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 3cev_1_A DATA FIRST_RESID 2 DATA SEQUENCE KPISIIGVPM DLGQTRRGVD MGPSAMRYAG VIERLERLHY DIEDLGDIPI DATA SEQUENCE GKAERLHEQG DSRLRNLKAV AEANEKLAAA VDQVVQRGRF PLVLGGDHSI DATA SEQUENCE AIGTLAGVAK HYERLGVIWY DAHGDVNTAE TSPSGNIHGM PLAASLGFGH DATA SEQUENCE PALTQIGGYS PKIKPEHVVL IGVRSLDEGE KKFIREKGIK IYTMHEVDRL DATA SEQUENCE GMTRVMEETI AYLKERTDGV HLSLDLDGLD PSDAPGVGTP VIGGLTYRES DATA SEQUENCE HLAMEMLAEA QIITSAEFVE VNPILDERNK TASVAVALMG SLFGEKLM 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.735 176.600 0.226 0.000 0.988 2 K CA 0.000 56.409 56.287 0.204 0.000 0.838 2 K CB 0.000 32.645 32.500 0.242 0.000 1.064 3 P HA 0.141 nan 4.420 nan 0.000 0.268 3 P C -0.817 176.541 177.300 0.096 0.000 1.208 3 P CA -0.015 63.163 63.100 0.129 0.000 0.777 3 P CB 0.433 32.184 31.700 0.085 0.000 0.875 4 I N 0.781 121.348 120.570 -0.005 0.000 2.493 4 I HA 0.297 4.467 4.170 0.000 0.000 0.298 4 I C -0.042 176.060 176.117 -0.025 0.000 0.998 4 I CA -0.350 60.907 61.300 -0.072 0.000 1.137 4 I CB 1.847 39.584 38.000 -0.439 0.000 1.310 4 I HN 0.158 nan 8.210 nan 0.000 0.445 5 S N 5.998 121.721 115.700 0.038 0.000 2.596 5 S HA 0.571 5.041 4.470 0.000 0.000 0.318 5 S C -0.380 174.242 174.600 0.037 0.000 1.097 5 S CA -0.487 57.730 58.200 0.028 0.000 1.080 5 S CB 1.087 64.313 63.200 0.043 0.000 0.991 5 S HN 0.328 nan 8.310 nan 0.000 0.471 6 I N 3.824 124.395 120.570 0.003 0.000 2.365 6 I HA 0.419 4.589 4.170 0.000 0.000 0.291 6 I C -0.594 175.535 176.117 0.020 0.000 1.004 6 I CA -0.347 60.958 61.300 0.009 0.000 1.311 6 I CB 0.894 38.877 38.000 -0.029 0.000 1.401 6 I HN 0.475 nan 8.210 nan 0.000 0.491 7 I N 5.455 126.047 120.570 0.036 0.000 2.468 7 I HA 0.340 4.510 4.170 0.000 0.000 0.285 7 I C 0.409 176.543 176.117 0.028 0.000 1.039 7 I CA -0.426 60.893 61.300 0.031 0.000 1.074 7 I CB 1.822 39.847 38.000 0.042 0.000 1.228 7 I HN 0.577 nan 8.210 nan 0.000 0.436 8 G N 5.214 114.021 108.800 0.011 0.000 2.395 8 G HA2 0.532 4.492 3.960 0.000 0.000 0.283 8 G HA3 0.532 4.492 3.960 0.000 0.000 0.283 8 G C -0.517 174.389 174.900 0.009 0.000 1.178 8 G CA -0.232 44.869 45.100 0.002 0.000 0.837 8 G HN 0.364 nan 8.290 nan 0.000 0.518 9 V N 4.141 124.062 119.914 0.013 0.000 2.380 9 V HA 0.250 4.370 4.120 0.000 0.000 0.268 9 V C -1.989 174.111 176.094 0.010 0.000 1.008 9 V CA -1.386 60.924 62.300 0.017 0.000 0.823 9 V CB 1.774 33.616 31.823 0.031 0.000 1.053 9 V HN 0.723 nan 8.190 nan 0.000 0.446 10 P HA 0.107 nan 4.420 nan 0.000 0.238 10 P C -0.362 176.939 177.300 0.001 0.000 1.729 10 P CA -0.025 63.073 63.100 -0.004 0.000 1.055 10 P CB 0.273 31.967 31.700 -0.009 0.000 1.980 11 M N 3.008 122.612 119.600 0.007 0.000 2.238 11 M HA 0.273 4.753 4.480 0.000 0.000 0.350 11 M C 0.218 176.520 176.300 0.004 0.000 1.138 11 M CA -0.071 55.235 55.300 0.010 0.000 1.040 11 M CB 1.168 33.783 32.600 0.024 0.000 1.639 11 M HN -0.130 nan 8.290 nan 0.000 0.451 12 D N 3.322 123.717 120.400 -0.008 0.000 2.525 12 D HA 0.044 4.684 4.640 0.000 0.000 0.231 12 D C 0.708 176.982 176.300 -0.044 0.000 1.216 12 D CA 0.223 54.209 54.000 -0.025 0.000 0.813 12 D CB -0.595 40.191 40.800 -0.024 0.000 1.108 12 D HN 0.686 nan 8.370 nan 0.000 0.524 13 L N 0.538 121.743 121.223 -0.031 0.000 2.465 13 L HA 0.229 4.569 4.340 0.000 0.000 0.224 13 L C 2.179 179.020 176.870 -0.048 0.000 1.145 13 L CA 1.114 55.931 54.840 -0.038 0.000 0.834 13 L CB -0.041 42.003 42.059 -0.025 0.000 0.944 13 L HN 0.223 nan 8.230 nan 0.000 0.451 14 G N -0.484 108.290 108.800 -0.044 0.000 2.813 14 G HA2 0.051 4.011 3.960 0.000 0.000 0.209 14 G HA3 0.051 4.011 3.960 0.000 0.000 0.209 14 G C 0.444 175.224 174.900 -0.199 0.000 1.150 14 G CA 0.218 45.298 45.100 -0.032 0.000 0.785 14 G HN 0.471 nan 8.290 nan 0.000 0.535 15 Q N -2.468 117.163 119.800 -0.283 0.000 2.893 15 Q HA 0.507 4.847 4.340 0.000 0.000 0.331 15 Q C 0.367 176.241 176.000 -0.209 0.000 0.893 15 Q CA -0.067 55.477 55.803 -0.431 0.000 0.783 15 Q CB 0.432 28.640 28.738 -0.885 0.000 1.440 15 Q HN -0.002 nan 8.270 nan 0.000 0.508 16 T N -3.322 111.130 114.554 -0.169 0.000 3.022 16 T HA 0.336 4.686 4.350 0.000 0.000 0.250 16 T C 0.148 174.811 174.700 -0.061 0.000 1.060 16 T CA -0.337 61.710 62.100 -0.089 0.000 1.013 16 T CB 0.086 68.918 68.868 -0.059 0.000 0.982 16 T HN 0.346 nan 8.240 nan 0.000 0.508 17 R N 2.537 122.999 120.500 -0.065 0.000 2.267 17 R HA 0.392 4.732 4.340 0.000 0.000 0.319 17 R C -0.094 176.189 176.300 -0.028 0.000 1.067 17 R CA -0.573 55.507 56.100 -0.033 0.000 0.936 17 R CB 0.623 30.912 30.300 -0.017 0.000 1.006 17 R HN 0.183 nan 8.270 nan 0.000 0.452 18 R N 0.537 121.027 120.500 -0.017 0.000 2.641 18 R HA 0.221 4.561 4.340 0.000 0.000 0.269 18 R C 1.321 177.618 176.300 -0.004 0.000 1.074 18 R CA 0.488 56.581 56.100 -0.012 0.000 1.133 18 R CB 0.525 30.821 30.300 -0.007 0.000 1.029 18 R HN 0.965 nan 8.270 nan 0.000 0.488 19 G N -0.289 108.509 108.800 -0.003 0.000 2.307 19 G HA2 -0.306 3.654 3.960 0.000 0.000 0.210 19 G HA3 -0.306 3.654 3.960 0.000 0.000 0.210 19 G C 0.654 175.555 174.900 0.002 0.000 1.005 19 G CA 0.111 45.213 45.100 0.003 0.000 0.634 19 G HN 0.460 nan 8.290 nan 0.000 0.496 20 V N 2.804 122.718 119.914 0.000 0.000 3.078 20 V HA 0.004 4.124 4.120 0.000 0.000 0.265 20 V C 2.357 178.450 176.094 -0.002 0.000 1.122 20 V CA 2.784 65.086 62.300 0.003 0.000 1.141 20 V CB -0.372 31.456 31.823 0.009 0.000 0.735 20 V HN 0.676 nan 8.190 nan 0.000 0.498 21 D N -0.713 119.684 120.400 -0.005 0.000 2.348 21 D HA -0.178 4.462 4.640 0.000 0.000 0.216 21 D C 1.718 178.008 176.300 -0.016 0.000 0.970 21 D CA 0.840 54.836 54.000 -0.008 0.000 0.889 21 D CB -0.181 40.615 40.800 -0.007 0.000 0.912 21 D HN 0.531 nan 8.370 nan 0.000 0.524 22 M N 0.393 119.984 119.600 -0.016 0.000 2.495 22 M HA 0.198 4.678 4.480 0.000 0.000 0.237 22 M C 2.089 178.360 176.300 -0.049 0.000 1.131 22 M CA 0.292 55.575 55.300 -0.028 0.000 1.032 22 M CB 0.552 33.147 32.600 -0.008 0.000 1.513 22 M HN 0.041 nan 8.290 nan 0.000 0.488 23 G N 2.287 111.068 108.800 -0.033 0.000 2.491 23 G HA2 -0.180 3.780 3.960 0.000 0.000 0.218 23 G HA3 -0.180 3.780 3.960 0.000 0.000 0.218 23 G C -1.033 173.829 174.900 -0.063 0.000 1.180 23 G CA 0.760 45.840 45.100 -0.033 0.000 0.774 23 G HN 0.319 nan 8.290 nan 0.000 0.562 24 P HA -0.066 nan 4.420 nan 0.000 0.215 24 P C 2.219 179.415 177.300 -0.173 0.000 1.157 24 P CA 1.823 64.871 63.100 -0.087 0.000 0.874 24 P CB -0.080 31.581 31.700 -0.064 0.000 0.790 25 S N -1.321 114.229 115.700 -0.249 0.000 2.461 25 S HA 0.027 4.497 4.470 0.000 0.000 0.228 25 S C 1.940 176.118 174.600 -0.703 0.000 1.005 25 S CA 0.870 58.748 58.200 -0.536 0.000 0.942 25 S CB -0.784 62.082 63.200 -0.556 0.000 0.776 25 S HN 0.102 nan 8.310 nan 0.000 0.514 26 A N 1.507 124.138 122.820 -0.316 0.000 1.898 26 A HA -0.019 4.301 4.320 0.000 0.000 0.216 26 A C 2.076 179.603 177.584 -0.095 0.000 1.181 26 A CA 1.239 53.195 52.037 -0.135 0.000 0.620 26 A CB -0.490 18.485 19.000 -0.042 0.000 0.819 26 A HN 0.469 nan 8.150 nan 0.000 0.442 27 M N -1.434 118.096 119.600 -0.115 0.000 2.200 27 M HA -0.072 4.408 4.480 0.000 0.000 0.265 27 M C 2.368 178.617 176.300 -0.084 0.000 1.066 27 M CA 1.119 56.371 55.300 -0.080 0.000 1.127 27 M CB -0.222 32.331 32.600 -0.078 0.000 1.379 27 M HN 0.337 nan 8.290 nan 0.000 0.420 28 R N -0.496 119.912 120.500 -0.153 0.000 2.081 28 R HA -0.149 4.191 4.340 0.000 0.000 0.235 28 R C 1.947 178.280 176.300 0.056 0.000 1.131 28 R CA 1.370 57.410 56.100 -0.101 0.000 0.960 28 R CB -0.289 29.902 30.300 -0.182 0.000 0.856 28 R HN 0.325 nan 8.270 nan 0.000 0.436 29 Y N -0.122 120.169 120.300 -0.015 0.000 2.421 29 Y HA 0.026 4.576 4.550 0.000 0.000 0.292 29 Y C 2.066 177.957 175.900 -0.013 0.000 1.136 29 Y CA 0.175 58.268 58.100 -0.012 0.000 1.255 29 Y CB -0.571 37.885 38.460 -0.007 0.000 0.991 29 Y HN 0.077 nan 8.280 nan 0.000 0.552 30 A N -0.515 122.377 122.820 0.120 0.000 2.238 30 A HA 0.412 4.732 4.320 0.000 0.000 0.208 30 A C 1.892 179.497 177.584 0.035 0.000 1.177 30 A CA 0.754 52.828 52.037 0.062 0.000 0.804 30 A CB -0.966 18.053 19.000 0.031 0.000 0.823 30 A HN 0.532 nan 8.150 nan 0.000 0.482 31 G N -1.344 107.481 108.800 0.042 0.000 2.204 31 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 31 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 31 G C 0.851 175.739 174.900 -0.019 0.000 1.062 31 G CA 0.557 45.667 45.100 0.016 0.000 0.798 31 G HN 0.988 nan 8.290 nan 0.000 0.496 32 V N 0.293 120.184 119.914 -0.040 0.000 2.392 32 V HA -0.163 3.958 4.120 0.000 0.000 0.249 32 V C 2.607 178.648 176.094 -0.089 0.000 1.059 32 V CA 2.412 64.662 62.300 -0.082 0.000 1.051 32 V CB -0.292 31.465 31.823 -0.109 0.000 0.658 32 V HN 0.524 nan 8.190 nan 0.000 0.455 33 I N 0.182 120.715 120.570 -0.062 0.000 2.163 33 I HA -0.159 4.011 4.170 0.000 0.000 0.240 33 I C 2.513 178.600 176.117 -0.051 0.000 1.081 33 I CA 1.716 62.978 61.300 -0.063 0.000 1.353 33 I CB -1.522 36.456 38.000 -0.036 0.000 1.054 33 I HN 0.390 nan 8.210 nan 0.000 0.407 34 E N 0.642 120.824 120.200 -0.031 0.000 2.085 34 E HA -0.248 4.102 4.350 0.000 0.000 0.194 34 E C 2.241 178.820 176.600 -0.035 0.000 0.994 34 E CA 1.212 57.597 56.400 -0.025 0.000 0.801 34 E CB -0.350 29.343 29.700 -0.013 0.000 0.743 34 E HN 0.220 nan 8.360 nan 0.000 0.453 35 R N 0.639 121.116 120.500 -0.039 0.000 2.083 35 R HA -0.083 4.257 4.340 0.000 0.000 0.237 35 R C 1.972 178.246 176.300 -0.044 0.000 1.137 35 R CA 1.351 57.428 56.100 -0.039 0.000 0.951 35 R CB -0.409 29.866 30.300 -0.042 0.000 0.851 35 R HN 0.221 nan 8.270 nan 0.000 0.434 36 L N -0.345 120.833 121.223 -0.076 0.000 2.240 36 L HA -0.001 4.339 4.340 0.000 0.000 0.211 36 L C 2.149 179.027 176.870 0.013 0.000 1.106 36 L CA 1.042 55.831 54.840 -0.086 0.000 0.793 36 L CB -0.393 41.491 42.059 -0.291 0.000 0.927 36 L HN 0.295 nan 8.230 nan 0.000 0.446 37 E N 0.314 120.502 120.200 -0.021 0.000 2.106 37 E HA -0.186 4.164 4.350 0.000 0.000 0.192 37 E C 2.259 178.826 176.600 -0.056 0.000 0.984 37 E CA 0.778 57.176 56.400 -0.004 0.000 0.806 37 E CB 0.033 29.727 29.700 -0.010 0.000 0.750 37 E HN 0.377 nan 8.360 nan 0.000 0.458 38 R N 0.349 120.793 120.500 -0.092 0.000 2.159 38 R HA -0.070 4.270 4.340 0.000 0.000 0.237 38 R C 1.879 177.927 176.300 -0.419 0.000 1.131 38 R CA 0.700 56.682 56.100 -0.196 0.000 0.982 38 R CB -0.117 30.113 30.300 -0.117 0.000 0.868 38 R HN 0.184 nan 8.270 nan 0.000 0.453 39 L N 0.615 121.703 121.223 -0.224 0.000 2.645 39 L HA 0.024 4.364 4.340 0.000 0.000 0.235 39 L C -0.211 176.467 176.870 -0.321 0.000 1.150 39 L CA 0.070 54.781 54.840 -0.214 0.000 0.911 39 L CB -0.318 41.836 42.059 0.160 0.000 1.077 39 L HN 0.386 nan 8.230 nan 0.000 0.438 40 H N -3.514 115.523 119.070 -0.055 0.000 2.936 40 H HA -0.203 4.353 4.556 0.000 0.000 0.276 40 H C -0.356 174.875 175.328 -0.162 0.000 1.216 40 H CA 0.439 56.422 56.048 -0.107 0.000 1.132 40 H CB -2.407 27.273 29.762 -0.136 0.000 1.303 40 H HN 0.248 nan 8.280 nan 0.000 0.370 41 Y N 0.915 121.207 120.300 -0.014 0.000 2.307 41 Y HA 0.236 4.786 4.550 0.000 0.000 0.324 41 Y C 1.185 177.059 175.900 -0.043 0.000 1.238 41 Y CA -0.307 57.762 58.100 -0.051 0.000 1.280 41 Y CB 0.709 39.079 38.460 -0.149 0.000 1.248 41 Y HN 0.071 nan 8.280 nan 0.000 0.508 42 D N 2.976 123.467 120.400 0.151 0.000 2.441 42 D HA 0.181 4.822 4.640 0.000 0.000 0.221 42 D C -1.260 175.073 176.300 0.055 0.000 1.156 42 D CA -0.174 53.872 54.000 0.077 0.000 0.896 42 D CB -0.124 40.712 40.800 0.060 0.000 1.028 42 D HN 0.371 nan 8.370 nan 0.000 0.509 43 I N 2.469 123.050 120.570 0.018 0.000 2.404 43 I HA 0.433 4.603 4.170 0.000 0.000 0.293 43 I C -0.881 175.220 176.117 -0.027 0.000 0.992 43 I CA -0.551 60.723 61.300 -0.043 0.000 1.149 43 I CB 1.528 39.471 38.000 -0.095 0.000 1.315 43 I HN 0.353 nan 8.210 nan 0.000 0.446 44 E N 5.763 125.944 120.200 -0.031 0.000 2.248 44 E HA 0.265 4.615 4.350 0.000 0.000 0.267 44 E C -1.740 174.849 176.600 -0.019 0.000 0.877 44 E CA -0.703 55.689 56.400 -0.014 0.000 0.759 44 E CB 1.413 31.113 29.700 0.000 0.000 1.182 44 E HN 0.575 nan 8.360 nan 0.000 0.418 45 D N 5.228 125.620 120.400 -0.013 0.000 2.427 45 D HA 0.187 4.827 4.640 0.000 0.000 0.226 45 D C 0.526 176.825 176.300 -0.002 0.000 1.076 45 D CA -0.402 53.590 54.000 -0.013 0.000 0.849 45 D CB 0.948 41.738 40.800 -0.016 0.000 1.052 45 D HN 0.548 nan 8.370 nan 0.000 0.515 46 L N 3.226 124.451 121.223 0.004 0.000 2.675 46 L HA 0.229 4.569 4.340 0.000 0.000 0.239 46 L C 1.561 178.435 176.870 0.008 0.000 1.151 46 L CA 0.145 54.990 54.840 0.009 0.000 0.905 46 L CB -0.925 41.144 42.059 0.015 0.000 1.057 46 L HN 0.636 nan 8.230 nan 0.000 0.435 47 G N 0.428 109.229 108.800 0.003 0.000 2.598 47 G HA2 -0.237 3.723 3.960 0.000 0.000 0.244 47 G HA3 -0.237 3.723 3.960 0.000 0.000 0.244 47 G C -0.774 174.126 174.900 0.001 0.000 1.302 47 G CA -0.434 44.667 45.100 0.001 0.000 0.903 47 G HN 0.259 nan 8.290 nan 0.000 0.575 48 D N 0.041 120.442 120.400 0.001 0.000 2.252 48 D HA 0.592 5.232 4.640 0.000 0.000 0.245 48 D C 0.539 176.844 176.300 0.008 0.000 1.009 48 D CA -0.558 53.442 54.000 0.001 0.000 0.870 48 D CB 1.265 42.062 40.800 -0.005 0.000 1.251 48 D HN 0.402 nan 8.370 nan 0.000 0.460 49 I N 2.551 123.128 120.570 0.011 0.000 2.496 49 I HA 0.170 4.340 4.170 0.000 0.000 0.285 49 I C -2.039 174.084 176.117 0.011 0.000 1.080 49 I CA -2.126 59.182 61.300 0.014 0.000 1.404 49 I CB 0.210 38.221 38.000 0.019 0.000 1.403 49 I HN -0.024 nan 8.210 nan 0.000 0.539 50 P HA 0.219 nan 4.420 nan 0.000 0.271 50 P C -0.680 176.624 177.300 0.007 0.000 1.226 50 P CA -0.052 63.052 63.100 0.008 0.000 0.765 50 P CB 0.508 32.213 31.700 0.008 0.000 0.835 51 I N 2.773 123.346 120.570 0.005 0.000 2.404 51 I HA 0.398 4.568 4.170 0.000 0.000 0.293 51 I C 1.103 177.220 176.117 0.000 0.000 0.992 51 I CA -0.581 60.721 61.300 0.003 0.000 1.149 51 I CB 1.209 39.210 38.000 0.003 0.000 1.315 51 I HN 0.363 nan 8.210 nan 0.000 0.446 52 G N 5.911 114.710 108.800 -0.002 0.000 2.562 52 G HA2 0.407 4.367 3.960 0.000 0.000 0.275 52 G HA3 0.407 4.367 3.960 0.000 0.000 0.275 52 G C -0.142 174.753 174.900 -0.009 0.000 1.196 52 G CA -0.597 44.500 45.100 -0.005 0.000 0.908 52 G HN 0.640 nan 8.290 nan 0.000 0.524 53 K N -0.004 120.390 120.400 -0.010 0.000 2.118 53 K HA 0.620 4.940 4.320 0.000 0.000 0.267 53 K C 0.040 176.628 176.600 -0.020 0.000 0.991 53 K CA -0.420 55.859 56.287 -0.013 0.000 0.916 53 K CB 1.578 34.072 32.500 -0.010 0.000 1.041 53 K HN 0.471 nan 8.250 nan 0.000 0.455 54 A N 2.465 125.271 122.820 -0.024 0.000 2.483 54 A HA 0.038 4.358 4.320 0.000 0.000 0.238 54 A C 0.360 177.919 177.584 -0.042 0.000 1.070 54 A CA -0.278 51.739 52.037 -0.034 0.000 0.770 54 A CB -0.209 18.771 19.000 -0.034 0.000 1.008 54 A HN 0.848 nan 8.150 nan 0.000 0.497 55 E N 1.474 121.640 120.200 -0.057 0.000 2.369 55 E HA 0.395 4.745 4.350 0.000 0.000 0.255 55 E C -0.658 175.873 176.600 -0.114 0.000 1.172 55 E CA -0.887 55.466 56.400 -0.079 0.000 0.932 55 E CB 0.347 29.997 29.700 -0.084 0.000 1.040 55 E HN 0.473 nan 8.360 nan 0.000 0.454 56 R N 0.757 121.147 120.500 -0.184 0.000 2.486 56 R HA -0.059 4.281 4.340 0.000 0.000 0.303 56 R C 0.725 176.826 176.300 -0.331 0.000 0.958 56 R CA -0.047 55.857 56.100 -0.326 0.000 1.077 56 R CB -0.245 29.625 30.300 -0.715 0.000 0.921 56 R HN 0.584 nan 8.270 nan 0.000 0.406 57 L N 4.237 125.370 121.223 -0.150 0.000 2.089 57 L HA -0.276 4.064 4.340 0.000 0.000 0.213 57 L C 2.174 179.017 176.870 -0.045 0.000 1.079 57 L CA 1.982 56.788 54.840 -0.056 0.000 0.758 57 L CB -0.553 41.523 42.059 0.027 0.000 0.891 57 L HN 0.850 nan 8.230 nan 0.000 0.433 58 H N -0.520 118.547 119.070 -0.007 0.000 2.395 58 H HA -0.104 4.452 4.556 0.000 0.000 0.299 58 H C 1.566 176.891 175.328 -0.004 0.000 1.070 58 H CA 1.352 57.397 56.048 -0.005 0.000 1.356 58 H CB -0.605 29.155 29.762 -0.003 0.000 1.401 58 H HN 0.696 nan 8.280 nan 0.000 0.524 59 E N 1.365 121.374 120.200 -0.319 0.000 2.489 59 E HA -0.009 4.341 4.350 0.000 0.000 0.193 59 E C 0.641 177.174 176.600 -0.111 0.000 1.057 59 E CA -0.353 55.956 56.400 -0.152 0.000 0.866 59 E CB 0.175 29.758 29.700 -0.195 0.000 0.916 59 E HN 0.428 nan 8.360 nan 0.000 0.500 60 Q N 0.450 120.180 119.800 -0.117 0.000 2.352 60 Q HA 0.136 4.476 4.340 0.000 0.000 0.260 60 Q C 1.157 177.129 176.000 -0.046 0.000 0.976 60 Q CA 0.353 56.108 55.803 -0.080 0.000 0.881 60 Q CB 1.102 29.794 28.738 -0.077 0.000 1.235 60 Q HN 0.285 nan 8.270 nan 0.000 0.419 61 G N 3.185 111.957 108.800 -0.046 0.000 2.529 61 G HA2 -0.240 3.720 3.960 0.000 0.000 0.219 61 G HA3 -0.240 3.720 3.960 0.000 0.000 0.219 61 G C -0.021 174.868 174.900 -0.018 0.000 1.177 61 G CA 1.114 46.196 45.100 -0.031 0.000 0.773 61 G HN 0.711 nan 8.290 nan 0.000 0.573 62 D N -2.688 117.694 120.400 -0.031 0.000 2.947 62 D HA 0.360 5.000 4.640 0.000 0.000 0.224 62 D C 1.099 177.389 176.300 -0.016 0.000 1.230 62 D CA 0.072 54.064 54.000 -0.014 0.000 0.871 62 D CB 1.587 42.384 40.800 -0.005 0.000 1.671 62 D HN 0.033 nan 8.370 nan 0.000 0.507 63 S N 2.664 118.361 115.700 -0.004 0.000 2.489 63 S HA -0.026 4.444 4.470 0.000 0.000 0.228 63 S C 1.278 175.875 174.600 -0.004 0.000 0.995 63 S CA 0.423 58.621 58.200 -0.004 0.000 0.934 63 S CB 0.016 63.218 63.200 0.004 0.000 0.771 63 S HN 0.487 nan 8.310 nan 0.000 0.522 64 R N 0.271 120.771 120.500 -0.000 0.000 2.276 64 R HA 0.375 4.715 4.340 0.000 0.000 0.196 64 R C -0.078 176.221 176.300 -0.003 0.000 0.961 64 R CA 0.376 56.478 56.100 0.004 0.000 1.024 64 R CB -0.056 30.252 30.300 0.014 0.000 0.940 64 R HN 0.376 nan 8.270 nan 0.000 0.480 65 L N 1.648 122.860 121.223 -0.018 0.000 2.551 65 L HA 0.323 4.663 4.340 0.000 0.000 0.248 65 L C -0.632 176.206 176.870 -0.053 0.000 1.509 65 L CA -0.517 54.298 54.840 -0.041 0.000 0.842 65 L CB 1.066 43.077 42.059 -0.080 0.000 1.087 65 L HN -0.067 nan 8.230 nan 0.000 0.512 66 R N 1.641 122.119 120.500 -0.037 0.000 2.585 66 R HA 0.066 4.406 4.340 0.000 0.000 0.275 66 R C 0.409 176.680 176.300 -0.049 0.000 1.018 66 R CA -0.071 56.005 56.100 -0.041 0.000 1.072 66 R CB 0.078 30.357 30.300 -0.035 0.000 0.953 66 R HN 0.433 nan 8.270 nan 0.000 0.419 67 N N 1.133 119.802 118.700 -0.053 0.000 2.725 67 N HA -0.226 4.515 4.740 0.000 0.000 0.249 67 N C 0.699 176.173 175.510 -0.060 0.000 1.103 67 N CA 0.814 53.833 53.050 -0.053 0.000 0.707 67 N CB -0.978 37.483 38.487 -0.043 0.000 1.043 67 N HN 0.515 nan 8.380 nan 0.000 0.553 68 L N 0.504 121.676 121.223 -0.084 0.000 2.021 68 L HA -0.187 4.153 4.340 0.000 0.000 0.215 68 L C 2.093 178.906 176.870 -0.096 0.000 1.074 68 L CA 2.089 56.859 54.840 -0.118 0.000 0.760 68 L CB -0.281 41.652 42.059 -0.211 0.000 0.889 68 L HN 0.239 nan 8.230 nan 0.000 0.433 69 K N -0.840 119.512 120.400 -0.081 0.000 2.025 69 K HA -0.073 4.247 4.320 0.000 0.000 0.207 69 K C 2.074 178.653 176.600 -0.036 0.000 1.049 69 K CA 1.273 57.528 56.287 -0.055 0.000 0.933 69 K CB -0.411 32.061 32.500 -0.046 0.000 0.714 69 K HN 0.492 nan 8.250 nan 0.000 0.438 70 A N 1.173 123.972 122.820 -0.035 0.000 1.933 70 A HA -0.109 4.211 4.320 0.000 0.000 0.218 70 A C 2.385 179.959 177.584 -0.016 0.000 1.175 70 A CA 1.312 53.335 52.037 -0.023 0.000 0.628 70 A CB -0.591 18.394 19.000 -0.024 0.000 0.814 70 A HN 0.064 nan 8.150 nan 0.000 0.444 71 V N -0.273 119.628 119.914 -0.021 0.000 2.358 71 V HA -0.211 3.909 4.120 0.000 0.000 0.246 71 V C 3.042 179.133 176.094 -0.005 0.000 1.047 71 V CA 1.887 64.181 62.300 -0.009 0.000 1.035 71 V CB -1.123 30.693 31.823 -0.012 0.000 0.658 71 V HN 0.605 nan 8.190 nan 0.000 0.452 72 A N -0.152 122.658 122.820 -0.016 0.000 1.930 72 A HA -0.221 4.099 4.320 0.000 0.000 0.217 72 A C 2.185 179.769 177.584 0.000 0.000 1.175 72 A CA 1.935 53.967 52.037 -0.008 0.000 0.627 72 A CB -0.456 18.535 19.000 -0.016 0.000 0.815 72 A HN 0.534 nan 8.150 nan 0.000 0.443 73 E N 0.534 120.733 120.200 -0.003 0.000 2.051 73 E HA -0.064 4.286 4.350 0.000 0.000 0.192 73 E C 2.034 178.639 176.600 0.008 0.000 0.991 73 E CA 1.717 58.119 56.400 0.003 0.000 0.799 73 E CB -0.587 29.112 29.700 -0.001 0.000 0.748 73 E HN 0.429 nan 8.360 nan 0.000 0.449 74 A N 0.733 123.557 122.820 0.008 0.000 1.972 74 A HA -0.181 4.139 4.320 0.000 0.000 0.219 74 A C 2.055 179.651 177.584 0.020 0.000 1.169 74 A CA 1.658 53.703 52.037 0.014 0.000 0.635 74 A CB -0.658 18.349 19.000 0.013 0.000 0.810 74 A HN 0.266 nan 8.150 nan 0.000 0.446 75 N N -0.356 118.356 118.700 0.020 0.000 2.331 75 N HA -0.099 4.641 4.740 0.000 0.000 0.180 75 N C 1.545 177.069 175.510 0.024 0.000 1.019 75 N CA 0.953 54.019 53.050 0.025 0.000 0.881 75 N CB -0.172 38.329 38.487 0.024 0.000 0.972 75 N HN 0.443 nan 8.380 nan 0.000 0.435 76 E N 1.410 121.623 120.200 0.021 0.000 2.047 76 E HA -0.091 4.259 4.350 0.000 0.000 0.191 76 E C 1.793 178.411 176.600 0.031 0.000 0.987 76 E CA 0.865 57.280 56.400 0.025 0.000 0.799 76 E CB -0.042 29.671 29.700 0.021 0.000 0.752 76 E HN 0.379 nan 8.360 nan 0.000 0.449 77 K N 0.500 120.916 120.400 0.026 0.000 2.032 77 K HA -0.164 4.156 4.320 0.000 0.000 0.209 77 K C 2.241 178.861 176.600 0.033 0.000 1.048 77 K CA 0.969 57.272 56.287 0.028 0.000 0.927 77 K CB -0.305 32.209 32.500 0.022 0.000 0.712 77 K HN 0.005 nan 8.250 nan 0.000 0.441 78 L N 1.236 122.480 121.223 0.034 0.000 2.017 78 L HA -0.149 4.191 4.340 0.000 0.000 0.208 78 L C 2.224 179.122 176.870 0.046 0.000 1.073 78 L CA 1.926 56.790 54.840 0.039 0.000 0.745 78 L CB -0.765 41.318 42.059 0.041 0.000 0.894 78 L HN 0.142 nan 8.230 nan 0.000 0.432 79 A N -0.461 122.388 122.820 0.049 0.000 1.908 79 A HA -0.148 4.172 4.320 0.000 0.000 0.218 79 A C 2.451 180.082 177.584 0.078 0.000 1.181 79 A CA 2.057 54.134 52.037 0.066 0.000 0.627 79 A CB -1.205 17.835 19.000 0.066 0.000 0.818 79 A HN 0.616 nan 8.150 nan 0.000 0.445 80 A N -0.286 122.572 122.820 0.064 0.000 1.873 80 A HA 0.210 4.531 4.320 0.000 0.000 0.215 80 A C 2.517 180.137 177.584 0.059 0.000 1.186 80 A CA 1.986 54.060 52.037 0.062 0.000 0.616 80 A CB -1.028 18.001 19.000 0.048 0.000 0.823 80 A HN 1.066 nan 8.150 nan 0.000 0.442 81 A N -0.591 122.259 122.820 0.049 0.000 1.902 81 A HA 0.004 4.324 4.320 0.000 0.000 0.217 81 A C 2.221 179.833 177.584 0.046 0.000 1.181 81 A CA 1.819 53.881 52.037 0.042 0.000 0.623 81 A CB -0.852 18.170 19.000 0.036 0.000 0.818 81 A HN 0.375 nan 8.150 nan 0.000 0.443 82 V N 0.568 120.514 119.914 0.053 0.000 2.358 82 V HA -0.212 3.908 4.120 0.000 0.000 0.246 82 V C 2.406 178.539 176.094 0.064 0.000 1.047 82 V CA 2.281 64.612 62.300 0.051 0.000 1.035 82 V CB -0.726 31.127 31.823 0.050 0.000 0.658 82 V HN 0.697 nan 8.190 nan 0.000 0.452 83 D N -0.042 120.425 120.400 0.112 0.000 2.123 83 D HA -0.225 4.415 4.640 0.000 0.000 0.196 83 D C 2.219 178.590 176.300 0.117 0.000 0.992 83 D CA 1.717 55.838 54.000 0.201 0.000 0.833 83 D CB -0.112 40.803 40.800 0.191 0.000 0.954 83 D HN 0.525 nan 8.370 nan 0.000 0.455 84 Q N -0.365 119.477 119.800 0.071 0.000 2.050 84 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 84 Q C 2.502 178.506 176.000 0.007 0.000 0.980 84 Q CA 1.331 57.157 55.803 0.040 0.000 0.840 84 Q CB -0.062 28.697 28.738 0.036 0.000 0.898 84 Q HN 0.211 nan 8.270 nan 0.000 0.424 85 V N 0.447 120.364 119.914 0.006 0.000 2.287 85 V HA -0.259 3.861 4.120 0.000 0.000 0.248 85 V C 2.269 178.336 176.094 -0.045 0.000 1.053 85 V CA 1.621 63.919 62.300 -0.003 0.000 1.027 85 V CB -0.509 31.323 31.823 0.015 0.000 0.646 85 V HN 0.205 nan 8.190 nan 0.000 0.447 86 V N -0.750 119.096 119.914 -0.112 0.000 2.343 86 V HA -0.327 3.793 4.120 0.000 0.000 0.247 86 V C 2.381 178.311 176.094 -0.273 0.000 1.051 86 V CA 2.071 64.219 62.300 -0.253 0.000 1.036 86 V CB -0.767 30.743 31.823 -0.523 0.000 0.654 86 V HN 0.559 nan 8.190 nan 0.000 0.451 87 Q N -0.439 119.236 119.800 -0.208 0.000 2.226 87 Q HA -0.122 4.218 4.340 0.000 0.000 0.204 87 Q C 2.216 178.188 176.000 -0.047 0.000 0.975 87 Q CA 1.063 56.813 55.803 -0.089 0.000 0.866 87 Q CB -0.110 28.638 28.738 0.018 0.000 0.915 87 Q HN 0.559 nan 8.270 nan 0.000 0.440 88 R N -0.672 119.807 120.500 -0.035 0.000 2.319 88 R HA 0.047 4.387 4.340 0.000 0.000 0.204 88 R C 0.755 177.051 176.300 -0.006 0.000 0.954 88 R CA 0.572 56.666 56.100 -0.010 0.000 1.066 88 R CB 0.304 30.605 30.300 0.003 0.000 0.991 88 R HN 0.339 nan 8.270 nan 0.000 0.486 89 G N 1.883 110.668 108.800 -0.024 0.000 2.160 89 G HA2 -0.321 3.639 3.960 0.000 0.000 0.251 89 G HA3 -0.321 3.639 3.960 0.000 0.000 0.251 89 G C -0.084 174.840 174.900 0.039 0.000 1.008 89 G CA 0.123 45.222 45.100 -0.001 0.000 0.724 89 G HN 0.299 nan 8.290 nan 0.000 0.514 90 R N -1.233 119.291 120.500 0.040 0.000 2.787 90 R HA 0.641 4.982 4.340 0.000 0.000 0.271 90 R C -0.453 175.928 176.300 0.136 0.000 0.993 90 R CA -1.019 55.138 56.100 0.094 0.000 0.993 90 R CB 1.166 31.510 30.300 0.073 0.000 1.155 90 R HN 0.145 nan 8.270 nan 0.000 0.486 91 F N 4.595 124.570 119.950 0.042 0.000 2.445 91 F HA 0.284 4.812 4.527 0.000 0.000 0.359 91 F C -2.013 173.817 175.800 0.051 0.000 1.101 91 F CA -2.488 55.556 58.000 0.073 0.000 1.177 91 F CB 0.895 39.952 39.000 0.094 0.000 1.110 91 F HN 0.267 nan 8.300 nan 0.000 0.522 92 P HA 0.183 nan 4.420 nan 0.000 0.292 92 P C -1.276 176.144 177.300 0.201 0.000 1.326 92 P CA -0.366 62.767 63.100 0.055 0.000 0.787 92 P CB 1.704 33.380 31.700 -0.039 0.000 0.903 93 L N 6.181 127.598 121.223 0.322 0.000 2.324 93 L HA 0.312 4.653 4.340 0.000 0.000 0.274 93 L C -0.888 176.111 176.870 0.215 0.000 1.012 93 L CA -0.672 54.397 54.840 0.383 0.000 0.859 93 L CB 1.222 43.456 42.059 0.291 0.000 1.224 93 L HN 0.041 nan 8.230 nan 0.000 0.429 94 V N 6.298 126.342 119.914 0.216 0.000 2.432 94 V HA 0.400 4.520 4.120 0.000 0.000 0.275 94 V C 0.161 176.344 176.094 0.147 0.000 1.043 94 V CA -0.472 61.916 62.300 0.147 0.000 0.925 94 V CB 1.341 33.241 31.823 0.128 0.000 0.985 94 V HN 0.549 nan 8.190 nan 0.000 0.466 95 L N 4.866 126.144 121.223 0.093 0.000 2.305 95 L HA 0.739 5.080 4.340 0.000 0.000 0.284 95 L C 0.748 177.642 176.870 0.041 0.000 1.013 95 L CA -0.212 54.672 54.840 0.074 0.000 0.819 95 L CB 1.505 43.581 42.059 0.028 0.000 1.227 95 L HN 0.757 nan 8.230 nan 0.000 0.417 96 G N 0.984 109.805 108.800 0.035 0.000 2.552 96 G HA2 0.731 4.691 3.960 0.000 0.000 0.318 96 G HA3 0.731 4.691 3.960 0.000 0.000 0.318 96 G C -0.150 174.753 174.900 0.005 0.000 1.240 96 G CA -0.372 44.737 45.100 0.016 0.000 1.002 96 G HN 0.920 nan 8.290 nan 0.000 0.493 97 G N -0.558 108.245 108.800 0.005 0.000 2.719 97 G HA2 0.287 4.247 3.960 0.000 0.000 0.686 97 G HA3 0.287 4.247 3.960 0.000 0.000 0.686 97 G C -0.365 174.551 174.900 0.027 0.000 1.201 97 G CA 0.133 45.242 45.100 0.016 0.000 0.768 97 G HN 1.276 nan 8.290 nan 0.000 0.629 98 D N -0.573 119.859 120.400 0.052 0.000 2.371 98 D HA 0.315 4.956 4.640 0.000 0.000 0.242 98 D C 1.201 177.596 176.300 0.159 0.000 1.218 98 D CA -0.105 53.961 54.000 0.111 0.000 0.945 98 D CB 0.479 41.351 40.800 0.119 0.000 1.137 98 D HN 0.626 nan 8.370 nan 0.000 0.464 99 H N -1.130 118.020 119.070 0.133 0.000 2.541 99 H HA -0.123 4.433 4.556 0.000 0.000 0.289 99 H C 1.689 177.102 175.328 0.142 0.000 1.054 99 H CA 0.818 56.925 56.048 0.098 0.000 1.250 99 H CB 0.307 30.119 29.762 0.084 0.000 1.369 99 H HN 0.493 nan 8.280 nan 0.000 0.578 100 S N 0.504 116.374 115.700 0.283 0.000 2.469 100 S HA -0.148 4.323 4.470 0.000 0.000 0.238 100 S C 2.015 176.707 174.600 0.155 0.000 0.998 100 S CA 0.960 59.274 58.200 0.190 0.000 0.957 100 S CB -0.738 62.544 63.200 0.137 0.000 0.764 100 S HN 0.663 nan 8.310 nan 0.000 0.514 101 I N -0.877 119.787 120.570 0.157 0.000 2.830 101 I HA 0.202 4.372 4.170 0.000 0.000 0.263 101 I C 2.332 178.532 176.117 0.138 0.000 1.230 101 I CA 0.749 62.120 61.300 0.118 0.000 1.480 101 I CB -0.647 37.408 38.000 0.091 0.000 1.095 101 I HN 0.266 nan 8.210 nan 0.000 0.455 102 A N 2.233 125.182 122.820 0.215 0.000 1.978 102 A HA -0.105 4.215 4.320 0.000 0.000 0.220 102 A C 2.272 179.953 177.584 0.163 0.000 1.170 102 A CA 1.722 53.902 52.037 0.239 0.000 0.636 102 A CB -0.845 18.386 19.000 0.386 0.000 0.810 102 A HN 0.578 nan 8.150 nan 0.000 0.448 103 I N -0.428 120.221 120.570 0.133 0.000 2.163 103 I HA -0.240 3.930 4.170 0.000 0.000 0.243 103 I C 2.686 178.823 176.117 0.034 0.000 1.085 103 I CA 1.338 62.678 61.300 0.068 0.000 1.347 103 I CB -0.619 37.410 38.000 0.049 0.000 1.044 103 I HN 0.399 nan 8.210 nan 0.000 0.408 104 G N -0.072 108.755 108.800 0.045 0.000 2.394 104 G HA2 -0.173 3.787 3.960 0.000 0.000 0.215 104 G HA3 -0.173 3.787 3.960 0.000 0.000 0.215 104 G C 1.646 176.563 174.900 0.029 0.000 1.165 104 G CA 1.155 46.275 45.100 0.034 0.000 0.784 104 G HN 0.282 nan 8.290 nan 0.000 0.535 105 T N 1.628 116.197 114.554 0.026 0.000 2.652 105 T HA -0.073 4.277 4.350 0.000 0.000 0.267 105 T C 2.400 177.044 174.700 -0.093 0.000 1.039 105 T CA 0.983 63.069 62.100 -0.022 0.000 1.153 105 T CB -0.300 68.561 68.868 -0.012 0.000 0.863 105 T HN 0.120 nan 8.240 nan 0.000 0.428 106 L N 0.671 121.829 121.223 -0.109 0.000 2.131 106 L HA -0.078 4.262 4.340 0.000 0.000 0.210 106 L C 2.951 179.831 176.870 0.018 0.000 1.092 106 L CA 0.964 55.747 54.840 -0.095 0.000 0.759 106 L CB -0.588 41.458 42.059 -0.022 0.000 0.903 106 L HN 0.270 nan 8.230 nan 0.000 0.435 107 A N -0.035 122.792 122.820 0.012 0.000 1.930 107 A HA -0.072 4.248 4.320 0.000 0.000 0.217 107 A C 2.345 180.056 177.584 0.212 0.000 1.175 107 A CA 1.563 53.619 52.037 0.032 0.000 0.627 107 A CB -0.909 18.069 19.000 -0.037 0.000 0.815 107 A HN 0.428 nan 8.150 nan 0.000 0.443 108 G N -1.245 107.642 108.800 0.145 0.000 2.494 108 G HA2 0.127 4.087 3.960 0.000 0.000 0.216 108 G HA3 0.127 4.087 3.960 0.000 0.000 0.216 108 G C 1.326 176.382 174.900 0.259 0.000 1.140 108 G CA 1.102 46.311 45.100 0.181 0.000 0.801 108 G HN 0.291 nan 8.290 nan 0.000 0.536 109 V N 1.034 121.072 119.914 0.206 0.000 2.436 109 V HA 0.118 4.238 4.120 0.000 0.000 0.240 109 V C 3.194 179.524 176.094 0.394 0.000 1.040 109 V CA 1.423 63.889 62.300 0.277 0.000 1.052 109 V CB -0.515 31.337 31.823 0.048 0.000 0.707 109 V HN 0.371 nan 8.190 nan 0.000 0.469 110 A N 1.767 124.755 122.820 0.279 0.000 1.927 110 A HA -0.339 3.981 4.320 0.000 0.000 0.220 110 A C 2.117 179.848 177.584 0.245 0.000 1.185 110 A CA 2.750 54.969 52.037 0.304 0.000 0.639 110 A CB -0.642 18.536 19.000 0.295 0.000 0.820 110 A HN 0.761 nan 8.150 nan 0.000 0.451 111 K N -0.900 119.534 120.400 0.058 0.000 2.286 111 K HA -0.180 4.140 4.320 0.000 0.000 0.203 111 K C 1.308 177.700 176.600 -0.347 0.000 1.045 111 K CA 1.788 57.837 56.287 -0.397 0.000 0.935 111 K CB -0.548 31.506 32.500 -0.744 0.000 0.737 111 K HN 0.689 nan 8.250 nan 0.000 0.460 112 H N -1.035 118.027 119.070 -0.013 0.000 2.539 112 H HA 0.141 4.697 4.556 0.000 0.000 0.269 112 H C -0.394 174.686 175.328 -0.414 0.000 0.980 112 H CA 0.238 56.173 56.048 -0.188 0.000 1.152 112 H CB 0.041 29.667 29.762 -0.227 0.000 1.407 112 H HN 0.163 nan 8.280 nan 0.000 0.564 113 Y N -0.194 120.143 120.300 0.063 0.000 2.499 113 Y HA 0.177 4.727 4.550 0.000 0.000 0.347 113 Y C 1.308 177.219 175.900 0.019 0.000 0.987 113 Y CA -0.884 57.243 58.100 0.044 0.000 1.044 113 Y CB 1.710 40.201 38.460 0.051 0.000 1.245 113 Y HN -0.135 nan 8.280 nan 0.000 0.461 114 E N 1.064 121.350 120.200 0.143 0.000 2.158 114 E HA 0.047 4.397 4.350 0.000 0.000 0.191 114 E C -0.206 176.456 176.600 0.103 0.000 0.982 114 E CA 0.859 57.312 56.400 0.087 0.000 0.823 114 E CB 0.288 30.019 29.700 0.050 0.000 0.766 114 E HN 0.441 nan 8.360 nan 0.000 0.468 115 R N 0.767 121.323 120.500 0.094 0.000 2.855 115 R HA 0.202 4.542 4.340 0.000 0.000 0.261 115 R C -1.474 174.782 176.300 -0.073 0.000 1.826 115 R CA -0.379 55.712 56.100 -0.016 0.000 1.435 115 R CB 0.918 31.104 30.300 -0.189 0.000 1.383 115 R HN -0.046 nan 8.270 nan 0.000 0.583 116 L N 1.534 122.778 121.223 0.035 0.000 2.367 116 L HA 0.468 4.808 4.340 0.000 0.000 0.275 116 L C 0.391 177.255 176.870 -0.010 0.000 1.129 116 L CA 0.499 55.308 54.840 -0.051 0.000 0.839 116 L CB 1.041 43.078 42.059 -0.037 0.000 1.133 116 L HN 0.547 nan 8.230 nan 0.000 0.453 117 G N 4.210 112.988 108.800 -0.038 0.000 2.462 117 G HA2 0.613 4.573 3.960 0.000 0.000 0.319 117 G HA3 0.613 4.573 3.960 0.000 0.000 0.319 117 G C -1.449 173.528 174.900 0.128 0.000 1.171 117 G CA -0.517 44.626 45.100 0.072 0.000 0.920 117 G HN 0.578 nan 8.290 nan 0.000 0.499 118 V N 1.088 121.122 119.914 0.200 0.000 2.760 118 V HA 0.417 4.537 4.120 0.000 0.000 0.309 118 V C -0.493 175.744 176.094 0.239 0.000 1.077 118 V CA -0.539 61.907 62.300 0.244 0.000 0.910 118 V CB 1.923 33.949 31.823 0.338 0.000 1.008 118 V HN 0.641 nan 8.190 nan 0.000 0.424 119 I N 3.761 124.443 120.570 0.187 0.000 2.355 119 I HA 0.306 4.476 4.170 0.000 0.000 0.288 119 I C -0.798 175.452 176.117 0.222 0.000 0.999 119 I CA -0.234 61.177 61.300 0.185 0.000 1.163 119 I CB 1.334 39.392 38.000 0.098 0.000 1.316 119 I HN 0.650 nan 8.210 nan 0.000 0.454 120 W N 8.081 129.429 121.300 0.080 0.000 2.289 120 W HA 0.239 4.899 4.660 0.000 0.000 0.342 120 W C -1.184 175.400 176.519 0.108 0.000 0.958 120 W CA -0.702 56.697 57.345 0.089 0.000 1.492 120 W CB 0.960 30.456 29.460 0.060 0.000 1.336 120 W HN 0.435 nan 8.180 nan 0.000 0.371 121 Y N 5.764 126.024 120.300 -0.066 0.000 2.556 121 Y HA 0.180 4.730 4.550 0.000 0.000 0.352 121 Y C -0.103 175.754 175.900 -0.071 0.000 1.006 121 Y CA 1.117 59.175 58.100 -0.070 0.000 1.277 121 Y CB -0.012 38.345 38.460 -0.172 0.000 1.136 121 Y HN 0.284 nan 8.280 nan 0.000 0.523 122 D N 2.566 122.965 120.400 -0.003 0.000 2.694 122 D HA 0.297 4.938 4.640 0.000 0.000 0.260 122 D C -0.422 175.889 176.300 0.019 0.000 1.250 122 D CA -0.075 53.978 54.000 0.088 0.000 0.763 122 D CB 1.970 42.960 40.800 0.317 0.000 1.311 122 D HN 0.463 nan 8.370 nan 0.000 0.420 123 A N 1.087 123.907 122.820 -0.000 0.000 2.132 123 A HA 0.154 4.474 4.320 0.000 0.000 0.213 123 A C 0.308 177.667 177.584 -0.376 0.000 1.154 123 A CA 1.016 52.931 52.037 -0.204 0.000 0.753 123 A CB -0.182 18.648 19.000 -0.284 0.000 0.826 123 A HN 0.535 nan 8.150 nan 0.000 0.469 124 H N -3.767 115.343 119.070 0.067 0.000 2.771 124 H HA 0.561 5.117 4.556 0.000 0.000 0.344 124 H C 1.426 176.788 175.328 0.056 0.000 1.260 124 H CA -0.033 56.040 56.048 0.042 0.000 1.276 124 H CB 1.297 31.071 29.762 0.019 0.000 1.881 124 H HN 0.024 nan 8.280 nan 0.000 0.615 125 G N -1.106 107.754 108.800 0.101 0.000 2.595 125 G HA2 -0.045 3.915 3.960 0.000 0.000 0.213 125 G HA3 -0.045 3.915 3.960 0.000 0.000 0.213 125 G C -0.283 174.464 174.900 -0.254 0.000 1.141 125 G CA 0.242 45.297 45.100 -0.076 0.000 0.806 125 G HN 0.765 nan 8.290 nan 0.000 0.530 126 D N -0.759 119.546 120.400 -0.159 0.000 2.811 126 D HA -0.163 4.477 4.640 0.000 0.000 0.231 126 D C 1.274 177.316 176.300 -0.431 0.000 1.157 126 D CA 1.211 55.062 54.000 -0.250 0.000 0.716 126 D CB -1.569 39.157 40.800 -0.122 0.000 1.077 126 D HN 0.606 nan 8.370 nan 0.000 0.428 127 V N -2.840 116.798 119.914 -0.461 0.000 2.940 127 V HA 0.327 4.447 4.120 0.000 0.000 0.366 127 V C 0.632 176.317 176.094 -0.681 0.000 1.353 127 V CA -0.810 61.058 62.300 -0.719 0.000 1.232 127 V CB 0.556 31.784 31.823 -0.993 0.000 1.278 127 V HN -0.068 nan 8.190 nan 0.000 0.546 128 N N 2.309 120.782 118.700 -0.379 0.000 2.463 128 N HA 0.637 5.377 4.740 0.000 0.000 0.270 128 N C 0.389 175.788 175.510 -0.185 0.000 1.205 128 N CA 0.571 53.473 53.050 -0.246 0.000 0.974 128 N CB 2.028 40.431 38.487 -0.140 0.000 1.197 128 N HN 0.773 nan 8.380 nan 0.000 0.504 129 T N -3.665 110.828 114.554 -0.102 0.000 2.858 129 T HA 0.626 4.977 4.350 0.000 0.000 0.285 129 T C 1.029 175.725 174.700 -0.005 0.000 1.052 129 T CA -0.515 61.568 62.100 -0.028 0.000 1.009 129 T CB 1.099 69.977 68.868 0.018 0.000 1.241 129 T HN 0.303 nan 8.240 nan 0.000 0.542 130 A N 0.102 122.937 122.820 0.026 0.000 1.978 130 A HA -0.028 4.292 4.320 0.000 0.000 0.220 130 A C 2.009 179.605 177.584 0.020 0.000 1.170 130 A CA 1.778 53.832 52.037 0.028 0.000 0.636 130 A CB -1.080 17.952 19.000 0.053 0.000 0.810 130 A HN 0.879 nan 8.150 nan 0.000 0.448 131 E N -0.615 119.598 120.200 0.023 0.000 2.107 131 E HA -0.084 4.266 4.350 0.000 0.000 0.191 131 E C 2.241 178.845 176.600 0.007 0.000 0.982 131 E CA 1.787 58.198 56.400 0.019 0.000 0.809 131 E CB -0.352 29.364 29.700 0.027 0.000 0.756 131 E HN 0.799 nan 8.360 nan 0.000 0.459 132 T N -2.743 111.808 114.554 -0.005 0.000 3.051 132 T HA 0.110 4.460 4.350 0.000 0.000 0.255 132 T C 1.222 175.908 174.700 -0.024 0.000 1.085 132 T CA 0.046 62.136 62.100 -0.017 0.000 1.109 132 T CB 0.031 68.878 68.868 -0.035 0.000 0.921 132 T HN -0.002 nan 8.240 nan 0.000 0.488 133 S N 3.717 119.403 115.700 -0.024 0.000 2.544 133 S HA 0.171 4.641 4.470 0.000 0.000 0.290 133 S C -0.966 173.630 174.600 -0.007 0.000 1.276 133 S CA -1.098 57.090 58.200 -0.020 0.000 1.075 133 S CB 0.781 63.973 63.200 -0.014 0.000 0.849 133 S HN 0.317 nan 8.310 nan 0.000 0.494 134 P HA 0.084 nan 4.420 nan 0.000 0.245 134 P C 0.646 177.951 177.300 0.008 0.000 1.206 134 P CA 0.304 63.406 63.100 0.003 0.000 0.781 134 P CB 0.186 31.889 31.700 0.005 0.000 0.994 135 S N -2.424 113.282 115.700 0.011 0.000 2.619 135 S HA 0.390 4.860 4.470 0.000 0.000 0.238 135 S C 1.636 176.243 174.600 0.010 0.000 1.068 135 S CA 0.683 58.892 58.200 0.015 0.000 0.926 135 S CB -0.524 62.694 63.200 0.030 0.000 0.864 135 S HN 0.209 nan 8.310 nan 0.000 0.493 136 G N 2.047 110.853 108.800 0.011 0.000 2.179 136 G HA2 -0.224 3.736 3.960 0.000 0.000 0.260 136 G HA3 -0.224 3.736 3.960 0.000 0.000 0.260 136 G C -0.343 174.561 174.900 0.008 0.000 0.977 136 G CA 0.019 45.122 45.100 0.005 0.000 0.641 136 G HN 0.516 nan 8.290 nan 0.000 0.533 137 N N 0.443 119.162 118.700 0.031 0.000 2.411 137 N HA 0.399 5.139 4.740 0.000 0.000 0.259 137 N C 1.718 177.297 175.510 0.114 0.000 1.103 137 N CA -0.313 52.767 53.050 0.050 0.000 0.954 137 N CB 0.848 39.373 38.487 0.064 0.000 1.085 137 N HN 0.237 nan 8.380 nan 0.000 0.485 138 I N 1.305 121.917 120.570 0.070 0.000 2.700 138 I HA -0.256 3.914 4.170 0.000 0.000 0.261 138 I C 1.836 178.045 176.117 0.153 0.000 1.219 138 I CA 0.917 62.263 61.300 0.076 0.000 1.463 138 I CB -0.339 37.680 38.000 0.033 0.000 1.092 138 I HN 0.672 nan 8.210 nan 0.000 0.452 139 H N -0.511 118.570 119.070 0.018 0.000 2.559 139 H HA 0.070 4.626 4.556 0.000 0.000 0.273 139 H C 1.823 177.178 175.328 0.045 0.000 1.000 139 H CA 0.627 56.712 56.048 0.062 0.000 1.195 139 H CB -0.150 29.656 29.762 0.073 0.000 1.368 139 H HN 0.243 nan 8.280 nan 0.000 0.592 140 G N 0.125 108.936 108.800 0.018 0.000 3.337 140 G HA2 0.198 4.158 3.960 0.000 0.000 0.246 140 G HA3 0.198 4.158 3.960 0.000 0.000 0.246 140 G C 0.822 175.652 174.900 -0.117 0.000 1.131 140 G CA -0.280 44.732 45.100 -0.146 0.000 0.773 140 G HN 0.428 nan 8.290 nan 0.000 0.544 141 M N 0.292 119.849 119.600 -0.073 0.000 2.260 141 M HA 0.178 4.658 4.480 0.000 0.000 0.326 141 M C -1.079 175.153 176.300 -0.113 0.000 0.930 141 M CA -0.393 54.840 55.300 -0.112 0.000 1.051 141 M CB 0.943 33.511 32.600 -0.053 0.000 1.748 141 M HN -0.085 nan 8.290 nan 0.000 0.606 142 P HA -0.195 nan 4.420 nan 0.000 0.216 142 P C 1.555 178.782 177.300 -0.121 0.000 1.150 142 P CA 1.236 64.334 63.100 -0.003 0.000 0.843 142 P CB 0.131 31.925 31.700 0.156 0.000 0.787 143 L N 0.221 121.176 121.223 -0.446 0.000 2.027 143 L HA -0.008 4.332 4.340 0.000 0.000 0.206 143 L C 2.636 179.321 176.870 -0.308 0.000 1.074 143 L CA 2.064 56.500 54.840 -0.673 0.000 0.745 143 L CB -1.749 39.520 42.059 -1.316 0.000 0.898 143 L HN -0.074 nan 8.230 nan 0.000 0.433 144 A N -0.424 122.196 122.820 -0.333 0.000 1.877 144 A HA -0.125 4.195 4.320 0.000 0.000 0.216 144 A C 2.456 180.082 177.584 0.070 0.000 1.186 144 A CA 2.003 53.926 52.037 -0.188 0.000 0.620 144 A CB -1.243 17.481 19.000 -0.460 0.000 0.822 144 A HN 0.571 nan 8.150 nan 0.000 0.443 145 A N -0.508 122.304 122.820 -0.014 0.000 1.908 145 A HA -0.096 4.224 4.320 0.000 0.000 0.218 145 A C 2.405 179.991 177.584 0.003 0.000 1.181 145 A CA 2.156 54.201 52.037 0.014 0.000 0.627 145 A CB -0.857 18.143 19.000 -0.001 0.000 0.818 145 A HN 0.473 nan 8.150 nan 0.000 0.445 146 S N -0.389 115.311 115.700 -0.001 0.000 2.423 146 S HA 0.027 4.497 4.470 0.000 0.000 0.231 146 S C 1.487 176.105 174.600 0.031 0.000 1.014 146 S CA 0.962 59.163 58.200 0.001 0.000 0.965 146 S CB -0.291 62.928 63.200 0.033 0.000 0.785 146 S HN 0.495 nan 8.310 nan 0.000 0.495 147 L N 0.654 121.942 121.223 0.109 0.000 2.599 147 L HA 0.185 4.525 4.340 0.000 0.000 0.230 147 L C 1.646 178.548 176.870 0.053 0.000 1.141 147 L CA 0.421 55.386 54.840 0.208 0.000 0.877 147 L CB -0.294 42.044 42.059 0.465 0.000 1.009 147 L HN 0.509 nan 8.230 nan 0.000 0.447 148 G N -0.503 108.254 108.800 -0.073 0.000 2.159 148 G HA2 -0.274 3.686 3.960 0.000 0.000 0.227 148 G HA3 -0.274 3.686 3.960 0.000 0.000 0.227 148 G C -0.044 174.553 174.900 -0.505 0.000 0.986 148 G CA -0.560 44.343 45.100 -0.328 0.000 0.651 148 G HN 0.180 nan 8.290 nan 0.000 0.523 149 F N 0.936 120.921 119.950 0.058 0.000 2.375 149 F HA 0.663 5.190 4.527 0.000 0.000 0.361 149 F C 0.937 176.752 175.800 0.025 0.000 1.117 149 F CA 0.340 58.388 58.000 0.079 0.000 1.037 149 F CB 1.771 40.912 39.000 0.236 0.000 1.192 149 F HN 0.618 nan 8.300 nan 0.000 0.452 150 G N 1.274 110.159 108.800 0.141 0.000 2.350 150 G HA2 0.015 3.975 3.960 0.000 0.000 0.282 150 G HA3 0.015 3.975 3.960 0.000 0.000 0.282 150 G C -1.820 173.123 174.900 0.072 0.000 1.314 150 G CA -1.186 43.974 45.100 0.100 0.000 0.915 150 G HN 0.642 nan 8.290 nan 0.000 0.499 151 H N 2.674 121.746 119.070 0.005 0.000 2.886 151 H HA 0.230 4.786 4.556 0.000 0.000 0.329 151 H C -0.917 174.400 175.328 -0.017 0.000 1.044 151 H CA -0.394 55.652 56.048 -0.005 0.000 1.456 151 H CB 1.827 31.586 29.762 -0.004 0.000 1.464 151 H HN 0.199 nan 8.280 nan 0.000 0.573 152 P HA -0.183 nan 4.420 nan 0.000 0.217 152 P C 1.074 178.429 177.300 0.091 0.000 1.148 152 P CA 1.723 64.784 63.100 -0.064 0.000 0.828 152 P CB 0.024 31.625 31.700 -0.164 0.000 0.783 153 A N -0.501 122.534 122.820 0.359 0.000 2.019 153 A HA -0.103 4.217 4.320 0.000 0.000 0.219 153 A C 2.342 179.987 177.584 0.102 0.000 1.164 153 A CA 1.266 53.432 52.037 0.216 0.000 0.644 153 A CB -1.253 17.848 19.000 0.168 0.000 0.805 153 A HN 0.193 nan 8.150 nan 0.000 0.449 154 L N -1.191 120.102 121.223 0.116 0.000 2.286 154 L HA -0.021 4.319 4.340 0.000 0.000 0.203 154 L C 2.776 179.646 176.870 -0.001 0.000 1.068 154 L CA 1.315 56.180 54.840 0.041 0.000 0.811 154 L CB -0.652 41.433 42.059 0.044 0.000 0.989 154 L HN 0.516 nan 8.230 nan 0.000 0.467 155 T N -3.479 111.072 114.554 -0.006 0.000 2.995 155 T HA -0.095 4.255 4.350 0.000 0.000 0.269 155 T C 1.585 176.221 174.700 -0.107 0.000 1.091 155 T CA 0.630 62.691 62.100 -0.064 0.000 1.128 155 T CB -0.034 68.788 68.868 -0.077 0.000 0.891 155 T HN 0.144 nan 8.240 nan 0.000 0.492 156 Q N 0.446 120.202 119.800 -0.073 0.000 2.280 156 Q HA 0.349 4.689 4.340 0.000 0.000 0.201 156 Q C 0.433 176.383 176.000 -0.085 0.000 0.890 156 Q CA -0.247 55.507 55.803 -0.082 0.000 0.947 156 Q CB 0.088 28.803 28.738 -0.038 0.000 1.081 156 Q HN 0.516 nan 8.270 nan 0.000 0.502 157 I N 1.146 121.663 120.570 -0.090 0.000 2.826 157 I HA -0.082 4.088 4.170 0.000 0.000 0.295 157 I C 1.469 177.529 176.117 -0.094 0.000 1.213 157 I CA 1.558 62.819 61.300 -0.065 0.000 1.436 157 I CB -0.273 37.695 38.000 -0.053 0.000 1.348 157 I HN 0.491 nan 8.210 nan 0.000 0.570 158 G N 4.782 113.587 108.800 0.007 0.000 2.179 158 G HA2 -0.196 3.764 3.960 0.000 0.000 0.260 158 G HA3 -0.196 3.764 3.960 0.000 0.000 0.260 158 G C 0.986 176.013 174.900 0.211 0.000 0.977 158 G CA 0.295 45.465 45.100 0.116 0.000 0.641 158 G HN 1.732 nan 8.290 nan 0.000 0.533 159 G N -1.675 107.188 108.800 0.105 0.000 2.160 159 G HA2 0.187 4.147 3.960 0.000 0.000 0.244 159 G HA3 0.187 4.147 3.960 0.000 0.000 0.244 159 G C 0.176 175.212 174.900 0.226 0.000 1.022 159 G CA 1.320 46.499 45.100 0.132 0.000 0.741 159 G HN 2.503 nan 8.290 nan 0.000 0.508 160 Y N -2.441 117.849 120.300 -0.016 0.000 2.677 160 Y HA 0.765 5.315 4.550 0.000 0.000 0.334 160 Y C -0.416 175.471 175.900 -0.022 0.000 1.196 160 Y CA -1.186 56.901 58.100 -0.021 0.000 1.059 160 Y CB 0.807 39.253 38.460 -0.024 0.000 1.315 160 Y HN 1.210 nan 8.280 nan 0.000 0.455 161 S N 0.931 116.646 115.700 0.024 0.000 2.565 161 S HA 0.756 5.226 4.470 0.000 0.000 0.274 161 S C -3.316 171.284 174.600 -0.000 0.000 1.144 161 S CA -1.000 57.150 58.200 -0.084 0.000 0.849 161 S CB 1.414 64.533 63.200 -0.135 0.000 1.103 161 S HN 0.923 nan 8.310 nan 0.000 0.455 162 P HA 0.598 nan 4.420 nan 0.000 0.280 162 P C -0.127 177.190 177.300 0.030 0.000 1.272 162 P CA -0.585 62.487 63.100 -0.047 0.000 0.819 162 P CB 1.088 32.760 31.700 -0.046 0.000 1.122 163 K N -0.116 120.279 120.400 -0.008 0.000 2.116 163 K HA 0.114 4.435 4.320 0.000 0.000 0.203 163 K C 1.028 177.720 176.600 0.153 0.000 1.052 163 K CA 1.025 57.365 56.287 0.087 0.000 0.952 163 K CB -0.262 32.239 32.500 0.000 0.000 0.729 163 K HN 0.528 nan 8.250 nan 0.000 0.446 164 I N -3.066 117.580 120.570 0.127 0.000 3.191 164 I HA 0.417 4.587 4.170 0.000 0.000 0.313 164 I C -1.478 174.726 176.117 0.145 0.000 1.193 164 I CA -0.946 60.454 61.300 0.166 0.000 0.968 164 I CB 1.915 40.021 38.000 0.178 0.000 1.262 164 I HN -0.200 nan 8.210 nan 0.000 0.456 165 K N 2.696 123.190 120.400 0.157 0.000 2.123 165 K HA 0.441 4.761 4.320 0.000 0.000 0.259 165 K C -2.086 174.521 176.600 0.012 0.000 0.960 165 K CA -1.464 54.840 56.287 0.029 0.000 0.872 165 K CB 1.982 34.384 32.500 -0.164 0.000 1.079 165 K HN 0.317 nan 8.250 nan 0.000 0.440 166 P HA -0.233 nan 4.420 nan 0.000 0.216 166 P C 0.836 178.141 177.300 0.007 0.000 1.150 166 P CA 1.300 64.406 63.100 0.009 0.000 0.843 166 P CB 0.205 31.878 31.700 -0.045 0.000 0.787 167 E N -0.812 119.339 120.200 -0.081 0.000 2.516 167 E HA -0.171 4.179 4.350 0.000 0.000 0.199 167 E C 0.430 177.117 176.600 0.145 0.000 1.069 167 E CA 0.997 57.392 56.400 -0.009 0.000 0.876 167 E CB -1.035 28.588 29.700 -0.128 0.000 0.843 167 E HN 0.517 nan 8.360 nan 0.000 0.530 168 H N -0.207 118.967 119.070 0.174 0.000 2.581 168 H HA 0.330 4.886 4.556 0.000 0.000 0.275 168 H C -0.467 174.983 175.328 0.203 0.000 1.126 168 H CA -0.569 55.584 56.048 0.175 0.000 1.097 168 H CB 1.211 31.036 29.762 0.106 0.000 1.626 168 H HN -0.091 nan 8.280 nan 0.000 0.565 169 V N 1.786 121.876 119.914 0.294 0.000 2.628 169 V HA 0.312 4.432 4.120 0.000 0.000 0.306 169 V C -0.316 175.886 176.094 0.179 0.000 1.045 169 V CA -0.853 61.578 62.300 0.219 0.000 0.905 169 V CB 2.495 34.398 31.823 0.133 0.000 0.997 169 V HN -0.053 nan 8.190 nan 0.000 0.436 170 V N 5.701 125.727 119.914 0.186 0.000 2.482 170 V HA 0.449 4.570 4.120 0.000 0.000 0.295 170 V C -0.448 175.760 176.094 0.189 0.000 1.026 170 V CA -0.419 61.969 62.300 0.147 0.000 0.856 170 V CB 1.654 33.589 31.823 0.185 0.000 1.001 170 V HN 0.646 nan 8.190 nan 0.000 0.424 171 L N 5.915 127.222 121.223 0.140 0.000 2.292 171 L HA 0.618 4.958 4.340 0.000 0.000 0.284 171 L C -0.545 176.423 176.870 0.163 0.000 1.065 171 L CA -0.119 54.821 54.840 0.166 0.000 0.806 171 L CB 1.317 43.423 42.059 0.079 0.000 1.175 171 L HN 0.493 nan 8.230 nan 0.000 0.431 172 I N 2.183 122.822 120.570 0.116 0.000 2.533 172 I HA 0.418 4.588 4.170 0.000 0.000 0.290 172 I C 0.706 176.706 176.117 -0.195 0.000 1.056 172 I CA -0.389 60.911 61.300 0.001 0.000 1.057 172 I CB 1.944 39.922 38.000 -0.038 0.000 1.240 172 I HN 0.782 nan 8.210 nan 0.000 0.423 173 G N 4.079 112.779 108.800 -0.166 0.000 2.175 173 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 173 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 173 G C 0.114 174.939 174.900 -0.126 0.000 0.982 173 G CA -0.260 44.710 45.100 -0.216 0.000 0.641 173 G HN 0.442 nan 8.290 nan 0.000 0.527 174 V N 1.410 121.285 119.914 -0.065 0.000 2.599 174 V HA 0.376 4.496 4.120 0.000 0.000 0.300 174 V C 1.471 177.522 176.094 -0.071 0.000 1.034 174 V CA 1.420 63.685 62.300 -0.058 0.000 1.115 174 V CB 1.029 32.840 31.823 -0.021 0.000 0.934 174 V HN 0.719 nan 8.190 nan 0.000 0.485 175 R N 1.728 122.159 120.500 -0.116 0.000 2.504 175 R HA 0.324 4.664 4.340 0.000 0.000 0.396 175 R C 0.018 176.250 176.300 -0.114 0.000 0.896 175 R CA -0.057 55.986 56.100 -0.095 0.000 1.152 175 R CB 0.598 30.846 30.300 -0.088 0.000 1.681 175 R HN 0.523 nan 8.270 nan 0.000 0.537 176 S N 1.352 116.963 115.700 -0.148 0.000 2.511 176 S HA 0.450 4.920 4.470 0.000 0.000 0.233 176 S C -1.303 173.295 174.600 -0.004 0.000 1.104 176 S CA -0.585 57.558 58.200 -0.095 0.000 1.129 176 S CB 0.510 63.610 63.200 -0.166 0.000 1.159 176 S HN 0.279 nan 8.310 nan 0.000 0.451 177 L N 3.462 124.686 121.223 0.001 0.000 2.365 177 L HA 0.606 4.946 4.340 0.000 0.000 0.273 177 L C -0.390 176.484 176.870 0.006 0.000 1.000 177 L CA -1.016 53.828 54.840 0.007 0.000 0.819 177 L CB 1.729 43.777 42.059 -0.018 0.000 1.284 177 L HN 0.503 nan 8.230 nan 0.000 0.418 178 D N 1.841 122.242 120.400 0.002 0.000 2.344 178 D HA 0.034 4.674 4.640 0.000 0.000 0.244 178 D C 0.861 177.152 176.300 -0.014 0.000 1.134 178 D CA -0.350 53.647 54.000 -0.005 0.000 0.930 178 D CB 1.374 42.166 40.800 -0.013 0.000 1.175 178 D HN 0.451 nan 8.370 nan 0.000 0.437 179 E N 1.276 121.470 120.200 -0.011 0.000 2.097 179 E HA -0.151 4.199 4.350 0.000 0.000 0.196 179 E C 1.976 178.569 176.600 -0.012 0.000 1.000 179 E CA 1.131 57.524 56.400 -0.013 0.000 0.804 179 E CB -0.425 29.269 29.700 -0.011 0.000 0.740 179 E HN 0.702 nan 8.360 nan 0.000 0.454 180 G N 1.051 109.843 108.800 -0.013 0.000 2.422 180 G HA2 -0.254 3.706 3.960 0.000 0.000 0.218 180 G HA3 -0.254 3.706 3.960 0.000 0.000 0.218 180 G C 1.434 176.334 174.900 0.000 0.000 1.140 180 G CA 0.586 45.682 45.100 -0.007 0.000 0.775 180 G HN 0.297 nan 8.290 nan 0.000 0.545 181 E N 0.389 120.569 120.200 -0.032 0.000 2.107 181 E HA -0.045 4.305 4.350 0.000 0.000 0.191 181 E C 2.456 179.062 176.600 0.009 0.000 0.982 181 E CA 0.674 57.044 56.400 -0.050 0.000 0.809 181 E CB -0.041 29.602 29.700 -0.095 0.000 0.756 181 E HN 0.369 nan 8.360 nan 0.000 0.459 182 K N 1.151 121.548 120.400 -0.006 0.000 2.097 182 K HA -0.157 4.163 4.320 0.000 0.000 0.206 182 K C 2.189 178.785 176.600 -0.006 0.000 1.049 182 K CA 0.998 57.278 56.287 -0.011 0.000 0.933 182 K CB -0.062 32.425 32.500 -0.023 0.000 0.717 182 K HN -0.044 nan 8.250 nan 0.000 0.442 183 K N 0.673 121.074 120.400 0.003 0.000 2.025 183 K HA -0.163 4.157 4.320 0.000 0.000 0.207 183 K C 2.055 178.646 176.600 -0.015 0.000 1.049 183 K CA 1.171 57.450 56.287 -0.013 0.000 0.933 183 K CB -0.175 32.319 32.500 -0.010 0.000 0.714 183 K HN 0.019 nan 8.250 nan 0.000 0.438 184 F N 1.858 121.720 119.950 -0.146 0.000 2.069 184 F HA -0.196 4.331 4.527 0.000 0.000 0.298 184 F C 1.861 177.540 175.800 -0.202 0.000 1.113 184 F CA 1.585 59.460 58.000 -0.207 0.000 1.214 184 F CB -0.198 38.666 39.000 -0.227 0.000 0.978 184 F HN -0.018 nan 8.300 nan 0.000 0.474 185 I N -0.037 120.622 120.570 0.148 0.000 2.179 185 I HA -0.321 3.849 4.170 0.000 0.000 0.242 185 I C 2.708 178.771 176.117 -0.092 0.000 1.088 185 I CA 1.665 62.985 61.300 0.033 0.000 1.357 185 I CB -0.533 37.479 38.000 0.019 0.000 1.051 185 I HN 0.107 nan 8.210 nan 0.000 0.409 186 R N 0.987 121.436 120.500 -0.084 0.000 2.073 186 R HA -0.191 4.149 4.340 0.000 0.000 0.234 186 R C 2.147 178.367 176.300 -0.134 0.000 1.134 186 R CA 1.763 57.804 56.100 -0.099 0.000 0.952 186 R CB -0.065 30.189 30.300 -0.077 0.000 0.850 186 R HN 0.411 nan 8.270 nan 0.000 0.433 187 E N -0.247 119.847 120.200 -0.177 0.000 2.107 187 E HA -0.108 4.242 4.350 0.000 0.000 0.191 187 E C 1.573 178.007 176.600 -0.277 0.000 0.982 187 E CA 0.679 56.952 56.400 -0.212 0.000 0.809 187 E CB 0.216 29.784 29.700 -0.221 0.000 0.756 187 E HN 0.147 nan 8.360 nan 0.000 0.459 188 K N -0.147 120.009 120.400 -0.408 0.000 2.459 188 K HA 0.050 4.371 4.320 0.000 0.000 0.193 188 K C 1.002 177.466 176.600 -0.228 0.000 1.030 188 K CA 0.688 56.726 56.287 -0.415 0.000 1.026 188 K CB 0.261 32.347 32.500 -0.690 0.000 0.809 188 K HN 0.247 nan 8.250 nan 0.000 0.504 189 G N 2.414 111.107 108.800 -0.178 0.000 2.272 189 G HA2 -0.263 3.697 3.960 0.000 0.000 0.280 189 G HA3 -0.263 3.697 3.960 0.000 0.000 0.280 189 G C -0.006 174.838 174.900 -0.093 0.000 1.067 189 G CA -0.045 44.986 45.100 -0.115 0.000 0.902 189 G HN 0.300 nan 8.290 nan 0.000 0.500 190 I N 0.012 120.524 120.570 -0.098 0.000 2.441 190 I HA 0.186 4.356 4.170 0.000 0.000 0.287 190 I C 1.060 177.111 176.117 -0.110 0.000 1.049 190 I CA -0.386 60.874 61.300 -0.067 0.000 1.381 190 I CB 1.083 39.063 38.000 -0.032 0.000 1.409 190 I HN 0.111 nan 8.210 nan 0.000 0.523 191 K N 7.429 127.742 120.400 -0.146 0.000 2.416 191 K HA 0.363 4.683 4.320 0.000 0.000 0.283 191 K C -0.843 175.614 176.600 -0.238 0.000 1.037 191 K CA 0.013 56.132 56.287 -0.280 0.000 0.995 191 K CB 0.578 32.795 32.500 -0.472 0.000 0.938 191 K HN 0.566 nan 8.250 nan 0.000 0.475 192 I N 4.347 124.717 120.570 -0.334 0.000 2.569 192 I HA 0.254 4.424 4.170 0.000 0.000 0.290 192 I C -1.801 174.086 176.117 -0.383 0.000 1.088 192 I CA -0.938 60.218 61.300 -0.240 0.000 1.047 192 I CB 1.206 39.130 38.000 -0.127 0.000 1.237 192 I HN 0.624 nan 8.210 nan 0.000 0.421 193 Y N 5.992 126.266 120.300 -0.044 0.000 2.575 193 Y HA 0.320 4.870 4.550 0.000 0.000 0.326 193 Y C 0.901 176.775 175.900 -0.042 0.000 0.979 193 Y CA -0.567 57.509 58.100 -0.040 0.000 1.286 193 Y CB 1.382 39.814 38.460 -0.047 0.000 1.093 193 Y HN 0.599 nan 8.280 nan 0.000 0.501 194 T N -1.354 113.246 114.554 0.076 0.000 2.732 194 T HA 0.078 4.428 4.350 0.000 0.000 0.287 194 T C 1.482 176.214 174.700 0.053 0.000 0.993 194 T CA -0.747 61.379 62.100 0.043 0.000 0.966 194 T CB 0.668 69.556 68.868 0.033 0.000 1.047 194 T HN 0.464 nan 8.240 nan 0.000 0.527 195 M N 0.015 119.628 119.600 0.023 0.000 2.358 195 M HA -0.047 4.433 4.480 0.000 0.000 0.264 195 M C 2.009 178.331 176.300 0.036 0.000 1.064 195 M CA 1.533 56.839 55.300 0.010 0.000 1.093 195 M CB -1.973 30.623 32.600 -0.006 0.000 1.401 195 M HN 0.959 nan 8.290 nan 0.000 0.440 196 H N 0.664 119.731 119.070 -0.005 0.000 2.321 196 H HA -0.140 4.416 4.556 0.000 0.000 0.300 196 H C 1.702 177.041 175.328 0.018 0.000 1.087 196 H CA 2.351 58.400 56.048 0.001 0.000 1.319 196 H CB 0.169 29.927 29.762 -0.006 0.000 1.379 196 H HN 0.285 nan 8.280 nan 0.000 0.501 197 E N -0.394 119.811 120.200 0.010 0.000 2.150 197 E HA -0.074 4.276 4.350 0.000 0.000 0.193 197 E C 2.471 179.063 176.600 -0.013 0.000 0.985 197 E CA 1.034 57.443 56.400 0.016 0.000 0.814 197 E CB -0.105 29.730 29.700 0.225 0.000 0.752 197 E HN 0.311 nan 8.360 nan 0.000 0.466 198 V N 1.444 121.352 119.914 -0.009 0.000 2.307 198 V HA -0.239 3.881 4.120 0.000 0.000 0.245 198 V C 1.587 177.641 176.094 -0.066 0.000 1.045 198 V CA 1.927 64.201 62.300 -0.044 0.000 1.024 198 V CB -0.407 31.388 31.823 -0.047 0.000 0.651 198 V HN 0.232 nan 8.190 nan 0.000 0.449 199 D N -0.449 119.901 120.400 -0.084 0.000 2.144 199 D HA -0.148 4.492 4.640 0.000 0.000 0.200 199 D C 2.336 178.562 176.300 -0.123 0.000 0.978 199 D CA 1.252 55.197 54.000 -0.091 0.000 0.833 199 D CB -0.113 40.635 40.800 -0.086 0.000 0.961 199 D HN 0.318 nan 8.370 nan 0.000 0.470 200 R N 0.004 120.380 120.500 -0.206 0.000 2.075 200 R HA 0.070 4.410 4.340 0.000 0.000 0.226 200 R C 2.284 178.523 176.300 -0.102 0.000 1.114 200 R CA 0.556 56.536 56.100 -0.200 0.000 0.972 200 R CB 0.063 30.144 30.300 -0.364 0.000 0.869 200 R HN 0.143 nan 8.270 nan 0.000 0.437 201 L N -0.758 120.419 121.223 -0.077 0.000 2.354 201 L HA 0.310 4.650 4.340 0.000 0.000 0.212 201 L C 0.721 177.564 176.870 -0.046 0.000 1.091 201 L CA 0.292 55.108 54.840 -0.040 0.000 0.828 201 L CB 0.109 42.162 42.059 -0.010 0.000 0.973 201 L HN 0.426 nan 8.230 nan 0.000 0.461 202 G N 0.036 108.803 108.800 -0.055 0.000 2.719 202 G HA2 -0.253 3.707 3.960 0.000 0.000 0.686 202 G HA3 -0.253 3.707 3.960 0.000 0.000 0.686 202 G C -0.050 174.811 174.900 -0.065 0.000 1.201 202 G CA -0.096 44.975 45.100 -0.049 0.000 0.768 202 G HN -0.018 nan 8.290 nan 0.000 0.629 203 M N 1.377 120.945 119.600 -0.054 0.000 2.149 203 M HA -0.022 4.458 4.480 0.000 0.000 0.261 203 M C 2.610 178.868 176.300 -0.070 0.000 1.064 203 M CA 3.298 58.560 55.300 -0.062 0.000 1.102 203 M CB -0.888 31.696 32.600 -0.026 0.000 1.369 203 M HN 0.799 nan 8.290 nan 0.000 0.408 204 T N -0.138 114.387 114.554 -0.049 0.000 2.652 204 T HA -0.210 4.141 4.350 0.000 0.000 0.267 204 T C 1.898 176.562 174.700 -0.060 0.000 1.039 204 T CA 1.911 63.986 62.100 -0.043 0.000 1.153 204 T CB -0.367 68.485 68.868 -0.027 0.000 0.863 204 T HN 0.475 nan 8.240 nan 0.000 0.428 205 R N 0.511 120.972 120.500 -0.065 0.000 2.092 205 R HA -0.049 4.291 4.340 0.000 0.000 0.231 205 R C 2.349 178.563 176.300 -0.144 0.000 1.119 205 R CA 0.991 57.049 56.100 -0.070 0.000 0.970 205 R CB -0.464 29.811 30.300 -0.043 0.000 0.864 205 R HN 0.226 nan 8.270 nan 0.000 0.440 206 V N 1.082 120.853 119.914 -0.239 0.000 2.343 206 V HA -0.288 3.832 4.120 0.000 0.000 0.247 206 V C 2.449 178.291 176.094 -0.421 0.000 1.051 206 V CA 1.597 63.572 62.300 -0.541 0.000 1.036 206 V CB -0.336 31.160 31.823 -0.545 0.000 0.654 206 V HN 0.363 nan 8.190 nan 0.000 0.451 207 M N -0.632 118.841 119.600 -0.211 0.000 2.132 207 M HA -0.125 4.355 4.480 0.000 0.000 0.263 207 M C 2.144 178.405 176.300 -0.066 0.000 1.065 207 M CA 1.477 56.710 55.300 -0.112 0.000 1.122 207 M CB -1.257 31.308 32.600 -0.058 0.000 1.365 207 M HN 0.436 nan 8.290 nan 0.000 0.411 208 E N 0.146 120.312 120.200 -0.057 0.000 2.058 208 E HA -0.215 4.136 4.350 0.000 0.000 0.194 208 E C 1.974 178.581 176.600 0.012 0.000 0.997 208 E CA 1.381 57.772 56.400 -0.015 0.000 0.801 208 E CB -0.120 29.574 29.700 -0.011 0.000 0.746 208 E HN 0.592 nan 8.360 nan 0.000 0.450 209 E N -0.002 120.194 120.200 -0.006 0.000 2.077 209 E HA -0.142 4.208 4.350 0.000 0.000 0.193 209 E C 2.193 178.872 176.600 0.131 0.000 0.989 209 E CA 1.379 57.822 56.400 0.071 0.000 0.800 209 E CB -0.072 29.686 29.700 0.097 0.000 0.746 209 E HN 0.166 nan 8.360 nan 0.000 0.452 210 T N 1.475 116.061 114.554 0.053 0.000 2.708 210 T HA -0.133 4.217 4.350 0.000 0.000 0.266 210 T C 2.003 176.805 174.700 0.170 0.000 1.037 210 T CA 0.972 63.152 62.100 0.134 0.000 1.146 210 T CB -0.204 68.692 68.868 0.047 0.000 0.865 210 T HN 0.100 nan 8.240 nan 0.000 0.435 211 I N 1.296 121.924 120.570 0.095 0.000 2.179 211 I HA -0.203 3.967 4.170 0.000 0.000 0.242 211 I C 2.936 179.113 176.117 0.100 0.000 1.088 211 I CA 1.250 62.600 61.300 0.084 0.000 1.357 211 I CB -0.523 37.503 38.000 0.044 0.000 1.051 211 I HN 0.195 nan 8.210 nan 0.000 0.409 212 A N 0.116 122.999 122.820 0.105 0.000 1.902 212 A HA -0.291 4.029 4.320 0.000 0.000 0.217 212 A C 2.312 179.972 177.584 0.125 0.000 1.181 212 A CA 1.658 53.755 52.037 0.099 0.000 0.623 212 A CB -1.107 17.950 19.000 0.095 0.000 0.818 212 A HN 0.539 nan 8.150 nan 0.000 0.443 213 Y N 0.417 120.758 120.300 0.068 0.000 2.128 213 Y HA -0.183 4.367 4.550 0.000 0.000 0.284 213 Y C 1.967 177.915 175.900 0.080 0.000 1.154 213 Y CA 2.076 60.225 58.100 0.083 0.000 1.149 213 Y CB -0.234 38.292 38.460 0.111 0.000 0.976 213 Y HN 0.217 nan 8.280 nan 0.000 0.505 214 L N 0.098 121.410 121.223 0.148 0.000 2.095 214 L HA -0.160 4.180 4.340 0.000 0.000 0.204 214 L C 2.583 179.439 176.870 -0.023 0.000 1.080 214 L CA 1.489 56.358 54.840 0.049 0.000 0.759 214 L CB -0.586 41.560 42.059 0.146 0.000 0.914 214 L HN 0.109 nan 8.230 nan 0.000 0.439 215 K N 0.641 121.050 120.400 0.015 0.000 2.152 215 K HA -0.267 4.053 4.320 0.000 0.000 0.206 215 K C 1.900 178.486 176.600 -0.022 0.000 1.048 215 K CA 1.643 57.933 56.287 0.005 0.000 0.933 215 K CB 0.035 32.550 32.500 0.025 0.000 0.721 215 K HN 0.270 nan 8.250 nan 0.000 0.447 216 E N 0.290 120.463 120.200 -0.046 0.000 2.482 216 E HA -0.117 4.233 4.350 0.000 0.000 0.196 216 E C 1.071 177.617 176.600 -0.091 0.000 1.047 216 E CA 0.450 56.813 56.400 -0.061 0.000 0.869 216 E CB 0.269 29.930 29.700 -0.066 0.000 0.836 216 E HN 0.347 nan 8.360 nan 0.000 0.520 217 R N -0.716 119.708 120.500 -0.126 0.000 2.496 217 R HA 0.104 4.444 4.340 0.000 0.000 0.369 217 R C -0.280 175.888 176.300 -0.219 0.000 0.896 217 R CA 0.132 56.154 56.100 -0.129 0.000 1.147 217 R CB 0.235 30.466 30.300 -0.115 0.000 1.697 217 R HN 0.013 nan 8.270 nan 0.000 0.518 218 T N -1.242 113.198 114.554 -0.190 0.000 2.924 218 T HA 0.309 4.659 4.350 0.000 0.000 0.291 218 T C 0.002 174.659 174.700 -0.072 0.000 1.045 218 T CA -0.485 61.485 62.100 -0.218 0.000 1.015 218 T CB 2.086 70.831 68.868 -0.205 0.000 1.103 218 T HN 0.122 nan 8.240 nan 0.000 0.496 219 D N -0.797 119.598 120.400 -0.009 0.000 2.395 219 D HA 0.333 4.973 4.640 0.000 0.000 0.213 219 D C 0.679 177.097 176.300 0.197 0.000 1.110 219 D CA -0.262 53.799 54.000 0.101 0.000 0.835 219 D CB 0.128 41.009 40.800 0.134 0.000 0.965 219 D HN 0.997 nan 8.370 nan 0.000 0.505 220 G N -0.738 108.077 108.800 0.025 0.000 2.616 220 G HA2 0.465 4.426 3.960 0.000 0.000 0.294 220 G HA3 0.465 4.426 3.960 0.000 0.000 0.294 220 G C -1.975 172.792 174.900 -0.222 0.000 1.489 220 G CA -0.637 44.360 45.100 -0.172 0.000 0.836 220 G HN 0.028 nan 8.290 nan 0.000 0.527 221 V N 1.257 121.079 119.914 -0.153 0.000 2.577 221 V HA 0.501 4.621 4.120 0.000 0.000 0.303 221 V C -0.776 175.299 176.094 -0.032 0.000 1.042 221 V CA -0.855 61.408 62.300 -0.062 0.000 0.872 221 V CB 1.716 33.541 31.823 0.002 0.000 0.998 221 V HN 0.996 nan 8.190 nan 0.000 0.423 222 H N 4.541 123.557 119.070 -0.091 0.000 2.488 222 H HA 0.640 5.197 4.556 0.000 0.000 0.322 222 H C -0.876 174.441 175.328 -0.018 0.000 1.078 222 H CA -0.590 55.416 56.048 -0.070 0.000 1.260 222 H CB 1.511 31.241 29.762 -0.053 0.000 1.425 222 H HN 0.566 nan 8.280 nan 0.000 0.471 223 L N 4.608 125.499 121.223 -0.554 0.000 2.260 223 L HA 0.359 4.699 4.340 0.000 0.000 0.289 223 L C -0.470 175.918 176.870 -0.804 0.000 1.057 223 L CA 0.215 54.756 54.840 -0.499 0.000 0.811 223 L CB 1.049 42.904 42.059 -0.341 0.000 1.184 223 L HN 0.614 nan 8.230 nan 0.000 0.429 224 S N 6.209 121.555 115.700 -0.591 0.000 2.528 224 S HA 0.471 4.941 4.470 0.000 0.000 0.303 224 S C -0.752 173.487 174.600 -0.600 0.000 1.123 224 S CA -0.588 57.260 58.200 -0.586 0.000 1.138 224 S CB -0.017 62.856 63.200 -0.544 0.000 0.984 224 S HN 0.668 nan 8.310 nan 0.000 0.474 225 L N 4.703 125.508 121.223 -0.697 0.000 2.265 225 L HA 0.552 4.892 4.340 0.000 0.000 0.289 225 L C -0.621 175.925 176.870 -0.540 0.000 1.033 225 L CA -0.436 54.032 54.840 -0.620 0.000 0.814 225 L CB 0.921 42.418 42.059 -0.937 0.000 1.203 225 L HN 0.470 nan 8.230 nan 0.000 0.423 226 D N 4.466 124.652 120.400 -0.356 0.000 2.232 226 D HA 0.110 4.750 4.640 0.000 0.000 0.242 226 D C 1.002 177.262 176.300 -0.067 0.000 1.093 226 D CA -0.460 53.369 54.000 -0.285 0.000 0.845 226 D CB 1.682 42.382 40.800 -0.168 0.000 1.124 226 D HN 0.467 nan 8.370 nan 0.000 0.467 227 L N 3.264 124.465 121.223 -0.037 0.000 2.353 227 L HA -0.161 4.179 4.340 0.000 0.000 0.220 227 L C 1.608 178.519 176.870 0.068 0.000 1.133 227 L CA 1.302 56.167 54.840 0.042 0.000 0.798 227 L CB -0.959 41.132 42.059 0.052 0.000 0.922 227 L HN 0.577 nan 8.230 nan 0.000 0.445 228 D N -1.162 119.279 120.400 0.069 0.000 2.371 228 D HA -0.106 4.534 4.640 0.000 0.000 0.221 228 D C 1.957 178.295 176.300 0.063 0.000 0.986 228 D CA 0.917 54.972 54.000 0.092 0.000 0.899 228 D CB -0.410 40.484 40.800 0.156 0.000 0.902 228 D HN 0.197 nan 8.370 nan 0.000 0.530 229 G N -0.159 108.679 108.800 0.062 0.000 2.443 229 G HA2 -0.006 3.954 3.960 0.000 0.000 0.219 229 G HA3 -0.006 3.954 3.960 0.000 0.000 0.219 229 G C 0.607 175.512 174.900 0.008 0.000 1.131 229 G CA 0.173 45.271 45.100 -0.004 0.000 0.775 229 G HN 0.237 nan 8.290 nan 0.000 0.547 230 L N 0.299 121.575 121.223 0.089 0.000 2.439 230 L HA 0.328 4.668 4.340 0.000 0.000 0.261 230 L C 0.186 177.091 176.870 0.059 0.000 1.153 230 L CA -0.559 54.336 54.840 0.092 0.000 0.808 230 L CB 1.177 43.313 42.059 0.128 0.000 1.126 230 L HN 0.015 nan 8.230 nan 0.000 0.460 231 D N 1.637 122.070 120.400 0.056 0.000 2.455 231 D HA 0.035 4.675 4.640 0.000 0.000 0.241 231 D C -1.704 174.626 176.300 0.050 0.000 1.138 231 D CA -0.789 53.236 54.000 0.043 0.000 0.877 231 D CB 1.052 41.877 40.800 0.042 0.000 1.187 231 D HN 0.274 nan 8.370 nan 0.000 0.451 232 P HA -0.167 nan 4.420 nan 0.000 0.220 232 P C 0.964 178.288 177.300 0.039 0.000 1.144 232 P CA 1.077 64.203 63.100 0.044 0.000 0.800 232 P CB 0.035 31.758 31.700 0.039 0.000 0.772 233 S N -1.896 113.826 115.700 0.036 0.000 2.428 233 S HA -0.098 4.372 4.470 0.000 0.000 0.230 233 S C 1.549 176.168 174.600 0.032 0.000 1.014 233 S CA 1.043 59.260 58.200 0.029 0.000 0.957 233 S CB -0.745 62.470 63.200 0.025 0.000 0.784 233 S HN 0.120 nan 8.310 nan 0.000 0.499 234 D N 1.644 122.076 120.400 0.053 0.000 2.324 234 D HA 0.300 4.940 4.640 0.000 0.000 0.212 234 D C 0.581 176.928 176.300 0.079 0.000 0.984 234 D CA 0.873 54.916 54.000 0.072 0.000 0.885 234 D CB 0.357 41.238 40.800 0.135 0.000 0.996 234 D HN 0.523 nan 8.370 nan 0.000 0.505 235 A N 1.862 124.727 122.820 0.075 0.000 3.082 235 A HA 0.333 4.653 4.320 0.000 0.000 0.328 235 A C -1.948 175.671 177.584 0.057 0.000 1.089 235 A CA -0.940 51.140 52.037 0.072 0.000 0.802 235 A CB 1.116 20.167 19.000 0.086 0.000 1.138 235 A HN -0.150 nan 8.150 nan 0.000 0.474 236 P HA -0.057 nan 4.420 nan 0.000 0.223 236 P C 1.082 178.408 177.300 0.042 0.000 1.151 236 P CA 1.204 64.328 63.100 0.041 0.000 0.787 236 P CB 0.132 31.850 31.700 0.031 0.000 0.788 237 G N 1.249 110.075 108.800 0.042 0.000 3.284 237 G HA2 0.364 4.324 3.960 0.000 0.000 0.251 237 G HA3 0.364 4.324 3.960 0.000 0.000 0.251 237 G C 0.174 175.101 174.900 0.045 0.000 0.913 237 G CA -0.110 45.014 45.100 0.040 0.000 1.947 237 G HN 0.276 nan 8.290 nan 0.000 0.635 238 V N -2.524 117.422 119.914 0.053 0.000 2.962 238 V HA 0.871 4.991 4.120 0.000 0.000 0.313 238 V C 0.994 177.130 176.094 0.070 0.000 1.099 238 V CA -0.209 62.130 62.300 0.065 0.000 0.971 238 V CB 1.576 33.446 31.823 0.079 0.000 1.028 238 V HN 0.162 nan 8.190 nan 0.000 0.430 239 G N 1.167 110.015 108.800 0.081 0.000 2.464 239 G HA2 0.150 4.110 3.960 0.000 0.000 0.217 239 G HA3 0.150 4.110 3.960 0.000 0.000 0.217 239 G C 0.692 175.651 174.900 0.098 0.000 1.138 239 G CA 1.010 46.156 45.100 0.077 0.000 0.793 239 G HN 1.311 nan 8.290 nan 0.000 0.539 240 T N 0.208 114.840 114.554 0.130 0.000 3.427 240 T HA 0.517 4.867 4.350 0.000 0.000 0.306 240 T C -2.860 171.965 174.700 0.207 0.000 1.733 240 T CA -1.825 60.367 62.100 0.153 0.000 1.599 240 T CB 2.038 70.960 68.868 0.089 0.000 0.964 240 T HN 0.016 nan 8.240 nan 0.000 0.701 241 P HA 0.458 nan 4.420 nan 0.000 0.275 241 P C -0.770 176.585 177.300 0.093 0.000 1.228 241 P CA -0.436 62.729 63.100 0.108 0.000 0.786 241 P CB 1.581 33.325 31.700 0.074 0.000 0.927 242 V N 4.157 124.101 119.914 0.049 0.000 2.569 242 V HA 0.251 4.371 4.120 0.000 0.000 0.301 242 V C 0.785 176.878 176.094 -0.002 0.000 1.044 242 V CA -0.935 61.370 62.300 0.009 0.000 0.874 242 V CB 1.443 33.224 31.823 -0.069 0.000 1.002 242 V HN 0.542 nan 8.190 nan 0.000 0.424 243 I N 1.509 122.083 120.570 0.006 0.000 3.246 243 I HA 0.627 4.797 4.170 0.000 0.000 0.280 243 I C 1.128 177.242 176.117 -0.004 0.000 1.239 243 I CA 0.773 62.077 61.300 0.006 0.000 1.336 243 I CB 0.327 38.333 38.000 0.011 0.000 1.383 243 I HN 0.981 nan 8.210 nan 0.000 0.617 244 G N 2.457 111.258 108.800 0.002 0.000 2.256 244 G HA2 -0.076 3.884 3.960 0.000 0.000 0.272 244 G HA3 -0.076 3.884 3.960 0.000 0.000 0.272 244 G C 0.157 175.051 174.900 -0.011 0.000 1.076 244 G CA 0.061 45.160 45.100 -0.002 0.000 0.882 244 G HN 1.389 nan 8.290 nan 0.000 0.497 245 G N -1.305 107.491 108.800 -0.006 0.000 2.568 245 G HA2 0.723 4.683 3.960 0.000 0.000 0.293 245 G HA3 0.723 4.683 3.960 0.000 0.000 0.293 245 G C 0.429 175.325 174.900 -0.005 0.000 1.347 245 G CA -1.212 43.878 45.100 -0.017 0.000 1.039 245 G HN 0.684 nan 8.290 nan 0.000 0.523 246 L N 0.761 121.974 121.223 -0.016 0.000 2.456 246 L HA 0.262 4.602 4.340 0.000 0.000 0.272 246 L C 1.511 178.417 176.870 0.062 0.000 1.189 246 L CA -0.507 54.337 54.840 0.007 0.000 0.846 246 L CB 0.688 42.737 42.059 -0.017 0.000 1.111 246 L HN 0.707 nan 8.230 nan 0.000 0.475 247 T N -1.451 113.147 114.554 0.073 0.000 2.788 247 T HA 0.063 4.413 4.350 0.000 0.000 0.280 247 T C 0.907 175.702 174.700 0.158 0.000 0.984 247 T CA -0.258 61.911 62.100 0.115 0.000 0.972 247 T CB 0.608 69.538 68.868 0.103 0.000 1.039 247 T HN 0.498 nan 8.240 nan 0.000 0.530 248 Y N 1.191 121.535 120.300 0.073 0.000 2.128 248 Y HA -0.067 4.483 4.550 0.000 0.000 0.284 248 Y C 2.809 178.803 175.900 0.157 0.000 1.154 248 Y CA 1.569 59.732 58.100 0.105 0.000 1.149 248 Y CB -0.248 38.280 38.460 0.114 0.000 0.976 248 Y HN 0.620 nan 8.280 nan 0.000 0.505 249 R N 0.044 120.647 120.500 0.172 0.000 2.075 249 R HA -0.140 4.200 4.340 0.000 0.000 0.232 249 R C 2.213 178.539 176.300 0.043 0.000 1.126 249 R CA 1.736 57.891 56.100 0.092 0.000 0.963 249 R CB -0.298 30.069 30.300 0.112 0.000 0.858 249 R HN 0.461 nan 8.270 nan 0.000 0.435 250 E N 0.065 120.295 120.200 0.050 0.000 2.110 250 E HA -0.150 4.200 4.350 0.000 0.000 0.193 250 E C 1.998 178.623 176.600 0.041 0.000 0.988 250 E CA 1.435 57.860 56.400 0.043 0.000 0.804 250 E CB 0.039 29.769 29.700 0.049 0.000 0.745 250 E HN 0.206 nan 8.360 nan 0.000 0.458 251 S N -0.115 115.593 115.700 0.014 0.000 2.368 251 S HA -0.129 4.341 4.470 0.000 0.000 0.224 251 S C 1.742 176.186 174.600 -0.261 0.000 1.029 251 S CA 0.692 58.843 58.200 -0.082 0.000 0.988 251 S CB -0.216 62.904 63.200 -0.133 0.000 0.838 251 S HN 0.351 nan 8.310 nan 0.000 0.462 252 H N 0.498 119.435 119.070 -0.222 0.000 2.389 252 H HA 0.053 4.609 4.556 0.000 0.000 0.299 252 H C 2.210 177.457 175.328 -0.136 0.000 1.081 252 H CA 1.175 57.088 56.048 -0.225 0.000 1.345 252 H CB -0.498 29.090 29.762 -0.289 0.000 1.393 252 H HN 0.238 nan 8.280 nan 0.000 0.520 253 L N 1.044 122.277 121.223 0.017 0.000 2.046 253 L HA -0.103 4.238 4.340 0.000 0.000 0.208 253 L C 2.559 179.415 176.870 -0.023 0.000 1.077 253 L CA 1.869 56.710 54.840 0.001 0.000 0.747 253 L CB -0.834 41.228 42.059 0.006 0.000 0.896 253 L HN 0.153 nan 8.230 nan 0.000 0.432 254 A N -0.672 122.128 122.820 -0.033 0.000 1.883 254 A HA -0.232 4.088 4.320 0.000 0.000 0.217 254 A C 2.210 179.734 177.584 -0.099 0.000 1.186 254 A CA 2.286 54.297 52.037 -0.042 0.000 0.624 254 A CB -0.569 18.436 19.000 0.007 0.000 0.822 254 A HN 0.496 nan 8.150 nan 0.000 0.444 255 M N -0.414 119.094 119.600 -0.153 0.000 2.117 255 M HA -0.128 4.352 4.480 0.000 0.000 0.262 255 M C 1.898 178.137 176.300 -0.102 0.000 1.065 255 M CA 1.496 56.698 55.300 -0.163 0.000 1.114 255 M CB -1.580 30.905 32.600 -0.192 0.000 1.361 255 M HN 0.543 nan 8.290 nan 0.000 0.408 256 E N -0.145 120.021 120.200 -0.057 0.000 2.077 256 E HA -0.137 4.213 4.350 0.000 0.000 0.193 256 E C 2.073 178.655 176.600 -0.030 0.000 0.989 256 E CA 1.148 57.529 56.400 -0.031 0.000 0.800 256 E CB -0.143 29.550 29.700 -0.011 0.000 0.746 256 E HN 0.475 nan 8.360 nan 0.000 0.452 257 M N 0.317 119.898 119.600 -0.031 0.000 2.229 257 M HA -0.116 4.364 4.480 0.000 0.000 0.264 257 M C 2.179 178.464 176.300 -0.025 0.000 1.063 257 M CA 1.067 56.353 55.300 -0.023 0.000 1.114 257 M CB -0.044 32.544 32.600 -0.021 0.000 1.387 257 M HN 0.136 nan 8.290 nan 0.000 0.420 258 L N -0.435 120.761 121.223 -0.044 0.000 2.072 258 L HA -0.118 4.222 4.340 0.000 0.000 0.205 258 L C 2.861 179.706 176.870 -0.042 0.000 1.079 258 L CA 1.022 55.834 54.840 -0.046 0.000 0.752 258 L CB -0.845 41.165 42.059 -0.082 0.000 0.906 258 L HN 0.274 nan 8.230 nan 0.000 0.436 259 A N 0.041 122.825 122.820 -0.059 0.000 1.883 259 A HA -0.300 4.020 4.320 0.000 0.000 0.217 259 A C 2.241 179.822 177.584 -0.004 0.000 1.186 259 A CA 2.112 54.124 52.037 -0.042 0.000 0.624 259 A CB -0.658 18.316 19.000 -0.044 0.000 0.822 259 A HN 0.488 nan 8.150 nan 0.000 0.444 260 E N -0.235 119.962 120.200 -0.004 0.000 2.085 260 E HA -0.174 4.177 4.350 0.000 0.000 0.194 260 E C 2.048 178.656 176.600 0.014 0.000 0.994 260 E CA 1.195 57.599 56.400 0.007 0.000 0.801 260 E CB -0.269 29.433 29.700 0.002 0.000 0.743 260 E HN 0.547 nan 8.360 nan 0.000 0.453 261 A N 0.262 123.089 122.820 0.012 0.000 2.067 261 A HA -0.145 4.175 4.320 0.000 0.000 0.219 261 A C 0.925 178.528 177.584 0.032 0.000 1.158 261 A CA 1.120 53.170 52.037 0.021 0.000 0.661 261 A CB -0.209 18.802 19.000 0.019 0.000 0.801 261 A HN 0.463 nan 8.150 nan 0.000 0.452 262 Q N -1.763 118.058 119.800 0.035 0.000 2.468 262 Q HA -0.218 4.122 4.340 0.000 0.000 0.289 262 Q C 0.631 176.673 176.000 0.071 0.000 1.299 262 Q CA 0.912 56.749 55.803 0.058 0.000 0.838 262 Q CB -1.960 26.815 28.738 0.062 0.000 1.195 262 Q HN 0.991 nan 8.270 nan 0.000 0.456 263 I N -4.570 116.035 120.570 0.059 0.000 4.035 263 I HA 0.141 4.311 4.170 0.000 0.000 0.321 263 I C 0.555 176.715 176.117 0.072 0.000 1.289 263 I CA -0.439 60.898 61.300 0.061 0.000 1.236 263 I CB 0.358 38.384 38.000 0.043 0.000 1.076 263 I HN -0.024 nan 8.210 nan 0.000 0.418 264 I N 3.937 124.559 120.570 0.088 0.000 2.436 264 I HA 0.054 4.224 4.170 0.000 0.000 0.289 264 I C 1.288 177.574 176.117 0.282 0.000 1.083 264 I CA 0.384 61.761 61.300 0.129 0.000 1.372 264 I CB 0.687 38.740 38.000 0.089 0.000 1.408 264 I HN 0.311 nan 8.210 nan 0.000 0.516 265 T N 0.688 115.330 114.554 0.146 0.000 3.054 265 T HA 0.229 4.579 4.350 0.000 0.000 0.255 265 T C 0.469 174.922 174.700 -0.411 0.000 1.035 265 T CA -0.103 62.046 62.100 0.082 0.000 0.941 265 T CB 0.095 68.996 68.868 0.055 0.000 1.026 265 T HN 0.620 nan 8.240 nan 0.000 0.533 266 S N -0.291 115.118 115.700 -0.484 0.000 2.565 266 S HA 0.803 5.273 4.470 0.000 0.000 0.274 266 S C -1.364 173.184 174.600 -0.086 0.000 1.144 266 S CA -0.627 57.113 58.200 -0.767 0.000 0.849 266 S CB 1.433 64.499 63.200 -0.224 0.000 1.103 266 S HN 1.027 nan 8.310 nan 0.000 0.455 267 A N 0.971 123.866 122.820 0.125 0.000 2.612 267 A HA 0.907 5.227 4.320 0.000 0.000 0.293 267 A C -1.439 176.285 177.584 0.233 0.000 1.075 267 A CA -0.659 51.471 52.037 0.156 0.000 0.680 267 A CB 1.622 20.863 19.000 0.402 0.000 1.279 267 A HN 1.299 nan 8.150 nan 0.000 0.411 268 E N 0.302 120.495 120.200 -0.011 0.000 2.321 268 E HA 0.665 5.015 4.350 0.000 0.000 0.278 268 E C -2.035 174.426 176.600 -0.232 0.000 0.902 268 E CA -0.596 55.841 56.400 0.061 0.000 0.758 268 E CB 1.637 31.390 29.700 0.087 0.000 1.213 268 E HN 0.315 nan 8.360 nan 0.000 0.426 269 F N 1.884 121.784 119.950 -0.083 0.000 2.427 269 F HA 0.439 4.966 4.527 0.000 0.000 0.348 269 F C 0.072 175.789 175.800 -0.137 0.000 1.125 269 F CA -0.648 57.275 58.000 -0.129 0.000 0.989 269 F CB 2.025 40.973 39.000 -0.087 0.000 1.165 269 F HN 0.487 nan 8.300 nan 0.000 0.442 270 V N -0.496 119.329 119.914 -0.149 0.000 3.155 270 V HA 0.664 4.784 4.120 0.000 0.000 0.313 270 V C 0.000 176.026 176.094 -0.114 0.000 1.162 270 V CA -1.011 61.194 62.300 -0.157 0.000 1.048 270 V CB 1.987 33.609 31.823 -0.334 0.000 1.092 270 V HN 0.746 nan 8.190 nan 0.000 0.447 271 E N -1.302 118.865 120.200 -0.056 0.000 3.496 271 E HA -0.156 4.194 4.350 0.000 0.000 0.300 271 E C 0.067 176.678 176.600 0.019 0.000 0.877 271 E CA 0.928 57.329 56.400 0.002 0.000 1.050 271 E CB -1.706 28.001 29.700 0.012 0.000 1.532 271 E HN 0.742 nan 8.360 nan 0.000 0.447 272 V N 2.129 122.052 119.914 0.015 0.000 2.479 272 V HA 0.103 4.223 4.120 0.000 0.000 0.281 272 V C 0.726 176.831 176.094 0.018 0.000 1.031 272 V CA 0.197 62.511 62.300 0.023 0.000 1.038 272 V CB 0.943 32.778 31.823 0.020 0.000 0.981 272 V HN 0.153 nan 8.190 nan 0.000 0.478 273 N N 7.157 125.871 118.700 0.024 0.000 2.573 273 N HA 0.379 5.119 4.740 0.000 0.000 0.262 273 N C -2.017 173.507 175.510 0.023 0.000 1.029 273 N CA -2.089 50.974 53.050 0.021 0.000 0.882 273 N CB 2.428 40.930 38.487 0.024 0.000 1.204 273 N HN 0.157 nan 8.380 nan 0.000 0.519 274 P HA -0.036 nan 4.420 nan 0.000 0.217 274 P C 1.280 178.596 177.300 0.027 0.000 1.148 274 P CA 1.008 64.124 63.100 0.027 0.000 0.828 274 P CB 0.450 32.168 31.700 0.030 0.000 0.783 275 I N -1.768 118.816 120.570 0.023 0.000 3.001 275 I HA -0.096 4.074 4.170 0.000 0.000 0.268 275 I C 1.493 177.622 176.117 0.020 0.000 1.267 275 I CA 1.019 62.331 61.300 0.020 0.000 1.472 275 I CB -0.191 37.819 38.000 0.017 0.000 1.089 275 I HN -0.055 nan 8.210 nan 0.000 0.468 276 L N -0.770 120.467 121.223 0.023 0.000 2.906 276 L HA 0.250 4.590 4.340 0.000 0.000 0.255 276 L C 0.134 177.020 176.870 0.026 0.000 1.166 276 L CA -0.170 54.685 54.840 0.024 0.000 0.977 276 L CB 0.066 42.142 42.059 0.028 0.000 1.313 276 L HN 0.045 nan 8.230 nan 0.000 0.549 277 D N 0.736 121.151 120.400 0.026 0.000 2.478 277 D HA 0.253 4.893 4.640 0.000 0.000 0.263 277 D C -0.423 175.890 176.300 0.023 0.000 1.153 277 D CA -0.233 53.783 54.000 0.027 0.000 1.038 277 D CB 1.176 41.994 40.800 0.029 0.000 1.120 277 D HN -0.009 nan 8.370 nan 0.000 0.564 278 E N 0.749 120.962 120.200 0.021 0.000 2.149 278 E HA 0.356 4.706 4.350 0.000 0.000 0.255 278 E C -0.642 175.968 176.600 0.015 0.000 0.888 278 E CA -0.443 55.967 56.400 0.016 0.000 0.742 278 E CB 1.019 30.725 29.700 0.011 0.000 1.164 278 E HN 0.321 nan 8.360 nan 0.000 0.422 279 R N 2.463 122.973 120.500 0.017 0.000 3.416 279 R HA -0.286 4.054 4.340 0.000 0.000 0.263 279 R C 0.004 176.319 176.300 0.024 0.000 1.053 279 R CA 0.842 56.953 56.100 0.018 0.000 0.705 279 R CB -2.155 28.151 30.300 0.010 0.000 1.124 279 R HN 0.889 nan 8.270 nan 0.000 0.444 280 N N -1.163 117.557 118.700 0.032 0.000 2.741 280 N HA -0.304 4.436 4.740 0.000 0.000 0.251 280 N C 1.268 176.799 175.510 0.034 0.000 1.112 280 N CA 1.223 54.297 53.050 0.039 0.000 0.750 280 N CB -0.191 38.327 38.487 0.053 0.000 1.119 280 N HN 0.611 nan 8.380 nan 0.000 0.561 281 K N 0.129 120.545 120.400 0.027 0.000 2.074 281 K HA -0.152 4.168 4.320 0.000 0.000 0.209 281 K C 1.529 178.154 176.600 0.041 0.000 1.048 281 K CA 2.095 58.397 56.287 0.025 0.000 0.926 281 K CB -0.073 32.435 32.500 0.014 0.000 0.713 281 K HN 0.273 nan 8.250 nan 0.000 0.444 282 T N 0.513 115.094 114.554 0.044 0.000 2.777 282 T HA -0.079 4.271 4.350 0.000 0.000 0.266 282 T C 1.883 176.614 174.700 0.052 0.000 1.040 282 T CA 1.213 63.346 62.100 0.055 0.000 1.141 282 T CB -0.266 68.632 68.868 0.049 0.000 0.868 282 T HN 0.408 nan 8.240 nan 0.000 0.444 283 A N 1.402 124.244 122.820 0.038 0.000 1.933 283 A HA -0.070 4.250 4.320 0.000 0.000 0.218 283 A C 2.598 180.195 177.584 0.022 0.000 1.175 283 A CA 1.774 53.824 52.037 0.022 0.000 0.628 283 A CB -0.795 18.215 19.000 0.016 0.000 0.814 283 A HN 0.429 nan 8.150 nan 0.000 0.444 284 S N -0.449 115.274 115.700 0.039 0.000 2.368 284 S HA -0.119 4.351 4.470 0.000 0.000 0.225 284 S C 1.885 176.535 174.600 0.083 0.000 1.030 284 S CA 1.385 59.615 58.200 0.050 0.000 0.999 284 S CB -0.407 62.823 63.200 0.050 0.000 0.844 284 S HN 0.352 nan 8.310 nan 0.000 0.459 285 V N 2.051 122.033 119.914 0.112 0.000 2.343 285 V HA -0.198 3.922 4.120 0.000 0.000 0.247 285 V C 2.658 178.794 176.094 0.070 0.000 1.051 285 V CA 1.669 64.079 62.300 0.185 0.000 1.036 285 V CB -1.236 30.708 31.823 0.201 0.000 0.654 285 V HN 0.533 nan 8.190 nan 0.000 0.451 286 A N -0.170 122.670 122.820 0.033 0.000 1.883 286 A HA -0.190 4.130 4.320 0.000 0.000 0.217 286 A C 2.394 179.836 177.584 -0.237 0.000 1.186 286 A CA 2.278 54.293 52.037 -0.037 0.000 0.624 286 A CB -0.774 18.233 19.000 0.012 0.000 0.822 286 A HN 0.340 nan 8.150 nan 0.000 0.444 287 V N -0.278 119.549 119.914 -0.145 0.000 2.407 287 V HA -0.224 3.896 4.120 0.000 0.000 0.248 287 V C 3.028 179.066 176.094 -0.092 0.000 1.055 287 V CA 1.868 64.076 62.300 -0.152 0.000 1.049 287 V CB -1.166 30.614 31.823 -0.072 0.000 0.662 287 V HN 0.634 nan 8.190 nan 0.000 0.455 288 A N -0.246 122.579 122.820 0.008 0.000 1.902 288 A HA -0.133 4.187 4.320 0.000 0.000 0.217 288 A C 2.206 179.842 177.584 0.087 0.000 1.181 288 A CA 1.634 53.748 52.037 0.130 0.000 0.623 288 A CB -0.494 18.699 19.000 0.322 0.000 0.818 288 A HN 0.493 nan 8.150 nan 0.000 0.443 289 L N -1.223 119.917 121.223 -0.138 0.000 2.083 289 L HA -0.209 4.131 4.340 0.000 0.000 0.209 289 L C 2.846 179.594 176.870 -0.203 0.000 1.083 289 L CA 1.512 56.187 54.840 -0.276 0.000 0.752 289 L CB -0.504 41.439 42.059 -0.193 0.000 0.899 289 L HN 0.431 nan 8.230 nan 0.000 0.433 290 M N -0.645 118.749 119.600 -0.342 0.000 2.159 290 M HA -0.123 4.357 4.480 0.000 0.000 0.263 290 M C 2.312 178.590 176.300 -0.036 0.000 1.063 290 M CA 1.784 56.897 55.300 -0.312 0.000 1.110 290 M CB -0.823 31.530 32.600 -0.412 0.000 1.374 290 M HN 0.347 nan 8.290 nan 0.000 0.411 291 G N -0.525 108.263 108.800 -0.020 0.000 2.418 291 G HA2 -0.189 3.771 3.960 0.000 0.000 0.217 291 G HA3 -0.189 3.771 3.960 0.000 0.000 0.217 291 G C 1.612 176.538 174.900 0.044 0.000 1.158 291 G CA 1.198 46.324 45.100 0.043 0.000 0.771 291 G HN 0.422 nan 8.290 nan 0.000 0.545 292 S N 0.153 115.868 115.700 0.025 0.000 2.371 292 S HA -0.060 4.410 4.470 0.000 0.000 0.224 292 S C 2.159 176.715 174.600 -0.074 0.000 1.029 292 S CA 0.969 59.180 58.200 0.018 0.000 0.978 292 S CB -0.286 62.972 63.200 0.098 0.000 0.833 292 S HN 0.256 nan 8.310 nan 0.000 0.466 293 L N 1.053 122.164 121.223 -0.186 0.000 2.012 293 L HA 0.000 4.340 4.340 0.000 0.000 0.210 293 L C 1.227 177.813 176.870 -0.473 0.000 1.073 293 L CA 1.847 56.461 54.840 -0.376 0.000 0.748 293 L CB -0.748 40.968 42.059 -0.572 0.000 0.891 293 L HN 0.228 nan 8.230 nan 0.000 0.431 294 F N 0.260 120.154 119.950 -0.093 0.000 2.725 294 F HA 0.362 4.889 4.527 0.000 0.000 0.303 294 F C 1.821 177.680 175.800 0.098 0.000 1.167 294 F CA 0.488 58.441 58.000 -0.078 0.000 1.403 294 F CB -0.390 38.428 39.000 -0.303 0.000 1.077 294 F HN 0.273 nan 8.300 nan 0.000 0.537 295 G N -0.659 108.218 108.800 0.128 0.000 2.211 295 G HA2 -0.215 3.745 3.960 0.000 0.000 0.201 295 G HA3 -0.215 3.745 3.960 0.000 0.000 0.201 295 G C 0.201 175.144 174.900 0.073 0.000 0.997 295 G CA -0.587 44.581 45.100 0.114 0.000 0.652 295 G HN 0.333 nan 8.290 nan 0.000 0.500 296 E N 1.010 121.249 120.200 0.065 0.000 2.442 296 E HA 0.395 4.745 4.350 0.000 0.000 0.262 296 E C 0.064 176.673 176.600 0.015 0.000 1.004 296 E CA 0.609 57.029 56.400 0.033 0.000 0.928 296 E CB 0.422 30.137 29.700 0.025 0.000 0.937 296 E HN 0.323 nan 8.360 nan 0.000 0.446 297 K N 2.708 123.112 120.400 0.006 0.000 2.468 297 K HA 0.238 4.558 4.320 0.000 0.000 0.252 297 K C 0.556 177.151 176.600 -0.008 0.000 0.932 297 K CA -0.511 55.775 56.287 -0.001 0.000 0.794 297 K CB 1.524 34.027 32.500 0.006 0.000 1.241 297 K HN 0.351 nan 8.250 nan 0.000 0.428 298 L N 1.193 122.406 121.223 -0.016 0.000 2.156 298 L HA 0.029 4.369 4.340 0.000 0.000 0.208 298 L C 1.258 178.121 176.870 -0.011 0.000 1.095 298 L CA 1.285 56.114 54.840 -0.019 0.000 0.770 298 L CB -0.070 41.973 42.059 -0.026 0.000 0.914 298 L HN 0.585 nan 8.230 nan 0.000 0.439 299 M N 0.000 119.596 119.600 -0.006 0.000 2.572 299 M HA 0.000 4.480 4.480 0.000 0.000 0.227 299 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 299 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 299 M HN 0.000 nan 8.290 nan 0.000 0.411