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 1rv0_1_H DATA FIRST_RESID 5 DATA SEQUENCE DTLCIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNXG KLcRGGIAPL DATA SEQUENCE QLGKcNIAGW LLGNPEcDLL LTVSSWSYIV ETSNSDNGTc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FEKFEIFPKT SSWPNHETRG VTAAcPYAGA SSFYRNLLWL DATA SEQUENCE VKKGNSYPKL SKSYVNNKGK EVLVLWGVHH PPTSTDQQSL YQNADAYVSV DATA SEQUENCE GSSKYDRRFT PEIAARPKVR GQAGRMNYYW TLLEPGDTIT FEATGNLVAP DATA SEQUENCE RYAFALNRGS GSGIITSDAP VHDcDTKcQT PHGAINSSLP FQNIHPVTIG DATA SEQUENCE EcPKYVKSTK LRMATGLRNI PAR 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.299 176.300 -0.002 0.000 2.045 5 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 5 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 6 T N 0.559 115.111 114.554 -0.003 0.000 2.933 6 T HA 0.642 4.992 4.350 -0.000 0.000 0.305 6 T C -1.458 173.240 174.700 -0.003 0.000 1.092 6 T CA -0.500 61.598 62.100 -0.003 0.000 1.008 6 T CB 1.726 70.591 68.868 -0.005 0.000 1.102 6 T HN 0.267 nan 8.240 nan 0.000 0.469 7 L N 2.582 123.804 121.223 -0.002 0.000 2.376 7 L HA 0.747 5.086 4.340 -0.000 0.000 0.275 7 L C -1.158 175.710 176.870 -0.002 0.000 0.987 7 L CA -0.317 54.522 54.840 -0.002 0.000 0.828 7 L CB 0.750 42.810 42.059 0.001 0.000 1.249 7 L HN 0.855 nan 8.230 nan 0.000 0.409 8 C N 4.643 123.940 119.300 -0.005 0.000 2.454 8 C HA 0.644 5.103 4.460 -0.000 0.000 0.336 8 C C 0.064 175.051 174.990 -0.005 0.000 1.189 8 C CA -1.013 58.000 59.018 -0.008 0.000 1.877 8 C CB 1.387 29.115 27.740 -0.020 0.000 2.348 8 C HN 0.677 nan 8.230 nan 0.000 0.508 9 I N 2.029 122.599 120.570 0.000 0.000 2.389 9 I HA 0.617 4.787 4.170 -0.000 0.000 0.288 9 I C 0.552 176.673 176.117 0.007 0.000 0.999 9 I CA 0.467 61.776 61.300 0.014 0.000 1.129 9 I CB 1.315 39.333 38.000 0.031 0.000 1.288 9 I HN 0.903 nan 8.210 nan 0.000 0.444 10 G N 5.109 113.907 108.800 -0.004 0.000 2.921 10 G HA2 0.698 4.658 3.960 -0.000 0.000 0.291 10 G HA3 0.698 4.658 3.960 -0.000 0.000 0.291 10 G C -1.908 173.008 174.900 0.026 0.000 1.370 10 G CA -0.442 44.609 45.100 -0.082 0.000 0.847 10 G HN 0.490 nan 8.290 nan 0.000 0.532 11 Y N -1.918 118.406 120.300 0.039 0.000 2.512 11 Y HA 0.725 5.275 4.550 -0.000 0.000 0.348 11 Y C 0.006 175.957 175.900 0.086 0.000 0.990 11 Y CA -1.610 56.529 58.100 0.065 0.000 1.033 11 Y CB 0.656 39.149 38.460 0.055 0.000 1.259 11 Y HN 0.840 nan 8.280 nan 0.000 0.461 12 H N 1.646 120.841 119.070 0.207 0.000 3.025 12 H HA 0.445 5.001 4.556 -0.000 0.000 0.365 12 H C -0.772 174.657 175.328 0.167 0.000 1.204 12 H CA 1.027 57.164 56.048 0.147 0.000 1.406 12 H CB 0.413 30.268 29.762 0.155 0.000 1.355 12 H HN 1.104 nan 8.280 nan 0.000 0.610 13 A N 3.118 125.406 122.820 -0.886 0.000 2.605 13 A HA 0.514 4.834 4.320 -0.000 0.000 0.294 13 A C -1.219 175.940 177.584 -0.710 0.000 1.062 13 A CA -0.339 51.353 52.037 -0.575 0.000 0.682 13 A CB 1.286 20.155 19.000 -0.217 0.000 1.278 13 A HN 1.068 nan 8.150 nan 0.000 0.410 14 N N -0.476 118.016 118.700 -0.347 0.000 3.449 14 N HA 0.303 5.043 4.740 -0.000 0.000 0.312 14 N C -0.631 174.820 175.510 -0.098 0.000 1.582 14 N CA -0.245 52.703 53.050 -0.171 0.000 0.850 14 N CB 0.213 38.663 38.487 -0.061 0.000 1.822 14 N HN 0.407 nan 8.380 nan 0.000 0.577 15 N N -1.073 117.593 118.700 -0.058 0.000 2.346 15 N HA 0.066 4.806 4.740 -0.000 0.000 0.225 15 N C -0.521 174.962 175.510 -0.046 0.000 1.144 15 N CA -0.245 52.779 53.050 -0.044 0.000 0.837 15 N CB -0.189 38.282 38.487 -0.027 0.000 1.069 15 N HN 0.496 nan 8.380 nan 0.000 0.487 16 S N 0.475 116.135 115.700 -0.066 0.000 2.562 16 S HA 0.171 4.640 4.470 -0.000 0.000 0.281 16 S C 0.981 175.552 174.600 -0.048 0.000 1.333 16 S CA -0.132 58.027 58.200 -0.068 0.000 1.052 16 S CB 0.459 63.593 63.200 -0.110 0.000 0.884 16 S HN 0.462 nan 8.310 nan 0.000 0.506 17 T N 0.959 115.491 114.554 -0.036 0.000 3.044 17 T HA 0.224 4.574 4.350 -0.000 0.000 0.260 17 T C -0.239 174.448 174.700 -0.023 0.000 1.019 17 T CA -0.543 61.542 62.100 -0.026 0.000 0.921 17 T CB -0.194 68.661 68.868 -0.021 0.000 1.053 17 T HN 0.510 nan 8.240 nan 0.000 0.533 18 D N 4.048 124.432 120.400 -0.025 0.000 2.506 18 D HA 0.250 4.890 4.640 -0.000 0.000 0.234 18 D C 0.527 176.819 176.300 -0.015 0.000 1.143 18 D CA 0.850 54.840 54.000 -0.017 0.000 0.871 18 D CB 0.842 41.632 40.800 -0.016 0.000 1.190 18 D HN 0.513 nan 8.370 nan 0.000 0.459 19 T N -1.887 112.660 114.554 -0.011 0.000 2.900 19 T HA 0.682 5.032 4.350 -0.000 0.000 0.295 19 T C -0.235 174.458 174.700 -0.011 0.000 1.044 19 T CA -0.939 61.154 62.100 -0.011 0.000 0.995 19 T CB 1.497 70.357 68.868 -0.013 0.000 1.072 19 T HN 0.271 nan 8.240 nan 0.000 0.473 20 V N -1.273 118.635 119.914 -0.011 0.000 3.159 20 V HA 0.832 4.952 4.120 -0.000 0.000 0.308 20 V C -1.682 174.402 176.094 -0.016 0.000 1.190 20 V CA -1.069 61.223 62.300 -0.014 0.000 1.037 20 V CB 2.247 34.065 31.823 -0.009 0.000 1.060 20 V HN 0.956 nan 8.190 nan 0.000 0.437 21 D N 1.236 121.623 120.400 -0.021 0.000 2.392 21 D HA 0.821 5.461 4.640 -0.000 0.000 0.246 21 D C -0.028 176.260 176.300 -0.021 0.000 1.013 21 D CA 0.096 54.084 54.000 -0.021 0.000 0.993 21 D CB 2.116 42.901 40.800 -0.025 0.000 1.219 21 D HN 1.137 nan 8.370 nan 0.000 0.538 22 T N -4.077 110.465 114.554 -0.020 0.000 2.812 22 T HA 0.333 4.683 4.350 -0.000 0.000 0.294 22 T C 1.089 175.777 174.700 -0.019 0.000 1.159 22 T CA -0.722 61.367 62.100 -0.019 0.000 1.008 22 T CB 0.541 69.398 68.868 -0.017 0.000 1.289 22 T HN -0.016 nan 8.240 nan 0.000 0.514 23 V N 0.873 120.777 119.914 -0.017 0.000 2.343 23 V HA -0.078 4.042 4.120 -0.000 0.000 0.247 23 V C 2.487 178.572 176.094 -0.015 0.000 1.051 23 V CA 1.619 63.910 62.300 -0.016 0.000 1.036 23 V CB -1.356 30.459 31.823 -0.015 0.000 0.654 23 V HN 0.748 nan 8.190 nan 0.000 0.451 24 L N -0.939 120.275 121.223 -0.014 0.000 2.127 24 L HA 0.169 4.509 4.340 -0.000 0.000 0.203 24 L C 1.272 178.134 176.870 -0.013 0.000 1.080 24 L CA 0.992 55.825 54.840 -0.013 0.000 0.768 24 L CB 0.023 42.075 42.059 -0.012 0.000 0.924 24 L HN 0.405 nan 8.230 nan 0.000 0.444 25 E N -0.078 120.114 120.200 -0.014 0.000 2.343 25 E HA 0.417 4.767 4.350 -0.000 0.000 0.270 25 E C -1.211 175.380 176.600 -0.015 0.000 0.895 25 E CA -0.689 55.703 56.400 -0.013 0.000 0.767 25 E CB 2.017 31.710 29.700 -0.013 0.000 1.248 25 E HN -0.050 nan 8.360 nan 0.000 0.440 26 K N 1.620 122.012 120.400 -0.014 0.000 2.340 26 K HA 0.326 4.646 4.320 -0.000 0.000 0.244 26 K C -0.271 176.321 176.600 -0.014 0.000 0.973 26 K CA -0.832 55.446 56.287 -0.015 0.000 0.828 26 K CB 1.264 33.755 32.500 -0.016 0.000 1.226 26 K HN 0.665 nan 8.250 nan 0.000 0.437 27 N N -0.306 118.385 118.700 -0.015 0.000 2.800 27 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 27 N C -1.033 174.470 175.510 -0.012 0.000 1.078 27 N CA 0.460 53.502 53.050 -0.014 0.000 0.804 27 N CB -0.891 37.589 38.487 -0.013 0.000 1.135 27 N HN 0.287 nan 8.380 nan 0.000 0.565 28 V N 1.437 121.344 119.914 -0.012 0.000 2.458 28 V HA 0.026 4.146 4.120 -0.000 0.000 0.287 28 V C 1.006 177.093 176.094 -0.010 0.000 1.009 28 V CA 0.586 62.879 62.300 -0.011 0.000 1.091 28 V CB 0.543 32.358 31.823 -0.012 0.000 0.960 28 V HN 0.262 nan 8.190 nan 0.000 0.476 29 T N 5.883 120.431 114.554 -0.010 0.000 2.851 29 T HA 0.439 4.788 4.350 -0.000 0.000 0.298 29 T C 0.086 174.780 174.700 -0.009 0.000 0.977 29 T CA -0.141 61.952 62.100 -0.012 0.000 1.126 29 T CB 1.107 69.966 68.868 -0.014 0.000 0.916 29 T HN 0.427 nan 8.240 nan 0.000 0.529 30 V N 2.594 122.502 119.914 -0.009 0.000 3.158 30 V HA 0.445 4.565 4.120 -0.000 0.000 0.315 30 V C 1.589 177.672 176.094 -0.019 0.000 1.148 30 V CA -0.658 61.643 62.300 0.002 0.000 1.042 30 V CB 1.976 33.810 31.823 0.018 0.000 1.101 30 V HN 1.032 nan 8.190 nan 0.000 0.448 31 T N -1.726 112.828 114.554 -0.000 0.000 2.976 31 T HA 0.121 4.471 4.350 -0.000 0.000 0.257 31 T C 0.391 174.851 174.700 -0.400 0.000 1.051 31 T CA 0.831 62.851 62.100 -0.134 0.000 1.141 31 T CB -0.136 68.753 68.868 0.034 0.000 0.881 31 T HN 0.719 nan 8.240 nan 0.000 0.461 32 H N 0.632 119.737 119.070 0.059 0.000 2.851 32 H HA 0.739 5.295 4.556 -0.000 0.000 0.372 32 H C -0.697 174.647 175.328 0.026 0.000 1.158 32 H CA -0.403 55.670 56.048 0.042 0.000 1.159 32 H CB 2.209 31.994 29.762 0.039 0.000 1.757 32 H HN 0.442 nan 8.280 nan 0.000 0.546 33 S N 0.442 116.220 115.700 0.129 0.000 2.578 33 S HA 0.604 5.074 4.470 -0.000 0.000 0.272 33 S C -1.271 173.366 174.600 0.062 0.000 1.145 33 S CA -0.776 57.469 58.200 0.076 0.000 0.835 33 S CB 0.826 64.052 63.200 0.043 0.000 1.104 33 S HN 0.836 nan 8.310 nan 0.000 0.458 34 V N -0.339 119.605 119.914 0.049 0.000 2.604 34 V HA 0.665 4.785 4.120 -0.000 0.000 0.305 34 V C -0.288 175.831 176.094 0.041 0.000 1.043 34 V CA -0.823 61.504 62.300 0.045 0.000 0.888 34 V CB 1.326 33.176 31.823 0.045 0.000 0.995 34 V HN 1.071 nan 8.190 nan 0.000 0.429 35 N N 2.699 121.423 118.700 0.040 0.000 2.472 35 N HA 0.513 5.253 4.740 -0.000 0.000 0.277 35 N C 0.148 175.696 175.510 0.063 0.000 1.081 35 N CA -0.740 52.334 53.050 0.040 0.000 0.973 35 N CB 1.348 39.855 38.487 0.032 0.000 1.105 35 N HN 0.833 nan 8.380 nan 0.000 0.470 36 L N 3.066 124.340 121.223 0.085 0.000 2.766 36 L HA 0.272 4.611 4.340 -0.000 0.000 0.242 36 L C -0.421 176.585 176.870 0.226 0.000 1.136 36 L CA -0.124 54.816 54.840 0.167 0.000 0.933 36 L CB 0.424 42.624 42.059 0.235 0.000 1.241 36 L HN 0.494 nan 8.230 nan 0.000 0.522 37 L N 1.245 122.542 121.223 0.123 0.000 2.301 37 L HA 0.396 4.736 4.340 -0.000 0.000 0.278 37 L C 0.042 176.966 176.870 0.091 0.000 1.022 37 L CA -0.409 54.499 54.840 0.113 0.000 0.854 37 L CB 0.892 42.966 42.059 0.026 0.000 1.226 37 L HN -0.080 nan 8.230 nan 0.000 0.429 38 E N 2.714 122.981 120.200 0.112 0.000 2.360 38 E HA 0.195 4.545 4.350 -0.000 0.000 0.269 38 E C -0.095 176.564 176.600 0.098 0.000 1.022 38 E CA 0.419 56.873 56.400 0.091 0.000 0.887 38 E CB 0.745 30.500 29.700 0.092 0.000 0.990 38 E HN 0.645 nan 8.360 nan 0.000 0.426 39 D N 1.486 121.936 120.400 0.083 0.000 2.563 39 D HA 0.080 4.720 4.640 -0.000 0.000 0.256 39 D C -0.704 175.646 176.300 0.085 0.000 1.400 39 D CA -0.322 53.734 54.000 0.094 0.000 0.800 39 D CB -0.130 40.705 40.800 0.058 0.000 1.145 39 D HN 0.128 nan 8.370 nan 0.000 0.501 40 S N 0.311 116.051 115.700 0.066 0.000 2.501 40 S HA 0.635 5.105 4.470 -0.000 0.000 0.301 40 S C -0.791 173.848 174.600 0.065 0.000 1.096 40 S CA -0.679 57.522 58.200 0.000 0.000 1.063 40 S CB 1.187 64.374 63.200 -0.022 0.000 1.042 40 S HN 0.560 nan 8.310 nan 0.000 0.494 41 H N -0.643 118.444 119.070 0.028 0.000 3.012 41 H HA 0.545 5.100 4.556 -0.000 0.000 0.367 41 H C -0.550 174.782 175.328 0.007 0.000 1.211 41 H CA -1.130 54.934 56.048 0.027 0.000 1.139 41 H CB 0.560 30.354 29.762 0.053 0.000 1.838 41 H HN 0.616 nan 8.280 nan 0.000 0.550 45 K N 0.446 120.896 120.400 0.083 0.000 2.426 45 K HA 0.567 4.887 4.320 -0.000 0.000 0.251 45 K C -0.588 176.055 176.600 0.070 0.000 0.941 45 K CA -0.892 55.425 56.287 0.049 0.000 0.808 45 K CB 2.654 35.140 32.500 -0.023 0.000 1.265 45 K HN -0.004 nan 8.250 nan 0.000 0.432 46 L N 2.954 124.233 121.223 0.093 0.000 2.295 46 L HA 0.250 4.590 4.340 -0.000 0.000 0.288 46 L C -0.223 176.742 176.870 0.160 0.000 1.079 46 L CA -0.611 54.312 54.840 0.139 0.000 0.830 46 L CB 0.045 42.189 42.059 0.142 0.000 1.200 46 L HN 0.625 nan 8.230 nan 0.000 0.438 47 c N 2.829 121.534 118.600 0.175 0.000 2.380 47 c HA 0.617 5.187 4.570 -0.000 0.000 0.393 47 c C 0.913 175.116 174.090 0.189 0.000 1.284 47 c CA -0.785 55.635 56.329 0.150 0.000 2.033 47 c CB 1.671 44.248 42.510 0.111 0.000 2.165 47 c HN 0.873 nan 8.230 nan 0.000 0.540 48 R N 0.250 120.822 120.500 0.119 0.000 2.740 48 R HA 0.549 4.889 4.340 -0.000 0.000 0.223 48 R C 1.058 177.428 176.300 0.116 0.000 1.362 48 R CA 0.256 56.417 56.100 0.102 0.000 1.069 48 R CB -0.728 29.588 30.300 0.027 0.000 1.739 48 R HN 0.914 nan 8.270 nan 0.000 0.533 49 G N -0.548 108.270 108.800 0.030 0.000 2.445 49 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.356 49 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.356 49 G C 1.054 175.956 174.900 0.002 0.000 0.788 49 G CA 1.559 46.665 45.100 0.010 0.000 0.728 49 G HN 1.404 nan 8.290 nan 0.000 0.512 50 G N -1.740 107.066 108.800 0.010 0.000 2.184 50 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.264 50 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.264 50 G C 0.343 175.238 174.900 -0.009 0.000 0.975 50 G CA 0.475 45.577 45.100 0.003 0.000 0.642 50 G HN 0.949 nan 8.290 nan 0.000 0.536 51 I N 1.211 121.774 120.570 -0.012 0.000 2.412 51 I HA 0.617 4.787 4.170 -0.000 0.000 0.296 51 I C 0.937 177.028 176.117 -0.044 0.000 0.987 51 I CA -0.648 60.631 61.300 -0.034 0.000 1.180 51 I CB 1.780 39.746 38.000 -0.057 0.000 1.340 51 I HN 0.244 nan 8.210 nan 0.000 0.455 52 A N 8.651 131.434 122.820 -0.061 0.000 2.425 52 A HA 0.475 4.795 4.320 -0.000 0.000 0.242 52 A C -2.342 175.126 177.584 -0.193 0.000 1.077 52 A CA -0.930 51.046 52.037 -0.103 0.000 0.781 52 A CB -0.363 18.588 19.000 -0.082 0.000 1.020 52 A HN 0.453 nan 8.150 nan 0.000 0.494 53 P HA 0.305 nan 4.420 nan 0.000 0.279 53 P C -0.917 176.153 177.300 -0.384 0.000 1.252 53 P CA -0.477 62.222 63.100 -0.667 0.000 0.811 53 P CB 0.950 31.914 31.700 -1.227 0.000 1.035 54 L N 2.291 123.278 121.223 -0.395 0.000 2.261 54 L HA 0.255 4.595 4.340 -0.000 0.000 0.289 54 L C 0.098 176.708 176.870 -0.434 0.000 1.059 54 L CA 0.113 54.695 54.840 -0.431 0.000 0.816 54 L CB -0.057 41.559 42.059 -0.738 0.000 1.191 54 L HN 0.236 nan 8.230 nan 0.000 0.431 55 Q N 4.951 124.555 119.800 -0.326 0.000 2.314 55 Q HA 0.223 4.563 4.340 -0.000 0.000 0.257 55 Q C 0.582 176.410 176.000 -0.287 0.000 0.975 55 Q CA 0.037 55.686 55.803 -0.257 0.000 0.933 55 Q CB 1.585 30.223 28.738 -0.168 0.000 1.195 55 Q HN 0.841 nan 8.270 nan 0.000 0.426 56 L N 1.877 122.923 121.223 -0.295 0.000 2.418 56 L HA 0.040 4.380 4.340 -0.000 0.000 0.218 56 L C 1.477 178.252 176.870 -0.157 0.000 1.125 56 L CA 0.672 55.345 54.840 -0.277 0.000 0.835 56 L CB -0.312 41.579 42.059 -0.280 0.000 0.953 56 L HN 0.947 nan 8.230 nan 0.000 0.454 57 G N 2.000 110.724 108.800 -0.127 0.000 2.634 57 G HA2 -0.440 3.520 3.960 -0.000 0.000 0.318 57 G HA3 -0.440 3.520 3.960 -0.000 0.000 0.318 57 G C 1.003 175.867 174.900 -0.059 0.000 1.207 57 G CA 0.749 45.802 45.100 -0.079 0.000 0.987 57 G HN 0.373 nan 8.290 nan 0.000 0.547 58 K N 1.174 121.550 120.400 -0.041 0.000 2.444 58 K HA 0.271 4.591 4.320 -0.000 0.000 0.193 58 K C 0.672 177.258 176.600 -0.023 0.000 1.024 58 K CA 0.919 57.191 56.287 -0.026 0.000 1.077 58 K CB -0.664 31.829 32.500 -0.013 0.000 0.833 58 K HN 0.538 nan 8.250 nan 0.000 0.517 59 c N 1.990 120.570 118.600 -0.034 0.000 2.401 59 c HA 0.496 5.066 4.570 -0.000 0.000 0.356 59 c C 0.150 174.219 174.090 -0.036 0.000 1.192 59 c CA -0.813 55.505 56.329 -0.018 0.000 2.028 59 c CB 1.192 43.704 42.510 0.003 0.000 2.344 59 c HN 0.703 nan 8.230 nan 0.000 0.525 60 N N -0.390 118.306 118.700 -0.007 0.000 2.653 60 N HA 0.518 5.258 4.740 -0.000 0.000 0.294 60 N C 0.210 175.756 175.510 0.061 0.000 1.305 60 N CA -0.782 52.265 53.050 -0.005 0.000 0.827 60 N CB 0.109 38.602 38.487 0.010 0.000 1.415 60 N HN 0.281 nan 8.380 nan 0.000 0.546 61 I N 0.021 120.637 120.570 0.075 0.000 2.185 61 I HA -0.256 3.913 4.170 -0.000 0.000 0.246 61 I C 2.303 178.491 176.117 0.118 0.000 1.088 61 I CA 1.964 63.361 61.300 0.162 0.000 1.347 61 I CB -1.031 36.960 38.000 -0.016 0.000 1.041 61 I HN 0.797 nan 8.210 nan 0.000 0.415 62 A N 0.217 123.078 122.820 0.068 0.000 1.858 62 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 62 A C 2.532 180.094 177.584 -0.037 0.000 1.190 62 A CA 1.966 53.948 52.037 -0.091 0.000 0.617 62 A CB -1.608 17.140 19.000 -0.420 0.000 0.827 62 A HN 0.442 nan 8.150 nan 0.000 0.443 63 G N -1.613 107.189 108.800 0.004 0.000 2.442 63 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 63 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 63 G C 1.366 176.340 174.900 0.124 0.000 1.141 63 G CA 1.235 46.370 45.100 0.059 0.000 0.763 63 G HN 0.714 nan 8.290 nan 0.000 0.554 64 W N 1.360 122.617 121.300 -0.073 0.000 2.380 64 W HA 0.035 4.695 4.660 -0.000 0.000 0.317 64 W C 2.287 178.771 176.519 -0.058 0.000 1.196 64 W CA 1.289 58.589 57.345 -0.075 0.000 1.307 64 W CB -0.739 28.639 29.460 -0.137 0.000 1.157 64 W HN 0.116 nan 8.180 nan 0.000 0.483 65 L N 0.362 121.338 121.223 -0.412 0.000 2.046 65 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 65 L C 2.591 179.343 176.870 -0.197 0.000 1.077 65 L CA 1.397 55.865 54.840 -0.620 0.000 0.747 65 L CB -1.099 40.598 42.059 -0.603 0.000 0.896 65 L HN 0.078 nan 8.230 nan 0.000 0.432 66 L N -0.351 120.778 121.223 -0.157 0.000 2.217 66 L HA 0.013 4.353 4.340 -0.000 0.000 0.211 66 L C 1.164 177.991 176.870 -0.072 0.000 1.107 66 L CA 0.740 55.444 54.840 -0.227 0.000 0.783 66 L CB -0.581 41.109 42.059 -0.615 0.000 0.919 66 L HN 0.537 nan 8.230 nan 0.000 0.442 67 G N 1.195 110.008 108.800 0.021 0.000 2.467 67 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 67 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 67 G C -0.093 174.900 174.900 0.155 0.000 1.127 67 G CA -0.264 44.884 45.100 0.081 0.000 0.924 67 G HN 0.325 nan 8.290 nan 0.000 0.499 68 N N 0.562 119.376 118.700 0.189 0.000 2.412 68 N HA 0.139 4.879 4.740 -0.000 0.000 0.258 68 N C -0.497 175.042 175.510 0.048 0.000 1.236 68 N CA -1.000 52.138 53.050 0.146 0.000 0.882 68 N CB 1.050 39.616 38.487 0.132 0.000 1.066 68 N HN 0.080 nan 8.380 nan 0.000 0.465 69 P HA -0.124 nan 4.420 nan 0.000 0.221 69 P C 0.176 177.541 177.300 0.109 0.000 1.141 69 P CA 1.183 64.286 63.100 0.006 0.000 0.794 69 P CB 0.295 32.025 31.700 0.051 0.000 0.764 70 E N -2.284 117.972 120.200 0.094 0.000 2.476 70 E HA 0.094 4.444 4.350 -0.000 0.000 0.196 70 E C 0.372 177.019 176.600 0.077 0.000 1.029 70 E CA 0.202 56.663 56.400 0.102 0.000 0.896 70 E CB -0.311 29.432 29.700 0.072 0.000 1.012 70 E HN 0.281 nan 8.360 nan 0.000 0.475 71 c N 0.661 119.306 118.600 0.074 0.000 2.863 71 c HA 0.228 4.798 4.570 -0.000 0.000 0.284 71 c C 1.410 175.544 174.090 0.074 0.000 1.426 71 c CA -0.855 55.518 56.329 0.073 0.000 1.782 71 c CB -0.399 42.173 42.510 0.104 0.000 2.554 71 c HN 0.173 nan 8.230 nan 0.000 0.566 72 D N 1.608 122.043 120.400 0.058 0.000 2.228 72 D HA -0.122 4.518 4.640 -0.000 0.000 0.203 72 D C 1.937 178.267 176.300 0.050 0.000 0.988 72 D CA 1.048 55.071 54.000 0.038 0.000 0.864 72 D CB -0.084 40.728 40.800 0.020 0.000 0.928 72 D HN 0.483 nan 8.370 nan 0.000 0.469 73 L N -0.088 121.164 121.223 0.048 0.000 2.083 73 L HA -0.152 4.187 4.340 -0.000 0.000 0.209 73 L C 2.181 179.072 176.870 0.036 0.000 1.083 73 L CA 0.725 55.584 54.840 0.032 0.000 0.752 73 L CB -0.179 41.887 42.059 0.010 0.000 0.899 73 L HN 0.109 nan 8.230 nan 0.000 0.433 74 L N -1.049 120.204 121.223 0.050 0.000 2.291 74 L HA -0.180 4.160 4.340 -0.000 0.000 0.214 74 L C 2.371 179.361 176.870 0.199 0.000 1.120 74 L CA 0.415 55.300 54.840 0.076 0.000 0.799 74 L CB -0.442 41.654 42.059 0.060 0.000 0.925 74 L HN 0.248 nan 8.230 nan 0.000 0.446 75 L N 0.215 121.539 121.223 0.168 0.000 2.103 75 L HA -0.285 4.055 4.340 -0.000 0.000 0.215 75 L C 2.684 179.658 176.870 0.174 0.000 1.080 75 L CA 2.182 57.114 54.840 0.153 0.000 0.764 75 L CB -1.046 41.043 42.059 0.049 0.000 0.890 75 L HN 0.533 nan 8.230 nan 0.000 0.435 76 T N -4.193 110.448 114.554 0.144 0.000 3.081 76 T HA 0.120 4.470 4.350 -0.000 0.000 0.255 76 T C 0.669 175.478 174.700 0.182 0.000 1.113 76 T CA -0.225 61.961 62.100 0.142 0.000 1.082 76 T CB -0.275 68.647 68.868 0.090 0.000 0.939 76 T HN -0.018 nan 8.240 nan 0.000 0.506 77 V N 3.462 123.501 119.914 0.209 0.000 2.521 77 V HA 0.378 4.498 4.120 -0.000 0.000 0.286 77 V C 1.233 177.519 176.094 0.319 0.000 1.034 77 V CA 0.410 62.835 62.300 0.207 0.000 1.045 77 V CB 0.994 32.894 31.823 0.128 0.000 0.974 77 V HN 0.688 nan 8.190 nan 0.000 0.480 78 S N 1.488 117.313 115.700 0.210 0.000 2.787 78 S HA 0.273 4.743 4.470 -0.000 0.000 0.255 78 S C 0.287 174.779 174.600 -0.179 0.000 1.051 78 S CA 0.240 58.497 58.200 0.095 0.000 1.124 78 S CB 0.449 63.781 63.200 0.220 0.000 1.104 78 S HN 1.001 nan 8.310 nan 0.000 0.623 79 S N 0.221 115.876 115.700 -0.075 0.000 2.537 79 S HA 0.826 5.295 4.470 -0.000 0.000 0.270 79 S C -1.308 173.229 174.600 -0.105 0.000 1.142 79 S CA -0.867 57.104 58.200 -0.382 0.000 0.870 79 S CB 0.742 63.782 63.200 -0.266 0.000 1.112 79 S HN 0.976 nan 8.310 nan 0.000 0.466 80 W N 0.270 121.466 121.300 -0.172 0.000 3.066 80 W HA 0.680 5.340 4.660 -0.000 0.000 0.330 80 W C 0.262 176.696 176.519 -0.143 0.000 1.253 80 W CA -0.305 56.923 57.345 -0.195 0.000 1.187 80 W CB 0.454 29.756 29.460 -0.262 0.000 1.434 80 W HN 0.739 nan 8.180 nan 0.000 0.572 81 S N -0.458 115.262 115.700 0.032 0.000 2.503 81 S HA 0.390 4.860 4.470 -0.000 0.000 0.215 81 S C -0.300 174.489 174.600 0.315 0.000 1.003 81 S CA 0.800 59.049 58.200 0.082 0.000 0.910 81 S CB -0.406 62.848 63.200 0.090 0.000 0.790 81 S HN 1.021 nan 8.310 nan 0.000 0.514 82 Y N -1.716 118.725 120.300 0.235 0.000 2.717 82 Y HA 0.602 5.152 4.550 -0.000 0.000 0.345 82 Y C -1.834 174.068 175.900 0.003 0.000 1.187 82 Y CA -1.829 56.358 58.100 0.146 0.000 1.128 82 Y CB 0.228 38.701 38.460 0.022 0.000 1.360 82 Y HN -0.028 nan 8.280 nan 0.000 0.467 83 I N 2.870 123.465 120.570 0.041 0.000 2.392 83 I HA 0.631 4.801 4.170 -0.000 0.000 0.295 83 I C -0.846 175.209 176.117 -0.103 0.000 0.985 83 I CA -1.374 59.773 61.300 -0.256 0.000 1.221 83 I CB 1.805 39.563 38.000 -0.403 0.000 1.366 83 I HN 0.483 nan 8.210 nan 0.000 0.467 84 V N 5.554 125.356 119.914 -0.186 0.000 2.487 84 V HA 0.371 4.491 4.120 -0.000 0.000 0.298 84 V C -0.294 175.713 176.094 -0.146 0.000 1.028 84 V CA -0.703 61.538 62.300 -0.099 0.000 0.860 84 V CB 1.653 33.445 31.823 -0.051 0.000 0.991 84 V HN 0.691 nan 8.190 nan 0.000 0.427 85 E N 2.277 122.411 120.200 -0.110 0.000 2.183 85 E HA 0.560 4.910 4.350 -0.000 0.000 0.271 85 E C -0.212 176.346 176.600 -0.070 0.000 0.919 85 E CA -0.520 55.819 56.400 -0.101 0.000 0.781 85 E CB 2.405 32.051 29.700 -0.090 0.000 1.140 85 E HN 0.850 nan 8.360 nan 0.000 0.402 86 T N -1.502 113.016 114.554 -0.061 0.000 2.849 86 T HA 0.132 4.482 4.350 -0.000 0.000 0.276 86 T C 1.132 175.813 174.700 -0.031 0.000 0.971 86 T CA -0.569 61.506 62.100 -0.041 0.000 0.949 86 T CB 1.209 70.055 68.868 -0.036 0.000 1.093 86 T HN 0.367 nan 8.240 nan 0.000 0.545 87 S N -0.082 115.606 115.700 -0.020 0.000 2.720 87 S HA 0.072 4.542 4.470 -0.000 0.000 0.222 87 S C 0.614 175.206 174.600 -0.013 0.000 0.958 87 S CA -0.337 57.855 58.200 -0.014 0.000 0.943 87 S CB -0.664 62.533 63.200 -0.005 0.000 0.779 87 S HN 0.680 nan 8.310 nan 0.000 0.526 88 N N 0.854 119.543 118.700 -0.018 0.000 2.238 88 N HA 0.175 4.915 4.740 -0.000 0.000 0.235 88 N C -0.857 174.640 175.510 -0.021 0.000 1.209 88 N CA -0.060 52.980 53.050 -0.016 0.000 0.879 88 N CB 1.033 39.512 38.487 -0.014 0.000 1.136 88 N HN 0.195 nan 8.380 nan 0.000 0.517 89 S N 1.384 117.068 115.700 -0.027 0.000 4.120 89 S HA 0.101 4.571 4.470 -0.000 0.000 0.215 89 S C 0.566 175.153 174.600 -0.022 0.000 1.347 89 S CA -0.211 57.970 58.200 -0.031 0.000 0.889 89 S CB 0.135 63.309 63.200 -0.044 0.000 1.585 89 S HN 0.160 nan 8.310 nan 0.000 0.447 90 D N 1.363 121.753 120.400 -0.017 0.000 2.392 90 D HA 0.017 4.657 4.640 -0.000 0.000 0.206 90 D C 0.069 176.362 176.300 -0.013 0.000 1.046 90 D CA 0.182 54.173 54.000 -0.015 0.000 0.865 90 D CB 0.083 40.877 40.800 -0.010 0.000 0.969 90 D HN 0.479 nan 8.370 nan 0.000 0.509 91 N N 0.972 119.669 118.700 -0.005 0.000 2.448 91 N HA 0.266 5.006 4.740 -0.000 0.000 0.250 91 N C 0.510 176.024 175.510 0.007 0.000 1.136 91 N CA -0.436 52.619 53.050 0.008 0.000 0.953 91 N CB 1.297 39.795 38.487 0.020 0.000 1.251 91 N HN 0.064 nan 8.380 nan 0.000 0.502 92 G N 0.640 109.435 108.800 -0.009 0.000 2.844 92 G HA2 0.064 4.024 3.960 -0.000 0.000 0.204 92 G HA3 0.064 4.024 3.960 -0.000 0.000 0.204 92 G C -0.219 174.678 174.900 -0.005 0.000 1.815 92 G CA -0.223 44.850 45.100 -0.045 0.000 0.739 92 G HN 0.402 nan 8.290 nan 0.000 0.807 93 T N -0.008 114.506 114.554 -0.066 0.000 2.727 93 T HA 0.311 4.660 4.350 -0.000 0.000 0.295 93 T C 1.397 176.181 174.700 0.140 0.000 0.915 93 T CA 0.054 62.154 62.100 0.000 0.000 1.066 93 T CB 0.516 69.292 68.868 -0.154 0.000 0.891 93 T HN 0.674 nan 8.240 nan 0.000 0.516 94 c N 2.131 120.857 118.600 0.210 0.000 2.467 94 c HA 0.213 4.783 4.570 -0.000 0.000 0.279 94 c C 1.067 175.263 174.090 0.177 0.000 1.347 94 c CA -0.836 55.560 56.329 0.111 0.000 1.748 94 c CB -1.609 40.903 42.510 0.002 0.000 1.977 94 c HN 0.840 nan 8.230 nan 0.000 0.501 95 Y N 5.051 125.486 120.300 0.224 0.000 2.383 95 Y HA 0.408 4.958 4.550 -0.000 0.000 0.344 95 Y C -1.908 174.167 175.900 0.290 0.000 0.986 95 Y CA -2.795 55.467 58.100 0.270 0.000 1.175 95 Y CB 0.541 39.214 38.460 0.354 0.000 1.152 95 Y HN 0.167 nan 8.280 nan 0.000 0.511 96 P HA 0.175 nan 4.420 nan 0.000 0.264 96 P C -0.062 177.395 177.300 0.260 0.000 1.173 96 P CA 0.772 63.932 63.100 0.100 0.000 0.761 96 P CB 0.869 32.539 31.700 -0.050 0.000 0.794 97 G N 1.074 110.005 108.800 0.220 0.000 2.337 97 G HA2 0.122 4.082 3.960 -0.000 0.000 0.298 97 G HA3 0.122 4.082 3.960 -0.000 0.000 0.298 97 G C -2.136 172.866 174.900 0.170 0.000 1.335 97 G CA -0.620 44.595 45.100 0.192 0.000 0.875 97 G HN 0.575 nan 8.290 nan 0.000 0.579 98 D N -0.407 120.047 120.400 0.090 0.000 2.198 98 D HA 0.478 5.118 4.640 -0.000 0.000 0.245 98 D C -1.010 175.349 176.300 0.098 0.000 1.079 98 D CA -0.354 53.692 54.000 0.077 0.000 0.854 98 D CB 1.386 42.198 40.800 0.019 0.000 1.148 98 D HN 0.206 nan 8.370 nan 0.000 0.456 99 F N 5.923 125.867 119.950 -0.010 0.000 2.303 99 F HA 0.254 4.781 4.527 -0.000 0.000 0.368 99 F C 0.338 176.145 175.800 0.011 0.000 1.105 99 F CA -1.133 56.854 58.000 -0.021 0.000 1.153 99 F CB 0.341 39.223 39.000 -0.196 0.000 1.362 99 F HN 0.197 nan 8.300 nan 0.000 0.511 100 I N 5.678 126.303 120.570 0.093 0.000 2.752 100 I HA -0.105 4.065 4.170 -0.000 0.000 0.289 100 I C 0.636 177.037 176.117 0.473 0.000 1.197 100 I CA 0.436 61.829 61.300 0.155 0.000 1.432 100 I CB -0.121 37.827 38.000 -0.087 0.000 1.359 100 I HN 0.663 nan 8.210 nan 0.000 0.571 101 D N 4.517 125.156 120.400 0.398 0.000 2.701 101 D HA -0.297 4.343 4.640 -0.000 0.000 0.235 101 D C 0.927 177.590 176.300 0.605 0.000 1.155 101 D CA 0.711 54.994 54.000 0.473 0.000 0.649 101 D CB -1.083 39.989 40.800 0.454 0.000 1.050 101 D HN 0.726 nan 8.370 nan 0.000 0.425 102 Y N 0.848 121.313 120.300 0.274 0.000 2.145 102 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 102 Y C 2.042 177.857 175.900 -0.142 0.000 1.145 102 Y CA 2.228 60.278 58.100 -0.083 0.000 1.148 102 Y CB 0.091 38.376 38.460 -0.291 0.000 0.981 102 Y HN -0.023 nan 8.280 nan 0.000 0.507 103 E N 0.186 120.315 120.200 -0.119 0.000 2.153 103 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 103 E C 2.060 178.567 176.600 -0.155 0.000 0.988 103 E CA 1.344 57.613 56.400 -0.219 0.000 0.811 103 E CB -0.168 29.500 29.700 -0.054 0.000 0.746 103 E HN 0.470 nan 8.360 nan 0.000 0.466 104 E N 0.070 120.278 120.200 0.014 0.000 2.072 104 E HA -0.122 4.228 4.350 -0.000 0.000 0.190 104 E C 2.021 178.589 176.600 -0.054 0.000 0.982 104 E CA 0.451 56.913 56.400 0.102 0.000 0.803 104 E CB -0.220 29.686 29.700 0.344 0.000 0.755 104 E HN 0.189 nan 8.360 nan 0.000 0.453 105 L N 1.614 122.658 121.223 -0.298 0.000 2.046 105 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 105 L C 2.163 178.712 176.870 -0.535 0.000 1.077 105 L CA 1.681 56.019 54.840 -0.837 0.000 0.747 105 L CB -0.343 40.973 42.059 -1.239 0.000 0.896 105 L HN -0.057 nan 8.230 nan 0.000 0.432 106 R N -0.589 119.597 120.500 -0.524 0.000 2.081 106 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 106 R C 2.188 178.354 176.300 -0.223 0.000 1.131 106 R CA 1.411 57.263 56.100 -0.412 0.000 0.960 106 R CB -0.345 29.652 30.300 -0.505 0.000 0.856 106 R HN 0.395 nan 8.270 nan 0.000 0.436 107 E N 0.648 120.746 120.200 -0.171 0.000 2.110 107 E HA -0.190 4.159 4.350 -0.000 0.000 0.193 107 E C 1.971 178.547 176.600 -0.040 0.000 0.988 107 E CA 1.264 57.618 56.400 -0.076 0.000 0.804 107 E CB 0.097 29.778 29.700 -0.031 0.000 0.745 107 E HN 0.161 nan 8.360 nan 0.000 0.458 108 Q N -0.166 119.599 119.800 -0.059 0.000 2.020 108 Q HA -0.130 4.210 4.340 -0.000 0.000 0.202 108 Q C 2.087 178.092 176.000 0.008 0.000 0.982 108 Q CA 0.917 56.712 55.803 -0.013 0.000 0.838 108 Q CB -0.417 28.288 28.738 -0.055 0.000 0.899 108 Q HN 0.340 nan 8.270 nan 0.000 0.423 109 L N 0.870 122.072 121.223 -0.034 0.000 2.261 109 L HA -0.106 4.234 4.340 -0.000 0.000 0.216 109 L C 2.134 179.083 176.870 0.132 0.000 1.114 109 L CA 1.261 56.142 54.840 0.070 0.000 0.777 109 L CB -1.214 40.866 42.059 0.034 0.000 0.910 109 L HN 0.135 nan 8.230 nan 0.000 0.440 110 S N -0.134 115.602 115.700 0.060 0.000 2.469 110 S HA -0.094 4.376 4.470 -0.000 0.000 0.238 110 S C 1.701 176.359 174.600 0.098 0.000 0.998 110 S CA 1.192 59.436 58.200 0.073 0.000 0.957 110 S CB -0.076 63.136 63.200 0.019 0.000 0.764 110 S HN 0.655 nan 8.310 nan 0.000 0.514 111 S N -0.105 115.652 115.700 0.095 0.000 2.593 111 S HA 0.318 4.788 4.470 -0.000 0.000 0.236 111 S C 0.024 174.679 174.600 0.092 0.000 0.991 111 S CA -0.539 57.709 58.200 0.081 0.000 0.963 111 S CB 0.199 63.436 63.200 0.061 0.000 0.865 111 S HN 0.058 nan 8.310 nan 0.000 0.488 112 V N 3.314 123.321 119.914 0.156 0.000 2.370 112 V HA 0.415 4.535 4.120 -0.000 0.000 0.279 112 V C 1.006 177.114 176.094 0.023 0.000 1.029 112 V CA -0.072 62.318 62.300 0.151 0.000 0.870 112 V CB 1.306 33.318 31.823 0.316 0.000 0.984 112 V HN 0.593 nan 8.190 nan 0.000 0.451 113 S N 2.062 117.604 115.700 -0.264 0.000 2.511 113 S HA 0.280 4.750 4.470 -0.000 0.000 0.214 113 S C 0.512 174.363 174.600 -1.247 0.000 0.997 113 S CA 0.271 58.075 58.200 -0.660 0.000 0.908 113 S CB 0.171 63.154 63.200 -0.363 0.000 0.803 113 S HN 1.092 nan 8.310 nan 0.000 0.504 114 S N 0.240 115.371 115.700 -0.949 0.000 2.645 114 S HA 0.684 5.153 4.470 -0.000 0.000 0.268 114 S C -1.348 173.084 174.600 -0.279 0.000 1.110 114 S CA -1.081 56.545 58.200 -0.956 0.000 0.823 114 S CB 0.456 63.316 63.200 -0.565 0.000 1.091 114 S HN 0.819 nan 8.310 nan 0.000 0.466 115 F N -0.965 119.003 119.950 0.030 0.000 2.789 115 F HA 0.939 5.466 4.527 -0.000 0.000 0.319 115 F C -1.332 174.601 175.800 0.223 0.000 1.168 115 F CA -1.389 56.724 58.000 0.188 0.000 0.934 115 F CB 0.484 39.687 39.000 0.339 0.000 1.375 115 F HN 0.601 nan 8.300 nan 0.000 0.480 116 E N 0.996 121.572 120.200 0.627 0.000 2.182 116 E HA 0.331 4.681 4.350 -0.000 0.000 0.258 116 E C -1.153 175.685 176.600 0.397 0.000 0.879 116 E CA -0.733 55.938 56.400 0.450 0.000 0.754 116 E CB 1.799 31.657 29.700 0.263 0.000 1.162 116 E HN 0.593 nan 8.360 nan 0.000 0.419 117 K N 3.787 124.380 120.400 0.321 0.000 2.298 117 K HA 0.451 4.771 4.320 -0.000 0.000 0.280 117 K C -0.988 175.709 176.600 0.162 0.000 1.032 117 K CA -0.340 55.943 56.287 -0.007 0.000 0.958 117 K CB 0.408 32.869 32.500 -0.066 0.000 0.978 117 K HN 0.464 nan 8.250 nan 0.000 0.472 118 F N 0.135 119.990 119.950 -0.159 0.000 2.619 118 F HA 0.290 4.817 4.527 -0.000 0.000 0.308 118 F C -0.863 174.730 175.800 -0.345 0.000 1.097 118 F CA -1.161 56.753 58.000 -0.143 0.000 0.953 118 F CB 1.291 40.209 39.000 -0.137 0.000 1.287 118 F HN 0.501 nan 8.300 nan 0.000 0.446 119 E N 3.963 123.886 120.200 -0.462 0.000 1.791 119 E HA 0.134 4.484 4.350 -0.000 0.000 0.263 119 E C 1.065 177.308 176.600 -0.596 0.000 1.213 119 E CA -0.184 55.677 56.400 -0.899 0.000 0.991 119 E CB 0.358 29.582 29.700 -0.794 0.000 1.068 119 E HN 0.864 nan 8.360 nan 0.000 0.417 120 I N 3.854 123.875 120.570 -0.913 0.000 2.194 120 I HA -0.233 3.937 4.170 -0.000 0.000 0.246 120 I C -0.065 175.596 176.117 -0.760 0.000 1.093 120 I CA 1.384 62.124 61.300 -0.934 0.000 1.355 120 I CB 0.206 37.395 38.000 -1.352 0.000 1.046 120 I HN 0.409 nan 8.210 nan 0.000 0.413 121 F N 1.339 121.100 119.950 -0.316 0.000 2.564 121 F HA 0.401 4.928 4.527 -0.000 0.000 0.368 121 F C -2.301 173.374 175.800 -0.208 0.000 1.127 121 F CA -2.246 55.614 58.000 -0.232 0.000 1.170 121 F CB 0.679 39.609 39.000 -0.115 0.000 1.397 121 F HN -0.169 nan 8.300 nan 0.000 0.493 122 P HA -0.124 nan 4.420 nan 0.000 0.259 122 P C 0.848 178.144 177.300 -0.007 0.000 1.163 122 P CA 0.461 63.517 63.100 -0.074 0.000 0.760 122 P CB 0.776 32.431 31.700 -0.074 0.000 0.762 123 K N 3.107 123.545 120.400 0.063 0.000 2.044 123 K HA -0.136 4.184 4.320 -0.000 0.000 0.210 123 K C 0.456 177.133 176.600 0.128 0.000 1.049 123 K CA 1.701 58.089 56.287 0.168 0.000 0.927 123 K CB -0.266 32.323 32.500 0.148 0.000 0.713 123 K HN 0.544 nan 8.250 nan 0.000 0.443 124 T N -0.814 113.773 114.554 0.055 0.000 3.016 124 T HA 0.341 4.690 4.350 -0.000 0.000 0.335 124 T C 0.070 174.760 174.700 -0.016 0.000 1.176 124 T CA -0.072 62.047 62.100 0.032 0.000 0.987 124 T CB 0.913 69.799 68.868 0.030 0.000 1.073 124 T HN 0.408 nan 8.240 nan 0.000 0.547 125 S N 1.376 117.046 115.700 -0.051 0.000 1.977 125 S HA -0.156 4.314 4.470 -0.000 0.000 0.234 125 S C 1.257 175.727 174.600 -0.216 0.000 0.848 125 S CA 0.416 58.557 58.200 -0.099 0.000 1.004 125 S CB -1.716 61.436 63.200 -0.080 0.000 1.054 125 S HN 0.530 nan 8.310 nan 0.000 0.540 126 S N 0.367 115.831 115.700 -0.393 0.000 2.458 126 S HA 0.280 4.750 4.470 -0.000 0.000 0.223 126 S C -0.037 173.918 174.600 -1.075 0.000 1.019 126 S CA 0.515 58.187 58.200 -0.881 0.000 0.937 126 S CB -0.308 62.108 63.200 -1.306 0.000 0.788 126 S HN 0.744 nan 8.310 nan 0.000 0.511 127 W N 1.613 122.879 121.300 -0.058 0.000 1.986 127 W HA 0.429 5.089 4.660 -0.000 0.000 0.287 127 W C -2.493 174.027 176.519 0.001 0.000 0.866 127 W CA -1.899 55.427 57.345 -0.031 0.000 2.056 127 W CB -0.058 29.368 29.460 -0.058 0.000 2.290 127 W HN 0.071 nan 8.180 nan 0.000 0.396 128 P HA -0.195 nan 4.420 nan 0.000 0.216 128 P C 0.885 178.192 177.300 0.011 0.000 1.153 128 P CA 1.655 64.776 63.100 0.034 0.000 0.858 128 P CB 0.319 32.014 31.700 -0.009 0.000 0.789 129 N N -0.983 117.715 118.700 -0.003 0.000 2.295 129 N HA 0.044 4.784 4.740 -0.000 0.000 0.221 129 N C -0.092 175.050 175.510 -0.613 0.000 1.129 129 N CA 0.324 53.227 53.050 -0.244 0.000 0.836 129 N CB -0.016 38.298 38.487 -0.288 0.000 1.040 129 N HN 0.381 nan 8.380 nan 0.000 0.494 130 H N -0.414 118.615 119.070 -0.070 0.000 3.012 130 H HA 0.178 4.734 4.556 -0.000 0.000 0.367 130 H C -0.746 174.529 175.328 -0.088 0.000 1.211 130 H CA -0.633 55.321 56.048 -0.157 0.000 1.139 130 H CB 2.086 31.685 29.762 -0.272 0.000 1.838 130 H HN -0.017 nan 8.280 nan 0.000 0.550 131 E N 1.417 121.616 120.200 -0.002 0.000 2.290 131 E HA 0.095 4.445 4.350 -0.000 0.000 0.277 131 E C -0.011 176.569 176.600 -0.033 0.000 1.035 131 E CA -0.205 56.179 56.400 -0.027 0.000 0.873 131 E CB 0.583 30.243 29.700 -0.066 0.000 1.029 131 E HN 0.688 nan 8.360 nan 0.000 0.419 132 T N 2.078 116.628 114.554 -0.006 0.000 3.327 132 T HA 0.271 4.621 4.350 -0.000 0.000 0.244 132 T C 0.332 175.026 174.700 -0.011 0.000 1.074 132 T CA -0.617 61.485 62.100 0.003 0.000 1.156 132 T CB -0.304 68.624 68.868 0.100 0.000 1.087 132 T HN 0.640 nan 8.240 nan 0.000 0.575 133 R N 0.376 120.782 120.500 -0.156 0.000 3.718 133 R HA -0.187 4.153 4.340 -0.000 0.000 0.221 133 R C 1.265 177.327 176.300 -0.397 0.000 1.107 133 R CA 0.969 56.928 56.100 -0.235 0.000 0.735 133 R CB -1.340 28.814 30.300 -0.244 0.000 1.131 133 R HN 0.678 nan 8.270 nan 0.000 0.558 134 G N 0.977 109.550 108.800 -0.377 0.000 3.455 134 G HA2 0.338 4.298 3.960 -0.000 0.000 0.250 134 G HA3 0.338 4.298 3.960 -0.000 0.000 0.250 134 G C 0.306 174.936 174.900 -0.451 0.000 1.071 134 G CA 0.029 44.778 45.100 -0.586 0.000 1.812 134 G HN 0.177 nan 8.290 nan 0.000 0.643 135 V N -2.393 117.317 119.914 -0.341 0.000 3.019 135 V HA 0.987 5.107 4.120 -0.000 0.000 0.317 135 V C -0.294 175.772 176.094 -0.047 0.000 1.094 135 V CA -0.770 61.486 62.300 -0.073 0.000 1.000 135 V CB 2.006 33.825 31.823 -0.006 0.000 1.060 135 V HN 0.159 nan 8.190 nan 0.000 0.443 136 T N 0.323 114.975 114.554 0.163 0.000 2.889 136 T HA 0.650 5.000 4.350 -0.000 0.000 0.315 136 T C 0.642 175.457 174.700 0.191 0.000 1.291 136 T CA 0.235 62.467 62.100 0.220 0.000 1.028 136 T CB 1.715 70.892 68.868 0.515 0.000 1.235 136 T HN 1.584 nan 8.240 nan 0.000 0.491 137 A N 1.959 124.866 122.820 0.145 0.000 2.172 137 A HA 0.380 4.700 4.320 -0.000 0.000 0.216 137 A C 2.283 179.931 177.584 0.107 0.000 1.154 137 A CA 1.668 53.767 52.037 0.102 0.000 0.701 137 A CB -0.814 18.228 19.000 0.070 0.000 0.789 137 A HN 1.150 nan 8.150 nan 0.000 0.465 138 A N -1.778 121.135 122.820 0.154 0.000 2.066 138 A HA 0.064 4.384 4.320 -0.000 0.000 0.218 138 A C 1.064 178.713 177.584 0.109 0.000 1.157 138 A CA 1.151 53.258 52.037 0.115 0.000 0.670 138 A CB -0.501 18.560 19.000 0.103 0.000 0.804 138 A HN 0.533 nan 8.150 nan 0.000 0.453 139 c N 1.421 120.101 118.600 0.133 0.000 3.273 139 c HA 0.374 4.944 4.570 -0.000 0.000 0.227 139 c C -2.392 171.747 174.090 0.083 0.000 1.409 139 c CA -1.613 54.742 56.329 0.043 0.000 1.516 139 c CB 0.015 42.477 42.510 -0.081 0.000 1.853 139 c HN 0.423 nan 8.230 nan 0.000 0.472 140 P HA 0.212 nan 4.420 nan 0.000 0.274 140 P C -1.211 176.193 177.300 0.173 0.000 1.256 140 P CA 0.134 63.299 63.100 0.108 0.000 0.795 140 P CB 1.243 32.983 31.700 0.066 0.000 1.038 141 Y N 0.054 120.366 120.300 0.020 0.000 2.299 141 Y HA 0.397 4.947 4.550 -0.000 0.000 0.318 141 Y C -0.366 175.544 175.900 0.017 0.000 1.205 141 Y CA 0.002 58.112 58.100 0.017 0.000 1.106 141 Y CB 0.611 39.084 38.460 0.021 0.000 1.246 141 Y HN 0.776 nan 8.280 nan 0.000 0.415 142 A N 3.837 126.340 122.820 -0.528 0.000 2.739 142 A HA 0.070 4.390 4.320 -0.000 0.000 0.296 142 A C 1.934 179.428 177.584 -0.150 0.000 1.488 142 A CA 1.920 53.721 52.037 -0.394 0.000 0.746 142 A CB -2.088 16.624 19.000 -0.481 0.000 1.047 142 A HN 2.709 nan 8.150 nan 0.000 0.477 143 G N -1.898 106.848 108.800 -0.091 0.000 2.480 143 G HA2 0.044 4.004 3.960 -0.000 0.000 0.246 143 G HA3 0.044 4.004 3.960 -0.000 0.000 0.246 143 G C 1.211 176.112 174.900 0.001 0.000 1.073 143 G CA 1.638 46.718 45.100 -0.034 0.000 0.643 143 G HN 2.591 nan 8.290 nan 0.000 0.525 144 A N 0.267 123.096 122.820 0.015 0.000 2.287 144 A HA 0.738 5.058 4.320 -0.000 0.000 0.273 144 A C 0.864 178.494 177.584 0.076 0.000 1.091 144 A CA 0.904 52.967 52.037 0.044 0.000 0.817 144 A CB 0.529 19.561 19.000 0.053 0.000 1.069 144 A HN 1.067 nan 8.150 nan 0.000 0.492 145 S N 0.182 115.923 115.700 0.068 0.000 2.562 145 S HA 0.444 4.914 4.470 -0.000 0.000 0.281 145 S C 0.509 175.178 174.600 0.114 0.000 1.333 145 S CA 0.173 58.425 58.200 0.086 0.000 1.052 145 S CB 0.783 64.016 63.200 0.056 0.000 0.884 145 S HN 0.889 nan 8.310 nan 0.000 0.506 146 S N 0.503 116.292 115.700 0.149 0.000 3.121 146 S HA 0.882 5.352 4.470 -0.000 0.000 0.324 146 S C -1.917 172.848 174.600 0.275 0.000 1.192 146 S CA -0.509 57.793 58.200 0.171 0.000 0.937 146 S CB 0.704 64.001 63.200 0.161 0.000 1.336 146 S HN 0.543 nan 8.310 nan 0.000 0.664 147 F N -0.173 119.765 119.950 -0.020 0.000 2.858 147 F HA 0.502 5.029 4.527 -0.000 0.000 0.319 147 F C -1.856 173.882 175.800 -0.103 0.000 1.166 147 F CA -1.085 56.869 58.000 -0.076 0.000 0.899 147 F CB 0.311 39.365 39.000 0.091 0.000 1.332 147 F HN 0.644 nan 8.300 nan 0.000 0.461 148 Y N 3.439 123.365 120.300 -0.623 0.000 2.702 148 Y HA 0.177 4.727 4.550 -0.000 0.000 0.336 148 Y C 1.571 177.405 175.900 -0.110 0.000 1.235 148 Y CA -0.027 57.844 58.100 -0.381 0.000 1.492 148 Y CB 0.308 38.444 38.460 -0.540 0.000 1.308 148 Y HN 0.277 nan 8.280 nan 0.000 0.589 149 R N 1.279 121.819 120.500 0.068 0.000 2.236 149 R HA -0.034 4.305 4.340 -0.000 0.000 0.208 149 R C 0.167 176.503 176.300 0.059 0.000 1.036 149 R CA 0.581 56.696 56.100 0.026 0.000 1.001 149 R CB -0.238 30.014 30.300 -0.081 0.000 0.896 149 R HN 0.649 nan 8.270 nan 0.000 0.464 150 N N 0.204 118.950 118.700 0.078 0.000 2.205 150 N HA 0.171 4.911 4.740 -0.000 0.000 0.201 150 N C 0.062 175.659 175.510 0.145 0.000 1.128 150 N CA 0.159 53.276 53.050 0.112 0.000 0.867 150 N CB 1.052 39.553 38.487 0.022 0.000 0.996 150 N HN 0.105 nan 8.380 nan 0.000 0.503 151 L N 0.480 121.819 121.223 0.194 0.000 2.354 151 L HA 0.532 4.872 4.340 -0.000 0.000 0.264 151 L C -0.757 176.353 176.870 0.400 0.000 1.008 151 L CA -0.698 54.294 54.840 0.252 0.000 0.819 151 L CB 2.925 45.128 42.059 0.240 0.000 1.339 151 L HN -0.162 nan 8.230 nan 0.000 0.420 152 L N 1.810 123.219 121.223 0.310 0.000 2.372 152 L HA 0.365 4.705 4.340 -0.000 0.000 0.273 152 L C -1.385 175.571 176.870 0.143 0.000 0.989 152 L CA -0.392 54.588 54.840 0.233 0.000 0.841 152 L CB 1.643 43.768 42.059 0.110 0.000 1.225 152 L HN 0.650 nan 8.230 nan 0.000 0.414 153 W N 7.524 128.722 121.300 -0.170 0.000 2.481 153 W HA 0.334 4.994 4.660 -0.000 0.000 0.320 153 W C -1.108 175.239 176.519 -0.287 0.000 1.209 153 W CA -0.796 56.326 57.345 -0.372 0.000 1.400 153 W CB 0.262 29.184 29.460 -0.897 0.000 1.361 153 W HN 0.329 nan 8.180 nan 0.000 0.456 154 L N 7.349 128.644 121.223 0.119 0.000 2.334 154 L HA 0.547 4.887 4.340 -0.000 0.000 0.277 154 L C 0.553 177.525 176.870 0.170 0.000 1.075 154 L CA -0.875 53.940 54.840 -0.041 0.000 0.804 154 L CB 1.018 42.881 42.059 -0.327 0.000 1.174 154 L HN 0.224 nan 8.230 nan 0.000 0.438 155 V N -0.476 119.475 119.914 0.062 0.000 3.167 155 V HA 0.531 4.651 4.120 -0.000 0.000 0.310 155 V C -0.527 175.659 176.094 0.153 0.000 1.207 155 V CA -1.280 61.097 62.300 0.129 0.000 1.059 155 V CB 1.768 33.475 31.823 -0.192 0.000 1.079 155 V HN 0.792 nan 8.190 nan 0.000 0.446 156 K N 1.052 121.584 120.400 0.221 0.000 2.440 156 K HA 0.227 4.547 4.320 -0.000 0.000 0.270 156 K C -0.461 176.133 176.600 -0.011 0.000 0.980 156 K CA -0.156 56.220 56.287 0.149 0.000 0.953 156 K CB 0.593 33.191 32.500 0.164 0.000 0.925 156 K HN 0.800 nan 8.250 nan 0.000 0.497 157 K N 1.402 121.760 120.400 -0.071 0.000 2.425 157 K HA 0.218 4.538 4.320 -0.000 0.000 0.259 157 K C -0.419 176.139 176.600 -0.070 0.000 0.978 157 K CA -0.067 56.167 56.287 -0.088 0.000 0.883 157 K CB 0.861 33.278 32.500 -0.138 0.000 1.110 157 K HN 0.912 nan 8.250 nan 0.000 0.436 158 G N 4.912 113.681 108.800 -0.051 0.000 2.359 158 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.298 158 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.298 158 G C -0.045 174.839 174.900 -0.028 0.000 1.030 158 G CA 0.407 45.483 45.100 -0.040 0.000 1.149 158 G HN 1.007 nan 8.290 nan 0.000 0.512 159 N N -1.944 116.745 118.700 -0.018 0.000 2.708 159 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 159 N C 0.085 175.606 175.510 0.017 0.000 1.097 159 N CA 1.924 54.973 53.050 -0.001 0.000 0.710 159 N CB -1.049 37.435 38.487 -0.005 0.000 1.032 159 N HN 1.310 nan 8.380 nan 0.000 0.551 160 S N -0.141 115.571 115.700 0.020 0.000 2.603 160 S HA 0.422 4.891 4.470 -0.000 0.000 0.274 160 S C -1.498 173.133 174.600 0.052 0.000 1.168 160 S CA -0.653 57.568 58.200 0.034 0.000 0.963 160 S CB 1.076 64.267 63.200 -0.014 0.000 1.078 160 S HN 0.277 nan 8.310 nan 0.000 0.477 161 Y N 5.950 126.257 120.300 0.012 0.000 2.805 161 Y HA 0.475 5.025 4.550 -0.000 0.000 0.339 161 Y C -2.588 173.365 175.900 0.087 0.000 1.012 161 Y CA -2.025 56.121 58.100 0.076 0.000 1.262 161 Y CB 1.079 39.634 38.460 0.159 0.000 1.100 161 Y HN 0.480 nan 8.280 nan 0.000 0.559 162 P HA 0.032 nan 4.420 nan 0.000 0.272 162 P C -1.125 176.344 177.300 0.283 0.000 1.223 162 P CA -0.457 62.718 63.100 0.125 0.000 0.784 162 P CB 0.674 32.352 31.700 -0.036 0.000 0.923 163 K N 2.925 123.443 120.400 0.198 0.000 2.419 163 K HA 0.102 4.422 4.320 -0.000 0.000 0.282 163 K C -0.368 176.332 176.600 0.166 0.000 1.056 163 K CA -0.268 56.118 56.287 0.164 0.000 1.035 163 K CB -0.601 31.969 32.500 0.116 0.000 0.921 163 K HN 0.299 nan 8.250 nan 0.000 0.472 164 L N 1.533 122.844 121.223 0.148 0.000 2.360 164 L HA 0.597 4.937 4.340 -0.000 0.000 0.271 164 L C -0.342 176.584 176.870 0.094 0.000 1.057 164 L CA -0.243 54.672 54.840 0.125 0.000 0.803 164 L CB 1.916 43.955 42.059 -0.033 0.000 1.207 164 L HN 0.482 nan 8.230 nan 0.000 0.445 165 S N 1.109 116.867 115.700 0.097 0.000 2.750 165 S HA 0.695 5.165 4.470 -0.000 0.000 0.276 165 S C -1.033 173.589 174.600 0.037 0.000 1.165 165 S CA -0.634 57.614 58.200 0.079 0.000 1.047 165 S CB 0.500 63.741 63.200 0.068 0.000 1.056 165 S HN 0.790 nan 8.310 nan 0.000 0.481 166 K N 2.164 122.584 120.400 0.034 0.000 2.443 166 K HA 0.758 5.078 4.320 -0.000 0.000 0.252 166 K C -1.154 175.515 176.600 0.116 0.000 0.933 166 K CA -0.301 55.923 56.287 -0.106 0.000 0.792 166 K CB 1.994 34.149 32.500 -0.575 0.000 1.185 166 K HN 0.504 nan 8.250 nan 0.000 0.425 167 S N 1.787 117.613 115.700 0.210 0.000 2.600 167 S HA 0.573 5.043 4.470 -0.000 0.000 0.300 167 S C -1.863 173.037 174.600 0.499 0.000 1.087 167 S CA -0.656 57.754 58.200 0.351 0.000 0.965 167 S CB 1.059 64.366 63.200 0.179 0.000 1.089 167 S HN 0.507 nan 8.310 nan 0.000 0.496 168 Y N 0.923 121.396 120.300 0.289 0.000 2.396 168 Y HA 0.571 5.121 4.550 0.000 0.000 0.332 168 Y C -1.605 174.349 175.900 0.090 0.000 1.034 168 Y CA -0.778 57.407 58.100 0.141 0.000 1.057 168 Y CB 0.800 39.236 38.460 -0.041 0.000 1.220 168 Y HN 0.409 nan 8.280 nan 0.000 0.440 169 V N 5.753 125.219 119.914 -0.748 0.000 2.407 169 V HA 0.226 4.346 4.120 -0.000 0.000 0.278 169 V C -0.081 175.418 176.094 -0.992 0.000 1.037 169 V CA -0.916 61.028 62.300 -0.593 0.000 0.900 169 V CB 1.191 32.829 31.823 -0.309 0.000 0.983 169 V HN 0.776 nan 8.190 nan 0.000 0.459 170 N N 4.754 123.139 118.700 -0.526 0.000 2.421 170 N HA 0.088 4.828 4.740 -0.000 0.000 0.260 170 N C 0.360 175.774 175.510 -0.160 0.000 1.173 170 N CA 0.153 53.056 53.050 -0.244 0.000 0.960 170 N CB 0.135 38.665 38.487 0.071 0.000 1.273 170 N HN 0.585 nan 8.380 nan 0.000 0.497 171 N N 2.654 121.246 118.700 -0.179 0.000 2.238 171 N HA 0.068 4.808 4.740 -0.000 0.000 0.222 171 N C 0.293 175.750 175.510 -0.088 0.000 1.133 171 N CA -0.151 52.829 53.050 -0.118 0.000 0.854 171 N CB 0.555 38.964 38.487 -0.131 0.000 1.041 171 N HN 0.431 nan 8.380 nan 0.000 0.510 172 K N 0.119 120.475 120.400 -0.072 0.000 2.486 172 K HA 0.086 4.406 4.320 -0.000 0.000 0.194 172 K C 1.126 177.714 176.600 -0.020 0.000 1.033 172 K CA 0.220 56.462 56.287 -0.075 0.000 1.004 172 K CB -0.120 32.327 32.500 -0.087 0.000 0.798 172 K HN 0.280 nan 8.250 nan 0.000 0.495 173 G N 2.529 111.325 108.800 -0.006 0.000 2.153 173 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.252 173 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.252 173 G C -0.033 174.887 174.900 0.034 0.000 0.994 173 G CA 1.239 46.345 45.100 0.010 0.000 0.698 173 G HN 0.472 nan 8.290 nan 0.000 0.521 174 K N -1.175 119.258 120.400 0.055 0.000 2.571 174 K HA 0.556 4.876 4.320 -0.000 0.000 0.289 174 K C -0.670 176.001 176.600 0.118 0.000 1.028 174 K CA -1.127 55.209 56.287 0.082 0.000 0.895 174 K CB 1.103 33.655 32.500 0.086 0.000 1.534 174 K HN 0.072 nan 8.250 nan 0.000 0.421 175 E N 0.893 121.174 120.200 0.136 0.000 2.465 175 E HA 0.106 4.456 4.350 -0.000 0.000 0.260 175 E C -0.757 175.971 176.600 0.214 0.000 0.980 175 E CA -0.141 56.361 56.400 0.170 0.000 0.927 175 E CB 0.984 30.788 29.700 0.172 0.000 0.934 175 E HN 0.230 nan 8.360 nan 0.000 0.459 176 V N 4.726 124.786 119.914 0.244 0.000 2.409 176 V HA 0.128 4.248 4.120 -0.000 0.000 0.291 176 V C -0.525 175.736 176.094 0.278 0.000 1.020 176 V CA -0.799 61.679 62.300 0.296 0.000 0.848 176 V CB 1.358 33.408 31.823 0.378 0.000 0.990 176 V HN 0.465 nan 8.190 nan 0.000 0.430 177 L N 7.892 129.280 121.223 0.275 0.000 2.325 177 L HA 0.518 4.857 4.340 -0.000 0.000 0.284 177 L C -0.348 176.680 176.870 0.263 0.000 1.089 177 L CA 0.579 55.589 54.840 0.283 0.000 0.836 177 L CB 0.988 43.179 42.059 0.221 0.000 1.184 177 L HN 0.427 nan 8.230 nan 0.000 0.444 178 V N 6.739 126.837 119.914 0.308 0.000 2.459 178 V HA 0.505 4.625 4.120 -0.000 0.000 0.295 178 V C 0.008 176.379 176.094 0.461 0.000 1.029 178 V CA -0.525 61.958 62.300 0.305 0.000 0.874 178 V CB 1.564 33.590 31.823 0.340 0.000 0.985 178 V HN 0.636 nan 8.190 nan 0.000 0.438 179 L N 4.599 126.044 121.223 0.369 0.000 2.319 179 L HA 0.886 5.225 4.340 -0.000 0.000 0.267 179 L C -0.600 176.527 176.870 0.429 0.000 1.011 179 L CA -0.150 54.868 54.840 0.298 0.000 0.818 179 L CB 1.950 44.079 42.059 0.116 0.000 1.316 179 L HN 0.894 nan 8.230 nan 0.000 0.432 180 W N 0.346 121.705 121.300 0.098 0.000 2.926 180 W HA 0.803 5.463 4.660 -0.000 0.000 0.361 180 W C -1.092 175.429 176.519 0.004 0.000 1.195 180 W CA -0.979 56.403 57.345 0.063 0.000 1.177 180 W CB 0.743 30.319 29.460 0.194 0.000 1.453 180 W HN 0.654 nan 8.180 nan 0.000 0.571 181 G N 0.075 108.941 108.800 0.111 0.000 2.694 181 G HA2 0.698 4.658 3.960 -0.000 0.000 0.290 181 G HA3 0.698 4.658 3.960 -0.000 0.000 0.290 181 G C -2.395 172.448 174.900 -0.095 0.000 1.386 181 G CA -1.106 43.888 45.100 -0.177 0.000 0.872 181 G HN 0.885 nan 8.290 nan 0.000 0.475 182 V N 1.161 120.948 119.914 -0.211 0.000 2.483 182 V HA 0.375 4.494 4.120 -0.000 0.000 0.297 182 V C -0.359 175.530 176.094 -0.340 0.000 1.027 182 V CA -0.873 61.268 62.300 -0.266 0.000 0.855 182 V CB 1.342 33.001 31.823 -0.274 0.000 0.995 182 V HN 0.871 nan 8.190 nan 0.000 0.424 183 H N 4.924 123.698 119.070 -0.493 0.000 2.511 183 H HA 0.440 4.996 4.556 -0.000 0.000 0.346 183 H C -1.092 173.970 175.328 -0.445 0.000 1.128 183 H CA -0.510 55.287 56.048 -0.417 0.000 1.342 183 H CB 1.039 30.602 29.762 -0.331 0.000 1.470 183 H HN 0.689 nan 8.280 nan 0.000 0.546 184 H N 5.292 123.944 119.070 -0.697 0.000 2.866 184 H HA 0.217 4.773 4.556 -0.000 0.000 0.287 184 H C -2.467 172.584 175.328 -0.461 0.000 1.106 184 H CA -1.691 54.113 56.048 -0.407 0.000 1.396 184 H CB 1.384 31.054 29.762 -0.152 0.000 1.469 184 H HN 0.504 nan 8.280 nan 0.000 0.500 185 P HA -0.027 nan 4.420 nan 0.000 0.269 185 P C -1.596 175.761 177.300 0.096 0.000 1.217 185 P CA -0.971 62.160 63.100 0.052 0.000 0.783 185 P CB 0.974 32.790 31.700 0.194 0.000 0.898 186 P HA -0.032 nan 4.420 nan 0.000 0.224 186 P C 0.056 177.404 177.300 0.081 0.000 1.157 186 P CA 1.300 64.461 63.100 0.102 0.000 0.799 186 P CB 0.225 31.991 31.700 0.110 0.000 0.809 187 T N -4.290 110.315 114.554 0.085 0.000 2.900 187 T HA 0.346 4.696 4.350 -0.000 0.000 0.303 187 T C 1.058 175.798 174.700 0.068 0.000 1.142 187 T CA -0.074 62.065 62.100 0.066 0.000 1.007 187 T CB 1.437 70.338 68.868 0.054 0.000 1.156 187 T HN -0.074 nan 8.240 nan 0.000 0.490 188 S N 0.960 116.694 115.700 0.056 0.000 2.419 188 S HA -0.131 4.339 4.470 -0.000 0.000 0.235 188 S C 1.763 176.391 174.600 0.047 0.000 1.019 188 S CA 1.566 59.799 58.200 0.055 0.000 0.982 188 S CB -1.286 61.941 63.200 0.044 0.000 0.789 188 S HN 0.813 nan 8.310 nan 0.000 0.490 189 T N 2.337 116.915 114.554 0.038 0.000 2.821 189 T HA -0.059 4.290 4.350 -0.000 0.000 0.267 189 T C 1.396 176.108 174.700 0.019 0.000 1.046 189 T CA 1.419 63.534 62.100 0.025 0.000 1.139 189 T CB -0.461 68.419 68.868 0.020 0.000 0.871 189 T HN 0.472 nan 8.240 nan 0.000 0.454 190 D N 0.850 121.272 120.400 0.037 0.000 2.117 190 D HA -0.085 4.555 4.640 -0.000 0.000 0.198 190 D C 2.275 178.586 176.300 0.018 0.000 0.982 190 D CA 0.965 54.984 54.000 0.033 0.000 0.828 190 D CB -0.298 40.556 40.800 0.090 0.000 0.967 190 D HN 0.291 nan 8.370 nan 0.000 0.464 191 Q N 1.229 121.075 119.800 0.077 0.000 2.045 191 Q HA -0.208 4.132 4.340 -0.000 0.000 0.206 191 Q C 2.029 178.072 176.000 0.072 0.000 0.991 191 Q CA 1.754 57.639 55.803 0.137 0.000 0.851 191 Q CB -0.430 28.393 28.738 0.143 0.000 0.911 191 Q HN 0.216 nan 8.270 nan 0.000 0.418 192 Q N -0.741 119.084 119.800 0.042 0.000 2.167 192 Q HA -0.114 4.225 4.340 -0.000 0.000 0.202 192 Q C 2.005 177.991 176.000 -0.024 0.000 0.970 192 Q CA 1.546 57.364 55.803 0.024 0.000 0.855 192 Q CB -0.232 28.521 28.738 0.025 0.000 0.911 192 Q HN 0.460 nan 8.270 nan 0.000 0.438 193 S N -0.505 115.161 115.700 -0.057 0.000 2.453 193 S HA 0.001 4.471 4.470 -0.000 0.000 0.231 193 S C 1.787 176.278 174.600 -0.182 0.000 1.005 193 S CA 0.465 58.610 58.200 -0.092 0.000 0.949 193 S CB 0.105 63.258 63.200 -0.078 0.000 0.774 193 S HN 0.421 nan 8.310 nan 0.000 0.510 194 L N -1.185 119.841 121.223 -0.328 0.000 2.388 194 L HA 0.262 4.602 4.340 -0.000 0.000 0.209 194 L C 0.766 177.254 176.870 -0.637 0.000 1.061 194 L CA 0.529 54.981 54.840 -0.647 0.000 0.834 194 L CB 0.089 41.483 42.059 -1.108 0.000 1.029 194 L HN 0.369 nan 8.230 nan 0.000 0.473 195 Y N -2.161 118.152 120.300 0.022 0.000 2.675 195 Y HA 0.218 4.768 4.550 -0.000 0.000 0.248 195 Y C 1.190 177.085 175.900 -0.009 0.000 1.161 195 Y CA -0.581 57.502 58.100 -0.028 0.000 1.203 195 Y CB 0.493 38.782 38.460 -0.286 0.000 1.262 195 Y HN -0.045 nan 8.280 nan 0.000 0.544 196 Q N -0.385 119.477 119.800 0.103 0.000 1.887 196 Q HA -0.308 4.032 4.340 -0.000 0.000 0.171 196 Q C -0.449 175.595 176.000 0.074 0.000 2.939 196 Q CA 2.060 57.913 55.803 0.084 0.000 0.197 196 Q CB -1.485 27.319 28.738 0.110 0.000 0.214 196 Q HN 0.581 nan 8.270 nan 0.000 0.365 197 N N 0.564 119.307 118.700 0.072 0.000 2.447 197 N HA 0.291 5.031 4.740 -0.000 0.000 0.263 197 N C 0.723 176.257 175.510 0.042 0.000 1.226 197 N CA 0.778 53.853 53.050 0.042 0.000 0.906 197 N CB 0.763 39.251 38.487 0.003 0.000 1.060 197 N HN 0.462 nan 8.380 nan 0.000 0.468 198 A N 2.272 125.119 122.820 0.043 0.000 1.970 198 A HA -0.038 4.282 4.320 -0.000 0.000 0.216 198 A C 0.398 178.007 177.584 0.041 0.000 1.170 198 A CA 0.913 52.977 52.037 0.046 0.000 0.645 198 A CB 0.215 19.240 19.000 0.042 0.000 0.816 198 A HN 0.609 nan 8.150 nan 0.000 0.447 199 D N 0.604 121.028 120.400 0.040 0.000 2.930 199 D HA 0.491 5.131 4.640 -0.000 0.000 0.304 199 D C 0.061 176.399 176.300 0.063 0.000 1.298 199 D CA 0.174 54.204 54.000 0.050 0.000 0.949 199 D CB 0.616 41.448 40.800 0.054 0.000 1.013 199 D HN 0.378 nan 8.370 nan 0.000 0.510 200 A N 1.262 124.085 122.820 0.004 0.000 2.296 200 A HA 0.604 4.924 4.320 -0.000 0.000 0.264 200 A C -0.474 177.129 177.584 0.032 0.000 1.097 200 A CA -0.216 51.779 52.037 -0.071 0.000 0.811 200 A CB 0.446 19.286 19.000 -0.266 0.000 1.072 200 A HN 0.432 nan 8.150 nan 0.000 0.495 201 Y N -3.274 116.968 120.300 -0.097 0.000 2.624 201 Y HA 0.624 5.174 4.550 -0.000 0.000 0.334 201 Y C -1.453 174.426 175.900 -0.036 0.000 1.155 201 Y CA -1.425 56.647 58.100 -0.048 0.000 1.046 201 Y CB 0.681 39.128 38.460 -0.022 0.000 1.316 201 Y HN 0.488 nan 8.280 nan 0.000 0.457 202 V N 2.067 122.072 119.914 0.151 0.000 2.656 202 V HA 0.706 4.826 4.120 -0.000 0.000 0.307 202 V C -0.689 175.620 176.094 0.358 0.000 1.051 202 V CA -0.583 61.781 62.300 0.107 0.000 0.893 202 V CB 1.640 33.506 31.823 0.072 0.000 0.999 202 V HN 0.873 nan 8.190 nan 0.000 0.426 203 S N 2.827 118.672 115.700 0.241 0.000 2.513 203 S HA 0.880 5.350 4.470 -0.000 0.000 0.299 203 S C -1.173 173.420 174.600 -0.011 0.000 1.087 203 S CA -0.429 57.877 58.200 0.176 0.000 1.012 203 S CB 1.715 65.045 63.200 0.217 0.000 1.044 203 S HN 0.526 nan 8.310 nan 0.000 0.485 204 V N 2.894 122.771 119.914 -0.061 0.000 2.668 204 V HA 0.832 4.952 4.120 -0.000 0.000 0.304 204 V C 0.283 176.325 176.094 -0.087 0.000 1.071 204 V CA -0.419 61.684 62.300 -0.329 0.000 0.894 204 V CB 1.572 33.077 31.823 -0.531 0.000 1.008 204 V HN 1.010 nan 8.190 nan 0.000 0.425 205 G N 2.253 110.972 108.800 -0.136 0.000 2.706 205 G HA2 0.783 4.742 3.960 -0.000 0.000 0.297 205 G HA3 0.783 4.742 3.960 -0.000 0.000 0.297 205 G C -0.660 174.245 174.900 0.008 0.000 1.403 205 G CA 0.167 45.267 45.100 -0.000 0.000 0.954 205 G HN 0.977 nan 8.290 nan 0.000 0.500 206 S N -0.546 115.199 115.700 0.076 0.000 3.132 206 S HA 0.632 5.102 4.470 -0.000 0.000 0.322 206 S C 1.077 175.715 174.600 0.063 0.000 1.124 206 S CA 0.227 58.470 58.200 0.073 0.000 0.906 206 S CB 1.156 64.421 63.200 0.108 0.000 1.349 206 S HN 0.460 nan 8.310 nan 0.000 0.686 207 S N 0.771 116.509 115.700 0.063 0.000 2.470 207 S HA 0.192 4.662 4.470 -0.000 0.000 0.225 207 S C 1.028 175.658 174.600 0.050 0.000 1.006 207 S CA 0.368 58.596 58.200 0.046 0.000 0.934 207 S CB -0.204 63.021 63.200 0.041 0.000 0.778 207 S HN 0.538 nan 8.310 nan 0.000 0.517 208 K N -0.624 119.825 120.400 0.083 0.000 2.464 208 K HA 0.259 4.579 4.320 -0.000 0.000 0.206 208 K C -0.376 176.287 176.600 0.103 0.000 1.186 208 K CA -0.039 56.296 56.287 0.080 0.000 0.990 208 K CB 0.243 32.800 32.500 0.095 0.000 1.003 208 K HN 0.361 nan 8.250 nan 0.000 0.562 209 Y N 1.878 122.179 120.300 0.002 0.000 2.361 209 Y HA 0.367 4.917 4.550 -0.000 0.000 0.332 209 Y C -1.262 174.616 175.900 -0.036 0.000 1.101 209 Y CA -0.963 57.134 58.100 -0.004 0.000 1.137 209 Y CB 1.415 39.891 38.460 0.026 0.000 1.207 209 Y HN -0.039 nan 8.280 nan 0.000 0.463 210 D N 4.782 124.914 120.400 -0.446 0.000 2.333 210 D HA 0.258 4.898 4.640 -0.000 0.000 0.225 210 D C -1.594 174.440 176.300 -0.444 0.000 1.345 210 D CA -0.406 53.420 54.000 -0.290 0.000 0.971 210 D CB 0.574 41.270 40.800 -0.173 0.000 1.451 210 D HN 0.694 nan 8.370 nan 0.000 0.561 211 R N 2.309 122.573 120.500 -0.395 0.000 2.698 211 R HA 0.638 4.978 4.340 -0.000 0.000 0.275 211 R C -1.414 174.582 176.300 -0.506 0.000 1.001 211 R CA -0.874 54.924 56.100 -0.503 0.000 0.896 211 R CB 1.695 31.623 30.300 -0.620 0.000 1.218 211 R HN 0.329 nan 8.270 nan 0.000 0.462 212 R N 3.317 123.435 120.500 -0.637 0.000 2.534 212 R HA 0.431 4.771 4.340 -0.000 0.000 0.301 212 R C -1.556 174.365 176.300 -0.631 0.000 0.961 212 R CA -0.448 55.385 56.100 -0.444 0.000 0.871 212 R CB 0.943 31.103 30.300 -0.234 0.000 1.170 212 R HN 0.381 nan 8.270 nan 0.000 0.446 213 F N 1.112 121.071 119.950 0.015 0.000 2.495 213 F HA 0.413 4.940 4.527 -0.000 0.000 0.327 213 F C 0.161 175.991 175.800 0.050 0.000 1.103 213 F CA -0.678 57.333 58.000 0.019 0.000 0.949 213 F CB 2.438 41.428 39.000 -0.016 0.000 1.142 213 F HN 0.249 nan 8.300 nan 0.000 0.457 214 T N 3.184 117.872 114.554 0.224 0.000 2.855 214 T HA 0.473 4.823 4.350 -0.000 0.000 0.281 214 T C -2.700 172.109 174.700 0.183 0.000 1.007 214 T CA -1.682 60.513 62.100 0.158 0.000 1.009 214 T CB 1.756 70.687 68.868 0.104 0.000 0.983 214 T HN 0.159 nan 8.240 nan 0.000 0.455 215 P HA 0.248 nan 4.420 nan 0.000 0.271 215 P C -0.606 176.832 177.300 0.231 0.000 1.216 215 P CA -0.329 62.823 63.100 0.087 0.000 0.776 215 P CB 0.464 32.151 31.700 -0.021 0.000 0.881 216 E N 2.511 122.978 120.200 0.446 0.000 2.489 216 E HA 0.265 4.615 4.350 -0.000 0.000 0.232 216 E C -0.611 176.074 176.600 0.142 0.000 0.990 216 E CA -0.568 55.944 56.400 0.188 0.000 0.768 216 E CB 0.376 30.088 29.700 0.020 0.000 1.270 216 E HN 0.302 nan 8.360 nan 0.000 0.423 217 I N 2.696 123.329 120.570 0.106 0.000 2.471 217 I HA 0.361 4.531 4.170 -0.000 0.000 0.286 217 I C 0.224 176.376 176.117 0.058 0.000 1.079 217 I CA 0.357 61.707 61.300 0.083 0.000 1.398 217 I CB 1.004 39.049 38.000 0.075 0.000 1.403 217 I HN 0.502 nan 8.210 nan 0.000 0.530 218 A N 4.842 127.695 122.820 0.055 0.000 2.586 218 A HA 0.767 5.087 4.320 -0.000 0.000 0.298 218 A C -1.188 176.422 177.584 0.044 0.000 1.013 218 A CA -0.551 51.511 52.037 0.041 0.000 0.707 218 A CB 0.374 19.390 19.000 0.026 0.000 1.276 218 A HN 0.850 nan 8.150 nan 0.000 0.414 219 A N 1.832 124.675 122.820 0.039 0.000 2.310 219 A HA 0.678 4.998 4.320 -0.000 0.000 0.300 219 A C 0.304 177.906 177.584 0.031 0.000 1.269 219 A CA -0.162 51.900 52.037 0.041 0.000 0.909 219 A CB -0.143 18.880 19.000 0.037 0.000 1.144 219 A HN 0.744 nan 8.150 nan 0.000 0.540 220 R N 2.322 122.841 120.500 0.032 0.000 2.596 220 R HA 0.534 4.874 4.340 -0.000 0.000 0.267 220 R C -2.727 173.585 176.300 0.019 0.000 1.026 220 R CA -1.898 54.216 56.100 0.022 0.000 1.087 220 R CB -0.086 30.226 30.300 0.021 0.000 1.132 220 R HN 0.400 nan 8.270 nan 0.000 0.531 221 P HA -0.038 nan 4.420 nan 0.000 0.262 221 P C -0.888 176.416 177.300 0.007 0.000 1.182 221 P CA 0.285 63.392 63.100 0.011 0.000 0.761 221 P CB 0.397 32.102 31.700 0.008 0.000 0.795 222 K N 1.820 122.223 120.400 0.006 0.000 2.451 222 K HA 0.201 4.521 4.320 -0.000 0.000 0.280 222 K C -0.419 176.174 176.600 -0.012 0.000 1.020 222 K CA 0.037 56.322 56.287 -0.002 0.000 1.008 222 K CB 0.259 32.760 32.500 0.002 0.000 0.917 222 K HN 0.200 nan 8.250 nan 0.000 0.478 223 V N 4.740 124.636 119.914 -0.029 0.000 2.531 223 V HA 0.253 4.373 4.120 -0.000 0.000 0.301 223 V C 0.275 176.334 176.094 -0.058 0.000 1.034 223 V CA -0.785 61.496 62.300 -0.032 0.000 0.865 223 V CB 1.357 33.164 31.823 -0.026 0.000 0.995 223 V HN 0.860 nan 8.190 nan 0.000 0.424 224 R N 3.449 123.927 120.500 -0.037 0.000 3.416 224 R HA -0.213 4.127 4.340 -0.000 0.000 0.263 224 R C 1.192 177.465 176.300 -0.044 0.000 1.053 224 R CA 0.677 56.755 56.100 -0.037 0.000 0.705 224 R CB -1.510 28.762 30.300 -0.047 0.000 1.124 224 R HN 1.629 nan 8.270 nan 0.000 0.444 225 G N -0.574 108.209 108.800 -0.027 0.000 2.166 225 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 225 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 225 G C -0.112 174.777 174.900 -0.019 0.000 0.986 225 G CA 0.740 45.832 45.100 -0.013 0.000 0.683 225 G HN 0.363 nan 8.290 nan 0.000 0.527 226 Q N -1.032 118.729 119.800 -0.065 0.000 2.333 226 Q HA 0.739 5.079 4.340 -0.000 0.000 0.267 226 Q C 0.772 176.760 176.000 -0.020 0.000 1.012 226 Q CA -0.041 55.718 55.803 -0.073 0.000 0.824 226 Q CB 1.708 30.250 28.738 -0.326 0.000 1.290 226 Q HN 0.529 nan 8.270 nan 0.000 0.449 227 A N 1.879 124.725 122.820 0.043 0.000 2.220 227 A HA 0.362 4.682 4.320 -0.000 0.000 0.211 227 A C 0.929 178.563 177.584 0.084 0.000 1.176 227 A CA 0.731 52.799 52.037 0.052 0.000 0.834 227 A CB 0.230 19.265 19.000 0.059 0.000 0.868 227 A HN 0.624 nan 8.150 nan 0.000 0.488 228 G N -0.525 108.363 108.800 0.147 0.000 2.502 228 G HA2 0.556 4.516 3.960 -0.000 0.000 0.305 228 G HA3 0.556 4.516 3.960 -0.000 0.000 0.305 228 G C -0.282 174.770 174.900 0.253 0.000 1.190 228 G CA -0.574 44.658 45.100 0.220 0.000 0.933 228 G HN 0.175 nan 8.290 nan 0.000 0.503 229 R N -0.784 119.881 120.500 0.275 0.000 2.867 229 R HA 0.604 4.944 4.340 -0.000 0.000 0.268 229 R C -1.061 175.458 176.300 0.365 0.000 1.014 229 R CA -0.929 55.352 56.100 0.303 0.000 0.946 229 R CB 2.122 32.489 30.300 0.111 0.000 1.208 229 R HN 0.590 nan 8.270 nan 0.000 0.477 230 M N 1.852 121.628 119.600 0.293 0.000 2.224 230 M HA 0.379 4.859 4.480 -0.000 0.000 0.281 230 M C -1.653 174.443 176.300 -0.339 0.000 1.025 230 M CA -0.568 54.719 55.300 -0.021 0.000 0.954 230 M CB 1.720 34.220 32.600 -0.166 0.000 1.639 230 M HN 0.357 nan 8.290 nan 0.000 0.461 231 N N 3.456 121.956 118.700 -0.334 0.000 2.473 231 N HA 0.430 5.170 4.740 -0.000 0.000 0.291 231 N C -1.880 173.057 175.510 -0.955 0.000 1.083 231 N CA -0.015 52.739 53.050 -0.494 0.000 0.951 231 N CB 1.021 39.416 38.487 -0.152 0.000 1.164 231 N HN 0.500 nan 8.380 nan 0.000 0.480 232 Y N 1.197 121.041 120.300 -0.760 0.000 2.341 232 Y HA 0.423 4.973 4.550 -0.000 0.000 0.337 232 Y C -0.403 174.709 175.900 -1.314 0.000 1.014 232 Y CA -0.631 56.870 58.100 -0.998 0.000 1.111 232 Y CB 0.894 38.594 38.460 -1.266 0.000 1.194 232 Y HN 0.398 nan 8.280 nan 0.000 0.462 233 Y N 1.911 121.706 120.300 -0.841 0.000 2.602 233 Y HA 0.574 5.124 4.550 -0.000 0.000 0.342 233 Y C -0.542 174.800 175.900 -0.930 0.000 1.029 233 Y CA -1.620 55.888 58.100 -0.986 0.000 1.080 233 Y CB 2.066 39.604 38.460 -1.536 0.000 1.284 233 Y HN 0.678 nan 8.280 nan 0.000 0.485 234 W N -0.509 120.427 121.300 -0.606 0.000 3.074 234 W HA 0.727 5.387 4.660 -0.000 0.000 0.332 234 W C -1.993 174.508 176.519 -0.030 0.000 1.253 234 W CA -1.013 56.184 57.345 -0.246 0.000 1.180 234 W CB 1.472 30.918 29.460 -0.024 0.000 1.445 234 W HN 0.620 nan 8.180 nan 0.000 0.573 235 T N 0.886 115.623 114.554 0.305 0.000 2.830 235 T HA 0.535 4.885 4.350 -0.000 0.000 0.322 235 T C -1.939 172.971 174.700 0.350 0.000 1.501 235 T CA -0.644 61.517 62.100 0.102 0.000 1.036 235 T CB 1.407 70.192 68.868 -0.138 0.000 1.379 235 T HN 0.459 nan 8.240 nan 0.000 0.493 236 L N 3.716 125.116 121.223 0.295 0.000 2.301 236 L HA 0.514 4.854 4.340 -0.000 0.000 0.278 236 L C -0.465 176.536 176.870 0.219 0.000 1.022 236 L CA -0.923 54.096 54.840 0.299 0.000 0.854 236 L CB 1.216 43.466 42.059 0.317 0.000 1.226 236 L HN 0.467 nan 8.230 nan 0.000 0.429 237 L N 3.923 125.278 121.223 0.220 0.000 2.418 237 L HA 0.173 4.513 4.340 -0.000 0.000 0.274 237 L C 0.438 177.412 176.870 0.173 0.000 1.135 237 L CA 0.405 55.360 54.840 0.192 0.000 0.870 237 L CB 0.471 42.670 42.059 0.235 0.000 1.154 237 L HN 0.473 nan 8.230 nan 0.000 0.462 238 E N 6.181 126.462 120.200 0.135 0.000 2.373 238 E HA 0.210 4.560 4.350 -0.000 0.000 0.263 238 E C -2.225 174.429 176.600 0.090 0.000 1.073 238 E CA -1.698 54.769 56.400 0.111 0.000 0.894 238 E CB 0.167 29.922 29.700 0.091 0.000 1.008 238 E HN 0.505 nan 8.360 nan 0.000 0.420 239 P HA -0.093 nan 4.420 nan 0.000 0.261 239 P C 0.527 177.842 177.300 0.026 0.000 1.173 239 P CA 1.221 64.351 63.100 0.049 0.000 0.760 239 P CB 0.346 32.071 31.700 0.042 0.000 0.783 240 G N 1.517 110.316 108.800 -0.001 0.000 2.212 240 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.266 240 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.266 240 G C 0.329 175.216 174.900 -0.020 0.000 0.978 240 G CA 0.298 45.385 45.100 -0.022 0.000 0.632 240 G HN 0.611 nan 8.290 nan 0.000 0.537 241 D N 0.202 120.605 120.400 0.005 0.000 2.387 241 D HA 0.659 5.299 4.640 -0.000 0.000 0.251 241 D C 0.310 176.609 176.300 -0.001 0.000 1.141 241 D CA 0.389 54.399 54.000 0.017 0.000 0.987 241 D CB 0.968 41.801 40.800 0.054 0.000 1.116 241 D HN 0.033 nan 8.370 nan 0.000 0.491 242 T N 1.224 115.787 114.554 0.016 0.000 2.863 242 T HA 0.512 4.862 4.350 -0.000 0.000 0.285 242 T C -0.424 174.322 174.700 0.076 0.000 1.009 242 T CA -0.535 61.578 62.100 0.021 0.000 0.989 242 T CB 0.875 69.746 68.868 0.006 0.000 1.004 242 T HN 0.300 nan 8.240 nan 0.000 0.455 243 I N 2.158 122.814 120.570 0.143 0.000 2.465 243 I HA 0.526 4.696 4.170 -0.000 0.000 0.291 243 I C -0.813 175.419 176.117 0.191 0.000 1.014 243 I CA -0.272 61.107 61.300 0.132 0.000 1.093 243 I CB 1.521 39.631 38.000 0.183 0.000 1.267 243 I HN 0.520 nan 8.210 nan 0.000 0.431 244 T N 7.280 121.857 114.554 0.039 0.000 2.812 244 T HA 0.510 4.860 4.350 -0.000 0.000 0.282 244 T C -0.900 173.757 174.700 -0.070 0.000 0.990 244 T CA -0.161 61.994 62.100 0.091 0.000 0.960 244 T CB 0.673 69.575 68.868 0.055 0.000 0.948 244 T HN 0.201 nan 8.240 nan 0.000 0.438 245 F N 2.253 122.200 119.950 -0.004 0.000 2.427 245 F HA 0.502 5.029 4.527 -0.000 0.000 0.346 245 F C 0.639 176.415 175.800 -0.040 0.000 1.120 245 F CA -0.965 56.990 58.000 -0.075 0.000 1.033 245 F CB 1.435 40.362 39.000 -0.120 0.000 1.126 245 F HN 0.473 nan 8.300 nan 0.000 0.462 246 E N 2.517 122.777 120.200 0.099 0.000 2.234 246 E HA 0.829 5.179 4.350 -0.000 0.000 0.266 246 E C -1.660 174.914 176.600 -0.044 0.000 0.877 246 E CA -0.748 55.693 56.400 0.070 0.000 0.758 246 E CB 1.831 31.605 29.700 0.125 0.000 1.170 246 E HN 0.764 nan 8.360 nan 0.000 0.415 247 A N 2.008 124.744 122.820 -0.140 0.000 2.612 247 A HA 0.501 4.821 4.320 -0.000 0.000 0.293 247 A C -0.258 177.172 177.584 -0.256 0.000 1.075 247 A CA -0.359 51.478 52.037 -0.334 0.000 0.680 247 A CB 1.680 20.563 19.000 -0.195 0.000 1.279 247 A HN 0.615 nan 8.150 nan 0.000 0.411 248 T N -1.934 112.338 114.554 -0.471 0.000 3.200 248 T HA 0.592 4.942 4.350 -0.000 0.000 0.284 248 T C 0.600 174.830 174.700 -0.782 0.000 1.009 248 T CA 0.529 62.458 62.100 -0.285 0.000 0.907 248 T CB -0.119 68.593 68.868 -0.259 0.000 1.120 248 T HN 2.511 nan 8.240 nan 0.000 0.534 249 G N 1.061 109.229 108.800 -1.053 0.000 2.345 249 G HA2 0.285 4.245 3.960 -0.000 0.000 0.310 249 G HA3 0.285 4.245 3.960 -0.000 0.000 0.310 249 G C -0.348 173.909 174.900 -1.072 0.000 1.476 249 G CA -0.325 43.879 45.100 -1.493 0.000 0.978 249 G HN 0.069 nan 8.290 nan 0.000 0.656 250 N N -2.380 115.320 118.700 -1.666 0.000 2.909 250 N HA -0.190 4.550 4.740 -0.000 0.000 0.242 250 N C 0.339 175.564 175.510 -0.476 0.000 0.975 250 N CA 1.323 53.728 53.050 -1.075 0.000 0.921 250 N CB -0.686 37.352 38.487 -0.748 0.000 1.112 250 N HN 1.102 nan 8.380 nan 0.000 0.581 251 L N 1.752 122.770 121.223 -0.341 0.000 2.281 251 L HA 0.376 4.716 4.340 -0.000 0.000 0.285 251 L C -0.083 176.691 176.870 -0.159 0.000 1.074 251 L CA -0.381 54.338 54.840 -0.202 0.000 0.817 251 L CB 1.486 43.435 42.059 -0.183 0.000 1.168 251 L HN -0.053 nan 8.230 nan 0.000 0.434 252 V N 6.940 126.776 119.914 -0.130 0.000 2.247 252 V HA 0.513 4.633 4.120 -0.000 0.000 0.262 252 V C 0.885 176.973 176.094 -0.010 0.000 1.096 252 V CA -0.329 61.913 62.300 -0.097 0.000 0.895 252 V CB 0.139 31.882 31.823 -0.134 0.000 1.141 252 V HN 1.013 nan 8.190 nan 0.000 0.478 253 A N 7.606 130.337 122.820 -0.149 0.000 2.483 253 A HA 0.495 4.815 4.320 -0.000 0.000 0.238 253 A C -2.314 175.257 177.584 -0.022 0.000 1.070 253 A CA -0.801 51.100 52.037 -0.225 0.000 0.770 253 A CB -0.131 18.538 19.000 -0.553 0.000 1.008 253 A HN 0.576 nan 8.150 nan 0.000 0.497 254 P HA 0.223 nan 4.420 nan 0.000 0.271 254 P C 0.425 177.793 177.300 0.114 0.000 1.216 254 P CA -0.090 63.047 63.100 0.061 0.000 0.776 254 P CB 0.883 32.574 31.700 -0.014 0.000 0.881 255 R N 2.005 122.527 120.500 0.038 0.000 2.197 255 R HA 0.182 4.522 4.340 -0.000 0.000 0.188 255 R C -0.208 175.878 176.300 -0.357 0.000 1.015 255 R CA 0.384 56.478 56.100 -0.010 0.000 1.132 255 R CB 0.273 30.666 30.300 0.156 0.000 1.134 255 R HN 0.369 nan 8.270 nan 0.000 0.560 256 Y N -0.088 120.021 120.300 -0.318 0.000 2.468 256 Y HA 0.682 5.232 4.550 -0.000 0.000 0.342 256 Y C -0.102 175.301 175.900 -0.829 0.000 1.021 256 Y CA -0.667 57.072 58.100 -0.603 0.000 1.079 256 Y CB 2.229 40.356 38.460 -0.554 0.000 1.226 256 Y HN 0.201 nan 8.280 nan 0.000 0.460 257 A N 2.062 124.210 122.820 -1.121 0.000 2.486 257 A HA 0.913 5.233 4.320 -0.000 0.000 0.289 257 A C -2.045 174.803 177.584 -1.227 0.000 1.176 257 A CA -0.686 50.727 52.037 -1.041 0.000 0.757 257 A CB 1.038 19.462 19.000 -0.961 0.000 1.337 257 A HN 0.517 nan 8.150 nan 0.000 0.423 258 F N -0.059 119.706 119.950 -0.309 0.000 2.518 258 F HA 0.630 5.157 4.527 -0.000 0.000 0.323 258 F C 0.568 176.437 175.800 0.114 0.000 1.129 258 F CA -0.636 57.235 58.000 -0.215 0.000 0.920 258 F CB 2.005 40.629 39.000 -0.626 0.000 1.160 258 F HN 0.666 nan 8.300 nan 0.000 0.440 259 A N 5.044 128.120 122.820 0.427 0.000 2.354 259 A HA 0.692 5.012 4.320 -0.000 0.000 0.281 259 A C -0.495 177.298 177.584 0.348 0.000 1.174 259 A CA -0.453 51.790 52.037 0.342 0.000 0.828 259 A CB -0.021 19.115 19.000 0.226 0.000 1.099 259 A HN 0.802 nan 8.150 nan 0.000 0.516 260 L N 3.030 124.430 121.223 0.294 0.000 2.312 260 L HA 0.355 4.695 4.340 -0.000 0.000 0.281 260 L C -0.119 176.862 176.870 0.185 0.000 1.070 260 L CA -0.715 54.297 54.840 0.287 0.000 0.805 260 L CB 0.874 43.086 42.059 0.254 0.000 1.174 260 L HN 0.600 nan 8.230 nan 0.000 0.434 261 N N 3.020 121.802 118.700 0.138 0.000 2.444 261 N HA 0.273 5.013 4.740 -0.000 0.000 0.262 261 N C -0.628 174.896 175.510 0.023 0.000 0.974 261 N CA -0.696 52.386 53.050 0.053 0.000 0.933 261 N CB 1.679 40.163 38.487 -0.005 0.000 1.137 261 N HN 0.373 nan 8.380 nan 0.000 0.498 262 R N 0.804 121.326 120.500 0.037 0.000 2.442 262 R HA 0.342 4.682 4.340 -0.000 0.000 0.291 262 R C 0.561 176.860 176.300 -0.002 0.000 1.069 262 R CA -0.273 55.846 56.100 0.032 0.000 1.022 262 R CB 0.456 30.784 30.300 0.046 0.000 0.976 262 R HN 0.605 nan 8.270 nan 0.000 0.443 263 G N 1.280 110.073 108.800 -0.010 0.000 2.883 263 G HA2 0.174 4.134 3.960 -0.000 0.000 0.285 263 G HA3 0.174 4.134 3.960 -0.000 0.000 0.285 263 G C -0.213 174.685 174.900 -0.004 0.000 1.526 263 G CA -0.511 44.572 45.100 -0.029 0.000 1.062 263 G HN 0.587 nan 8.290 nan 0.000 0.550 264 S N 1.482 117.183 115.700 0.002 0.000 2.558 264 S HA 0.473 4.943 4.470 -0.000 0.000 0.291 264 S C 0.967 175.571 174.600 0.008 0.000 1.306 264 S CA 0.489 58.694 58.200 0.009 0.000 1.056 264 S CB 0.916 64.121 63.200 0.007 0.000 0.836 264 S HN 2.372 nan 8.310 nan 0.000 0.504 265 G N 0.784 109.592 108.800 0.013 0.000 3.341 265 G HA2 0.254 4.214 3.960 -0.000 0.000 0.374 265 G HA3 0.254 4.214 3.960 -0.000 0.000 0.374 265 G C -0.184 174.730 174.900 0.024 0.000 0.885 265 G CA 0.104 45.211 45.100 0.011 0.000 0.740 265 G HN 2.017 nan 8.290 nan 0.000 0.390 266 S N 0.675 116.395 115.700 0.033 0.000 2.707 266 S HA 0.894 5.364 4.470 -0.000 0.000 0.268 266 S C 0.215 174.851 174.600 0.060 0.000 1.004 266 S CA 0.675 58.918 58.200 0.070 0.000 0.902 266 S CB 0.757 64.027 63.200 0.117 0.000 1.157 266 S HN 2.819 nan 8.310 nan 0.000 0.468 267 G N 0.337 109.189 108.800 0.087 0.000 2.427 267 G HA2 0.549 4.509 3.960 -0.000 0.000 0.306 267 G HA3 0.549 4.509 3.960 -0.000 0.000 0.306 267 G C -2.079 172.845 174.900 0.040 0.000 1.280 267 G CA -0.398 44.726 45.100 0.039 0.000 0.837 267 G HN 0.877 nan 8.290 nan 0.000 0.482 268 I N 1.082 121.639 120.570 -0.022 0.000 2.474 268 I HA 0.648 4.817 4.170 -0.000 0.000 0.294 268 I C -0.051 176.023 176.117 -0.071 0.000 1.005 268 I CA -0.938 60.332 61.300 -0.051 0.000 1.113 268 I CB 1.926 39.871 38.000 -0.092 0.000 1.289 268 I HN 0.711 nan 8.210 nan 0.000 0.436 269 I N 0.966 121.494 120.570 -0.070 0.000 3.074 269 I HA 0.651 4.821 4.170 -0.000 0.000 0.310 269 I C -1.035 175.026 176.117 -0.093 0.000 1.153 269 I CA -0.473 60.763 61.300 -0.107 0.000 0.993 269 I CB 2.728 40.628 38.000 -0.165 0.000 1.237 269 I HN 0.332 nan 8.210 nan 0.000 0.443 270 T N 2.414 116.906 114.554 -0.105 0.000 2.791 270 T HA 0.591 4.941 4.350 -0.000 0.000 0.288 270 T C -0.537 174.112 174.700 -0.084 0.000 0.999 270 T CA -0.512 61.541 62.100 -0.079 0.000 0.952 270 T CB 0.970 69.803 68.868 -0.059 0.000 0.938 270 T HN 0.729 nan 8.240 nan 0.000 0.444 271 S N 1.459 117.122 115.700 -0.061 0.000 2.570 271 S HA 0.482 4.952 4.470 -0.000 0.000 0.270 271 S C -1.087 173.503 174.600 -0.018 0.000 1.149 271 S CA -0.714 57.458 58.200 -0.046 0.000 0.837 271 S CB 1.659 64.822 63.200 -0.063 0.000 1.124 271 S HN 0.538 nan 8.310 nan 0.000 0.465 272 D N 1.350 121.753 120.400 0.005 0.000 2.469 272 D HA 0.325 4.964 4.640 -0.000 0.000 0.215 272 D C 0.530 176.843 176.300 0.021 0.000 1.154 272 D CA 0.056 54.062 54.000 0.010 0.000 0.832 272 D CB 0.983 41.793 40.800 0.016 0.000 1.008 272 D HN 0.635 nan 8.370 nan 0.000 0.506 273 A N 2.524 125.361 122.820 0.028 0.000 2.425 273 A HA 0.400 4.720 4.320 -0.000 0.000 0.242 273 A C -2.135 175.472 177.584 0.038 0.000 1.077 273 A CA -0.736 51.325 52.037 0.040 0.000 0.781 273 A CB -0.009 19.017 19.000 0.044 0.000 1.020 273 A HN -0.079 nan 8.150 nan 0.000 0.494 274 P HA 0.273 nan 4.420 nan 0.000 0.278 274 P C -0.606 176.742 177.300 0.079 0.000 1.238 274 P CA -0.171 62.964 63.100 0.058 0.000 0.794 274 P CB 0.931 32.676 31.700 0.076 0.000 0.955 275 V N 4.032 123.981 119.914 0.058 0.000 2.583 275 V HA 0.188 4.308 4.120 -0.000 0.000 0.287 275 V C 0.704 176.863 176.094 0.109 0.000 1.051 275 V CA 0.165 62.500 62.300 0.059 0.000 1.010 275 V CB 0.028 31.848 31.823 -0.006 0.000 0.988 275 V HN 0.682 nan 8.190 nan 0.000 0.478 276 H N 2.682 121.757 119.070 0.008 0.000 2.894 276 H HA 0.291 4.846 4.556 -0.000 0.000 0.368 276 H C -0.779 174.553 175.328 0.007 0.000 1.181 276 H CA -0.674 55.379 56.048 0.009 0.000 1.146 276 H CB 2.356 32.130 29.762 0.020 0.000 1.839 276 H HN 0.699 nan 8.280 nan 0.000 0.557 277 D N 1.708 121.972 120.400 -0.227 0.000 2.934 277 D HA 0.092 4.732 4.640 -0.000 0.000 0.237 277 D C -0.201 176.152 176.300 0.089 0.000 1.158 277 D CA 0.032 53.984 54.000 -0.079 0.000 0.971 277 D CB -1.126 39.580 40.800 -0.156 0.000 1.123 277 D HN 0.373 nan 8.370 nan 0.000 0.467 278 c N 0.812 119.512 118.600 0.167 0.000 2.630 278 c HA 0.710 5.280 4.570 -0.000 0.000 0.346 278 c C -0.926 173.219 174.090 0.092 0.000 1.245 278 c CA -0.642 55.782 56.329 0.158 0.000 1.804 278 c CB 1.516 44.137 42.510 0.185 0.000 2.279 278 c HN 0.375 nan 8.230 nan 0.000 0.498 279 D N 1.228 121.672 120.400 0.072 0.000 2.671 279 D HA 0.631 5.271 4.640 -0.000 0.000 0.232 279 D C -0.832 175.498 176.300 0.051 0.000 1.114 279 D CA 0.201 54.234 54.000 0.057 0.000 0.858 279 D CB 2.286 43.111 40.800 0.041 0.000 1.544 279 D HN 0.792 nan 8.370 nan 0.000 0.471 280 T N -0.389 114.194 114.554 0.049 0.000 2.769 280 T HA 0.261 4.611 4.350 -0.000 0.000 0.306 280 T C -0.443 174.274 174.700 0.028 0.000 1.400 280 T CA -0.457 61.665 62.100 0.037 0.000 1.007 280 T CB 1.625 70.516 68.868 0.038 0.000 1.392 280 T HN 0.191 nan 8.240 nan 0.000 0.500 281 K N -0.001 120.409 120.400 0.015 0.000 2.391 281 K HA 0.280 4.600 4.320 -0.000 0.000 0.197 281 K C 0.068 176.663 176.600 -0.008 0.000 1.087 281 K CA 0.038 56.329 56.287 0.006 0.000 1.012 281 K CB 0.726 33.228 32.500 0.004 0.000 0.925 281 K HN 0.506 nan 8.250 nan 0.000 0.547 282 c N 2.041 120.634 118.600 -0.012 0.000 2.397 282 c HA 0.471 5.041 4.570 -0.000 0.000 0.325 282 c C -1.283 172.774 174.090 -0.055 0.000 1.201 282 c CA -0.482 55.827 56.329 -0.033 0.000 1.377 282 c CB 0.776 43.276 42.510 -0.015 0.000 2.038 282 c HN 0.328 nan 8.230 nan 0.000 0.457 283 Q N 3.299 123.025 119.800 -0.123 0.000 2.353 283 Q HA 0.797 5.137 4.340 -0.000 0.000 0.268 283 Q C -0.201 175.647 176.000 -0.254 0.000 1.045 283 Q CA 0.037 55.729 55.803 -0.186 0.000 0.811 283 Q CB 2.033 30.590 28.738 -0.303 0.000 1.305 283 Q HN 0.933 nan 8.270 nan 0.000 0.447 284 T N 0.058 114.463 114.554 -0.248 0.000 2.901 284 T HA 0.588 4.938 4.350 -0.000 0.000 0.293 284 T C -2.190 172.264 174.700 -0.409 0.000 1.084 284 T CA -2.082 59.806 62.100 -0.354 0.000 1.008 284 T CB 1.519 70.220 68.868 -0.279 0.000 1.170 284 T HN 0.418 nan 8.240 nan 0.000 0.509 285 P HA 0.006 nan 4.420 nan 0.000 0.223 285 P C 0.789 177.904 177.300 -0.309 0.000 1.144 285 P CA 1.175 63.980 63.100 -0.492 0.000 0.783 285 P CB -0.092 31.196 31.700 -0.687 0.000 0.771 286 H N -2.387 116.498 119.070 -0.309 0.000 2.486 286 H HA 0.316 4.872 4.556 -0.000 0.000 0.287 286 H C 1.165 176.269 175.328 -0.373 0.000 1.010 286 H CA 0.172 56.011 56.048 -0.347 0.000 1.324 286 H CB 0.397 29.840 29.762 -0.533 0.000 1.446 286 H HN 0.133 nan 8.280 nan 0.000 0.537 287 G N -0.634 108.042 108.800 -0.206 0.000 2.320 287 G HA2 0.423 4.383 3.960 -0.000 0.000 0.297 287 G HA3 0.423 4.383 3.960 -0.000 0.000 0.297 287 G C -1.596 173.297 174.900 -0.012 0.000 1.344 287 G CA -0.423 44.667 45.100 -0.016 0.000 0.851 287 G HN 0.324 nan 8.290 nan 0.000 0.567 288 A N -0.657 122.198 122.820 0.058 0.000 2.271 288 A HA 0.794 5.114 4.320 -0.000 0.000 0.288 288 A C -0.243 177.390 177.584 0.082 0.000 1.094 288 A CA -0.387 51.674 52.037 0.039 0.000 0.828 288 A CB 0.442 19.465 19.000 0.039 0.000 1.091 288 A HN 0.836 nan 8.150 nan 0.000 0.493 289 I N 1.359 121.961 120.570 0.053 0.000 2.465 289 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 289 I C -0.575 175.566 176.117 0.041 0.000 1.014 289 I CA -0.683 60.656 61.300 0.065 0.000 1.093 289 I CB 1.504 39.541 38.000 0.062 0.000 1.267 289 I HN 0.681 nan 8.210 nan 0.000 0.431 290 N N 3.763 122.486 118.700 0.039 0.000 2.746 290 N HA 0.378 5.118 4.740 -0.000 0.000 0.250 290 N C -1.347 174.178 175.510 0.025 0.000 1.146 290 N CA 0.034 53.100 53.050 0.026 0.000 0.828 290 N CB 0.866 39.367 38.487 0.023 0.000 1.158 290 N HN 0.636 nan 8.380 nan 0.000 0.519 291 S N 0.644 116.357 115.700 0.022 0.000 2.550 291 S HA 0.442 4.911 4.470 -0.000 0.000 0.270 291 S C 0.208 174.814 174.600 0.010 0.000 1.145 291 S CA -0.457 57.756 58.200 0.021 0.000 0.852 291 S CB 0.622 63.842 63.200 0.033 0.000 1.119 291 S HN 0.367 nan 8.310 nan 0.000 0.465 292 S N 2.888 118.593 115.700 0.007 0.000 2.540 292 S HA 0.384 4.854 4.470 -0.000 0.000 0.218 292 S C 0.380 174.973 174.600 -0.011 0.000 0.977 292 S CA -0.428 57.770 58.200 -0.004 0.000 0.918 292 S CB -0.526 62.673 63.200 -0.001 0.000 0.806 292 S HN 0.601 nan 8.310 nan 0.000 0.496 293 L N 2.762 123.986 121.223 0.002 0.000 2.426 293 L HA 0.258 4.598 4.340 -0.000 0.000 0.271 293 L C -0.910 175.926 176.870 -0.056 0.000 1.169 293 L CA -1.758 53.087 54.840 0.008 0.000 0.836 293 L CB 0.291 42.382 42.059 0.054 0.000 1.112 293 L HN 0.034 nan 8.230 nan 0.000 0.465 294 P HA -0.128 nan 4.420 nan 0.000 0.220 294 P C -0.105 176.748 177.300 -0.746 0.000 1.148 294 P CA 1.389 64.214 63.100 -0.457 0.000 0.803 294 P CB 0.186 31.553 31.700 -0.554 0.000 0.782 295 F N -0.279 119.674 119.950 0.005 0.000 2.593 295 F HA 0.525 5.052 4.527 -0.000 0.000 0.320 295 F C 0.261 176.069 175.800 0.013 0.000 1.060 295 F CA -0.970 57.029 58.000 -0.002 0.000 0.940 295 F CB 1.557 40.538 39.000 -0.032 0.000 1.268 295 F HN -0.243 nan 8.300 nan 0.000 0.475 296 Q N 0.182 120.115 119.800 0.221 0.000 2.377 296 Q HA 0.439 4.779 4.340 -0.000 0.000 0.279 296 Q C -1.216 174.869 176.000 0.141 0.000 1.049 296 Q CA -0.902 55.007 55.803 0.177 0.000 0.825 296 Q CB 1.955 30.805 28.738 0.186 0.000 1.401 296 Q HN 0.522 nan 8.270 nan 0.000 0.404 297 N N 1.896 120.678 118.700 0.136 0.000 2.299 297 N HA 0.188 4.927 4.740 -0.000 0.000 0.246 297 N C -0.129 175.588 175.510 0.346 0.000 1.254 297 N CA -0.160 52.923 53.050 0.055 0.000 0.879 297 N CB 0.186 38.652 38.487 -0.034 0.000 1.214 297 N HN 0.753 nan 8.380 nan 0.000 0.510 298 I N -0.426 120.384 120.570 0.399 0.000 2.235 298 I HA -0.023 4.147 4.170 -0.000 0.000 0.241 298 I C 0.280 176.626 176.117 0.382 0.000 1.085 298 I CA 1.020 62.544 61.300 0.375 0.000 1.378 298 I CB -0.082 38.102 38.000 0.306 0.000 1.076 298 I HN 0.245 nan 8.210 nan 0.000 0.415 299 H N -0.190 118.946 119.070 0.110 0.000 3.123 299 H HA 0.153 4.708 4.556 -0.000 0.000 0.346 299 H C -2.265 172.572 175.328 -0.819 0.000 1.138 299 H CA -1.102 54.721 56.048 -0.374 0.000 1.273 299 H CB 2.535 32.094 29.762 -0.339 0.000 1.926 299 H HN -0.237 nan 8.280 nan 0.000 0.524 300 P HA -0.062 nan 4.420 nan 0.000 0.220 300 P C 0.326 177.529 177.300 -0.161 0.000 1.152 300 P CA 0.359 62.984 63.100 -0.792 0.000 0.812 300 P CB 0.800 32.081 31.700 -0.698 0.000 0.792 301 V N 1.016 121.004 119.914 0.123 0.000 2.470 301 V HA 0.205 4.325 4.120 -0.000 0.000 0.276 301 V C 0.652 176.639 176.094 -0.178 0.000 1.040 301 V CA 0.765 63.025 62.300 -0.067 0.000 1.008 301 V CB 0.447 32.169 31.823 -0.169 0.000 0.990 301 V HN 0.085 nan 8.190 nan 0.000 0.477 302 T N 5.985 120.452 114.554 -0.146 0.000 2.896 302 T HA 0.723 5.073 4.350 -0.000 0.000 0.297 302 T C -0.789 173.814 174.700 -0.162 0.000 1.108 302 T CA -0.381 61.630 62.100 -0.150 0.000 1.004 302 T CB 1.468 70.292 68.868 -0.073 0.000 1.159 302 T HN 0.432 nan 8.240 nan 0.000 0.499 303 I N 2.377 122.838 120.570 -0.183 0.000 2.529 303 I HA 0.577 4.747 4.170 -0.000 0.000 0.284 303 I C 0.468 176.514 176.117 -0.119 0.000 1.088 303 I CA -0.427 60.768 61.300 -0.175 0.000 1.062 303 I CB 1.250 39.062 38.000 -0.314 0.000 1.218 303 I HN 0.965 nan 8.210 nan 0.000 0.442 304 G N 5.465 114.225 108.800 -0.067 0.000 2.378 304 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.198 304 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.198 304 G C -0.884 173.997 174.900 -0.032 0.000 1.223 304 G CA -0.809 44.268 45.100 -0.039 0.000 1.088 304 G HN 0.493 nan 8.290 nan 0.000 0.530 305 E N 0.515 120.701 120.200 -0.024 0.000 2.070 305 E HA 0.481 4.831 4.350 -0.000 0.000 0.282 305 E C -0.215 176.372 176.600 -0.022 0.000 1.104 305 E CA 0.161 56.548 56.400 -0.021 0.000 0.876 305 E CB 0.640 30.330 29.700 -0.016 0.000 1.055 305 E HN 0.655 nan 8.360 nan 0.000 0.401 306 c N 3.684 122.271 118.600 -0.023 0.000 2.971 306 c HA 0.542 5.112 4.570 -0.000 0.000 0.310 306 c C -2.172 171.907 174.090 -0.018 0.000 1.285 306 c CA -1.469 54.852 56.329 -0.014 0.000 1.593 306 c CB 1.659 44.164 42.510 -0.008 0.000 2.076 306 c HN 0.548 nan 8.230 nan 0.000 0.472 307 P HA 0.306 nan 4.420 nan 0.000 0.277 307 P C -0.944 176.348 177.300 -0.013 0.000 1.240 307 P CA -0.392 62.681 63.100 -0.045 0.000 0.798 307 P CB 0.491 32.183 31.700 -0.013 0.000 0.979 308 K N 2.124 122.464 120.400 -0.099 0.000 2.447 308 K HA 0.010 4.330 4.320 -0.000 0.000 0.281 308 K C -0.771 175.928 176.600 0.164 0.000 1.031 308 K CA 0.175 56.465 56.287 0.004 0.000 1.019 308 K CB -0.586 31.862 32.500 -0.086 0.000 0.918 308 K HN 0.317 nan 8.250 nan 0.000 0.476 309 Y N 3.944 124.296 120.300 0.086 0.000 2.336 309 Y HA 0.435 4.985 4.550 -0.000 0.000 0.331 309 Y C -0.449 175.533 175.900 0.136 0.000 1.211 309 Y CA 0.008 58.172 58.100 0.105 0.000 1.346 309 Y CB 0.777 39.274 38.460 0.062 0.000 1.271 309 Y HN 0.336 nan 8.280 nan 0.000 0.538 310 V N 6.047 125.459 119.914 -0.836 0.000 3.204 310 V HA 0.263 4.383 4.120 -0.000 0.000 0.298 310 V C -0.153 175.489 176.094 -0.753 0.000 1.328 310 V CA -0.975 60.986 62.300 -0.564 0.000 1.035 310 V CB 2.486 34.182 31.823 -0.211 0.000 1.095 310 V HN 0.903 nan 8.190 nan 0.000 0.442 311 K N 1.249 121.409 120.400 -0.401 0.000 2.296 311 K HA 0.161 4.481 4.320 -0.000 0.000 0.200 311 K C 0.768 177.261 176.600 -0.178 0.000 1.048 311 K CA 0.545 56.685 56.287 -0.245 0.000 0.966 311 K CB 0.007 32.441 32.500 -0.110 0.000 0.754 311 K HN 0.694 nan 8.250 nan 0.000 0.466 312 S N 0.904 116.487 115.700 -0.194 0.000 2.553 312 S HA -0.081 4.388 4.470 -0.000 0.000 0.293 312 S C 1.080 175.611 174.600 -0.115 0.000 1.296 312 S CA 0.146 58.251 58.200 -0.158 0.000 1.046 312 S CB 0.845 63.918 63.200 -0.212 0.000 0.810 312 S HN 0.230 nan 8.310 nan 0.000 0.505 313 T N 1.606 116.109 114.554 -0.084 0.000 3.037 313 T HA 0.164 4.514 4.350 -0.000 0.000 0.252 313 T C 0.562 175.232 174.700 -0.050 0.000 1.073 313 T CA 0.492 62.560 62.100 -0.054 0.000 1.091 313 T CB 0.062 68.906 68.868 -0.040 0.000 0.935 313 T HN 0.552 nan 8.240 nan 0.000 0.488 314 K N 0.781 121.140 120.400 -0.069 0.000 2.543 314 K HA 0.496 4.816 4.320 -0.000 0.000 0.255 314 K C -2.087 174.458 176.600 -0.091 0.000 0.934 314 K CA -0.584 55.666 56.287 -0.061 0.000 0.810 314 K CB 1.410 33.882 32.500 -0.046 0.000 1.315 314 K HN -0.002 nan 8.250 nan 0.000 0.433 315 L N 4.607 125.781 121.223 -0.081 0.000 2.475 315 L HA 0.364 4.704 4.340 -0.000 0.000 0.253 315 L C -0.739 176.105 176.870 -0.044 0.000 1.483 315 L CA -0.461 54.315 54.840 -0.107 0.000 0.869 315 L CB 1.281 43.224 42.059 -0.194 0.000 1.086 315 L HN 0.524 nan 8.230 nan 0.000 0.514 316 R N 2.284 122.765 120.500 -0.032 0.000 2.294 316 R HA 0.587 4.927 4.340 -0.000 0.000 0.319 316 R C -0.786 175.511 176.300 -0.004 0.000 0.984 316 R CA -0.423 55.673 56.100 -0.007 0.000 0.861 316 R CB 1.615 31.911 30.300 -0.006 0.000 1.104 316 R HN 0.351 nan 8.270 nan 0.000 0.451 317 M N 3.913 123.520 119.600 0.012 0.000 2.205 317 M HA 0.417 4.897 4.480 -0.000 0.000 0.344 317 M C -0.708 175.606 176.300 0.024 0.000 1.085 317 M CA -0.507 54.802 55.300 0.015 0.000 1.001 317 M CB 1.664 34.280 32.600 0.027 0.000 1.626 317 M HN 0.808 nan 8.290 nan 0.000 0.442 318 A N 3.024 125.856 122.820 0.020 0.000 2.440 318 A HA 0.422 4.742 4.320 -0.000 0.000 0.251 318 A C 0.796 178.403 177.584 0.038 0.000 1.089 318 A CA 0.043 52.098 52.037 0.031 0.000 0.779 318 A CB -0.018 18.995 19.000 0.020 0.000 1.022 318 A HN 0.976 nan 8.150 nan 0.000 0.492 319 T N 0.346 114.938 114.554 0.063 0.000 3.019 319 T HA 0.370 4.720 4.350 -0.000 0.000 0.247 319 T C 1.110 175.845 174.700 0.058 0.000 0.992 319 T CA 0.653 62.784 62.100 0.052 0.000 1.036 319 T CB -0.338 68.562 68.868 0.054 0.000 1.063 319 T HN 0.928 nan 8.240 nan 0.000 0.476 320 G N 2.218 111.100 108.800 0.137 0.000 2.574 320 G HA2 0.586 4.546 3.960 -0.000 0.000 0.248 320 G HA3 0.586 4.546 3.960 -0.000 0.000 0.248 320 G C -0.624 174.347 174.900 0.120 0.000 1.422 320 G CA -0.744 44.469 45.100 0.188 0.000 1.051 320 G HN 0.481 nan 8.290 nan 0.000 0.560 321 L N -2.224 119.080 121.223 0.135 0.000 2.331 321 L HA 0.672 5.012 4.340 -0.000 0.000 0.268 321 L C 0.691 177.578 176.870 0.029 0.000 1.015 321 L CA -1.710 53.156 54.840 0.042 0.000 0.807 321 L CB 0.539 42.593 42.059 -0.008 0.000 1.293 321 L HN 0.590 nan 8.230 nan 0.000 0.451 322 R N 0.943 121.426 120.500 -0.030 0.000 2.583 322 R HA -0.019 4.321 4.340 -0.000 0.000 0.274 322 R C -0.516 175.791 176.300 0.011 0.000 0.998 322 R CA 0.195 56.282 56.100 -0.022 0.000 1.081 322 R CB 0.008 30.278 30.300 -0.051 0.000 0.940 322 R HN 0.827 nan 8.270 nan 0.000 0.413 323 N N 4.649 123.358 118.700 0.016 0.000 2.426 323 N HA 0.173 4.913 4.740 -0.000 0.000 0.257 323 N C -0.954 174.574 175.510 0.029 0.000 1.002 323 N CA -0.396 52.665 53.050 0.018 0.000 0.942 323 N CB 0.727 39.201 38.487 -0.021 0.000 1.112 323 N HN 0.438 nan 8.380 nan 0.000 0.499 324 I N 5.768 126.380 120.570 0.070 0.000 2.905 324 I HA 0.247 4.417 4.170 -0.000 0.000 0.297 324 I C -1.676 174.452 176.117 0.018 0.000 1.358 324 I CA -1.524 59.815 61.300 0.065 0.000 0.975 324 I CB 0.350 38.435 38.000 0.141 0.000 1.857 324 I HN 0.441 nan 8.210 nan 0.000 0.612 325 P HA -0.099 nan 4.420 nan 0.000 0.215 325 P C 0.780 178.055 177.300 -0.040 0.000 1.157 325 P CA 1.345 64.416 63.100 -0.049 0.000 0.874 325 P CB 0.320 31.989 31.700 -0.051 0.000 0.790 326 A N -0.585 122.220 122.820 -0.025 0.000 2.136 326 A HA -0.186 4.134 4.320 -0.000 0.000 0.274 326 A C 0.359 177.926 177.584 -0.027 0.000 1.388 326 A CA 0.801 52.825 52.037 -0.022 0.000 0.741 326 A CB -1.712 17.276 19.000 -0.020 0.000 1.173 326 A HN 0.365 nan 8.150 nan 0.000 0.329 327 R N 0.000 120.485 120.500 -0.025 0.000 2.786 327 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 327 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 327 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535