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 3hfm_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLQESGPS LVKPSQTLSL TcSVTGDSIT SDYWSWIRKF PGNRLEYMGY DATA SEQUENCE VSYSGSTYYN PSLKSRISIT RDTSKNQYYL DLNSVTTEDT ATYYcANWDG DATA SEQUENCE DYWGQGTLVT VSAAKTTPPS VYPLAPGSAA QTNSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSPRPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRDC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.244 176.300 -0.093 0.000 2.045 1 D CA 0.000 53.968 54.000 -0.052 0.000 0.868 1 D CB 0.000 40.782 40.800 -0.030 0.000 0.688 2 V N 2.466 122.249 119.914 -0.220 0.000 2.487 2 V HA 0.588 4.709 4.120 0.001 0.000 0.298 2 V C -0.489 175.424 176.094 -0.301 0.000 1.028 2 V CA -0.451 61.673 62.300 -0.294 0.000 0.860 2 V CB 1.732 33.251 31.823 -0.506 0.000 0.991 2 V HN 0.229 nan 8.190 nan 0.000 0.427 3 Q N 3.633 123.359 119.800 -0.124 0.000 2.289 3 Q HA 0.658 4.999 4.340 0.001 0.000 0.270 3 Q C -2.296 173.707 176.000 0.005 0.000 1.038 3 Q CA -0.789 54.981 55.803 -0.054 0.000 0.812 3 Q CB 2.348 31.066 28.738 -0.033 0.000 1.300 3 Q HN 0.609 nan 8.270 nan 0.000 0.427 4 L N 3.643 124.896 121.223 0.050 0.000 2.325 4 L HA 0.389 4.730 4.340 0.001 0.000 0.281 4 L C -0.842 176.063 176.870 0.059 0.000 1.004 4 L CA -0.159 54.714 54.840 0.054 0.000 0.823 4 L CB 1.717 43.857 42.059 0.136 0.000 1.236 4 L HN 0.572 nan 8.230 nan 0.000 0.415 5 Q N 2.246 122.061 119.800 0.025 0.000 2.798 5 Q HA 0.368 4.708 4.340 0.001 0.000 0.250 5 Q C -0.848 175.183 176.000 0.051 0.000 1.006 5 Q CA -0.573 55.260 55.803 0.050 0.000 0.759 5 Q CB 0.938 29.697 28.738 0.035 0.000 1.201 5 Q HN 0.634 nan 8.270 nan 0.000 0.486 6 E N 1.166 121.419 120.200 0.088 0.000 2.568 6 E HA 0.062 4.413 4.350 0.001 0.000 0.262 6 E C -0.383 176.288 176.600 0.120 0.000 0.961 6 E CA 0.319 56.806 56.400 0.144 0.000 0.945 6 E CB 0.553 30.403 29.700 0.250 0.000 0.924 6 E HN 0.436 nan 8.360 nan 0.000 0.467 7 S N 1.642 117.411 115.700 0.115 0.000 2.618 7 S HA 0.822 5.293 4.470 0.001 0.000 0.277 7 S C -0.348 174.275 174.600 0.037 0.000 1.138 7 S CA 0.242 58.481 58.200 0.066 0.000 0.844 7 S CB 2.137 65.365 63.200 0.047 0.000 1.127 7 S HN 1.024 nan 8.310 nan 0.000 0.474 8 G N 1.702 110.503 108.800 0.002 0.000 2.352 8 G HA2 0.329 4.290 3.960 0.001 0.000 0.283 8 G HA3 0.329 4.290 3.960 0.001 0.000 0.283 8 G C -3.195 171.679 174.900 -0.043 0.000 1.308 8 G CA -0.241 44.835 45.100 -0.039 0.000 0.892 8 G HN 0.798 nan 8.290 nan 0.000 0.504 9 P HA 0.468 nan 4.420 nan 0.000 0.275 9 P C 0.331 177.604 177.300 -0.046 0.000 1.266 9 P CA 0.015 63.078 63.100 -0.062 0.000 0.793 9 P CB 1.574 33.226 31.700 -0.079 0.000 1.074 10 S N -1.180 114.494 115.700 -0.044 0.000 2.502 10 S HA 0.207 4.677 4.470 0.001 0.000 0.228 10 S C 0.518 175.110 174.600 -0.013 0.000 1.061 10 S CA 0.058 58.245 58.200 -0.021 0.000 0.935 10 S CB -0.190 62.988 63.200 -0.036 0.000 0.809 10 S HN 0.544 nan 8.310 nan 0.000 0.510 11 L N 1.221 122.416 121.223 -0.047 0.000 2.545 11 L HA 0.717 5.058 4.340 0.001 0.000 0.258 11 L C -1.574 175.250 176.870 -0.077 0.000 0.942 11 L CA -0.759 54.048 54.840 -0.055 0.000 0.855 11 L CB 1.906 43.916 42.059 -0.082 0.000 1.374 11 L HN 0.023 nan 8.230 nan 0.000 0.411 12 V N 0.329 120.203 119.914 -0.068 0.000 3.078 12 V HA 0.666 4.787 4.120 0.001 0.000 0.311 12 V C -0.569 175.488 176.094 -0.062 0.000 1.138 12 V CA -0.994 61.263 62.300 -0.072 0.000 1.007 12 V CB 1.860 33.638 31.823 -0.075 0.000 1.045 12 V HN 0.841 nan 8.190 nan 0.000 0.432 13 K N 2.662 123.025 120.400 -0.062 0.000 2.237 13 K HA 0.418 4.738 4.320 0.001 0.000 0.270 13 K C -2.513 174.065 176.600 -0.037 0.000 1.015 13 K CA -1.502 54.755 56.287 -0.051 0.000 0.949 13 K CB 0.607 33.076 32.500 -0.051 0.000 0.976 13 K HN 0.576 nan 8.250 nan 0.000 0.472 14 P HA -0.096 nan 4.420 nan 0.000 0.266 14 P C -0.507 176.780 177.300 -0.021 0.000 1.193 14 P CA 0.365 63.457 63.100 -0.015 0.000 0.770 14 P CB 0.404 32.100 31.700 -0.007 0.000 0.836 15 S N -2.212 113.477 115.700 -0.019 0.000 3.521 15 S HA -0.238 4.232 4.470 0.001 0.000 0.328 15 S C 0.517 175.098 174.600 -0.032 0.000 1.165 15 S CA 1.440 59.626 58.200 -0.022 0.000 0.941 15 S CB -1.914 61.275 63.200 -0.018 0.000 0.951 15 S HN 0.705 nan 8.310 nan 0.000 0.539 16 Q N 0.360 120.136 119.800 -0.039 0.000 2.994 16 Q HA 0.797 5.137 4.340 0.001 0.000 0.189 16 Q C 0.141 176.105 176.000 -0.059 0.000 1.108 16 Q CA 0.105 55.879 55.803 -0.049 0.000 0.683 16 Q CB 1.017 29.723 28.738 -0.054 0.000 3.959 16 Q HN 0.320 nan 8.270 nan 0.000 0.357 17 T N 0.510 115.020 114.554 -0.074 0.000 2.952 17 T HA 0.584 4.935 4.350 0.001 0.000 0.305 17 T C -1.740 172.889 174.700 -0.118 0.000 1.064 17 T CA -0.731 61.314 62.100 -0.093 0.000 1.008 17 T CB 0.355 69.170 68.868 -0.089 0.000 1.078 17 T HN 0.524 nan 8.240 nan 0.000 0.459 18 L N 2.630 123.762 121.223 -0.153 0.000 2.329 18 L HA 0.977 5.317 4.340 0.001 0.000 0.279 18 L C -0.825 175.902 176.870 -0.239 0.000 1.014 18 L CA -0.485 54.238 54.840 -0.195 0.000 0.814 18 L CB 2.107 44.029 42.059 -0.228 0.000 1.257 18 L HN 0.542 nan 8.230 nan 0.000 0.424 19 S N 4.921 120.489 115.700 -0.221 0.000 2.561 19 S HA 0.811 5.281 4.470 0.001 0.000 0.303 19 S C -0.613 173.857 174.600 -0.217 0.000 1.110 19 S CA -0.621 57.445 58.200 -0.224 0.000 1.034 19 S CB 1.679 64.769 63.200 -0.185 0.000 1.010 19 S HN 0.512 nan 8.310 nan 0.000 0.482 20 L N 1.431 122.502 121.223 -0.253 0.000 2.256 20 L HA 0.901 5.241 4.340 0.001 0.000 0.261 20 L C 0.347 177.214 176.870 -0.005 0.000 1.022 20 L CA -0.437 54.293 54.840 -0.185 0.000 0.828 20 L CB 1.834 43.691 42.059 -0.337 0.000 1.374 20 L HN 0.736 nan 8.230 nan 0.000 0.436 21 T N -1.435 113.210 114.554 0.152 0.000 2.843 21 T HA 0.502 4.853 4.350 0.001 0.000 0.302 21 T C -1.901 172.926 174.700 0.213 0.000 1.232 21 T CA -0.449 61.832 62.100 0.302 0.000 1.009 21 T CB 1.314 70.393 68.868 0.352 0.000 1.254 21 T HN 0.726 nan 8.240 nan 0.000 0.504 22 c N 3.632 122.188 118.600 -0.074 0.000 3.123 22 c HA 0.698 5.269 4.570 0.001 0.000 0.284 22 c C 0.283 174.188 174.090 -0.307 0.000 1.076 22 c CA -0.543 55.634 56.329 -0.255 0.000 1.416 22 c CB -1.102 41.012 42.510 -0.660 0.000 1.841 22 c HN 0.926 nan 8.230 nan 0.000 0.501 23 S N 3.245 118.860 115.700 -0.141 0.000 2.515 23 S HA 0.391 4.862 4.470 0.001 0.000 0.285 23 S C 0.184 174.698 174.600 -0.143 0.000 1.265 23 S CA 0.021 58.145 58.200 -0.126 0.000 1.079 23 S CB 0.172 63.345 63.200 -0.046 0.000 0.877 23 S HN 1.517 nan 8.310 nan 0.000 0.493 24 V N 3.938 123.737 119.914 -0.192 0.000 2.435 24 V HA 0.910 5.031 4.120 0.001 0.000 0.290 24 V C 0.124 176.166 176.094 -0.086 0.000 1.030 24 V CA -0.310 61.887 62.300 -0.172 0.000 0.881 24 V CB 0.981 32.579 31.823 -0.375 0.000 0.983 24 V HN 0.943 nan 8.190 nan 0.000 0.445 25 T N 1.294 115.826 114.554 -0.037 0.000 2.888 25 T HA 0.892 5.243 4.350 0.001 0.000 0.288 25 T C 0.890 175.590 174.700 0.000 0.000 1.063 25 T CA 0.320 62.410 62.100 -0.016 0.000 1.010 25 T CB 1.290 70.149 68.868 -0.015 0.000 1.214 25 T HN 2.342 nan 8.240 nan 0.000 0.533 26 G N 1.499 110.301 108.800 0.003 0.000 3.879 26 G HA2 -0.285 3.676 3.960 0.001 0.000 0.318 26 G HA3 -0.285 3.676 3.960 0.001 0.000 0.318 26 G C 0.027 174.944 174.900 0.028 0.000 1.344 26 G CA 0.672 45.775 45.100 0.006 0.000 1.024 26 G HN 1.129 nan 8.290 nan 0.000 0.681 27 D N 1.866 122.294 120.400 0.046 0.000 2.368 27 D HA 0.515 5.155 4.640 0.001 0.000 0.240 27 D C 1.336 177.711 176.300 0.126 0.000 1.169 27 D CA 0.668 54.726 54.000 0.097 0.000 0.906 27 D CB 0.722 41.604 40.800 0.136 0.000 1.187 27 D HN 0.727 nan 8.370 nan 0.000 0.435 28 S N 1.313 117.097 115.700 0.139 0.000 2.600 28 S HA 0.181 4.651 4.470 0.001 0.000 0.265 28 S C 1.222 175.967 174.600 0.242 0.000 1.325 28 S CA -0.512 57.772 58.200 0.140 0.000 1.002 28 S CB 1.042 64.308 63.200 0.111 0.000 0.921 28 S HN 0.607 nan 8.310 nan 0.000 0.554 29 I N -2.045 118.647 120.570 0.203 0.000 4.624 29 I HA 0.011 4.182 4.170 0.001 0.000 0.327 29 I C 1.812 178.108 176.117 0.298 0.000 1.295 29 I CA 0.535 62.026 61.300 0.319 0.000 1.267 29 I CB -0.767 37.235 38.000 0.004 0.000 1.249 29 I HN 0.814 nan 8.210 nan 0.000 0.440 30 T N 0.342 114.997 114.554 0.169 0.000 3.075 30 T HA -0.304 4.047 4.350 0.001 0.000 0.247 30 T C 1.257 176.046 174.700 0.148 0.000 1.003 30 T CA 2.445 64.618 62.100 0.122 0.000 1.182 30 T CB -1.026 67.891 68.868 0.081 0.000 0.800 30 T HN 0.609 nan 8.240 nan 0.000 0.510 31 S N -1.074 114.753 115.700 0.211 0.000 2.227 31 S HA 0.176 4.647 4.470 0.001 0.000 0.267 31 S C -0.084 174.684 174.600 0.278 0.000 0.987 31 S CA -0.110 58.230 58.200 0.233 0.000 1.448 31 S CB -0.094 63.198 63.200 0.154 0.000 1.118 31 S HN 0.568 nan 8.310 nan 0.000 0.555 32 D N 2.153 122.672 120.400 0.198 0.000 2.629 32 D HA -0.063 4.578 4.640 0.001 0.000 0.228 32 D C -0.950 175.266 176.300 -0.140 0.000 1.127 32 D CA 0.753 54.712 54.000 -0.068 0.000 0.855 32 D CB 0.135 40.766 40.800 -0.281 0.000 1.180 32 D HN 0.137 nan 8.370 nan 0.000 0.484 33 Y N 2.688 122.700 120.300 -0.479 0.000 2.436 33 Y HA 0.230 4.781 4.550 0.001 0.000 0.336 33 Y C 0.248 175.835 175.900 -0.522 0.000 1.049 33 Y CA -0.889 56.970 58.100 -0.402 0.000 1.294 33 Y CB -0.237 37.886 38.460 -0.563 0.000 1.179 33 Y HN 0.255 nan 8.280 nan 0.000 0.520 34 W N 0.710 121.964 121.300 -0.076 0.000 2.578 34 W HA 0.729 5.389 4.660 0.001 0.000 0.364 34 W C -0.153 176.276 176.519 -0.150 0.000 1.144 34 W CA -0.395 56.795 57.345 -0.257 0.000 1.242 34 W CB 1.285 30.246 29.460 -0.831 0.000 1.382 34 W HN 0.274 nan 8.180 nan 0.000 0.625 35 S N -1.011 114.729 115.700 0.067 0.000 2.688 35 S HA 0.570 5.041 4.470 0.001 0.000 0.275 35 S C -2.201 172.289 174.600 -0.183 0.000 1.175 35 S CA -0.949 57.256 58.200 0.009 0.000 0.818 35 S CB 1.147 64.276 63.200 -0.119 0.000 1.157 35 S HN 0.413 nan 8.310 nan 0.000 0.482 36 W N 1.201 122.521 121.300 0.034 0.000 2.900 36 W HA 0.728 5.388 4.660 0.001 0.000 0.336 36 W C -1.167 175.318 176.519 -0.056 0.000 1.064 36 W CA -0.361 57.034 57.345 0.082 0.000 1.237 36 W CB 1.027 30.595 29.460 0.181 0.000 1.391 36 W HN 0.352 nan 8.180 nan 0.000 0.468 37 I N 3.549 124.317 120.570 0.331 0.000 2.582 37 I HA 0.535 4.706 4.170 0.001 0.000 0.292 37 I C -0.412 175.939 176.117 0.391 0.000 1.066 37 I CA -1.394 60.079 61.300 0.288 0.000 1.053 37 I CB 1.911 40.058 38.000 0.245 0.000 1.241 37 I HN 0.310 nan 8.210 nan 0.000 0.421 38 R N 4.063 124.662 120.500 0.165 0.000 2.637 38 R HA 0.617 4.958 4.340 0.001 0.000 0.291 38 R C -0.872 175.386 176.300 -0.070 0.000 0.963 38 R CA -1.051 54.989 56.100 -0.099 0.000 0.901 38 R CB 2.383 32.362 30.300 -0.535 0.000 1.160 38 R HN 0.457 nan 8.270 nan 0.000 0.457 39 K N 3.027 123.435 120.400 0.013 0.000 2.394 39 K HA 0.310 4.631 4.320 0.001 0.000 0.260 39 K C -1.117 175.530 176.600 0.079 0.000 0.967 39 K CA -0.515 55.834 56.287 0.103 0.000 0.855 39 K CB 0.733 33.434 32.500 0.335 0.000 1.101 39 K HN 0.272 nan 8.250 nan 0.000 0.433 40 F N 4.269 124.246 119.950 0.045 0.000 2.380 40 F HA 0.307 4.834 4.527 0.001 0.000 0.321 40 F C -0.964 174.865 175.800 0.048 0.000 1.103 40 F CA -2.396 55.619 58.000 0.024 0.000 1.067 40 F CB 0.390 39.407 39.000 0.029 0.000 1.265 40 F HN 0.500 nan 8.300 nan 0.000 0.517 41 P HA -0.157 nan 4.420 nan 0.000 0.217 41 P C 1.139 178.519 177.300 0.134 0.000 1.151 41 P CA 1.843 65.034 63.100 0.151 0.000 0.849 41 P CB -0.052 31.703 31.700 0.091 0.000 0.787 42 G N 0.781 109.671 108.800 0.151 0.000 3.155 42 G HA2 -0.119 3.842 3.960 0.001 0.000 0.213 42 G HA3 -0.119 3.842 3.960 0.001 0.000 0.213 42 G C 0.700 175.672 174.900 0.121 0.000 1.196 42 G CA 0.344 45.516 45.100 0.120 0.000 0.846 42 G HN 0.487 nan 8.290 nan 0.000 0.516 43 N N 0.317 119.097 118.700 0.133 0.000 2.708 43 N HA -0.249 4.492 4.740 0.001 0.000 0.251 43 N C 0.095 175.666 175.510 0.101 0.000 1.123 43 N CA 1.356 54.473 53.050 0.113 0.000 0.739 43 N CB -1.815 36.722 38.487 0.082 0.000 1.113 43 N HN 0.723 nan 8.380 nan 0.000 0.561 44 R N 0.199 120.774 120.500 0.124 0.000 2.338 44 R HA 0.666 5.007 4.340 0.001 0.000 0.317 44 R C 0.019 176.338 176.300 0.032 0.000 0.968 44 R CA -0.999 55.151 56.100 0.084 0.000 0.849 44 R CB 1.136 31.494 30.300 0.096 0.000 1.128 44 R HN 0.093 nan 8.270 nan 0.000 0.448 45 L N 2.248 123.485 121.223 0.025 0.000 2.417 45 L HA 0.298 4.639 4.340 0.001 0.000 0.268 45 L C 0.239 177.091 176.870 -0.029 0.000 1.158 45 L CA 0.032 54.884 54.840 0.020 0.000 0.819 45 L CB 0.960 43.072 42.059 0.087 0.000 1.112 45 L HN 0.794 nan 8.230 nan 0.000 0.458 46 E N 1.769 121.934 120.200 -0.057 0.000 2.290 46 E HA 0.221 4.572 4.350 0.001 0.000 0.274 46 E C -1.750 174.926 176.600 0.127 0.000 0.889 46 E CA -0.769 55.609 56.400 -0.036 0.000 0.760 46 E CB 1.459 31.012 29.700 -0.244 0.000 1.206 46 E HN 0.365 nan 8.360 nan 0.000 0.419 47 Y N 4.502 124.828 120.300 0.044 0.000 2.319 47 Y HA 0.200 4.750 4.550 0.001 0.000 0.328 47 Y C 0.853 176.847 175.900 0.157 0.000 1.133 47 Y CA 0.072 58.238 58.100 0.110 0.000 1.265 47 Y CB 0.955 39.474 38.460 0.098 0.000 1.218 47 Y HN 0.720 nan 8.280 nan 0.000 0.508 48 M N 2.271 121.912 119.600 0.068 0.000 2.068 48 M HA 0.301 4.782 4.480 0.001 0.000 0.220 48 M C 0.956 177.357 176.300 0.169 0.000 1.246 48 M CA 1.114 56.516 55.300 0.170 0.000 1.126 48 M CB -0.299 32.451 32.600 0.250 0.000 1.088 48 M HN 0.758 nan 8.290 nan 0.000 0.435 49 G N -1.923 106.981 108.800 0.173 0.000 2.976 49 G HA2 0.570 4.530 3.960 0.001 0.000 0.276 49 G HA3 0.570 4.530 3.960 0.001 0.000 0.276 49 G C -1.956 173.030 174.900 0.143 0.000 1.207 49 G CA -0.338 44.859 45.100 0.162 0.000 0.803 49 G HN 0.525 nan 8.290 nan 0.000 0.572 50 Y N -2.587 117.779 120.300 0.110 0.000 2.788 50 Y HA 0.707 5.258 4.550 0.001 0.000 0.335 50 Y C -1.396 174.533 175.900 0.048 0.000 1.287 50 Y CA -1.735 56.436 58.100 0.118 0.000 1.068 50 Y CB 1.165 39.756 38.460 0.219 0.000 1.340 50 Y HN 0.634 nan 8.280 nan 0.000 0.449 51 V N 2.187 122.309 119.914 0.347 0.000 2.419 51 V HA 0.604 4.724 4.120 0.001 0.000 0.287 51 V C -0.329 175.805 176.094 0.067 0.000 1.017 51 V CA -0.309 62.068 62.300 0.129 0.000 0.844 51 V CB 0.573 32.419 31.823 0.037 0.000 1.011 51 V HN 0.991 nan 8.190 nan 0.000 0.429 52 S N 3.918 119.546 115.700 -0.120 0.000 2.617 52 S HA 0.682 5.152 4.470 0.001 0.000 0.283 52 S C -0.179 174.071 174.600 -0.583 0.000 1.189 52 S CA -0.724 57.027 58.200 -0.749 0.000 1.036 52 S CB 1.031 63.650 63.200 -0.968 0.000 1.014 52 S HN 1.005 nan 8.310 nan 0.000 0.522 53 Y N 1.636 121.597 120.300 -0.566 0.000 2.987 53 Y HA 0.294 4.845 4.550 0.001 0.000 0.339 53 Y C 1.149 176.944 175.900 -0.175 0.000 1.272 53 Y CA 0.410 58.389 58.100 -0.202 0.000 1.562 53 Y CB 0.035 38.454 38.460 -0.068 0.000 1.253 53 Y HN 1.507 nan 8.280 nan 0.000 0.604 54 S N 1.793 117.562 115.700 0.115 0.000 1.398 54 S HA -0.105 4.365 4.470 0.001 0.000 0.254 54 S C 0.897 175.478 174.600 -0.032 0.000 0.630 54 S CA 0.523 58.743 58.200 0.033 0.000 1.176 54 S CB -2.085 61.017 63.200 -0.163 0.000 0.693 54 S HN 2.704 nan 8.310 nan 0.000 0.489 55 G N 1.085 109.819 108.800 -0.110 0.000 2.321 55 G HA2 0.227 4.188 3.960 0.001 0.000 0.219 55 G HA3 0.227 4.188 3.960 0.001 0.000 0.219 55 G C -0.118 174.692 174.900 -0.150 0.000 1.057 55 G CA 0.842 45.892 45.100 -0.082 0.000 0.849 55 G HN 1.654 nan 8.290 nan 0.000 0.520 56 S N 0.945 116.504 115.700 -0.235 0.000 2.499 56 S HA 0.722 5.193 4.470 0.001 0.000 0.275 56 S C 0.600 174.972 174.600 -0.380 0.000 1.257 56 S CA 0.896 58.893 58.200 -0.338 0.000 1.050 56 S CB 0.703 63.685 63.200 -0.363 0.000 0.937 56 S HN 1.267 nan 8.310 nan 0.000 0.490 57 T N 2.754 116.984 114.554 -0.539 0.000 2.907 57 T HA 0.695 5.045 4.350 0.001 0.000 0.292 57 T C -1.387 172.702 174.700 -1.020 0.000 1.043 57 T CA -0.639 61.063 62.100 -0.664 0.000 1.003 57 T CB 0.947 69.494 68.868 -0.534 0.000 1.084 57 T HN 0.550 nan 8.240 nan 0.000 0.483 58 Y N -0.007 119.666 120.300 -1.045 0.000 2.524 58 Y HA 0.665 5.215 4.550 0.001 0.000 0.347 58 Y C -1.290 174.137 175.900 -0.788 0.000 1.005 58 Y CA -1.169 56.455 58.100 -0.793 0.000 1.025 58 Y CB 2.255 40.296 38.460 -0.699 0.000 1.275 58 Y HN 0.733 nan 8.280 nan 0.000 0.460 59 Y N 0.409 120.751 120.300 0.069 0.000 2.399 59 Y HA 0.216 4.766 4.550 0.001 0.000 0.327 59 Y C -0.341 175.617 175.900 0.096 0.000 1.111 59 Y CA -1.678 56.465 58.100 0.072 0.000 1.047 59 Y CB 1.262 39.750 38.460 0.048 0.000 1.259 59 Y HN 0.557 nan 8.280 nan 0.000 0.434 60 N N 4.824 123.689 118.700 0.274 0.000 2.315 60 N HA -0.034 4.707 4.740 0.001 0.000 0.270 60 N C -1.825 173.790 175.510 0.175 0.000 1.329 60 N CA -0.737 52.439 53.050 0.210 0.000 0.860 60 N CB 0.996 39.607 38.487 0.206 0.000 1.095 60 N HN 0.389 nan 8.380 nan 0.000 0.487 61 P HA -0.126 nan 4.420 nan 0.000 0.216 61 P C 1.325 178.689 177.300 0.106 0.000 1.150 61 P CA 1.101 64.271 63.100 0.117 0.000 0.843 61 P CB 0.233 31.994 31.700 0.100 0.000 0.787 62 S N -0.479 115.289 115.700 0.114 0.000 2.378 62 S HA -0.187 4.284 4.470 0.001 0.000 0.229 62 S C 1.036 175.706 174.600 0.116 0.000 1.052 62 S CA 0.952 59.222 58.200 0.116 0.000 1.084 62 S CB -1.223 62.056 63.200 0.132 0.000 0.950 62 S HN 0.146 nan 8.310 nan 0.000 0.440 63 L N 2.430 123.727 121.223 0.123 0.000 2.448 63 L HA 0.042 4.383 4.340 0.001 0.000 0.278 63 L C 0.719 177.630 176.870 0.069 0.000 1.201 63 L CA -0.580 54.323 54.840 0.106 0.000 1.036 63 L CB 0.176 42.305 42.059 0.117 0.000 1.325 63 L HN 0.143 nan 8.230 nan 0.000 0.441 64 K N 0.925 121.359 120.400 0.056 0.000 2.602 64 K HA -0.304 4.016 4.320 0.001 0.000 0.205 64 K C 1.188 177.796 176.600 0.014 0.000 0.668 64 K CA 2.048 58.356 56.287 0.035 0.000 0.845 64 K CB -0.666 31.848 32.500 0.023 0.000 0.262 64 K HN 0.428 nan 8.250 nan 0.000 1.061 65 S N -0.890 114.800 115.700 -0.017 0.000 3.082 65 S HA 0.233 4.703 4.470 0.001 0.000 0.253 65 S C 0.458 175.003 174.600 -0.092 0.000 0.961 65 S CA -0.482 57.686 58.200 -0.053 0.000 1.129 65 S CB -0.087 63.097 63.200 -0.027 0.000 1.083 65 S HN 0.339 nan 8.310 nan 0.000 0.605 66 R N 0.313 120.766 120.500 -0.079 0.000 2.235 66 R HA 0.243 4.584 4.340 0.001 0.000 0.213 66 R C 1.159 177.377 176.300 -0.137 0.000 1.059 66 R CA 0.474 56.525 56.100 -0.083 0.000 0.997 66 R CB -0.121 30.154 30.300 -0.041 0.000 0.884 66 R HN 0.465 nan 8.270 nan 0.000 0.462 67 I N -0.027 120.417 120.570 -0.210 0.000 3.244 67 I HA 0.091 4.261 4.170 0.001 0.000 0.314 67 I C -0.290 175.578 176.117 -0.415 0.000 1.043 67 I CA -0.165 60.946 61.300 -0.316 0.000 1.099 67 I CB 1.453 39.240 38.000 -0.353 0.000 1.449 67 I HN -0.048 nan 8.210 nan 0.000 0.625 68 S N 3.996 119.460 115.700 -0.393 0.000 2.508 68 S HA 0.317 4.787 4.470 0.001 0.000 0.182 68 S C -0.822 173.781 174.600 0.005 0.000 0.683 68 S CA -0.634 57.430 58.200 -0.227 0.000 0.912 68 S CB -0.303 62.829 63.200 -0.112 0.000 1.441 68 S HN 0.420 nan 8.310 nan 0.000 0.414 69 I N 2.703 123.407 120.570 0.223 0.000 2.720 69 I HA 0.597 4.768 4.170 0.001 0.000 0.287 69 I C 0.846 177.168 176.117 0.340 0.000 1.090 69 I CA -0.067 61.474 61.300 0.401 0.000 1.384 69 I CB 1.589 39.966 38.000 0.629 0.000 1.420 69 I HN 0.556 nan 8.210 nan 0.000 0.575 70 T N 4.048 118.819 114.554 0.362 0.000 2.775 70 T HA 0.558 4.908 4.350 0.001 0.000 0.320 70 T C -1.451 173.403 174.700 0.258 0.000 1.597 70 T CA -0.954 61.309 62.100 0.271 0.000 1.022 70 T CB 1.452 70.466 68.868 0.243 0.000 1.485 70 T HN 0.855 nan 8.240 nan 0.000 0.494 71 R N 1.227 121.821 120.500 0.157 0.000 2.836 71 R HA 0.803 5.143 4.340 0.001 0.000 0.269 71 R C -1.869 174.463 176.300 0.053 0.000 1.010 71 R CA -0.955 55.173 56.100 0.047 0.000 0.930 71 R CB 1.526 31.833 30.300 0.011 0.000 1.218 71 R HN 0.504 nan 8.270 nan 0.000 0.473 72 D N 0.566 120.950 120.400 -0.027 0.000 2.358 72 D HA 0.205 4.846 4.640 0.001 0.000 0.253 72 D C -0.114 176.180 176.300 -0.011 0.000 1.288 72 D CA -0.539 53.483 54.000 0.037 0.000 0.950 72 D CB 1.876 42.766 40.800 0.150 0.000 1.197 72 D HN 0.577 nan 8.370 nan 0.000 0.550 73 T N 0.793 115.351 114.554 0.007 0.000 2.821 73 T HA -0.082 4.268 4.350 0.001 0.000 0.267 73 T C 1.769 176.475 174.700 0.009 0.000 1.046 73 T CA 1.093 63.196 62.100 0.005 0.000 1.139 73 T CB 0.122 69.003 68.868 0.022 0.000 0.871 73 T HN 0.290 nan 8.240 nan 0.000 0.454 74 S N 1.009 116.721 115.700 0.020 0.000 2.355 74 S HA 0.014 4.485 4.470 0.001 0.000 0.222 74 S C 1.731 176.341 174.600 0.017 0.000 1.031 74 S CA 0.797 59.009 58.200 0.020 0.000 0.993 74 S CB -0.083 63.133 63.200 0.026 0.000 0.859 74 S HN 0.221 nan 8.310 nan 0.000 0.453 75 K N 1.756 122.169 120.400 0.023 0.000 2.551 75 K HA 0.223 4.544 4.320 0.001 0.000 0.204 75 K C 0.299 176.891 176.600 -0.014 0.000 1.033 75 K CA -0.202 56.098 56.287 0.023 0.000 1.187 75 K CB -0.561 31.977 32.500 0.063 0.000 0.900 75 K HN 0.240 nan 8.250 nan 0.000 0.499 76 N N 1.778 120.461 118.700 -0.029 0.000 2.602 76 N HA -0.259 4.481 4.740 0.001 0.000 0.242 76 N C 0.193 175.617 175.510 -0.143 0.000 1.200 76 N CA 1.382 54.392 53.050 -0.067 0.000 0.848 76 N CB -0.170 38.287 38.487 -0.050 0.000 1.195 76 N HN 0.632 nan 8.380 nan 0.000 0.585 77 Q N -0.362 119.336 119.800 -0.170 0.000 2.240 77 Q HA 0.513 4.854 4.340 0.001 0.000 0.260 77 Q C -0.496 175.215 176.000 -0.481 0.000 1.018 77 Q CA -0.904 54.712 55.803 -0.312 0.000 0.898 77 Q CB 1.405 29.981 28.738 -0.270 0.000 1.301 77 Q HN 0.289 nan 8.270 nan 0.000 0.469 78 Y N -1.478 118.387 120.300 -0.725 0.000 2.545 78 Y HA 0.687 5.238 4.550 0.001 0.000 0.348 78 Y C -1.816 173.730 175.900 -0.590 0.000 1.002 78 Y CA -1.232 56.452 58.100 -0.694 0.000 1.039 78 Y CB 1.277 39.519 38.460 -0.363 0.000 1.271 78 Y HN 0.611 nan 8.280 nan 0.000 0.467 79 Y N 2.538 122.975 120.300 0.227 0.000 2.675 79 Y HA 0.764 5.314 4.550 0.001 0.000 0.328 79 Y C -0.933 175.137 175.900 0.283 0.000 1.092 79 Y CA -1.586 56.623 58.100 0.180 0.000 1.190 79 Y CB 1.585 40.077 38.460 0.054 0.000 1.350 79 Y HN 0.778 nan 8.280 nan 0.000 0.525 80 L N 0.914 122.152 121.223 0.025 0.000 2.431 80 L HA 0.707 5.048 4.340 0.001 0.000 0.266 80 L C -1.815 174.860 176.870 -0.326 0.000 0.978 80 L CA -0.374 54.191 54.840 -0.458 0.000 0.822 80 L CB 2.275 43.368 42.059 -1.611 0.000 1.310 80 L HN 0.604 nan 8.230 nan 0.000 0.409 81 D N 3.924 124.167 120.400 -0.263 0.000 2.429 81 D HA 0.261 4.902 4.640 0.001 0.000 0.255 81 D C -1.500 174.675 176.300 -0.209 0.000 1.257 81 D CA -0.073 53.797 54.000 -0.217 0.000 0.890 81 D CB 0.977 41.700 40.800 -0.128 0.000 1.267 81 D HN 0.533 nan 8.370 nan 0.000 0.521 82 L N 2.914 123.992 121.223 -0.242 0.000 2.325 82 L HA 0.362 4.702 4.340 0.001 0.000 0.284 82 L C 0.165 176.954 176.870 -0.135 0.000 1.089 82 L CA -0.025 54.710 54.840 -0.176 0.000 0.836 82 L CB 0.171 42.128 42.059 -0.169 0.000 1.184 82 L HN 0.157 nan 8.230 nan 0.000 0.444 83 N N 1.839 120.474 118.700 -0.107 0.000 2.408 83 N HA 0.077 4.818 4.740 0.001 0.000 0.260 83 N C 0.010 175.486 175.510 -0.058 0.000 1.242 83 N CA 0.213 53.213 53.050 -0.083 0.000 0.959 83 N CB 1.188 39.629 38.487 -0.077 0.000 1.201 83 N HN 0.650 nan 8.380 nan 0.000 0.511 84 S N -0.135 115.537 115.700 -0.047 0.000 3.231 84 S HA -0.141 4.330 4.470 0.001 0.000 0.334 84 S C 0.225 174.812 174.600 -0.021 0.000 0.910 84 S CA 0.095 58.276 58.200 -0.031 0.000 1.342 84 S CB -1.570 61.617 63.200 -0.022 0.000 0.950 84 S HN 0.382 nan 8.310 nan 0.000 0.526 85 V N 1.815 121.713 119.914 -0.026 0.000 3.319 85 V HA 0.947 5.067 4.120 0.001 0.000 0.303 85 V C 0.680 176.776 176.094 0.004 0.000 1.094 85 V CA 0.347 62.641 62.300 -0.010 0.000 1.106 85 V CB 1.357 33.163 31.823 -0.029 0.000 1.099 85 V HN 1.184 nan 8.190 nan 0.000 0.476 86 T N -0.902 113.665 114.554 0.022 0.000 2.718 86 T HA 0.290 4.641 4.350 0.001 0.000 0.306 86 T C 0.684 175.400 174.700 0.027 0.000 1.485 86 T CA 0.370 62.481 62.100 0.019 0.000 0.997 86 T CB 1.096 69.973 68.868 0.015 0.000 1.504 86 T HN 0.856 nan 8.240 nan 0.000 0.497 87 T N 1.478 116.040 114.554 0.014 0.000 2.544 87 T HA -0.121 4.229 4.350 0.001 0.000 0.264 87 T C 1.643 176.334 174.700 -0.014 0.000 1.096 87 T CA 2.239 64.345 62.100 0.010 0.000 1.181 87 T CB -0.608 68.259 68.868 -0.001 0.000 0.864 87 T HN 0.707 nan 8.240 nan 0.000 0.415 88 E N 1.319 121.483 120.200 -0.059 0.000 2.208 88 E HA -0.176 4.175 4.350 0.001 0.000 0.202 88 E C 1.755 178.265 176.600 -0.149 0.000 1.014 88 E CA 1.228 57.526 56.400 -0.172 0.000 0.819 88 E CB -0.631 28.974 29.700 -0.158 0.000 0.735 88 E HN 0.555 nan 8.360 nan 0.000 0.469 89 D N 0.636 121.061 120.400 0.041 0.000 2.403 89 D HA -0.071 4.570 4.640 0.001 0.000 0.227 89 D C 0.356 176.811 176.300 0.260 0.000 0.995 89 D CA 0.697 54.829 54.000 0.219 0.000 0.928 89 D CB -0.521 40.404 40.800 0.207 0.000 0.887 89 D HN 0.199 nan 8.370 nan 0.000 0.529 90 T N -1.210 113.416 114.554 0.120 0.000 2.727 90 T HA 0.643 4.994 4.350 0.001 0.000 0.295 90 T C 0.088 174.883 174.700 0.159 0.000 0.915 90 T CA -0.585 61.606 62.100 0.152 0.000 1.066 90 T CB 1.376 70.311 68.868 0.113 0.000 0.891 90 T HN 0.093 nan 8.240 nan 0.000 0.516 91 A N 2.586 125.530 122.820 0.207 0.000 2.552 91 A HA 0.782 5.102 4.320 0.001 0.000 0.308 91 A C -0.406 177.197 177.584 0.033 0.000 1.114 91 A CA -0.894 51.228 52.037 0.141 0.000 0.610 91 A CB 0.895 20.052 19.000 0.263 0.000 1.402 91 A HN 0.821 nan 8.150 nan 0.000 0.563 92 T N 0.375 114.873 114.554 -0.094 0.000 2.791 92 T HA 0.629 4.979 4.350 0.001 0.000 0.288 92 T C -1.689 172.823 174.700 -0.314 0.000 0.999 92 T CA -0.059 61.958 62.100 -0.139 0.000 0.952 92 T CB -0.244 68.519 68.868 -0.176 0.000 0.938 92 T HN 0.370 nan 8.240 nan 0.000 0.444 93 Y N 4.693 124.952 120.300 -0.069 0.000 2.316 93 Y HA 0.540 5.090 4.550 0.001 0.000 0.331 93 Y C -0.218 175.768 175.900 0.143 0.000 1.083 93 Y CA -0.499 57.655 58.100 0.090 0.000 1.206 93 Y CB 0.633 39.141 38.460 0.080 0.000 1.195 93 Y HN 0.566 nan 8.280 nan 0.000 0.497 94 Y N 0.753 121.362 120.300 0.516 0.000 2.602 94 Y HA 0.668 5.219 4.550 0.001 0.000 0.342 94 Y C -0.288 175.770 175.900 0.264 0.000 1.029 94 Y CA -2.130 56.216 58.100 0.410 0.000 1.080 94 Y CB 1.121 39.834 38.460 0.421 0.000 1.284 94 Y HN 0.657 nan 8.280 nan 0.000 0.485 95 c N 0.104 118.752 118.600 0.079 0.000 2.455 95 c HA 1.043 5.614 4.570 0.001 0.000 0.320 95 c C 0.092 174.024 174.090 -0.264 0.000 1.226 95 c CA -0.554 55.486 56.329 -0.483 0.000 1.569 95 c CB 0.310 42.177 42.510 -1.071 0.000 2.200 95 c HN 1.119 nan 8.230 nan 0.000 0.491 96 A N 2.609 125.257 122.820 -0.286 0.000 2.985 96 A HA 0.996 5.317 4.320 0.001 0.000 0.248 96 A C -1.008 176.563 177.584 -0.022 0.000 1.195 96 A CA -0.513 51.314 52.037 -0.351 0.000 0.798 96 A CB 1.094 19.575 19.000 -0.865 0.000 1.376 96 A HN 1.273 nan 8.150 nan 0.000 0.574 97 N N -0.877 117.715 118.700 -0.179 0.000 2.454 97 N HA 0.143 4.883 4.740 0.001 0.000 0.291 97 N C 0.440 175.858 175.510 -0.153 0.000 1.079 97 N CA -0.251 52.606 53.050 -0.321 0.000 0.893 97 N CB 0.778 38.884 38.487 -0.635 0.000 1.512 97 N HN 1.054 nan 8.380 nan 0.000 0.497 98 W N 2.277 123.360 121.300 -0.360 0.000 2.387 98 W HA -0.499 4.161 4.660 0.001 0.000 0.333 98 W C 0.121 176.508 176.519 -0.219 0.000 1.782 98 W CA 2.513 59.667 57.345 -0.319 0.000 1.878 98 W CB -0.860 28.350 29.460 -0.418 0.000 0.919 98 W HN 0.552 nan 8.180 nan 0.000 0.467 99 D N -0.716 119.470 120.400 -0.358 0.000 2.096 99 D HA 0.159 4.800 4.640 0.001 0.000 0.214 99 D C 1.540 177.697 176.300 -0.237 0.000 0.974 99 D CA 2.685 56.402 54.000 -0.471 0.000 0.890 99 D CB -0.759 39.833 40.800 -0.348 0.000 1.016 99 D HN 0.425 nan 8.370 nan 0.000 0.447 100 G N -0.031 108.702 108.800 -0.113 0.000 3.977 100 G HA2 -0.105 3.856 3.960 0.001 0.000 0.224 100 G HA3 -0.105 3.856 3.960 0.001 0.000 0.224 100 G C 0.280 175.340 174.900 0.266 0.000 0.978 100 G CA 0.344 45.535 45.100 0.151 0.000 1.222 100 G HN 0.172 nan 8.290 nan 0.000 0.696 101 D N -0.070 120.290 120.400 -0.066 0.000 2.123 101 D HA -0.019 4.621 4.640 0.001 0.000 0.196 101 D C 0.533 176.734 176.300 -0.164 0.000 0.992 101 D CA 1.485 55.320 54.000 -0.274 0.000 0.833 101 D CB 0.057 40.510 40.800 -0.579 0.000 0.954 101 D HN 0.584 nan 8.370 nan 0.000 0.455 102 Y N -2.180 118.220 120.300 0.167 0.000 2.536 102 Y HA 0.489 5.040 4.550 0.001 0.000 0.347 102 Y C -0.613 175.472 175.900 0.309 0.000 1.000 102 Y CA -1.681 56.554 58.100 0.225 0.000 1.051 102 Y CB 1.512 40.050 38.460 0.131 0.000 1.259 102 Y HN -0.118 nan 8.280 nan 0.000 0.468 103 W N -0.531 120.906 121.300 0.227 0.000 3.305 103 W HA 0.737 5.397 4.660 0.001 0.000 0.398 103 W C -0.428 176.186 176.519 0.159 0.000 1.077 103 W CA -1.108 56.326 57.345 0.149 0.000 1.137 103 W CB 0.823 30.311 29.460 0.047 0.000 1.501 103 W HN 0.621 nan 8.180 nan 0.000 0.612 104 G N -0.600 108.494 108.800 0.490 0.000 2.672 104 G HA2 0.387 4.348 3.960 0.001 0.000 0.292 104 G HA3 0.387 4.348 3.960 0.001 0.000 0.292 104 G C -0.283 174.864 174.900 0.413 0.000 1.375 104 G CA -0.590 44.720 45.100 0.350 0.000 0.890 104 G HN 0.408 nan 8.290 nan 0.000 0.476 105 Q N -0.177 119.792 119.800 0.282 0.000 2.156 105 Q HA 0.135 4.476 4.340 0.001 0.000 0.211 105 Q C 1.338 177.519 176.000 0.302 0.000 0.995 105 Q CA 1.442 57.392 55.803 0.245 0.000 0.877 105 Q CB -0.247 28.583 28.738 0.152 0.000 0.920 105 Q HN 1.552 nan 8.270 nan 0.000 0.416 106 G N -0.472 108.489 108.800 0.269 0.000 2.629 106 G HA2 -0.060 3.900 3.960 0.001 0.000 0.686 106 G HA3 -0.060 3.900 3.960 0.001 0.000 0.686 106 G C -0.959 173.952 174.900 0.019 0.000 1.232 106 G CA -0.354 44.750 45.100 0.006 0.000 0.803 106 G HN 0.154 nan 8.290 nan 0.000 0.638 107 T N 0.117 114.662 114.554 -0.015 0.000 3.109 107 T HA 0.520 4.871 4.350 0.001 0.000 0.311 107 T C -0.503 174.233 174.700 0.059 0.000 1.011 107 T CA -0.403 61.725 62.100 0.047 0.000 1.026 107 T CB 1.114 70.029 68.868 0.079 0.000 1.047 107 T HN 1.588 nan 8.240 nan 0.000 0.448 108 L N 6.021 127.276 121.223 0.054 0.000 2.416 108 L HA 0.696 5.037 4.340 0.001 0.000 0.272 108 L C -0.864 176.073 176.870 0.111 0.000 1.161 108 L CA 0.311 55.200 54.840 0.082 0.000 0.845 108 L CB 0.886 42.984 42.059 0.065 0.000 1.119 108 L HN 0.518 nan 8.230 nan 0.000 0.464 109 V N 3.845 123.860 119.914 0.169 0.000 2.569 109 V HA 0.463 4.584 4.120 0.001 0.000 0.301 109 V C -0.357 175.841 176.094 0.174 0.000 1.044 109 V CA -0.560 61.837 62.300 0.161 0.000 0.874 109 V CB 2.105 34.051 31.823 0.204 0.000 1.002 109 V HN 0.918 nan 8.190 nan 0.000 0.424 110 T N 1.980 116.610 114.554 0.127 0.000 2.859 110 T HA 0.735 5.085 4.350 0.001 0.000 0.281 110 T C -0.529 174.224 174.700 0.088 0.000 1.005 110 T CA -0.784 61.403 62.100 0.146 0.000 1.025 110 T CB 1.969 70.969 68.868 0.221 0.000 0.977 110 T HN 0.263 nan 8.240 nan 0.000 0.458 111 V N 2.474 122.447 119.914 0.099 0.000 2.276 111 V HA 0.620 4.740 4.120 0.001 0.000 0.268 111 V C -0.113 176.020 176.094 0.064 0.000 1.032 111 V CA -0.461 61.873 62.300 0.055 0.000 0.810 111 V CB 0.538 32.391 31.823 0.050 0.000 1.060 111 V HN 1.077 nan 8.190 nan 0.000 0.446 112 S N 2.524 118.248 115.700 0.040 0.000 2.540 112 S HA 0.720 5.191 4.470 0.001 0.000 0.275 112 S C 0.792 175.374 174.600 -0.030 0.000 1.123 112 S CA 0.291 58.525 58.200 0.056 0.000 0.907 112 S CB 2.181 65.506 63.200 0.208 0.000 1.081 112 S HN 0.759 nan 8.310 nan 0.000 0.476 113 A N 2.734 125.552 122.820 -0.002 0.000 2.208 113 A HA 0.609 4.929 4.320 0.001 0.000 0.209 113 A C 1.173 178.738 177.584 -0.032 0.000 1.161 113 A CA 0.813 52.837 52.037 -0.023 0.000 0.782 113 A CB -0.725 18.273 19.000 -0.002 0.000 0.816 113 A HN 1.132 nan 8.150 nan 0.000 0.477 114 A N -0.136 122.679 122.820 -0.009 0.000 2.267 114 A HA 0.574 4.895 4.320 0.001 0.000 0.271 114 A C 0.315 177.778 177.584 -0.202 0.000 1.131 114 A CA 0.001 52.053 52.037 0.025 0.000 0.818 114 A CB 0.248 19.446 19.000 0.329 0.000 1.118 114 A HN 0.399 nan 8.150 nan 0.000 0.501 115 K N -1.158 119.139 120.400 -0.173 0.000 2.477 115 K HA 0.443 4.764 4.320 0.001 0.000 0.255 115 K C -0.344 176.138 176.600 -0.198 0.000 0.952 115 K CA -0.340 55.789 56.287 -0.264 0.000 0.826 115 K CB 1.924 34.358 32.500 -0.110 0.000 1.331 115 K HN 0.735 nan 8.250 nan 0.000 0.437 116 T N 1.360 115.786 114.554 -0.214 0.000 2.819 116 T HA 0.003 4.353 4.350 0.001 0.000 0.282 116 T C -0.422 174.351 174.700 0.121 0.000 1.013 116 T CA 0.932 63.022 62.100 -0.016 0.000 1.159 116 T CB -0.421 68.420 68.868 -0.044 0.000 1.007 116 T HN 0.618 nan 8.240 nan 0.000 0.514 117 T N 5.605 120.320 114.554 0.269 0.000 2.921 117 T HA 0.655 5.006 4.350 0.001 0.000 0.297 117 T C -3.091 171.781 174.700 0.287 0.000 1.013 117 T CA -1.795 60.439 62.100 0.224 0.000 0.990 117 T CB 2.204 71.186 68.868 0.191 0.000 1.023 117 T HN 0.426 nan 8.240 nan 0.000 0.447 118 P HA 0.337 nan 4.420 nan 0.000 0.273 118 P C -2.640 174.700 177.300 0.066 0.000 1.250 118 P CA -1.273 61.938 63.100 0.184 0.000 0.793 118 P CB -0.249 31.515 31.700 0.108 0.000 1.011 119 P HA 0.180 nan 4.420 nan 0.000 0.279 119 P C -0.627 176.600 177.300 -0.121 0.000 1.276 119 P CA -0.432 62.609 63.100 -0.099 0.000 0.801 119 P CB 0.708 32.243 31.700 -0.275 0.000 1.127 120 S N -0.266 115.317 115.700 -0.195 0.000 2.733 120 S HA 0.371 4.842 4.470 0.001 0.000 0.307 120 S C -0.760 173.515 174.600 -0.542 0.000 1.127 120 S CA -0.552 57.408 58.200 -0.399 0.000 1.097 120 S CB -0.056 62.891 63.200 -0.422 0.000 1.003 120 S HN 0.134 nan 8.310 nan 0.000 0.477 121 V N 6.298 125.935 119.914 -0.463 0.000 2.348 121 V HA 0.431 4.552 4.120 0.001 0.000 0.270 121 V C -0.987 174.948 176.094 -0.265 0.000 1.037 121 V CA -0.584 61.526 62.300 -0.317 0.000 0.872 121 V CB -0.103 31.602 31.823 -0.196 0.000 1.002 121 V HN 0.694 nan 8.190 nan 0.000 0.464 122 Y N 6.553 126.849 120.300 -0.007 0.000 2.360 122 Y HA 0.552 5.103 4.550 0.001 0.000 0.337 122 Y C -2.124 173.787 175.900 0.019 0.000 1.039 122 Y CA -3.358 54.747 58.100 0.008 0.000 1.109 122 Y CB 1.924 40.394 38.460 0.016 0.000 1.201 122 Y HN 0.413 nan 8.280 nan 0.000 0.458 123 P HA 0.280 nan 4.420 nan 0.000 0.290 123 P C -0.936 176.445 177.300 0.135 0.000 1.276 123 P CA -0.255 62.935 63.100 0.150 0.000 0.808 123 P CB 1.426 33.198 31.700 0.119 0.000 0.966 124 L N 2.901 124.216 121.223 0.154 0.000 2.264 124 L HA 0.531 4.872 4.340 0.001 0.000 0.287 124 L C 0.616 177.551 176.870 0.109 0.000 1.039 124 L CA -0.708 54.204 54.840 0.120 0.000 0.829 124 L CB 1.073 43.209 42.059 0.129 0.000 1.211 124 L HN 0.386 nan 8.230 nan 0.000 0.427 125 A N 6.148 129.012 122.820 0.073 0.000 2.301 125 A HA 0.763 5.084 4.320 0.001 0.000 0.312 125 A C -2.125 175.483 177.584 0.040 0.000 1.182 125 A CA -1.266 50.807 52.037 0.059 0.000 0.826 125 A CB 0.233 19.261 19.000 0.047 0.000 1.134 125 A HN 0.474 nan 8.150 nan 0.000 0.501 126 P HA 0.234 nan 4.420 nan 0.000 0.269 126 P C 0.598 177.908 177.300 0.016 0.000 1.215 126 P CA 0.202 63.315 63.100 0.021 0.000 0.780 126 P CB 0.694 32.404 31.700 0.017 0.000 0.898 127 G N 0.442 109.248 108.800 0.010 0.000 2.546 127 G HA2 0.236 4.196 3.960 0.001 0.000 0.239 127 G HA3 0.236 4.196 3.960 0.001 0.000 0.239 127 G C 0.660 175.564 174.900 0.006 0.000 1.476 127 G CA -0.290 44.814 45.100 0.006 0.000 1.064 127 G HN 0.480 nan 8.290 nan 0.000 0.561 128 S N -0.342 115.360 115.700 0.004 0.000 2.526 128 S HA 0.429 4.900 4.470 0.001 0.000 0.220 128 S C 1.121 175.722 174.600 0.002 0.000 1.017 128 S CA 0.222 58.424 58.200 0.003 0.000 0.930 128 S CB 0.421 63.623 63.200 0.003 0.000 0.856 128 S HN 0.908 nan 8.310 nan 0.000 0.497 129 A N 2.174 124.995 122.820 0.001 0.000 2.565 129 A HA 0.597 4.917 4.320 0.001 0.000 0.237 129 A C 0.838 178.422 177.584 -0.000 0.000 1.053 129 A CA 0.239 52.276 52.037 -0.000 0.000 0.755 129 A CB -0.181 18.818 19.000 -0.001 0.000 0.980 129 A HN 0.493 nan 8.150 nan 0.000 0.506 130 A N 2.191 125.010 122.820 -0.001 0.000 2.296 130 A HA 0.647 4.968 4.320 0.001 0.000 0.276 130 A C 0.448 178.031 177.584 -0.002 0.000 1.356 130 A CA 0.178 52.215 52.037 -0.001 0.000 0.825 130 A CB 0.215 19.214 19.000 -0.001 0.000 1.308 130 A HN 1.023 nan 8.150 nan 0.000 0.515 131 Q N -2.579 117.220 119.800 -0.002 0.000 2.693 131 Q HA 0.400 4.740 4.340 0.001 0.000 0.306 131 Q C -1.055 174.943 176.000 -0.003 0.000 0.969 131 Q CA -0.580 55.221 55.803 -0.003 0.000 0.757 131 Q CB 1.130 29.866 28.738 -0.004 0.000 1.494 131 Q HN 0.493 nan 8.270 nan 0.000 0.459 132 T N 1.424 115.976 114.554 -0.003 0.000 3.285 132 T HA 0.238 4.588 4.350 0.001 0.000 0.232 132 T C -0.763 173.936 174.700 -0.002 0.000 0.973 132 T CA 0.024 62.122 62.100 -0.002 0.000 1.023 132 T CB -1.134 67.733 68.868 -0.002 0.000 1.158 132 T HN 0.495 nan 8.240 nan 0.000 0.590 133 N N 0.725 119.423 118.700 -0.003 0.000 8.480 133 N HA -0.125 4.615 4.740 0.001 0.000 0.051 133 N C -0.696 174.812 175.510 -0.004 0.000 0.842 133 N CA 0.060 53.108 53.050 -0.003 0.000 1.422 133 N CB -0.131 38.355 38.487 -0.003 0.000 1.022 133 N HN 0.335 nan 8.380 nan 0.000 1.441 134 S N 2.840 118.537 115.700 -0.004 0.000 2.962 134 S HA 0.289 4.760 4.470 0.001 0.000 0.320 134 S C 0.679 175.275 174.600 -0.006 0.000 1.186 134 S CA -0.234 57.964 58.200 -0.004 0.000 1.180 134 S CB -0.264 62.934 63.200 -0.003 0.000 1.491 134 S HN 0.467 nan 8.310 nan 0.000 0.556 135 M N 4.084 123.680 119.600 -0.008 0.000 2.073 135 M HA 0.262 4.742 4.480 0.001 0.000 0.261 135 M C -0.970 175.321 176.300 -0.015 0.000 0.928 135 M CA -0.468 54.825 55.300 -0.012 0.000 1.006 135 M CB 1.705 34.299 32.600 -0.011 0.000 1.893 135 M HN 0.445 nan 8.290 nan 0.000 0.440 136 V N 4.527 124.430 119.914 -0.018 0.000 2.450 136 V HA 0.195 4.316 4.120 0.001 0.000 0.281 136 V C 0.070 176.141 176.094 -0.039 0.000 1.019 136 V CA 0.925 63.212 62.300 -0.021 0.000 1.062 136 V CB 1.206 33.020 31.823 -0.014 0.000 0.979 136 V HN 0.829 nan 8.190 nan 0.000 0.477 137 T N 7.905 122.438 114.554 -0.036 0.000 2.772 137 T HA 0.631 4.982 4.350 0.001 0.000 0.288 137 T C -0.795 173.877 174.700 -0.047 0.000 0.994 137 T CA -0.655 61.413 62.100 -0.052 0.000 0.951 137 T CB 0.570 69.422 68.868 -0.026 0.000 0.933 137 T HN 0.399 nan 8.240 nan 0.000 0.447 138 L N 4.055 125.219 121.223 -0.098 0.000 2.313 138 L HA 0.989 5.330 4.340 0.001 0.000 0.268 138 L C 0.850 177.684 176.870 -0.060 0.000 1.010 138 L CA -0.430 54.377 54.840 -0.055 0.000 0.814 138 L CB 1.775 43.802 42.059 -0.053 0.000 1.304 138 L HN 0.914 nan 8.230 nan 0.000 0.441 139 G N -1.278 107.609 108.800 0.145 0.000 2.684 139 G HA2 0.596 4.556 3.960 0.001 0.000 0.290 139 G HA3 0.596 4.556 3.960 0.001 0.000 0.290 139 G C -2.147 173.040 174.900 0.480 0.000 1.425 139 G CA -0.443 44.852 45.100 0.325 0.000 0.822 139 G HN 0.717 nan 8.290 nan 0.000 0.482 140 c N -0.085 118.804 118.600 0.481 0.000 2.994 140 c HA 0.857 5.427 4.570 0.001 0.000 0.305 140 c C -1.427 172.768 174.090 0.174 0.000 1.251 140 c CA -0.634 55.844 56.329 0.249 0.000 1.478 140 c CB 1.183 43.706 42.510 0.022 0.000 1.922 140 c HN 0.919 nan 8.230 nan 0.000 0.472 141 L N 4.875 126.172 121.223 0.123 0.000 2.385 141 L HA 0.820 5.161 4.340 0.001 0.000 0.273 141 L C -0.760 176.130 176.870 0.032 0.000 0.990 141 L CA -0.168 54.737 54.840 0.110 0.000 0.821 141 L CB 2.046 44.202 42.059 0.161 0.000 1.279 141 L HN 0.586 nan 8.230 nan 0.000 0.412 142 V N 2.577 122.501 119.914 0.017 0.000 2.304 142 V HA 0.603 4.724 4.120 0.001 0.000 0.278 142 V C -0.269 175.869 176.094 0.074 0.000 1.018 142 V CA -0.708 61.563 62.300 -0.048 0.000 0.814 142 V CB 0.663 32.401 31.823 -0.141 0.000 1.021 142 V HN 0.802 nan 8.190 nan 0.000 0.440 143 K N 3.244 123.662 120.400 0.031 0.000 2.270 143 K HA 0.697 5.017 4.320 0.001 0.000 0.255 143 K C 0.531 177.171 176.600 0.067 0.000 0.936 143 K CA -0.037 56.304 56.287 0.089 0.000 0.809 143 K CB 1.746 34.304 32.500 0.098 0.000 1.131 143 K HN 1.380 nan 8.250 nan 0.000 0.427 144 G N 3.795 112.644 108.800 0.083 0.000 2.462 144 G HA2 -0.254 3.706 3.960 0.001 0.000 0.283 144 G HA3 -0.254 3.706 3.960 0.001 0.000 0.283 144 G C -0.991 173.964 174.900 0.091 0.000 1.043 144 G CA 0.759 45.880 45.100 0.036 0.000 1.300 144 G HN 0.636 nan 8.290 nan 0.000 0.518 145 Y N -1.071 119.213 120.300 -0.026 0.000 2.634 145 Y HA 0.883 5.434 4.550 0.001 0.000 0.340 145 Y C -0.581 175.427 175.900 0.181 0.000 1.058 145 Y CA -2.870 55.196 58.100 -0.057 0.000 1.081 145 Y CB 1.643 39.837 38.460 -0.443 0.000 1.295 145 Y HN 0.480 nan 8.280 nan 0.000 0.487 146 F N 2.803 122.958 119.950 0.342 0.000 2.651 146 F HA 0.397 4.924 4.527 0.001 0.000 0.327 146 F C -2.936 173.085 175.800 0.367 0.000 1.133 146 F CA -1.987 56.192 58.000 0.297 0.000 1.076 146 F CB 2.385 41.477 39.000 0.154 0.000 1.315 146 F HN 0.451 nan 8.300 nan 0.000 0.499 147 P HA 0.290 nan 4.420 nan 0.000 0.332 147 P C -1.021 176.610 177.300 0.553 0.000 1.298 147 P CA -0.157 63.435 63.100 0.821 0.000 0.755 147 P CB 1.384 33.356 31.700 0.454 0.000 1.465 148 E N -0.321 119.982 120.200 0.172 0.000 2.322 148 E HA 0.326 4.677 4.350 0.001 0.000 0.257 148 E C -1.837 174.827 176.600 0.107 0.000 1.155 148 E CA -1.382 55.082 56.400 0.105 0.000 0.936 148 E CB -0.026 29.578 29.700 -0.160 0.000 1.130 148 E HN 0.446 nan 8.360 nan 0.000 0.465 149 P HA 0.287 nan 4.420 nan 0.000 0.317 149 P C -0.976 176.339 177.300 0.026 0.000 1.301 149 P CA -0.460 62.661 63.100 0.034 0.000 0.799 149 P CB 1.037 32.751 31.700 0.024 0.000 1.344 150 V N -3.412 116.462 119.914 -0.066 0.000 3.130 150 V HA 0.745 4.865 4.120 0.001 0.000 0.310 150 V C -1.277 174.768 176.094 -0.082 0.000 1.158 150 V CA -0.550 61.684 62.300 -0.110 0.000 1.029 150 V CB 1.729 33.334 31.823 -0.363 0.000 1.057 150 V HN 0.512 nan 8.190 nan 0.000 0.436 151 T N 2.853 117.358 114.554 -0.081 0.000 2.977 151 T HA 0.525 4.876 4.350 0.001 0.000 0.346 151 T C -0.651 173.991 174.700 -0.097 0.000 1.140 151 T CA -0.213 61.849 62.100 -0.063 0.000 1.040 151 T CB 0.826 69.671 68.868 -0.038 0.000 1.046 151 T HN 0.714 nan 8.240 nan 0.000 0.494 152 V N 4.377 124.232 119.914 -0.097 0.000 2.350 152 V HA 0.694 4.815 4.120 0.001 0.000 0.276 152 V C 0.426 176.448 176.094 -0.120 0.000 1.028 152 V CA -0.317 61.887 62.300 -0.160 0.000 0.860 152 V CB 1.378 33.110 31.823 -0.152 0.000 0.990 152 V HN 0.994 nan 8.190 nan 0.000 0.453 153 T N 3.034 117.475 114.554 -0.188 0.000 2.921 153 T HA 0.508 4.858 4.350 0.001 0.000 0.297 153 T C -1.118 173.487 174.700 -0.159 0.000 1.013 153 T CA -0.590 61.469 62.100 -0.069 0.000 0.990 153 T CB 0.920 69.780 68.868 -0.013 0.000 1.023 153 T HN 0.421 nan 8.240 nan 0.000 0.447 154 W N 2.640 123.941 121.300 0.002 0.000 2.287 154 W HA 0.397 5.057 4.660 0.001 0.000 0.313 154 W C 0.401 176.923 176.519 0.004 0.000 1.267 154 W CA -0.078 57.271 57.345 0.007 0.000 1.201 154 W CB 0.154 29.621 29.460 0.012 0.000 1.196 154 W HN 0.803 nan 8.180 nan 0.000 0.536 155 N N 2.563 121.367 118.700 0.174 0.000 2.724 155 N HA -0.234 4.506 4.740 0.001 0.000 0.293 155 N C -0.369 175.185 175.510 0.073 0.000 1.090 155 N CA 1.143 54.255 53.050 0.102 0.000 0.793 155 N CB -1.387 37.173 38.487 0.121 0.000 0.958 155 N HN 0.444 nan 8.380 nan 0.000 0.575 156 S N -0.052 115.667 115.700 0.032 0.000 4.536 156 S HA -0.080 4.391 4.470 0.001 0.000 0.236 156 S C 1.729 176.352 174.600 0.039 0.000 0.535 156 S CA 0.857 59.069 58.200 0.021 0.000 1.258 156 S CB -1.002 62.204 63.200 0.010 0.000 2.224 156 S HN 1.199 nan 8.310 nan 0.000 0.323 157 G N 2.485 111.312 108.800 0.046 0.000 2.296 157 G HA2 -0.451 3.509 3.960 0.001 0.000 0.284 157 G HA3 -0.451 3.509 3.960 0.001 0.000 0.284 157 G C 1.310 176.242 174.900 0.052 0.000 1.014 157 G CA 1.533 46.663 45.100 0.049 0.000 0.686 157 G HN 0.883 nan 8.290 nan 0.000 0.540 158 S N -0.737 114.998 115.700 0.059 0.000 2.349 158 S HA 0.118 4.589 4.470 0.001 0.000 0.216 158 S C 1.379 176.014 174.600 0.059 0.000 1.033 158 S CA 0.657 58.888 58.200 0.052 0.000 1.021 158 S CB -0.185 63.045 63.200 0.051 0.000 0.968 158 S HN 0.411 nan 8.310 nan 0.000 0.426 159 L N 2.186 123.464 121.223 0.092 0.000 2.600 159 L HA 0.108 4.448 4.340 0.001 0.000 0.278 159 L C 1.135 178.051 176.870 0.077 0.000 1.139 159 L CA -0.005 54.884 54.840 0.082 0.000 0.933 159 L CB 0.885 43.016 42.059 0.119 0.000 1.266 159 L HN 0.392 nan 8.230 nan 0.000 0.471 160 S N 0.892 116.609 115.700 0.030 0.000 2.807 160 S HA 0.058 4.529 4.470 0.001 0.000 0.247 160 S C 0.876 175.461 174.600 -0.025 0.000 1.078 160 S CA -0.128 58.079 58.200 0.012 0.000 0.867 160 S CB 0.394 63.599 63.200 0.008 0.000 0.797 160 S HN 0.516 nan 8.310 nan 0.000 0.515 161 S N 2.424 118.110 115.700 -0.023 0.000 2.643 161 S HA 0.432 4.903 4.470 0.001 0.000 0.329 161 S C 0.699 175.261 174.600 -0.064 0.000 1.193 161 S CA 0.626 58.804 58.200 -0.038 0.000 1.293 161 S CB -0.655 62.529 63.200 -0.026 0.000 1.205 161 S HN 1.237 nan 8.310 nan 0.000 0.550 162 G N 2.074 110.824 108.800 -0.083 0.000 2.422 162 G HA2 -0.143 3.818 3.960 0.001 0.000 0.290 162 G HA3 -0.143 3.818 3.960 0.001 0.000 0.290 162 G C -0.026 174.783 174.900 -0.152 0.000 1.059 162 G CA 0.099 45.132 45.100 -0.111 0.000 1.242 162 G HN 1.254 nan 8.290 nan 0.000 0.520 163 V N -1.794 118.005 119.914 -0.191 0.000 3.204 163 V HA 1.024 5.144 4.120 0.001 0.000 0.316 163 V C -0.050 175.886 176.094 -0.264 0.000 1.160 163 V CA -1.458 60.726 62.300 -0.195 0.000 1.044 163 V CB 2.147 33.874 31.823 -0.160 0.000 1.136 163 V HN 0.610 nan 8.190 nan 0.000 0.455 164 H N -0.913 118.080 119.070 -0.129 0.000 3.149 164 H HA 0.620 5.176 4.556 0.001 0.000 0.334 164 H C -1.000 174.156 175.328 -0.285 0.000 1.000 164 H CA -0.116 55.744 56.048 -0.313 0.000 1.415 164 H CB 1.943 31.383 29.762 -0.536 0.000 1.819 164 H HN 0.850 nan 8.280 nan 0.000 0.486 165 T N 4.982 119.445 114.554 -0.152 0.000 2.963 165 T HA 0.269 4.620 4.350 0.001 0.000 0.343 165 T C -0.268 174.428 174.700 -0.006 0.000 1.146 165 T CA -0.640 61.492 62.100 0.052 0.000 1.016 165 T CB -0.433 68.499 68.868 0.107 0.000 1.046 165 T HN 0.270 nan 8.240 nan 0.000 0.496 166 F N 4.551 124.585 119.950 0.139 0.000 2.529 166 F HA 0.289 4.817 4.527 0.001 0.000 0.365 166 F C -1.228 174.637 175.800 0.108 0.000 1.102 166 F CA -2.154 55.916 58.000 0.115 0.000 1.271 166 F CB -0.113 38.946 39.000 0.098 0.000 1.120 166 F HN 0.286 nan 8.300 nan 0.000 0.579 167 P HA 0.091 nan 4.420 nan 0.000 0.268 167 P C -0.579 176.858 177.300 0.227 0.000 1.208 167 P CA -0.301 62.919 63.100 0.200 0.000 0.777 167 P CB 0.613 32.410 31.700 0.161 0.000 0.875 168 A N 1.847 124.810 122.820 0.238 0.000 2.259 168 A HA 0.525 4.845 4.320 0.001 0.000 0.278 168 A C -0.423 177.289 177.584 0.212 0.000 1.107 168 A CA -0.404 51.797 52.037 0.274 0.000 0.828 168 A CB 0.414 19.671 19.000 0.429 0.000 1.111 168 A HN 0.360 nan 8.150 nan 0.000 0.498 169 V N 2.464 122.464 119.914 0.143 0.000 2.488 169 V HA 0.276 4.397 4.120 0.001 0.000 0.293 169 V C -0.474 175.534 176.094 -0.143 0.000 1.027 169 V CA -0.879 61.425 62.300 0.006 0.000 0.862 169 V CB 1.279 33.106 31.823 0.005 0.000 1.008 169 V HN 0.879 nan 8.190 nan 0.000 0.428 170 L N 3.603 124.616 121.223 -0.350 0.000 2.525 170 L HA 0.445 4.785 4.340 0.001 0.000 0.278 170 L C -0.017 176.653 176.870 -0.333 0.000 1.218 170 L CA 0.236 54.723 54.840 -0.589 0.000 0.878 170 L CB -0.220 41.407 42.059 -0.721 0.000 1.127 170 L HN 0.982 nan 8.230 nan 0.000 0.492 171 Q N 2.412 122.014 119.800 -0.330 0.000 2.571 171 Q HA 0.340 4.681 4.340 0.001 0.000 0.243 171 Q C 0.069 175.949 176.000 -0.200 0.000 1.055 171 Q CA 0.048 55.733 55.803 -0.198 0.000 0.815 171 Q CB 0.429 29.085 28.738 -0.136 0.000 1.151 171 Q HN 0.831 nan 8.270 nan 0.000 0.519 172 S N 3.677 119.270 115.700 -0.177 0.000 3.244 172 S HA -0.214 4.257 4.470 0.001 0.000 0.291 172 S C -0.091 174.425 174.600 -0.140 0.000 0.833 172 S CA 1.401 59.517 58.200 -0.140 0.000 1.348 172 S CB -1.202 61.945 63.200 -0.087 0.000 0.910 172 S HN 0.928 nan 8.310 nan 0.000 0.461 173 D N -0.613 119.658 120.400 -0.214 0.000 3.087 173 D HA -0.146 4.494 4.640 0.001 0.000 0.208 173 D C -0.492 175.622 176.300 -0.309 0.000 1.030 173 D CA 1.199 55.090 54.000 -0.182 0.000 0.976 173 D CB -1.385 39.398 40.800 -0.029 0.000 1.063 173 D HN 0.979 nan 8.370 nan 0.000 0.443 174 L N 0.564 121.516 121.223 -0.451 0.000 2.982 174 L HA 0.321 4.662 4.340 0.001 0.000 0.262 174 L C -1.344 175.249 176.870 -0.461 0.000 0.932 174 L CA -0.771 53.792 54.840 -0.461 0.000 1.058 174 L CB 0.660 42.601 42.059 -0.197 0.000 1.665 174 L HN -0.154 nan 8.230 nan 0.000 0.499 175 Y N 2.861 122.788 120.300 -0.622 0.000 2.411 175 Y HA 0.526 5.077 4.550 0.001 0.000 0.333 175 Y C 0.830 176.441 175.900 -0.481 0.000 1.186 175 Y CA 0.933 58.633 58.100 -0.668 0.000 1.381 175 Y CB 1.451 39.078 38.460 -1.387 0.000 1.273 175 Y HN 0.578 nan 8.280 nan 0.000 0.546 176 T N 5.148 119.735 114.554 0.055 0.000 3.395 176 T HA 0.575 4.925 4.350 0.001 0.000 0.330 176 T C -1.785 173.053 174.700 0.229 0.000 1.076 176 T CA -0.778 61.444 62.100 0.202 0.000 1.070 176 T CB 0.064 68.984 68.868 0.087 0.000 1.119 176 T HN 0.575 nan 8.240 nan 0.000 0.462 177 L N 2.460 123.848 121.223 0.274 0.000 2.359 177 L HA 1.053 5.393 4.340 0.001 0.000 0.256 177 L C -0.427 176.540 176.870 0.163 0.000 1.026 177 L CA -0.725 54.243 54.840 0.213 0.000 0.828 177 L CB 1.809 44.014 42.059 0.244 0.000 1.406 177 L HN 0.690 nan 8.230 nan 0.000 0.413 178 S N -0.072 115.737 115.700 0.182 0.000 2.709 178 S HA 0.939 5.410 4.470 0.001 0.000 0.302 178 S C -0.504 174.331 174.600 0.390 0.000 1.127 178 S CA -0.232 58.088 58.200 0.200 0.000 0.905 178 S CB 1.377 64.621 63.200 0.073 0.000 1.151 178 S HN 1.326 nan 8.310 nan 0.000 0.510 179 S N 0.049 116.004 115.700 0.425 0.000 2.543 179 S HA 0.743 5.213 4.470 0.001 0.000 0.271 179 S C -1.351 173.632 174.600 0.639 0.000 1.148 179 S CA -0.530 58.024 58.200 0.590 0.000 0.914 179 S CB 1.226 64.784 63.200 0.597 0.000 1.096 179 S HN 0.913 nan 8.310 nan 0.000 0.471 180 S N 1.957 117.943 115.700 0.476 0.000 2.599 180 S HA 0.855 5.325 4.470 0.001 0.000 0.294 180 S C -1.187 173.256 174.600 -0.262 0.000 1.094 180 S CA -0.788 57.495 58.200 0.139 0.000 0.931 180 S CB 1.756 65.077 63.200 0.202 0.000 1.093 180 S HN 1.169 nan 8.310 nan 0.000 0.488 181 V N 1.481 121.064 119.914 -0.552 0.000 2.760 181 V HA 0.775 4.895 4.120 0.001 0.000 0.309 181 V C -0.851 175.047 176.094 -0.327 0.000 1.077 181 V CA -0.207 61.707 62.300 -0.643 0.000 0.910 181 V CB 2.045 33.126 31.823 -1.237 0.000 1.008 181 V HN 1.003 nan 8.190 nan 0.000 0.424 182 T N 6.254 120.687 114.554 -0.202 0.000 2.788 182 T HA 0.704 5.055 4.350 0.001 0.000 0.296 182 T C -0.598 174.044 174.700 -0.097 0.000 1.009 182 T CA 0.107 62.142 62.100 -0.110 0.000 0.949 182 T CB 0.660 69.501 68.868 -0.046 0.000 0.946 182 T HN 1.422 nan 8.240 nan 0.000 0.453 183 V N 2.647 122.513 119.914 -0.081 0.000 3.158 183 V HA 0.874 4.995 4.120 0.001 0.000 0.315 183 V C -2.729 173.345 176.094 -0.033 0.000 1.148 183 V CA -3.120 59.146 62.300 -0.056 0.000 1.042 183 V CB 1.536 33.325 31.823 -0.056 0.000 1.101 183 V HN 0.639 nan 8.190 nan 0.000 0.448 184 P HA 0.081 nan 4.420 nan 0.000 0.262 184 P C 0.064 177.358 177.300 -0.011 0.000 1.199 184 P CA 0.496 63.588 63.100 -0.014 0.000 0.763 184 P CB 0.511 32.205 31.700 -0.010 0.000 0.790 185 S N 3.233 118.927 115.700 -0.009 0.000 2.611 185 S HA 0.034 4.504 4.470 0.001 0.000 0.317 185 S C 0.620 175.218 174.600 -0.003 0.000 1.208 185 S CA 0.508 58.705 58.200 -0.006 0.000 1.217 185 S CB -1.221 61.976 63.200 -0.005 0.000 1.085 185 S HN 0.685 nan 8.310 nan 0.000 0.529 186 S N 5.499 121.198 115.700 -0.001 0.000 3.341 186 S HA -0.085 4.386 4.470 0.001 0.000 0.414 186 S C -1.780 172.822 174.600 0.003 0.000 0.869 186 S CA -0.414 57.787 58.200 0.003 0.000 1.349 186 S CB -0.912 62.290 63.200 0.004 0.000 0.938 186 S HN 0.738 nan 8.310 nan 0.000 0.615 187 P HA -0.206 nan 4.420 nan 0.000 0.018 187 P C 0.648 177.950 177.300 0.004 0.000 0.626 187 P CA 1.742 64.844 63.100 0.003 0.000 1.030 187 P CB -0.397 31.303 31.700 0.000 0.000 1.896 188 R N -0.284 120.220 120.500 0.008 0.000 2.171 188 R HA 0.126 4.466 4.340 0.001 0.000 0.171 188 R C -1.103 175.209 176.300 0.019 0.000 1.662 188 R CA 0.215 56.322 56.100 0.011 0.000 1.323 188 R CB -0.581 29.725 30.300 0.009 0.000 1.180 188 R HN 0.017 nan 8.270 nan 0.000 0.474 189 P HA 0.059 nan 4.420 nan 0.000 0.225 189 P C 0.571 177.884 177.300 0.022 0.000 1.156 189 P CA 0.999 64.112 63.100 0.022 0.000 0.787 189 P CB 0.141 31.852 31.700 0.019 0.000 0.802 190 S N -1.039 114.672 115.700 0.018 0.000 2.840 190 S HA 0.085 4.555 4.470 0.001 0.000 0.235 190 S C 1.018 175.629 174.600 0.018 0.000 0.968 190 S CA 0.181 58.391 58.200 0.017 0.000 1.026 190 S CB -0.764 62.443 63.200 0.013 0.000 0.788 190 S HN 0.067 nan 8.310 nan 0.000 0.487 191 E N -0.391 119.823 120.200 0.024 0.000 2.521 191 E HA 0.062 4.413 4.350 0.001 0.000 0.199 191 E C -0.168 176.454 176.600 0.037 0.000 1.006 191 E CA 0.565 56.980 56.400 0.027 0.000 1.630 191 E CB 0.937 30.651 29.700 0.024 0.000 2.725 191 E HN 0.348 nan 8.360 nan 0.000 1.103 192 T N 0.377 114.956 114.554 0.042 0.000 0.554 192 T HA -0.160 4.190 4.350 0.001 0.000 0.772 192 T C -0.323 174.422 174.700 0.075 0.000 0.992 192 T CA 0.473 62.606 62.100 0.055 0.000 4.069 192 T CB -0.912 67.984 68.868 0.047 0.000 2.298 192 T HN 0.587 nan 8.240 nan 0.000 0.397 193 V N 2.150 122.128 119.914 0.107 0.000 2.994 193 V HA 1.039 5.159 4.120 0.001 0.000 0.318 193 V C 0.120 176.334 176.094 0.199 0.000 1.085 193 V CA 0.232 62.633 62.300 0.168 0.000 0.998 193 V CB 2.341 34.282 31.823 0.197 0.000 1.063 193 V HN 1.613 nan 8.190 nan 0.000 0.447 194 T N 1.912 116.610 114.554 0.239 0.000 3.193 194 T HA 0.364 4.715 4.350 0.001 0.000 0.332 194 T C -0.492 174.165 174.700 -0.071 0.000 1.208 194 T CA -0.088 62.078 62.100 0.110 0.000 1.080 194 T CB 0.329 69.218 68.868 0.035 0.000 1.180 194 T HN 1.825 nan 8.240 nan 0.000 0.469 195 c N 4.330 122.673 118.600 -0.428 0.000 2.566 195 c HA 0.667 5.237 4.570 0.001 0.000 0.393 195 c C 0.542 174.334 174.090 -0.496 0.000 1.309 195 c CA -0.753 54.970 56.329 -1.011 0.000 1.801 195 c CB -1.878 39.870 42.510 -1.269 0.000 2.493 195 c HN 0.875 nan 8.230 nan 0.000 0.575 196 N N 2.309 120.750 118.700 -0.432 0.000 2.558 196 N HA 0.471 5.212 4.740 0.001 0.000 0.242 196 N C -0.197 175.169 175.510 -0.240 0.000 0.979 196 N CA -0.183 52.724 53.050 -0.237 0.000 0.931 196 N CB 1.328 39.735 38.487 -0.133 0.000 1.122 196 N HN 0.818 nan 8.380 nan 0.000 0.508 197 V N 2.376 122.156 119.914 -0.223 0.000 3.403 197 V HA 0.907 5.028 4.120 0.001 0.000 0.305 197 V C -0.569 175.446 176.094 -0.132 0.000 1.060 197 V CA -0.182 62.000 62.300 -0.196 0.000 1.053 197 V CB 1.303 32.996 31.823 -0.216 0.000 1.198 197 V HN 0.694 nan 8.190 nan 0.000 0.447 198 A N 1.445 124.195 122.820 -0.117 0.000 2.528 198 A HA 0.349 4.669 4.320 0.001 0.000 0.306 198 A C -1.036 176.542 177.584 -0.010 0.000 1.042 198 A CA -0.420 51.582 52.037 -0.058 0.000 0.950 198 A CB -0.019 18.951 19.000 -0.051 0.000 1.374 198 A HN 1.080 nan 8.150 nan 0.000 0.387 199 H N 5.724 124.727 119.070 -0.112 0.000 2.724 199 H HA 0.271 4.827 4.556 0.001 0.000 0.278 199 H C -1.493 173.804 175.328 -0.051 0.000 1.159 199 H CA -2.180 53.810 56.048 -0.096 0.000 1.254 199 H CB 1.213 30.937 29.762 -0.063 0.000 1.412 199 H HN 0.492 nan 8.280 nan 0.000 0.488 200 P HA -0.207 nan 4.420 nan 0.000 0.216 200 P C 0.966 178.183 177.300 -0.138 0.000 1.154 200 P CA 1.485 64.535 63.100 -0.083 0.000 0.865 200 P CB 0.356 32.020 31.700 -0.060 0.000 0.789 201 A N -1.349 121.312 122.820 -0.266 0.000 2.267 201 A HA 0.159 4.479 4.320 0.001 0.000 0.213 201 A C 2.384 179.818 177.584 -0.251 0.000 1.192 201 A CA 0.655 52.545 52.037 -0.245 0.000 0.851 201 A CB -0.733 18.126 19.000 -0.236 0.000 0.881 201 A HN 0.169 nan 8.150 nan 0.000 0.494 202 S N -0.383 115.130 115.700 -0.313 0.000 2.439 202 S HA 0.076 4.547 4.470 0.001 0.000 0.224 202 S C 0.535 175.118 174.600 -0.028 0.000 1.029 202 S CA 1.050 59.201 58.200 -0.081 0.000 0.946 202 S CB -0.203 63.119 63.200 0.203 0.000 0.797 202 S HN 0.865 nan 8.310 nan 0.000 0.504 203 S N 1.106 116.781 115.700 -0.042 0.000 3.963 203 S HA -0.097 4.374 4.470 0.001 0.000 0.438 203 S C -0.406 174.194 174.600 0.001 0.000 0.879 203 S CA 0.577 58.763 58.200 -0.024 0.000 1.262 203 S CB -2.321 60.860 63.200 -0.031 0.000 0.850 203 S HN 0.833 nan 8.310 nan 0.000 0.570 204 T N -0.931 113.633 114.554 0.017 0.000 3.170 204 T HA 0.496 4.846 4.350 0.001 0.000 0.315 204 T C -1.062 173.641 174.700 0.006 0.000 0.967 204 T CA -1.104 61.008 62.100 0.019 0.000 1.024 204 T CB 1.418 70.315 68.868 0.048 0.000 1.018 204 T HN 0.177 nan 8.240 nan 0.000 0.449 205 K N 3.212 123.605 120.400 -0.012 0.000 2.354 205 K HA 0.467 4.787 4.320 0.001 0.000 0.257 205 K C -0.430 176.147 176.600 -0.039 0.000 1.062 205 K CA -0.648 55.622 56.287 -0.028 0.000 0.971 205 K CB 1.662 34.146 32.500 -0.026 0.000 1.305 205 K HN 0.503 nan 8.250 nan 0.000 0.449 206 V N 2.113 121.992 119.914 -0.057 0.000 2.509 206 V HA 0.126 4.247 4.120 0.001 0.000 0.284 206 V C -0.022 176.025 176.094 -0.079 0.000 1.047 206 V CA -0.553 61.706 62.300 -0.067 0.000 0.952 206 V CB 1.301 33.073 31.823 -0.086 0.000 0.988 206 V HN 0.525 nan 8.190 nan 0.000 0.469 207 D N 3.249 123.613 120.400 -0.061 0.000 2.303 207 D HA 0.649 5.290 4.640 0.001 0.000 0.236 207 D C -0.397 175.869 176.300 -0.056 0.000 1.068 207 D CA -0.320 53.645 54.000 -0.058 0.000 0.830 207 D CB 1.333 42.112 40.800 -0.035 0.000 1.109 207 D HN 0.412 nan 8.370 nan 0.000 0.496 208 K N 1.509 121.865 120.400 -0.075 0.000 2.535 208 K HA 0.226 4.546 4.320 0.001 0.000 0.251 208 K C -1.060 175.517 176.600 -0.037 0.000 0.942 208 K CA -0.940 55.314 56.287 -0.054 0.000 0.798 208 K CB 1.329 33.787 32.500 -0.070 0.000 1.267 208 K HN 0.190 nan 8.250 nan 0.000 0.434 209 K N 3.984 124.389 120.400 0.008 0.000 2.412 209 K HA 0.240 4.561 4.320 0.001 0.000 0.281 209 K C -0.687 175.957 176.600 0.074 0.000 1.027 209 K CA 0.008 56.320 56.287 0.041 0.000 0.989 209 K CB 0.448 32.972 32.500 0.040 0.000 0.935 209 K HN 0.524 nan 8.250 nan 0.000 0.475 210 I N 4.835 125.466 120.570 0.102 0.000 2.771 210 I HA 0.095 4.266 4.170 0.001 0.000 0.268 210 I C -1.870 174.317 176.117 0.117 0.000 1.589 210 I CA -0.613 60.769 61.300 0.137 0.000 0.838 210 I CB 1.006 39.147 38.000 0.235 0.000 1.551 210 I HN 0.298 nan 8.210 nan 0.000 0.545 211 V N 6.362 126.325 119.914 0.081 0.000 2.334 211 V HA 0.476 4.596 4.120 0.001 0.000 0.267 211 V C -1.994 174.133 176.094 0.055 0.000 1.040 211 V CA -1.712 60.625 62.300 0.062 0.000 0.866 211 V CB 0.610 32.462 31.823 0.049 0.000 1.019 211 V HN 0.456 nan 8.190 nan 0.000 0.468 212 P HA 0.003 nan 4.420 nan 0.000 0.237 212 P C 0.005 177.324 177.300 0.032 0.000 1.149 212 P CA 0.625 63.749 63.100 0.041 0.000 1.254 212 P CB -0.002 31.717 31.700 0.032 0.000 1.382 213 R N 3.307 123.827 120.500 0.033 0.000 2.893 213 R HA 0.602 4.942 4.340 0.001 0.000 0.245 213 R C -1.222 175.091 176.300 0.021 0.000 1.192 213 R CA -0.708 55.407 56.100 0.025 0.000 1.077 213 R CB 1.571 31.888 30.300 0.027 0.000 1.253 213 R HN 0.267 nan 8.270 nan 0.000 0.505 214 D N 0.750 121.159 120.400 0.016 0.000 2.795 214 D HA 0.088 4.729 4.640 0.001 0.000 0.206 214 D C -0.519 175.785 176.300 0.008 0.000 1.278 214 D CA -0.598 53.408 54.000 0.011 0.000 0.839 214 D CB 0.497 41.302 40.800 0.009 0.000 1.700 214 D HN 0.518 nan 8.370 nan 0.000 0.549 215 C N 0.000 119.303 119.300 0.005 0.000 2.653 215 C HA 0.000 4.461 4.460 0.001 0.000 0.325 215 C CA 0.000 59.019 59.018 0.002 0.000 1.963 215 C CB 0.000 27.738 27.740 -0.002 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568