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 1l0n_1_E DATA FIRST_RESID 1 DATA SEQUENCE SHTDIKVPDF SDYRRPEVLD STKSSKESSE ARKGFSYLVT ATTTVGVAYA DATA SEQUENCE AKNVVSQFVS SMSASADVLA MSKIEIKLSD IPEGKNMAFK WRGKPLFVRH DATA SEQUENCE RTKKEIDQEA AVEVSQLRDP QHDLERVKKP EWVILIGVCT HLGcVPIANA DATA SEQUENCE GDFGGYYCPc HGSHYDASGR IRKGPAPLNL EVPSYEFTSD DMVIVG 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.612 174.600 0.020 0.000 1.055 1 S CA 0.000 58.203 58.200 0.005 0.000 1.107 1 S CB 0.000 63.225 63.200 0.042 0.000 0.593 2 H N 1.352 120.425 119.070 0.005 0.000 2.547 2 H HA 0.218 4.774 4.556 -0.000 0.000 0.266 2 H C 1.369 176.701 175.328 0.007 0.000 0.988 2 H CA 1.385 57.437 56.048 0.006 0.000 1.147 2 H CB -0.779 28.986 29.762 0.005 0.000 1.365 2 H HN 0.468 nan 8.280 nan 0.000 0.589 3 T N -0.556 113.730 114.554 -0.446 0.000 3.035 3 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 3 T C 0.988 175.608 174.700 -0.132 0.000 1.109 3 T CA 0.765 62.668 62.100 -0.329 0.000 1.119 3 T CB -0.069 68.637 68.868 -0.270 0.000 0.900 3 T HN 0.220 nan 8.240 nan 0.000 0.503 4 D N 1.156 121.510 120.400 -0.077 0.000 2.363 4 D HA 0.140 4.780 4.640 -0.000 0.000 0.226 4 D C 0.416 176.709 176.300 -0.012 0.000 1.020 4 D CA 0.117 54.098 54.000 -0.031 0.000 0.892 4 D CB -0.294 40.498 40.800 -0.012 0.000 0.900 4 D HN 0.473 nan 8.370 nan 0.000 0.531 5 I N 2.181 122.745 120.570 -0.009 0.000 2.389 5 I HA -0.034 4.136 4.170 -0.000 0.000 0.295 5 I C 0.694 176.823 176.117 0.019 0.000 1.117 5 I CA -0.349 60.963 61.300 0.019 0.000 1.317 5 I CB 0.172 38.202 38.000 0.051 0.000 1.431 5 I HN -0.297 nan 8.210 nan 0.000 0.521 6 K N 5.458 125.871 120.400 0.022 0.000 2.293 6 K HA 0.327 4.647 4.320 -0.000 0.000 0.248 6 K C -0.419 176.209 176.600 0.047 0.000 1.094 6 K CA -0.193 56.112 56.287 0.029 0.000 0.824 6 K CB 0.172 32.688 32.500 0.027 0.000 1.106 6 K HN 0.419 nan 8.250 nan 0.000 0.514 7 V N -1.849 118.103 119.914 0.063 0.000 2.716 7 V HA 0.235 4.355 4.120 -0.000 0.000 0.284 7 V C -2.658 173.514 176.094 0.129 0.000 1.129 7 V CA -1.860 60.504 62.300 0.106 0.000 0.926 7 V CB 0.618 32.499 31.823 0.098 0.000 1.051 7 V HN 0.587 nan 8.190 nan 0.000 0.458 8 P HA 0.189 nan 4.420 nan 0.000 0.265 8 P C -0.273 177.082 177.300 0.093 0.000 1.187 8 P CA 0.264 63.388 63.100 0.040 0.000 0.766 8 P CB 0.453 32.106 31.700 -0.080 0.000 0.820 9 D N 0.572 120.997 120.400 0.041 0.000 2.424 9 D HA 0.043 4.683 4.640 -0.000 0.000 0.244 9 D C -0.399 175.938 176.300 0.063 0.000 1.134 9 D CA 0.157 54.220 54.000 0.104 0.000 0.881 9 D CB 0.178 41.011 40.800 0.055 0.000 1.191 9 D HN 0.216 nan 8.370 nan 0.000 0.445 10 F N 1.726 121.729 119.950 0.089 0.000 2.683 10 F HA 0.185 4.712 4.527 -0.000 0.000 0.306 10 F C 2.100 177.991 175.800 0.150 0.000 1.102 10 F CA -0.324 57.776 58.000 0.166 0.000 1.244 10 F CB 0.273 39.337 39.000 0.107 0.000 1.029 10 F HN 0.338 nan 8.300 nan 0.000 0.545 11 S N -0.144 115.682 115.700 0.211 0.000 2.387 11 S HA -0.279 4.191 4.470 -0.000 0.000 0.230 11 S C 1.584 176.225 174.600 0.069 0.000 1.035 11 S CA 1.806 60.076 58.200 0.116 0.000 1.014 11 S CB -0.302 62.934 63.200 0.059 0.000 0.836 11 S HN 0.377 nan 8.310 nan 0.000 0.466 12 D N -1.058 119.354 120.400 0.019 0.000 2.403 12 D HA -0.030 4.610 4.640 -0.000 0.000 0.227 12 D C 0.625 176.720 176.300 -0.341 0.000 0.995 12 D CA 0.774 54.669 54.000 -0.174 0.000 0.928 12 D CB 0.087 40.726 40.800 -0.268 0.000 0.887 12 D HN 0.531 nan 8.370 nan 0.000 0.529 13 Y N -1.401 118.946 120.300 0.077 0.000 2.438 13 Y HA 0.318 4.868 4.550 -0.000 0.000 0.274 13 Y C 0.658 176.610 175.900 0.086 0.000 1.085 13 Y CA -0.545 57.615 58.100 0.099 0.000 1.199 13 Y CB 0.352 38.926 38.460 0.191 0.000 1.317 13 Y HN -0.345 nan 8.280 nan 0.000 0.545 14 R N 2.173 122.811 120.500 0.231 0.000 2.537 14 R HA 0.199 4.539 4.340 -0.000 0.000 0.280 14 R C 0.128 176.463 176.300 0.057 0.000 1.058 14 R CA -0.227 55.947 56.100 0.123 0.000 1.057 14 R CB 0.504 30.862 30.300 0.097 0.000 0.973 14 R HN 0.129 nan 8.270 nan 0.000 0.438 15 R N 3.676 124.191 120.500 0.025 0.000 2.811 15 R HA -0.036 4.304 4.340 -0.000 0.000 0.265 15 R C -1.593 174.694 176.300 -0.021 0.000 1.026 15 R CA -1.190 54.900 56.100 -0.017 0.000 1.142 15 R CB -0.103 30.171 30.300 -0.043 0.000 1.027 15 R HN 0.456 nan 8.270 nan 0.000 0.465 16 P HA -0.144 nan 4.420 nan 0.000 0.217 16 P C 0.193 177.476 177.300 -0.028 0.000 1.150 16 P CA 1.282 64.364 63.100 -0.032 0.000 0.832 16 P CB 0.115 31.788 31.700 -0.044 0.000 0.787 17 E N -0.941 119.237 120.200 -0.037 0.000 2.396 17 E HA -0.034 4.316 4.350 -0.000 0.000 0.200 17 E C 0.008 176.595 176.600 -0.021 0.000 1.023 17 E CA 0.475 56.856 56.400 -0.031 0.000 0.857 17 E CB -0.152 29.523 29.700 -0.041 0.000 0.775 17 E HN 0.078 nan 8.360 nan 0.000 0.525 18 V N 1.621 121.525 119.914 -0.016 0.000 2.465 18 V HA 0.169 4.289 4.120 -0.000 0.000 0.263 18 V C -0.044 176.051 176.094 0.002 0.000 0.981 18 V CA -0.096 62.199 62.300 -0.009 0.000 0.838 18 V CB 1.066 32.882 31.823 -0.012 0.000 1.068 18 V HN 0.197 nan 8.190 nan 0.000 0.458 19 L N 0.836 122.061 121.223 0.003 0.000 3.467 19 L HA 0.437 4.777 4.340 -0.000 0.000 0.315 19 L C -0.021 176.855 176.870 0.011 0.000 1.184 19 L CA 0.255 55.102 54.840 0.011 0.000 1.124 19 L CB 1.149 43.211 42.059 0.006 0.000 1.585 19 L HN 0.455 nan 8.230 nan 0.000 0.617 20 D N -0.496 119.907 120.400 0.005 0.000 2.280 20 D HA 0.230 4.870 4.640 -0.000 0.000 0.236 20 D C 0.860 177.163 176.300 0.005 0.000 1.082 20 D CA 0.081 54.084 54.000 0.004 0.000 0.834 20 D CB 2.103 42.904 40.800 0.001 0.000 1.100 20 D HN -0.126 nan 8.370 nan 0.000 0.486 21 S N 1.448 117.153 115.700 0.008 0.000 2.423 21 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 21 S C 1.865 176.467 174.600 0.004 0.000 1.014 21 S CA 0.696 58.900 58.200 0.007 0.000 0.965 21 S CB 0.078 63.285 63.200 0.010 0.000 0.785 21 S HN 0.576 nan 8.310 nan 0.000 0.495 22 T N 0.885 115.441 114.554 0.003 0.000 2.915 22 T HA 0.044 4.394 4.350 -0.000 0.000 0.269 22 T C 0.619 175.319 174.700 0.000 0.000 1.071 22 T CA 1.040 63.141 62.100 0.002 0.000 1.132 22 T CB 0.007 68.875 68.868 0.001 0.000 0.878 22 T HN 0.237 nan 8.240 nan 0.000 0.479 23 K N 0.335 120.734 120.400 -0.000 0.000 2.400 23 K HA 0.527 4.847 4.320 -0.000 0.000 0.246 23 K C -0.230 176.368 176.600 -0.003 0.000 0.995 23 K CA -0.689 55.597 56.287 -0.002 0.000 0.840 23 K CB 2.095 34.594 32.500 -0.002 0.000 1.293 23 K HN -0.040 nan 8.250 nan 0.000 0.445 24 S N 0.052 115.751 115.700 -0.003 0.000 2.580 24 S HA -0.004 4.466 4.470 -0.000 0.000 0.261 24 S C 0.665 175.262 174.600 -0.005 0.000 1.366 24 S CA -0.022 58.176 58.200 -0.004 0.000 0.996 24 S CB 0.598 63.796 63.200 -0.002 0.000 0.902 24 S HN 0.609 nan 8.310 nan 0.000 0.566 25 S N -0.010 115.686 115.700 -0.007 0.000 2.632 25 S HA 0.143 4.613 4.470 -0.000 0.000 0.237 25 S C 1.454 176.049 174.600 -0.007 0.000 1.037 25 S CA -0.443 57.751 58.200 -0.009 0.000 1.009 25 S CB 0.215 63.406 63.200 -0.014 0.000 0.974 25 S HN 0.456 nan 8.310 nan 0.000 0.544 26 K N 1.905 122.303 120.400 -0.004 0.000 2.209 26 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 26 K C 1.395 177.997 176.600 0.002 0.000 1.048 26 K CA 1.009 57.296 56.287 0.000 0.000 0.940 26 K CB -0.038 32.463 32.500 0.002 0.000 0.729 26 K HN 0.529 nan 8.250 nan 0.000 0.451 27 E N 0.577 120.777 120.200 0.001 0.000 2.016 27 E HA -0.109 4.241 4.350 -0.000 0.000 0.190 27 E C 1.945 178.546 176.600 0.002 0.000 0.985 27 E CA 1.531 57.932 56.400 0.002 0.000 0.802 27 E CB -0.053 29.647 29.700 0.000 0.000 0.762 27 E HN 0.278 nan 8.360 nan 0.000 0.448 28 S N 0.953 116.651 115.700 -0.004 0.000 2.555 28 S HA -0.105 4.365 4.470 -0.000 0.000 0.230 28 S C 1.998 176.594 174.600 -0.006 0.000 0.978 28 S CA 0.870 59.066 58.200 -0.008 0.000 0.934 28 S CB -0.295 62.895 63.200 -0.016 0.000 0.766 28 S HN 0.242 nan 8.310 nan 0.000 0.533 29 S N 2.891 118.589 115.700 -0.002 0.000 2.353 29 S HA -0.241 4.229 4.470 -0.000 0.000 0.222 29 S C 1.769 176.375 174.600 0.010 0.000 1.035 29 S CA 1.236 59.435 58.200 -0.001 0.000 1.025 29 S CB -0.833 62.369 63.200 0.004 0.000 0.902 29 S HN 0.697 nan 8.310 nan 0.000 0.440 30 E N 2.275 122.489 120.200 0.022 0.000 2.070 30 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 30 E C 2.532 179.158 176.600 0.044 0.000 1.004 30 E CA 1.216 57.640 56.400 0.039 0.000 0.805 30 E CB -0.572 29.151 29.700 0.037 0.000 0.744 30 E HN 0.718 nan 8.360 nan 0.000 0.451 31 A N 1.567 124.407 122.820 0.033 0.000 1.902 31 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 31 A C 2.150 179.765 177.584 0.052 0.000 1.181 31 A CA 1.529 53.592 52.037 0.043 0.000 0.623 31 A CB -0.428 18.584 19.000 0.019 0.000 0.818 31 A HN 0.062 nan 8.150 nan 0.000 0.443 32 R N -0.135 120.374 120.500 0.015 0.000 2.073 32 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 32 R C 2.204 178.490 176.300 -0.024 0.000 1.134 32 R CA 1.639 57.739 56.100 0.001 0.000 0.952 32 R CB -0.181 30.101 30.300 -0.030 0.000 0.850 32 R HN 0.411 nan 8.270 nan 0.000 0.433 33 K N -0.349 120.008 120.400 -0.072 0.000 2.057 33 K HA -0.040 4.280 4.320 -0.000 0.000 0.206 33 K C 2.160 178.693 176.600 -0.110 0.000 1.050 33 K CA 1.376 57.519 56.287 -0.240 0.000 0.935 33 K CB -0.575 31.884 32.500 -0.068 0.000 0.715 33 K HN 0.312 nan 8.250 nan 0.000 0.439 34 G N 1.656 110.493 108.800 0.062 0.000 2.586 34 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.218 34 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.218 34 G C 1.491 176.458 174.900 0.112 0.000 1.216 34 G CA 0.960 46.133 45.100 0.120 0.000 0.786 34 G HN 0.262 nan 8.290 nan 0.000 0.583 35 F N 1.739 121.676 119.950 -0.022 0.000 2.043 35 F HA -0.159 4.368 4.527 0.000 0.000 0.297 35 F C 3.088 178.867 175.800 -0.035 0.000 1.121 35 F CA 2.233 60.220 58.000 -0.022 0.000 1.199 35 F CB -0.288 38.693 39.000 -0.031 0.000 0.968 35 F HN 0.167 nan 8.300 nan 0.000 0.478 36 S N -0.981 114.738 115.700 0.030 0.000 2.399 36 S HA -0.203 4.267 4.470 -0.000 0.000 0.231 36 S C 1.672 176.207 174.600 -0.108 0.000 1.022 36 S CA 1.254 59.391 58.200 -0.105 0.000 0.983 36 S CB -0.518 62.589 63.200 -0.156 0.000 0.803 36 S HN 0.423 nan 8.310 nan 0.000 0.480 37 Y N 0.712 120.992 120.300 -0.033 0.000 2.314 37 Y HA 0.156 4.706 4.550 0.000 0.000 0.294 37 Y C 2.057 177.908 175.900 -0.081 0.000 1.119 37 Y CA -0.392 57.683 58.100 -0.042 0.000 1.179 37 Y CB -0.989 37.462 38.460 -0.015 0.000 1.025 37 Y HN 0.169 nan 8.280 nan 0.000 0.541 38 L N -0.463 120.782 121.223 0.037 0.000 2.043 38 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 38 L C 2.217 179.018 176.870 -0.114 0.000 1.075 38 L CA 1.454 56.263 54.840 -0.051 0.000 0.752 38 L CB -1.040 40.957 42.059 -0.103 0.000 0.891 38 L HN 0.029 nan 8.230 nan 0.000 0.432 39 V N -0.092 119.689 119.914 -0.222 0.000 2.252 39 V HA -0.377 3.743 4.120 -0.000 0.000 0.249 39 V C 2.765 178.810 176.094 -0.081 0.000 1.056 39 V CA 2.512 64.686 62.300 -0.209 0.000 1.022 39 V CB -1.311 30.340 31.823 -0.286 0.000 0.641 39 V HN 0.810 nan 8.190 nan 0.000 0.445 40 T N -1.550 112.992 114.554 -0.020 0.000 2.867 40 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 40 T C 1.843 176.545 174.700 0.003 0.000 1.057 40 T CA 1.448 63.556 62.100 0.013 0.000 1.136 40 T CB -0.338 68.570 68.868 0.067 0.000 0.874 40 T HN 0.470 nan 8.240 nan 0.000 0.466 41 A N 1.958 124.779 122.820 0.001 0.000 1.855 41 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 41 A C 2.678 180.253 177.584 -0.015 0.000 1.191 41 A CA 2.164 54.196 52.037 -0.009 0.000 0.613 41 A CB -1.558 17.437 19.000 -0.008 0.000 0.829 41 A HN 0.553 nan 8.150 nan 0.000 0.442 42 T N 0.146 114.683 114.554 -0.028 0.000 2.699 42 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 42 T C 1.965 176.651 174.700 -0.023 0.000 1.036 42 T CA 2.038 64.119 62.100 -0.032 0.000 1.147 42 T CB -0.728 68.108 68.868 -0.053 0.000 0.862 42 T HN 0.573 nan 8.240 nan 0.000 0.446 43 T N 2.219 116.760 114.554 -0.023 0.000 2.652 43 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 43 T C 2.548 177.248 174.700 0.001 0.000 1.039 43 T CA 2.070 64.163 62.100 -0.012 0.000 1.153 43 T CB -0.934 67.927 68.868 -0.010 0.000 0.863 43 T HN 0.741 nan 8.240 nan 0.000 0.428 44 T N 1.145 115.700 114.554 0.001 0.000 2.759 44 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 44 T C 2.045 176.755 174.700 0.016 0.000 1.042 44 T CA 1.301 63.404 62.100 0.006 0.000 1.140 44 T CB -1.065 67.803 68.868 -0.001 0.000 0.864 44 T HN 0.210 nan 8.240 nan 0.000 0.455 45 V N 2.121 122.043 119.914 0.013 0.000 2.332 45 V HA -0.043 4.077 4.120 -0.000 0.000 0.248 45 V C 3.100 179.223 176.094 0.048 0.000 1.055 45 V CA 1.859 64.175 62.300 0.027 0.000 1.038 45 V CB -1.644 30.187 31.823 0.013 0.000 0.651 45 V HN 0.698 nan 8.190 nan 0.000 0.450 46 G N 0.083 108.899 108.800 0.026 0.000 2.480 46 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 46 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 46 G C 1.673 176.621 174.900 0.081 0.000 1.200 46 G CA 1.316 46.435 45.100 0.031 0.000 0.782 46 G HN 0.373 nan 8.290 nan 0.000 0.554 47 V N 1.861 121.808 119.914 0.054 0.000 2.392 47 V HA -0.185 3.935 4.120 -0.000 0.000 0.249 47 V C 3.351 179.487 176.094 0.069 0.000 1.059 47 V CA 2.053 64.387 62.300 0.056 0.000 1.051 47 V CB -1.086 30.753 31.823 0.028 0.000 0.658 47 V HN 0.514 nan 8.190 nan 0.000 0.455 48 A N -0.574 122.285 122.820 0.065 0.000 1.892 48 A HA -0.323 3.997 4.320 -0.000 0.000 0.218 48 A C 2.156 179.786 177.584 0.078 0.000 1.188 48 A CA 2.360 54.429 52.037 0.053 0.000 0.631 48 A CB -0.914 18.114 19.000 0.047 0.000 0.822 48 A HN 0.667 nan 8.150 nan 0.000 0.447 49 Y N 0.518 120.816 120.300 -0.003 0.000 2.069 49 Y HA -0.239 4.311 4.550 -0.000 0.000 0.278 49 Y C 2.652 178.555 175.900 0.005 0.000 1.175 49 Y CA 2.172 60.272 58.100 0.001 0.000 1.134 49 Y CB -0.472 37.989 38.460 0.002 0.000 0.965 49 Y HN 0.313 nan 8.280 nan 0.000 0.498 50 A N 0.222 123.154 122.820 0.186 0.000 1.968 50 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 50 A C 2.363 179.937 177.584 -0.017 0.000 1.169 50 A CA 1.475 53.559 52.037 0.078 0.000 0.638 50 A CB -1.423 17.659 19.000 0.137 0.000 0.812 50 A HN 0.649 nan 8.150 nan 0.000 0.446 51 A N 0.008 122.822 122.820 -0.010 0.000 1.851 51 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 51 A C 2.136 179.684 177.584 -0.060 0.000 1.195 51 A CA 1.926 53.943 52.037 -0.034 0.000 0.622 51 A CB -0.562 18.424 19.000 -0.024 0.000 0.831 51 A HN 0.483 nan 8.150 nan 0.000 0.444 52 K N -0.431 119.923 120.400 -0.076 0.000 2.001 52 K HA -0.224 4.096 4.320 -0.000 0.000 0.214 52 K C 1.995 178.534 176.600 -0.103 0.000 1.050 52 K CA 2.029 58.262 56.287 -0.089 0.000 0.934 52 K CB -0.419 32.017 32.500 -0.107 0.000 0.718 52 K HN 0.645 nan 8.250 nan 0.000 0.443 53 N N -0.127 118.464 118.700 -0.182 0.000 2.036 53 N HA -0.204 4.536 4.740 -0.000 0.000 0.195 53 N C 1.814 177.304 175.510 -0.035 0.000 1.037 53 N CA 1.570 54.524 53.050 -0.161 0.000 0.855 53 N CB -0.140 38.173 38.487 -0.291 0.000 1.033 53 N HN -0.052 nan 8.380 nan 0.000 0.423 54 V N 0.792 120.703 119.914 -0.005 0.000 2.287 54 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 54 V C 2.258 178.427 176.094 0.125 0.000 1.053 54 V CA 1.353 63.708 62.300 0.091 0.000 1.027 54 V CB -0.455 31.389 31.823 0.035 0.000 0.646 54 V HN 0.176 nan 8.190 nan 0.000 0.447 55 V N 0.032 119.947 119.914 0.002 0.000 2.295 55 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 55 V C 2.565 178.705 176.094 0.078 0.000 1.049 55 V CA 2.370 64.666 62.300 -0.007 0.000 1.024 55 V CB -0.714 31.080 31.823 -0.049 0.000 0.648 55 V HN 0.591 nan 8.190 nan 0.000 0.447 56 S N -0.512 115.212 115.700 0.041 0.000 2.359 56 S HA -0.312 4.158 4.470 -0.000 0.000 0.224 56 S C 1.949 176.589 174.600 0.067 0.000 1.035 56 S CA 1.794 60.014 58.200 0.034 0.000 1.018 56 S CB -0.405 62.789 63.200 -0.009 0.000 0.876 56 S HN 0.668 nan 8.310 nan 0.000 0.448 57 Q N -0.045 119.809 119.800 0.091 0.000 2.030 57 Q HA -0.134 4.206 4.340 -0.000 0.000 0.204 57 Q C 1.966 178.006 176.000 0.066 0.000 0.986 57 Q CA 1.609 57.450 55.803 0.063 0.000 0.843 57 Q CB -0.417 28.358 28.738 0.061 0.000 0.904 57 Q HN 0.474 nan 8.270 nan 0.000 0.420 58 F N 0.103 120.041 119.950 -0.020 0.000 2.095 58 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 58 F C 2.348 178.139 175.800 -0.015 0.000 1.104 58 F CA 0.993 58.984 58.000 -0.015 0.000 1.232 58 F CB -0.655 38.336 39.000 -0.015 0.000 0.987 58 F HN -0.112 nan 8.300 nan 0.000 0.475 59 V N -1.048 118.971 119.914 0.175 0.000 2.261 59 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 59 V C 2.174 178.295 176.094 0.044 0.000 1.047 59 V CA 2.159 64.512 62.300 0.087 0.000 1.015 59 V CB -0.969 30.888 31.823 0.057 0.000 0.642 59 V HN 0.260 nan 8.190 nan 0.000 0.446 60 S N 0.514 116.233 115.700 0.031 0.000 2.537 60 S HA -0.136 4.334 4.470 -0.000 0.000 0.240 60 S C 2.078 176.671 174.600 -0.012 0.000 0.981 60 S CA 1.253 59.457 58.200 0.006 0.000 0.948 60 S CB -0.326 62.874 63.200 0.000 0.000 0.759 60 S HN 0.797 nan 8.310 nan 0.000 0.531 61 S N 1.392 117.078 115.700 -0.023 0.000 2.489 61 S HA 0.112 4.582 4.470 -0.000 0.000 0.228 61 S C 1.324 175.904 174.600 -0.033 0.000 0.995 61 S CA 0.319 58.487 58.200 -0.054 0.000 0.934 61 S CB -0.424 62.704 63.200 -0.120 0.000 0.771 61 S HN 0.488 nan 8.310 nan 0.000 0.522 62 M N 1.629 121.223 119.600 -0.010 0.000 2.608 62 M HA 0.256 4.736 4.480 -0.000 0.000 0.224 62 M C 0.916 177.214 176.300 -0.004 0.000 1.204 62 M CA -0.127 55.171 55.300 -0.004 0.000 0.984 62 M CB -0.061 32.545 32.600 0.010 0.000 1.691 62 M HN 0.339 nan 8.290 nan 0.000 0.469 63 S N -0.082 115.613 115.700 -0.008 0.000 2.877 63 S HA 0.403 4.873 4.470 -0.000 0.000 0.230 63 S C 1.001 175.598 174.600 -0.005 0.000 0.999 63 S CA 0.085 58.283 58.200 -0.004 0.000 0.866 63 S CB 0.240 63.439 63.200 -0.003 0.000 0.819 63 S HN 0.492 nan 8.310 nan 0.000 0.607 64 A N 0.560 123.375 122.820 -0.008 0.000 3.158 64 A HA 0.919 5.239 4.320 -0.000 0.000 0.217 64 A C 0.370 177.947 177.584 -0.011 0.000 1.469 64 A CA -0.157 51.876 52.037 -0.007 0.000 0.885 64 A CB 0.789 19.786 19.000 -0.006 0.000 1.662 64 A HN 0.347 nan 8.150 nan 0.000 0.512 65 S N -3.681 112.012 115.700 -0.010 0.000 4.987 65 S HA 0.274 4.744 4.470 -0.000 0.000 0.221 65 S C 0.182 174.775 174.600 -0.011 0.000 1.194 65 S CA 0.158 58.351 58.200 -0.013 0.000 1.457 65 S CB -0.802 62.390 63.200 -0.013 0.000 1.616 65 S HN 1.916 nan 8.310 nan 0.000 0.359 66 A N 1.061 123.874 122.820 -0.011 0.000 2.797 66 A HA 0.504 4.824 4.320 -0.000 0.000 0.287 66 A C -0.759 176.821 177.584 -0.008 0.000 1.369 66 A CA 0.174 52.205 52.037 -0.010 0.000 0.968 66 A CB -0.480 18.513 19.000 -0.012 0.000 1.069 66 A HN 0.381 nan 8.150 nan 0.000 0.571 67 D N -0.246 120.151 120.400 -0.004 0.000 2.795 67 D HA 0.357 4.997 4.640 -0.000 0.000 0.335 67 D C 0.304 176.608 176.300 0.007 0.000 1.262 67 D CA 0.145 54.145 54.000 0.001 0.000 0.885 67 D CB 1.060 41.860 40.800 0.001 0.000 1.047 67 D HN 0.031 nan 8.370 nan 0.000 0.500 68 V N 0.596 120.513 119.914 0.006 0.000 3.432 68 V HA 0.046 4.166 4.120 -0.000 0.000 0.290 68 V C 1.987 178.089 176.094 0.013 0.000 1.591 68 V CA -0.024 62.284 62.300 0.014 0.000 1.069 68 V CB 0.198 32.026 31.823 0.010 0.000 0.892 68 V HN 0.311 nan 8.190 nan 0.000 0.436 69 L N 1.499 122.722 121.223 0.000 0.000 2.270 69 L HA -0.387 3.953 4.340 -0.000 0.000 0.250 69 L C 2.132 178.988 176.870 -0.024 0.000 1.104 69 L CA 2.903 57.733 54.840 -0.017 0.000 0.833 69 L CB -0.621 41.423 42.059 -0.024 0.000 0.963 69 L HN 0.519 nan 8.230 nan 0.000 0.432 70 A N -2.907 119.900 122.820 -0.022 0.000 3.153 70 A HA -0.325 3.995 4.320 -0.000 0.000 0.265 70 A C 1.402 178.844 177.584 -0.237 0.000 1.212 70 A CA 1.403 53.423 52.037 -0.029 0.000 1.018 70 A CB -1.610 17.454 19.000 0.107 0.000 1.130 70 A HN 0.543 nan 8.150 nan 0.000 0.873 71 M N -0.185 119.269 119.600 -0.243 0.000 3.554 71 M HA -0.206 4.274 4.480 -0.000 0.000 0.291 71 M C 1.758 177.722 176.300 -0.559 0.000 1.046 71 M CA 3.017 58.139 55.300 -0.296 0.000 1.059 71 M CB -1.438 31.036 32.600 -0.210 0.000 1.183 71 M HN 1.351 nan 8.290 nan 0.000 0.607 72 S N -0.108 115.222 115.700 -0.618 0.000 4.137 72 S HA -0.336 4.134 4.470 -0.000 0.000 0.550 72 S C 0.585 174.785 174.600 -0.667 0.000 1.887 72 S CA 2.046 59.724 58.200 -0.870 0.000 4.230 72 S CB -1.162 60.969 63.200 -1.781 0.000 0.378 72 S HN 0.580 nan 8.310 nan 0.000 0.490 73 K N 0.015 119.944 120.400 -0.786 0.000 3.020 73 K HA -0.206 4.114 4.320 -0.000 0.000 0.266 73 K C -0.029 176.484 176.600 -0.145 0.000 1.067 73 K CA 0.651 56.887 56.287 -0.085 0.000 0.780 73 K CB -1.727 30.764 32.500 -0.015 0.000 1.220 73 K HN 0.486 nan 8.250 nan 0.000 0.483 74 I N 1.996 122.400 120.570 -0.277 0.000 3.229 74 I HA -0.193 3.977 4.170 -0.000 0.000 0.341 74 I C 0.702 176.639 176.117 -0.299 0.000 1.181 74 I CA 0.933 62.049 61.300 -0.306 0.000 1.491 74 I CB 0.276 38.025 38.000 -0.418 0.000 1.281 74 I HN 0.068 nan 8.210 nan 0.000 0.524 75 E N 7.201 127.267 120.200 -0.222 0.000 2.081 75 E HA 0.312 4.662 4.350 -0.000 0.000 0.270 75 E C -0.537 175.944 176.600 -0.197 0.000 1.180 75 E CA 0.271 56.570 56.400 -0.167 0.000 0.926 75 E CB 0.003 29.649 29.700 -0.089 0.000 1.035 75 E HN 0.393 nan 8.360 nan 0.000 0.418 76 I N 2.910 123.335 120.570 -0.243 0.000 2.947 76 I HA 0.499 4.669 4.170 -0.000 0.000 0.314 76 I C 0.115 176.161 176.117 -0.119 0.000 1.028 76 I CA -1.155 60.037 61.300 -0.179 0.000 1.077 76 I CB 1.585 39.417 38.000 -0.280 0.000 1.274 76 I HN 0.218 nan 8.210 nan 0.000 0.485 77 K N 1.879 122.244 120.400 -0.058 0.000 2.589 77 K HA 0.291 4.611 4.320 -0.000 0.000 0.253 77 K C -0.477 176.069 176.600 -0.091 0.000 0.974 77 K CA -0.487 55.741 56.287 -0.098 0.000 0.835 77 K CB 1.700 34.181 32.500 -0.032 0.000 1.272 77 K HN 0.526 nan 8.250 nan 0.000 0.444 78 L N 0.540 121.593 121.223 -0.283 0.000 2.463 78 L HA 0.334 4.673 4.340 -0.000 0.000 0.219 78 L C 1.281 178.017 176.870 -0.224 0.000 1.088 78 L CA 0.602 55.185 54.840 -0.428 0.000 0.849 78 L CB 0.073 41.482 42.059 -1.084 0.000 1.012 78 L HN 0.331 nan 8.230 nan 0.000 0.468 79 S N -0.190 115.454 115.700 -0.094 0.000 2.528 79 S HA -0.055 4.415 4.470 -0.000 0.000 0.219 79 S C 1.388 176.032 174.600 0.073 0.000 0.985 79 S CA 0.712 58.951 58.200 0.065 0.000 0.914 79 S CB -0.213 63.028 63.200 0.067 0.000 0.776 79 S HN 0.561 nan 8.310 nan 0.000 0.526 80 D N 1.421 121.850 120.400 0.047 0.000 2.117 80 D HA -0.002 4.638 4.640 -0.000 0.000 0.198 80 D C 0.330 176.691 176.300 0.101 0.000 0.982 80 D CA 0.815 54.851 54.000 0.061 0.000 0.828 80 D CB 0.079 40.906 40.800 0.046 0.000 0.967 80 D HN 0.312 nan 8.370 nan 0.000 0.464 81 I N 1.405 122.077 120.570 0.169 0.000 2.440 81 I HA 0.181 4.351 4.170 -0.000 0.000 0.294 81 I C -1.186 175.078 176.117 0.244 0.000 0.995 81 I CA -2.125 59.299 61.300 0.208 0.000 1.306 81 I CB 1.426 39.606 38.000 0.301 0.000 1.407 81 I HN -0.032 nan 8.210 nan 0.000 0.501 82 P HA -0.220 nan 4.420 nan 0.000 0.216 82 P C 0.668 178.083 177.300 0.191 0.000 0.997 82 P CA 1.427 64.613 63.100 0.143 0.000 0.967 82 P CB 0.433 32.185 31.700 0.086 0.000 0.588 83 E N -2.276 118.018 120.200 0.156 0.000 2.500 83 E HA 0.209 4.559 4.350 -0.000 0.000 0.217 83 E C 1.015 177.703 176.600 0.148 0.000 0.848 83 E CA 0.434 56.918 56.400 0.140 0.000 1.217 83 E CB 0.585 30.320 29.700 0.059 0.000 1.217 83 E HN 0.429 nan 8.360 nan 0.000 0.573 84 G N 1.290 110.155 108.800 0.108 0.000 5.103 84 G HA2 0.039 3.999 3.960 -0.000 0.000 0.233 84 G HA3 0.039 3.999 3.960 -0.000 0.000 0.233 84 G C -0.554 174.320 174.900 -0.044 0.000 0.910 84 G CA -0.533 44.595 45.100 0.047 0.000 0.763 84 G HN -0.107 nan 8.290 nan 0.000 0.290 85 K N 1.427 121.790 120.400 -0.062 0.000 2.349 85 K HA 0.195 4.515 4.320 -0.000 0.000 0.289 85 K C 0.130 176.607 176.600 -0.205 0.000 1.064 85 K CA -0.563 55.658 56.287 -0.111 0.000 0.947 85 K CB 0.214 32.674 32.500 -0.067 0.000 1.007 85 K HN 0.130 nan 8.250 nan 0.000 0.478 86 N N 3.894 122.472 118.700 -0.203 0.000 2.365 86 N HA -0.088 4.652 4.740 -0.000 0.000 0.265 86 N C -0.984 174.368 175.510 -0.263 0.000 1.288 86 N CA 0.486 53.376 53.050 -0.267 0.000 0.869 86 N CB 0.298 38.566 38.487 -0.365 0.000 1.071 86 N HN 0.421 nan 8.380 nan 0.000 0.480 87 M N 3.905 123.383 119.600 -0.204 0.000 2.035 87 M HA 0.507 4.987 4.480 -0.000 0.000 0.286 87 M C -1.079 175.139 176.300 -0.137 0.000 0.907 87 M CA -0.500 54.677 55.300 -0.205 0.000 0.935 87 M CB 1.212 33.675 32.600 -0.228 0.000 1.557 87 M HN 0.492 nan 8.290 nan 0.000 0.426 88 A N 4.123 126.912 122.820 -0.052 0.000 2.354 88 A HA 0.785 5.105 4.320 -0.000 0.000 0.269 88 A C -1.052 176.426 177.584 -0.177 0.000 1.109 88 A CA -0.091 52.024 52.037 0.130 0.000 0.800 88 A CB 0.197 19.408 19.000 0.352 0.000 1.045 88 A HN 0.791 nan 8.150 nan 0.000 0.489 89 F N 0.226 120.269 119.950 0.155 0.000 2.782 89 F HA 0.555 5.082 4.527 -0.000 0.000 0.366 89 F C 0.596 176.458 175.800 0.103 0.000 1.171 89 F CA -0.702 57.365 58.000 0.112 0.000 1.064 89 F CB 1.399 40.472 39.000 0.122 0.000 1.449 89 F HN 0.386 nan 8.300 nan 0.000 0.520 90 K N 1.176 121.771 120.400 0.326 0.000 2.464 90 K HA 0.166 4.486 4.320 -0.000 0.000 0.252 90 K C -2.094 174.602 176.600 0.160 0.000 1.000 90 K CA -0.203 56.194 56.287 0.184 0.000 0.951 90 K CB 0.698 33.255 32.500 0.095 0.000 1.183 90 K HN 0.744 nan 8.250 nan 0.000 0.445 91 W N 5.644 126.984 121.300 0.067 0.000 2.363 91 W HA 0.269 4.929 4.660 -0.000 0.000 0.314 91 W C 0.674 177.203 176.519 0.016 0.000 0.994 91 W CA -0.542 56.822 57.345 0.031 0.000 1.449 91 W CB 0.545 30.022 29.460 0.028 0.000 1.248 91 W HN 0.845 nan 8.180 nan 0.000 0.409 92 R N 3.477 124.088 120.500 0.186 0.000 3.951 92 R HA -0.244 4.096 4.340 -0.000 0.000 0.352 92 R C 0.917 177.295 176.300 0.130 0.000 1.178 92 R CA 1.570 57.777 56.100 0.178 0.000 0.949 92 R CB -1.311 29.217 30.300 0.380 0.000 1.452 92 R HN 1.122 nan 8.270 nan 0.000 0.540 93 G N -0.513 108.353 108.800 0.111 0.000 3.178 93 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.200 93 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.200 93 G C -0.777 174.181 174.900 0.096 0.000 1.831 93 G CA -0.150 44.997 45.100 0.078 0.000 1.470 93 G HN 0.157 nan 8.290 nan 0.000 0.591 94 K N 2.705 123.164 120.400 0.100 0.000 2.472 94 K HA 0.113 4.433 4.320 -0.000 0.000 0.269 94 K C -2.421 174.230 176.600 0.085 0.000 1.056 94 K CA -0.189 56.138 56.287 0.065 0.000 1.158 94 K CB 0.020 32.550 32.500 0.050 0.000 0.821 94 K HN 0.251 nan 8.250 nan 0.000 0.486 95 P HA -0.031 nan 4.420 nan 0.000 0.263 95 P C -0.122 177.202 177.300 0.040 0.000 1.247 95 P CA -0.297 62.809 63.100 0.010 0.000 0.876 95 P CB 0.203 31.821 31.700 -0.136 0.000 0.928 96 L N 5.738 127.096 121.223 0.224 0.000 2.382 96 L HA 0.204 4.544 4.340 -0.000 0.000 0.259 96 L C -0.165 176.960 176.870 0.424 0.000 1.291 96 L CA -0.257 54.765 54.840 0.303 0.000 1.176 96 L CB -1.455 40.848 42.059 0.407 0.000 1.373 96 L HN 0.192 nan 8.230 nan 0.000 0.426 97 F N 3.094 123.138 119.950 0.157 0.000 2.464 97 F HA -0.039 4.488 4.527 0.000 0.000 0.322 97 F C 0.586 176.512 175.800 0.210 0.000 1.244 97 F CA 0.076 58.175 58.000 0.165 0.000 0.954 97 F CB -0.486 38.620 39.000 0.177 0.000 1.202 97 F HN -0.008 nan 8.300 nan 0.000 0.616 98 V N 5.215 125.303 119.914 0.292 0.000 2.267 98 V HA 0.172 4.292 4.120 -0.000 0.000 0.254 98 V C 0.637 176.724 176.094 -0.012 0.000 1.144 98 V CA -0.664 61.764 62.300 0.214 0.000 0.992 98 V CB -0.053 31.951 31.823 0.302 0.000 1.199 98 V HN 0.461 nan 8.190 nan 0.000 0.493 99 R N 3.481 123.999 120.500 0.030 0.000 2.308 99 R HA 0.344 4.684 4.340 -0.000 0.000 0.305 99 R C -0.153 176.190 176.300 0.072 0.000 1.053 99 R CA -0.509 55.538 56.100 -0.089 0.000 0.957 99 R CB 0.622 30.835 30.300 -0.145 0.000 1.022 99 R HN 0.694 nan 8.270 nan 0.000 0.461 100 H N 2.602 121.747 119.070 0.125 0.000 2.490 100 H HA 0.434 4.990 4.556 -0.000 0.000 0.354 100 H C -0.146 175.178 175.328 -0.006 0.000 1.365 100 H CA -0.537 55.619 56.048 0.180 0.000 1.413 100 H CB 0.751 30.698 29.762 0.310 0.000 1.631 100 H HN 0.438 nan 8.280 nan 0.000 0.607 101 R N 0.948 121.441 120.500 -0.012 0.000 2.435 101 R HA 0.235 4.575 4.340 -0.000 0.000 0.308 101 R C -0.378 175.820 176.300 -0.171 0.000 0.975 101 R CA -0.663 55.359 56.100 -0.130 0.000 0.867 101 R CB 0.669 30.853 30.300 -0.193 0.000 1.171 101 R HN 0.704 nan 8.270 nan 0.000 0.470 102 T N -0.931 113.566 114.554 -0.095 0.000 2.897 102 T HA 0.084 4.434 4.350 -0.000 0.000 0.294 102 T C 1.364 176.008 174.700 -0.093 0.000 1.004 102 T CA -0.668 61.382 62.100 -0.083 0.000 1.106 102 T CB 1.765 70.606 68.868 -0.046 0.000 0.949 102 T HN 0.493 nan 8.240 nan 0.000 0.520 103 K N 2.681 123.027 120.400 -0.090 0.000 2.030 103 K HA -0.266 4.054 4.320 -0.000 0.000 0.222 103 K C 2.148 178.710 176.600 -0.064 0.000 1.056 103 K CA 2.433 58.672 56.287 -0.081 0.000 0.957 103 K CB -0.689 31.773 32.500 -0.062 0.000 0.727 103 K HN 0.799 nan 8.250 nan 0.000 0.452 104 K N 0.486 120.856 120.400 -0.050 0.000 2.052 104 K HA -0.274 4.046 4.320 -0.000 0.000 0.215 104 K C 1.809 178.382 176.600 -0.045 0.000 1.053 104 K CA 2.399 58.661 56.287 -0.041 0.000 0.934 104 K CB -0.369 32.110 32.500 -0.034 0.000 0.717 104 K HN 0.532 nan 8.250 nan 0.000 0.450 105 E N 0.319 120.489 120.200 -0.051 0.000 2.516 105 E HA -0.084 4.266 4.350 -0.000 0.000 0.199 105 E C 1.519 178.081 176.600 -0.063 0.000 1.069 105 E CA 0.810 57.179 56.400 -0.053 0.000 0.876 105 E CB -0.204 29.464 29.700 -0.054 0.000 0.843 105 E HN 0.523 nan 8.360 nan 0.000 0.530 106 I N 0.731 121.257 120.570 -0.072 0.000 3.030 106 I HA -0.059 4.111 4.170 -0.000 0.000 0.270 106 I C 0.934 177.013 176.117 -0.063 0.000 1.211 106 I CA 0.386 61.636 61.300 -0.083 0.000 1.479 106 I CB -0.047 37.892 38.000 -0.101 0.000 1.105 106 I HN 0.014 nan 8.210 nan 0.000 0.447 107 D N 0.860 121.233 120.400 -0.045 0.000 2.317 107 D HA -0.098 4.542 4.640 -0.000 0.000 0.211 107 D C 2.015 178.307 176.300 -0.013 0.000 0.966 107 D CA 0.700 54.686 54.000 -0.024 0.000 0.876 107 D CB -0.087 40.699 40.800 -0.023 0.000 0.927 107 D HN 0.404 nan 8.370 nan 0.000 0.519 108 Q N 0.296 120.083 119.800 -0.021 0.000 2.354 108 Q HA 0.017 4.357 4.340 -0.000 0.000 0.203 108 Q C 1.349 177.354 176.000 0.008 0.000 0.933 108 Q CA 0.610 56.409 55.803 -0.007 0.000 0.901 108 Q CB 0.160 28.891 28.738 -0.011 0.000 1.007 108 Q HN 0.313 nan 8.270 nan 0.000 0.495 109 E N 0.852 121.035 120.200 -0.029 0.000 2.340 109 E HA 0.135 4.485 4.350 -0.000 0.000 0.194 109 E C 1.262 177.770 176.600 -0.153 0.000 0.996 109 E CA 0.609 56.964 56.400 -0.076 0.000 0.869 109 E CB 0.231 29.868 29.700 -0.106 0.000 0.835 109 E HN 0.276 nan 8.360 nan 0.000 0.493 110 A N 0.812 123.594 122.820 -0.063 0.000 2.259 110 A HA 0.354 4.674 4.320 -0.000 0.000 0.208 110 A C 1.067 178.799 177.584 0.247 0.000 1.201 110 A CA 0.564 52.629 52.037 0.047 0.000 0.824 110 A CB 0.041 19.076 19.000 0.058 0.000 0.838 110 A HN 0.061 nan 8.150 nan 0.000 0.485 111 A N -0.026 122.891 122.820 0.163 0.000 2.586 111 A HA 0.624 4.944 4.320 -0.000 0.000 0.320 111 A C -0.325 177.361 177.584 0.171 0.000 1.281 111 A CA -0.303 51.826 52.037 0.154 0.000 0.775 111 A CB 0.350 19.390 19.000 0.067 0.000 1.122 111 A HN 0.389 nan 8.150 nan 0.000 0.470 112 V N 1.143 121.199 119.914 0.238 0.000 3.344 112 V HA 0.706 4.826 4.120 -0.000 0.000 0.301 112 V C -0.882 175.290 176.094 0.130 0.000 1.286 112 V CA -0.506 61.917 62.300 0.204 0.000 1.028 112 V CB 2.096 34.091 31.823 0.287 0.000 1.223 112 V HN 0.700 nan 8.190 nan 0.000 0.478 113 E N 0.225 120.490 120.200 0.108 0.000 2.642 113 E HA 0.248 4.598 4.350 -0.000 0.000 0.284 113 E C 0.059 176.685 176.600 0.044 0.000 1.039 113 E CA -0.036 56.402 56.400 0.064 0.000 0.777 113 E CB 1.614 31.358 29.700 0.073 0.000 1.473 113 E HN 0.403 nan 8.360 nan 0.000 0.388 114 V N 0.974 120.900 119.914 0.020 0.000 2.809 114 V HA -0.163 3.957 4.120 -0.000 0.000 0.256 114 V C 1.984 178.082 176.094 0.007 0.000 1.080 114 V CA 1.432 63.738 62.300 0.011 0.000 1.102 114 V CB -0.152 31.664 31.823 -0.011 0.000 0.705 114 V HN 0.359 nan 8.190 nan 0.000 0.475 115 S N 0.647 116.350 115.700 0.006 0.000 2.345 115 S HA -0.156 4.314 4.470 -0.000 0.000 0.220 115 S C 1.130 175.737 174.600 0.011 0.000 1.031 115 S CA 1.065 59.268 58.200 0.005 0.000 0.996 115 S CB -0.269 62.933 63.200 0.004 0.000 0.882 115 S HN 0.852 nan 8.310 nan 0.000 0.445 116 Q N 1.032 120.843 119.800 0.019 0.000 2.655 116 Q HA 0.660 5.000 4.340 -0.000 0.000 0.228 116 Q C -1.194 174.820 176.000 0.023 0.000 1.186 116 Q CA -0.306 55.510 55.803 0.022 0.000 1.004 116 Q CB 0.372 29.129 28.738 0.030 0.000 1.242 116 Q HN 0.139 nan 8.270 nan 0.000 0.558 117 L N 0.899 122.131 121.223 0.015 0.000 2.469 117 L HA 0.432 4.772 4.340 -0.000 0.000 0.256 117 L C 0.250 177.123 176.870 0.004 0.000 1.006 117 L CA -0.496 54.351 54.840 0.012 0.000 0.832 117 L CB 2.171 44.239 42.059 0.016 0.000 1.421 117 L HN 0.379 nan 8.230 nan 0.000 0.410 118 R N -0.038 120.461 120.500 -0.001 0.000 2.033 118 R HA 0.132 4.472 4.340 -0.000 0.000 0.219 118 R C -0.498 175.798 176.300 -0.006 0.000 1.223 118 R CA 0.660 56.757 56.100 -0.006 0.000 0.971 118 R CB -0.023 30.270 30.300 -0.011 0.000 0.855 118 R HN 0.566 nan 8.270 nan 0.000 0.452 119 D N 2.319 122.714 120.400 -0.009 0.000 2.467 119 D HA 0.154 4.794 4.640 -0.000 0.000 0.220 119 D C -2.345 173.953 176.300 -0.003 0.000 1.103 119 D CA -2.512 51.483 54.000 -0.009 0.000 0.886 119 D CB 0.857 41.648 40.800 -0.016 0.000 1.025 119 D HN -0.032 nan 8.370 nan 0.000 0.514 120 P HA 0.009 nan 4.420 nan 0.000 0.258 120 P C -0.586 176.724 177.300 0.016 0.000 1.187 120 P CA 0.258 63.364 63.100 0.009 0.000 0.767 120 P CB 0.614 32.317 31.700 0.006 0.000 0.770 121 Q N 0.979 120.798 119.800 0.031 0.000 2.829 121 Q HA 0.354 4.694 4.340 -0.000 0.000 0.296 121 Q C -1.567 174.501 176.000 0.113 0.000 0.893 121 Q CA -0.677 55.157 55.803 0.052 0.000 0.772 121 Q CB 1.658 30.410 28.738 0.023 0.000 1.489 121 Q HN 0.555 nan 8.270 nan 0.000 0.420 122 H N -0.475 118.586 119.070 -0.015 0.000 2.797 122 H HA 0.253 4.809 4.556 -0.000 0.000 0.372 122 H C -0.297 175.017 175.328 -0.023 0.000 1.168 122 H CA -0.376 55.665 56.048 -0.013 0.000 1.163 122 H CB 1.902 31.657 29.762 -0.012 0.000 1.778 122 H HN 0.734 nan 8.280 nan 0.000 0.551 123 D N 1.530 121.653 120.400 -0.462 0.000 2.149 123 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 123 D C 1.596 177.740 176.300 -0.260 0.000 0.990 123 D CA 1.399 55.203 54.000 -0.327 0.000 0.839 123 D CB 0.216 40.812 40.800 -0.341 0.000 0.948 123 D HN 0.419 nan 8.370 nan 0.000 0.460 124 L N 0.326 121.368 121.223 -0.301 0.000 2.093 124 L HA -0.016 4.324 4.340 -0.000 0.000 0.208 124 L C 2.158 179.022 176.870 -0.009 0.000 1.085 124 L CA 1.180 55.979 54.840 -0.068 0.000 0.755 124 L CB -0.610 41.517 42.059 0.112 0.000 0.904 124 L HN -0.017 nan 8.230 nan 0.000 0.435 125 E N -0.620 119.609 120.200 0.049 0.000 2.409 125 E HA -0.094 4.256 4.350 -0.000 0.000 0.198 125 E C 2.027 178.619 176.600 -0.013 0.000 1.024 125 E CA 0.701 57.125 56.400 0.040 0.000 0.861 125 E CB 0.133 29.880 29.700 0.079 0.000 0.788 125 E HN 0.339 nan 8.360 nan 0.000 0.521 126 R N -0.870 119.594 120.500 -0.060 0.000 1.981 126 R HA 0.190 4.530 4.340 -0.000 0.000 0.207 126 R C 0.396 176.587 176.300 -0.182 0.000 1.375 126 R CA 0.399 56.440 56.100 -0.098 0.000 1.068 126 R CB -0.689 29.546 30.300 -0.108 0.000 0.890 126 R HN 0.046 nan 8.270 nan 0.000 0.481 127 V N 3.875 123.620 119.914 -0.282 0.000 2.617 127 V HA -0.114 4.006 4.120 -0.000 0.000 0.304 127 V C 1.244 177.184 176.094 -0.256 0.000 1.040 127 V CA 0.609 62.600 62.300 -0.514 0.000 1.149 127 V CB 0.904 32.487 31.823 -0.399 0.000 0.914 127 V HN 0.422 nan 8.190 nan 0.000 0.487 128 K N 4.884 125.186 120.400 -0.163 0.000 2.228 128 K HA 0.035 4.355 4.320 -0.000 0.000 0.202 128 K C 0.406 177.077 176.600 0.118 0.000 1.051 128 K CA 0.850 57.206 56.287 0.114 0.000 0.960 128 K CB 0.172 32.842 32.500 0.284 0.000 0.743 128 K HN 0.579 nan 8.250 nan 0.000 0.458 129 K N 1.476 122.001 120.400 0.209 0.000 2.419 129 K HA 0.215 4.535 4.320 -0.000 0.000 0.244 129 K C -2.189 174.487 176.600 0.128 0.000 1.045 129 K CA -2.477 53.897 56.287 0.145 0.000 1.004 129 K CB 1.710 34.287 32.500 0.128 0.000 1.376 129 K HN -0.126 nan 8.250 nan 0.000 0.460 130 P HA -0.307 nan 4.420 nan 0.000 0.228 130 P C -0.344 176.913 177.300 -0.072 0.000 1.155 130 P CA 1.577 64.662 63.100 -0.026 0.000 0.873 130 P CB 0.122 31.806 31.700 -0.027 0.000 0.769 131 E N -3.546 116.582 120.200 -0.119 0.000 3.646 131 E HA 0.239 4.589 4.350 -0.000 0.000 0.211 131 E C -0.402 175.960 176.600 -0.397 0.000 1.034 131 E CA -0.488 55.736 56.400 -0.294 0.000 1.341 131 E CB -0.654 28.786 29.700 -0.433 0.000 1.202 131 E HN 0.289 nan 8.360 nan 0.000 0.447 132 W N 0.702 122.109 121.300 0.178 0.000 1.093 132 W HA 0.195 4.855 4.660 -0.000 0.000 0.215 132 W C -0.152 176.629 176.519 0.436 0.000 0.789 132 W CA -0.760 56.804 57.345 0.365 0.000 1.438 132 W CB 1.221 31.081 29.460 0.665 0.000 0.864 132 W HN 0.080 nan 8.180 nan 0.000 0.402 133 V N 3.977 124.096 119.914 0.343 0.000 2.539 133 V HA 0.027 4.147 4.120 -0.000 0.000 0.300 133 V C 0.360 176.670 176.094 0.361 0.000 1.019 133 V CA 0.773 63.182 62.300 0.183 0.000 1.160 133 V CB 0.007 31.825 31.823 -0.007 0.000 0.901 133 V HN 0.099 nan 8.190 nan 0.000 0.481 134 I N 8.161 129.012 120.570 0.467 0.000 2.304 134 I HA 0.302 4.472 4.170 -0.000 0.000 0.291 134 I C 0.211 176.498 176.117 0.284 0.000 1.018 134 I CA -0.188 61.342 61.300 0.383 0.000 1.260 134 I CB 1.144 39.360 38.000 0.360 0.000 1.390 134 I HN 0.558 nan 8.210 nan 0.000 0.475 135 L N 6.684 128.082 121.223 0.290 0.000 2.578 135 L HA 0.583 4.923 4.340 -0.000 0.000 0.259 135 L C -0.061 176.968 176.870 0.266 0.000 1.082 135 L CA -0.645 54.363 54.840 0.280 0.000 0.843 135 L CB 1.441 43.741 42.059 0.401 0.000 1.535 135 L HN 0.467 nan 8.230 nan 0.000 0.510 136 I N -1.392 119.299 120.570 0.201 0.000 3.343 136 I HA 0.553 4.723 4.170 -0.000 0.000 0.315 136 I C -0.984 175.088 176.117 -0.075 0.000 1.153 136 I CA -0.519 60.836 61.300 0.091 0.000 0.952 136 I CB 2.478 40.489 38.000 0.017 0.000 1.287 136 I HN 0.524 nan 8.210 nan 0.000 0.472 137 G N 1.859 110.483 108.800 -0.293 0.000 2.728 137 G HA2 0.554 4.514 3.960 -0.000 0.000 0.296 137 G HA3 0.554 4.514 3.960 -0.000 0.000 0.296 137 G C -0.247 174.456 174.900 -0.328 0.000 1.401 137 G CA 0.007 44.757 45.100 -0.585 0.000 1.007 137 G HN 0.589 nan 8.290 nan 0.000 0.527 138 V N -0.796 118.988 119.914 -0.218 0.000 3.930 138 V HA 0.421 4.541 4.120 -0.000 0.000 0.172 138 V C 0.941 176.967 176.094 -0.112 0.000 1.399 138 V CA 0.080 62.294 62.300 -0.144 0.000 1.191 138 V CB 0.166 31.937 31.823 -0.087 0.000 1.204 138 V HN 1.801 nan 8.190 nan 0.000 0.584 139 C N 2.974 122.256 119.300 -0.031 0.000 1.623 139 C HA -0.100 4.360 4.460 -0.000 0.000 0.238 139 C C 1.652 176.663 174.990 0.036 0.000 0.556 139 C CA 0.748 59.794 59.018 0.047 0.000 2.809 139 C CB -1.719 25.970 27.740 -0.085 0.000 2.108 139 C HN 1.444 nan 8.230 nan 0.000 0.553 140 T N 1.826 116.429 114.554 0.083 0.000 2.996 140 T HA -0.169 4.181 4.350 -0.000 0.000 0.271 140 T C 1.290 176.045 174.700 0.091 0.000 1.126 140 T CA 2.176 64.310 62.100 0.055 0.000 1.103 140 T CB -0.325 68.565 68.868 0.037 0.000 0.870 140 T HN 1.020 nan 8.240 nan 0.000 0.528 141 H N 0.311 119.360 119.070 -0.036 0.000 2.284 141 H HA 0.313 4.869 4.556 -0.000 0.000 0.314 141 H C 1.121 176.404 175.328 -0.076 0.000 1.058 141 H CA 0.468 56.480 56.048 -0.061 0.000 1.394 141 H CB 0.199 29.905 29.762 -0.094 0.000 1.431 141 H HN 0.257 nan 8.280 nan 0.000 0.537 142 L N -1.914 119.165 121.223 -0.240 0.000 2.879 142 L HA 0.422 4.762 4.340 -0.000 0.000 0.223 142 L C 0.803 177.561 176.870 -0.186 0.000 1.917 142 L CA -0.065 54.603 54.840 -0.286 0.000 2.640 142 L CB 0.635 42.425 42.059 -0.447 0.000 2.523 142 L HN 0.279 nan 8.230 nan 0.000 0.644 143 G N 0.025 108.705 108.800 -0.199 0.000 4.864 143 G HA2 0.403 4.363 3.960 -0.000 0.000 0.280 143 G HA3 0.403 4.363 3.960 -0.000 0.000 0.280 143 G C -0.578 174.213 174.900 -0.182 0.000 1.239 143 G CA -0.120 44.883 45.100 -0.162 0.000 0.951 143 G HN 0.460 nan 8.290 nan 0.000 0.583 144 c N 0.855 119.317 118.600 -0.231 0.000 2.250 144 c HA 0.559 5.129 4.570 -0.000 0.000 0.319 144 c C 0.627 174.544 174.090 -0.288 0.000 1.124 144 c CA -1.444 54.731 56.329 -0.257 0.000 1.527 144 c CB -0.170 42.147 42.510 -0.322 0.000 2.001 144 c HN 0.220 nan 8.230 nan 0.000 0.435 145 V N 5.402 125.150 119.914 -0.277 0.000 2.479 145 V HA 0.034 4.154 4.120 -0.000 0.000 0.284 145 V C -1.054 174.853 176.094 -0.313 0.000 0.981 145 V CA -0.090 61.970 62.300 -0.400 0.000 1.139 145 V CB -0.348 31.192 31.823 -0.473 0.000 0.947 145 V HN 0.717 nan 8.190 nan 0.000 0.468 146 P HA -0.163 nan 4.420 nan 0.000 0.115 146 P C 0.637 177.983 177.300 0.077 0.000 0.977 146 P CA 0.401 63.368 63.100 -0.222 0.000 0.914 146 P CB -0.410 31.089 31.700 -0.336 0.000 1.641 147 I N 0.062 120.719 120.570 0.145 0.000 3.321 147 I HA -0.273 3.897 4.170 -0.000 0.000 0.308 147 I C 0.969 177.243 176.117 0.261 0.000 1.069 147 I CA 0.208 61.646 61.300 0.230 0.000 2.066 147 I CB 0.240 38.326 38.000 0.143 0.000 1.064 147 I HN 0.216 nan 8.210 nan 0.000 0.402 148 A N 7.486 130.394 122.820 0.147 0.000 2.512 148 A HA 0.081 4.401 4.320 -0.000 0.000 0.278 148 A C 0.719 178.391 177.584 0.146 0.000 1.128 148 A CA 0.397 52.505 52.037 0.118 0.000 0.818 148 A CB -0.315 18.642 19.000 -0.071 0.000 1.044 148 A HN 0.978 nan 8.150 nan 0.000 0.526 149 N N 0.189 119.015 118.700 0.210 0.000 2.462 149 N HA -0.203 4.537 4.740 -0.000 0.000 0.212 149 N C 0.667 176.305 175.510 0.214 0.000 0.901 149 N CA 1.793 54.941 53.050 0.164 0.000 1.075 149 N CB -1.457 37.081 38.487 0.086 0.000 1.362 149 N HN 2.069 nan 8.380 nan 0.000 0.499 150 A N -1.289 121.607 122.820 0.127 0.000 2.799 150 A HA -0.128 4.192 4.320 -0.000 0.000 0.274 150 A C 0.978 178.551 177.584 -0.017 0.000 1.393 150 A CA 3.382 55.454 52.037 0.058 0.000 0.909 150 A CB -1.989 17.058 19.000 0.078 0.000 1.012 150 A HN 1.589 nan 8.150 nan 0.000 0.653 151 G N -2.274 106.612 108.800 0.144 0.000 3.119 151 G HA2 0.514 4.474 3.960 -0.000 0.000 0.206 151 G HA3 0.514 4.474 3.960 -0.000 0.000 0.206 151 G C 0.259 175.216 174.900 0.095 0.000 1.313 151 G CA 0.695 45.946 45.100 0.252 0.000 1.010 151 G HN 0.200 nan 8.290 nan 0.000 0.578 152 D N -0.874 119.596 120.400 0.117 0.000 2.237 152 D HA 0.193 4.833 4.640 -0.000 0.000 0.267 152 D C 0.771 177.279 176.300 0.346 0.000 1.226 152 D CA -0.199 53.880 54.000 0.132 0.000 0.947 152 D CB -0.211 40.671 40.800 0.136 0.000 0.941 152 D HN 0.188 nan 8.370 nan 0.000 0.333 153 F N -0.384 119.604 119.950 0.063 0.000 2.426 153 F HA 0.257 4.784 4.527 -0.000 0.000 0.309 153 F C 2.170 178.014 175.800 0.074 0.000 1.246 153 F CA -0.342 57.693 58.000 0.059 0.000 1.229 153 F CB 0.201 39.241 39.000 0.066 0.000 1.255 153 F HN 0.418 nan 8.300 nan 0.000 0.558 154 G N 0.534 109.471 108.800 0.228 0.000 4.116 154 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.257 154 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.257 154 G C 0.902 175.841 174.900 0.066 0.000 1.857 154 G CA 1.114 46.279 45.100 0.110 0.000 1.973 154 G HN 1.458 nan 8.290 nan 0.000 0.865 155 G N -2.444 106.425 108.800 0.116 0.000 4.328 155 G HA2 0.258 4.218 3.960 -0.000 0.000 0.133 155 G HA3 0.258 4.218 3.960 -0.000 0.000 0.133 155 G C 0.504 175.556 174.900 0.254 0.000 1.397 155 G CA 0.133 45.296 45.100 0.105 0.000 1.001 155 G HN 0.786 nan 8.290 nan 0.000 0.325 156 Y N 0.529 120.948 120.300 0.199 0.000 3.214 156 Y HA 0.124 4.674 4.550 -0.000 0.000 0.351 156 Y C 0.081 176.190 175.900 0.350 0.000 1.262 156 Y CA 0.776 59.041 58.100 0.275 0.000 1.541 156 Y CB 0.172 38.843 38.460 0.352 0.000 1.211 156 Y HN 0.438 nan 8.280 nan 0.000 0.637 157 Y N 2.920 123.378 120.300 0.263 0.000 2.441 157 Y HA 0.344 4.894 4.550 -0.000 0.000 0.334 157 Y C -1.398 174.395 175.900 -0.179 0.000 1.061 157 Y CA -2.212 55.921 58.100 0.054 0.000 1.032 157 Y CB 1.092 39.619 38.460 0.111 0.000 1.266 157 Y HN 0.663 nan 8.280 nan 0.000 0.441 158 C N 11.269 130.053 119.300 -0.861 0.000 2.248 158 C HA 0.473 4.933 4.460 -0.000 0.000 0.320 158 C C -1.530 172.817 174.990 -1.072 0.000 1.065 158 C CA -2.135 56.280 59.018 -1.006 0.000 1.558 158 C CB -0.927 26.043 27.740 -1.283 0.000 1.787 158 C HN 0.800 nan 8.230 nan 0.000 0.426 159 P HA -0.010 nan 4.420 nan 0.000 0.211 159 P C 1.279 178.352 177.300 -0.377 0.000 1.119 159 P CA 1.768 64.405 63.100 -0.771 0.000 0.815 159 P CB 0.001 31.415 31.700 -0.477 0.000 0.550 160 c N -2.370 116.094 118.600 -0.227 0.000 5.885 160 c HA -0.253 4.317 4.570 -0.000 0.000 0.328 160 c C 2.367 176.522 174.090 0.107 0.000 2.433 160 c CA 1.754 58.023 56.329 -0.101 0.000 2.197 160 c CB -2.725 39.599 42.510 -0.310 0.000 3.236 160 c HN 0.587 nan 8.230 nan 0.000 0.260 161 H N 0.208 119.218 119.070 -0.100 0.000 2.320 161 H HA 0.457 5.013 4.556 -0.000 0.000 0.318 161 H C 0.932 176.249 175.328 -0.019 0.000 1.098 161 H CA 0.604 56.627 56.048 -0.041 0.000 1.569 161 H CB 0.130 29.879 29.762 -0.021 0.000 1.506 161 H HN 0.916 nan 8.280 nan 0.000 0.632 162 G N -0.044 108.784 108.800 0.047 0.000 2.387 162 G HA2 0.359 4.319 3.960 -0.000 0.000 0.309 162 G HA3 0.359 4.319 3.960 -0.000 0.000 0.309 162 G C -1.586 173.228 174.900 -0.143 0.000 1.641 162 G CA -0.144 44.958 45.100 0.003 0.000 0.904 162 G HN 0.391 nan 8.290 nan 0.000 0.661 163 S N 0.926 116.436 115.700 -0.316 0.000 2.542 163 S HA 0.667 5.137 4.470 -0.000 0.000 0.276 163 S C -1.390 172.952 174.600 -0.431 0.000 1.148 163 S CA -0.691 57.306 58.200 -0.338 0.000 0.886 163 S CB 1.051 64.059 63.200 -0.319 0.000 1.109 163 S HN 0.818 nan 8.310 nan 0.000 0.458 164 H N 2.481 121.586 119.070 0.059 0.000 2.459 164 H HA 0.568 5.124 4.556 -0.000 0.000 0.332 164 H C -0.687 174.787 175.328 0.243 0.000 1.094 164 H CA -0.327 55.806 56.048 0.142 0.000 1.224 164 H CB 0.981 30.822 29.762 0.132 0.000 1.449 164 H HN 0.579 nan 8.280 nan 0.000 0.484 165 Y N 0.689 121.143 120.300 0.258 0.000 2.730 165 Y HA 0.258 4.808 4.550 -0.000 0.000 0.325 165 Y C 0.039 176.095 175.900 0.259 0.000 1.132 165 Y CA -1.138 57.087 58.100 0.210 0.000 1.206 165 Y CB 2.045 40.648 38.460 0.239 0.000 1.390 165 Y HN 0.707 nan 8.280 nan 0.000 0.555 166 D N -0.778 119.866 120.400 0.408 0.000 2.752 166 D HA 0.262 4.902 4.640 -0.000 0.000 0.313 166 D C -0.904 175.459 176.300 0.105 0.000 1.225 166 D CA -0.726 53.426 54.000 0.253 0.000 0.976 166 D CB 1.266 42.189 40.800 0.206 0.000 1.443 166 D HN 0.531 nan 8.370 nan 0.000 0.515 167 A N -0.416 122.384 122.820 -0.033 0.000 2.478 167 A HA 0.351 4.671 4.320 -0.000 0.000 0.239 167 A C 0.683 178.205 177.584 -0.103 0.000 1.480 167 A CA 0.683 52.611 52.037 -0.182 0.000 1.308 167 A CB -1.291 17.617 19.000 -0.152 0.000 0.899 167 A HN 0.581 nan 8.150 nan 0.000 0.600 168 S N -3.840 111.844 115.700 -0.027 0.000 2.760 168 S HA 0.402 4.872 4.470 -0.000 0.000 0.263 168 S C 1.261 175.881 174.600 0.032 0.000 1.007 168 S CA 0.692 58.884 58.200 -0.013 0.000 1.358 168 S CB -0.382 62.790 63.200 -0.048 0.000 1.228 168 S HN 1.913 nan 8.310 nan 0.000 0.684 169 G N 2.375 111.255 108.800 0.133 0.000 2.253 169 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.251 169 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.251 169 G C 0.176 174.812 174.900 -0.441 0.000 0.998 169 G CA 0.236 45.350 45.100 0.023 0.000 0.621 169 G HN 0.784 nan 8.290 nan 0.000 0.524 170 R N 0.453 120.825 120.500 -0.213 0.000 2.587 170 R HA 0.202 4.542 4.340 -0.000 0.000 0.268 170 R C 0.460 176.634 176.300 -0.210 0.000 0.978 170 R CA 0.132 56.110 56.100 -0.202 0.000 1.097 170 R CB 0.011 30.268 30.300 -0.072 0.000 0.917 170 R HN 0.510 nan 8.270 nan 0.000 0.414 171 I N 5.064 125.554 120.570 -0.134 0.000 2.308 171 I HA 0.079 4.249 4.170 -0.000 0.000 0.293 171 I C 0.719 176.826 176.117 -0.017 0.000 1.078 171 I CA 0.167 61.499 61.300 0.052 0.000 1.292 171 I CB 0.679 38.736 38.000 0.096 0.000 1.423 171 I HN 0.664 nan 8.210 nan 0.000 0.493 172 R N 5.619 126.083 120.500 -0.061 0.000 2.075 172 R HA 0.091 4.431 4.340 -0.000 0.000 0.220 172 R C 1.483 177.640 176.300 -0.238 0.000 1.118 172 R CA 0.937 56.838 56.100 -0.331 0.000 0.986 172 R CB -0.275 29.533 30.300 -0.820 0.000 0.884 172 R HN 0.580 nan 8.270 nan 0.000 0.439 173 K N -0.649 119.701 120.400 -0.083 0.000 2.065 173 K HA 0.093 4.413 4.320 -0.000 0.000 0.211 173 K C 1.690 178.304 176.600 0.023 0.000 1.025 173 K CA 1.173 57.463 56.287 0.004 0.000 0.948 173 K CB 0.074 32.653 32.500 0.131 0.000 0.798 173 K HN 0.235 nan 8.250 nan 0.000 0.450 174 G N -0.794 108.030 108.800 0.040 0.000 2.916 174 G HA2 0.025 3.985 3.960 -0.000 0.000 0.144 174 G HA3 0.025 3.985 3.960 -0.000 0.000 0.144 174 G C -1.858 173.035 174.900 -0.012 0.000 1.484 174 G CA -0.216 44.892 45.100 0.014 0.000 0.984 174 G HN 0.011 nan 8.290 nan 0.000 0.720 175 P HA -0.143 nan 4.420 nan 0.000 0.226 175 P C 0.840 178.065 177.300 -0.124 0.000 1.154 175 P CA 2.170 65.217 63.100 -0.089 0.000 0.918 175 P CB -0.097 31.604 31.700 0.002 0.000 0.790 176 A N -0.597 122.234 122.820 0.018 0.000 2.347 176 A HA 0.277 4.597 4.320 -0.000 0.000 0.287 176 A C -1.086 176.522 177.584 0.040 0.000 1.199 176 A CA -1.235 50.855 52.037 0.089 0.000 0.851 176 A CB -0.081 19.067 19.000 0.247 0.000 1.118 176 A HN 0.124 nan 8.150 nan 0.000 0.525 177 P HA -0.097 nan 4.420 nan 0.000 0.216 177 P C 0.187 177.482 177.300 -0.008 0.000 1.150 177 P CA 1.139 64.228 63.100 -0.019 0.000 0.837 177 P CB 0.139 31.825 31.700 -0.025 0.000 0.786 178 L N -1.200 120.022 121.223 -0.003 0.000 2.242 178 L HA 0.378 4.718 4.340 -0.000 0.000 0.261 178 L C 0.792 177.610 176.870 -0.087 0.000 1.052 178 L CA -0.665 54.156 54.840 -0.032 0.000 0.972 178 L CB 0.388 42.429 42.059 -0.030 0.000 1.562 178 L HN -0.333 nan 8.230 nan 0.000 0.509 179 N N 1.142 119.773 118.700 -0.114 0.000 3.025 179 N HA 0.457 5.197 4.740 -0.000 0.000 0.315 179 N C -0.238 175.160 175.510 -0.187 0.000 1.511 179 N CA -0.117 52.815 53.050 -0.195 0.000 1.097 179 N CB 0.340 38.752 38.487 -0.124 0.000 1.395 179 N HN 0.475 nan 8.380 nan 0.000 0.511 180 L N -0.664 120.442 121.223 -0.195 0.000 7.540 180 L HA -0.322 4.018 4.340 -0.000 0.000 0.063 180 L C 0.099 176.936 176.870 -0.055 0.000 1.331 180 L CA 1.086 55.861 54.840 -0.108 0.000 1.527 180 L CB -0.519 41.483 42.059 -0.095 0.000 2.835 180 L HN 0.325 nan 8.230 nan 0.000 1.154 181 E N -0.178 120.005 120.200 -0.027 0.000 2.274 181 E HA 0.520 4.870 4.350 -0.000 0.000 0.269 181 E C -1.000 175.602 176.600 0.003 0.000 0.891 181 E CA -0.624 55.761 56.400 -0.024 0.000 0.784 181 E CB 1.770 31.444 29.700 -0.043 0.000 1.225 181 E HN 0.417 nan 8.360 nan 0.000 0.412 182 V N 4.221 124.142 119.914 0.011 0.000 2.372 182 V HA 0.448 4.568 4.120 -0.000 0.000 0.261 182 V C -1.833 174.281 176.094 0.034 0.000 1.055 182 V CA -1.627 60.708 62.300 0.058 0.000 0.930 182 V CB 0.570 32.428 31.823 0.059 0.000 1.031 182 V HN 0.678 nan 8.190 nan 0.000 0.479 183 P HA 0.117 nan 4.420 nan 0.000 0.235 183 P C 0.721 178.000 177.300 -0.035 0.000 1.720 183 P CA 0.274 63.304 63.100 -0.116 0.000 1.003 183 P CB 0.354 31.934 31.700 -0.199 0.000 1.968 184 S N -0.285 115.437 115.700 0.036 0.000 2.749 184 S HA -0.318 4.152 4.470 -0.000 0.000 0.265 184 S C 1.022 175.769 174.600 0.245 0.000 1.307 184 S CA 1.620 59.882 58.200 0.103 0.000 1.452 184 S CB -2.518 60.698 63.200 0.027 0.000 1.834 184 S HN 0.686 nan 8.310 nan 0.000 0.691 185 Y N 0.312 120.643 120.300 0.052 0.000 4.745 185 Y HA -0.441 4.109 4.550 -0.000 0.000 0.253 185 Y C 0.112 176.157 175.900 0.242 0.000 0.985 185 Y CA 2.395 60.574 58.100 0.132 0.000 2.048 185 Y CB -1.725 36.835 38.460 0.167 0.000 1.408 185 Y HN 0.598 nan 8.280 nan 0.000 0.505 186 E N 1.882 121.848 120.200 -0.390 0.000 2.565 186 E HA 0.131 4.481 4.350 -0.000 0.000 0.268 186 E C 0.068 176.706 176.600 0.063 0.000 1.000 186 E CA 1.057 57.309 56.400 -0.247 0.000 0.964 186 E CB -0.042 29.606 29.700 -0.088 0.000 0.955 186 E HN 0.455 nan 8.360 nan 0.000 0.459 187 F N 1.165 120.921 119.950 -0.324 0.000 2.690 187 F HA 0.391 4.918 4.527 -0.000 0.000 0.332 187 F C 1.516 177.221 175.800 -0.158 0.000 1.215 187 F CA -0.806 57.049 58.000 -0.241 0.000 1.086 187 F CB 0.634 39.477 39.000 -0.262 0.000 1.828 187 F HN 0.450 nan 8.300 nan 0.000 0.519 188 T N -1.099 113.530 114.554 0.125 0.000 3.447 188 T HA 0.086 4.436 4.350 -0.000 0.000 0.218 188 T C 0.529 175.247 174.700 0.029 0.000 0.972 188 T CA 0.354 62.474 62.100 0.033 0.000 1.264 188 T CB 0.053 68.916 68.868 -0.008 0.000 1.284 188 T HN 0.544 nan 8.240 nan 0.000 0.361 189 S N 1.768 117.486 115.700 0.029 0.000 2.589 189 S HA 0.284 4.754 4.470 -0.000 0.000 0.272 189 S C 1.103 175.727 174.600 0.040 0.000 1.096 189 S CA 0.270 58.479 58.200 0.015 0.000 0.985 189 S CB 0.235 63.436 63.200 0.002 0.000 1.278 189 S HN 0.449 nan 8.310 nan 0.000 0.528 190 D N 1.210 121.624 120.400 0.023 0.000 2.107 190 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 190 D C 1.545 177.840 176.300 -0.008 0.000 0.978 190 D CA 1.727 55.749 54.000 0.037 0.000 0.852 190 D CB -1.234 39.605 40.800 0.065 0.000 1.008 190 D HN 0.676 nan 8.370 nan 0.000 0.458 191 D N -0.048 120.324 120.400 -0.045 0.000 2.103 191 D HA -0.144 4.496 4.640 -0.000 0.000 0.199 191 D C 1.080 177.260 176.300 -0.200 0.000 0.978 191 D CA 0.325 54.243 54.000 -0.136 0.000 0.829 191 D CB -0.338 40.426 40.800 -0.059 0.000 0.981 191 D HN 0.131 nan 8.370 nan 0.000 0.464 192 M N 1.083 120.614 119.600 -0.114 0.000 2.248 192 M HA 0.222 4.702 4.480 -0.000 0.000 0.337 192 M C -0.087 176.099 176.300 -0.189 0.000 1.121 192 M CA -0.052 55.172 55.300 -0.128 0.000 1.155 192 M CB 1.589 34.150 32.600 -0.066 0.000 1.514 192 M HN 0.036 nan 8.290 nan 0.000 0.452 193 V N 5.401 125.153 119.914 -0.270 0.000 3.077 193 V HA 0.628 4.748 4.120 -0.000 0.000 0.299 193 V C -0.944 174.977 176.094 -0.287 0.000 1.276 193 V CA -0.611 61.437 62.300 -0.420 0.000 0.993 193 V CB 2.442 33.666 31.823 -0.999 0.000 1.076 193 V HN 0.889 nan 8.190 nan 0.000 0.434 194 I N 3.673 124.111 120.570 -0.219 0.000 4.162 194 I HA 0.965 5.135 4.170 -0.000 0.000 0.236 194 I C -0.779 175.270 176.117 -0.114 0.000 1.052 194 I CA -0.953 60.261 61.300 -0.144 0.000 1.457 194 I CB 1.942 39.903 38.000 -0.065 0.000 1.329 194 I HN 0.667 nan 8.210 nan 0.000 0.422 195 V N -0.869 119.049 119.914 0.006 0.000 2.739 195 V HA 0.838 4.958 4.120 -0.000 0.000 0.293 195 V C -0.336 175.826 176.094 0.113 0.000 1.199 195 V CA -0.005 62.328 62.300 0.054 0.000 0.931 195 V CB 0.046 31.934 31.823 0.108 0.000 1.052 195 V HN 1.706 nan 8.190 nan 0.000 0.441 196 G N 0.000 108.809 108.800 0.014 0.000 5.446 196 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 196 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 196 G CA 0.000 45.102 45.100 0.003 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925