan 0.000 0.435 106 R N 0.614 121.053 120.500 -0.102 0.000 2.083 106 R HA -0.046 4.298 4.340 0.007 0.000 0.237 106 R C 2.700 178.969 176.300 -0.052 0.000 1.137 106 R CA 1.387 57.425 56.100 -0.104 0.000 0.951 106 R CB -0.280 29.994 30.300 -0.044 0.000 0.851 106 R HN 0.294 nan 8.270 nan 0.000 0.434 107 R N 0.884 121.370 120.500 -0.023 0.000 2.080 107 R HA -0.137 4.207 4.340 0.007 0.000 0.236 107 R C 1.769 178.072 176.300 0.005 0.000 1.137 107 R CA 1.906 58.006 56.100 -0.001 0.000 0.943 107 R CB -0.155 30.149 30.300 0.007 0.000 0.846 107 R HN 0.208 nan 8.270 nan 0.000 0.431 108 N N 0.720 119.420 118.700 0.000 0.000 2.166 108 N HA -0.158 4.586 4.740 0.007 0.000 0.186 108 N C 1.895 177.403 175.510 -0.003 0.000 1.019 108 N CA 1.190 54.244 53.050 0.007 0.000 0.856 108 N CB -0.291 38.206 38.487 0.016 0.000 0.993 108 N HN 0.264 nan 8.380 nan 0.000 0.426 109 L N 1.188 122.398 121.223 -0.021 0.000 2.017 109 L HA -0.153 4.191 4.340 0.007 0.000 0.208 109 L C 2.253 179.209 176.870 0.143 0.000 1.073 109 L CA 1.304 56.163 54.840 0.032 0.000 0.745 109 L CB -0.347 41.699 42.059 -0.023 0.000 0.894 109 L HN 0.129 nan 8.230 nan 0.000 0.432 110 K N -0.352 120.112 120.400 0.106 0.000 2.063 110 K HA -0.285 4.039 4.320 0.007 0.000 0.208 110 K C 2.158 178.807 176.600 0.081 0.000 1.048 110 K CA 1.727 58.086 56.287 0.121 0.000 0.928 110 K CB -0.215 32.325 32.500 0.067 0.000 0.713 110 K HN 0.338 nan 8.250 nan 0.000 0.442 111 Q N 0.827 120.648 119.800 0.035 0.000 2.050 111 Q HA -0.156 4.188 4.340 0.007 0.000 0.202 111 Q C 1.861 177.823 176.000 -0.063 0.000 0.980 111 Q CA 1.324 57.131 55.803 0.006 0.000 0.840 111 Q CB 0.090 28.842 28.738 0.024 0.000 0.898 111 Q HN 0.314 nan 8.270 nan 0.000 0.424 112 N N -0.666 117.988 118.700 -0.076 0.000 2.142 112 N HA -0.148 4.596 4.740 0.007 0.000 0.186 112 N C 1.645 176.887 175.510 -0.447 0.000 1.023 112 N CA 1.122 54.056 53.050 -0.192 0.000 0.852 112 N CB -0.243 38.164 38.487 -0.133 0.000 0.998 112 N HN 0.301 nan 8.380 nan 0.000 0.424 113 Y N 1.840 121.981 120.300 -0.265 0.000 2.181 113 Y HA -0.131 4.423 4.550 0.006 0.000 0.288 113 Y C 2.746 178.439 175.900 -0.345 0.000 1.146 113 Y CA 1.184 59.058 58.100 -0.377 0.000 1.164 113 Y CB -0.826 37.534 38.460 -0.165 0.000 0.982 113 Y HN 0.043 nan 8.280 nan 0.000 0.515 114 T N -0.881 113.681 114.554 0.013 0.000 2.708 114 T HA -0.182 4.173 4.350 0.007 0.000 0.266 114 T C 2.236 176.856 174.700 -0.134 0.000 1.037 114 T CA 1.501 63.629 62.100 0.047 0.000 1.146 114 T CB -0.979 67.916 68.868 0.045 0.000 0.865 114 T HN 0.565 nan 8.240 nan 0.000 0.435 115 G N 1.424 109.976 108.800 -0.413 0.000 2.418 115 G HA2 -0.151 3.813 3.960 0.007 0.000 0.217 115 G HA3 -0.151 3.813 3.960 0.007 0.000 0.217 115 G C 1.528 175.872 174.900 -0.927 0.000 1.158 115 G CA 0.818 45.471 45.100 -0.746 0.000 0.771 115 G HN 0.406 nan 8.290 nan 0.000 0.545 116 L N -0.200 120.394 121.223 -1.049 0.000 2.017 116 L HA 0.110 4.454 4.340 0.007 0.000 0.208 116 L C 2.494 179.220 176.870 -0.240 0.000 1.073 116 L CA 1.582 56.090 54.840 -0.553 0.000 0.745 116 L CB -0.817 40.887 42.059 -0.591 0.000 0.894 116 L HN 0.174 nan 8.230 nan 0.000 0.432 117 F N -0.057 119.837 119.950 -0.094 0.000 2.171 117 F HA -0.166 4.365 4.527 0.006 0.000 0.300 117 F C 2.644 178.445 175.800 0.003 0.000 1.090 117 F CA 1.403 59.394 58.000 -0.015 0.000 1.293 117 F CB -0.865 38.131 39.000 -0.006 0.000 1.013 117 F HN 0.243 nan 8.300 nan 0.000 0.486 118 Q N -0.324 119.557 119.800 0.135 0.000 2.046 118 Q HA -0.117 4.227 4.340 0.007 0.000 0.200 118 Q C 2.555 178.627 176.000 0.119 0.000 0.975 118 Q CA 1.366 57.232 55.803 0.106 0.000 0.836 118 Q CB -0.461 28.313 28.738 0.061 0.000 0.896 118 Q HN 0.397 nan 8.270 nan 0.000 0.428 119 A N 1.229 124.112 122.820 0.105 0.000 1.933 119 A HA -0.221 4.103 4.320 0.007 0.000 0.218 119 A C 2.016 179.697 177.584 0.162 0.000 1.175 119 A CA 1.549 53.673 52.037 0.146 0.000 0.628 119 A CB -0.469 18.648 19.000 0.195 0.000 0.814 119 A HN 0.224 nan 8.150 nan 0.000 0.444 120 R N -0.870 119.725 120.500 0.160 0.000 2.075 120 R HA -0.096 4.248 4.340 0.007 0.000 0.232 120 R C 2.167 178.685 176.300 0.363 0.000 1.126 120 R CA 1.891 58.131 56.100 0.232 0.000 0.963 120 R CB -0.605 29.833 30.300 0.229 0.000 0.858 120 R HN 0.465 nan 8.270 nan 0.000 0.435 121 T N 1.061 115.780 114.554 0.276 0.000 2.665 121 T HA -0.181 4.174 4.350 0.007 0.000 0.268 121 T C 1.483 176.322 174.700 0.231 0.000 1.035 121 T CA 1.821 64.064 62.100 0.240 0.000 1.151 121 T CB -0.196 68.767 68.868 0.159 0.000 0.862 121 T HN 0.428 nan 8.240 nan 0.000 0.438 122 E N -0.042 120.274 120.200 0.193 0.000 2.051 122 E HA -0.094 4.260 4.350 0.007 0.000 0.192 122 E C 1.964 178.656 176.600 0.153 0.000 0.991 122 E CA 0.923 57.413 56.400 0.151 0.000 0.799 122 E CB -0.302 29.476 29.700 0.131 0.000 0.748 122 E HN 0.491 nan 8.360 nan 0.000 0.449 123 F N 0.659 120.611 119.950 0.003 0.000 2.095 123 F HA -0.287 4.246 4.527 0.010 0.000 0.298 123 F C 1.938 177.634 175.800 -0.174 0.000 1.104 123 F CA 1.622 59.540 58.000 -0.137 0.000 1.232 123 F CB -0.274 38.566 39.000 -0.265 0.000 0.987 123 F HN -0.002 nan 8.300 nan 0.000 0.475 124 Y N -0.025 120.414 120.300 0.231 0.000 2.263 124 Y HA 0.009 4.563 4.550 0.006 0.000 0.292 124 Y C 2.547 178.514 175.900 0.112 0.000 1.130 124 Y CA 0.952 59.136 58.100 0.139 0.000 1.179 124 Y CB -1.266 37.295 38.460 0.169 0.000 0.998 124 Y HN 0.151 nan 8.280 nan 0.000 0.532 125 A N 0.683 123.633 122.820 0.217 0.000 1.883 125 A HA -0.253 4.071 4.320 0.007 0.000 0.217 125 A C 2.048 179.672 177.584 0.066 0.000 1.186 125 A CA 2.151 54.262 52.037 0.124 0.000 0.624 125 A CB -0.763 18.293 19.000 0.094 0.000 0.822 125 A HN 0.428 nan 8.150 nan 0.000 0.444 126 N N -1.110 117.604 118.700 0.023 0.000 2.223 126 N HA -0.130 4.614 4.740 0.007 0.000 0.185 126 N C 1.333 176.834 175.510 -0.016 0.000 1.016 126 N CA 1.353 54.390 53.050 -0.021 0.000 0.863 126 N CB -0.616 37.821 38.487 -0.083 0.000 0.983 126 N HN 0.549 nan 8.380 nan 0.000 0.429 127 F N 2.220 122.046 119.950 -0.207 0.000 2.102 127 F HA -0.171 4.362 4.527 0.010 0.000 0.298 127 F C 1.674 177.486 175.800 0.020 0.000 1.105 127 F CA 1.442 59.347 58.000 -0.159 0.000 1.239 127 F CB -0.254 38.626 39.000 -0.200 0.000 0.991 127 F HN -0.073 nan 8.300 nan 0.000 0.474 128 D N -0.376 119.997 120.400 -0.045 0.000 2.097 128 D HA -0.154 4.490 4.640 0.007 0.000 0.195 128 D C 2.314 178.517 176.300 -0.162 0.000 0.989 128 D CA 2.140 56.060 54.000 -0.134 0.000 0.827 128 D CB -0.894 39.900 40.800 -0.010 0.000 0.966 128 D HN 0.289 nan 8.370 nan 0.000 0.456 129 T N 0.090 114.570 114.554 -0.124 0.000 2.788 129 T HA -0.204 4.150 4.350 0.007 0.000 0.268 129 T C 1.802 176.358 174.700 -0.240 0.000 1.044 129 T CA 0.955 62.920 62.100 -0.224 0.000 1.139 129 T CB -0.530 68.224 68.868 -0.191 0.000 0.867 129 T HN 0.218 nan 8.240 nan 0.000 0.454 130 Y N 1.842 122.023 120.300 -0.198 0.000 2.165 130 Y HA -0.088 4.468 4.550 0.009 0.000 0.286 130 Y C 1.978 177.794 175.900 -0.141 0.000 1.155 130 Y CA 1.114 59.157 58.100 -0.095 0.000 1.164 130 Y CB -0.510 37.870 38.460 -0.133 0.000 0.978 130 Y HN 0.121 nan 8.280 nan 0.000 0.513 131 L N -0.896 120.202 121.223 -0.208 0.000 2.093 131 L HA -0.210 4.134 4.340 0.007 0.000 0.208 131 L C 2.819 179.548 176.870 -0.237 0.000 1.085 131 L CA 1.513 56.193 54.840 -0.266 0.000 0.755 131 L CB -0.821 41.077 42.059 -0.269 0.000 0.904 131 L HN 0.269 nan 8.230 nan 0.000 0.435 132 S N -0.748 114.811 115.700 -0.235 0.000 2.356 132 S HA -0.216 4.258 4.470 0.007 0.000 0.223 132 S C 2.100 176.592 174.600 -0.181 0.000 1.032 132 S CA 1.170 59.238 58.200 -0.220 0.000 1.005 132 S CB -0.301 62.729 63.200 -0.284 0.000 0.867 132 S HN 0.321 nan 8.310 nan 0.000 0.449 133 Y N 1.920 122.108 120.300 -0.187 0.000 2.114 133 Y HA -0.064 4.480 4.550 -0.010 0.000 0.282 133 Y C 2.288 178.049 175.900 -0.232 0.000 1.165 133 Y CA 0.990 58.975 58.100 -0.192 0.000 1.148 133 Y CB -0.860 37.476 38.460 -0.206 0.000 0.972 133 Y HN 0.247 nan 8.280 nan 0.000 0.504 134 L N -0.373 120.743 121.223 -0.178 0.000 2.042 134 L HA -0.282 4.062 4.340 0.007 0.000 0.210 134 L C 2.346 179.139 176.870 -0.128 0.000 1.076 134 L CA 1.577 56.285 54.840 -0.219 0.000 0.749 134 L CB -0.550 41.303 42.059 -0.343 0.000 0.893 134 L HN 0.152 nan 8.230 nan 0.000 0.432 135 K N 0.274 120.605 120.400 -0.115 0.000 2.113 135 K HA -0.196 4.128 4.320 0.007 0.000 0.208 135 K C 1.702 178.271 176.600 -0.052 0.000 1.047 135 K CA 1.415 57.656 56.287 -0.076 0.000 0.928 135 K CB -0.022 32.434 32.500 -0.074 0.000 0.716 135 K HN 0.254 nan 8.250 nan 0.000 0.446 136 K N 0.440 120.818 120.400 -0.038 0.000 2.458 136 K HA 0.065 4.389 4.320 0.007 0.000 0.194 136 K C -0.321 176.268 176.600 -0.019 0.000 1.024 136 K CA 0.068 56.347 56.287 -0.014 0.000 1.108 136 K CB 0.578 33.090 32.500 0.021 0.000 0.846 136 K HN -0.048 nan 8.250 nan 0.000 0.518 137 K N 0.685 121.061 120.400 -0.040 0.000 3.209 137 K HA -0.182 4.142 4.320 0.007 0.000 0.289 137 K C -0.529 176.037 176.600 -0.057 0.000 1.191 137 K CA 0.824 57.080 56.287 -0.050 0.000 0.851 137 K CB -1.946 30.531 32.500 -0.039 0.000 1.242 137 K HN 0.269 nan 8.250 nan 0.000 0.480 138 D N 1.417 121.784 120.400 -0.056 0.000 2.631 138 D HA 0.176 4.820 4.640 0.007 0.000 0.227 138 D C 1.379 177.585 176.300 -0.156 0.000 1.146 138 D CA 0.171 54.112 54.000 -0.097 0.000 1.009 138 D CB 0.279 41.033 40.800 -0.076 0.000 1.057 138 D HN 0.046 nan 8.370 nan 0.000 0.509 139 V N 1.013 120.854 119.914 -0.122 0.000 2.626 139 V HA -0.146 3.978 4.120 0.007 0.000 0.252 139 V C 1.930 177.953 176.094 -0.119 0.000 1.067 139 V CA 1.527 63.758 62.300 -0.115 0.000 1.081 139 V CB -1.005 30.772 31.823 -0.075 0.000 0.686 139 V HN 0.269 nan 8.190 nan 0.000 0.468 140 T N 1.232 115.705 114.554 -0.134 0.000 2.674 140 T HA -0.128 4.226 4.350 0.007 0.000 0.265 140 T C 1.927 176.513 174.700 -0.190 0.000 1.039 140 T CA 2.049 64.071 62.100 -0.130 0.000 1.150 140 T CB -0.487 68.310 68.868 -0.118 0.000 0.864 140 T HN 0.524 nan 8.240 nan 0.000 0.427 141 N N 1.103 119.592 118.700 -0.351 0.000 2.216 141 N HA 0.067 4.811 4.740 0.007 0.000 0.183 141 N C 2.144 177.394 175.510 -0.434 0.000 1.017 141 N CA 1.097 53.798 53.050 -0.583 0.000 0.861 141 N CB -0.455 37.241 38.487 -1.319 0.000 0.986 141 N HN 0.388 nan 8.380 nan 0.000 0.428 142 A N 1.394 124.031 122.820 -0.305 0.000 1.883 142 A HA -0.227 4.097 4.320 0.007 0.000 0.217 142 A C 2.340 180.023 177.584 0.165 0.000 1.186 142 A CA 2.329 54.334 52.037 -0.053 0.000 0.624 142 A CB -0.808 18.002 19.000 -0.318 0.000 0.822 142 A HN 0.302 nan 8.150 nan 0.000 0.444 143 K N 0.207 120.638 120.400 0.051 0.000 2.097 143 K HA -0.148 4.176 4.320 0.007 0.000 0.206 143 K C 2.016 178.647 176.600 0.052 0.000 1.049 143 K CA 1.983 58.316 56.287 0.077 0.000 0.933 143 K CB -0.637 31.882 32.500 0.030 0.000 0.717 143 K HN 0.688 nan 8.250 nan 0.000 0.442 144 K N -0.126 120.279 120.400 0.009 0.000 2.057 144 K HA -0.013 4.312 4.320 0.007 0.000 0.207 144 K C 2.207 178.824 176.600 0.028 0.000 1.049 144 K CA 1.525 57.816 56.287 0.007 0.000 0.931 144 K CB -0.320 32.162 32.500 -0.030 0.000 0.714 144 K HN 0.108 nan 8.250 nan 0.000 0.440 145 L N 0.938 122.203 121.223 0.071 0.000 2.141 145 L HA -0.092 4.252 4.340 0.007 0.000 0.209 145 L C 1.955 178.789 176.870 -0.060 0.000 1.094 145 L CA 1.111 55.999 54.840 0.080 0.000 0.763 145 L CB -0.442 41.757 42.059 0.232 0.000 0.908 145 L HN 0.134 nan 8.230 nan 0.000 0.437 146 L N -0.743 120.425 121.223 -0.093 0.000 2.027 146 L HA -0.181 4.163 4.340 0.007 0.000 0.206 146 L C 2.038 178.694 176.870 -0.355 0.000 1.074 146 L CA 1.816 56.425 54.840 -0.385 0.000 0.745 146 L CB -0.934 40.937 42.059 -0.315 0.000 0.898 146 L HN 0.253 nan 8.230 nan 0.000 0.433 147 D N -0.811 119.547 120.400 -0.071 0.000 2.144 147 D HA -0.148 4.496 4.640 0.007 0.000 0.199 147 D C 2.357 178.690 176.300 0.056 0.000 0.984 147 D CA 1.504 55.562 54.000 0.096 0.000 0.834 147 D CB -0.212 40.653 40.800 0.110 0.000 0.955 147 D HN 0.272 nan 8.370 nan 0.000 0.465 148 V N 1.373 121.289 119.914 0.003 0.000 2.343 148 V HA -0.235 3.889 4.120 0.007 0.000 0.247 148 V C 1.970 178.067 176.094 0.006 0.000 1.051 148 V CA 1.501 63.810 62.300 0.016 0.000 1.036 148 V CB -0.434 31.398 31.823 0.014 0.000 0.654 148 V HN 0.119 nan 8.190 nan 0.000 0.451 149 N N -1.018 117.620 118.700 -0.103 0.000 2.270 149 N HA -0.108 4.636 4.740 0.007 0.000 0.181 149 N C 1.627 177.165 175.510 0.046 0.000 1.016 149 N CA 1.007 54.004 53.050 -0.088 0.000 0.870 149 N CB -0.355 37.865 38.487 -0.446 0.000 0.979 149 N HN 0.521 nan 8.380 nan 0.000 0.431 150 Y N 1.512 121.816 120.300 0.005 0.000 2.165 150 Y HA -0.132 4.422 4.550 0.008 0.000 0.286 150 Y C 2.338 178.245 175.900 0.011 0.000 1.155 150 Y CA 1.121 59.218 58.100 -0.005 0.000 1.164 150 Y CB -0.578 37.857 38.460 -0.043 0.000 0.978 150 Y HN 0.189 nan 8.280 nan 0.000 0.513 151 Q N -0.234 119.670 119.800 0.173 0.000 2.061 151 Q HA -0.192 4.152 4.340 0.007 0.000 0.204 151 Q C 2.342 178.383 176.000 0.068 0.000 0.984 151 Q CA 1.761 57.619 55.803 0.092 0.000 0.846 151 Q CB -0.511 28.268 28.738 0.069 0.000 0.902 151 Q HN 0.473 nan 8.270 nan 0.000 0.421 152 L N 0.214 121.498 121.223 0.103 0.000 2.079 152 L HA -0.216 4.128 4.340 0.007 0.000 0.210 152 L C 2.691 179.569 176.870 0.014 0.000 1.081 152 L CA 1.043 55.945 54.840 0.104 0.000 0.752 152 L CB -0.515 41.672 42.059 0.214 0.000 0.896 152 L HN 0.231 nan 8.230 nan 0.000 0.433 153 S N -0.848 114.851 115.700 -0.002 0.000 2.359 153 S HA -0.224 4.251 4.470 0.007 0.000 0.224 153 S C 2.023 176.567 174.600 -0.094 0.000 1.035 153 S CA 2.170 60.276 58.200 -0.156 0.000 1.018 153 S CB -0.216 62.947 63.200 -0.062 0.000 0.876 153 S HN 0.419 nan 8.310 nan 0.000 0.448 154 T N 2.264 116.797 114.554 -0.034 0.000 2.746 154 T HA -0.041 4.313 4.350 0.007 0.000 0.267 154 T C 1.068 175.711 174.700 -0.095 0.000 1.039 154 T CA 0.998 63.066 62.100 -0.053 0.000 1.142 154 T CB -0.265 68.584 68.868 -0.031 0.000 0.866 154 T HN 0.579 nan 8.240 nan 0.000 0.444 158 E N 0.705 120.838 120.200 -0.112 0.000 2.047 158 E HA -0.082 4.272 4.350 0.007 0.000 0.191 158 E C 1.180 177.695 176.600 -0.141 0.000 0.987 158 E CA 1.309 57.618 56.400 -0.151 0.000 0.799 158 E CB -0.161 29.393 29.700 -0.243 0.000 0.752 158 E HN 0.501 nan 8.360 nan 0.000 0.449 159 Y N 1.347 121.569 120.300 -0.130 0.000 2.165 159 Y HA -0.240 4.313 4.550 0.006 0.000 0.286 159 Y C 2.386 178.117 175.900 -0.283 0.000 1.155 159 Y CA 1.438 59.419 58.100 -0.198 0.000 1.164 159 Y CB -0.373 37.953 38.460 -0.224 0.000 0.978 159 Y HN -0.048 nan 8.280 nan 0.000 0.513 160 K N 0.056 120.401 120.400 -0.092 0.000 2.002 160 K HA -0.296 4.028 4.320 0.007 0.000 0.209 160 K C 2.249 178.748 176.600 -0.168 0.000 1.048 160 K CA 1.824 57.978 56.287 -0.221 0.000 0.930 160 K CB -0.183 32.258 32.500 -0.099 0.000 0.714 160 K HN 0.148 nan 8.250 nan 0.000 0.438 161 Q N 1.057 120.864 119.800 0.012 0.000 2.124 161 Q HA -0.133 4.211 4.340 0.007 0.000 0.202 161 Q C 1.643 177.680 176.000 0.061 0.000 0.977 161 Q CA 1.851 57.733 55.803 0.131 0.000 0.850 161 Q CB -0.251 28.545 28.738 0.097 0.000 0.901 161 Q HN 0.370 nan 8.270 nan 0.000 0.429 162 N N -0.008 118.678 118.700 -0.023 0.000 2.094 162 N HA -0.165 4.579 4.740 0.007 0.000 0.191 162 N C 1.678 177.153 175.510 -0.058 0.000 1.023 162 N CA 1.624 54.657 53.050 -0.028 0.000 0.857 162 N CB -0.320 38.148 38.487 -0.031 0.000 1.013 162 N HN 0.359 nan 8.380 nan 0.000 0.426 163 I N -0.035 120.416 120.570 -0.198 0.000 2.179 163 I HA -0.262 3.912 4.170 0.007 0.000 0.242 163 I C 1.659 177.701 176.117 -0.124 0.000 1.088 163 I CA 0.968 62.097 61.300 -0.284 0.000 1.357 163 I CB -0.284 37.337 38.000 -0.633 0.000 1.051 163 I HN -0.040 nan 8.210 nan 0.000 0.409 164 F N 1.118 121.086 119.950 0.030 0.000 2.126 164 F HA -0.251 4.280 4.527 0.007 0.000 0.299 164 F C 2.314 178.176 175.800 0.103 0.000 1.096 164 F CA 1.396 59.464 58.000 0.113 0.000 1.255 164 F CB -0.982 38.078 39.000 0.099 0.000 0.997 164 F HN 0.122 nan 8.300 nan 0.000 0.479 165 D N 0.215 120.752 120.400 0.228 0.000 2.117 165 D HA -0.151 4.493 4.640 0.007 0.000 0.197 165 D C 2.489 178.846 176.300 0.095 0.000 0.987 165 D CA 1.185 55.263 54.000 0.130 0.000 0.829 165 D CB -0.518 40.329 40.800 0.078 0.000 0.961 165 D HN 0.238 nan 8.370 nan 0.000 0.460 166 I N 0.482 121.111 120.570 0.098 0.000 2.163 166 I HA -0.250 3.924 4.170 0.007 0.000 0.243 166 I C 2.362 178.603 176.117 0.208 0.000 1.085 166 I CA 0.833 62.206 61.300 0.122 0.000 1.347 166 I CB -0.136 37.915 38.000 0.085 0.000 1.044 166 I HN -0.021 nan 8.210 nan 0.000 0.408 167 L N -0.538 120.839 121.223 0.256 0.000 2.156 167 L HA -0.173 4.171 4.340 0.007 0.000 0.208 167 L C 2.705 179.740 176.870 0.275 0.000 1.095 167 L CA 0.907 55.986 54.840 0.399 0.000 0.770 167 L CB -0.580 41.780 42.059 0.501 0.000 0.914 167 L HN 0.243 nan 8.230 nan 0.000 0.439 168 S N 0.453 116.245 115.700 0.153 0.000 2.368 168 S HA -0.139 4.335 4.470 0.007 0.000 0.226 168 S C -0.242 174.315 174.600 -0.072 0.000 1.044 168 S CA 2.113 60.340 58.200 0.044 0.000 1.062 168 S CB -0.969 62.254 63.200 0.037 0.000 0.931 168 S HN 0.236 nan 8.310 nan 0.000 0.440 169 P HA -0.040 nan 4.420 nan 0.000 0.218 169 P C 0.907 178.006 177.300 -0.336 0.000 1.149 169 P CA 1.122 63.991 63.100 -0.384 0.000 0.817 169 P CB -0.270 31.047 31.700 -0.639 0.000 0.785 170 F N 0.537 120.558 119.950 0.119 0.000 2.234 170 F HA -0.051 4.480 4.527 0.007 0.000 0.296 170 F C 2.542 178.399 175.800 0.095 0.000 1.089 170 F CA 1.593 59.672 58.000 0.132 0.000 1.343 170 F CB -2.158 37.002 39.000 0.268 0.000 1.040 170 F HN -0.017 nan 8.300 nan 0.000 0.498 171 T N -2.035 112.659 114.554 0.233 0.000 2.867 171 T HA -0.197 4.157 4.350 0.007 0.000 0.268 171 T C 1.807 176.520 174.700 0.021 0.000 1.057 171 T CA 1.407 63.567 62.100 0.100 0.000 1.136 171 T CB -0.537 68.314 68.868 -0.030 0.000 0.874 171 T HN 0.402 nan 8.240 nan 0.000 0.466 172 E N 0.553 120.753 120.200 0.000 0.000 2.051 172 E HA -0.214 4.141 4.350 0.007 0.000 0.192 172 E C 2.486 179.088 176.600 0.004 0.000 0.991 172 E CA 1.005 57.394 56.400 -0.018 0.000 0.799 172 E CB -0.090 29.588 29.700 -0.036 0.000 0.748 172 E HN 0.365 nan 8.360 nan 0.000 0.449 173 Q N 0.035 119.854 119.800 0.031 0.000 2.135 173 Q HA -0.164 4.180 4.340 0.007 0.000 0.204 173 Q C 2.075 178.098 176.000 0.038 0.000 0.981 173 Q CA 1.539 57.370 55.803 0.047 0.000 0.856 173 Q CB -0.503 28.293 28.738 0.097 0.000 0.902 173 Q HN 0.398 nan 8.270 nan 0.000 0.425 174 A N 1.000 123.850 122.820 0.049 0.000 1.898 174 A HA -0.189 4.135 4.320 0.007 0.000 0.216 174 A C 2.016 179.606 177.584 0.010 0.000 1.181 174 A CA 1.433 53.487 52.037 0.029 0.000 0.620 174 A CB -0.422 18.604 19.000 0.043 0.000 0.819 174 A HN 0.416 nan 8.150 nan 0.000 0.442 175 E N -0.018 120.183 120.200 0.002 0.000 2.085 175 E HA -0.192 4.162 4.350 0.007 0.000 0.194 175 E C 1.903 178.494 176.600 -0.016 0.000 0.994 175 E CA 1.305 57.696 56.400 -0.015 0.000 0.801 175 E CB -0.362 29.320 29.700 -0.031 0.000 0.743 175 E HN 0.620 nan 8.360 nan 0.000 0.453 176 L N 0.483 121.699 121.223 -0.012 0.000 2.079 176 L HA -0.200 4.144 4.340 0.007 0.000 0.210 176 L C 2.450 179.314 176.870 -0.011 0.000 1.081 176 L CA 0.734 55.566 54.840 -0.013 0.000 0.752 176 L CB -0.374 41.681 42.059 -0.007 0.000 0.896 176 L HN 0.064 nan 8.230 nan 0.000 0.433 177 V N 0.011 119.922 119.914 -0.005 0.000 2.261 177 V HA -0.279 3.845 4.120 0.007 0.000 0.246 177 V C 2.285 178.374 176.094 -0.008 0.000 1.047 177 V CA 1.676 63.972 62.300 -0.006 0.000 1.015 177 V CB -0.368 31.453 31.823 -0.004 0.000 0.642 177 V HN 0.356 nan 8.190 nan 0.000 0.446 178 L N -0.800 120.418 121.223 -0.008 0.000 2.275 178 L HA -0.039 4.305 4.340 0.007 0.000 0.215 178 L C 1.773 178.635 176.870 -0.014 0.000 1.119 178 L CA 1.091 55.926 54.840 -0.008 0.000 0.790 178 L CB -0.235 41.822 42.059 -0.003 0.000 0.919 178 L HN 0.317 nan 8.230 nan 0.000 0.443 179 L N -1.420 119.791 121.223 -0.020 0.000 2.769 179 L HA 0.069 4.413 4.340 0.007 0.000 0.240 179 L C 1.959 178.812 176.870 -0.029 0.000 1.163 179 L CA -0.322 54.501 54.840 -0.029 0.000 0.962 179 L CB 0.699 42.734 42.059 -0.040 0.000 1.258 179 L HN -0.028 nan 8.230 nan 0.000 0.513 180 V N 0.412 120.314 119.914 -0.021 0.000 2.380 180 V HA -0.274 3.850 4.120 0.007 0.000 0.251 180 V C 1.337 177.418 176.094 -0.020 0.000 1.063 180 V CA 2.247 64.535 62.300 -0.019 0.000 1.055 180 V CB -0.001 31.814 31.823 -0.013 0.000 0.657 180 V HN 0.497 nan 8.190 nan 0.000 0.455 181 D N -0.043 120.347 120.400 -0.018 0.000 2.368 181 D HA 0.113 4.757 4.640 0.007 0.000 0.218 181 D C 0.299 176.588 176.300 -0.018 0.000 1.112 181 D CA 0.021 54.013 54.000 -0.015 0.000 0.834 181 D CB -0.238 40.557 40.800 -0.008 0.000 0.953 181 D HN 0.431 nan 8.370 nan 0.000 0.505 182 N N 2.061 120.743 118.700 -0.031 0.000 2.414 182 N HA 0.083 4.827 4.740 0.007 0.000 0.256 182 N C -1.632 173.832 175.510 -0.076 0.000 1.029 182 N CA -1.575 51.449 53.050 -0.044 0.000 0.948 182 N CB 2.122 40.578 38.487 -0.052 0.000 1.102 182 N HN -0.142 nan 8.380 nan 0.000 0.496 183 P HA -0.055 nan 4.420 nan 0.000 0.225 183 P C 0.714 177.875 177.300 -0.231 0.000 1.148 183 P CA 0.936 63.952 63.100 -0.140 0.000 0.779 183 P CB 0.442 32.062 31.700 -0.133 0.000 0.780 184 L N -0.620 120.450 121.223 -0.255 0.000 2.791 184 L HA 0.245 4.589 4.340 0.007 0.000 0.239 184 L C 2.352 179.099 176.870 -0.205 0.000 1.203 184 L CA -0.209 54.466 54.840 -0.274 0.000 1.002 184 L CB -0.346 41.528 42.059 -0.309 0.000 1.295 184 L HN -0.085 nan 8.230 nan 0.000 0.504 185 K N 1.790 122.101 120.400 -0.148 0.000 2.034 185 K HA -0.259 4.065 4.320 0.007 0.000 0.214 185 K C 2.118 178.646 176.600 -0.121 0.000 1.051 185 K CA 1.973 58.193 56.287 -0.113 0.000 0.931 185 K CB -0.032 32.420 32.500 -0.080 0.000 0.715 185 K HN 0.334 nan 8.250 nan 0.000 0.446 186 A N 0.699 123.443 122.820 -0.126 0.000 1.908 186 A HA -0.239 4.085 4.320 0.007 0.000 0.218 186 A C 2.072 179.563 177.584 -0.156 0.000 1.181 186 A CA 1.908 53.879 52.037 -0.111 0.000 0.627 186 A CB -0.639 18.307 19.000 -0.090 0.000 0.818 186 A HN 0.499 nan 8.150 nan 0.000 0.445 187 Q N 0.060 119.681 119.800 -0.299 0.000 2.046 187 Q HA 0.068 4.412 4.340 0.007 0.000 0.200 187 Q C 1.042 176.855 176.000 -0.312 0.000 0.975 187 Q CA 0.890 56.351 55.803 -0.569 0.000 0.836 187 Q CB -0.554 27.604 28.738 -0.968 0.000 0.896 187 Q HN 0.736 nan 8.270 nan 0.000 0.428 191 V N 3.533 123.478 119.914 0.053 0.000 2.295 191 V HA -0.097 4.027 4.120 0.007 0.000 0.246 191 V C 2.838 178.875 176.094 -0.095 0.000 1.049 191 V CA 2.488 64.667 62.300 -0.202 0.000 1.024 191 V CB -0.946 30.579 31.823 -0.497 0.000 0.648 191 V HN 0.477 nan 8.190 nan 0.000 0.447 192 R N 0.124 120.584 120.500 -0.068 0.000 2.096 192 R HA -0.091 4.253 4.340 0.007 0.000 0.235 192 R C 1.483 177.779 176.300 -0.007 0.000 1.127 192 R CA 0.781 56.856 56.100 -0.042 0.000 0.968 192 R CB -0.224 30.036 30.300 -0.066 0.000 0.861 192 R HN 0.328 nan 8.270 nan 0.000 0.440 196 S N 1.864 117.585 115.700 0.036 0.000 2.370 196 S HA 0.019 4.493 4.470 0.007 0.000 0.226 196 S C 1.054 175.591 174.600 -0.105 0.000 1.033 196 S CA 1.720 59.883 58.200 -0.061 0.000 1.011 196 S CB -0.541 62.630 63.200 -0.048 0.000 0.852 196 S HN 0.799 nan 8.310 nan 0.000 0.457 200 S N 0.829 116.433 115.700 -0.161 0.000 2.368 200 S HA -0.037 4.437 4.470 0.007 0.000 0.225 200 S C 1.796 176.409 174.600 0.023 0.000 1.030 200 S CA 1.231 59.398 58.200 -0.055 0.000 0.999 200 S CB -0.088 63.092 63.200 -0.034 0.000 0.844 200 S HN 0.320 nan 8.310 nan 0.000 0.459 201 I N 1.198 121.795 120.570 0.044 0.000 2.252 201 I HA -0.171 4.003 4.170 0.007 0.000 0.245 201 I C 2.185 178.408 176.117 0.176 0.000 1.102 201 I CA 0.972 62.349 61.300 0.127 0.000 1.385 201 I CB -0.346 37.780 38.000 0.209 0.000 1.064 201 I HN 0.296 nan 8.210 nan 0.000 0.414 202 L N 0.554 121.861 121.223 0.141 0.000 2.012 202 L HA -0.263 4.081 4.340 0.007 0.000 0.210 202 L C 2.293 179.358 176.870 0.326 0.000 1.073 202 L CA 1.422 56.384 54.840 0.202 0.000 0.748 202 L CB -0.848 41.211 42.059 0.001 0.000 0.891 202 L HN 0.339 nan 8.230 nan 0.000 0.431 203 N N -0.147 118.659 118.700 0.177 0.000 2.223 203 N HA -0.170 4.574 4.740 0.007 0.000 0.185 203 N C 1.709 177.289 175.510 0.117 0.000 1.016 203 N CA 1.014 54.152 53.050 0.146 0.000 0.863 203 N CB -0.324 38.218 38.487 0.092 0.000 0.983 203 N HN 0.149 nan 8.380 nan 0.000 0.429 204 L N -0.133 121.166 121.223 0.127 0.000 2.072 204 L HA -0.044 4.300 4.340 0.007 0.000 0.205 204 L C 2.028 178.966 176.870 0.114 0.000 1.079 204 L CA 1.338 56.235 54.840 0.096 0.000 0.752 204 L CB -1.079 41.038 42.059 0.096 0.000 0.906 204 L HN 0.121 nan 8.230 nan 0.000 0.436 205 Y N 0.399 120.777 120.300 0.130 0.000 2.224 205 Y HA -0.167 4.388 4.550 0.008 0.000 0.289 205 Y C 2.265 178.310 175.900 0.241 0.000 1.146 205 Y CA 1.398 59.614 58.100 0.193 0.000 1.182 205 Y CB -0.416 38.178 38.460 0.224 0.000 0.983 205 Y HN 0.219 nan 8.280 nan 0.000 0.524 206 A N 0.073 122.957 122.820 0.106 0.000 2.248 206 A HA -0.105 4.219 4.320 0.007 0.000 0.210 206 A C 1.511 178.832 177.584 -0.439 0.000 1.174 206 A CA 0.531 52.438 52.037 -0.218 0.000 0.750 206 A CB -0.746 18.124 19.000 -0.216 0.000 0.780 206 A HN 0.305 nan 8.150 nan 0.000 0.478 207 R N 0.774 121.085 120.500 -0.314 0.000 4.164 207 R HA 0.138 4.482 4.340 0.007 0.000 0.195 207 R C 1.308 177.362 176.300 -0.410 0.000 1.712 207 R CA 0.252 56.183 56.100 -0.281 0.000 1.457 207 R CB -0.775 29.436 30.300 -0.148 0.000 1.387 207 R HN 0.531 nan 8.270 nan 0.000 0.785 208 K N 0.180 120.152 120.400 -0.714 0.000 2.089 208 K HA -0.256 4.068 4.320 0.007 0.000 0.210 208 K C 0.430 176.679 176.600 -0.586 0.000 1.048 208 K CA 2.034 57.781 56.287 -0.900 0.000 0.926 208 K CB 0.006 31.750 32.500 -1.259 0.000 0.714 208 K HN 0.659 nan 8.250 nan 0.000 0.448 209 H N -1.512 117.413 119.070 -0.242 0.000 2.548 209 H HA 0.202 4.763 4.556 0.008 0.000 0.265 209 H C 0.385 175.570 175.328 -0.240 0.000 0.969 209 H CA -0.014 55.902 56.048 -0.221 0.000 1.155 209 H CB 0.619 30.284 29.762 -0.162 0.000 1.394 209 H HN -0.008 nan 8.280 nan 0.000 0.570 213 G N 2.092 110.903 108.800 0.019 0.000 2.491 213 G HA2 -0.206 3.758 3.960 0.007 0.000 0.218 213 G HA3 -0.206 3.758 3.960 0.007 0.000 0.218 213 G C -0.879 174.036 174.900 0.026 0.000 1.180 213 G CA 1.034 46.154 45.100 0.033 0.000 0.774 213 G HN 0.366 nan 8.290 nan 0.000 0.562 214 P HA -0.030 nan 4.420 nan 0.000 0.218 214 P C 1.805 179.114 177.300 0.015 0.000 1.149 214 P CA 1.038 64.145 63.100 0.011 0.000 0.817 214 P CB -0.039 31.664 31.700 0.005 0.000 0.785 215 R N -0.177 120.332 120.500 0.016 0.000 2.092 215 R HA -0.037 4.307 4.340 0.007 0.000 0.231 215 R C 2.167 178.486 176.300 0.033 0.000 1.119 215 R CA 1.023 57.135 56.100 0.020 0.000 0.970 215 R CB -0.725 29.585 30.300 0.015 0.000 0.864 215 R HN 0.128 nan 8.270 nan 0.000 0.440 216 I N 1.163 121.760 120.570 0.045 0.000 2.208 216 I HA -0.303 3.871 4.170 0.007 0.000 0.245 216 I C 1.492 177.631 176.117 0.038 0.000 1.097 216 I CA 1.384 62.719 61.300 0.059 0.000 1.363 216 I CB -0.310 37.742 38.000 0.086 0.000 1.051 216 I HN 0.184 nan 8.210 nan 0.000 0.413 217 D N 0.579 120.995 120.400 0.026 0.000 2.144 217 D HA -0.166 4.478 4.640 0.007 0.000 0.199 217 D C 2.025 178.335 176.300 0.016 0.000 0.984 217 D CA 1.051 55.059 54.000 0.014 0.000 0.834 217 D CB -0.306 40.499 40.800 0.009 0.000 0.955 217 D HN 0.181 nan 8.370 nan 0.000 0.465 218 L N 1.095 122.329 121.223 0.018 0.000 2.017 218 L HA -0.133 4.211 4.340 0.007 0.000 0.208 218 L C 1.855 178.738 176.870 0.023 0.000 1.073 218 L CA 1.711 56.561 54.840 0.017 0.000 0.745 218 L CB -0.266 41.802 42.059 0.015 0.000 0.894 218 L HN -0.202 nan 8.230 nan 0.000 0.432 219 K N -0.805 119.613 120.400 0.031 0.000 2.148 219 K HA 0.002 4.326 4.320 0.007 0.000 0.204 219 K C 2.111 178.740 176.600 0.047 0.000 1.050 219 K CA 1.253 57.564 56.287 0.039 0.000 0.942 219 K CB -0.659 31.871 32.500 0.049 0.000 0.724 219 K HN 0.275 nan 8.250 nan 0.000 0.446 220 V N 1.643 121.583 119.914 0.045 0.000 2.407 220 V HA -0.215 3.909 4.120 0.007 0.000 0.248 220 V C 2.434 178.546 176.094 0.030 0.000 1.055 220 V CA 1.890 64.216 62.300 0.043 0.000 1.049 220 V CB -0.733 31.099 31.823 0.016 0.000 0.662 220 V HN 0.263 nan 8.190 nan 0.000 0.455 221 A N -0.426 122.406 122.820 0.021 0.000 1.930 221 A HA -0.204 4.121 4.320 0.007 0.000 0.217 221 A C 2.169 179.764 177.584 0.017 0.000 1.175 221 A CA 1.644 53.690 52.037 0.015 0.000 0.627 221 A CB -0.373 18.633 19.000 0.010 0.000 0.815 221 A HN 0.616 nan 8.150 nan 0.000 0.443 222 E N -0.695 119.518 120.200 0.021 0.000 2.051 222 E HA -0.181 4.173 4.350 0.007 0.000 0.192 222 E C 1.928 178.543 176.600 0.025 0.000 0.991 222 E CA 1.166 57.578 56.400 0.021 0.000 0.799 222 E CB -0.264 29.448 29.700 0.021 0.000 0.748 222 E HN 0.467 nan 8.360 nan 0.000 0.449 223 L N 1.139 122.382 121.223 0.034 0.000 2.042 223 L HA -0.183 4.161 4.340 0.007 0.000 0.210 223 L C 2.205 179.091 176.870 0.026 0.000 1.076 223 L CA 1.948 56.810 54.840 0.037 0.000 0.749 223 L CB -0.796 41.302 42.059 0.065 0.000 0.893 223 L HN 0.061 nan 8.230 nan 0.000 0.432 224 T N -0.477 114.091 114.554 0.023 0.000 2.684 224 T HA -0.216 4.138 4.350 0.007 0.000 0.267 224 T C 1.884 176.590 174.700 0.011 0.000 1.036 224 T CA 1.802 63.909 62.100 0.012 0.000 1.148 224 T CB -0.163 68.710 68.868 0.008 0.000 0.863 224 T HN 0.350 nan 8.240 nan 0.000 0.436 225 K N 0.882 121.290 120.400 0.013 0.000 2.063 225 K HA -0.141 4.183 4.320 0.007 0.000 0.208 225 K C 2.639 179.250 176.600 0.019 0.000 1.048 225 K CA 1.371 57.666 56.287 0.014 0.000 0.928 225 K CB -0.165 32.343 32.500 0.013 0.000 0.713 225 K HN 0.432 nan 8.250 nan 0.000 0.442 226 Q N 0.467 120.281 119.800 0.024 0.000 2.084 226 Q HA -0.173 4.171 4.340 0.007 0.000 0.202 226 Q C 2.146 178.170 176.000 0.040 0.000 0.978 226 Q CA 1.196 57.021 55.803 0.036 0.000 0.844 226 Q CB -0.158 28.605 28.738 0.042 0.000 0.898 226 Q HN 0.173 nan 8.270 nan 0.000 0.426 227 L N 1.220 122.456 121.223 0.021 0.000 2.046 227 L HA -0.179 4.165 4.340 0.007 0.000 0.208 227 L C 1.398 178.274 176.870 0.010 0.000 1.077 227 L CA 1.906 56.748 54.840 0.003 0.000 0.747 227 L CB -0.510 41.533 42.059 -0.027 0.000 0.896 227 L HN 0.105 nan 8.230 nan 0.000 0.432 228 D N 0.055 120.462 120.400 0.011 0.000 2.123 228 D HA -0.197 4.447 4.640 0.007 0.000 0.196 228 D C 2.193 178.509 176.300 0.025 0.000 0.992 228 D CA 1.639 55.647 54.000 0.013 0.000 0.833 228 D CB -0.243 40.563 40.800 0.010 0.000 0.954 228 D HN 0.510 nan 8.370 nan 0.000 0.455 229 A N 1.014 123.853 122.820 0.032 0.000 1.902 229 A HA -0.045 4.279 4.320 0.007 0.000 0.217 229 A C 2.335 179.958 177.584 0.065 0.000 1.181 229 A CA 2.272 54.333 52.037 0.041 0.000 0.623 229 A CB -0.735 18.288 19.000 0.038 0.000 0.818 229 A HN 0.240 nan 8.150 nan 0.000 0.443 230 A N -0.147 122.726 122.820 0.088 0.000 1.902 230 A HA -0.173 4.151 4.320 0.007 0.000 0.217 230 A C 2.070 179.736 177.584 0.137 0.000 1.181 230 A CA 1.831 53.962 52.037 0.158 0.000 0.623 230 A CB -0.433 18.665 19.000 0.164 0.000 0.818 230 A HN 0.541 nan 8.150 nan 0.000 0.443 231 K N -0.258 120.183 120.400 0.068 0.000 2.362 231 K HA -0.064 4.260 4.320 0.007 0.000 0.200 231 K C 1.556 178.187 176.600 0.053 0.000 1.046 231 K CA 1.182 57.498 56.287 0.048 0.000 0.952 231 K CB -0.057 32.452 32.500 0.015 0.000 0.753 231 K HN 0.456 nan 8.250 nan 0.000 0.466 232 K N 0.522 120.953 120.400 0.052 0.000 2.418 232 K HA 0.070 4.394 4.320 0.007 0.000 0.195 232 K C 0.382 177.010 176.600 0.046 0.000 1.035 232 K CA 0.149 56.461 56.287 0.041 0.000 1.003 232 K CB 0.084 32.602 32.500 0.030 0.000 0.793 232 K HN 0.061 nan 8.250 nan 0.000 0.494 233 L N 3.181 124.447 121.223 0.071 0.000 2.461 233 L HA 0.115 4.459 4.340 0.007 0.000 0.272 233 L C -1.678 175.219 176.870 0.045 0.000 1.197 233 L CA -1.777 53.095 54.840 0.053 0.000 0.836 233 L CB -0.183 41.914 42.059 0.065 0.000 1.105 233 L HN 0.024 nan 8.230 nan 0.000 0.477 234 P HA 0.133 nan 4.420 nan 0.000 0.276 234 P C -0.682 176.627 177.300 0.015 0.000 1.252 234 P CA -0.479 62.630 63.100 0.015 0.000 0.802 234 P CB 0.916 32.616 31.700 0.001 0.000 1.035 235 V N 1.423 121.352 119.914 0.025 0.000 2.585 235 V HA -0.011 4.114 4.120 0.007 0.000 0.296 235 V C 0.593 176.692 176.094 0.008 0.000 1.035 235 V CA 0.075 62.391 62.300 0.027 0.000 1.084 235 V CB 0.775 32.620 31.823 0.036 0.000 0.953 235 V HN 0.219 nan 8.190 nan 0.000 0.483 236 V N 5.763 125.673 119.914 -0.006 0.000 2.333 236 V HA 0.295 4.419 4.120 0.007 0.000 0.274 236 V C 0.373 176.521 176.094 0.089 0.000 1.028 236 V CA -0.871 61.421 62.300 -0.013 0.000 0.851 236 V CB 1.144 32.879 31.823 -0.146 0.000 1.000 236 V HN 0.851 nan 8.190 nan 0.000 0.456 237 N N 3.069 121.827 118.700 0.097 0.000 2.479 237 N HA 0.348 5.092 4.740 0.007 0.000 0.257 237 N C 1.245 176.859 175.510 0.174 0.000 1.232 237 N CA 1.271 54.384 53.050 0.105 0.000 0.920 237 N CB 1.018 39.539 38.487 0.057 0.000 1.105 237 N HN 1.046 nan 8.380 nan 0.000 0.444 238 G N 0.723 109.562 108.800 0.065 0.000 2.143 238 G HA2 -0.265 3.699 3.960 0.007 0.000 0.248 238 G HA3 -0.265 3.699 3.960 0.007 0.000 0.248 238 G C -0.289 174.420 174.900 -0.319 0.000 0.991 238 G CA 0.329 45.374 45.100 -0.091 0.000 0.689 238 G HN 0.782 nan 8.290 nan 0.000 0.522 239 H N -1.248 117.818 119.070 -0.008 0.000 2.716 239 H HA 0.382 4.942 4.556 0.007 0.000 0.230 239 H C 1.051 176.380 175.328 0.001 0.000 1.401 239 H CA 0.154 56.197 56.048 -0.009 0.000 1.168 239 H CB 0.690 30.440 29.762 -0.021 0.000 1.935 239 H HN 0.402 nan 8.280 nan 0.000 0.538 240 E N 0.980 121.219 120.200 0.065 0.000 2.051 240 E HA -0.117 4.237 4.350 0.007 0.000 0.192 240 E C 2.379 179.014 176.600 0.058 0.000 0.991 240 E CA 1.593 58.026 56.400 0.056 0.000 0.799 240 E CB -0.132 29.585 29.700 0.028 0.000 0.748 240 E HN 0.627 nan 8.360 nan 0.000 0.449 241 G N 0.239 109.067 108.800 0.045 0.000 2.446 241 G HA2 -0.241 3.723 3.960 0.007 0.000 0.217 241 G HA3 -0.241 3.723 3.960 0.007 0.000 0.217 241 G C 0.558 175.495 174.900 0.062 0.000 1.168 241 G CA 0.848 45.974 45.100 0.044 0.000 0.771 241 G HN 0.279 nan 8.290 nan 0.000 0.551 245 S N 0.936 116.692 115.700 0.093 0.000 2.402 245 S HA -0.121 4.353 4.470 0.007 0.000 0.229 245 S C 1.504 176.194 174.600 0.150 0.000 1.021 245 S CA 1.183 59.439 58.200 0.093 0.000 0.974 245 S CB -0.257 62.983 63.200 0.067 0.000 0.800 245 S HN 0.287 nan 8.310 nan 0.000 0.484 246 Y N 2.559 122.885 120.300 0.044 0.000 2.145 246 Y HA -0.163 4.391 4.550 0.007 0.000 0.286 246 Y C 2.352 178.329 175.900 0.128 0.000 1.145 246 Y CA 1.581 59.725 58.100 0.073 0.000 1.148 246 Y CB -0.584 37.895 38.460 0.031 0.000 0.981 246 Y HN 0.263 nan 8.280 nan 0.000 0.507 247 Q N -0.509 119.300 119.800 0.015 0.000 2.167 247 Q HA -0.123 4.221 4.340 0.007 0.000 0.202 247 Q C 2.474 178.433 176.000 -0.068 0.000 0.970 247 Q CA 1.077 56.831 55.803 -0.082 0.000 0.855 247 Q CB -0.324 28.417 28.738 0.005 0.000 0.911 247 Q HN 0.587 nan 8.270 nan 0.000 0.438 248 A N 0.860 123.678 122.820 -0.004 0.000 1.902 248 A HA -0.204 4.121 4.320 0.007 0.000 0.217 248 A C 1.855 179.434 177.584 -0.008 0.000 1.181 248 A CA 1.156 53.191 52.037 -0.002 0.000 0.623 248 A CB -0.758 18.257 19.000 0.026 0.000 0.818 248 A HN 0.448 nan 8.150 nan 0.000 0.443 249 F N 0.773 120.646 119.950 -0.129 0.000 2.102 249 F HA -0.161 4.370 4.527 0.007 0.000 0.298 249 F C 1.917 177.607 175.800 -0.183 0.000 1.105 249 F CA 1.776 59.687 58.000 -0.147 0.000 1.239 249 F CB -0.336 38.583 39.000 -0.136 0.000 0.991 249 F HN 0.142 nan 8.300 nan 0.000 0.474 250 L N -0.583 120.454 121.223 -0.310 0.000 2.042 250 L HA -0.256 4.088 4.340 0.007 0.000 0.210 250 L C 2.576 179.274 176.870 -0.286 0.000 1.076 250 L CA 1.546 56.160 54.840 -0.376 0.000 0.749 250 L CB -1.122 40.744 42.059 -0.322 0.000 0.893 250 L HN 0.133 nan 8.230 nan 0.000 0.432 251 S N -0.549 115.033 115.700 -0.197 0.000 2.370 251 S HA -0.254 4.221 4.470 0.007 0.000 0.226 251 S C 1.936 176.448 174.600 -0.146 0.000 1.033 251 S CA 1.407 59.526 58.200 -0.135 0.000 1.011 251 S CB -0.210 62.938 63.200 -0.088 0.000 0.852 251 S HN 0.473 nan 8.310 nan 0.000 0.457 252 Q N 0.150 119.835 119.800 -0.192 0.000 2.167 252 Q HA -0.031 4.313 4.340 0.007 0.000 0.202 252 Q C 2.269 178.150 176.000 -0.199 0.000 0.970 252 Q CA 1.074 56.774 55.803 -0.172 0.000 0.855 252 Q CB -0.249 28.388 28.738 -0.169 0.000 0.911 252 Q HN 0.375 nan 8.270 nan 0.000 0.438 253 V N 1.149 120.834 119.914 -0.383 0.000 2.343 253 V HA -0.287 3.837 4.120 0.007 0.000 0.247 253 V C 2.151 178.192 176.094 -0.088 0.000 1.051 253 V CA 2.165 64.276 62.300 -0.314 0.000 1.036 253 V CB -0.545 30.985 31.823 -0.489 0.000 0.654 253 V HN 0.406 nan 8.190 nan 0.000 0.451 254 E N 0.063 120.196 120.200 -0.111 0.000 2.085 254 E HA -0.227 4.127 4.350 0.007 0.000 0.194 254 E C 2.218 178.804 176.600 -0.024 0.000 0.994 254 E CA 1.898 58.265 56.400 -0.056 0.000 0.801 254 E CB -0.183 29.474 29.700 -0.072 0.000 0.743 254 E HN 0.612 nan 8.360 nan 0.000 0.453 255 T N 0.394 114.932 114.554 -0.027 0.000 2.720 255 T HA -0.187 4.168 4.350 0.007 0.000 0.268 255 T C 1.369 176.078 174.700 0.014 0.000 1.037 255 T CA 1.361 63.452 62.100 -0.015 0.000 1.144 255 T CB -0.459 68.398 68.868 -0.018 0.000 0.864 255 T HN 0.277 nan 8.240 nan 0.000 0.444 256 F N 1.451 121.339 119.950 -0.103 0.000 2.102 256 F HA -0.044 4.487 4.527 0.007 0.000 0.298 256 F C 1.982 177.729 175.800 -0.089 0.000 1.105 256 F CA 1.052 58.997 58.000 -0.091 0.000 1.239 256 F CB -0.374 38.578 39.000 -0.080 0.000 0.991 256 F HN 0.072 nan 8.300 nan 0.000 0.474 257 I N 0.488 121.117 120.570 0.099 0.000 2.163 257 I HA -0.359 3.815 4.170 0.007 0.000 0.243 257 I C 2.342 178.389 176.117 -0.115 0.000 1.085 257 I CA 1.692 62.986 61.300 -0.009 0.000 1.347 257 I CB -0.531 37.489 38.000 0.033 0.000 1.044 257 I HN 0.127 nan 8.210 nan 0.000 0.408 258 K N 0.241 120.585 120.400 -0.093 0.000 2.097 258 K HA -0.193 4.131 4.320 0.007 0.000 0.205 258 K C 2.174 178.684 176.600 -0.150 0.000 1.050 258 K CA 1.249 57.476 56.287 -0.100 0.000 0.938 258 K CB -0.167 32.291 32.500 -0.071 0.000 0.718 258 K HN 0.424 nan 8.250 nan 0.000 0.442 259 Q N 0.359 120.037 119.800 -0.204 0.000 2.084 259 Q HA -0.125 4.219 4.340 0.007 0.000 0.202 259 Q C 2.193 177.992 176.000 -0.335 0.000 0.978 259 Q CA 1.268 56.917 55.803 -0.256 0.000 0.844 259 Q CB -0.019 28.546 28.738 -0.288 0.000 0.898 259 Q HN 0.113 nan 8.270 nan 0.000 0.426 260 V N 1.307 120.954 119.914 -0.445 0.000 2.358 260 V HA -0.257 3.867 4.120 0.007 0.000 0.246 260 V C 2.056 178.005 176.094 -0.242 0.000 1.047 260 V CA 1.721 63.764 62.300 -0.427 0.000 1.035 260 V CB -0.436 31.111 31.823 -0.461 0.000 0.658 260 V HN 0.291 nan 8.190 nan 0.000 0.452 261 K N -0.145 120.147 120.400 -0.179 0.000 2.063 261 K HA -0.183 4.141 4.320 0.007 0.000 0.208 261 K C 2.314 178.853 176.600 -0.101 0.000 1.048 261 K CA 1.190 57.410 56.287 -0.111 0.000 0.928 261 K CB -0.192 32.257 32.500 -0.084 0.000 0.713 261 K HN 0.299 nan 8.250 nan 0.000 0.442 262 K N 0.656 120.984 120.400 -0.119 0.000 2.057 262 K HA -0.083 4.242 4.320 0.007 0.000 0.206 262 K C 2.173 178.712 176.600 -0.101 0.000 1.050 262 K CA 0.921 57.148 56.287 -0.100 0.000 0.935 262 K CB -0.465 31.972 32.500 -0.104 0.000 0.715 262 K HN -0.010 nan 8.250 nan 0.000 0.439 263 V N 1.800 121.624 119.914 -0.150 0.000 2.407 263 V HA -0.194 3.930 4.120 0.007 0.000 0.248 263 V C 2.328 178.389 176.094 -0.055 0.000 1.055 263 V CA 1.445 63.658 62.300 -0.144 0.000 1.049 263 V CB -0.388 31.242 31.823 -0.321 0.000 0.662 263 V HN 0.237 nan 8.190 nan 0.000 0.455 264 R N 0.104 120.569 120.500 -0.059 0.000 2.285 264 R HA -0.095 4.249 4.340 0.007 0.000 0.213 264 R C 1.921 178.219 176.300 -0.004 0.000 1.068 264 R CA 0.754 56.851 56.100 -0.004 0.000 1.004 264 R CB -0.322 29.969 30.300 -0.015 0.000 0.873 264 R HN 0.666 nan 8.270 nan 0.000 0.467 265 E N 0.162 120.349 120.200 -0.021 0.000 2.435 265 E HA -0.020 4.334 4.350 0.007 0.000 0.195 265 E C -0.017 176.580 176.600 -0.006 0.000 1.029 265 E CA 0.480 56.870 56.400 -0.015 0.000 0.865 265 E CB 0.266 29.950 29.700 -0.025 0.000 0.833 265 E HN 0.229 nan 8.360 nan 0.000 0.510 266 K N -0.259 120.142 120.400 0.001 0.000 2.098 266 K HA 0.271 4.595 4.320 0.007 0.000 0.257 266 K C 0.900 177.517 176.600 0.027 0.000 0.999 266 K CA -0.141 56.152 56.287 0.010 0.000 0.924 266 K CB 1.244 33.750 32.500 0.010 0.000 1.028 266 K HN -0.012 nan 8.250 nan 0.000 0.466 267 G N 0.551 109.364 108.800 0.022 0.000 3.088 267 G HA2 -0.020 3.944 3.960 0.007 0.000 0.217 267 G HA3 -0.020 3.944 3.960 0.007 0.000 0.217 267 G C -0.089 174.827 174.900 0.026 0.000 1.159 267 G CA 0.214 45.327 45.100 0.021 0.000 0.760 267 G HN 0.603 nan 8.290 nan 0.000 0.550 268 E N -0.946 119.278 120.200 0.041 0.000 2.352 268 E HA 0.310 4.664 4.350 0.007 0.000 0.280 268 E C -1.513 175.137 176.600 0.083 0.000 0.930 268 E CA -1.029 55.400 56.400 0.048 0.000 0.765 268 E CB 1.814 31.533 29.700 0.033 0.000 1.219 268 E HN 0.028 nan 8.360 nan 0.000 0.434 269 Y N 2.660 122.919 120.300 -0.070 0.000 2.805 269 Y HA 0.148 4.703 4.550 0.008 0.000 0.337 269 Y C -0.342 175.558 175.900 0.001 0.000 1.252 269 Y CA 0.974 59.008 58.100 -0.109 0.000 1.515 269 Y CB 0.611 38.877 38.460 -0.323 0.000 1.305 269 Y HN 0.391 nan 8.280 nan 0.000 0.600 270 S N 3.343 118.640 115.700 -0.673 0.000 2.549 270 S HA 0.289 4.763 4.470 0.007 0.000 0.280 270 S C -0.064 174.089 174.600 -0.745 0.000 1.109 270 S CA -0.836 57.056 58.200 -0.513 0.000 0.905 270 S CB 1.686 64.789 63.200 -0.161 0.000 1.081 270 S HN 0.725 nan 8.310 nan 0.000 0.477 271 D N 1.996 122.219 120.400 -0.295 0.000 2.182 271 D HA -0.039 4.605 4.640 0.007 0.000 0.201 271 D C 2.145 178.461 176.300 0.027 0.000 0.986 271 D CA 1.843 55.830 54.000 -0.021 0.000 0.847 271 D CB -0.510 40.360 40.800 0.116 0.000 0.942 271 D HN 0.738 nan 8.370 nan 0.000 0.467 272 A N 0.959 123.766 122.820 -0.022 0.000 1.902 272 A HA -0.191 4.133 4.320 0.007 0.000 0.217 272 A C 1.873 179.444 177.584 -0.021 0.000 1.181 272 A CA 1.661 53.696 52.037 -0.004 0.000 0.623 272 A CB -0.340 18.651 19.000 -0.016 0.000 0.818 272 A HN 0.044 nan 8.150 nan 0.000 0.443 273 D N -1.704 118.659 120.400 -0.061 0.000 2.117 273 D HA -0.148 4.496 4.640 0.007 0.000 0.198 273 D C 1.706 177.958 176.300 -0.079 0.000 0.982 273 D CA 1.538 55.474 54.000 -0.105 0.000 0.828 273 D CB -0.486 40.245 40.800 -0.116 0.000 0.967 273 D HN 0.593 nan 8.370 nan 0.000 0.464 274 Y N 1.805 122.093 120.300 -0.021 0.000 2.128 274 Y HA -0.162 4.393 4.550 0.008 0.000 0.284 274 Y C 0.694 176.641 175.900 0.078 0.000 1.154 274 Y CA 1.174 59.357 58.100 0.138 0.000 1.149 274 Y CB -0.059 38.582 38.460 0.303 0.000 0.976 274 Y HN -0.169 nan 8.280 nan 0.000 0.505 278 T N -2.545 111.937 114.554 -0.119 0.000 2.821 278 T HA -0.089 4.265 4.350 0.007 0.000 0.267 278 T C 1.728 176.501 174.700 0.121 0.000 1.046 278 T CA 1.716 63.797 62.100 -0.032 0.000 1.139 278 T CB -0.263 68.471 68.868 -0.223 0.000 0.871 278 T HN 0.173 nan 8.240 nan 0.000 0.454 279 S N 1.912 117.643 115.700 0.051 0.000 2.382 279 S HA 0.113 4.587 4.470 0.007 0.000 0.228 279 S C 2.602 177.242 174.600 0.066 0.000 1.027 279 S CA 0.926 59.157 58.200 0.052 0.000 0.991 279 S CB -0.788 62.427 63.200 0.025 0.000 0.823 279 S HN 0.779 nan 8.310 nan 0.000 0.469 280 A N 1.080 123.967 122.820 0.113 0.000 1.898 280 A HA -0.048 4.277 4.320 0.007 0.000 0.216 280 A C 1.877 179.552 177.584 0.152 0.000 1.181 280 A CA 1.339 53.465 52.037 0.149 0.000 0.620 280 A CB -0.800 18.337 19.000 0.227 0.000 0.819 280 A HN 0.505 nan 8.150 nan 0.000 0.442 281 F N 1.132 121.110 119.950 0.045 0.000 2.075 281 F HA -0.149 4.382 4.527 0.007 0.000 0.297 281 F C 2.212 177.983 175.800 -0.048 0.000 1.113 281 F CA 2.139 60.070 58.000 -0.114 0.000 1.218 281 F CB -0.284 38.628 39.000 -0.147 0.000 0.984 281 F HN 0.227 nan 8.300 nan 0.000 0.472 282 E N 0.128 120.175 120.200 -0.255 0.000 2.118 282 E HA -0.207 4.147 4.350 0.007 0.000 0.195 282 E C 2.305 178.767 176.600 -0.229 0.000 0.992 282 E CA 2.078 58.286 56.400 -0.319 0.000 0.804 282 E CB -1.033 28.623 29.700 -0.073 0.000 0.741 282 E HN 0.637 nan 8.360 nan 0.000 0.458 283 T N -0.574 113.905 114.554 -0.124 0.000 2.867 283 T HA -0.132 4.222 4.350 0.007 0.000 0.268 283 T C 2.168 176.818 174.700 -0.083 0.000 1.057 283 T CA 1.656 63.708 62.100 -0.079 0.000 1.136 283 T CB -0.342 68.504 68.868 -0.037 0.000 0.874 283 T HN 0.169 nan 8.240 nan 0.000 0.466 284 S N 2.880 118.509 115.700 -0.118 0.000 2.383 284 S HA -0.029 4.445 4.470 0.007 0.000 0.227 284 S C 2.079 176.734 174.600 0.093 0.000 1.026 284 S CA 0.900 59.082 58.200 -0.029 0.000 0.981 284 S CB -1.014 62.111 63.200 -0.125 0.000 0.818 284 S HN 0.850 nan 8.310 nan 0.000 0.472 285 I N -0.613 119.885 120.570 -0.120 0.000 3.793 285 I HA 0.451 4.626 4.170 0.007 0.000 0.315 285 I C 1.233 177.282 176.117 -0.113 0.000 1.275 285 I CA -0.381 60.836 61.300 -0.139 0.000 1.214 285 I CB -0.796 37.020 38.000 -0.308 0.000 1.018 285 I HN 0.320 nan 8.210 nan 0.000 0.439 286 I N 0.000 120.520 120.570 -0.083 0.000 2.984 286 I HA 0.000 4.174 4.170 0.007 0.000 0.288 286 I CA 0.000 61.266 61.300 -0.057 0.000 1.566 286 I CB 0.000 37.974 38.000 -0.044 0.000 1.214 286 I HN 0.000 nan 8.210 nan 0.000 0.494