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 1nrx_1_A DATA FIRST_RESID 4 DATA SEQUENCE PTKISILGRE SIIADFGLWR NYVAKDLISD CSSTTYVLVT DTNIGSIYTP DATA SEQUENCE SFEEAFRKRA AEITPSPRLL IYNRPPGEVS KSRQTKADIE DWMLSQNPPC DATA SEQUENCE GRDTVVIALG GGVIGDLTGF VASTYMRGVR YVQVPTTLLA MVDSSIGGKT DATA SEQUENCE AIDTPLGKNL IGAIWQPTKI YIDLEFLETL PVREFINGMA EVIKTAAISS DATA SEQUENCE EEEFTALEEN AETILKAVRR EVTPGXHRFE GTEEILKARI LASARHKAYV DATA SEQUENCE VSADXXXGGL RNLLNWGHSI GHAIEAILTP QILHGECVAI GMVKEAELAR DATA SEQUENCE HLGILKGVAV SRIVKCLAAY GLPTSLKDAR IRKLTAGKHC SVDQLMFNMA DATA SEQUENCE LDXXXXXPKK KIVLLSAIGT PYETRASVVA NEDIRVVLA 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.367 177.300 0.112 0.000 1.155 4 P CA 0.000 63.173 63.100 0.122 0.000 0.800 4 P CB 0.000 31.825 31.700 0.209 0.000 0.726 5 T N 2.464 117.072 114.554 0.089 0.000 2.901 5 T HA 0.303 4.653 4.350 0.000 0.000 0.301 5 T C 0.070 174.810 174.700 0.067 0.000 1.012 5 T CA -0.063 62.076 62.100 0.063 0.000 1.135 5 T CB 0.942 69.835 68.868 0.041 0.000 0.936 5 T HN 0.251 nan 8.240 nan 0.000 0.539 6 K N 2.962 123.392 120.400 0.051 0.000 2.413 6 K HA 0.501 4.821 4.320 0.000 0.000 0.257 6 K C -0.608 176.000 176.600 0.013 0.000 0.946 6 K CA -0.474 55.835 56.287 0.038 0.000 0.823 6 K CB 1.575 34.103 32.500 0.046 0.000 1.109 6 K HN 0.507 nan 8.250 nan 0.000 0.427 7 I N 1.225 121.793 120.570 -0.004 0.000 2.437 7 I HA 0.193 4.363 4.170 0.000 0.000 0.298 7 I C 0.243 176.347 176.117 -0.022 0.000 0.984 7 I CA -0.560 60.734 61.300 -0.010 0.000 1.214 7 I CB 1.966 39.958 38.000 -0.013 0.000 1.365 7 I HN 0.463 nan 8.210 nan 0.000 0.469 8 S N 6.306 121.997 115.700 -0.016 0.000 2.525 8 S HA 0.651 5.121 4.470 0.000 0.000 0.290 8 S C -0.743 173.842 174.600 -0.025 0.000 1.152 8 S CA -0.590 57.595 58.200 -0.025 0.000 1.072 8 S CB 1.029 64.219 63.200 -0.016 0.000 1.027 8 S HN 0.512 nan 8.310 nan 0.000 0.500 9 I N 4.858 125.402 120.570 -0.044 0.000 2.545 9 I HA 0.434 4.604 4.170 0.000 0.000 0.292 9 I C -0.757 175.327 176.117 -0.054 0.000 1.040 9 I CA -1.170 60.101 61.300 -0.048 0.000 1.068 9 I CB 1.134 39.094 38.000 -0.065 0.000 1.251 9 I HN 0.888 nan 8.210 nan 0.000 0.424 10 L N 7.659 128.852 121.223 -0.050 0.000 3.826 10 L HA -0.199 4.141 4.340 0.000 0.000 0.566 10 L C 1.003 177.846 176.870 -0.044 0.000 1.217 10 L CA 0.673 55.483 54.840 -0.051 0.000 0.823 10 L CB -1.794 40.227 42.059 -0.064 0.000 1.381 10 L HN 1.109 nan 8.230 nan 0.000 0.825 11 G N 1.675 110.457 108.800 -0.030 0.000 2.424 11 G HA2 -0.285 3.675 3.960 0.000 0.000 0.290 11 G HA3 -0.285 3.675 3.960 0.000 0.000 0.290 11 G C 0.430 175.313 174.900 -0.029 0.000 0.912 11 G CA 1.017 46.103 45.100 -0.023 0.000 1.142 11 G HN 0.893 nan 8.290 nan 0.000 0.501 12 R N -0.225 120.254 120.500 -0.035 0.000 3.170 12 R HA 0.110 4.450 4.340 0.000 0.000 0.257 12 R C -0.617 175.653 176.300 -0.050 0.000 1.139 12 R CA -0.517 55.559 56.100 -0.041 0.000 1.158 12 R CB 0.289 30.559 30.300 -0.051 0.000 1.269 12 R HN 0.307 nan 8.270 nan 0.000 0.459 13 E N 1.973 122.150 120.200 -0.040 0.000 2.529 13 E HA 0.071 4.421 4.350 0.000 0.000 0.259 13 E C -0.053 176.501 176.600 -0.077 0.000 0.966 13 E CA 0.681 57.055 56.400 -0.044 0.000 0.937 13 E CB 0.691 30.378 29.700 -0.021 0.000 0.923 13 E HN 0.642 nan 8.360 nan 0.000 0.468 14 S N 1.657 117.295 115.700 -0.103 0.000 2.483 14 S HA 0.157 4.627 4.470 0.000 0.000 0.280 14 S C 0.122 174.599 174.600 -0.205 0.000 1.059 14 S CA -0.433 57.666 58.200 -0.167 0.000 1.359 14 S CB 0.559 63.654 63.200 -0.175 0.000 1.171 14 S HN 0.350 nan 8.310 nan 0.000 0.625 15 I N 2.732 123.219 120.570 -0.138 0.000 2.336 15 I HA 0.490 4.660 4.170 0.000 0.000 0.292 15 I C -0.954 175.117 176.117 -0.076 0.000 0.991 15 I CA -0.401 60.825 61.300 -0.125 0.000 1.227 15 I CB 1.424 39.377 38.000 -0.079 0.000 1.366 15 I HN 0.050 nan 8.210 nan 0.000 0.466 16 I N 5.954 126.486 120.570 -0.064 0.000 2.476 16 I HA 0.524 4.694 4.170 0.000 0.000 0.281 16 I C -0.164 176.005 176.117 0.088 0.000 1.040 16 I CA -0.322 61.005 61.300 0.044 0.000 1.094 16 I CB 1.716 39.766 38.000 0.084 0.000 1.219 16 I HN 0.618 nan 8.210 nan 0.000 0.450 17 A N 4.319 127.182 122.820 0.071 0.000 2.337 17 A HA 0.923 5.243 4.320 0.000 0.000 0.331 17 A C -0.979 176.640 177.584 0.059 0.000 1.137 17 A CA -0.199 51.863 52.037 0.041 0.000 0.807 17 A CB 1.903 20.892 19.000 -0.019 0.000 1.250 17 A HN 0.715 nan 8.150 nan 0.000 0.468 18 D N -1.284 119.120 120.400 0.008 0.000 2.940 18 D HA 0.279 4.919 4.640 0.000 0.000 0.304 18 D C -1.878 174.395 176.300 -0.045 0.000 1.255 18 D CA -0.389 53.633 54.000 0.036 0.000 0.734 18 D CB 0.155 41.042 40.800 0.144 0.000 1.261 18 D HN 0.273 nan 8.370 nan 0.000 0.436 19 F N 1.063 121.045 119.950 0.054 0.000 2.405 19 F HA 0.516 5.043 4.527 0.000 0.000 0.355 19 F C 1.525 177.337 175.800 0.021 0.000 1.121 19 F CA 0.935 58.949 58.000 0.023 0.000 1.112 19 F CB 1.603 40.614 39.000 0.019 0.000 1.126 19 F HN 0.617 nan 8.300 nan 0.000 0.481 20 G N 3.875 112.796 108.800 0.203 0.000 2.143 20 G HA2 -0.303 3.657 3.960 0.000 0.000 0.248 20 G HA3 -0.303 3.657 3.960 0.000 0.000 0.248 20 G C 1.072 176.068 174.900 0.160 0.000 0.991 20 G CA 0.388 45.572 45.100 0.139 0.000 0.689 20 G HN 0.697 nan 8.290 nan 0.000 0.522 21 L N -1.388 119.941 121.223 0.177 0.000 2.129 21 L HA -0.108 4.232 4.340 0.000 0.000 0.212 21 L C 2.618 179.631 176.870 0.239 0.000 1.087 21 L CA 1.898 56.890 54.840 0.252 0.000 0.757 21 L CB -0.425 41.779 42.059 0.241 0.000 0.896 21 L HN 0.602 nan 8.230 nan 0.000 0.434 22 W N 1.896 123.171 121.300 -0.041 0.000 2.304 22 W HA -0.296 4.364 4.660 0.000 0.000 0.328 22 W C 2.734 179.320 176.519 0.112 0.000 1.242 22 W CA 1.556 58.893 57.345 -0.013 0.000 1.243 22 W CB -0.192 29.172 29.460 -0.160 0.000 1.170 22 W HN 0.047 nan 8.180 nan 0.000 0.460 23 R N 0.315 120.869 120.500 0.089 0.000 2.139 23 R HA -0.169 4.171 4.340 0.000 0.000 0.243 23 R C 0.352 176.640 176.300 -0.019 0.000 1.145 23 R CA 1.625 57.715 56.100 -0.017 0.000 0.976 23 R CB -0.585 29.763 30.300 0.079 0.000 0.866 23 R HN 0.333 nan 8.270 nan 0.000 0.449 24 N N -1.910 116.819 118.700 0.048 0.000 2.716 24 N HA 0.040 4.780 4.740 0.000 0.000 0.245 24 N C -0.912 174.682 175.510 0.140 0.000 1.495 24 N CA -0.348 52.732 53.050 0.050 0.000 0.759 24 N CB 0.445 38.949 38.487 0.029 0.000 1.261 24 N HN 0.284 nan 8.380 nan 0.000 0.515 25 Y N -0.115 120.161 120.300 -0.040 0.000 2.873 25 Y HA -0.113 4.438 4.550 0.000 0.000 0.181 25 Y C 0.735 176.582 175.900 -0.087 0.000 0.982 25 Y CA -0.071 58.010 58.100 -0.032 0.000 1.663 25 Y CB -0.326 38.136 38.460 0.005 0.000 1.298 25 Y HN -0.043 nan 8.280 nan 0.000 0.350 26 V N 2.556 122.380 119.914 -0.149 0.000 2.218 26 V HA -0.465 3.656 4.120 0.000 0.000 0.251 26 V C 2.671 178.728 176.094 -0.061 0.000 1.057 26 V CA 2.907 64.918 62.300 -0.482 0.000 1.022 26 V CB -1.676 29.947 31.823 -0.333 0.000 0.645 26 V HN 0.632 nan 8.190 nan 0.000 0.451 27 A N -0.298 122.571 122.820 0.082 0.000 1.915 27 A HA -0.385 3.935 4.320 0.000 0.000 0.220 27 A C 2.371 179.927 177.584 -0.047 0.000 1.198 27 A CA 2.900 54.922 52.037 -0.024 0.000 0.647 27 A CB -0.666 18.167 19.000 -0.278 0.000 0.825 27 A HN 0.619 nan 8.150 nan 0.000 0.456 28 K N -0.841 119.558 120.400 -0.003 0.000 2.001 28 K HA -0.215 4.105 4.320 0.000 0.000 0.208 28 K C 1.808 178.474 176.600 0.110 0.000 1.048 28 K CA 1.822 58.125 56.287 0.027 0.000 0.932 28 K CB -0.373 32.165 32.500 0.063 0.000 0.715 28 K HN 0.360 nan 8.250 nan 0.000 0.437 29 D N 0.659 121.182 120.400 0.205 0.000 2.182 29 D HA -0.148 4.492 4.640 0.000 0.000 0.201 29 D C 1.985 178.425 176.300 0.233 0.000 0.986 29 D CA 0.946 55.097 54.000 0.252 0.000 0.847 29 D CB 0.072 40.983 40.800 0.185 0.000 0.942 29 D HN 0.238 nan 8.370 nan 0.000 0.467 30 L N -0.076 121.283 121.223 0.227 0.000 1.993 30 L HA -0.078 4.262 4.340 0.000 0.000 0.206 30 L C 2.439 179.492 176.870 0.304 0.000 1.074 30 L CA 0.786 55.823 54.840 0.329 0.000 0.746 30 L CB -0.462 41.831 42.059 0.390 0.000 0.896 30 L HN 0.084 nan 8.230 nan 0.000 0.435 31 I N -0.644 120.015 120.570 0.150 0.000 2.800 31 I HA -0.259 3.911 4.170 0.000 0.000 0.266 31 I C 2.569 178.764 176.117 0.129 0.000 1.249 31 I CA 0.765 62.141 61.300 0.127 0.000 1.458 31 I CB -0.254 37.700 38.000 -0.076 0.000 1.093 31 I HN 0.287 nan 8.210 nan 0.000 0.466 32 S N 0.813 116.591 115.700 0.131 0.000 2.370 32 S HA -0.086 4.384 4.470 0.000 0.000 0.214 32 S C 1.541 176.213 174.600 0.119 0.000 1.033 32 S CA 1.002 59.268 58.200 0.111 0.000 0.941 32 S CB 0.037 63.304 63.200 0.113 0.000 0.886 32 S HN 0.300 nan 8.310 nan 0.000 0.521 33 D N 0.565 121.048 120.400 0.139 0.000 2.149 33 D HA 0.117 4.757 4.640 0.000 0.000 0.206 33 D C 0.733 177.102 176.300 0.114 0.000 0.967 33 D CA 0.763 54.830 54.000 0.112 0.000 0.848 33 D CB -0.233 40.630 40.800 0.105 0.000 0.998 33 D HN 0.334 nan 8.370 nan 0.000 0.474 34 C N 1.702 121.103 119.300 0.168 0.000 2.874 34 C HA 0.376 4.836 4.460 0.000 0.000 0.523 34 C C 0.750 175.869 174.990 0.215 0.000 1.234 34 C CA -1.090 58.027 59.018 0.166 0.000 1.485 34 C CB -1.971 25.895 27.740 0.210 0.000 1.916 34 C HN 0.129 nan 8.230 nan 0.000 0.630 35 S N 1.726 117.527 115.700 0.169 0.000 2.575 35 S HA 0.294 4.764 4.470 0.000 0.000 0.295 35 S C 0.167 174.855 174.600 0.146 0.000 1.267 35 S CA 0.654 58.964 58.200 0.183 0.000 1.074 35 S CB 0.243 63.512 63.200 0.116 0.000 0.829 35 S HN 0.805 nan 8.310 nan 0.000 0.497 36 S N 2.027 117.858 115.700 0.217 0.000 2.661 36 S HA 0.577 5.047 4.470 0.000 0.000 0.268 36 S C 0.454 175.192 174.600 0.230 0.000 1.162 36 S CA 0.057 58.306 58.200 0.082 0.000 0.817 36 S CB 0.926 63.964 63.200 -0.269 0.000 1.141 36 S HN 0.939 nan 8.310 nan 0.000 0.477 37 T N -1.021 113.616 114.554 0.137 0.000 3.010 37 T HA 0.372 4.722 4.350 0.000 0.000 0.257 37 T C 0.063 174.892 174.700 0.216 0.000 1.020 37 T CA 0.181 62.394 62.100 0.189 0.000 0.938 37 T CB -0.031 68.900 68.868 0.105 0.000 1.049 37 T HN 0.584 nan 8.240 nan 0.000 0.522 38 T N 1.631 116.252 114.554 0.112 0.000 2.928 38 T HA 0.572 4.922 4.350 0.000 0.000 0.296 38 T C -1.975 172.692 174.700 -0.056 0.000 1.000 38 T CA -0.534 61.624 62.100 0.097 0.000 0.989 38 T CB 1.348 70.214 68.868 -0.004 0.000 1.005 38 T HN 0.145 nan 8.240 nan 0.000 0.442 39 Y N 1.269 121.596 120.300 0.044 0.000 2.363 39 Y HA 0.492 5.042 4.550 0.000 0.000 0.325 39 Y C -0.255 175.661 175.900 0.026 0.000 0.984 39 Y CA -1.177 56.948 58.100 0.041 0.000 1.248 39 Y CB 1.309 39.779 38.460 0.016 0.000 1.116 39 Y HN 0.411 nan 8.280 nan 0.000 0.470 40 V N 5.583 125.585 119.914 0.148 0.000 2.364 40 V HA 0.256 4.377 4.120 0.000 0.000 0.272 40 V C -0.319 175.914 176.094 0.232 0.000 1.036 40 V CA -0.619 61.802 62.300 0.201 0.000 0.880 40 V CB 1.029 32.940 31.823 0.146 0.000 0.991 40 V HN 0.508 nan 8.190 nan 0.000 0.460 41 L N 7.617 128.997 121.223 0.262 0.000 2.289 41 L HA 0.740 5.081 4.340 0.000 0.000 0.285 41 L C -0.344 176.632 176.870 0.178 0.000 1.049 41 L CA 0.189 55.157 54.840 0.214 0.000 0.804 41 L CB 1.673 43.873 42.059 0.235 0.000 1.195 41 L HN 0.440 nan 8.230 nan 0.000 0.428 42 V N 4.088 124.071 119.914 0.114 0.000 2.656 42 V HA 0.870 4.990 4.120 0.000 0.000 0.307 42 V C -0.043 176.073 176.094 0.037 0.000 1.051 42 V CA -0.357 61.992 62.300 0.081 0.000 0.893 42 V CB 1.471 33.307 31.823 0.021 0.000 0.999 42 V HN 0.947 nan 8.190 nan 0.000 0.426 43 T N 1.512 116.091 114.554 0.041 0.000 2.677 43 T HA 0.337 4.687 4.350 0.000 0.000 0.305 43 T C -2.321 172.387 174.700 0.013 0.000 1.569 43 T CA -0.515 61.584 62.100 -0.003 0.000 0.984 43 T CB 1.887 70.746 68.868 -0.015 0.000 1.629 43 T HN 0.975 nan 8.240 nan 0.000 0.494 44 D N 0.350 120.747 120.400 -0.006 0.000 2.228 44 D HA 0.273 4.913 4.640 0.000 0.000 0.247 44 D C 1.479 177.781 176.300 0.003 0.000 0.995 44 D CA 0.070 54.069 54.000 -0.001 0.000 0.903 44 D CB 1.577 42.373 40.800 -0.007 0.000 1.205 44 D HN 0.705 nan 8.370 nan 0.000 0.459 45 T N 0.281 114.832 114.554 -0.005 0.000 2.653 45 T HA -0.289 4.061 4.350 0.000 0.000 0.268 45 T C 1.423 176.134 174.700 0.019 0.000 1.035 45 T CA 1.301 63.400 62.100 -0.001 0.000 1.154 45 T CB -0.439 68.422 68.868 -0.013 0.000 0.862 45 T HN 0.336 nan 8.240 nan 0.000 0.441 46 N N 1.493 120.205 118.700 0.019 0.000 1.997 46 N HA -0.072 4.668 4.740 0.000 0.000 0.198 46 N C 1.856 177.403 175.510 0.061 0.000 1.070 46 N CA 1.681 54.751 53.050 0.033 0.000 0.864 46 N CB -0.801 37.703 38.487 0.028 0.000 1.066 46 N HN 0.435 nan 8.380 nan 0.000 0.425 47 I N 1.176 121.783 120.570 0.061 0.000 2.208 47 I HA -0.139 4.031 4.170 0.000 0.000 0.245 47 I C 2.026 178.243 176.117 0.166 0.000 1.097 47 I CA 1.635 63.005 61.300 0.116 0.000 1.363 47 I CB -1.011 36.987 38.000 -0.004 0.000 1.051 47 I HN 0.201 nan 8.210 nan 0.000 0.413 48 G N -0.016 108.842 108.800 0.095 0.000 2.679 48 G HA2 -0.430 3.531 3.960 0.000 0.000 0.217 48 G HA3 -0.430 3.531 3.960 0.000 0.000 0.217 48 G C 1.711 176.695 174.900 0.141 0.000 1.267 48 G CA 2.028 47.198 45.100 0.118 0.000 0.799 48 G HN 0.605 nan 8.290 nan 0.000 0.606 49 S N 0.580 116.331 115.700 0.085 0.000 2.434 49 S HA -0.199 4.271 4.470 0.000 0.000 0.243 49 S C 2.290 176.919 174.600 0.048 0.000 1.045 49 S CA 1.828 60.065 58.200 0.063 0.000 1.019 49 S CB -0.462 62.759 63.200 0.034 0.000 0.811 49 S HN 0.432 nan 8.310 nan 0.000 0.485 50 I N -1.460 119.133 120.570 0.038 0.000 2.584 50 I HA 0.050 4.220 4.170 0.000 0.000 0.255 50 I C 1.621 177.585 176.117 -0.256 0.000 1.145 50 I CA 1.012 62.226 61.300 -0.144 0.000 1.462 50 I CB -0.103 37.765 38.000 -0.220 0.000 1.102 50 I HN 0.273 nan 8.210 nan 0.000 0.433 51 Y N -0.575 119.862 120.300 0.229 0.000 2.432 51 Y HA 0.110 4.661 4.550 0.000 0.000 0.252 51 Y C 2.408 178.607 175.900 0.499 0.000 1.097 51 Y CA 0.051 58.386 58.100 0.393 0.000 1.250 51 Y CB -0.164 38.526 38.460 0.384 0.000 1.245 51 Y HN -0.075 nan 8.280 nan 0.000 0.522 52 T N 1.331 116.154 114.554 0.449 0.000 2.652 52 T HA -0.138 4.212 4.350 0.000 0.000 0.267 52 T C -0.556 174.360 174.700 0.359 0.000 1.039 52 T CA 1.705 64.050 62.100 0.407 0.000 1.153 52 T CB -1.225 67.793 68.868 0.250 0.000 0.863 52 T HN 0.147 nan 8.240 nan 0.000 0.428 53 P HA -0.157 nan 4.420 nan 0.000 0.216 53 P C 1.945 179.349 177.300 0.173 0.000 1.157 53 P CA 1.457 64.662 63.100 0.174 0.000 0.880 53 P CB -0.219 31.555 31.700 0.122 0.000 0.791 54 S N -1.843 113.991 115.700 0.223 0.000 2.365 54 S HA -0.228 4.242 4.470 0.000 0.000 0.225 54 S C 1.870 176.511 174.600 0.068 0.000 1.039 54 S CA 1.246 59.542 58.200 0.160 0.000 1.033 54 S CB -1.134 62.219 63.200 0.254 0.000 0.887 54 S HN -0.026 nan 8.310 nan 0.000 0.447 55 F N 2.173 122.060 119.950 -0.106 0.000 2.146 55 F HA 0.077 4.604 4.527 0.000 0.000 0.298 55 F C 2.271 178.029 175.800 -0.070 0.000 1.096 55 F CA 1.808 59.626 58.000 -0.304 0.000 1.275 55 F CB -0.661 38.167 39.000 -0.288 0.000 1.008 55 F HN 0.331 nan 8.300 nan 0.000 0.480 56 E N -0.450 119.803 120.200 0.089 0.000 2.171 56 E HA -0.290 4.060 4.350 0.000 0.000 0.197 56 E C 1.966 178.558 176.600 -0.013 0.000 0.997 56 E CA 1.423 57.844 56.400 0.035 0.000 0.810 56 E CB -0.176 29.581 29.700 0.096 0.000 0.738 56 E HN 0.366 nan 8.360 nan 0.000 0.467 57 E N 0.978 121.160 120.200 -0.031 0.000 2.021 57 E HA -0.066 4.284 4.350 0.000 0.000 0.189 57 E C 1.932 178.454 176.600 -0.129 0.000 0.980 57 E CA 1.383 57.751 56.400 -0.054 0.000 0.803 57 E CB -0.396 29.288 29.700 -0.025 0.000 0.766 57 E HN 0.155 nan 8.360 nan 0.000 0.449 58 A N 0.097 122.803 122.820 -0.189 0.000 1.948 58 A HA -0.163 4.157 4.320 0.000 0.000 0.220 58 A C 2.252 179.624 177.584 -0.353 0.000 1.177 58 A CA 1.645 53.527 52.037 -0.259 0.000 0.636 58 A CB -0.981 17.838 19.000 -0.301 0.000 0.815 58 A HN 0.435 nan 8.150 nan 0.000 0.449 59 F N 0.064 119.626 119.950 -0.647 0.000 2.009 59 F HA -0.074 4.454 4.527 0.000 0.000 0.293 59 F C 2.361 177.946 175.800 -0.359 0.000 1.156 59 F CA 1.912 59.524 58.000 -0.646 0.000 1.168 59 F CB -0.602 37.928 39.000 -0.784 0.000 0.981 59 F HN 0.177 nan 8.300 nan 0.000 0.475 60 R N 0.995 121.382 120.500 -0.189 0.000 2.165 60 R HA -0.302 4.038 4.340 0.000 0.000 0.254 60 R C 2.388 178.518 176.300 -0.283 0.000 1.153 60 R CA 2.277 58.255 56.100 -0.204 0.000 0.971 60 R CB -0.560 29.711 30.300 -0.050 0.000 0.878 60 R HN 0.414 nan 8.270 nan 0.000 0.449 61 K N 0.087 120.342 120.400 -0.241 0.000 1.974 61 K HA -0.209 4.111 4.320 0.000 0.000 0.226 61 K C 1.973 178.417 176.600 -0.260 0.000 1.039 61 K CA 1.658 57.822 56.287 -0.205 0.000 1.022 61 K CB -0.246 32.151 32.500 -0.171 0.000 0.746 61 K HN 0.074 nan 8.250 nan 0.000 0.445 62 R N 0.384 120.706 120.500 -0.297 0.000 2.170 62 R HA -0.140 4.200 4.340 0.000 0.000 0.242 62 R C 2.162 178.226 176.300 -0.393 0.000 1.145 62 R CA 1.273 57.197 56.100 -0.293 0.000 0.984 62 R CB -1.000 29.140 30.300 -0.266 0.000 0.869 62 R HN 0.497 nan 8.270 nan 0.000 0.455 63 A N 1.143 123.588 122.820 -0.625 0.000 1.828 63 A HA -0.065 4.255 4.320 0.000 0.000 0.215 63 A C 2.344 179.709 177.584 -0.366 0.000 1.203 63 A CA 1.851 53.453 52.037 -0.724 0.000 0.614 63 A CB -0.966 17.329 19.000 -1.175 0.000 0.844 63 A HN 0.317 nan 8.150 nan 0.000 0.445 64 A N -0.615 122.036 122.820 -0.282 0.000 2.139 64 A HA -0.182 4.138 4.320 0.000 0.000 0.221 64 A C 1.790 179.296 177.584 -0.130 0.000 1.159 64 A CA 1.737 53.677 52.037 -0.161 0.000 0.662 64 A CB -0.620 18.306 19.000 -0.123 0.000 0.796 64 A HN 0.700 nan 8.150 nan 0.000 0.463 65 E N -0.607 119.503 120.200 -0.151 0.000 2.505 65 E HA 0.037 4.387 4.350 0.000 0.000 0.197 65 E C -0.360 176.185 176.600 -0.092 0.000 1.111 65 E CA 0.031 56.365 56.400 -0.111 0.000 0.887 65 E CB -0.077 29.553 29.700 -0.116 0.000 0.913 65 E HN 0.480 nan 8.360 nan 0.000 0.517 66 I N -0.714 119.798 120.570 -0.096 0.000 3.095 66 I HA 0.313 4.483 4.170 0.000 0.000 0.310 66 I C -0.364 175.723 176.117 -0.049 0.000 1.196 66 I CA -0.778 60.483 61.300 -0.065 0.000 0.985 66 I CB 2.119 40.078 38.000 -0.068 0.000 1.250 66 I HN -0.261 nan 8.210 nan 0.000 0.446 67 T N 3.643 118.182 114.554 -0.025 0.000 3.032 67 T HA 0.524 4.874 4.350 0.000 0.000 0.312 67 T C -2.311 172.391 174.700 0.002 0.000 1.078 67 T CA -0.680 61.412 62.100 -0.013 0.000 1.028 67 T CB 2.046 70.906 68.868 -0.013 0.000 1.091 67 T HN 0.500 nan 8.240 nan 0.000 0.457 68 P HA 0.388 nan 4.420 nan 0.000 0.272 68 P C -0.708 176.598 177.300 0.011 0.000 1.230 68 P CA -0.504 62.604 63.100 0.013 0.000 0.788 68 P CB 0.601 32.316 31.700 0.026 0.000 0.949 69 S N 2.755 118.457 115.700 0.002 0.000 2.465 69 S HA 0.303 4.773 4.470 0.000 0.000 0.279 69 S C -1.595 173.030 174.600 0.042 0.000 1.201 69 S CA -0.718 57.471 58.200 -0.018 0.000 1.053 69 S CB 0.301 63.472 63.200 -0.049 0.000 0.953 69 S HN 0.478 nan 8.310 nan 0.000 0.488 70 P HA 0.207 nan 4.420 nan 0.000 0.274 70 P C -0.639 176.870 177.300 0.348 0.000 1.260 70 P CA -0.559 62.687 63.100 0.243 0.000 0.793 70 P CB 0.601 32.520 31.700 0.364 0.000 1.048 71 R N -0.153 120.592 120.500 0.408 0.000 2.828 71 R HA 0.761 5.101 4.340 0.000 0.000 0.264 71 R C -1.130 175.292 176.300 0.203 0.000 1.022 71 R CA -1.169 55.132 56.100 0.336 0.000 1.021 71 R CB 0.730 31.134 30.300 0.174 0.000 1.163 71 R HN 0.318 nan 8.270 nan 0.000 0.494 72 L N 2.239 123.434 121.223 -0.046 0.000 2.377 72 L HA 0.418 4.758 4.340 0.000 0.000 0.270 72 L C -1.535 175.318 176.870 -0.028 0.000 0.991 72 L CA -0.600 54.030 54.840 -0.351 0.000 0.851 72 L CB 1.501 42.965 42.059 -0.991 0.000 1.218 72 L HN 0.618 nan 8.230 nan 0.000 0.420 73 L N 6.129 127.407 121.223 0.092 0.000 2.282 73 L HA 0.563 4.903 4.340 0.000 0.000 0.288 73 L C -0.418 176.712 176.870 0.433 0.000 1.033 73 L CA -0.535 54.457 54.840 0.253 0.000 0.807 73 L CB 1.591 43.732 42.059 0.135 0.000 1.209 73 L HN 0.531 nan 8.230 nan 0.000 0.423 74 I N 2.651 123.475 120.570 0.423 0.000 2.460 74 I HA 0.348 4.518 4.170 0.000 0.000 0.298 74 I C -1.104 175.028 176.117 0.025 0.000 0.989 74 I CA -0.712 60.745 61.300 0.262 0.000 1.173 74 I CB 1.874 39.970 38.000 0.161 0.000 1.338 74 I HN 0.419 nan 8.210 nan 0.000 0.456 75 Y N 4.717 124.870 120.300 -0.245 0.000 2.361 75 Y HA 0.444 4.994 4.550 0.000 0.000 0.337 75 Y C -1.109 174.623 175.900 -0.279 0.000 0.965 75 Y CA -0.915 56.843 58.100 -0.570 0.000 1.091 75 Y CB 1.502 39.492 38.460 -0.785 0.000 1.182 75 Y HN 0.507 nan 8.280 nan 0.000 0.450 76 N N 3.984 122.423 118.700 -0.435 0.000 2.443 76 N HA 0.667 5.407 4.740 0.000 0.000 0.269 76 N C -0.472 174.929 175.510 -0.182 0.000 0.985 76 N CA -0.503 52.432 53.050 -0.192 0.000 0.921 76 N CB 1.292 39.675 38.487 -0.173 0.000 1.195 76 N HN 0.796 nan 8.380 nan 0.000 0.492 77 R N 1.870 122.384 120.500 0.025 0.000 2.720 77 R HA 0.723 5.063 4.340 0.000 0.000 0.272 77 R C -2.729 173.577 176.300 0.010 0.000 0.991 77 R CA -1.827 54.312 56.100 0.065 0.000 1.010 77 R CB -0.558 29.834 30.300 0.153 0.000 1.141 77 R HN 0.370 nan 8.270 nan 0.000 0.494 78 P HA 0.153 nan 4.420 nan 0.000 0.269 78 P C -2.349 174.952 177.300 0.002 0.000 1.209 78 P CA -0.811 62.288 63.100 -0.002 0.000 0.776 78 P CB 0.463 32.162 31.700 -0.001 0.000 0.876 79 P HA 0.305 nan 4.420 nan 0.000 0.274 79 P C -0.003 177.297 177.300 -0.001 0.000 1.256 79 P CA 0.345 63.445 63.100 -0.001 0.000 0.795 79 P CB 0.536 32.237 31.700 0.001 0.000 1.038 80 G N 0.577 109.375 108.800 -0.004 0.000 2.570 80 G HA2 -0.153 3.808 3.960 0.000 0.000 0.686 80 G HA3 -0.153 3.808 3.960 0.000 0.000 0.686 80 G C 0.385 175.281 174.900 -0.007 0.000 1.257 80 G CA 0.053 45.151 45.100 -0.004 0.000 0.846 80 G HN 0.517 nan 8.290 nan 0.000 0.627 81 E N -0.591 119.604 120.200 -0.008 0.000 2.409 81 E HA 0.046 4.396 4.350 0.000 0.000 0.198 81 E C 2.391 178.986 176.600 -0.009 0.000 1.024 81 E CA 1.647 58.039 56.400 -0.012 0.000 0.861 81 E CB 0.159 29.853 29.700 -0.011 0.000 0.788 81 E HN 1.125 nan 8.360 nan 0.000 0.521 82 V N -0.366 119.546 119.914 -0.004 0.000 2.913 82 V HA -0.161 3.959 4.120 0.000 0.000 0.260 82 V C 1.596 177.691 176.094 0.002 0.000 1.098 82 V CA 2.007 64.306 62.300 -0.000 0.000 1.121 82 V CB -0.258 31.567 31.823 0.002 0.000 0.714 82 V HN 0.302 nan 8.190 nan 0.000 0.487 83 S N -0.523 115.178 115.700 0.002 0.000 2.461 83 S HA 0.052 4.522 4.470 0.000 0.000 0.228 83 S C 1.036 175.638 174.600 0.004 0.000 1.005 83 S CA 0.323 58.527 58.200 0.007 0.000 0.942 83 S CB -0.165 63.040 63.200 0.010 0.000 0.776 83 S HN 0.586 nan 8.310 nan 0.000 0.514 84 K N 3.384 123.781 120.400 -0.004 0.000 2.121 84 K HA 0.167 4.488 4.320 0.000 0.000 0.235 84 K C -0.407 176.194 176.600 0.001 0.000 1.200 84 K CA -0.184 56.100 56.287 -0.005 0.000 1.115 84 K CB -0.137 32.348 32.500 -0.024 0.000 1.474 84 K HN 0.326 nan 8.250 nan 0.000 0.295 85 S N -0.150 115.560 115.700 0.016 0.000 2.564 85 S HA 0.363 4.833 4.470 0.000 0.000 0.274 85 S C 0.868 175.491 174.600 0.037 0.000 1.124 85 S CA -1.206 57.006 58.200 0.020 0.000 0.869 85 S CB 1.899 65.107 63.200 0.014 0.000 1.105 85 S HN 0.337 nan 8.310 nan 0.000 0.472 86 R N 0.590 121.114 120.500 0.040 0.000 2.140 86 R HA -0.216 4.124 4.340 0.000 0.000 0.250 86 R C 2.045 178.363 176.300 0.031 0.000 1.150 86 R CA 2.159 58.288 56.100 0.048 0.000 0.966 86 R CB -0.846 29.474 30.300 0.034 0.000 0.869 86 R HN 0.783 nan 8.270 nan 0.000 0.445 87 Q N 0.447 120.262 119.800 0.025 0.000 1.917 87 Q HA -0.110 4.230 4.340 0.000 0.000 0.205 87 Q C 1.987 178.001 176.000 0.023 0.000 0.988 87 Q CA 2.586 58.403 55.803 0.023 0.000 0.851 87 Q CB -0.825 27.927 28.738 0.023 0.000 0.916 87 Q HN 0.263 nan 8.270 nan 0.000 0.424 88 T N 1.304 115.871 114.554 0.022 0.000 2.592 88 T HA -0.291 4.059 4.350 0.000 0.000 0.267 88 T C 1.652 176.334 174.700 -0.030 0.000 1.060 88 T CA 2.125 64.234 62.100 0.016 0.000 1.167 88 T CB -0.538 68.337 68.868 0.011 0.000 0.863 88 T HN 0.485 nan 8.240 nan 0.000 0.431 89 K N 1.337 121.719 120.400 -0.030 0.000 2.059 89 K HA -0.206 4.114 4.320 0.000 0.000 0.212 89 K C 2.465 179.033 176.600 -0.055 0.000 1.050 89 K CA 1.695 57.946 56.287 -0.060 0.000 0.927 89 K CB -0.492 31.996 32.500 -0.020 0.000 0.714 89 K HN 0.309 nan 8.250 nan 0.000 0.447 90 A N 1.391 124.201 122.820 -0.017 0.000 1.940 90 A HA -0.207 4.113 4.320 0.000 0.000 0.219 90 A C 1.660 179.263 177.584 0.032 0.000 1.176 90 A CA 2.103 54.141 52.037 0.000 0.000 0.631 90 A CB -0.594 18.412 19.000 0.011 0.000 0.814 90 A HN 0.516 nan 8.150 nan 0.000 0.446 91 D N -0.142 120.284 120.400 0.043 0.000 2.178 91 D HA -0.059 4.581 4.640 0.000 0.000 0.202 91 D C 1.797 178.182 176.300 0.142 0.000 0.974 91 D CA 0.932 55.001 54.000 0.115 0.000 0.841 91 D CB -0.294 40.595 40.800 0.149 0.000 0.953 91 D HN 0.546 nan 8.370 nan 0.000 0.478 92 I N 1.046 121.566 120.570 -0.083 0.000 2.439 92 I HA -0.164 4.006 4.170 0.000 0.000 0.251 92 I C 2.128 178.293 176.117 0.080 0.000 1.139 92 I CA 0.847 61.997 61.300 -0.250 0.000 1.438 92 I CB -0.103 37.560 38.000 -0.561 0.000 1.085 92 I HN -0.023 nan 8.210 nan 0.000 0.427 93 E N 0.874 121.118 120.200 0.073 0.000 2.047 93 E HA -0.195 4.155 4.350 0.000 0.000 0.191 93 E C 1.613 178.340 176.600 0.212 0.000 0.987 93 E CA 1.154 57.662 56.400 0.180 0.000 0.799 93 E CB -0.120 29.639 29.700 0.098 0.000 0.752 93 E HN 0.439 nan 8.360 nan 0.000 0.449 94 D N 0.613 121.110 120.400 0.161 0.000 2.087 94 D HA -0.184 4.456 4.640 0.000 0.000 0.192 94 D C 1.525 177.951 176.300 0.211 0.000 0.993 94 D CA 0.874 54.966 54.000 0.154 0.000 0.828 94 D CB -0.590 40.294 40.800 0.139 0.000 0.968 94 D HN 0.222 nan 8.370 nan 0.000 0.448 95 W N 1.557 122.917 121.300 0.100 0.000 2.290 95 W HA -0.258 4.402 4.660 0.000 0.000 0.328 95 W C 2.423 179.002 176.519 0.101 0.000 1.272 95 W CA 1.976 59.401 57.345 0.134 0.000 1.262 95 W CB -0.606 29.014 29.460 0.267 0.000 1.151 95 W HN -0.081 nan 8.180 nan 0.000 0.473 96 M N -0.217 119.384 119.600 0.003 0.000 2.267 96 M HA -0.209 4.271 4.480 0.000 0.000 0.263 96 M C 2.005 178.251 176.300 -0.089 0.000 1.063 96 M CA 1.466 56.610 55.300 -0.260 0.000 1.090 96 M CB -0.583 31.884 32.600 -0.221 0.000 1.392 96 M HN 0.111 nan 8.290 nan 0.000 0.422 97 L N -1.412 119.845 121.223 0.058 0.000 2.162 97 L HA -0.031 4.309 4.340 0.000 0.000 0.205 97 L C 2.306 179.163 176.870 -0.023 0.000 1.086 97 L CA 0.567 55.441 54.840 0.056 0.000 0.778 97 L CB -0.330 41.764 42.059 0.058 0.000 0.928 97 L HN 0.125 nan 8.230 nan 0.000 0.446 98 S N -0.793 114.882 115.700 -0.040 0.000 2.547 98 S HA -0.041 4.429 4.470 0.000 0.000 0.235 98 S C 0.849 175.386 174.600 -0.104 0.000 0.980 98 S CA 0.352 58.526 58.200 -0.043 0.000 0.941 98 S CB -0.223 62.984 63.200 0.012 0.000 0.763 98 S HN 0.292 nan 8.310 nan 0.000 0.532 99 Q N 1.952 121.634 119.800 -0.196 0.000 2.454 99 Q HA 0.134 4.474 4.340 0.000 0.000 0.247 99 Q C 0.088 176.023 176.000 -0.109 0.000 1.028 99 Q CA 0.334 56.008 55.803 -0.216 0.000 0.910 99 Q CB 0.189 28.730 28.738 -0.328 0.000 1.276 99 Q HN 0.373 nan 8.270 nan 0.000 0.489 100 N N 2.170 120.819 118.700 -0.084 0.000 2.564 100 N HA 0.272 5.012 4.740 0.000 0.000 0.248 100 N C -2.164 173.328 175.510 -0.030 0.000 0.986 100 N CA -1.166 51.859 53.050 -0.042 0.000 0.921 100 N CB 1.106 39.579 38.487 -0.023 0.000 1.136 100 N HN 0.347 nan 8.380 nan 0.000 0.509 101 P HA 0.422 nan 4.420 nan 0.000 0.279 101 P C -2.926 174.348 177.300 -0.043 0.000 1.282 101 P CA -1.208 61.877 63.100 -0.024 0.000 0.788 101 P CB -0.006 31.689 31.700 -0.008 0.000 1.139 102 P HA 0.074 nan 4.420 nan 0.000 0.271 102 P C -0.279 177.014 177.300 -0.012 0.000 1.218 102 P CA -0.149 62.934 63.100 -0.028 0.000 0.780 102 P CB 0.171 31.869 31.700 -0.003 0.000 0.901 103 C N 3.254 122.541 119.300 -0.022 0.000 2.634 103 C HA 0.379 4.839 4.460 0.000 0.000 0.418 103 C C 1.575 176.636 174.990 0.117 0.000 1.373 103 C CA 0.391 59.393 59.018 -0.025 0.000 1.756 103 C CB -0.858 26.778 27.740 -0.174 0.000 2.589 103 C HN 0.684 nan 8.230 nan 0.000 0.602 104 G N 2.606 111.451 108.800 0.075 0.000 2.583 104 G HA2 0.357 4.317 3.960 0.000 0.000 0.280 104 G HA3 0.357 4.317 3.960 0.000 0.000 0.280 104 G C 0.695 175.680 174.900 0.142 0.000 1.376 104 G CA -0.599 44.564 45.100 0.106 0.000 1.043 104 G HN 0.754 nan 8.290 nan 0.000 0.538 105 R N -0.127 120.435 120.500 0.103 0.000 2.148 105 R HA -0.031 4.310 4.340 0.000 0.000 0.223 105 R C 1.928 178.273 176.300 0.075 0.000 1.088 105 R CA 1.266 57.430 56.100 0.106 0.000 0.985 105 R CB -0.019 30.322 30.300 0.069 0.000 0.880 105 R HN 0.709 nan 8.270 nan 0.000 0.451 106 D N 0.407 120.831 120.400 0.041 0.000 2.378 106 D HA -0.077 4.564 4.640 0.000 0.000 0.222 106 D C -0.016 176.260 176.300 -0.038 0.000 0.980 106 D CA 0.498 54.505 54.000 0.011 0.000 0.907 106 D CB -0.240 40.566 40.800 0.010 0.000 0.899 106 D HN -0.106 nan 8.370 nan 0.000 0.527 107 T N 0.398 114.931 114.554 -0.036 0.000 2.939 107 T HA 0.170 4.520 4.350 0.000 0.000 0.319 107 T C 0.053 174.680 174.700 -0.122 0.000 1.082 107 T CA -0.061 61.974 62.100 -0.108 0.000 1.133 107 T CB 1.745 70.541 68.868 -0.120 0.000 1.019 107 T HN -0.082 nan 8.240 nan 0.000 0.548 108 V N 4.034 123.810 119.914 -0.229 0.000 2.419 108 V HA 0.273 4.393 4.120 0.000 0.000 0.287 108 V C 0.008 176.087 176.094 -0.024 0.000 1.017 108 V CA -0.779 61.427 62.300 -0.157 0.000 0.844 108 V CB 1.620 33.224 31.823 -0.365 0.000 1.011 108 V HN 0.725 nan 8.190 nan 0.000 0.429 109 V N 6.237 126.208 119.914 0.094 0.000 2.686 109 V HA 0.479 4.599 4.120 0.000 0.000 0.295 109 V C 0.007 176.238 176.094 0.229 0.000 1.057 109 V CA -0.339 62.049 62.300 0.146 0.000 1.012 109 V CB 1.702 33.596 31.823 0.118 0.000 1.006 109 V HN 0.671 nan 8.190 nan 0.000 0.477 110 I N 3.204 123.901 120.570 0.212 0.000 2.411 110 I HA 0.566 4.736 4.170 0.000 0.000 0.284 110 I C 0.233 176.429 176.117 0.132 0.000 1.012 110 I CA -0.533 60.887 61.300 0.201 0.000 1.119 110 I CB 1.579 39.707 38.000 0.214 0.000 1.261 110 I HN 0.646 nan 8.210 nan 0.000 0.448 111 A N 7.132 130.033 122.820 0.135 0.000 2.279 111 A HA 0.575 4.895 4.320 0.000 0.000 0.306 111 A C -0.649 176.898 177.584 -0.062 0.000 1.300 111 A CA -0.310 51.764 52.037 0.061 0.000 0.925 111 A CB 0.329 19.408 19.000 0.130 0.000 1.152 111 A HN 0.646 nan 8.150 nan 0.000 0.544 112 L N 3.945 125.086 121.223 -0.136 0.000 2.297 112 L HA 0.762 5.102 4.340 0.000 0.000 0.277 112 L C 0.267 176.944 176.870 -0.322 0.000 1.040 112 L CA 0.991 55.635 54.840 -0.327 0.000 0.867 112 L CB 0.431 42.269 42.059 -0.369 0.000 1.244 112 L HN 0.983 nan 8.230 nan 0.000 0.433 113 G N 2.074 110.655 108.800 -0.364 0.000 2.356 113 G HA2 0.442 4.402 3.960 0.000 0.000 0.281 113 G HA3 0.442 4.402 3.960 0.000 0.000 0.281 113 G C -0.672 174.076 174.900 -0.254 0.000 1.246 113 G CA -0.229 44.694 45.100 -0.295 0.000 0.889 113 G HN 0.772 nan 8.290 nan 0.000 0.486 114 G N -1.244 107.454 108.800 -0.170 0.000 2.531 114 G HA2 0.534 4.494 3.960 0.000 0.000 0.281 114 G HA3 0.534 4.494 3.960 0.000 0.000 0.281 114 G C 1.414 176.254 174.900 -0.099 0.000 1.382 114 G CA 0.584 45.603 45.100 -0.134 0.000 1.045 114 G HN 1.673 nan 8.290 nan 0.000 0.533 115 G N -1.355 107.395 108.800 -0.083 0.000 2.499 115 G HA2 -0.122 3.838 3.960 0.000 0.000 0.221 115 G HA3 -0.122 3.838 3.960 0.000 0.000 0.221 115 G C 1.409 176.273 174.900 -0.060 0.000 1.109 115 G CA 1.444 46.501 45.100 -0.070 0.000 0.749 115 G HN 0.367 nan 8.290 nan 0.000 0.568 116 V N 1.318 121.198 119.914 -0.057 0.000 2.249 116 V HA -0.050 4.071 4.120 0.000 0.000 0.239 116 V C 2.693 178.764 176.094 -0.039 0.000 1.038 116 V CA 0.934 63.207 62.300 -0.045 0.000 1.005 116 V CB -0.401 31.400 31.823 -0.038 0.000 0.646 116 V HN 0.215 nan 8.190 nan 0.000 0.455 117 I N 1.327 121.870 120.570 -0.045 0.000 2.248 117 I HA -0.219 3.951 4.170 0.000 0.000 0.248 117 I C 2.517 178.618 176.117 -0.027 0.000 1.107 117 I CA 2.062 63.337 61.300 -0.040 0.000 1.373 117 I CB -1.989 35.975 38.000 -0.059 0.000 1.055 117 I HN 0.426 nan 8.210 nan 0.000 0.418 118 G N 0.979 109.761 108.800 -0.030 0.000 2.552 118 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 118 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 118 G C 1.271 176.186 174.900 0.024 0.000 1.240 118 G CA 1.044 46.150 45.100 0.009 0.000 0.796 118 G HN 0.295 nan 8.290 nan 0.000 0.568 119 D N -0.157 120.243 120.400 -0.001 0.000 2.158 119 D HA -0.122 4.518 4.640 0.000 0.000 0.197 119 D C 2.281 178.587 176.300 0.010 0.000 0.995 119 D CA 0.847 54.843 54.000 -0.007 0.000 0.846 119 D CB -0.234 40.540 40.800 -0.043 0.000 0.941 119 D HN 0.230 nan 8.370 nan 0.000 0.456 120 L N 0.335 121.562 121.223 0.007 0.000 1.988 120 L HA -0.105 4.235 4.340 0.000 0.000 0.207 120 L C 2.086 178.963 176.870 0.012 0.000 1.071 120 L CA 1.896 56.754 54.840 0.030 0.000 0.744 120 L CB -1.162 40.897 42.059 -0.001 0.000 0.893 120 L HN -0.009 nan 8.230 nan 0.000 0.433 121 T N -0.397 114.139 114.554 -0.030 0.000 2.759 121 T HA -0.103 4.247 4.350 0.000 0.000 0.269 121 T C 1.770 176.367 174.700 -0.172 0.000 1.042 121 T CA 1.141 63.199 62.100 -0.070 0.000 1.140 121 T CB -1.151 67.707 68.868 -0.016 0.000 0.864 121 T HN 0.586 nan 8.240 nan 0.000 0.455 122 G N 0.905 109.595 108.800 -0.184 0.000 2.421 122 G HA2 -0.195 3.765 3.960 0.000 0.000 0.216 122 G HA3 -0.195 3.765 3.960 0.000 0.000 0.216 122 G C 1.318 176.055 174.900 -0.272 0.000 1.171 122 G CA 0.474 45.277 45.100 -0.494 0.000 0.775 122 G HN 0.432 nan 8.290 nan 0.000 0.543 123 F N 1.463 121.269 119.950 -0.241 0.000 2.102 123 F HA -0.050 4.477 4.527 0.000 0.000 0.298 123 F C 2.722 178.375 175.800 -0.245 0.000 1.105 123 F CA 0.885 58.758 58.000 -0.212 0.000 1.239 123 F CB -0.621 38.295 39.000 -0.140 0.000 0.991 123 F HN 0.010 nan 8.300 nan 0.000 0.474 124 V N 0.587 120.345 119.914 -0.260 0.000 2.282 124 V HA -0.362 3.758 4.120 0.000 0.000 0.249 124 V C 2.760 178.672 176.094 -0.303 0.000 1.057 124 V CA 2.040 64.147 62.300 -0.321 0.000 1.032 124 V CB -1.596 30.109 31.823 -0.197 0.000 0.645 124 V HN 0.476 nan 8.190 nan 0.000 0.447 125 A N 0.378 123.025 122.820 -0.289 0.000 1.898 125 A HA -0.192 4.128 4.320 0.000 0.000 0.216 125 A C 2.519 179.817 177.584 -0.477 0.000 1.181 125 A CA 2.047 53.958 52.037 -0.209 0.000 0.620 125 A CB -0.820 18.122 19.000 -0.097 0.000 0.819 125 A HN 0.711 nan 8.150 nan 0.000 0.442 126 S N -0.365 114.827 115.700 -0.848 0.000 2.465 126 S HA -0.153 4.317 4.470 0.000 0.000 0.241 126 S C 1.576 175.582 174.600 -0.991 0.000 1.000 126 S CA 2.128 59.425 58.200 -1.505 0.000 0.964 126 S CB -0.816 61.938 63.200 -0.745 0.000 0.763 126 S HN 0.849 nan 8.310 nan 0.000 0.512 127 T N -4.206 109.954 114.554 -0.658 0.000 2.954 127 T HA 0.252 4.602 4.350 0.000 0.000 0.252 127 T C 0.359 174.871 174.700 -0.312 0.000 0.983 127 T CA -0.501 61.306 62.100 -0.488 0.000 0.941 127 T CB -0.732 67.806 68.868 -0.550 0.000 1.141 127 T HN 0.279 nan 8.240 nan 0.000 0.500 128 Y N 3.945 124.038 120.300 -0.345 0.000 2.804 128 Y HA 0.204 4.754 4.550 0.000 0.000 0.338 128 Y C 0.968 176.765 175.900 -0.172 0.000 1.252 128 Y CA -0.090 57.879 58.100 -0.219 0.000 1.576 128 Y CB -0.527 37.835 38.460 -0.164 0.000 1.223 128 Y HN 0.256 nan 8.280 nan 0.000 0.536 129 M N 5.736 125.076 119.600 -0.433 0.000 2.206 129 M HA -0.444 4.036 4.480 0.000 0.000 0.197 129 M C 0.666 176.878 176.300 -0.146 0.000 0.375 129 M CA 1.344 56.482 55.300 -0.271 0.000 0.410 129 M CB -1.102 31.375 32.600 -0.206 0.000 1.204 129 M HN 0.886 nan 8.290 nan 0.000 0.932 130 R N -2.332 118.056 120.500 -0.186 0.000 3.953 130 R HA -0.114 4.226 4.340 0.000 0.000 0.340 130 R C 0.430 176.597 176.300 -0.223 0.000 1.195 130 R CA 0.916 56.909 56.100 -0.179 0.000 0.929 130 R CB -2.190 28.050 30.300 -0.101 0.000 1.402 130 R HN 1.299 nan 8.270 nan 0.000 0.540 131 G N -1.099 107.549 108.800 -0.253 0.000 3.326 131 G HA2 0.225 4.185 3.960 0.000 0.000 0.681 131 G HA3 0.225 4.185 3.960 0.000 0.000 0.681 131 G C -0.605 174.419 174.900 0.207 0.000 1.255 131 G CA -0.526 44.388 45.100 -0.310 0.000 0.976 131 G HN 0.857 nan 8.290 nan 0.000 0.563 132 V N 0.197 120.318 119.914 0.346 0.000 3.102 132 V HA 0.924 5.044 4.120 0.000 0.000 0.312 132 V C 0.562 176.957 176.094 0.502 0.000 1.135 132 V CA -1.577 60.937 62.300 0.357 0.000 1.022 132 V CB 1.784 33.731 31.823 0.207 0.000 1.056 132 V HN 1.036 nan 8.190 nan 0.000 0.436 133 R N 1.500 122.176 120.500 0.294 0.000 2.784 133 R HA 0.519 4.859 4.340 0.000 0.000 0.266 133 R C -0.791 175.706 176.300 0.328 0.000 1.044 133 R CA 0.383 56.620 56.100 0.228 0.000 1.151 133 R CB 0.398 30.746 30.300 0.081 0.000 1.037 133 R HN 1.005 nan 8.270 nan 0.000 0.478 134 Y N -2.081 118.256 120.300 0.062 0.000 2.713 134 Y HA 0.536 5.086 4.550 0.000 0.000 0.335 134 Y C -1.770 174.147 175.900 0.028 0.000 1.222 134 Y CA -1.424 56.720 58.100 0.074 0.000 1.061 134 Y CB 0.804 39.343 38.460 0.133 0.000 1.314 134 Y HN 0.351 nan 8.280 nan 0.000 0.453 135 V N -0.276 119.503 119.914 -0.225 0.000 2.971 135 V HA 0.631 4.752 4.120 0.000 0.000 0.309 135 V C -1.243 174.757 176.094 -0.157 0.000 1.130 135 V CA -0.968 61.131 62.300 -0.335 0.000 0.964 135 V CB 1.949 33.717 31.823 -0.093 0.000 1.029 135 V HN 0.896 nan 8.190 nan 0.000 0.427 136 Q N 1.436 121.110 119.800 -0.211 0.000 2.235 136 Q HA 0.673 5.013 4.340 0.000 0.000 0.250 136 Q C -0.703 175.274 176.000 -0.038 0.000 0.909 136 Q CA -0.323 55.429 55.803 -0.084 0.000 0.910 136 Q CB 2.063 30.738 28.738 -0.105 0.000 1.223 136 Q HN 0.834 nan 8.270 nan 0.000 0.432 137 V N 4.520 124.385 119.914 -0.081 0.000 2.546 137 V HA 0.174 4.295 4.120 0.000 0.000 0.260 137 V C -2.233 173.651 176.094 -0.349 0.000 0.933 137 V CA -1.291 60.919 62.300 -0.149 0.000 0.994 137 V CB 1.187 32.867 31.823 -0.237 0.000 1.160 137 V HN 0.607 nan 8.190 nan 0.000 0.523 138 P HA 0.084 nan 4.420 nan 0.000 0.266 138 P C 0.628 177.625 177.300 -0.505 0.000 1.195 138 P CA 0.551 63.470 63.100 -0.301 0.000 0.768 138 P CB 1.168 32.762 31.700 -0.175 0.000 0.838 139 T N -1.898 112.320 114.554 -0.560 0.000 3.040 139 T HA 0.139 4.489 4.350 0.000 0.000 0.266 139 T C 0.537 175.074 174.700 -0.272 0.000 1.005 139 T CA 0.035 61.721 62.100 -0.690 0.000 0.906 139 T CB -0.242 68.097 68.868 -0.882 0.000 1.082 139 T HN 0.292 nan 8.240 nan 0.000 0.531 140 T N 2.651 117.081 114.554 -0.206 0.000 2.859 140 T HA 0.494 4.844 4.350 0.000 0.000 0.281 140 T C 0.976 175.591 174.700 -0.143 0.000 1.005 140 T CA -0.699 61.325 62.100 -0.128 0.000 1.025 140 T CB 1.985 70.789 68.868 -0.107 0.000 0.977 140 T HN 0.040 nan 8.240 nan 0.000 0.458 141 L N 4.168 125.285 121.223 -0.176 0.000 1.990 141 L HA -0.052 4.288 4.340 0.000 0.000 0.213 141 L C 2.171 178.929 176.870 -0.188 0.000 1.072 141 L CA 1.843 56.524 54.840 -0.266 0.000 0.755 141 L CB -1.010 40.748 42.059 -0.502 0.000 0.889 141 L HN 0.766 nan 8.230 nan 0.000 0.432 142 L N -0.399 120.738 121.223 -0.142 0.000 1.990 142 L HA -0.234 4.106 4.340 0.000 0.000 0.213 142 L C 2.485 179.309 176.870 -0.078 0.000 1.072 142 L CA 2.146 56.936 54.840 -0.085 0.000 0.755 142 L CB -0.700 41.333 42.059 -0.043 0.000 0.889 142 L HN 0.353 nan 8.230 nan 0.000 0.432 143 A N -0.273 122.492 122.820 -0.091 0.000 1.978 143 A HA -0.258 4.063 4.320 0.000 0.000 0.220 143 A C 2.207 179.735 177.584 -0.093 0.000 1.170 143 A CA 2.253 54.236 52.037 -0.091 0.000 0.636 143 A CB -0.624 18.308 19.000 -0.113 0.000 0.810 143 A HN 0.645 nan 8.150 nan 0.000 0.448 144 M N -0.471 119.063 119.600 -0.109 0.000 2.156 144 M HA -0.090 4.390 4.480 0.000 0.000 0.264 144 M C 1.785 178.037 176.300 -0.081 0.000 1.067 144 M CA 1.753 56.992 55.300 -0.102 0.000 1.131 144 M CB -0.272 32.257 32.600 -0.119 0.000 1.368 144 M HN 0.401 nan 8.290 nan 0.000 0.416 145 V N -3.581 116.286 119.914 -0.077 0.000 3.596 145 V HA 0.178 4.298 4.120 0.000 0.000 0.289 145 V C 0.170 176.252 176.094 -0.019 0.000 1.336 145 V CA 0.775 63.046 62.300 -0.048 0.000 1.137 145 V CB -0.302 31.487 31.823 -0.057 0.000 0.966 145 V HN 0.348 nan 8.190 nan 0.000 0.428 146 D N -0.165 120.219 120.400 -0.026 0.000 2.326 146 D HA 0.005 4.645 4.640 0.000 0.000 0.095 146 D C 1.825 178.111 176.300 -0.023 0.000 1.442 146 D CA 0.895 54.889 54.000 -0.009 0.000 1.342 146 D CB 0.299 41.108 40.800 0.014 0.000 2.455 146 D HN 0.030 nan 8.370 nan 0.000 0.200 147 S N -0.400 115.281 115.700 -0.030 0.000 2.455 147 S HA -0.265 4.205 4.470 0.000 0.000 0.252 147 S C 1.612 176.195 174.600 -0.028 0.000 1.075 147 S CA 3.088 61.265 58.200 -0.038 0.000 1.038 147 S CB -0.658 62.509 63.200 -0.055 0.000 0.835 147 S HN 0.435 nan 8.310 nan 0.000 0.482 148 S N -0.825 114.854 115.700 -0.035 0.000 2.539 148 S HA 0.432 4.902 4.470 0.000 0.000 0.221 148 S C 0.287 174.868 174.600 -0.032 0.000 0.987 148 S CA -0.659 57.524 58.200 -0.028 0.000 0.929 148 S CB -0.187 62.979 63.200 -0.055 0.000 0.832 148 S HN 0.515 nan 8.310 nan 0.000 0.492 149 I N 1.751 122.303 120.570 -0.031 0.000 2.355 149 I HA 0.635 4.805 4.170 0.000 0.000 0.288 149 I C 1.052 177.153 176.117 -0.026 0.000 0.999 149 I CA -0.204 61.074 61.300 -0.038 0.000 1.163 149 I CB 1.327 39.304 38.000 -0.037 0.000 1.316 149 I HN 0.391 nan 8.210 nan 0.000 0.454 150 G N 3.636 112.421 108.800 -0.026 0.000 2.705 150 G HA2 -0.055 3.905 3.960 0.000 0.000 0.193 150 G HA3 -0.055 3.905 3.960 0.000 0.000 0.193 150 G C 0.883 175.789 174.900 0.010 0.000 1.015 150 G CA -0.098 44.992 45.100 -0.017 0.000 0.743 150 G HN 1.214 nan 8.290 nan 0.000 0.476 151 G N 0.013 108.842 108.800 0.047 0.000 2.157 151 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 151 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 151 G C 0.185 175.161 174.900 0.127 0.000 0.979 151 G CA 0.907 46.079 45.100 0.120 0.000 0.650 151 G HN 0.819 nan 8.290 nan 0.000 0.529 152 K N 1.834 122.273 120.400 0.065 0.000 2.349 152 K HA 0.462 4.782 4.320 0.000 0.000 0.289 152 K C 0.540 177.155 176.600 0.026 0.000 1.064 152 K CA 0.832 57.136 56.287 0.029 0.000 0.947 152 K CB 0.594 33.088 32.500 -0.010 0.000 1.007 152 K HN 0.444 nan 8.250 nan 0.000 0.478 153 T N -0.437 114.121 114.554 0.006 0.000 2.906 153 T HA 0.853 5.203 4.350 0.000 0.000 0.295 153 T C -0.778 173.796 174.700 -0.210 0.000 1.061 153 T CA -0.799 61.285 62.100 -0.027 0.000 1.000 153 T CB 2.107 71.019 68.868 0.074 0.000 1.103 153 T HN 0.610 nan 8.240 nan 0.000 0.486 154 A N 1.473 124.128 122.820 -0.275 0.000 2.456 154 A HA 0.760 5.080 4.320 0.000 0.000 0.294 154 A C -1.565 175.830 177.584 -0.315 0.000 1.057 154 A CA -0.679 51.045 52.037 -0.521 0.000 0.623 154 A CB 0.325 19.102 19.000 -0.371 0.000 1.338 154 A HN 1.876 nan 8.150 nan 0.000 0.464 155 I N -2.116 118.269 120.570 -0.308 0.000 3.074 155 I HA 0.752 4.922 4.170 0.000 0.000 0.310 155 I C -1.514 174.538 176.117 -0.110 0.000 1.153 155 I CA -0.936 60.291 61.300 -0.122 0.000 0.993 155 I CB 2.290 40.282 38.000 -0.014 0.000 1.237 155 I HN 0.492 nan 8.210 nan 0.000 0.443 156 D N 1.850 122.214 120.400 -0.061 0.000 2.332 156 D HA 0.522 5.162 4.640 0.000 0.000 0.252 156 D C -0.619 175.660 176.300 -0.034 0.000 1.050 156 D CA -0.141 53.828 54.000 -0.052 0.000 0.970 156 D CB 2.057 42.834 40.800 -0.038 0.000 1.141 156 D HN 0.599 nan 8.370 nan 0.000 0.485 157 T N 0.780 115.315 114.554 -0.031 0.000 2.893 157 T HA 0.288 4.638 4.350 0.000 0.000 0.293 157 T C -1.910 172.781 174.700 -0.015 0.000 1.027 157 T CA -1.250 60.838 62.100 -0.020 0.000 0.988 157 T CB 2.339 71.193 68.868 -0.024 0.000 1.043 157 T HN 0.138 nan 8.240 nan 0.000 0.461 158 P HA -0.037 nan 4.420 nan 0.000 0.227 158 P C 0.955 178.252 177.300 -0.004 0.000 1.145 158 P CA 0.865 63.963 63.100 -0.004 0.000 0.769 158 P CB 0.288 31.988 31.700 -0.001 0.000 0.769 159 L N -2.093 119.125 121.223 -0.009 0.000 2.585 159 L HA 0.356 4.696 4.340 0.000 0.000 0.226 159 L C 1.198 178.058 176.870 -0.016 0.000 1.113 159 L CA 0.315 55.150 54.840 -0.009 0.000 0.876 159 L CB -0.005 42.048 42.059 -0.011 0.000 1.072 159 L HN 0.098 nan 8.230 nan 0.000 0.468 160 G N -0.487 108.300 108.800 -0.021 0.000 2.321 160 G HA2 0.151 4.111 3.960 0.000 0.000 0.298 160 G HA3 0.151 4.111 3.960 0.000 0.000 0.298 160 G C -1.680 173.197 174.900 -0.038 0.000 1.385 160 G CA -0.877 44.206 45.100 -0.029 0.000 0.856 160 G HN -0.165 nan 8.290 nan 0.000 0.584 161 K N 0.847 121.220 120.400 -0.044 0.000 2.123 161 K HA 0.460 4.780 4.320 0.000 0.000 0.259 161 K C 0.086 176.639 176.600 -0.078 0.000 0.960 161 K CA -0.792 55.463 56.287 -0.054 0.000 0.872 161 K CB 0.987 33.462 32.500 -0.042 0.000 1.079 161 K HN 0.523 nan 8.250 nan 0.000 0.440 162 N N 1.583 120.224 118.700 -0.097 0.000 2.708 162 N HA -0.210 4.530 4.740 0.000 0.000 0.249 162 N C 0.409 175.836 175.510 -0.139 0.000 1.097 162 N CA 0.559 53.530 53.050 -0.132 0.000 0.710 162 N CB -1.303 37.112 38.487 -0.121 0.000 1.032 162 N HN 0.576 nan 8.380 nan 0.000 0.551 163 L N -0.899 120.251 121.223 -0.121 0.000 2.240 163 L HA 0.075 4.416 4.340 0.000 0.000 0.211 163 L C 0.747 177.539 176.870 -0.131 0.000 1.106 163 L CA 0.926 55.702 54.840 -0.107 0.000 0.793 163 L CB 0.022 42.036 42.059 -0.074 0.000 0.927 163 L HN 0.147 nan 8.230 nan 0.000 0.446 164 I N -0.109 120.349 120.570 -0.186 0.000 2.447 164 I HA 0.609 4.779 4.170 0.000 0.000 0.287 164 I C 0.321 176.085 176.117 -0.589 0.000 1.023 164 I CA -0.100 61.056 61.300 -0.239 0.000 1.083 164 I CB 0.913 38.846 38.000 -0.113 0.000 1.245 164 I HN 0.027 nan 8.210 nan 0.000 0.434 165 G N 3.900 112.314 108.800 -0.643 0.000 2.450 165 G HA2 0.847 4.807 3.960 0.000 0.000 0.273 165 G HA3 0.847 4.807 3.960 0.000 0.000 0.273 165 G C -1.927 172.747 174.900 -0.377 0.000 1.221 165 G CA 0.202 44.631 45.100 -1.119 0.000 0.900 165 G HN 0.910 nan 8.290 nan 0.000 0.483 166 A N -1.393 121.325 122.820 -0.169 0.000 2.544 166 A HA 0.622 4.942 4.320 0.000 0.000 0.291 166 A C -1.978 175.667 177.584 0.102 0.000 1.055 166 A CA -0.516 51.555 52.037 0.056 0.000 0.651 166 A CB 0.868 19.979 19.000 0.186 0.000 1.296 166 A HN 0.961 nan 8.150 nan 0.000 0.431 167 I N 1.335 121.995 120.570 0.151 0.000 2.312 167 I HA 0.325 4.495 4.170 0.000 0.000 0.290 167 I C -0.734 175.604 176.117 0.368 0.000 1.008 167 I CA -0.230 61.181 61.300 0.185 0.000 1.226 167 I CB 0.528 38.599 38.000 0.118 0.000 1.371 167 I HN 0.692 nan 8.210 nan 0.000 0.468 168 W N 7.237 128.587 121.300 0.083 0.000 2.728 168 W HA 0.276 4.936 4.660 0.000 0.000 0.324 168 W C -0.703 175.959 176.519 0.238 0.000 1.012 168 W CA -0.724 56.699 57.345 0.130 0.000 1.279 168 W CB 1.738 31.248 29.460 0.084 0.000 1.289 168 W HN 0.418 nan 8.180 nan 0.000 0.418 169 Q N 5.860 125.604 119.800 -0.093 0.000 2.311 169 Q HA 0.155 4.495 4.340 0.000 0.000 0.272 169 Q C -1.919 173.917 176.000 -0.272 0.000 1.012 169 Q CA -1.494 54.225 55.803 -0.140 0.000 0.891 169 Q CB 0.598 29.216 28.738 -0.199 0.000 1.201 169 Q HN 0.247 nan 8.270 nan 0.000 0.391 170 P HA 0.099 nan 4.420 nan 0.000 0.274 170 P C 0.053 177.043 177.300 -0.516 0.000 1.231 170 P CA -0.176 62.384 63.100 -0.899 0.000 0.790 170 P CB 0.858 31.989 31.700 -0.948 0.000 0.951 171 T N 0.664 114.942 114.554 -0.460 0.000 2.951 171 T HA -0.007 4.343 4.350 0.000 0.000 0.268 171 T C 0.653 175.174 174.700 -0.298 0.000 1.073 171 T CA 1.306 63.230 62.100 -0.294 0.000 1.134 171 T CB -0.085 68.668 68.868 -0.191 0.000 0.884 171 T HN 0.436 nan 8.240 nan 0.000 0.479 172 K N 0.162 120.329 120.400 -0.387 0.000 2.546 172 K HA 0.539 4.859 4.320 0.000 0.000 0.264 172 K C -1.611 174.668 176.600 -0.535 0.000 0.937 172 K CA -0.569 55.416 56.287 -0.503 0.000 0.833 172 K CB 2.515 34.587 32.500 -0.713 0.000 1.378 172 K HN -0.021 nan 8.250 nan 0.000 0.432 173 I N 3.363 123.635 120.570 -0.497 0.000 2.595 173 I HA 0.224 4.394 4.170 0.000 0.000 0.275 173 I C -1.066 174.892 176.117 -0.265 0.000 1.092 173 I CA -0.737 60.368 61.300 -0.324 0.000 1.145 173 I CB 0.354 38.228 38.000 -0.210 0.000 1.276 173 I HN 0.425 nan 8.210 nan 0.000 0.497 174 Y N 5.713 125.963 120.300 -0.084 0.000 2.465 174 Y HA 0.319 4.869 4.550 0.000 0.000 0.331 174 Y C 0.500 176.380 175.900 -0.033 0.000 1.102 174 Y CA -0.177 57.890 58.100 -0.056 0.000 1.358 174 Y CB 0.511 38.961 38.460 -0.017 0.000 1.213 174 Y HN 0.361 nan 8.280 nan 0.000 0.525 175 I N 4.028 124.674 120.570 0.127 0.000 2.464 175 I HA 0.127 4.297 4.170 0.000 0.000 0.277 175 I C -0.611 175.525 176.117 0.031 0.000 1.040 175 I CA -0.537 60.794 61.300 0.050 0.000 1.153 175 I CB 0.861 38.847 38.000 -0.024 0.000 1.274 175 I HN 0.536 nan 8.210 nan 0.000 0.469 176 D N 6.833 127.280 120.400 0.079 0.000 2.396 176 D HA 0.216 4.856 4.640 0.000 0.000 0.225 176 D C 0.925 177.133 176.300 -0.153 0.000 1.121 176 D CA -0.242 53.718 54.000 -0.067 0.000 0.853 176 D CB 1.445 42.118 40.800 -0.212 0.000 1.043 176 D HN 0.443 nan 8.370 nan 0.000 0.500 177 L N 3.110 124.085 121.223 -0.413 0.000 2.265 177 L HA -0.120 4.220 4.340 0.000 0.000 0.215 177 L C 2.123 178.919 176.870 -0.124 0.000 1.117 177 L CA 0.824 55.344 54.840 -0.532 0.000 0.782 177 L CB -0.084 41.161 42.059 -1.357 0.000 0.914 177 L HN 0.460 nan 8.230 nan 0.000 0.441 178 E N -0.253 119.971 120.200 0.040 0.000 2.160 178 E HA -0.230 4.121 4.350 0.000 0.000 0.195 178 E C 2.034 178.746 176.600 0.186 0.000 0.991 178 E CA 1.084 57.653 56.400 0.282 0.000 0.810 178 E CB -0.174 29.596 29.700 0.115 0.000 0.742 178 E HN 0.410 nan 8.360 nan 0.000 0.466 179 F N 0.851 120.821 119.950 0.033 0.000 2.236 179 F HA -0.180 4.347 4.527 0.000 0.000 0.302 179 F C 2.014 177.892 175.800 0.130 0.000 1.073 179 F CA 0.918 58.864 58.000 -0.090 0.000 1.336 179 F CB -0.403 38.403 39.000 -0.324 0.000 1.040 179 F HN 0.014 nan 8.300 nan 0.000 0.507 180 L N -0.572 120.888 121.223 0.395 0.000 2.456 180 L HA -0.143 4.197 4.340 0.000 0.000 0.224 180 L C 2.047 179.288 176.870 0.619 0.000 1.148 180 L CA 0.760 55.895 54.840 0.492 0.000 0.825 180 L CB -0.624 41.722 42.059 0.478 0.000 0.937 180 L HN 0.216 nan 8.230 nan 0.000 0.450 181 E N 0.066 120.580 120.200 0.523 0.000 2.028 181 E HA -0.190 4.160 4.350 0.000 0.000 0.191 181 E C 2.138 178.880 176.600 0.236 0.000 0.988 181 E CA 1.942 58.519 56.400 0.295 0.000 0.799 181 E CB -0.126 29.723 29.700 0.249 0.000 0.755 181 E HN 0.541 nan 8.360 nan 0.000 0.447 182 T N -0.290 114.449 114.554 0.309 0.000 3.067 182 T HA 0.013 4.363 4.350 0.000 0.000 0.261 182 T C 0.896 175.737 174.700 0.236 0.000 1.110 182 T CA -0.294 61.958 62.100 0.254 0.000 1.113 182 T CB -0.201 68.852 68.868 0.307 0.000 0.917 182 T HN -0.057 nan 8.240 nan 0.000 0.499 183 L N 3.426 124.815 121.223 0.277 0.000 2.578 183 L HA 0.287 4.627 4.340 0.000 0.000 0.279 183 L C -2.491 174.504 176.870 0.209 0.000 1.227 183 L CA -1.537 53.442 54.840 0.232 0.000 0.900 183 L CB -0.121 42.091 42.059 0.255 0.000 1.144 183 L HN -0.036 nan 8.230 nan 0.000 0.496 184 P HA -0.003 nan 4.420 nan 0.000 0.265 184 P C 0.887 178.287 177.300 0.167 0.000 1.193 184 P CA -0.256 62.922 63.100 0.131 0.000 0.765 184 P CB 0.666 32.424 31.700 0.096 0.000 0.823 185 V N 4.227 124.223 119.914 0.137 0.000 2.278 185 V HA -0.301 3.819 4.120 0.000 0.000 0.251 185 V C 2.420 178.614 176.094 0.168 0.000 1.062 185 V CA 2.126 64.510 62.300 0.141 0.000 1.038 185 V CB -1.009 30.854 31.823 0.067 0.000 0.646 185 V HN 0.655 nan 8.190 nan 0.000 0.447 186 R N -0.272 120.299 120.500 0.119 0.000 2.105 186 R HA -0.189 4.151 4.340 0.000 0.000 0.239 186 R C 2.335 178.711 176.300 0.127 0.000 1.135 186 R CA 1.595 57.759 56.100 0.107 0.000 0.967 186 R CB -0.151 30.192 30.300 0.071 0.000 0.861 186 R HN 0.511 nan 8.270 nan 0.000 0.442 187 E N -0.007 120.273 120.200 0.133 0.000 2.072 187 E HA -0.188 4.163 4.350 0.000 0.000 0.191 187 E C 1.625 178.311 176.600 0.143 0.000 0.985 187 E CA 0.901 57.369 56.400 0.113 0.000 0.801 187 E CB -0.396 29.361 29.700 0.095 0.000 0.750 187 E HN 0.281 nan 8.360 nan 0.000 0.452 188 F N 1.681 121.675 119.950 0.074 0.000 2.026 188 F HA -0.173 4.354 4.527 0.000 0.000 0.296 188 F C 2.296 178.139 175.800 0.072 0.000 1.133 188 F CA 1.331 59.383 58.000 0.087 0.000 1.188 188 F CB -0.511 38.569 39.000 0.133 0.000 0.968 188 F HN -0.094 nan 8.300 nan 0.000 0.476 189 I N 0.464 121.327 120.570 0.488 0.000 2.315 189 I HA -0.381 3.789 4.170 0.000 0.000 0.251 189 I C 2.142 178.351 176.117 0.154 0.000 1.125 189 I CA 1.699 63.195 61.300 0.327 0.000 1.392 189 I CB -0.702 37.431 38.000 0.221 0.000 1.065 189 I HN 0.324 nan 8.210 nan 0.000 0.424 190 N N 1.351 120.115 118.700 0.107 0.000 2.080 190 N HA -0.130 4.610 4.740 0.000 0.000 0.189 190 N C 1.940 177.454 175.510 0.007 0.000 1.036 190 N CA 1.953 55.031 53.050 0.046 0.000 0.846 190 N CB -0.539 37.976 38.487 0.048 0.000 1.015 190 N HN 0.240 nan 8.380 nan 0.000 0.423 191 G N 0.237 109.017 108.800 -0.034 0.000 2.432 191 G HA2 -0.207 3.753 3.960 0.000 0.000 0.219 191 G HA3 -0.207 3.753 3.960 0.000 0.000 0.219 191 G C 1.424 176.255 174.900 -0.116 0.000 1.135 191 G CA 0.674 45.718 45.100 -0.093 0.000 0.767 191 G HN 0.226 nan 8.290 nan 0.000 0.550 192 M N 1.255 120.786 119.600 -0.115 0.000 2.260 192 M HA -0.072 4.408 4.480 0.000 0.000 0.261 192 M C 2.911 179.124 176.300 -0.146 0.000 1.066 192 M CA 1.093 56.307 55.300 -0.143 0.000 1.082 192 M CB -1.169 31.395 32.600 -0.060 0.000 1.388 192 M HN 0.353 nan 8.290 nan 0.000 0.419 193 A N 0.107 122.877 122.820 -0.083 0.000 1.873 193 A HA -0.192 4.128 4.320 0.000 0.000 0.218 193 A C 2.075 179.637 177.584 -0.038 0.000 1.193 193 A CA 1.743 53.734 52.037 -0.076 0.000 0.629 193 A CB -0.572 18.374 19.000 -0.089 0.000 0.826 193 A HN 0.416 nan 8.150 nan 0.000 0.447 194 E N -0.138 120.060 120.200 -0.004 0.000 2.038 194 E HA -0.145 4.206 4.350 0.000 0.000 0.195 194 E C 2.268 178.881 176.600 0.022 0.000 1.000 194 E CA 1.383 57.817 56.400 0.057 0.000 0.803 194 E CB -0.988 28.752 29.700 0.066 0.000 0.750 194 E HN 0.378 nan 8.360 nan 0.000 0.448 195 V N 1.909 121.792 119.914 -0.050 0.000 2.250 195 V HA -0.300 3.820 4.120 0.000 0.000 0.250 195 V C 2.489 178.534 176.094 -0.082 0.000 1.060 195 V CA 1.977 64.225 62.300 -0.086 0.000 1.030 195 V CB -0.589 31.136 31.823 -0.163 0.000 0.643 195 V HN 0.217 nan 8.190 nan 0.000 0.445 196 I N -0.496 120.005 120.570 -0.115 0.000 2.179 196 I HA -0.259 3.911 4.170 0.000 0.000 0.242 196 I C 2.626 178.817 176.117 0.124 0.000 1.088 196 I CA 1.910 63.160 61.300 -0.085 0.000 1.357 196 I CB -0.548 37.375 38.000 -0.129 0.000 1.051 196 I HN 0.321 nan 8.210 nan 0.000 0.409 197 K N 0.835 121.348 120.400 0.189 0.000 2.034 197 K HA -0.257 4.063 4.320 0.000 0.000 0.214 197 K C 2.074 178.814 176.600 0.234 0.000 1.051 197 K CA 2.510 59.021 56.287 0.373 0.000 0.931 197 K CB -0.294 32.396 32.500 0.316 0.000 0.715 197 K HN 0.233 nan 8.250 nan 0.000 0.446 198 T N 0.798 115.416 114.554 0.106 0.000 2.544 198 T HA -0.261 4.089 4.350 0.000 0.000 0.264 198 T C 1.864 176.486 174.700 -0.130 0.000 1.096 198 T CA 2.161 64.244 62.100 -0.027 0.000 1.181 198 T CB -0.596 68.265 68.868 -0.012 0.000 0.864 198 T HN 0.531 nan 8.240 nan 0.000 0.415 199 A N 1.479 124.275 122.820 -0.040 0.000 1.892 199 A HA -0.008 4.313 4.320 0.000 0.000 0.218 199 A C 2.661 180.274 177.584 0.049 0.000 1.188 199 A CA 2.387 54.426 52.037 0.005 0.000 0.631 199 A CB -1.320 17.722 19.000 0.070 0.000 0.822 199 A HN 0.596 nan 8.150 nan 0.000 0.447 200 A N 0.115 123.022 122.820 0.146 0.000 2.032 200 A HA -0.103 4.217 4.320 0.000 0.000 0.221 200 A C 1.912 179.328 177.584 -0.280 0.000 1.165 200 A CA 1.643 53.669 52.037 -0.019 0.000 0.645 200 A CB -0.798 18.187 19.000 -0.024 0.000 0.807 200 A HN 1.143 nan 8.150 nan 0.000 0.453 201 I N -3.755 116.678 120.570 -0.229 0.000 3.976 201 I HA 0.221 4.391 4.170 0.000 0.000 0.337 201 I C 1.198 177.220 176.117 -0.158 0.000 1.359 201 I CA 0.823 61.984 61.300 -0.232 0.000 1.098 201 I CB 0.407 38.315 38.000 -0.153 0.000 1.027 201 I HN 0.223 nan 8.210 nan 0.000 0.394 202 S N -0.384 115.204 115.700 -0.186 0.000 3.325 202 S HA 0.230 4.700 4.470 0.000 0.000 0.254 202 S C 0.694 175.257 174.600 -0.062 0.000 1.084 202 S CA 0.113 58.234 58.200 -0.133 0.000 0.786 202 S CB 0.276 63.242 63.200 -0.390 0.000 0.849 202 S HN 0.297 nan 8.310 nan 0.000 0.483 203 S N 0.685 116.348 115.700 -0.061 0.000 2.594 203 S HA 0.452 4.922 4.470 0.000 0.000 0.296 203 S C 0.298 174.905 174.600 0.012 0.000 1.124 203 S CA -0.495 57.695 58.200 -0.018 0.000 1.011 203 S CB 1.774 64.971 63.200 -0.006 0.000 1.016 203 S HN 0.320 nan 8.310 nan 0.000 0.485 204 E N 3.264 123.462 120.200 -0.004 0.000 2.072 204 E HA -0.133 4.218 4.350 0.000 0.000 0.191 204 E C 1.008 177.648 176.600 0.067 0.000 0.985 204 E CA 1.576 57.977 56.400 0.001 0.000 0.801 204 E CB 0.036 29.716 29.700 -0.034 0.000 0.750 204 E HN 0.803 nan 8.360 nan 0.000 0.452 205 E N 0.793 121.021 120.200 0.047 0.000 2.085 205 E HA -0.210 4.140 4.350 0.000 0.000 0.194 205 E C 1.918 178.566 176.600 0.080 0.000 0.994 205 E CA 1.515 57.949 56.400 0.057 0.000 0.801 205 E CB -0.243 29.476 29.700 0.032 0.000 0.743 205 E HN 0.170 nan 8.360 nan 0.000 0.453 206 E N -0.038 120.206 120.200 0.073 0.000 2.051 206 E HA -0.178 4.172 4.350 0.000 0.000 0.192 206 E C 1.705 178.367 176.600 0.104 0.000 0.991 206 E CA 0.958 57.397 56.400 0.066 0.000 0.799 206 E CB -0.424 29.297 29.700 0.036 0.000 0.748 206 E HN 0.293 nan 8.360 nan 0.000 0.449 207 F N 0.853 120.798 119.950 -0.008 0.000 2.095 207 F HA -0.209 4.318 4.527 0.000 0.000 0.298 207 F C 2.175 177.998 175.800 0.039 0.000 1.104 207 F CA 2.141 60.146 58.000 0.009 0.000 1.232 207 F CB -0.807 38.190 39.000 -0.006 0.000 0.987 207 F HN 0.020 nan 8.300 nan 0.000 0.475 208 T N 0.715 115.479 114.554 0.350 0.000 2.684 208 T HA -0.228 4.122 4.350 0.000 0.000 0.267 208 T C 2.236 177.009 174.700 0.122 0.000 1.036 208 T CA 1.624 63.867 62.100 0.238 0.000 1.148 208 T CB -1.024 67.940 68.868 0.159 0.000 0.863 208 T HN 0.382 nan 8.240 nan 0.000 0.436 209 A N 1.424 124.297 122.820 0.089 0.000 1.892 209 A HA -0.088 4.232 4.320 0.000 0.000 0.218 209 A C 2.347 179.967 177.584 0.060 0.000 1.188 209 A CA 1.499 53.574 52.037 0.063 0.000 0.631 209 A CB -1.088 17.944 19.000 0.052 0.000 0.822 209 A HN 0.475 nan 8.150 nan 0.000 0.447 210 L N -0.725 120.516 121.223 0.030 0.000 1.978 210 L HA -0.314 4.026 4.340 0.000 0.000 0.218 210 L C 2.719 179.665 176.870 0.126 0.000 1.075 210 L CA 2.179 57.047 54.840 0.046 0.000 0.767 210 L CB -0.827 41.134 42.059 -0.164 0.000 0.890 210 L HN 0.536 nan 8.230 nan 0.000 0.434 211 E N 0.012 120.232 120.200 0.034 0.000 2.026 211 E HA -0.305 4.045 4.350 0.000 0.000 0.206 211 E C 2.004 178.631 176.600 0.044 0.000 1.028 211 E CA 1.990 58.428 56.400 0.063 0.000 0.845 211 E CB -0.295 29.465 29.700 0.101 0.000 0.772 211 E HN 0.535 nan 8.360 nan 0.000 0.462 212 E N 0.495 120.725 120.200 0.050 0.000 2.187 212 E HA -0.212 4.138 4.350 0.000 0.000 0.199 212 E C 1.672 178.280 176.600 0.014 0.000 1.004 212 E CA 1.246 57.664 56.400 0.031 0.000 0.813 212 E CB -0.288 29.436 29.700 0.041 0.000 0.736 212 E HN 0.333 nan 8.360 nan 0.000 0.468 213 N N 0.263 118.984 118.700 0.035 0.000 2.494 213 N HA 0.004 4.744 4.740 0.000 0.000 0.182 213 N C 1.678 177.165 175.510 -0.039 0.000 1.076 213 N CA 0.160 53.231 53.050 0.034 0.000 0.908 213 N CB 0.022 38.564 38.487 0.092 0.000 0.967 213 N HN 0.099 nan 8.380 nan 0.000 0.449 214 A N 2.452 125.174 122.820 -0.163 0.000 1.877 214 A HA -0.324 3.996 4.320 0.000 0.000 0.218 214 A C 2.070 179.449 177.584 -0.340 0.000 1.301 214 A CA 1.773 53.478 52.037 -0.552 0.000 0.699 214 A CB -1.000 17.674 19.000 -0.543 0.000 0.844 214 A HN 0.320 nan 8.150 nan 0.000 0.464 215 E N -0.936 119.139 120.200 -0.207 0.000 2.108 215 E HA -0.254 4.096 4.350 0.000 0.000 0.203 215 E C 2.132 178.681 176.600 -0.086 0.000 1.022 215 E CA 2.374 58.697 56.400 -0.128 0.000 0.823 215 E CB -0.575 29.078 29.700 -0.078 0.000 0.744 215 E HN 0.652 nan 8.360 nan 0.000 0.456 216 T N 1.727 116.249 114.554 -0.053 0.000 2.595 216 T HA -0.167 4.183 4.350 0.000 0.000 0.264 216 T C 2.147 176.856 174.700 0.015 0.000 1.058 216 T CA 1.852 63.949 62.100 -0.005 0.000 1.166 216 T CB -0.404 68.477 68.868 0.022 0.000 0.863 216 T HN 0.202 nan 8.240 nan 0.000 0.415 217 I N 0.532 121.117 120.570 0.025 0.000 2.163 217 I HA -0.161 4.009 4.170 0.000 0.000 0.243 217 I C 2.426 178.529 176.117 -0.022 0.000 1.085 217 I CA 0.897 62.239 61.300 0.069 0.000 1.347 217 I CB -0.417 37.681 38.000 0.163 0.000 1.044 217 I HN 0.151 nan 8.210 nan 0.000 0.408 218 L N 1.077 122.240 121.223 -0.100 0.000 2.013 218 L HA -0.256 4.084 4.340 0.000 0.000 0.212 218 L C 2.417 179.222 176.870 -0.108 0.000 1.073 218 L CA 1.923 56.679 54.840 -0.141 0.000 0.753 218 L CB -0.890 41.068 42.059 -0.169 0.000 0.890 218 L HN 0.117 nan 8.230 nan 0.000 0.432 219 K N -1.113 119.243 120.400 -0.073 0.000 2.001 219 K HA -0.224 4.096 4.320 0.000 0.000 0.214 219 K C 2.017 178.584 176.600 -0.055 0.000 1.050 219 K CA 1.711 57.965 56.287 -0.055 0.000 0.934 219 K CB -0.425 32.054 32.500 -0.036 0.000 0.718 219 K HN 0.454 nan 8.250 nan 0.000 0.443 220 A N 0.618 123.428 122.820 -0.016 0.000 2.009 220 A HA -0.197 4.123 4.320 0.000 0.000 0.222 220 A C 2.238 179.741 177.584 -0.135 0.000 1.175 220 A CA 1.987 54.009 52.037 -0.026 0.000 0.651 220 A CB -0.692 18.431 19.000 0.205 0.000 0.815 220 A HN 0.178 nan 8.150 nan 0.000 0.459 221 V N -0.700 119.149 119.914 -0.109 0.000 2.249 221 V HA -0.185 3.935 4.120 0.000 0.000 0.239 221 V C 2.532 178.552 176.094 -0.124 0.000 1.038 221 V CA 1.980 64.171 62.300 -0.181 0.000 1.005 221 V CB -0.755 30.833 31.823 -0.392 0.000 0.646 221 V HN 0.531 nan 8.190 nan 0.000 0.455 222 R N -0.058 120.381 120.500 -0.102 0.000 2.139 222 R HA -0.127 4.213 4.340 0.000 0.000 0.243 222 R C 1.511 177.776 176.300 -0.058 0.000 1.145 222 R CA 0.586 56.648 56.100 -0.063 0.000 0.976 222 R CB -0.315 29.953 30.300 -0.053 0.000 0.866 222 R HN 0.382 nan 8.270 nan 0.000 0.449 223 R N 2.417 122.874 120.500 -0.071 0.000 2.583 223 R HA -0.108 4.232 4.340 0.000 0.000 0.274 223 R C -0.460 175.799 176.300 -0.067 0.000 0.998 223 R CA 0.523 56.582 56.100 -0.067 0.000 1.081 223 R CB 0.351 30.605 30.300 -0.078 0.000 0.940 223 R HN 0.115 nan 8.270 nan 0.000 0.413 224 E N 4.661 124.831 120.200 -0.051 0.000 1.963 224 E HA 0.107 4.457 4.350 0.000 0.000 0.274 224 E C -0.809 175.761 176.600 -0.050 0.000 1.061 224 E CA -0.589 55.785 56.400 -0.043 0.000 0.847 224 E CB 0.879 30.561 29.700 -0.029 0.000 1.083 224 E HN 0.389 nan 8.360 nan 0.000 0.402 225 V N 5.139 125.016 119.914 -0.062 0.000 2.485 225 V HA -0.021 4.099 4.120 0.000 0.000 0.287 225 V C 0.949 177.015 176.094 -0.047 0.000 1.022 225 V CA 0.014 62.275 62.300 -0.065 0.000 1.067 225 V CB 0.316 32.091 31.823 -0.081 0.000 0.967 225 V HN 0.777 nan 8.190 nan 0.000 0.479 226 T N 5.243 119.770 114.554 -0.046 0.000 2.802 226 T HA 0.245 4.595 4.350 0.000 0.000 0.305 226 T C -1.961 172.712 174.700 -0.044 0.000 1.053 226 T CA -1.163 60.913 62.100 -0.040 0.000 1.058 226 T CB 0.259 69.104 68.868 -0.038 0.000 0.988 226 T HN 0.643 nan 8.240 nan 0.000 0.539 227 P HA 0.392 nan 4.420 nan 0.000 0.264 227 P C 0.690 177.951 177.300 -0.064 0.000 1.193 227 P CA 0.618 63.691 63.100 -0.044 0.000 0.763 227 P CB -0.122 31.557 31.700 -0.034 0.000 0.810 231 R N -0.099 120.388 120.500 -0.022 0.000 2.062 231 R HA 0.046 4.386 4.340 0.000 0.000 0.226 231 R C 0.666 176.686 176.300 -0.467 0.000 1.125 231 R CA 1.480 57.374 56.100 -0.343 0.000 0.966 231 R CB 0.060 29.988 30.300 -0.620 0.000 0.861 231 R HN 0.197 nan 8.270 nan 0.000 0.433 232 F N 1.401 121.376 119.950 0.042 0.000 2.639 232 F HA 0.215 4.742 4.527 0.000 0.000 0.300 232 F C 0.133 175.902 175.800 -0.052 0.000 1.109 232 F CA -0.432 57.576 58.000 0.014 0.000 1.335 232 F CB -0.108 38.943 39.000 0.085 0.000 1.014 232 F HN 0.022 nan 8.300 nan 0.000 0.537 233 E N 1.121 121.350 120.200 0.048 0.000 2.603 233 E HA 0.239 4.589 4.350 0.000 0.000 0.242 233 E C 1.275 177.894 176.600 0.031 0.000 1.083 233 E CA 1.008 57.416 56.400 0.014 0.000 0.950 233 E CB -0.219 29.485 29.700 0.007 0.000 0.952 233 E HN 0.622 nan 8.360 nan 0.000 0.498 234 G N 3.349 112.169 108.800 0.033 0.000 2.278 234 G HA2 -0.258 3.702 3.960 0.000 0.000 0.210 234 G HA3 -0.258 3.702 3.960 0.000 0.000 0.210 234 G C 0.863 175.804 174.900 0.069 0.000 1.000 234 G CA 0.253 45.379 45.100 0.043 0.000 0.635 234 G HN 0.596 nan 8.290 nan 0.000 0.495 235 T N 0.155 114.776 114.554 0.112 0.000 3.084 235 T HA 0.374 4.724 4.350 0.000 0.000 0.270 235 T C 1.749 176.538 174.700 0.149 0.000 1.008 235 T CA 1.239 63.421 62.100 0.136 0.000 0.900 235 T CB 0.067 69.049 68.868 0.189 0.000 1.084 235 T HN 0.282 nan 8.240 nan 0.000 0.538 236 E N 1.425 121.706 120.200 0.135 0.000 2.086 236 E HA -0.166 4.184 4.350 0.000 0.000 0.200 236 E C 2.149 178.882 176.600 0.222 0.000 1.012 236 E CA 1.680 58.200 56.400 0.199 0.000 0.812 236 E CB 0.012 29.748 29.700 0.060 0.000 0.743 236 E HN 0.517 nan 8.360 nan 0.000 0.453 237 E N 0.041 120.324 120.200 0.138 0.000 2.072 237 E HA -0.121 4.229 4.350 0.000 0.000 0.190 237 E C 2.219 178.871 176.600 0.087 0.000 0.982 237 E CA 0.672 57.137 56.400 0.108 0.000 0.803 237 E CB -0.258 29.489 29.700 0.079 0.000 0.755 237 E HN 0.245 nan 8.360 nan 0.000 0.453 238 I N 1.219 121.840 120.570 0.084 0.000 2.163 238 I HA -0.252 3.918 4.170 0.000 0.000 0.243 238 I C 2.444 178.604 176.117 0.071 0.000 1.085 238 I CA 0.819 62.163 61.300 0.073 0.000 1.347 238 I CB -0.698 37.348 38.000 0.077 0.000 1.044 238 I HN 0.071 nan 8.210 nan 0.000 0.408 239 L N 0.584 121.851 121.223 0.074 0.000 1.973 239 L HA -0.178 4.163 4.340 0.000 0.000 0.208 239 L C 2.518 179.391 176.870 0.004 0.000 1.073 239 L CA 1.921 56.779 54.840 0.030 0.000 0.746 239 L CB -0.845 41.183 42.059 -0.052 0.000 0.891 239 L HN 0.160 nan 8.230 nan 0.000 0.433 240 K N -0.613 119.807 120.400 0.032 0.000 2.089 240 K HA -0.267 4.053 4.320 0.000 0.000 0.210 240 K C 1.872 178.465 176.600 -0.012 0.000 1.048 240 K CA 1.664 57.939 56.287 -0.020 0.000 0.926 240 K CB -0.325 32.200 32.500 0.041 0.000 0.714 240 K HN 0.527 nan 8.250 nan 0.000 0.448 241 A N 1.655 124.486 122.820 0.020 0.000 1.828 241 A HA -0.182 4.138 4.320 0.000 0.000 0.215 241 A C 2.030 179.617 177.584 0.005 0.000 1.203 241 A CA 1.573 53.620 52.037 0.017 0.000 0.614 241 A CB -0.631 18.387 19.000 0.031 0.000 0.844 241 A HN 0.263 nan 8.150 nan 0.000 0.445 242 R N -0.261 120.247 120.500 0.012 0.000 2.134 242 R HA -0.186 4.154 4.340 0.000 0.000 0.248 242 R C 2.024 178.309 176.300 -0.026 0.000 1.143 242 R CA 1.857 57.958 56.100 0.003 0.000 0.957 242 R CB -1.248 29.069 30.300 0.028 0.000 0.867 242 R HN 0.695 nan 8.270 nan 0.000 0.441 243 I N 0.654 121.198 120.570 -0.043 0.000 2.163 243 I HA -0.246 3.924 4.170 0.000 0.000 0.240 243 I C 2.308 178.392 176.117 -0.056 0.000 1.081 243 I CA 1.052 62.307 61.300 -0.075 0.000 1.353 243 I CB -0.258 37.672 38.000 -0.117 0.000 1.054 243 I HN 0.053 nan 8.210 nan 0.000 0.407 244 L N 0.443 121.638 121.223 -0.046 0.000 2.265 244 L HA -0.180 4.160 4.340 0.000 0.000 0.215 244 L C 2.795 179.662 176.870 -0.005 0.000 1.117 244 L CA 0.880 55.703 54.840 -0.028 0.000 0.782 244 L CB -0.800 41.244 42.059 -0.023 0.000 0.914 244 L HN 0.255 nan 8.230 nan 0.000 0.441 245 A N -0.441 122.377 122.820 -0.003 0.000 1.883 245 A HA -0.266 4.055 4.320 0.000 0.000 0.217 245 A C 2.581 180.186 177.584 0.035 0.000 1.186 245 A CA 2.300 54.345 52.037 0.012 0.000 0.624 245 A CB -0.709 18.292 19.000 0.002 0.000 0.822 245 A HN 0.368 nan 8.150 nan 0.000 0.444 246 S N -0.725 114.985 115.700 0.016 0.000 2.338 246 S HA -0.002 4.468 4.470 0.000 0.000 0.218 246 S C 2.276 176.919 174.600 0.070 0.000 1.032 246 S CA 1.650 59.873 58.200 0.039 0.000 0.999 246 S CB -0.646 62.550 63.200 -0.006 0.000 0.905 246 S HN 0.897 nan 8.310 nan 0.000 0.439 247 A N 2.010 124.843 122.820 0.023 0.000 1.884 247 A HA -0.211 4.109 4.320 0.000 0.000 0.219 247 A C 2.114 179.724 177.584 0.042 0.000 1.197 247 A CA 2.387 54.433 52.037 0.016 0.000 0.637 247 A CB -1.047 17.942 19.000 -0.018 0.000 0.827 247 A HN 0.571 nan 8.150 nan 0.000 0.450 248 R N -0.822 119.704 120.500 0.045 0.000 2.112 248 R HA -0.227 4.113 4.340 0.000 0.000 0.242 248 R C 2.265 178.628 176.300 0.105 0.000 1.137 248 R CA 2.396 58.528 56.100 0.053 0.000 0.944 248 R CB -0.948 29.376 30.300 0.039 0.000 0.857 248 R HN 0.804 nan 8.270 nan 0.000 0.435 249 H N -0.102 119.001 119.070 0.055 0.000 2.290 249 H HA -0.172 4.384 4.556 0.000 0.000 0.298 249 H C 1.861 177.275 175.328 0.143 0.000 1.087 249 H CA 2.368 58.492 56.048 0.126 0.000 1.291 249 H CB -0.052 29.768 29.762 0.096 0.000 1.369 249 H HN 0.120 nan 8.280 nan 0.000 0.492 250 K N 0.931 121.412 120.400 0.135 0.000 2.074 250 K HA -0.123 4.197 4.320 0.000 0.000 0.209 250 K C 2.274 178.860 176.600 -0.024 0.000 1.048 250 K CA 1.657 57.969 56.287 0.042 0.000 0.926 250 K CB -0.623 31.910 32.500 0.055 0.000 0.713 250 K HN 0.314 nan 8.250 nan 0.000 0.444 251 A N -0.232 122.591 122.820 0.006 0.000 1.902 251 A HA -0.171 4.149 4.320 0.000 0.000 0.217 251 A C 2.214 179.801 177.584 0.004 0.000 1.181 251 A CA 1.686 53.720 52.037 -0.005 0.000 0.623 251 A CB -1.057 17.947 19.000 0.008 0.000 0.818 251 A HN 0.592 nan 8.150 nan 0.000 0.443 252 Y N 0.805 121.024 120.300 -0.136 0.000 2.114 252 Y HA -0.172 4.378 4.550 0.000 0.000 0.284 252 Y C 2.251 178.040 175.900 -0.186 0.000 1.143 252 Y CA 1.993 59.998 58.100 -0.158 0.000 1.135 252 Y CB -0.696 37.651 38.460 -0.188 0.000 0.980 252 Y HN 0.032 nan 8.280 nan 0.000 0.499 253 V N -0.423 119.195 119.914 -0.492 0.000 2.594 253 V HA -0.277 3.844 4.120 0.000 0.000 0.253 253 V C 2.355 178.263 176.094 -0.310 0.000 1.069 253 V CA 1.645 63.621 62.300 -0.540 0.000 1.082 253 V CB -0.758 30.836 31.823 -0.381 0.000 0.680 253 V HN 0.404 nan 8.190 nan 0.000 0.469 254 V N -0.542 119.252 119.914 -0.199 0.000 2.488 254 V HA -0.131 3.989 4.120 0.000 0.000 0.246 254 V C 2.335 178.352 176.094 -0.127 0.000 1.046 254 V CA 2.006 64.228 62.300 -0.130 0.000 1.053 254 V CB -0.184 31.588 31.823 -0.084 0.000 0.679 254 V HN 0.562 nan 8.190 nan 0.000 0.458 255 S N 0.337 115.958 115.700 -0.131 0.000 2.496 255 S HA 0.122 4.593 4.470 0.000 0.000 0.224 255 S C 1.719 176.242 174.600 -0.129 0.000 0.996 255 S CA 0.792 58.933 58.200 -0.099 0.000 0.927 255 S CB -0.032 63.139 63.200 -0.047 0.000 0.774 255 S HN 0.572 nan 8.310 nan 0.000 0.524 256 A N 1.855 124.535 122.820 -0.232 0.000 2.411 256 A HA 0.411 4.731 4.320 0.000 0.000 0.251 256 A C 0.388 177.865 177.584 -0.178 0.000 1.317 256 A CA 0.220 52.111 52.037 -0.244 0.000 0.904 256 A CB -0.786 17.938 19.000 -0.460 0.000 0.993 256 A HN 0.596 nan 8.150 nan 0.000 0.504 262 G N 0.035 108.811 108.800 -0.039 0.000 2.174 262 G HA2 0.177 4.137 3.960 0.000 0.000 0.070 262 G HA3 0.177 4.137 3.960 0.000 0.000 0.070 262 G C 0.910 175.785 174.900 -0.041 0.000 1.120 262 G CA 0.230 45.306 45.100 -0.040 0.000 1.194 262 G HN 1.088 nan 8.290 nan 0.000 0.435 263 L N 1.284 122.471 121.223 -0.059 0.000 2.230 263 L HA -0.043 4.298 4.340 0.000 0.000 0.217 263 L C 2.498 179.335 176.870 -0.055 0.000 1.090 263 L CA 3.093 57.894 54.840 -0.064 0.000 0.771 263 L CB -0.186 41.790 42.059 -0.137 0.000 0.892 263 L HN 0.577 nan 8.230 nan 0.000 0.438 264 R N -1.190 119.271 120.500 -0.066 0.000 2.275 264 R HA -0.034 4.306 4.340 0.000 0.000 0.199 264 R C 1.687 177.978 176.300 -0.016 0.000 0.989 264 R CA 0.632 56.701 56.100 -0.052 0.000 1.016 264 R CB -0.081 30.177 30.300 -0.070 0.000 0.918 264 R HN 0.485 nan 8.270 nan 0.000 0.473 265 N N 0.619 119.317 118.700 -0.003 0.000 2.331 265 N HA -0.085 4.655 4.740 0.000 0.000 0.180 265 N C 1.475 177.018 175.510 0.056 0.000 1.019 265 N CA 0.744 53.805 53.050 0.019 0.000 0.881 265 N CB 0.043 38.542 38.487 0.020 0.000 0.972 265 N HN 0.272 nan 8.380 nan 0.000 0.435 266 L N 0.524 121.785 121.223 0.065 0.000 2.353 266 L HA -0.075 4.265 4.340 0.000 0.000 0.220 266 L C 1.706 178.668 176.870 0.152 0.000 1.133 266 L CA 0.538 55.443 54.840 0.109 0.000 0.798 266 L CB -0.382 41.733 42.059 0.094 0.000 0.922 266 L HN 0.103 nan 8.230 nan 0.000 0.445 267 L N -0.611 120.674 121.223 0.104 0.000 2.552 267 L HA -0.070 4.270 4.340 0.000 0.000 0.227 267 L C 1.090 177.959 176.870 -0.001 0.000 1.146 267 L CA 0.479 55.369 54.840 0.083 0.000 0.858 267 L CB -0.332 41.744 42.059 0.028 0.000 0.969 267 L HN 0.235 nan 8.230 nan 0.000 0.451 268 N N -1.041 117.682 118.700 0.039 0.000 2.295 268 N HA -0.012 4.728 4.740 0.000 0.000 0.221 268 N C -0.312 175.359 175.510 0.268 0.000 1.129 268 N CA -0.318 52.740 53.050 0.014 0.000 0.836 268 N CB 0.093 38.612 38.487 0.054 0.000 1.040 268 N HN 0.192 nan 8.380 nan 0.000 0.494 269 W N 0.615 122.003 121.300 0.147 0.000 2.210 269 W HA 0.336 4.996 4.660 0.000 0.000 0.330 269 W C 1.377 178.014 176.519 0.197 0.000 1.334 269 W CA 0.983 58.416 57.345 0.146 0.000 1.227 269 W CB 0.131 29.652 29.460 0.102 0.000 1.178 269 W HN 0.281 nan 8.180 nan 0.000 0.560 270 G N 3.153 111.558 108.800 -0.657 0.000 2.284 270 G HA2 -0.462 3.498 3.960 0.000 0.000 0.261 270 G HA3 -0.462 3.498 3.960 0.000 0.000 0.261 270 G C 0.977 175.628 174.900 -0.416 0.000 0.997 270 G CA 0.902 45.573 45.100 -0.715 0.000 0.621 270 G HN 0.712 nan 8.290 nan 0.000 0.534 271 H N 0.347 119.266 119.070 -0.252 0.000 2.403 271 H HA 0.226 4.782 4.556 0.000 0.000 0.298 271 H C 2.830 178.131 175.328 -0.045 0.000 1.059 271 H CA 1.696 57.596 56.048 -0.248 0.000 1.363 271 H CB -0.358 29.413 29.762 0.015 0.000 1.410 271 H HN 0.390 nan 8.280 nan 0.000 0.528 272 S N -0.186 115.606 115.700 0.152 0.000 2.381 272 S HA -0.188 4.282 4.470 0.000 0.000 0.230 272 S C 2.014 176.645 174.600 0.052 0.000 1.052 272 S CA 1.750 60.026 58.200 0.126 0.000 1.068 272 S CB -0.302 62.946 63.200 0.080 0.000 0.918 272 S HN 0.338 nan 8.310 nan 0.000 0.448 273 I N 0.129 120.671 120.570 -0.046 0.000 2.703 273 I HA 0.068 4.238 4.170 0.000 0.000 0.259 273 I C 2.601 178.632 176.117 -0.142 0.000 1.151 273 I CA 0.627 61.880 61.300 -0.079 0.000 1.470 273 I CB -0.765 37.172 38.000 -0.104 0.000 1.112 273 I HN 0.392 nan 8.210 nan 0.000 0.437 274 G N 0.995 109.628 108.800 -0.278 0.000 2.476 274 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 274 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 274 G C 1.493 176.184 174.900 -0.348 0.000 1.164 274 G CA 0.907 45.752 45.100 -0.425 0.000 0.768 274 G HN 0.368 nan 8.290 nan 0.000 0.560 275 H N 0.669 119.679 119.070 -0.101 0.000 2.389 275 H HA 0.051 4.607 4.556 0.000 0.000 0.299 275 H C 2.927 178.238 175.328 -0.027 0.000 1.081 275 H CA 1.144 57.175 56.048 -0.028 0.000 1.345 275 H CB -0.463 29.315 29.762 0.027 0.000 1.393 275 H HN 0.415 nan 8.280 nan 0.000 0.520 276 A N 1.114 123.976 122.820 0.070 0.000 1.898 276 A HA -0.092 4.228 4.320 0.000 0.000 0.216 276 A C 2.663 180.257 177.584 0.018 0.000 1.181 276 A CA 1.006 53.065 52.037 0.037 0.000 0.620 276 A CB -0.660 18.352 19.000 0.020 0.000 0.819 276 A HN 0.250 nan 8.150 nan 0.000 0.442 277 I N -0.830 119.727 120.570 -0.022 0.000 2.163 277 I HA -0.246 3.924 4.170 0.000 0.000 0.240 277 I C 2.537 178.640 176.117 -0.023 0.000 1.081 277 I CA 1.769 63.048 61.300 -0.035 0.000 1.353 277 I CB -0.392 37.557 38.000 -0.084 0.000 1.054 277 I HN 0.503 nan 8.210 nan 0.000 0.407 278 E N 1.635 121.812 120.200 -0.038 0.000 2.068 278 E HA -0.323 4.027 4.350 0.000 0.000 0.207 278 E C 2.090 178.711 176.600 0.036 0.000 1.032 278 E CA 2.324 58.724 56.400 -0.001 0.000 0.839 278 E CB -0.292 29.435 29.700 0.045 0.000 0.758 278 E HN 0.433 nan 8.360 nan 0.000 0.457 279 A N 0.134 122.986 122.820 0.052 0.000 1.958 279 A HA -0.213 4.107 4.320 0.000 0.000 0.221 279 A C 2.331 179.940 177.584 0.043 0.000 1.178 279 A CA 1.978 54.046 52.037 0.051 0.000 0.642 279 A CB -0.706 18.326 19.000 0.052 0.000 0.816 279 A HN 0.443 nan 8.150 nan 0.000 0.453 280 I N -1.046 119.545 120.570 0.036 0.000 2.385 280 I HA -0.084 4.086 4.170 0.000 0.000 0.244 280 I C 1.901 178.027 176.117 0.015 0.000 1.089 280 I CA 0.696 62.014 61.300 0.031 0.000 1.410 280 I CB -0.283 37.738 38.000 0.036 0.000 1.117 280 I HN 0.199 nan 8.210 nan 0.000 0.429 281 L N 0.143 121.369 121.223 0.005 0.000 2.552 281 L HA 0.012 4.352 4.340 0.000 0.000 0.227 281 L C 1.289 178.160 176.870 0.000 0.000 1.146 281 L CA 0.201 55.038 54.840 -0.005 0.000 0.858 281 L CB -0.779 41.270 42.059 -0.016 0.000 0.969 281 L HN 0.211 nan 8.230 nan 0.000 0.451 282 T N 1.302 115.863 114.554 0.012 0.000 2.913 282 T HA 0.180 4.530 4.350 0.000 0.000 0.297 282 T C -1.595 173.112 174.700 0.013 0.000 1.029 282 T CA -1.280 60.831 62.100 0.018 0.000 1.104 282 T CB 1.189 70.077 68.868 0.033 0.000 0.964 282 T HN 0.011 nan 8.240 nan 0.000 0.532 283 P HA 0.184 nan 4.420 nan 0.000 0.268 283 P C 0.511 177.817 177.300 0.010 0.000 1.329 283 P CA 0.052 63.161 63.100 0.014 0.000 0.899 283 P CB 0.483 32.190 31.700 0.012 0.000 1.378 284 Q N -0.126 119.676 119.800 0.004 0.000 2.167 284 Q HA 0.013 4.353 4.340 0.000 0.000 0.202 284 Q C 0.956 176.958 176.000 0.003 0.000 0.970 284 Q CA 1.152 56.956 55.803 0.002 0.000 0.855 284 Q CB -0.232 28.503 28.738 -0.005 0.000 0.911 284 Q HN 0.275 nan 8.270 nan 0.000 0.438 285 I N 0.754 121.325 120.570 0.001 0.000 2.412 285 I HA 0.220 4.390 4.170 0.000 0.000 0.296 285 I C 0.287 176.408 176.117 0.007 0.000 0.987 285 I CA -0.963 60.336 61.300 -0.002 0.000 1.180 285 I CB 0.865 38.856 38.000 -0.016 0.000 1.340 285 I HN 0.075 nan 8.210 nan 0.000 0.455 286 L N 3.640 124.869 121.223 0.010 0.000 2.482 286 L HA 0.142 4.482 4.340 0.000 0.000 0.242 286 L C 1.672 178.560 176.870 0.030 0.000 1.210 286 L CA -0.333 54.526 54.840 0.032 0.000 0.819 286 L CB 0.070 42.151 42.059 0.036 0.000 1.203 286 L HN 0.614 nan 8.230 nan 0.000 0.495 287 H N 0.584 119.629 119.070 -0.041 0.000 2.256 287 H HA -0.078 4.478 4.556 0.000 0.000 0.301 287 H C 1.807 177.065 175.328 -0.116 0.000 1.062 287 H CA 1.940 57.947 56.048 -0.068 0.000 1.283 287 H CB -0.432 29.310 29.762 -0.033 0.000 1.379 287 H HN 0.729 nan 8.280 nan 0.000 0.493 288 G N -0.135 108.641 108.800 -0.040 0.000 2.475 288 G HA2 -0.319 3.641 3.960 0.000 0.000 0.220 288 G HA3 -0.319 3.641 3.960 0.000 0.000 0.220 288 G C 1.602 176.405 174.900 -0.161 0.000 1.125 288 G CA 1.156 46.181 45.100 -0.124 0.000 0.755 288 G HN 0.529 nan 8.290 nan 0.000 0.565 289 E N -0.740 119.395 120.200 -0.107 0.000 2.051 289 E HA -0.105 4.245 4.350 0.000 0.000 0.192 289 E C 2.660 179.168 176.600 -0.153 0.000 0.991 289 E CA 1.218 57.562 56.400 -0.094 0.000 0.799 289 E CB -0.177 29.494 29.700 -0.047 0.000 0.748 289 E HN 0.461 nan 8.360 nan 0.000 0.449 290 C N -0.041 119.136 119.300 -0.206 0.000 2.453 290 C HA -0.076 4.384 4.460 0.000 0.000 0.277 290 C C 2.664 177.439 174.990 -0.359 0.000 1.262 290 C CA 0.222 59.090 59.018 -0.249 0.000 1.718 290 C CB -0.678 26.910 27.740 -0.254 0.000 2.031 290 C HN 0.259 nan 8.230 nan 0.000 0.480 291 V N 1.675 121.277 119.914 -0.521 0.000 2.392 291 V HA -0.244 3.876 4.120 0.000 0.000 0.249 291 V C 2.720 178.552 176.094 -0.436 0.000 1.059 291 V CA 2.184 64.106 62.300 -0.631 0.000 1.051 291 V CB -1.326 30.014 31.823 -0.804 0.000 0.658 291 V HN 0.612 nan 8.190 nan 0.000 0.455 292 A N 0.238 122.879 122.820 -0.298 0.000 1.865 292 A HA -0.220 4.100 4.320 0.000 0.000 0.217 292 A C 2.178 179.640 177.584 -0.203 0.000 1.191 292 A CA 2.238 54.152 52.037 -0.205 0.000 0.623 292 A CB -0.578 18.351 19.000 -0.117 0.000 0.826 292 A HN 0.510 nan 8.150 nan 0.000 0.444 293 I N -0.374 120.086 120.570 -0.184 0.000 2.226 293 I HA -0.201 3.969 4.170 0.000 0.000 0.245 293 I C 2.723 178.720 176.117 -0.199 0.000 1.100 293 I CA 1.119 62.328 61.300 -0.151 0.000 1.374 293 I CB -0.790 37.137 38.000 -0.122 0.000 1.057 293 I HN 0.411 nan 8.210 nan 0.000 0.413 294 G N 0.782 109.418 108.800 -0.274 0.000 2.442 294 G HA2 -0.249 3.711 3.960 0.000 0.000 0.219 294 G HA3 -0.249 3.711 3.960 0.000 0.000 0.219 294 G C 1.733 176.392 174.900 -0.403 0.000 1.141 294 G CA 0.636 45.547 45.100 -0.315 0.000 0.763 294 G HN 0.220 nan 8.290 nan 0.000 0.554 295 M N -0.151 119.133 119.600 -0.526 0.000 2.059 295 M HA -0.080 4.400 4.480 0.000 0.000 0.259 295 M C 2.743 178.797 176.300 -0.410 0.000 1.072 295 M CA 1.121 55.927 55.300 -0.822 0.000 1.117 295 M CB -0.591 31.504 32.600 -0.842 0.000 1.320 295 M HN 0.110 nan 8.290 nan 0.000 0.408 296 V N 0.612 120.405 119.914 -0.202 0.000 2.231 296 V HA -0.331 3.789 4.120 0.000 0.000 0.250 296 V C 2.352 178.422 176.094 -0.041 0.000 1.058 296 V CA 2.041 64.309 62.300 -0.053 0.000 1.022 296 V CB -0.729 31.072 31.823 -0.037 0.000 0.640 296 V HN 0.369 nan 8.190 nan 0.000 0.445 297 K N 0.107 120.456 120.400 -0.086 0.000 2.020 297 K HA -0.194 4.126 4.320 0.000 0.000 0.212 297 K C 2.114 178.691 176.600 -0.038 0.000 1.050 297 K CA 1.808 58.059 56.287 -0.060 0.000 0.929 297 K CB -0.457 31.992 32.500 -0.083 0.000 0.714 297 K HN 0.573 nan 8.250 nan 0.000 0.443 298 E N -0.650 119.499 120.200 -0.086 0.000 2.204 298 E HA -0.156 4.194 4.350 0.000 0.000 0.195 298 E C 1.824 178.524 176.600 0.166 0.000 0.990 298 E CA 0.866 57.265 56.400 -0.002 0.000 0.821 298 E CB -0.054 29.571 29.700 -0.124 0.000 0.750 298 E HN 0.369 nan 8.360 nan 0.000 0.477 299 A N 1.272 124.204 122.820 0.187 0.000 1.872 299 A HA -0.209 4.111 4.320 0.000 0.000 0.214 299 A C 2.022 179.696 177.584 0.151 0.000 1.187 299 A CA 1.289 53.498 52.037 0.286 0.000 0.614 299 A CB -0.349 18.838 19.000 0.311 0.000 0.826 299 A HN 0.198 nan 8.150 nan 0.000 0.442 300 E N -0.564 119.694 120.200 0.096 0.000 2.118 300 E HA -0.214 4.136 4.350 0.000 0.000 0.195 300 E C 1.873 178.523 176.600 0.083 0.000 0.992 300 E CA 1.329 57.773 56.400 0.073 0.000 0.804 300 E CB -0.168 29.559 29.700 0.045 0.000 0.741 300 E HN 0.457 nan 8.360 nan 0.000 0.458 301 L N 0.711 121.974 121.223 0.067 0.000 2.046 301 L HA -0.098 4.242 4.340 0.000 0.000 0.208 301 L C 2.187 179.112 176.870 0.092 0.000 1.077 301 L CA 2.189 57.059 54.840 0.050 0.000 0.747 301 L CB -0.790 41.283 42.059 0.023 0.000 0.896 301 L HN 0.129 nan 8.230 nan 0.000 0.432 302 A N -0.306 122.572 122.820 0.095 0.000 1.877 302 A HA -0.248 4.072 4.320 0.000 0.000 0.216 302 A C 2.571 180.173 177.584 0.030 0.000 1.186 302 A CA 1.812 53.882 52.037 0.054 0.000 0.620 302 A CB -0.707 18.327 19.000 0.057 0.000 0.822 302 A HN 0.508 nan 8.150 nan 0.000 0.443 303 R N -1.140 119.390 120.500 0.050 0.000 2.091 303 R HA -0.238 4.102 4.340 0.000 0.000 0.238 303 R C 2.162 178.489 176.300 0.045 0.000 1.136 303 R CA 2.083 58.200 56.100 0.029 0.000 0.959 303 R CB -0.550 29.772 30.300 0.037 0.000 0.856 303 R HN 0.825 nan 8.270 nan 0.000 0.437 304 H N -0.264 118.799 119.070 -0.012 0.000 2.387 304 H HA -0.111 4.445 4.556 0.000 0.000 0.299 304 H C 1.270 176.585 175.328 -0.022 0.000 1.099 304 H CA 1.718 57.759 56.048 -0.011 0.000 1.315 304 H CB 0.093 29.854 29.762 -0.001 0.000 1.380 304 H HN 0.143 nan 8.280 nan 0.000 0.513 305 L N 0.181 121.499 121.223 0.159 0.000 2.627 305 L HA 0.217 4.557 4.340 0.000 0.000 0.233 305 L C 1.999 178.837 176.870 -0.054 0.000 1.144 305 L CA 1.130 56.013 54.840 0.072 0.000 0.892 305 L CB -0.115 41.981 42.059 0.062 0.000 1.039 305 L HN 0.692 nan 8.230 nan 0.000 0.442 306 G N -0.922 107.836 108.800 -0.069 0.000 2.179 306 G HA2 -0.338 3.622 3.960 0.000 0.000 0.260 306 G HA3 -0.338 3.622 3.960 0.000 0.000 0.260 306 G C 1.175 176.009 174.900 -0.110 0.000 0.977 306 G CA 0.726 45.774 45.100 -0.087 0.000 0.641 306 G HN 0.387 nan 8.290 nan 0.000 0.533 307 I N -0.462 120.017 120.570 -0.152 0.000 2.141 307 I HA 0.141 4.311 4.170 0.000 0.000 0.236 307 I C 1.562 177.601 176.117 -0.131 0.000 1.071 307 I CA 0.530 61.697 61.300 -0.221 0.000 1.345 307 I CB -0.215 37.559 38.000 -0.376 0.000 1.066 307 I HN 0.253 nan 8.210 nan 0.000 0.406 308 L N 1.439 122.610 121.223 -0.087 0.000 2.371 308 L HA 0.236 4.576 4.340 0.000 0.000 0.272 308 L C 0.063 176.908 176.870 -0.042 0.000 1.124 308 L CA -0.228 54.578 54.840 -0.056 0.000 0.816 308 L CB 0.432 42.477 42.059 -0.024 0.000 1.129 308 L HN -0.075 nan 8.230 nan 0.000 0.448 309 K N 2.710 123.083 120.400 -0.044 0.000 2.322 309 K HA 0.340 4.660 4.320 0.000 0.000 0.283 309 K C 1.152 177.739 176.600 -0.021 0.000 1.042 309 K CA 0.872 57.138 56.287 -0.035 0.000 0.958 309 K CB 1.162 33.638 32.500 -0.041 0.000 0.984 309 K HN 0.758 nan 8.250 nan 0.000 0.473 310 G N 2.198 110.990 108.800 -0.012 0.000 2.469 310 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 310 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 310 G C 1.244 176.145 174.900 0.002 0.000 1.136 310 G CA 1.105 46.206 45.100 0.000 0.000 0.759 310 G HN 0.458 nan 8.290 nan 0.000 0.562 311 V N 1.678 121.587 119.914 -0.008 0.000 2.231 311 V HA -0.261 3.859 4.120 0.000 0.000 0.250 311 V C 3.348 179.435 176.094 -0.011 0.000 1.058 311 V CA 2.349 64.644 62.300 -0.007 0.000 1.022 311 V CB -1.135 30.679 31.823 -0.016 0.000 0.640 311 V HN 0.503 nan 8.190 nan 0.000 0.445 312 A N -0.536 122.263 122.820 -0.036 0.000 1.978 312 A HA -0.159 4.161 4.320 0.000 0.000 0.220 312 A C 2.379 179.954 177.584 -0.015 0.000 1.170 312 A CA 2.037 54.033 52.037 -0.067 0.000 0.636 312 A CB -0.696 18.237 19.000 -0.112 0.000 0.810 312 A HN 0.351 nan 8.150 nan 0.000 0.448 313 V N 0.038 119.963 119.914 0.019 0.000 2.219 313 V HA -0.296 3.824 4.120 0.000 0.000 0.248 313 V C 2.800 178.940 176.094 0.076 0.000 1.053 313 V CA 2.571 64.907 62.300 0.061 0.000 1.009 313 V CB -1.054 30.801 31.823 0.053 0.000 0.636 313 V HN 0.591 nan 8.190 nan 0.000 0.445 314 S N -0.836 114.899 115.700 0.058 0.000 2.383 314 S HA -0.255 4.215 4.470 0.000 0.000 0.229 314 S C 2.067 176.725 174.600 0.096 0.000 1.030 314 S CA 1.793 60.033 58.200 0.067 0.000 1.002 314 S CB -0.452 62.777 63.200 0.048 0.000 0.829 314 S HN 0.513 nan 8.310 nan 0.000 0.467 315 R N 0.820 121.373 120.500 0.088 0.000 2.081 315 R HA -0.011 4.329 4.340 0.000 0.000 0.235 315 R C 2.156 178.626 176.300 0.283 0.000 1.131 315 R CA 1.305 57.489 56.100 0.141 0.000 0.960 315 R CB -0.318 30.006 30.300 0.039 0.000 0.856 315 R HN 0.390 nan 8.270 nan 0.000 0.436 316 I N 0.121 120.839 120.570 0.248 0.000 2.202 316 I HA -0.246 3.924 4.170 0.000 0.000 0.242 316 I C 2.243 178.533 176.117 0.287 0.000 1.091 316 I CA 0.931 62.473 61.300 0.403 0.000 1.368 316 I CB -0.178 38.027 38.000 0.342 0.000 1.058 316 I HN 0.043 nan 8.210 nan 0.000 0.410 317 V N 0.904 120.928 119.914 0.184 0.000 2.255 317 V HA -0.317 3.803 4.120 0.000 0.000 0.247 317 V C 2.515 178.686 176.094 0.128 0.000 1.051 317 V CA 1.858 64.233 62.300 0.125 0.000 1.018 317 V CB -0.710 31.165 31.823 0.087 0.000 0.641 317 V HN 0.312 nan 8.190 nan 0.000 0.445 318 K N -0.239 120.244 120.400 0.138 0.000 2.001 318 K HA -0.200 4.120 4.320 0.000 0.000 0.214 318 K C 2.281 178.967 176.600 0.142 0.000 1.050 318 K CA 1.991 58.352 56.287 0.124 0.000 0.934 318 K CB -1.506 31.067 32.500 0.123 0.000 0.718 318 K HN 0.552 nan 8.250 nan 0.000 0.443 319 C N 0.685 120.102 119.300 0.196 0.000 2.393 319 C HA -0.132 4.328 4.460 0.000 0.000 0.276 319 C C 2.411 177.532 174.990 0.219 0.000 1.215 319 C CA 0.826 59.947 59.018 0.171 0.000 1.743 319 C CB -1.101 26.642 27.740 0.004 0.000 2.044 319 C HN 0.437 nan 8.230 nan 0.000 0.464 320 L N 1.176 122.497 121.223 0.164 0.000 1.956 320 L HA -0.204 4.136 4.340 0.000 0.000 0.216 320 L C 3.022 179.984 176.870 0.153 0.000 1.073 320 L CA 2.214 57.133 54.840 0.132 0.000 0.762 320 L CB -1.160 40.949 42.059 0.083 0.000 0.889 320 L HN 0.459 nan 8.230 nan 0.000 0.433 321 A N -0.225 122.660 122.820 0.109 0.000 1.978 321 A HA -0.170 4.150 4.320 0.000 0.000 0.220 321 A C 2.416 180.043 177.584 0.072 0.000 1.170 321 A CA 1.712 53.797 52.037 0.080 0.000 0.636 321 A CB -0.727 18.307 19.000 0.057 0.000 0.810 321 A HN 0.487 nan 8.150 nan 0.000 0.448 322 A N -2.412 120.454 122.820 0.077 0.000 2.125 322 A HA 0.006 4.326 4.320 0.000 0.000 0.219 322 A C 1.719 179.235 177.584 -0.114 0.000 1.156 322 A CA 1.230 53.258 52.037 -0.016 0.000 0.671 322 A CB -0.562 18.422 19.000 -0.026 0.000 0.794 322 A HN 0.615 nan 8.150 nan 0.000 0.459 323 Y N -1.750 118.557 120.300 0.013 0.000 2.467 323 Y HA 0.360 4.910 4.550 0.000 0.000 0.250 323 Y C 1.778 177.700 175.900 0.037 0.000 1.155 323 Y CA 0.410 58.527 58.100 0.028 0.000 1.249 323 Y CB 0.714 39.197 38.460 0.037 0.000 1.146 323 Y HN 0.421 nan 8.280 nan 0.000 0.524 324 G N 0.193 109.074 108.800 0.135 0.000 2.179 324 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 324 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 324 G C 0.014 174.967 174.900 0.088 0.000 0.990 324 G CA -0.251 44.905 45.100 0.093 0.000 0.646 324 G HN 0.148 nan 8.290 nan 0.000 0.517 325 L N 1.552 122.836 121.223 0.102 0.000 2.397 325 L HA 0.396 4.736 4.340 0.000 0.000 0.271 325 L C -1.686 175.203 176.870 0.031 0.000 1.148 325 L CA -1.913 52.961 54.840 0.057 0.000 0.825 325 L CB 0.832 42.917 42.059 0.044 0.000 1.117 325 L HN -0.076 nan 8.230 nan 0.000 0.456 326 P HA 0.115 nan 4.420 nan 0.000 0.272 326 P C -0.137 177.154 177.300 -0.015 0.000 1.223 326 P CA -0.093 63.004 63.100 -0.006 0.000 0.784 326 P CB 0.711 32.399 31.700 -0.020 0.000 0.923 327 T N -2.704 111.845 114.554 -0.009 0.000 3.087 327 T HA 0.230 4.580 4.350 0.000 0.000 0.283 327 T C 0.214 174.905 174.700 -0.016 0.000 0.956 327 T CA -0.275 61.819 62.100 -0.010 0.000 0.894 327 T CB -0.047 68.829 68.868 0.013 0.000 1.160 327 T HN 0.545 nan 8.240 nan 0.000 0.532 328 S N 0.236 115.926 115.700 -0.017 0.000 2.570 328 S HA 0.593 5.063 4.470 0.000 0.000 0.270 328 S C 0.074 174.664 174.600 -0.016 0.000 1.149 328 S CA -0.924 57.267 58.200 -0.015 0.000 0.837 328 S CB 1.038 64.237 63.200 -0.003 0.000 1.124 328 S HN 0.073 nan 8.310 nan 0.000 0.465 329 L N 0.899 122.113 121.223 -0.014 0.000 2.622 329 L HA 0.158 4.498 4.340 0.000 0.000 0.233 329 L C 1.692 178.564 176.870 0.003 0.000 1.156 329 L CA 0.564 55.399 54.840 -0.008 0.000 0.866 329 L CB -0.379 41.678 42.059 -0.002 0.000 0.980 329 L HN 0.702 nan 8.230 nan 0.000 0.448 330 K N -1.147 119.255 120.400 0.004 0.000 2.358 330 K HA 0.051 4.371 4.320 0.000 0.000 0.197 330 K C 0.226 176.830 176.600 0.006 0.000 1.025 330 K CA -0.269 56.023 56.287 0.009 0.000 1.104 330 K CB 0.162 32.668 32.500 0.011 0.000 0.855 330 K HN 0.023 nan 8.250 nan 0.000 0.531 331 D N 1.764 122.164 120.400 0.002 0.000 2.502 331 D HA -0.028 4.612 4.640 0.000 0.000 0.249 331 D C 1.057 177.358 176.300 0.002 0.000 1.188 331 D CA 0.068 54.070 54.000 0.002 0.000 0.890 331 D CB 1.005 41.804 40.800 -0.001 0.000 1.140 331 D HN 0.202 nan 8.370 nan 0.000 0.505 332 A N 6.359 129.182 122.820 0.004 0.000 1.903 332 A HA -0.272 4.048 4.320 0.000 0.000 0.219 332 A C 2.211 179.796 177.584 0.002 0.000 1.191 332 A CA 1.646 53.685 52.037 0.003 0.000 0.638 332 A CB -0.455 18.547 19.000 0.005 0.000 0.823 332 A HN 0.707 nan 8.150 nan 0.000 0.451 333 R N -0.171 120.331 120.500 0.003 0.000 2.113 333 R HA -0.192 4.148 4.340 0.000 0.000 0.244 333 R C 1.873 178.173 176.300 0.000 0.000 1.142 333 R CA 2.116 58.218 56.100 0.004 0.000 0.953 333 R CB -0.627 29.677 30.300 0.007 0.000 0.860 333 R HN 0.499 nan 8.270 nan 0.000 0.438 334 I N 1.855 122.424 120.570 -0.002 0.000 2.054 334 I HA -0.260 3.910 4.170 0.000 0.000 0.231 334 I C 0.908 177.019 176.117 -0.009 0.000 1.052 334 I CA 1.207 62.502 61.300 -0.007 0.000 1.320 334 I CB -1.272 36.722 38.000 -0.010 0.000 1.063 334 I HN 0.246 nan 8.210 nan 0.000 0.393 335 R N 2.810 123.305 120.500 -0.009 0.000 2.586 335 R HA 0.014 4.354 4.340 0.000 0.000 0.346 335 R C 0.401 176.695 176.300 -0.010 0.000 1.044 335 R CA 0.457 56.549 56.100 -0.012 0.000 1.004 335 R CB 0.328 30.625 30.300 -0.005 0.000 0.968 335 R HN 0.491 nan 8.270 nan 0.000 0.438 336 K N 2.187 122.578 120.400 -0.014 0.000 1.705 336 K HA -0.058 4.262 4.320 0.000 0.000 0.115 336 K C 0.621 177.213 176.600 -0.013 0.000 2.452 336 K CA -0.015 56.265 56.287 -0.011 0.000 1.135 336 K CB -0.417 32.080 32.500 -0.005 0.000 2.729 336 K HN 0.467 nan 8.250 nan 0.000 0.376 337 L N 1.830 123.046 121.223 -0.012 0.000 2.529 337 L HA 0.141 4.481 4.340 0.000 0.000 0.223 337 L C 1.413 178.271 176.870 -0.020 0.000 1.113 337 L CA 1.468 56.301 54.840 -0.012 0.000 0.861 337 L CB 0.641 42.696 42.059 -0.006 0.000 1.012 337 L HN 0.356 nan 8.230 nan 0.000 0.461 338 T N -3.769 110.769 114.554 -0.028 0.000 3.200 338 T HA 0.388 4.738 4.350 0.000 0.000 0.284 338 T C 0.736 175.395 174.700 -0.069 0.000 1.009 338 T CA -0.041 62.033 62.100 -0.043 0.000 0.907 338 T CB 0.210 69.054 68.868 -0.040 0.000 1.120 338 T HN 0.072 nan 8.240 nan 0.000 0.534 339 A N 0.931 123.717 122.820 -0.056 0.000 2.519 339 A HA 0.469 4.790 4.320 0.000 0.000 0.275 339 A C 1.734 179.255 177.584 -0.105 0.000 1.082 339 A CA 0.642 52.639 52.037 -0.067 0.000 0.841 339 A CB -1.448 17.528 19.000 -0.040 0.000 0.984 339 A HN 1.651 nan 8.150 nan 0.000 0.531 340 G N 2.031 110.718 108.800 -0.187 0.000 2.284 340 G HA2 -0.174 3.787 3.960 0.000 0.000 0.201 340 G HA3 -0.174 3.787 3.960 0.000 0.000 0.201 340 G C 0.111 174.743 174.900 -0.448 0.000 0.998 340 G CA 0.089 45.027 45.100 -0.270 0.000 0.651 340 G HN 0.789 nan 8.290 nan 0.000 0.489 341 K N 1.959 122.154 120.400 -0.341 0.000 2.347 341 K HA 0.564 4.884 4.320 0.000 0.000 0.262 341 K C -0.588 175.877 176.600 -0.225 0.000 1.052 341 K CA -0.650 55.483 56.287 -0.256 0.000 0.946 341 K CB 0.573 33.011 32.500 -0.104 0.000 1.220 341 K HN 0.620 nan 8.250 nan 0.000 0.450 342 H N -0.764 118.306 119.070 -0.000 0.000 2.529 342 H HA 0.380 4.936 4.556 0.000 0.000 0.348 342 H C -0.571 174.758 175.328 0.001 0.000 1.152 342 H CA -1.586 54.462 56.048 -0.001 0.000 1.202 342 H CB 0.729 30.490 29.762 -0.003 0.000 1.562 342 H HN 0.399 nan 8.280 nan 0.000 0.515 343 C N 2.533 121.917 119.300 0.141 0.000 2.225 343 C HA 0.517 4.977 4.460 0.000 0.000 0.328 343 C C 1.091 176.112 174.990 0.052 0.000 1.187 343 C CA -0.802 58.264 59.018 0.080 0.000 1.665 343 C CB -1.352 26.416 27.740 0.046 0.000 2.253 343 C HN 0.935 nan 8.230 nan 0.000 0.497 344 S N 2.681 118.406 115.700 0.041 0.000 2.617 344 S HA 0.263 4.733 4.470 0.000 0.000 0.259 344 S C 1.004 175.613 174.600 0.016 0.000 1.301 344 S CA -0.361 57.844 58.200 0.008 0.000 0.984 344 S CB 0.582 63.780 63.200 -0.004 0.000 0.954 344 S HN 0.520 nan 8.310 nan 0.000 0.572 345 V N 1.307 121.223 119.914 0.004 0.000 2.591 345 V HA -0.049 4.071 4.120 0.000 0.000 0.249 345 V C 1.866 177.976 176.094 0.026 0.000 1.053 345 V CA 1.978 64.284 62.300 0.009 0.000 1.068 345 V CB -1.250 30.573 31.823 -0.001 0.000 0.689 345 V HN 0.826 nan 8.190 nan 0.000 0.462 346 D N -0.318 120.097 120.400 0.026 0.000 2.120 346 D HA -0.134 4.506 4.640 0.000 0.000 0.202 346 D C 2.140 178.497 176.300 0.094 0.000 0.972 346 D CA 0.812 54.840 54.000 0.046 0.000 0.837 346 D CB -0.287 40.521 40.800 0.013 0.000 0.989 346 D HN 0.310 nan 8.370 nan 0.000 0.469 347 Q N 0.621 120.465 119.800 0.074 0.000 2.135 347 Q HA -0.098 4.242 4.340 0.000 0.000 0.204 347 Q C 1.815 177.908 176.000 0.155 0.000 0.981 347 Q CA 1.325 57.201 55.803 0.122 0.000 0.856 347 Q CB -0.319 28.466 28.738 0.079 0.000 0.902 347 Q HN 0.336 nan 8.270 nan 0.000 0.425 348 L N -1.020 120.259 121.223 0.094 0.000 2.109 348 L HA -0.093 4.247 4.340 0.000 0.000 0.207 348 L C 2.273 179.185 176.870 0.069 0.000 1.086 348 L CA 0.660 55.541 54.840 0.068 0.000 0.760 348 L CB -0.460 41.619 42.059 0.033 0.000 0.910 348 L HN 0.310 nan 8.230 nan 0.000 0.437 349 M N -0.820 118.828 119.600 0.080 0.000 2.159 349 M HA -0.203 4.277 4.480 0.000 0.000 0.263 349 M C 2.304 178.667 176.300 0.104 0.000 1.063 349 M CA 1.650 56.993 55.300 0.073 0.000 1.110 349 M CB -1.027 31.615 32.600 0.069 0.000 1.374 349 M HN 0.169 nan 8.290 nan 0.000 0.411 350 F N 1.896 121.848 119.950 0.003 0.000 2.186 350 F HA -0.136 4.391 4.527 0.000 0.000 0.299 350 F C 1.978 177.783 175.800 0.007 0.000 1.090 350 F CA 1.335 59.338 58.000 0.005 0.000 1.307 350 F CB -0.384 38.619 39.000 0.004 0.000 1.019 350 F HN 0.216 nan 8.300 nan 0.000 0.489 351 N N 0.080 118.757 118.700 -0.038 0.000 2.331 351 N HA -0.101 4.639 4.740 0.000 0.000 0.180 351 N C 1.821 177.263 175.510 -0.113 0.000 1.019 351 N CA 1.237 54.217 53.050 -0.116 0.000 0.881 351 N CB -0.309 38.190 38.487 0.020 0.000 0.972 351 N HN 0.396 nan 8.380 nan 0.000 0.435 352 M N 0.043 119.605 119.600 -0.064 0.000 2.492 352 M HA 0.079 4.559 4.480 0.000 0.000 0.262 352 M C 1.994 178.247 176.300 -0.078 0.000 1.090 352 M CA 0.377 55.653 55.300 -0.041 0.000 1.110 352 M CB 0.068 32.664 32.600 -0.007 0.000 1.407 352 M HN 0.081 nan 8.290 nan 0.000 0.470 353 A N 0.317 123.053 122.820 -0.140 0.000 1.929 353 A HA -0.075 4.245 4.320 0.000 0.000 0.216 353 A C 1.763 179.241 177.584 -0.178 0.000 1.176 353 A CA 1.088 53.033 52.037 -0.152 0.000 0.628 353 A CB -0.528 18.355 19.000 -0.195 0.000 0.816 353 A HN 0.356 nan 8.150 nan 0.000 0.444 354 L N 0.490 121.564 121.223 -0.248 0.000 2.651 354 L HA -0.060 4.280 4.340 0.000 0.000 0.236 354 L C -0.004 176.788 176.870 -0.130 0.000 1.173 354 L CA 0.909 55.627 54.840 -0.204 0.000 0.843 354 L CB -1.083 40.839 42.059 -0.227 0.000 0.964 354 L HN 0.316 nan 8.230 nan 0.000 0.454 362 K N -1.340 119.063 120.400 0.006 0.000 2.703 362 K HA 0.435 4.755 4.320 0.000 0.000 0.196 362 K C -0.317 176.292 176.600 0.015 0.000 1.457 362 K CA 0.038 56.332 56.287 0.012 0.000 1.115 362 K CB 0.414 32.921 32.500 0.012 0.000 1.661 362 K HN -0.234 nan 8.250 nan 0.000 0.552 363 K N 1.350 121.759 120.400 0.014 0.000 3.933 363 K HA -0.046 4.274 4.320 0.000 0.000 0.967 363 K C -1.368 175.251 176.600 0.031 0.000 1.441 363 K CA 0.475 56.773 56.287 0.019 0.000 1.269 363 K CB -1.162 31.348 32.500 0.017 0.000 3.036 363 K HN 0.348 nan 8.250 nan 0.000 0.179 364 K N 2.740 123.161 120.400 0.035 0.000 2.164 364 K HA 0.698 5.018 4.320 0.000 0.000 0.258 364 K C 0.256 176.898 176.600 0.069 0.000 0.951 364 K CA -0.778 55.539 56.287 0.050 0.000 0.844 364 K CB 1.384 33.908 32.500 0.040 0.000 1.099 364 K HN 0.404 nan 8.250 nan 0.000 0.435 365 I N 1.468 122.094 120.570 0.093 0.000 2.841 365 I HA 0.127 4.297 4.170 0.000 0.000 0.298 365 I C -0.643 175.579 176.117 0.174 0.000 1.304 365 I CA -1.212 60.164 61.300 0.127 0.000 1.019 365 I CB 2.451 40.520 38.000 0.115 0.000 1.282 365 I HN 0.183 nan 8.210 nan 0.000 0.432 366 V N 6.046 126.107 119.914 0.244 0.000 2.415 366 V HA 0.216 4.336 4.120 0.000 0.000 0.267 366 V C 0.153 176.445 176.094 0.330 0.000 1.042 366 V CA 0.013 62.483 62.300 0.284 0.000 1.000 366 V CB 0.388 32.439 31.823 0.381 0.000 1.015 366 V HN 0.363 nan 8.190 nan 0.000 0.478 367 L N 6.199 127.554 121.223 0.219 0.000 2.309 367 L HA 0.558 4.898 4.340 0.000 0.000 0.282 367 L C -0.282 176.631 176.870 0.073 0.000 1.036 367 L CA -0.542 54.410 54.840 0.186 0.000 0.806 367 L CB 1.680 43.863 42.059 0.206 0.000 1.220 367 L HN 0.417 nan 8.230 nan 0.000 0.429 368 L N 1.648 122.856 121.223 -0.025 0.000 2.289 368 L HA 0.254 4.594 4.340 0.000 0.000 0.285 368 L C 1.108 177.936 176.870 -0.070 0.000 1.049 368 L CA 0.043 54.798 54.840 -0.142 0.000 0.804 368 L CB 1.888 43.765 42.059 -0.303 0.000 1.195 368 L HN 0.694 nan 8.230 nan 0.000 0.428 369 S N 2.085 117.758 115.700 -0.044 0.000 2.439 369 S HA 0.329 4.799 4.470 0.000 0.000 0.224 369 S C 0.364 174.922 174.600 -0.071 0.000 1.029 369 S CA 0.590 58.771 58.200 -0.032 0.000 0.946 369 S CB 0.279 63.508 63.200 0.047 0.000 0.797 369 S HN 0.773 nan 8.310 nan 0.000 0.504 370 A N 0.433 123.190 122.820 -0.104 0.000 2.597 370 A HA 0.516 4.836 4.320 0.000 0.000 0.292 370 A C -1.111 176.355 177.584 -0.197 0.000 1.057 370 A CA -0.815 51.144 52.037 -0.130 0.000 0.674 370 A CB 0.359 19.302 19.000 -0.095 0.000 1.278 370 A HN 0.177 nan 8.150 nan 0.000 0.416 371 I N 1.898 122.317 120.570 -0.251 0.000 2.792 371 I HA 0.282 4.453 4.170 0.000 0.000 0.284 371 I C 1.489 177.450 176.117 -0.260 0.000 1.166 371 I CA 2.299 63.379 61.300 -0.366 0.000 1.375 371 I CB -1.122 36.540 38.000 -0.564 0.000 1.421 371 I HN 1.551 nan 8.210 nan 0.000 0.544 372 G N 5.106 113.767 108.800 -0.232 0.000 2.253 372 G HA2 -0.193 3.767 3.960 0.000 0.000 0.209 372 G HA3 -0.193 3.767 3.960 0.000 0.000 0.209 372 G C 0.425 175.255 174.900 -0.116 0.000 0.997 372 G CA -0.202 44.813 45.100 -0.142 0.000 0.640 372 G HN 0.509 nan 8.290 nan 0.000 0.496 373 T N 4.311 118.788 114.554 -0.129 0.000 2.892 373 T HA 0.580 4.930 4.350 0.000 0.000 0.311 373 T C -2.670 171.978 174.700 -0.086 0.000 1.033 373 T CA -0.799 61.252 62.100 -0.082 0.000 0.991 373 T CB 3.019 71.856 68.868 -0.052 0.000 0.981 373 T HN 0.205 nan 8.240 nan 0.000 0.457 374 P HA 0.058 nan 4.420 nan 0.000 0.275 374 P C 0.278 177.609 177.300 0.051 0.000 1.228 374 P CA -0.485 62.583 63.100 -0.054 0.000 0.786 374 P CB 1.041 32.709 31.700 -0.053 0.000 0.927 375 Y N 2.534 122.798 120.300 -0.060 0.000 2.165 375 Y HA -0.144 4.406 4.550 0.000 0.000 0.286 375 Y C 0.678 176.568 175.900 -0.016 0.000 1.155 375 Y CA 1.577 59.659 58.100 -0.030 0.000 1.164 375 Y CB 0.173 38.626 38.460 -0.011 0.000 0.978 375 Y HN 0.419 nan 8.280 nan 0.000 0.513 376 E N -2.243 117.884 120.200 -0.122 0.000 2.450 376 E HA 0.267 4.617 4.350 0.000 0.000 0.272 376 E C -0.319 176.232 176.600 -0.082 0.000 0.967 376 E CA -0.107 56.167 56.400 -0.209 0.000 0.818 376 E CB 1.532 31.057 29.700 -0.293 0.000 1.401 376 E HN -0.116 nan 8.360 nan 0.000 0.450 377 T N 0.890 115.399 114.554 -0.075 0.000 3.332 377 T HA 0.222 4.572 4.350 0.000 0.000 0.246 377 T C 0.029 174.712 174.700 -0.029 0.000 0.943 377 T CA -0.191 61.886 62.100 -0.037 0.000 0.922 377 T CB -0.699 68.147 68.868 -0.036 0.000 1.086 377 T HN 0.399 nan 8.240 nan 0.000 0.590 378 R N -1.381 119.106 120.500 -0.022 0.000 2.979 378 R HA 0.635 4.975 4.340 0.000 0.000 0.286 378 R C -1.677 174.635 176.300 0.019 0.000 0.972 378 R CA -1.319 54.779 56.100 -0.003 0.000 0.828 378 R CB 0.159 30.449 30.300 -0.017 0.000 1.368 378 R HN 0.017 nan 8.270 nan 0.000 0.511 379 A N 1.394 124.237 122.820 0.039 0.000 2.440 379 A HA 0.513 4.833 4.320 0.000 0.000 0.251 379 A C -0.217 177.399 177.584 0.054 0.000 1.089 379 A CA -0.200 51.878 52.037 0.068 0.000 0.779 379 A CB 0.387 19.430 19.000 0.072 0.000 1.022 379 A HN 0.570 nan 8.150 nan 0.000 0.492 380 S N 0.232 115.984 115.700 0.087 0.000 2.713 380 S HA 0.495 4.965 4.470 0.000 0.000 0.283 380 S C -0.114 174.536 174.600 0.084 0.000 1.161 380 S CA -0.649 57.604 58.200 0.088 0.000 0.999 380 S CB 1.481 64.787 63.200 0.176 0.000 1.039 380 S HN 0.562 nan 8.310 nan 0.000 0.548 381 V N 2.507 122.465 119.914 0.074 0.000 2.364 381 V HA 0.350 4.470 4.120 0.000 0.000 0.272 381 V C -0.239 175.896 176.094 0.069 0.000 1.036 381 V CA -0.395 61.940 62.300 0.060 0.000 0.880 381 V CB 0.693 32.542 31.823 0.044 0.000 0.991 381 V HN 0.611 nan 8.190 nan 0.000 0.460 382 V N 3.784 123.734 119.914 0.059 0.000 2.667 382 V HA 0.714 4.834 4.120 0.000 0.000 0.308 382 V C 0.603 176.717 176.094 0.034 0.000 1.048 382 V CA -0.822 61.509 62.300 0.052 0.000 0.928 382 V CB 1.981 33.832 31.823 0.047 0.000 1.004 382 V HN 0.946 nan 8.190 nan 0.000 0.444 383 A N 2.692 125.531 122.820 0.030 0.000 2.450 383 A HA 0.237 4.557 4.320 0.000 0.000 0.255 383 A C 1.215 178.804 177.584 0.008 0.000 1.096 383 A CA -0.294 51.756 52.037 0.022 0.000 0.778 383 A CB -0.160 18.858 19.000 0.029 0.000 1.031 383 A HN 0.901 nan 8.150 nan 0.000 0.494 384 N N 1.784 120.489 118.700 0.010 0.000 2.192 384 N HA -0.203 4.537 4.740 0.000 0.000 0.188 384 N C 1.428 176.935 175.510 -0.005 0.000 1.013 384 N CA 1.728 54.781 53.050 0.005 0.000 0.863 384 N CB -0.082 38.413 38.487 0.013 0.000 0.990 384 N HN 0.858 nan 8.380 nan 0.000 0.430 385 E N 1.392 121.591 120.200 -0.001 0.000 2.047 385 E HA -0.147 4.203 4.350 0.000 0.000 0.191 385 E C 1.049 177.629 176.600 -0.034 0.000 0.987 385 E CA 0.921 57.319 56.400 -0.004 0.000 0.799 385 E CB -0.571 29.137 29.700 0.014 0.000 0.752 385 E HN 0.337 nan 8.360 nan 0.000 0.449 386 D N 1.128 121.499 120.400 -0.048 0.000 2.144 386 D HA -0.053 4.587 4.640 0.000 0.000 0.199 386 D C 2.250 178.411 176.300 -0.232 0.000 0.984 386 D CA 0.742 54.642 54.000 -0.166 0.000 0.834 386 D CB -0.056 40.681 40.800 -0.105 0.000 0.955 386 D HN 0.226 nan 8.370 nan 0.000 0.465 387 I N 0.817 121.318 120.570 -0.116 0.000 2.179 387 I HA -0.221 3.949 4.170 0.000 0.000 0.242 387 I C 2.377 178.443 176.117 -0.084 0.000 1.088 387 I CA 0.856 62.101 61.300 -0.092 0.000 1.357 387 I CB -0.202 37.774 38.000 -0.040 0.000 1.051 387 I HN -0.147 nan 8.210 nan 0.000 0.409 388 R N 0.366 120.831 120.500 -0.058 0.000 2.316 388 R HA -0.162 4.178 4.340 0.000 0.000 0.232 388 R C 2.062 178.335 176.300 -0.045 0.000 1.137 388 R CA 1.458 57.536 56.100 -0.037 0.000 1.012 388 R CB -0.308 29.981 30.300 -0.018 0.000 0.859 388 R HN 0.500 nan 8.270 nan 0.000 0.474 389 V N -4.039 115.825 119.914 -0.083 0.000 2.575 389 V HA -0.024 4.096 4.120 0.000 0.000 0.242 389 V C 1.993 178.054 176.094 -0.056 0.000 1.045 389 V CA 0.765 63.026 62.300 -0.064 0.000 1.065 389 V CB -0.403 31.371 31.823 -0.082 0.000 0.717 389 V HN -0.042 nan 8.190 nan 0.000 0.467 390 V N 1.262 121.122 119.914 -0.090 0.000 2.392 390 V HA -0.100 4.020 4.120 0.000 0.000 0.249 390 V C 1.252 177.326 176.094 -0.034 0.000 1.059 390 V CA 1.225 63.492 62.300 -0.055 0.000 1.051 390 V CB -1.003 30.781 31.823 -0.064 0.000 0.658 390 V HN 0.435 nan 8.190 nan 0.000 0.455 391 L N 0.363 121.564 121.223 -0.035 0.000 2.281 391 L HA 0.663 5.003 4.340 0.000 0.000 0.285 391 L C 0.444 177.305 176.870 -0.015 0.000 1.074 391 L CA 0.700 55.526 54.840 -0.023 0.000 0.817 391 L CB -0.169 41.879 42.059 -0.019 0.000 1.168 391 L HN 0.307 nan 8.230 nan 0.000 0.434 392 A N 0.000 122.814 122.820 -0.011 0.000 2.254 392 A HA 0.000 4.320 4.320 0.000 0.000 0.244 392 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 392 A CB 0.000 18.993 19.000 -0.011 0.000 0.831 392 A HN 0.000 nan 8.150 nan 0.000 0.486