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 1tv7_1_A DATA FIRST_RESID 3 DATA SEQUENCE EQIKDKLGRP IRDLRLSVTD RCNFRCDYCM PKEVFGDDFV FLPKNELLTF DATA SEQUENCE DEMARIAKVY AELGVKKIRI TGGEPLMRRD LDVLIAKLNQ IDGIEDIGLT DATA SEQUENCE TNGLLLKKHG QKLYDAGLRR INVSLDAIDD TLFQSINNRN IKATTILEQI DATA SEQUENCE DYATSIGLNV KVNVVIQKGI NDDQIIPMLE YFKDKHIEIR FIEFMDVGND DATA SEQUENCE NGWDFSKVVT KDEMLTMIEQ HFEIDPVEPK YFGEVAKYYR HKDNGVQFGL DATA SEQUENCE ITSVSQSFCS TCTRARLSSD GKFYGCLFAT VDGFNVKAFI RSGVTDEELK DATA SEQUENCE EQFKALWQIR DDRYSDERTA QTVANRQ 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.600 176.600 0.001 0.000 1.382 3 E CA 0.000 56.401 56.400 0.002 0.000 0.976 3 E CB 0.000 29.700 29.700 0.000 0.000 0.812 4 Q N 1.564 121.370 119.800 0.010 0.000 2.347 4 Q HA 0.548 4.887 4.340 -0.001 0.000 0.262 4 Q C -1.410 174.615 176.000 0.043 0.000 0.980 4 Q CA -0.644 55.169 55.803 0.017 0.000 0.867 4 Q CB 0.992 29.744 28.738 0.023 0.000 1.242 4 Q HN 0.156 nan 8.270 nan 0.000 0.453 5 I N 3.867 124.468 120.570 0.052 0.000 2.404 5 I HA 0.374 4.543 4.170 -0.001 0.000 0.293 5 I C -0.624 175.638 176.117 0.242 0.000 0.992 5 I CA -0.242 61.132 61.300 0.122 0.000 1.149 5 I CB 1.833 39.894 38.000 0.102 0.000 1.315 5 I HN 0.539 nan 8.210 nan 0.000 0.446 6 K N 4.482 125.054 120.400 0.286 0.000 2.259 6 K HA 0.466 4.785 4.320 -0.001 0.000 0.249 6 K C -0.965 175.800 176.600 0.274 0.000 0.942 6 K CA -0.973 55.517 56.287 0.338 0.000 0.816 6 K CB 1.776 34.389 32.500 0.188 0.000 1.155 6 K HN 0.599 nan 8.250 nan 0.000 0.428 7 D N 0.717 121.190 120.400 0.122 0.000 2.478 7 D HA 0.072 4.711 4.640 -0.001 0.000 0.274 7 D C 0.524 176.775 176.300 -0.082 0.000 1.234 7 D CA -0.294 53.588 54.000 -0.196 0.000 1.069 7 D CB 0.559 40.957 40.800 -0.671 0.000 1.113 7 D HN 0.223 nan 8.370 nan 0.000 0.571 8 K N -0.872 119.462 120.400 -0.110 0.000 2.439 8 K HA 0.076 4.395 4.320 -0.001 0.000 0.197 8 K C 1.137 177.722 176.600 -0.025 0.000 1.041 8 K CA 0.438 56.696 56.287 -0.048 0.000 0.970 8 K CB -0.174 32.298 32.500 -0.047 0.000 0.773 8 K HN 0.402 nan 8.250 nan 0.000 0.479 9 L N 0.214 121.420 121.223 -0.028 0.000 2.791 9 L HA 0.192 4.532 4.340 -0.001 0.000 0.239 9 L C 0.821 177.715 176.870 0.042 0.000 1.203 9 L CA -0.137 54.707 54.840 0.008 0.000 1.002 9 L CB 0.065 42.129 42.059 0.007 0.000 1.295 9 L HN 0.245 nan 8.230 nan 0.000 0.504 10 G N 0.921 109.751 108.800 0.050 0.000 2.168 10 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.257 10 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.257 10 G C 0.316 175.295 174.900 0.132 0.000 0.997 10 G CA 0.029 45.180 45.100 0.085 0.000 0.708 10 G HN 0.441 nan 8.290 nan 0.000 0.520 11 R N 1.133 121.727 120.500 0.158 0.000 2.265 11 R HA 0.456 4.796 4.340 -0.001 0.000 0.319 11 R C -2.252 174.302 176.300 0.424 0.000 1.006 11 R CA -1.731 54.516 56.100 0.245 0.000 0.880 11 R CB 1.620 32.057 30.300 0.229 0.000 1.077 11 R HN 0.173 nan 8.270 nan 0.000 0.454 12 P HA 0.075 nan 4.420 nan 0.000 0.277 12 P C -0.323 177.109 177.300 0.219 0.000 1.240 12 P CA -0.353 62.922 63.100 0.291 0.000 0.798 12 P CB 0.992 32.772 31.700 0.134 0.000 0.979 13 I N 2.971 123.386 120.570 -0.257 0.000 2.533 13 I HA 0.075 4.244 4.170 -0.001 0.000 0.284 13 I C 1.317 177.229 176.117 -0.341 0.000 1.109 13 I CA 0.035 60.868 61.300 -0.778 0.000 1.412 13 I CB 0.479 37.525 38.000 -1.591 0.000 1.396 13 I HN 0.412 nan 8.210 nan 0.000 0.543 14 R N 3.831 124.179 120.500 -0.253 0.000 2.551 14 R HA 0.226 4.565 4.340 -0.001 0.000 0.202 14 R C -0.719 175.486 176.300 -0.158 0.000 0.861 14 R CA -0.091 55.919 56.100 -0.150 0.000 1.018 14 R CB 0.573 30.830 30.300 -0.071 0.000 1.435 14 R HN 0.672 nan 8.270 nan 0.000 0.659 15 D N 0.304 120.602 120.400 -0.170 0.000 2.575 15 D HA 0.303 4.943 4.640 -0.001 0.000 0.236 15 D C -1.673 174.498 176.300 -0.214 0.000 1.075 15 D CA -0.514 53.398 54.000 -0.146 0.000 0.860 15 D CB 2.755 43.512 40.800 -0.072 0.000 1.475 15 D HN -0.108 nan 8.370 nan 0.000 0.474 16 L N 1.206 122.301 121.223 -0.213 0.000 2.349 16 L HA 0.470 4.809 4.340 -0.001 0.000 0.278 16 L C -0.957 175.824 176.870 -0.148 0.000 0.996 16 L CA -0.585 54.093 54.840 -0.270 0.000 0.825 16 L CB 1.393 43.235 42.059 -0.361 0.000 1.243 16 L HN 0.380 nan 8.230 nan 0.000 0.412 17 R N 4.819 125.250 120.500 -0.115 0.000 2.207 17 R HA 0.533 4.872 4.340 -0.001 0.000 0.334 17 R C -1.574 174.699 176.300 -0.043 0.000 1.013 17 R CA -0.732 55.330 56.100 -0.064 0.000 0.858 17 R CB 0.770 31.043 30.300 -0.047 0.000 1.094 17 R HN 0.572 nan 8.270 nan 0.000 0.457 18 L N 3.372 124.579 121.223 -0.027 0.000 2.277 18 L HA 0.276 4.615 4.340 -0.001 0.000 0.284 18 L C -0.165 176.714 176.870 0.015 0.000 1.028 18 L CA 0.179 55.024 54.840 0.007 0.000 0.835 18 L CB 1.428 43.495 42.059 0.012 0.000 1.215 18 L HN 0.546 nan 8.230 nan 0.000 0.425 19 S N 2.540 118.259 115.700 0.031 0.000 2.499 19 S HA 0.323 4.792 4.470 -0.001 0.000 0.275 19 S C 0.842 175.475 174.600 0.056 0.000 1.257 19 S CA -0.326 57.892 58.200 0.030 0.000 1.050 19 S CB 0.887 64.104 63.200 0.029 0.000 0.937 19 S HN 0.457 nan 8.310 nan 0.000 0.490 20 V N 3.982 123.925 119.914 0.048 0.000 3.635 20 V HA 0.305 4.425 4.120 -0.001 0.000 0.266 20 V C 0.785 176.919 176.094 0.067 0.000 1.316 20 V CA 0.934 63.283 62.300 0.080 0.000 1.060 20 V CB 0.835 32.700 31.823 0.069 0.000 0.820 20 V HN 0.903 nan 8.190 nan 0.000 0.447 21 T N -1.126 113.449 114.554 0.036 0.000 2.830 21 T HA 0.227 4.576 4.350 -0.001 0.000 0.322 21 T C -0.527 174.189 174.700 0.026 0.000 1.501 21 T CA 0.164 62.280 62.100 0.027 0.000 1.036 21 T CB 1.798 70.659 68.868 -0.012 0.000 1.379 21 T HN 0.302 nan 8.240 nan 0.000 0.493 22 D N 1.025 121.465 120.400 0.067 0.000 2.367 22 D HA 0.130 4.769 4.640 -0.001 0.000 0.207 22 D C 0.607 176.940 176.300 0.055 0.000 1.034 22 D CA -0.118 53.960 54.000 0.131 0.000 0.861 22 D CB 0.064 41.049 40.800 0.309 0.000 0.943 22 D HN 0.159 nan 8.370 nan 0.000 0.515 23 R N -0.008 120.407 120.500 -0.141 0.000 2.679 23 R HA 0.348 4.687 4.340 -0.001 0.000 0.268 23 R C -0.281 175.857 176.300 -0.269 0.000 1.044 23 R CA -0.038 55.822 56.100 -0.400 0.000 1.105 23 R CB 0.481 30.556 30.300 -0.375 0.000 0.989 23 R HN 0.210 nan 8.270 nan 0.000 0.447 24 C N 2.319 121.441 119.300 -0.297 0.000 2.994 24 C HA 0.370 4.830 4.460 -0.001 0.000 0.305 24 C C 0.671 175.564 174.990 -0.162 0.000 1.251 24 C CA -0.800 58.086 59.018 -0.220 0.000 1.478 24 C CB 1.478 29.088 27.740 -0.216 0.000 1.922 24 C HN 1.015 nan 8.230 nan 0.000 0.472 25 N N 1.816 120.432 118.700 -0.140 0.000 2.463 25 N HA 0.098 4.837 4.740 -0.001 0.000 0.181 25 N C 0.143 175.805 175.510 0.252 0.000 1.078 25 N CA 0.708 53.751 53.050 -0.012 0.000 0.902 25 N CB -0.130 38.341 38.487 -0.027 0.000 0.970 25 N HN 0.681 nan 8.380 nan 0.000 0.451 26 F N 0.195 120.077 119.950 -0.113 0.000 2.461 26 F HA 0.535 5.061 4.527 -0.001 0.000 0.332 26 F C 0.954 176.661 175.800 -0.156 0.000 1.073 26 F CA -1.446 56.473 58.000 -0.135 0.000 1.017 26 F CB 1.154 40.066 39.000 -0.147 0.000 1.301 26 F HN -0.242 nan 8.300 nan 0.000 0.492 27 R N 1.202 121.720 120.500 0.030 0.000 2.738 27 R HA 0.237 4.577 4.340 -0.001 0.000 0.280 27 R C -1.551 174.693 176.300 -0.093 0.000 1.456 27 R CA -0.382 55.686 56.100 -0.054 0.000 1.612 27 R CB 0.350 30.634 30.300 -0.026 0.000 1.286 27 R HN 0.516 nan 8.270 nan 0.000 0.660 28 C N 1.028 120.252 119.300 -0.127 0.000 2.653 28 C HA 0.067 4.527 4.460 -0.001 0.000 0.421 28 C C 1.949 176.828 174.990 -0.185 0.000 1.334 28 C CA -0.534 58.367 59.018 -0.195 0.000 1.885 28 C CB 0.306 27.855 27.740 -0.319 0.000 2.645 28 C HN 0.588 nan 8.230 nan 0.000 0.601 29 D N 0.856 121.213 120.400 -0.071 0.000 2.182 29 D HA -0.134 4.506 4.640 -0.001 0.000 0.201 29 D C 1.466 177.831 176.300 0.109 0.000 0.986 29 D CA 1.706 55.727 54.000 0.034 0.000 0.847 29 D CB -0.074 40.770 40.800 0.074 0.000 0.942 29 D HN 0.945 nan 8.370 nan 0.000 0.467 30 Y N -1.443 118.922 120.300 0.110 0.000 2.490 30 Y HA 0.265 4.814 4.550 -0.001 0.000 0.281 30 Y C 1.838 177.821 175.900 0.139 0.000 1.174 30 Y CA -0.429 57.780 58.100 0.183 0.000 1.295 30 Y CB -0.541 38.117 38.460 0.329 0.000 1.062 30 Y HN -0.008 nan 8.280 nan 0.000 0.522 31 C N 0.139 119.336 119.300 -0.171 0.000 2.726 31 C HA 0.461 4.920 4.460 -0.001 0.000 0.380 31 C C 0.688 175.597 174.990 -0.136 0.000 1.691 31 C CA -0.122 58.790 59.018 -0.177 0.000 2.388 31 C CB 0.041 27.552 27.740 -0.380 0.000 2.227 31 C HN 0.431 nan 8.230 nan 0.000 0.647 32 M N 3.132 122.602 119.600 -0.217 0.000 2.944 32 M HA 0.320 4.800 4.480 -0.001 0.000 0.235 32 M C -2.698 173.603 176.300 0.002 0.000 1.188 32 M CA -1.339 53.775 55.300 -0.309 0.000 0.688 32 M CB 1.135 33.288 32.600 -0.744 0.000 1.406 32 M HN 0.251 nan 8.290 nan 0.000 0.479 33 P HA 0.001 nan 4.420 nan 0.000 0.265 33 P C 0.150 177.535 177.300 0.142 0.000 1.193 33 P CA 0.331 63.494 63.100 0.104 0.000 0.765 33 P CB 0.824 32.588 31.700 0.107 0.000 0.823 34 K N 2.206 122.656 120.400 0.083 0.000 2.173 34 K HA -0.218 4.101 4.320 -0.001 0.000 0.207 34 K C 1.477 178.130 176.600 0.087 0.000 1.046 34 K CA 1.840 58.181 56.287 0.090 0.000 0.929 34 K CB -0.093 32.437 32.500 0.049 0.000 0.720 34 K HN 0.471 nan 8.250 nan 0.000 0.453 35 E N -0.078 120.162 120.200 0.066 0.000 2.265 35 E HA -0.115 4.234 4.350 -0.001 0.000 0.196 35 E C 1.692 178.301 176.600 0.014 0.000 0.996 35 E CA 0.727 57.150 56.400 0.039 0.000 0.832 35 E CB 0.188 29.909 29.700 0.035 0.000 0.756 35 E HN 0.049 nan 8.360 nan 0.000 0.491 36 V N -1.072 118.841 119.914 -0.002 0.000 2.908 36 V HA 0.071 4.190 4.120 -0.001 0.000 0.240 36 V C 0.189 176.095 176.094 -0.314 0.000 1.117 36 V CA 0.448 62.653 62.300 -0.159 0.000 1.133 36 V CB 0.109 31.776 31.823 -0.259 0.000 0.857 36 V HN 0.111 nan 8.190 nan 0.000 0.478 37 F N 1.557 121.420 119.950 -0.144 0.000 2.753 37 F HA 0.659 5.185 4.527 -0.001 0.000 0.314 37 F C 1.039 176.819 175.800 -0.033 0.000 1.215 37 F CA -0.361 57.461 58.000 -0.297 0.000 1.243 37 F CB -0.055 38.669 39.000 -0.460 0.000 1.400 37 F HN 0.090 nan 8.300 nan 0.000 0.548 38 G N -0.330 108.564 108.800 0.156 0.000 2.568 38 G HA2 0.116 4.075 3.960 -0.001 0.000 0.293 38 G HA3 0.116 4.075 3.960 -0.001 0.000 0.293 38 G C 0.549 175.551 174.900 0.170 0.000 1.347 38 G CA -0.479 44.706 45.100 0.141 0.000 1.039 38 G HN 0.189 nan 8.290 nan 0.000 0.523 39 D N 0.144 120.622 120.400 0.129 0.000 2.200 39 D HA -0.159 4.480 4.640 -0.001 0.000 0.192 39 D C 1.758 178.135 176.300 0.128 0.000 1.008 39 D CA 1.558 55.633 54.000 0.125 0.000 0.872 39 D CB -0.045 40.804 40.800 0.081 0.000 0.923 39 D HN 0.342 nan 8.370 nan 0.000 0.447 40 D N -0.210 120.250 120.400 0.100 0.000 2.117 40 D HA -0.118 4.522 4.640 -0.001 0.000 0.197 40 D C 0.749 177.081 176.300 0.054 0.000 0.987 40 D CA 0.106 54.141 54.000 0.058 0.000 0.829 40 D CB -0.507 40.306 40.800 0.021 0.000 0.961 40 D HN 0.217 nan 8.370 nan 0.000 0.460 41 F N 1.924 121.830 119.950 -0.074 0.000 2.593 41 F HA -0.032 4.495 4.527 -0.001 0.000 0.393 41 F C 0.141 175.826 175.800 -0.192 0.000 1.037 41 F CA -0.179 57.699 58.000 -0.204 0.000 1.195 41 F CB 0.471 39.274 39.000 -0.328 0.000 1.034 41 F HN -0.351 nan 8.300 nan 0.000 0.552 42 V N 8.192 127.768 119.914 -0.563 0.000 2.408 42 V HA 0.123 4.242 4.120 -0.001 0.000 0.267 42 V C 0.188 176.096 176.094 -0.309 0.000 1.047 42 V CA -0.485 61.646 62.300 -0.282 0.000 0.937 42 V CB -0.007 31.668 31.823 -0.246 0.000 0.999 42 V HN 0.526 nan 8.190 nan 0.000 0.472 43 F N 3.326 123.408 119.950 0.220 0.000 2.362 43 F HA 0.504 5.031 4.527 -0.001 0.000 0.311 43 F C 0.634 176.515 175.800 0.135 0.000 1.161 43 F CA -0.823 57.365 58.000 0.313 0.000 1.085 43 F CB 0.538 39.717 39.000 0.299 0.000 1.311 43 F HN 0.224 nan 8.300 nan 0.000 0.524 44 L N 2.756 124.186 121.223 0.344 0.000 2.525 44 L HA 0.106 4.445 4.340 -0.001 0.000 0.278 44 L C -2.065 174.889 176.870 0.141 0.000 1.218 44 L CA -1.586 53.365 54.840 0.186 0.000 0.878 44 L CB -0.348 41.809 42.059 0.163 0.000 1.127 44 L HN 0.294 nan 8.230 nan 0.000 0.492 45 P HA 0.011 nan 4.420 nan 0.000 0.267 45 P C 0.100 177.428 177.300 0.047 0.000 1.200 45 P CA -0.341 62.795 63.100 0.060 0.000 0.772 45 P CB 0.689 32.412 31.700 0.037 0.000 0.855 46 K N 3.380 123.797 120.400 0.029 0.000 2.074 46 K HA -0.229 4.090 4.320 -0.001 0.000 0.209 46 K C 1.407 178.004 176.600 -0.006 0.000 1.048 46 K CA 2.397 58.687 56.287 0.006 0.000 0.926 46 K CB -0.861 31.634 32.500 -0.009 0.000 0.713 46 K HN 0.624 nan 8.250 nan 0.000 0.444 47 N N -0.627 118.072 118.700 -0.002 0.000 2.512 47 N HA -0.091 4.648 4.740 -0.001 0.000 0.183 47 N C 0.860 176.375 175.510 0.009 0.000 1.073 47 N CA 0.652 53.699 53.050 -0.005 0.000 0.911 47 N CB 0.067 38.552 38.487 -0.004 0.000 0.964 47 N HN 0.053 nan 8.380 nan 0.000 0.447 48 E N 0.104 120.318 120.200 0.023 0.000 2.489 48 E HA 0.166 4.515 4.350 -0.001 0.000 0.193 48 E C 0.028 176.657 176.600 0.048 0.000 1.057 48 E CA -0.010 56.412 56.400 0.036 0.000 0.866 48 E CB 0.045 29.772 29.700 0.044 0.000 0.916 48 E HN 0.488 nan 8.360 nan 0.000 0.500 49 L N 0.693 121.939 121.223 0.038 0.000 2.399 49 L HA 0.235 4.574 4.340 -0.001 0.000 0.266 49 L C 0.591 177.483 176.870 0.036 0.000 1.114 49 L CA -0.612 54.254 54.840 0.044 0.000 0.804 49 L CB 0.651 42.727 42.059 0.028 0.000 1.146 49 L HN -0.165 nan 8.230 nan 0.000 0.451 50 L N 1.203 122.465 121.223 0.064 0.000 2.456 50 L HA 0.134 4.474 4.340 -0.001 0.000 0.272 50 L C 0.907 177.799 176.870 0.037 0.000 1.189 50 L CA -0.221 54.664 54.840 0.074 0.000 0.846 50 L CB 0.508 42.641 42.059 0.122 0.000 1.111 50 L HN 0.733 nan 8.230 nan 0.000 0.475 51 T N -1.462 113.103 114.554 0.018 0.000 2.828 51 T HA 0.169 4.519 4.350 -0.001 0.000 0.290 51 T C 1.195 175.964 174.700 0.114 0.000 1.019 51 T CA -0.322 61.751 62.100 -0.045 0.000 1.031 51 T CB 0.441 69.287 68.868 -0.037 0.000 1.001 51 T HN 0.381 nan 8.240 nan 0.000 0.531 52 F N 0.196 120.164 119.950 0.029 0.000 2.154 52 F HA -0.143 4.384 4.527 -0.001 0.000 0.301 52 F C 2.412 178.233 175.800 0.035 0.000 1.087 52 F CA 0.690 58.706 58.000 0.027 0.000 1.274 52 F CB -0.236 38.773 39.000 0.015 0.000 1.009 52 F HN 0.540 nan 8.300 nan 0.000 0.485 53 D N 0.258 120.782 120.400 0.206 0.000 2.144 53 D HA -0.135 4.505 4.640 -0.001 0.000 0.200 53 D C 1.997 178.369 176.300 0.121 0.000 0.978 53 D CA 1.071 55.150 54.000 0.132 0.000 0.833 53 D CB -0.263 40.589 40.800 0.087 0.000 0.961 53 D HN 0.400 nan 8.370 nan 0.000 0.470 54 E N -0.289 119.986 120.200 0.125 0.000 2.072 54 E HA -0.053 4.296 4.350 -0.001 0.000 0.190 54 E C 2.195 178.893 176.600 0.164 0.000 0.982 54 E CA 0.457 56.935 56.400 0.131 0.000 0.803 54 E CB 0.004 29.776 29.700 0.119 0.000 0.755 54 E HN 0.236 nan 8.360 nan 0.000 0.453 55 M N 0.434 120.139 119.600 0.174 0.000 2.117 55 M HA -0.165 4.314 4.480 -0.001 0.000 0.262 55 M C 2.445 178.832 176.300 0.145 0.000 1.065 55 M CA 1.475 56.877 55.300 0.170 0.000 1.114 55 M CB -0.159 32.548 32.600 0.178 0.000 1.361 55 M HN 0.138 nan 8.290 nan 0.000 0.408 56 A N 0.124 123.020 122.820 0.126 0.000 1.898 56 A HA -0.200 4.120 4.320 -0.001 0.000 0.216 56 A C 2.097 179.745 177.584 0.107 0.000 1.181 56 A CA 1.870 53.963 52.037 0.094 0.000 0.620 56 A CB -0.702 18.343 19.000 0.075 0.000 0.819 56 A HN 0.512 nan 8.150 nan 0.000 0.442 57 R N -0.306 120.266 120.500 0.120 0.000 2.092 57 R HA -0.004 4.335 4.340 -0.001 0.000 0.231 57 R C 1.811 178.220 176.300 0.181 0.000 1.119 57 R CA 1.462 57.635 56.100 0.122 0.000 0.970 57 R CB -0.378 29.985 30.300 0.106 0.000 0.864 57 R HN 0.509 nan 8.270 nan 0.000 0.440 58 I N 0.842 121.557 120.570 0.242 0.000 2.252 58 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 58 I C 2.492 178.803 176.117 0.322 0.000 1.102 58 I CA 1.301 62.827 61.300 0.376 0.000 1.385 58 I CB -0.295 37.937 38.000 0.386 0.000 1.064 58 I HN 0.315 nan 8.210 nan 0.000 0.414 59 A N 0.429 123.381 122.820 0.219 0.000 1.969 59 A HA -0.232 4.087 4.320 -0.001 0.000 0.218 59 A C 2.384 180.054 177.584 0.144 0.000 1.169 59 A CA 1.576 53.713 52.037 0.167 0.000 0.635 59 A CB -0.471 18.580 19.000 0.086 0.000 0.810 59 A HN 0.347 nan 8.150 nan 0.000 0.445 60 K N -0.075 120.399 120.400 0.123 0.000 2.057 60 K HA -0.099 4.221 4.320 -0.001 0.000 0.207 60 K C 1.776 178.433 176.600 0.095 0.000 1.049 60 K CA 1.754 58.094 56.287 0.088 0.000 0.931 60 K CB -0.243 32.299 32.500 0.070 0.000 0.714 60 K HN 0.247 nan 8.250 nan 0.000 0.440 61 V N 0.557 120.548 119.914 0.129 0.000 2.379 61 V HA -0.214 3.906 4.120 -0.001 0.000 0.245 61 V C 1.988 178.137 176.094 0.093 0.000 1.044 61 V CA 1.546 63.912 62.300 0.110 0.000 1.036 61 V CB -0.617 31.292 31.823 0.143 0.000 0.664 61 V HN 0.316 nan 8.190 nan 0.000 0.453 62 Y N 0.553 120.915 120.300 0.105 0.000 2.207 62 Y HA -0.267 4.283 4.550 -0.001 0.000 0.287 62 Y C 2.540 178.408 175.900 -0.054 0.000 1.156 62 Y CA 1.316 59.392 58.100 -0.039 0.000 1.182 62 Y CB -0.386 37.977 38.460 -0.161 0.000 0.979 62 Y HN 0.233 nan 8.280 nan 0.000 0.521 63 A N 0.243 123.142 122.820 0.132 0.000 1.940 63 A HA -0.242 4.078 4.320 -0.001 0.000 0.219 63 A C 1.910 179.512 177.584 0.031 0.000 1.176 63 A CA 1.944 54.012 52.037 0.053 0.000 0.631 63 A CB -0.564 18.458 19.000 0.037 0.000 0.814 63 A HN 0.555 nan 8.150 nan 0.000 0.446 64 E N -0.521 119.701 120.200 0.037 0.000 2.347 64 E HA -0.006 4.344 4.350 -0.001 0.000 0.196 64 E C 1.056 177.661 176.600 0.009 0.000 1.008 64 E CA 0.489 56.900 56.400 0.018 0.000 0.852 64 E CB -0.127 29.583 29.700 0.016 0.000 0.783 64 E HN 0.629 nan 8.360 nan 0.000 0.505 65 L N -0.740 120.492 121.223 0.014 0.000 2.667 65 L HA 0.258 4.597 4.340 -0.001 0.000 0.232 65 L C 1.212 178.062 176.870 -0.034 0.000 1.138 65 L CA 0.245 55.082 54.840 -0.005 0.000 0.921 65 L CB 0.552 42.610 42.059 -0.002 0.000 1.180 65 L HN 0.254 nan 8.230 nan 0.000 0.487 66 G N -0.391 108.393 108.800 -0.028 0.000 2.192 66 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.193 66 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.193 66 G C 0.186 175.043 174.900 -0.072 0.000 0.999 66 G CA -0.329 44.741 45.100 -0.051 0.000 0.659 66 G HN 0.009 nan 8.290 nan 0.000 0.503 67 V N 1.701 121.577 119.914 -0.064 0.000 2.585 67 V HA 0.318 4.438 4.120 -0.001 0.000 0.296 67 V C 1.270 177.323 176.094 -0.068 0.000 1.035 67 V CA 0.934 63.178 62.300 -0.094 0.000 1.084 67 V CB 1.439 33.202 31.823 -0.100 0.000 0.953 67 V HN 0.341 nan 8.190 nan 0.000 0.483 68 K N 2.958 123.309 120.400 -0.082 0.000 2.474 68 K HA 0.284 4.603 4.320 -0.001 0.000 0.204 68 K C 0.073 176.630 176.600 -0.072 0.000 1.220 68 K CA -0.006 56.240 56.287 -0.069 0.000 0.966 68 K CB 0.968 33.424 32.500 -0.073 0.000 1.049 68 K HN 0.506 nan 8.250 nan 0.000 0.554 69 K N 1.390 121.740 120.400 -0.083 0.000 2.316 69 K HA 0.526 4.845 4.320 -0.001 0.000 0.251 69 K C -0.721 175.829 176.600 -0.084 0.000 0.934 69 K CA -0.541 55.700 56.287 -0.076 0.000 0.802 69 K CB 2.515 34.973 32.500 -0.071 0.000 1.171 69 K HN -0.112 nan 8.250 nan 0.000 0.426 70 I N 2.186 122.713 120.570 -0.071 0.000 2.498 70 I HA 0.368 4.537 4.170 -0.001 0.000 0.290 70 I C -0.472 175.609 176.117 -0.059 0.000 1.032 70 I CA -0.809 60.448 61.300 -0.072 0.000 1.073 70 I CB 2.058 40.021 38.000 -0.061 0.000 1.251 70 I HN 0.441 nan 8.210 nan 0.000 0.426 71 R N 6.841 127.307 120.500 -0.056 0.000 2.437 71 R HA 0.562 4.901 4.340 -0.001 0.000 0.310 71 R C -1.228 175.047 176.300 -0.041 0.000 0.955 71 R CA -0.653 55.421 56.100 -0.044 0.000 0.851 71 R CB 1.109 31.387 30.300 -0.036 0.000 1.161 71 R HN 0.453 nan 8.270 nan 0.000 0.446 72 I N 4.789 125.335 120.570 -0.040 0.000 2.371 72 I HA 0.235 4.404 4.170 -0.001 0.000 0.290 72 I C 0.616 176.713 176.117 -0.034 0.000 1.028 72 I CA 0.022 61.300 61.300 -0.036 0.000 1.345 72 I CB 0.808 38.780 38.000 -0.046 0.000 1.407 72 I HN 0.850 nan 8.210 nan 0.000 0.501 73 T N 1.895 116.432 114.554 -0.029 0.000 2.804 73 T HA 0.894 5.243 4.350 -0.001 0.000 0.290 73 T C 0.016 174.697 174.700 -0.033 0.000 1.099 73 T CA -0.382 61.697 62.100 -0.036 0.000 1.011 73 T CB 2.163 71.007 68.868 -0.039 0.000 1.291 73 T HN 0.652 nan 8.240 nan 0.000 0.523 74 G N -1.310 107.461 108.800 -0.049 0.000 3.382 74 G HA2 0.706 4.665 3.960 -0.001 0.000 0.183 74 G HA3 0.706 4.665 3.960 -0.001 0.000 0.183 74 G C 0.625 175.487 174.900 -0.064 0.000 1.246 74 G CA 0.131 45.201 45.100 -0.049 0.000 0.828 74 G HN 1.882 nan 8.290 nan 0.000 0.728 75 G N -0.421 108.323 108.800 -0.093 0.000 2.749 75 G HA2 0.129 4.089 3.960 -0.001 0.000 0.242 75 G HA3 0.129 4.089 3.960 -0.001 0.000 0.242 75 G C -0.263 174.559 174.900 -0.131 0.000 1.364 75 G CA 0.574 45.604 45.100 -0.117 0.000 0.888 75 G HN 1.117 nan 8.290 nan 0.000 0.566 76 E N 0.862 120.971 120.200 -0.150 0.000 2.081 76 E HA 0.593 4.942 4.350 -0.001 0.000 0.281 76 E C -1.219 175.319 176.600 -0.104 0.000 0.986 76 E CA -2.246 54.061 56.400 -0.155 0.000 0.796 76 E CB 1.364 30.939 29.700 -0.209 0.000 1.085 76 E HN 0.090 nan 8.360 nan 0.000 0.398 77 P HA -0.128 nan 4.420 nan 0.000 0.216 77 P C 1.009 178.276 177.300 -0.055 0.000 1.150 77 P CA 1.016 64.085 63.100 -0.053 0.000 0.837 77 P CB 0.149 31.821 31.700 -0.046 0.000 0.786 78 L N -2.050 119.142 121.223 -0.053 0.000 2.549 78 L HA -0.070 4.269 4.340 -0.001 0.000 0.230 78 L C 2.221 179.058 176.870 -0.055 0.000 1.162 78 L CA 1.002 55.816 54.840 -0.042 0.000 0.834 78 L CB -0.755 41.336 42.059 0.052 0.000 0.947 78 L HN 0.072 nan 8.230 nan 0.000 0.452 79 M N -0.846 118.720 119.600 -0.057 0.000 2.447 79 M HA -0.047 4.432 4.480 -0.001 0.000 0.264 79 M C 1.035 177.303 176.300 -0.055 0.000 1.095 79 M CA 0.333 55.602 55.300 -0.051 0.000 1.125 79 M CB 0.102 32.654 32.600 -0.079 0.000 1.389 79 M HN 0.028 nan 8.290 nan 0.000 0.459 80 R N 2.378 122.852 120.500 -0.045 0.000 2.370 80 R HA 0.085 4.425 4.340 -0.001 0.000 0.309 80 R C -0.066 176.236 176.300 0.004 0.000 1.059 80 R CA -0.098 56.004 56.100 0.003 0.000 0.981 80 R CB 0.385 30.730 30.300 0.076 0.000 0.972 80 R HN 0.207 nan 8.270 nan 0.000 0.437 81 R N 3.298 123.805 120.500 0.012 0.000 2.590 81 R HA 0.100 4.439 4.340 -0.001 0.000 0.274 81 R C -0.747 175.625 176.300 0.120 0.000 1.061 81 R CA 0.091 56.196 56.100 0.008 0.000 1.081 81 R CB 0.452 30.756 30.300 0.007 0.000 0.984 81 R HN 0.731 nan 8.270 nan 0.000 0.448 82 D N 1.198 121.636 120.400 0.064 0.000 2.870 82 D HA -0.167 4.472 4.640 -0.001 0.000 0.228 82 D C 0.649 177.016 176.300 0.113 0.000 1.147 82 D CA 1.013 55.095 54.000 0.137 0.000 0.757 82 D CB -0.904 40.051 40.800 0.259 0.000 1.091 82 D HN 0.567 nan 8.370 nan 0.000 0.429 83 L N 1.465 122.674 121.223 -0.022 0.000 2.081 83 L HA -0.208 4.131 4.340 -0.001 0.000 0.212 83 L C 2.223 178.915 176.870 -0.297 0.000 1.080 83 L CA 2.708 57.432 54.840 -0.193 0.000 0.754 83 L CB -0.359 41.614 42.059 -0.143 0.000 0.893 83 L HN 0.256 nan 8.230 nan 0.000 0.433 84 D N -1.240 119.067 120.400 -0.155 0.000 2.203 84 D HA -0.219 4.420 4.640 -0.001 0.000 0.199 84 D C 1.934 178.143 176.300 -0.152 0.000 0.997 84 D CA 1.839 55.769 54.000 -0.116 0.000 0.863 84 D CB -0.825 39.957 40.800 -0.030 0.000 0.928 84 D HN 0.343 nan 8.370 nan 0.000 0.458 85 V N 0.916 120.729 119.914 -0.167 0.000 2.295 85 V HA -0.228 3.891 4.120 -0.001 0.000 0.246 85 V C 2.713 178.615 176.094 -0.321 0.000 1.049 85 V CA 1.428 63.644 62.300 -0.141 0.000 1.024 85 V CB -0.752 31.109 31.823 0.063 0.000 0.648 85 V HN 0.164 nan 8.190 nan 0.000 0.447 86 L N 0.082 120.829 121.223 -0.794 0.000 2.013 86 L HA -0.196 4.144 4.340 -0.001 0.000 0.212 86 L C 2.195 178.876 176.870 -0.313 0.000 1.073 86 L CA 2.008 56.427 54.840 -0.702 0.000 0.753 86 L CB -0.536 40.941 42.059 -0.970 0.000 0.890 86 L HN 0.226 nan 8.230 nan 0.000 0.432 87 I N -0.627 119.783 120.570 -0.266 0.000 2.286 87 I HA -0.290 3.880 4.170 -0.001 0.000 0.248 87 I C 2.541 178.587 176.117 -0.117 0.000 1.115 87 I CA 1.120 62.324 61.300 -0.160 0.000 1.392 87 I CB -0.618 37.301 38.000 -0.136 0.000 1.065 87 I HN 0.404 nan 8.210 nan 0.000 0.418 88 A N 0.831 123.585 122.820 -0.110 0.000 1.933 88 A HA -0.203 4.116 4.320 -0.001 0.000 0.218 88 A C 2.282 179.832 177.584 -0.057 0.000 1.175 88 A CA 1.507 53.501 52.037 -0.072 0.000 0.628 88 A CB -0.352 18.617 19.000 -0.052 0.000 0.814 88 A HN 0.334 nan 8.150 nan 0.000 0.444 89 K N -0.487 119.875 120.400 -0.063 0.000 2.228 89 K HA 0.123 4.442 4.320 -0.001 0.000 0.202 89 K C 1.645 178.228 176.600 -0.028 0.000 1.051 89 K CA 0.878 57.147 56.287 -0.030 0.000 0.960 89 K CB -0.211 32.283 32.500 -0.011 0.000 0.743 89 K HN 0.459 nan 8.250 nan 0.000 0.458 90 L N 0.702 121.895 121.223 -0.050 0.000 2.179 90 L HA -0.069 4.270 4.340 -0.001 0.000 0.208 90 L C 2.107 178.953 176.870 -0.040 0.000 1.096 90 L CA 0.679 55.495 54.840 -0.038 0.000 0.779 90 L CB -0.395 41.632 42.059 -0.053 0.000 0.922 90 L HN 0.273 nan 8.230 nan 0.000 0.443 91 N N 0.058 118.727 118.700 -0.052 0.000 2.364 91 N HA -0.166 4.574 4.740 -0.001 0.000 0.183 91 N C 1.155 176.643 175.510 -0.037 0.000 1.022 91 N CA 0.641 53.660 53.050 -0.051 0.000 0.883 91 N CB 0.256 38.705 38.487 -0.063 0.000 0.965 91 N HN 0.349 nan 8.380 nan 0.000 0.438 92 Q N 0.397 120.181 119.800 -0.027 0.000 2.282 92 Q HA 0.200 4.539 4.340 -0.001 0.000 0.205 92 Q C -0.348 175.647 176.000 -0.009 0.000 0.915 92 Q CA 0.167 55.961 55.803 -0.016 0.000 0.949 92 Q CB 0.264 28.997 28.738 -0.010 0.000 1.035 92 Q HN 0.426 nan 8.270 nan 0.000 0.484 93 I N 1.636 122.200 120.570 -0.009 0.000 2.362 93 I HA 0.138 4.307 4.170 -0.001 0.000 0.289 93 I C -0.286 175.827 176.117 -0.005 0.000 0.994 93 I CA -0.826 60.474 61.300 -0.000 0.000 1.158 93 I CB 1.430 39.435 38.000 0.008 0.000 1.315 93 I HN -0.214 nan 8.210 nan 0.000 0.451 94 D N 5.456 125.855 120.400 -0.002 0.000 2.425 94 D HA 0.252 4.892 4.640 -0.001 0.000 0.247 94 D C 1.137 177.433 176.300 -0.006 0.000 1.147 94 D CA 0.960 54.956 54.000 -0.006 0.000 0.879 94 D CB 1.372 42.169 40.800 -0.004 0.000 1.179 94 D HN 0.920 nan 8.370 nan 0.000 0.456 95 G N 1.834 110.626 108.800 -0.014 0.000 2.284 95 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.230 95 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.230 95 G C 0.412 175.297 174.900 -0.025 0.000 1.021 95 G CA -0.419 44.671 45.100 -0.017 0.000 0.619 95 G HN 0.499 nan 8.290 nan 0.000 0.510 96 I N 2.558 123.114 120.570 -0.023 0.000 2.363 96 I HA 0.279 4.449 4.170 -0.001 0.000 0.292 96 I C 1.560 177.654 176.117 -0.039 0.000 1.075 96 I CA 0.515 61.796 61.300 -0.033 0.000 1.333 96 I CB 1.164 39.147 38.000 -0.028 0.000 1.415 96 I HN 0.495 nan 8.210 nan 0.000 0.502 97 E N 3.741 123.913 120.200 -0.046 0.000 2.431 97 E HA 0.136 4.486 4.350 -0.001 0.000 0.200 97 E C -0.625 175.944 176.600 -0.052 0.000 0.995 97 E CA 0.027 56.398 56.400 -0.048 0.000 0.915 97 E CB 0.574 30.245 29.700 -0.049 0.000 0.930 97 E HN 0.426 nan 8.360 nan 0.000 0.496 98 D N 0.878 121.245 120.400 -0.055 0.000 2.934 98 D HA 0.437 5.076 4.640 -0.001 0.000 0.230 98 D C -0.962 175.305 176.300 -0.055 0.000 1.204 98 D CA -0.444 53.523 54.000 -0.055 0.000 0.873 98 D CB 2.215 42.983 40.800 -0.055 0.000 1.645 98 D HN 0.063 nan 8.370 nan 0.000 0.502 99 I N 1.342 121.879 120.570 -0.055 0.000 2.468 99 I HA 0.527 4.696 4.170 -0.001 0.000 0.285 99 I C 0.497 176.584 176.117 -0.051 0.000 1.039 99 I CA -0.597 60.669 61.300 -0.056 0.000 1.074 99 I CB 2.167 40.129 38.000 -0.063 0.000 1.228 99 I HN 0.286 nan 8.210 nan 0.000 0.436 100 G N 5.609 114.382 108.800 -0.045 0.000 2.568 100 G HA2 0.857 4.816 3.960 -0.001 0.000 0.313 100 G HA3 0.857 4.816 3.960 -0.001 0.000 0.313 100 G C -1.734 173.144 174.900 -0.036 0.000 1.227 100 G CA -0.654 44.425 45.100 -0.036 0.000 0.979 100 G HN 0.499 nan 8.290 nan 0.000 0.486 101 L N 0.143 121.349 121.223 -0.029 0.000 2.482 101 L HA 0.751 5.090 4.340 -0.001 0.000 0.263 101 L C -0.340 176.515 176.870 -0.025 0.000 0.957 101 L CA -0.577 54.246 54.840 -0.029 0.000 0.836 101 L CB 2.621 44.663 42.059 -0.028 0.000 1.324 101 L HN 0.779 nan 8.230 nan 0.000 0.406 102 T N 1.048 115.585 114.554 -0.029 0.000 2.829 102 T HA 0.763 5.112 4.350 -0.001 0.000 0.280 102 T C -0.672 174.004 174.700 -0.040 0.000 0.999 102 T CA -0.157 61.926 62.100 -0.029 0.000 0.983 102 T CB 1.639 70.494 68.868 -0.023 0.000 0.968 102 T HN 0.820 nan 8.240 nan 0.000 0.446 103 T N 1.972 116.502 114.554 -0.041 0.000 2.889 103 T HA 0.362 4.711 4.350 -0.001 0.000 0.315 103 T C 0.754 175.413 174.700 -0.068 0.000 1.291 103 T CA -0.478 61.583 62.100 -0.065 0.000 1.028 103 T CB 1.299 70.141 68.868 -0.043 0.000 1.235 103 T HN 0.737 nan 8.240 nan 0.000 0.491 104 N N 1.651 120.265 118.700 -0.143 0.000 2.550 104 N HA 0.203 4.942 4.740 -0.001 0.000 0.186 104 N C 1.566 177.048 175.510 -0.046 0.000 1.110 104 N CA 1.387 54.359 53.050 -0.130 0.000 0.912 104 N CB -0.293 37.894 38.487 -0.500 0.000 0.968 104 N HN 1.272 nan 8.380 nan 0.000 0.448 105 G N -0.256 108.515 108.800 -0.048 0.000 2.179 105 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.260 105 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.260 105 G C 0.656 175.578 174.900 0.037 0.000 0.977 105 G CA 0.454 45.566 45.100 0.020 0.000 0.641 105 G HN 0.428 nan 8.290 nan 0.000 0.533 106 L N 0.414 121.638 121.223 0.002 0.000 2.083 106 L HA 0.265 4.604 4.340 -0.001 0.000 0.209 106 L C 2.126 179.015 176.870 0.031 0.000 1.083 106 L CA 2.195 57.070 54.840 0.058 0.000 0.752 106 L CB -0.185 41.919 42.059 0.075 0.000 0.899 106 L HN 0.374 nan 8.230 nan 0.000 0.433 107 L N -0.759 120.475 121.223 0.018 0.000 2.688 107 L HA 0.060 4.400 4.340 -0.001 0.000 0.234 107 L C 1.675 178.569 176.870 0.040 0.000 1.192 107 L CA -0.252 54.604 54.840 0.026 0.000 0.984 107 L CB -0.250 41.871 42.059 0.105 0.000 1.232 107 L HN 0.300 nan 8.230 nan 0.000 0.465 108 L N -0.401 120.858 121.223 0.060 0.000 2.093 108 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 108 L C 2.410 179.356 176.870 0.126 0.000 1.085 108 L CA 1.378 56.297 54.840 0.132 0.000 0.755 108 L CB -0.225 41.941 42.059 0.179 0.000 0.904 108 L HN 0.274 nan 8.230 nan 0.000 0.435 109 K N -0.055 120.285 120.400 -0.100 0.000 2.148 109 K HA -0.212 4.107 4.320 -0.001 0.000 0.204 109 K C 2.116 178.536 176.600 -0.300 0.000 1.050 109 K CA 1.135 57.117 56.287 -0.507 0.000 0.942 109 K CB -0.004 32.163 32.500 -0.555 0.000 0.724 109 K HN 0.144 nan 8.250 nan 0.000 0.446 110 K N -0.149 120.098 120.400 -0.254 0.000 2.167 110 K HA -0.097 4.222 4.320 -0.001 0.000 0.203 110 K C 1.276 177.607 176.600 -0.449 0.000 1.052 110 K CA 1.131 57.178 56.287 -0.400 0.000 0.956 110 K CB 0.264 32.426 32.500 -0.564 0.000 0.735 110 K HN 0.239 nan 8.250 nan 0.000 0.451 111 H N -2.135 116.963 119.070 0.048 0.000 3.255 111 H HA 0.186 4.741 4.556 -0.001 0.000 0.256 111 H C 1.774 177.165 175.328 0.106 0.000 1.049 111 H CA 0.524 56.611 56.048 0.065 0.000 1.202 111 H CB 0.454 30.241 29.762 0.041 0.000 1.497 111 H HN 0.319 nan 8.280 nan 0.000 0.503 112 G N 1.619 110.570 108.800 0.252 0.000 2.556 112 G HA2 -0.378 3.581 3.960 -0.001 0.000 0.220 112 G HA3 -0.378 3.581 3.960 -0.001 0.000 0.220 112 G C 1.726 176.743 174.900 0.195 0.000 1.156 112 G CA 1.536 46.776 45.100 0.233 0.000 0.766 112 G HN 0.288 nan 8.290 nan 0.000 0.583 113 Q N 0.457 120.373 119.800 0.193 0.000 2.050 113 Q HA -0.005 4.334 4.340 -0.001 0.000 0.202 113 Q C 2.569 178.672 176.000 0.170 0.000 0.980 113 Q CA 1.834 57.723 55.803 0.143 0.000 0.840 113 Q CB -0.314 28.497 28.738 0.121 0.000 0.898 113 Q HN 0.528 nan 8.270 nan 0.000 0.424 114 K N -0.331 120.161 120.400 0.153 0.000 2.044 114 K HA -0.142 4.178 4.320 -0.001 0.000 0.210 114 K C 2.086 178.749 176.600 0.105 0.000 1.049 114 K CA 1.571 57.932 56.287 0.125 0.000 0.927 114 K CB -0.303 32.274 32.500 0.128 0.000 0.713 114 K HN 0.203 nan 8.250 nan 0.000 0.443 115 L N -0.493 120.798 121.223 0.114 0.000 2.012 115 L HA -0.237 4.102 4.340 -0.001 0.000 0.210 115 L C 2.463 179.374 176.870 0.068 0.000 1.073 115 L CA 1.513 56.394 54.840 0.068 0.000 0.748 115 L CB -0.609 41.494 42.059 0.074 0.000 0.891 115 L HN 0.225 nan 8.230 nan 0.000 0.431 116 Y N 1.175 121.476 120.300 0.002 0.000 2.165 116 Y HA -0.310 4.239 4.550 -0.001 0.000 0.286 116 Y C 2.298 178.191 175.900 -0.011 0.000 1.155 116 Y CA 1.853 59.946 58.100 -0.012 0.000 1.164 116 Y CB -0.141 38.307 38.460 -0.019 0.000 0.978 116 Y HN 0.217 nan 8.280 nan 0.000 0.513 117 D N 0.041 120.578 120.400 0.228 0.000 2.178 117 D HA -0.148 4.492 4.640 -0.001 0.000 0.201 117 D C 1.954 178.247 176.300 -0.011 0.000 0.980 117 D CA 1.421 55.499 54.000 0.131 0.000 0.842 117 D CB -0.370 40.508 40.800 0.129 0.000 0.948 117 D HN 0.476 nan 8.370 nan 0.000 0.472 118 A N -0.979 121.821 122.820 -0.032 0.000 2.251 118 A HA 0.465 4.784 4.320 -0.001 0.000 0.209 118 A C 1.695 179.215 177.584 -0.108 0.000 1.187 118 A CA 1.117 53.118 52.037 -0.060 0.000 0.823 118 A CB 0.215 19.183 19.000 -0.053 0.000 0.846 118 A HN 0.268 nan 8.150 nan 0.000 0.486 119 G N -1.627 107.067 108.800 -0.177 0.000 2.227 119 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.168 119 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.168 119 G C 0.081 174.850 174.900 -0.218 0.000 1.006 119 G CA -0.084 44.888 45.100 -0.213 0.000 0.684 119 G HN 0.347 nan 8.290 nan 0.000 0.489 120 L N 1.111 122.227 121.223 -0.178 0.000 2.513 120 L HA 0.376 4.715 4.340 -0.001 0.000 0.272 120 L C 1.334 178.119 176.870 -0.142 0.000 1.187 120 L CA 0.146 54.916 54.840 -0.117 0.000 0.895 120 L CB 0.679 42.711 42.059 -0.045 0.000 1.147 120 L HN 0.161 nan 8.230 nan 0.000 0.483 121 R N 3.399 123.844 120.500 -0.092 0.000 2.492 121 R HA 0.249 4.588 4.340 -0.001 0.000 0.219 121 R C 0.058 176.357 176.300 -0.001 0.000 0.886 121 R CA 0.225 56.293 56.100 -0.054 0.000 1.003 121 R CB 0.420 30.670 30.300 -0.084 0.000 1.345 121 R HN 0.556 nan 8.270 nan 0.000 0.631 122 R N 0.780 121.271 120.500 -0.014 0.000 2.637 122 R HA 0.585 4.924 4.340 -0.001 0.000 0.291 122 R C -0.378 175.919 176.300 -0.005 0.000 0.963 122 R CA -0.429 55.667 56.100 -0.006 0.000 0.901 122 R CB 2.105 32.395 30.300 -0.017 0.000 1.160 122 R HN 0.032 nan 8.270 nan 0.000 0.457 123 I N -1.054 119.516 120.570 0.000 0.000 2.802 123 I HA 0.579 4.748 4.170 -0.001 0.000 0.298 123 I C -1.277 174.832 176.117 -0.012 0.000 1.176 123 I CA -1.212 60.087 61.300 -0.003 0.000 1.025 123 I CB 2.676 40.683 38.000 0.011 0.000 1.243 123 I HN 0.308 nan 8.210 nan 0.000 0.424 124 N N 3.681 122.370 118.700 -0.018 0.000 2.408 124 N HA 0.538 5.277 4.740 -0.001 0.000 0.280 124 N C -0.927 174.565 175.510 -0.030 0.000 1.002 124 N CA -0.478 52.554 53.050 -0.030 0.000 0.907 124 N CB 2.473 40.944 38.487 -0.027 0.000 1.161 124 N HN 0.465 nan 8.380 nan 0.000 0.488 125 V N 1.410 121.297 119.914 -0.045 0.000 2.394 125 V HA 0.304 4.424 4.120 -0.001 0.000 0.282 125 V C 0.227 176.300 176.094 -0.036 0.000 1.031 125 V CA -0.619 61.662 62.300 -0.033 0.000 0.881 125 V CB 1.259 33.067 31.823 -0.025 0.000 0.982 125 V HN 0.580 nan 8.190 nan 0.000 0.451 126 S N 6.487 122.192 115.700 0.007 0.000 2.416 126 S HA 0.535 5.004 4.470 -0.001 0.000 0.287 126 S C -0.418 174.246 174.600 0.107 0.000 1.139 126 S CA -0.280 57.953 58.200 0.055 0.000 1.058 126 S CB 0.102 63.356 63.200 0.089 0.000 0.967 126 S HN 0.554 nan 8.310 nan 0.000 0.495 127 L N 3.428 124.687 121.223 0.061 0.000 2.446 127 L HA 0.369 4.708 4.340 -0.001 0.000 0.268 127 L C -0.600 176.312 176.870 0.070 0.000 0.975 127 L CA -0.402 54.451 54.840 0.021 0.000 0.848 127 L CB 1.805 43.803 42.059 -0.101 0.000 1.225 127 L HN 0.505 nan 8.230 nan 0.000 0.410 128 D N 3.009 123.543 120.400 0.224 0.000 2.339 128 D HA 0.326 4.966 4.640 -0.001 0.000 0.217 128 D C 0.309 176.720 176.300 0.186 0.000 1.050 128 D CA 0.529 54.671 54.000 0.237 0.000 0.856 128 D CB 0.940 41.940 40.800 0.332 0.000 0.922 128 D HN 0.542 nan 8.370 nan 0.000 0.518 129 A N -0.380 122.497 122.820 0.094 0.000 2.586 129 A HA 0.517 4.836 4.320 -0.001 0.000 0.290 129 A C -0.365 177.147 177.584 -0.120 0.000 1.086 129 A CA -0.616 51.452 52.037 0.051 0.000 0.665 129 A CB 0.401 19.493 19.000 0.153 0.000 1.279 129 A HN 0.017 nan 8.150 nan 0.000 0.423 130 I N -0.626 119.901 120.570 -0.072 0.000 4.323 130 I HA 0.173 4.342 4.170 -0.001 0.000 0.328 130 I C 0.197 176.252 176.117 -0.103 0.000 1.310 130 I CA 0.193 61.401 61.300 -0.154 0.000 1.186 130 I CB 0.148 38.051 38.000 -0.163 0.000 1.130 130 I HN 0.832 nan 8.210 nan 0.000 0.411 131 D N 0.942 121.325 120.400 -0.029 0.000 2.383 131 D HA -0.057 4.582 4.640 -0.001 0.000 0.252 131 D C 0.961 177.287 176.300 0.044 0.000 1.166 131 D CA 0.215 54.214 54.000 -0.000 0.000 0.879 131 D CB 0.855 41.662 40.800 0.012 0.000 1.164 131 D HN 0.075 nan 8.370 nan 0.000 0.462 132 D N 2.250 122.670 120.400 0.033 0.000 2.144 132 D HA -0.125 4.514 4.640 -0.001 0.000 0.199 132 D C 1.582 177.927 176.300 0.075 0.000 0.984 132 D CA 1.230 55.273 54.000 0.071 0.000 0.834 132 D CB 0.046 40.868 40.800 0.036 0.000 0.955 132 D HN 0.485 nan 8.370 nan 0.000 0.465 133 T N 1.262 115.839 114.554 0.039 0.000 2.812 133 T HA -0.021 4.328 4.350 -0.001 0.000 0.264 133 T C 2.106 176.818 174.700 0.019 0.000 1.042 133 T CA 0.091 62.201 62.100 0.017 0.000 1.140 133 T CB -0.183 68.689 68.868 0.006 0.000 0.870 133 T HN 0.107 nan 8.240 nan 0.000 0.445 134 L N 0.068 121.317 121.223 0.043 0.000 2.012 134 L HA -0.097 4.243 4.340 -0.001 0.000 0.210 134 L C 2.302 179.220 176.870 0.080 0.000 1.073 134 L CA 1.715 56.586 54.840 0.052 0.000 0.748 134 L CB -0.351 41.749 42.059 0.068 0.000 0.891 134 L HN 0.235 nan 8.230 nan 0.000 0.431 135 F N 0.687 120.611 119.950 -0.044 0.000 2.186 135 F HA -0.214 4.312 4.527 -0.001 0.000 0.299 135 F C 2.555 178.287 175.800 -0.114 0.000 1.090 135 F CA 1.428 59.392 58.000 -0.060 0.000 1.307 135 F CB -0.327 38.644 39.000 -0.049 0.000 1.019 135 F HN 0.131 nan 8.300 nan 0.000 0.489 136 Q N -0.322 119.352 119.800 -0.210 0.000 2.135 136 Q HA -0.202 4.137 4.340 -0.001 0.000 0.204 136 Q C 2.437 178.283 176.000 -0.257 0.000 0.981 136 Q CA 2.020 57.644 55.803 -0.299 0.000 0.856 136 Q CB -0.457 28.190 28.738 -0.152 0.000 0.902 136 Q HN 0.540 nan 8.270 nan 0.000 0.425 137 S N -0.002 115.607 115.700 -0.153 0.000 2.447 137 S HA -0.089 4.380 4.470 -0.001 0.000 0.233 137 S C 1.813 176.333 174.600 -0.133 0.000 1.006 137 S CA 0.669 58.801 58.200 -0.112 0.000 0.957 137 S CB -0.225 62.942 63.200 -0.055 0.000 0.773 137 S HN 0.295 nan 8.310 nan 0.000 0.507 138 I N 2.772 123.233 120.570 -0.182 0.000 2.339 138 I HA -0.073 4.096 4.170 -0.001 0.000 0.245 138 I C 2.434 178.375 176.117 -0.294 0.000 1.096 138 I CA 1.272 62.475 61.300 -0.161 0.000 1.408 138 I CB -0.476 37.495 38.000 -0.047 0.000 1.092 138 I HN 0.456 nan 8.210 nan 0.000 0.423 139 N N 0.009 118.351 118.700 -0.596 0.000 2.354 139 N HA -0.165 4.575 4.740 -0.001 0.000 0.179 139 N C 0.581 175.822 175.510 -0.449 0.000 1.021 139 N CA 0.723 53.347 53.050 -0.710 0.000 0.887 139 N CB -0.404 37.115 38.487 -1.612 0.000 0.974 139 N HN 0.182 nan 8.380 nan 0.000 0.437 140 N N -0.663 117.821 118.700 -0.359 0.000 2.753 140 N HA -0.167 4.572 4.740 -0.001 0.000 0.251 140 N C -0.578 174.819 175.510 -0.188 0.000 1.097 140 N CA 0.612 53.535 53.050 -0.212 0.000 0.786 140 N CB -0.628 37.782 38.487 -0.130 0.000 1.137 140 N HN 0.463 nan 8.380 nan 0.000 0.566 141 R N 0.209 120.544 120.500 -0.275 0.000 2.616 141 R HA 0.179 4.518 4.340 -0.001 0.000 0.427 141 R C 0.194 176.383 176.300 -0.185 0.000 1.030 141 R CA -0.301 55.690 56.100 -0.182 0.000 1.133 141 R CB -0.349 29.878 30.300 -0.121 0.000 1.444 141 R HN 0.282 nan 8.270 nan 0.000 0.578 142 N N 0.271 118.844 118.700 -0.211 0.000 2.741 142 N HA -0.172 4.567 4.740 -0.001 0.000 0.250 142 N C -0.630 174.795 175.510 -0.142 0.000 1.115 142 N CA 0.605 53.566 53.050 -0.149 0.000 0.724 142 N CB -0.513 37.926 38.487 -0.081 0.000 1.090 142 N HN 0.142 nan 8.380 nan 0.000 0.558 143 I N 1.268 121.688 120.570 -0.251 0.000 2.325 143 I HA 0.123 4.292 4.170 -0.001 0.000 0.291 143 I C 0.876 176.978 176.117 -0.026 0.000 1.019 143 I CA -0.285 60.934 61.300 -0.134 0.000 1.302 143 I CB 0.889 38.777 38.000 -0.187 0.000 1.401 143 I HN 0.017 nan 8.210 nan 0.000 0.485 144 K N 4.675 125.130 120.400 0.092 0.000 2.326 144 K HA 0.322 4.641 4.320 -0.001 0.000 0.275 144 K C 0.976 177.738 176.600 0.271 0.000 1.018 144 K CA -0.272 56.115 56.287 0.168 0.000 0.962 144 K CB 1.085 33.631 32.500 0.077 0.000 0.953 144 K HN 0.674 nan 8.250 nan 0.000 0.475 145 A N 2.842 125.800 122.820 0.230 0.000 1.933 145 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 145 A C 2.027 179.541 177.584 -0.116 0.000 1.175 145 A CA 1.740 53.687 52.037 -0.151 0.000 0.628 145 A CB -0.742 18.046 19.000 -0.354 0.000 0.814 145 A HN 0.844 nan 8.150 nan 0.000 0.444 146 T N 0.169 114.689 114.554 -0.057 0.000 2.699 146 T HA -0.173 4.176 4.350 -0.001 0.000 0.268 146 T C 1.948 176.643 174.700 -0.007 0.000 1.036 146 T CA 2.032 64.102 62.100 -0.051 0.000 1.147 146 T CB -0.722 68.135 68.868 -0.020 0.000 0.862 146 T HN 0.574 nan 8.240 nan 0.000 0.446 147 T N 1.924 116.499 114.554 0.035 0.000 2.684 147 T HA -0.027 4.322 4.350 -0.001 0.000 0.267 147 T C 1.967 176.706 174.700 0.065 0.000 1.036 147 T CA 1.110 63.245 62.100 0.059 0.000 1.148 147 T CB -0.437 68.488 68.868 0.095 0.000 0.863 147 T HN 0.321 nan 8.240 nan 0.000 0.436 148 I N 0.384 120.994 120.570 0.067 0.000 2.394 148 I HA -0.089 4.081 4.170 -0.001 0.000 0.251 148 I C 1.976 178.124 176.117 0.052 0.000 1.136 148 I CA 0.521 61.862 61.300 0.070 0.000 1.425 148 I CB -0.282 37.760 38.000 0.070 0.000 1.079 148 I HN 0.122 nan 8.210 nan 0.000 0.425 149 L N 0.475 121.694 121.223 -0.006 0.000 2.043 149 L HA -0.249 4.091 4.340 -0.001 0.000 0.212 149 L C 2.417 179.343 176.870 0.094 0.000 1.075 149 L CA 1.830 56.677 54.840 0.012 0.000 0.752 149 L CB -1.020 40.953 42.059 -0.142 0.000 0.891 149 L HN 0.298 nan 8.230 nan 0.000 0.432 150 E N -1.408 118.834 120.200 0.070 0.000 2.072 150 E HA -0.209 4.140 4.350 -0.001 0.000 0.191 150 E C 2.181 178.852 176.600 0.118 0.000 0.985 150 E CA 0.819 57.270 56.400 0.085 0.000 0.801 150 E CB -0.036 29.696 29.700 0.052 0.000 0.750 150 E HN 0.486 nan 8.360 nan 0.000 0.452 151 Q N 0.320 120.186 119.800 0.110 0.000 2.084 151 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 151 Q C 2.329 178.438 176.000 0.182 0.000 0.978 151 Q CA 1.096 56.984 55.803 0.142 0.000 0.844 151 Q CB -0.233 28.571 28.738 0.109 0.000 0.898 151 Q HN 0.405 nan 8.270 nan 0.000 0.426 152 I N 1.150 121.817 120.570 0.161 0.000 2.226 152 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 152 I C 1.565 177.777 176.117 0.159 0.000 1.100 152 I CA 1.224 62.625 61.300 0.168 0.000 1.374 152 I CB -0.164 37.973 38.000 0.229 0.000 1.057 152 I HN 0.061 nan 8.210 nan 0.000 0.413 153 D N -0.493 120.008 120.400 0.168 0.000 2.183 153 D HA -0.189 4.450 4.640 -0.001 0.000 0.203 153 D C 1.837 178.210 176.300 0.122 0.000 0.969 153 D CA 0.928 55.008 54.000 0.132 0.000 0.842 153 D CB -0.192 40.684 40.800 0.127 0.000 0.957 153 D HN 0.354 nan 8.370 nan 0.000 0.484 154 Y N 1.623 121.945 120.300 0.037 0.000 2.145 154 Y HA -0.155 4.394 4.550 -0.001 0.000 0.286 154 Y C 2.207 178.113 175.900 0.010 0.000 1.145 154 Y CA 1.792 59.901 58.100 0.015 0.000 1.148 154 Y CB -0.479 37.987 38.460 0.010 0.000 0.981 154 Y HN -0.057 nan 8.280 nan 0.000 0.507 155 A N -0.358 122.442 122.820 -0.035 0.000 1.865 155 A HA -0.239 4.080 4.320 -0.001 0.000 0.217 155 A C 2.283 179.782 177.584 -0.141 0.000 1.191 155 A CA 2.529 54.496 52.037 -0.117 0.000 0.623 155 A CB -1.570 17.453 19.000 0.039 0.000 0.826 155 A HN 0.534 nan 8.150 nan 0.000 0.444 156 T N 0.232 114.756 114.554 -0.051 0.000 2.597 156 T HA -0.245 4.105 4.350 -0.001 0.000 0.267 156 T C 2.364 177.000 174.700 -0.106 0.000 1.053 156 T CA 2.906 64.982 62.100 -0.040 0.000 1.165 156 T CB -0.557 68.322 68.868 0.019 0.000 0.863 156 T HN 0.863 nan 8.240 nan 0.000 0.427 157 S N 1.878 117.498 115.700 -0.132 0.000 2.387 157 S HA -0.164 4.305 4.470 -0.001 0.000 0.230 157 S C 2.074 176.532 174.600 -0.238 0.000 1.035 157 S CA 1.717 59.826 58.200 -0.152 0.000 1.014 157 S CB -0.925 62.204 63.200 -0.119 0.000 0.836 157 S HN 0.759 nan 8.310 nan 0.000 0.466 158 I N -2.744 117.597 120.570 -0.381 0.000 3.578 158 I HA 0.498 4.667 4.170 -0.001 0.000 0.295 158 I C 1.488 177.314 176.117 -0.485 0.000 1.280 158 I CA 0.435 61.458 61.300 -0.462 0.000 1.347 158 I CB -0.333 37.301 38.000 -0.610 0.000 1.051 158 I HN 0.468 nan 8.210 nan 0.000 0.460 159 G N 1.580 110.235 108.800 -0.242 0.000 2.175 159 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.182 159 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.182 159 G C -0.030 174.951 174.900 0.136 0.000 1.003 159 G CA -0.252 44.820 45.100 -0.046 0.000 0.666 159 G HN 0.301 nan 8.290 nan 0.000 0.506 160 L N 1.579 122.848 121.223 0.076 0.000 2.367 160 L HA 0.274 4.613 4.340 -0.001 0.000 0.275 160 L C 0.887 177.784 176.870 0.045 0.000 1.129 160 L CA -0.584 54.311 54.840 0.092 0.000 0.839 160 L CB 0.756 42.855 42.059 0.068 0.000 1.133 160 L HN 0.268 nan 8.230 nan 0.000 0.453 161 N N 2.773 121.498 118.700 0.042 0.000 2.497 161 N HA 0.200 4.939 4.740 -0.001 0.000 0.271 161 N C -1.267 174.255 175.510 0.021 0.000 1.142 161 N CA -0.237 52.829 53.050 0.027 0.000 0.965 161 N CB 1.260 39.758 38.487 0.018 0.000 1.077 161 N HN 0.245 nan 8.380 nan 0.000 0.462 162 V N 3.894 123.821 119.914 0.022 0.000 2.487 162 V HA 0.372 4.491 4.120 -0.001 0.000 0.298 162 V C -0.314 175.771 176.094 -0.014 0.000 1.028 162 V CA -0.754 61.553 62.300 0.011 0.000 0.860 162 V CB 1.758 33.600 31.823 0.033 0.000 0.991 162 V HN 0.605 nan 8.190 nan 0.000 0.427 163 K N 2.978 123.352 120.400 -0.044 0.000 2.259 163 K HA 0.817 5.136 4.320 -0.001 0.000 0.249 163 K C -1.265 175.241 176.600 -0.157 0.000 0.942 163 K CA -0.738 55.497 56.287 -0.086 0.000 0.816 163 K CB 2.645 35.118 32.500 -0.046 0.000 1.155 163 K HN 0.422 nan 8.250 nan 0.000 0.428 164 V N 1.991 121.736 119.914 -0.281 0.000 2.581 164 V HA 0.306 4.425 4.120 -0.001 0.000 0.303 164 V C -0.617 175.308 176.094 -0.282 0.000 1.041 164 V CA -0.936 61.155 62.300 -0.347 0.000 0.907 164 V CB 1.666 33.069 31.823 -0.701 0.000 0.994 164 V HN 0.760 nan 8.190 nan 0.000 0.442 165 N N 2.056 120.644 118.700 -0.187 0.000 2.342 165 N HA 0.698 5.437 4.740 -0.001 0.000 0.293 165 N C -1.405 174.048 175.510 -0.095 0.000 1.026 165 N CA -0.539 52.430 53.050 -0.134 0.000 0.857 165 N CB 2.375 40.834 38.487 -0.046 0.000 1.256 165 N HN 0.426 nan 8.380 nan 0.000 0.484 166 V N 2.283 122.135 119.914 -0.104 0.000 2.443 166 V HA 0.294 4.414 4.120 -0.001 0.000 0.293 166 V C -0.199 175.954 176.094 0.099 0.000 1.021 166 V CA -0.855 61.452 62.300 0.012 0.000 0.848 166 V CB 1.660 33.488 31.823 0.008 0.000 0.998 166 V HN 0.345 nan 8.190 nan 0.000 0.424 167 V N 6.446 126.433 119.914 0.121 0.000 2.385 167 V HA 0.404 4.524 4.120 -0.001 0.000 0.269 167 V C 0.028 176.149 176.094 0.045 0.000 1.043 167 V CA -0.134 62.219 62.300 0.088 0.000 0.906 167 V CB 1.267 33.110 31.823 0.034 0.000 0.995 167 V HN 0.689 nan 8.190 nan 0.000 0.467 168 I N 5.128 125.732 120.570 0.057 0.000 2.336 168 I HA 0.340 4.510 4.170 -0.001 0.000 0.292 168 I C 0.130 176.187 176.117 -0.100 0.000 0.991 168 I CA 0.048 61.349 61.300 0.002 0.000 1.227 168 I CB 1.421 39.450 38.000 0.048 0.000 1.366 168 I HN 0.635 nan 8.210 nan 0.000 0.466 169 Q N 6.286 125.947 119.800 -0.231 0.000 2.325 169 Q HA 0.331 4.671 4.340 -0.001 0.000 0.262 169 Q C -0.553 175.347 176.000 -0.168 0.000 0.968 169 Q CA -0.874 54.708 55.803 -0.368 0.000 0.877 169 Q CB 1.771 30.128 28.738 -0.636 0.000 1.253 169 Q HN 0.352 nan 8.270 nan 0.000 0.448 170 K N 0.916 121.265 120.400 -0.086 0.000 2.511 170 K HA 0.043 4.363 4.320 -0.001 0.000 0.280 170 K C 0.799 177.369 176.600 -0.051 0.000 1.008 170 K CA 1.415 57.677 56.287 -0.040 0.000 1.050 170 K CB -0.028 32.476 32.500 0.006 0.000 0.889 170 K HN 0.896 nan 8.250 nan 0.000 0.484 171 G N 3.274 112.051 108.800 -0.039 0.000 2.195 171 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.246 171 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.246 171 G C 0.604 175.481 174.900 -0.037 0.000 0.984 171 G CA 0.340 45.422 45.100 -0.031 0.000 0.633 171 G HN 0.626 nan 8.290 nan 0.000 0.525 172 I N -0.124 120.413 120.570 -0.054 0.000 3.739 172 I HA 0.186 4.355 4.170 -0.001 0.000 0.272 172 I C 1.549 177.651 176.117 -0.026 0.000 1.167 172 I CA 0.944 62.216 61.300 -0.046 0.000 1.386 172 I CB 0.191 38.145 38.000 -0.076 0.000 1.490 172 I HN 0.222 nan 8.210 nan 0.000 0.452 173 N N -0.858 117.823 118.700 -0.032 0.000 2.184 173 N HA 0.048 4.788 4.740 -0.001 0.000 0.234 173 N C 0.344 175.843 175.510 -0.017 0.000 1.282 173 N CA -0.107 52.940 53.050 -0.004 0.000 0.877 173 N CB -0.212 38.294 38.487 0.033 0.000 1.184 173 N HN 0.010 nan 8.380 nan 0.000 0.510 174 D N 1.871 122.248 120.400 -0.039 0.000 2.370 174 D HA -0.280 4.359 4.640 -0.001 0.000 0.190 174 D C 0.788 177.048 176.300 -0.065 0.000 1.019 174 D CA 2.569 56.536 54.000 -0.055 0.000 0.869 174 D CB -0.233 40.541 40.800 -0.044 0.000 0.944 174 D HN 0.604 nan 8.370 nan 0.000 0.456 175 D N -0.343 120.030 120.400 -0.044 0.000 2.378 175 D HA -0.100 4.539 4.640 -0.001 0.000 0.227 175 D C 1.254 177.530 176.300 -0.039 0.000 1.012 175 D CA 0.382 54.355 54.000 -0.046 0.000 0.905 175 D CB -0.242 40.540 40.800 -0.030 0.000 0.895 175 D HN 0.224 nan 8.370 nan 0.000 0.532 176 Q N -0.065 119.723 119.800 -0.020 0.000 2.398 176 Q HA 0.181 4.520 4.340 -0.001 0.000 0.204 176 Q C 2.263 178.279 176.000 0.026 0.000 0.932 176 Q CA 0.026 55.842 55.803 0.022 0.000 0.916 176 Q CB 0.193 28.973 28.738 0.069 0.000 1.024 176 Q HN 0.433 nan 8.270 nan 0.000 0.504 177 I N 0.348 120.857 120.570 -0.102 0.000 2.118 177 I HA -0.320 3.849 4.170 -0.001 0.000 0.241 177 I C 1.737 177.758 176.117 -0.159 0.000 1.070 177 I CA 1.248 62.353 61.300 -0.326 0.000 1.327 177 I CB -0.264 37.383 38.000 -0.588 0.000 1.034 177 I HN 0.108 nan 8.210 nan 0.000 0.405 178 I N 0.082 120.576 120.570 -0.125 0.000 2.286 178 I HA -0.109 4.060 4.170 -0.001 0.000 0.245 178 I C -0.532 175.617 176.117 0.054 0.000 1.104 178 I CA 1.502 62.773 61.300 -0.049 0.000 1.397 178 I CB -1.720 36.098 38.000 -0.303 0.000 1.072 178 I HN 0.106 nan 8.210 nan 0.000 0.417 179 P HA -0.163 nan 4.420 nan 0.000 0.216 179 P C 2.010 179.385 177.300 0.126 0.000 1.150 179 P CA 1.752 64.885 63.100 0.055 0.000 0.843 179 P CB -0.063 31.646 31.700 0.015 0.000 0.787 180 M N -2.085 117.623 119.600 0.180 0.000 2.193 180 M HA -0.041 4.438 4.480 -0.001 0.000 0.265 180 M C 2.153 178.684 176.300 0.384 0.000 1.071 180 M CA 1.300 56.790 55.300 0.318 0.000 1.140 180 M CB -0.733 32.108 32.600 0.402 0.000 1.369 180 M HN -0.108 nan 8.290 nan 0.000 0.423 181 L N 0.133 121.523 121.223 0.279 0.000 1.990 181 L HA -0.270 4.069 4.340 -0.001 0.000 0.213 181 L C 2.523 179.428 176.870 0.059 0.000 1.072 181 L CA 1.543 56.421 54.840 0.064 0.000 0.755 181 L CB -0.600 41.259 42.059 -0.334 0.000 0.889 181 L HN 0.290 nan 8.230 nan 0.000 0.432 182 E N -0.345 119.969 120.200 0.190 0.000 2.038 182 E HA -0.307 4.042 4.350 -0.001 0.000 0.195 182 E C 2.062 178.711 176.600 0.081 0.000 1.000 182 E CA 1.822 58.348 56.400 0.210 0.000 0.803 182 E CB -0.506 29.335 29.700 0.236 0.000 0.750 182 E HN 0.445 nan 8.360 nan 0.000 0.448 183 Y N -0.524 119.737 120.300 -0.065 0.000 2.145 183 Y HA -0.173 4.376 4.550 -0.001 0.000 0.286 183 Y C 1.759 177.488 175.900 -0.284 0.000 1.145 183 Y CA 2.051 60.006 58.100 -0.241 0.000 1.148 183 Y CB -0.353 37.837 38.460 -0.450 0.000 0.981 183 Y HN 0.100 nan 8.280 nan 0.000 0.507 184 F N 0.340 120.383 119.950 0.154 0.000 2.558 184 F HA 0.009 4.536 4.527 -0.001 0.000 0.298 184 F C 2.389 178.181 175.800 -0.013 0.000 1.119 184 F CA 0.938 58.983 58.000 0.074 0.000 1.451 184 F CB -0.209 38.876 39.000 0.141 0.000 1.091 184 F HN -0.024 nan 8.300 nan 0.000 0.563 185 K N 0.820 121.262 120.400 0.071 0.000 2.001 185 K HA -0.202 4.117 4.320 -0.001 0.000 0.208 185 K C 1.724 178.252 176.600 -0.120 0.000 1.048 185 K CA 1.919 58.167 56.287 -0.066 0.000 0.932 185 K CB -0.391 31.937 32.500 -0.288 0.000 0.715 185 K HN 0.046 nan 8.250 nan 0.000 0.437 186 D N 0.922 121.246 120.400 -0.126 0.000 2.204 186 D HA -0.194 4.445 4.640 -0.001 0.000 0.189 186 D C 1.439 177.707 176.300 -0.054 0.000 1.006 186 D CA 1.582 55.506 54.000 -0.127 0.000 0.855 186 D CB 0.069 40.716 40.800 -0.255 0.000 0.946 186 D HN 0.086 nan 8.370 nan 0.000 0.448 187 K N -0.049 120.275 120.400 -0.126 0.000 2.525 187 K HA -0.029 4.290 4.320 -0.001 0.000 0.192 187 K C -0.111 176.603 176.600 0.190 0.000 1.029 187 K CA 0.096 56.374 56.287 -0.015 0.000 1.029 187 K CB -0.386 32.064 32.500 -0.085 0.000 0.814 187 K HN 0.506 nan 8.250 nan 0.000 0.503 188 H N -0.274 118.820 119.070 0.040 0.000 2.672 188 H HA -0.186 4.369 4.556 -0.001 0.000 0.325 188 H C -0.509 174.878 175.328 0.098 0.000 1.158 188 H CA 0.538 56.627 56.048 0.068 0.000 1.134 188 H CB -1.517 28.268 29.762 0.038 0.000 1.553 188 H HN 0.172 nan 8.280 nan 0.000 0.419 189 I N 1.046 121.745 120.570 0.214 0.000 2.582 189 I HA 0.118 4.287 4.170 -0.001 0.000 0.292 189 I C 0.465 176.653 176.117 0.117 0.000 1.066 189 I CA -0.538 60.868 61.300 0.177 0.000 1.053 189 I CB 2.461 40.614 38.000 0.255 0.000 1.241 189 I HN 0.208 nan 8.210 nan 0.000 0.421 190 E N 7.196 127.429 120.200 0.054 0.000 2.259 190 E HA 0.416 4.766 4.350 -0.001 0.000 0.281 190 E C -1.434 175.131 176.600 -0.059 0.000 1.037 190 E CA -0.299 56.135 56.400 0.055 0.000 0.854 190 E CB 1.480 31.221 29.700 0.069 0.000 1.051 190 E HN 0.537 nan 8.360 nan 0.000 0.409 191 I N 3.620 124.146 120.570 -0.073 0.000 2.740 191 I HA 0.513 4.682 4.170 -0.001 0.000 0.303 191 I C -1.210 174.739 176.117 -0.280 0.000 1.044 191 I CA -1.080 60.039 61.300 -0.302 0.000 1.064 191 I CB 1.357 39.096 38.000 -0.434 0.000 1.249 191 I HN 0.595 nan 8.210 nan 0.000 0.433 192 R N 5.557 125.791 120.500 -0.443 0.000 2.538 192 R HA 0.448 4.787 4.340 -0.001 0.000 0.292 192 R C -1.803 174.226 176.300 -0.452 0.000 1.008 192 R CA -0.315 55.585 56.100 -0.335 0.000 0.896 192 R CB 1.543 31.744 30.300 -0.166 0.000 1.187 192 R HN 0.341 nan 8.270 nan 0.000 0.440 193 F N 3.352 123.312 119.950 0.018 0.000 2.385 193 F HA 0.485 5.011 4.527 -0.001 0.000 0.360 193 F C 0.326 176.136 175.800 0.017 0.000 1.122 193 F CA -0.659 57.348 58.000 0.011 0.000 1.090 193 F CB 0.918 39.918 39.000 0.001 0.000 1.150 193 F HN 0.203 nan 8.300 nan 0.000 0.472 194 I N 2.938 123.609 120.570 0.169 0.000 2.392 194 I HA 0.206 4.375 4.170 -0.001 0.000 0.295 194 I C 0.037 176.229 176.117 0.124 0.000 0.985 194 I CA -0.709 60.666 61.300 0.125 0.000 1.221 194 I CB 1.376 39.437 38.000 0.102 0.000 1.366 194 I HN 0.559 nan 8.210 nan 0.000 0.467 195 E N 4.423 124.681 120.200 0.095 0.000 2.360 195 E HA 0.065 4.415 4.350 -0.001 0.000 0.269 195 E C -0.803 175.838 176.600 0.069 0.000 1.022 195 E CA -0.309 56.130 56.400 0.064 0.000 0.887 195 E CB 0.821 30.519 29.700 -0.003 0.000 0.990 195 E HN 0.266 nan 8.360 nan 0.000 0.426 196 F N 3.484 123.378 119.950 -0.094 0.000 2.504 196 F HA 0.107 4.633 4.527 -0.001 0.000 0.369 196 F C -0.068 175.646 175.800 -0.144 0.000 1.082 196 F CA -0.073 57.854 58.000 -0.123 0.000 1.216 196 F CB 0.288 39.214 39.000 -0.123 0.000 1.108 196 F HN 0.335 nan 8.300 nan 0.000 0.554 197 M N 5.873 125.139 119.600 -0.556 0.000 2.080 197 M HA 0.208 4.688 4.480 -0.001 0.000 0.350 197 M C -1.182 174.784 176.300 -0.556 0.000 1.173 197 M CA -0.184 54.840 55.300 -0.460 0.000 1.052 197 M CB 0.884 33.431 32.600 -0.088 0.000 1.577 197 M HN 0.524 nan 8.290 nan 0.000 0.455 198 D N 2.997 123.241 120.400 -0.260 0.000 2.763 198 D HA 0.351 4.991 4.640 -0.001 0.000 0.235 198 D C -1.564 174.779 176.300 0.072 0.000 1.334 198 D CA -0.330 53.566 54.000 -0.172 0.000 0.950 198 D CB 1.771 42.433 40.800 -0.230 0.000 1.433 198 D HN 0.253 nan 8.370 nan 0.000 0.580 199 V N 3.977 123.918 119.914 0.044 0.000 2.385 199 V HA 0.659 4.779 4.120 -0.001 0.000 0.269 199 V C 1.516 177.584 176.094 -0.043 0.000 1.043 199 V CA -0.124 62.141 62.300 -0.058 0.000 0.906 199 V CB 0.970 32.713 31.823 -0.134 0.000 0.995 199 V HN 0.639 nan 8.190 nan 0.000 0.467 200 G N 3.132 111.897 108.800 -0.058 0.000 2.525 200 G HA2 -0.009 3.951 3.960 -0.001 0.000 0.276 200 G HA3 -0.009 3.951 3.960 -0.001 0.000 0.276 200 G C 0.704 175.579 174.900 -0.041 0.000 1.388 200 G CA -0.207 44.875 45.100 -0.030 0.000 1.050 200 G HN 0.708 nan 8.290 nan 0.000 0.520 201 N N -0.512 118.174 118.700 -0.024 0.000 2.521 201 N HA -0.012 4.727 4.740 -0.001 0.000 0.188 201 N C 1.148 176.634 175.510 -0.041 0.000 1.146 201 N CA 1.139 54.174 53.050 -0.024 0.000 0.893 201 N CB 0.152 38.634 38.487 -0.008 0.000 0.975 201 N HN 0.483 nan 8.380 nan 0.000 0.451 202 D N -1.712 118.651 120.400 -0.061 0.000 2.338 202 D HA -0.028 4.612 4.640 -0.001 0.000 0.208 202 D C -0.424 175.819 176.300 -0.094 0.000 0.997 202 D CA 0.335 54.295 54.000 -0.066 0.000 0.880 202 D CB -0.424 40.345 40.800 -0.052 0.000 0.980 202 D HN 0.431 nan 8.370 nan 0.000 0.509 203 N N 0.023 118.639 118.700 -0.140 0.000 2.696 203 N HA 0.515 5.254 4.740 -0.001 0.000 0.246 203 N C -0.005 175.326 175.510 -0.298 0.000 1.057 203 N CA -0.841 52.102 53.050 -0.179 0.000 0.867 203 N CB 1.929 40.321 38.487 -0.160 0.000 1.141 203 N HN 0.097 nan 8.380 nan 0.000 0.517 204 G N 0.568 109.199 108.800 -0.282 0.000 2.857 204 G HA2 0.383 4.342 3.960 -0.001 0.000 0.217 204 G HA3 0.383 4.342 3.960 -0.001 0.000 0.217 204 G C -1.084 173.571 174.900 -0.407 0.000 1.357 204 G CA -1.159 43.689 45.100 -0.420 0.000 1.033 204 G HN 0.437 nan 8.290 nan 0.000 0.571 205 W N 0.156 121.255 121.300 -0.336 0.000 2.238 205 W HA 0.325 4.985 4.660 -0.001 0.000 0.321 205 W C 0.009 176.141 176.519 -0.644 0.000 1.293 205 W CA -0.457 56.546 57.345 -0.569 0.000 1.204 205 W CB 0.999 29.934 29.460 -0.876 0.000 1.167 205 W HN 0.218 nan 8.180 nan 0.000 0.553 206 D N 3.579 123.870 120.400 -0.181 0.000 2.411 206 D HA 0.090 4.729 4.640 -0.001 0.000 0.225 206 D C -0.008 176.186 176.300 -0.177 0.000 1.156 206 D CA -0.237 53.681 54.000 -0.137 0.000 0.874 206 D CB 0.282 41.077 40.800 -0.008 0.000 1.034 206 D HN 0.299 nan 8.370 nan 0.000 0.502 207 F N 1.339 121.356 119.950 0.111 0.000 2.797 207 F HA -0.075 4.452 4.527 -0.001 0.000 0.302 207 F C 2.649 178.490 175.800 0.068 0.000 1.130 207 F CA -0.100 57.945 58.000 0.074 0.000 1.387 207 F CB 0.199 39.231 39.000 0.054 0.000 1.107 207 F HN 0.349 nan 8.300 nan 0.000 0.577 208 S N 1.674 117.496 115.700 0.204 0.000 2.423 208 S HA -0.245 4.224 4.470 -0.001 0.000 0.238 208 S C 0.696 175.376 174.600 0.133 0.000 1.028 208 S CA 1.453 59.742 58.200 0.147 0.000 1.000 208 S CB -0.579 62.687 63.200 0.110 0.000 0.797 208 S HN 0.522 nan 8.310 nan 0.000 0.487 209 K N -0.508 119.988 120.400 0.159 0.000 2.792 209 K HA 0.485 4.804 4.320 -0.001 0.000 0.264 209 K C -0.755 175.950 176.600 0.176 0.000 1.373 209 K CA -0.203 56.163 56.287 0.130 0.000 0.940 209 K CB 0.043 32.588 32.500 0.075 0.000 1.377 209 K HN 0.548 nan 8.250 nan 0.000 0.527 210 V N -0.119 119.909 119.914 0.190 0.000 4.436 210 V HA -0.153 3.966 4.120 -0.001 0.000 0.401 210 V C -0.340 175.820 176.094 0.111 0.000 0.653 210 V CA 0.365 62.765 62.300 0.168 0.000 1.676 210 V CB -1.786 30.183 31.823 0.243 0.000 2.052 210 V HN 0.498 nan 8.190 nan 0.000 0.484 211 V N 4.131 124.085 119.914 0.066 0.000 2.333 211 V HA 0.595 4.714 4.120 -0.001 0.000 0.274 211 V C 1.036 177.149 176.094 0.031 0.000 1.028 211 V CA 0.286 62.602 62.300 0.028 0.000 0.851 211 V CB 1.698 33.516 31.823 -0.008 0.000 1.000 211 V HN 1.002 nan 8.190 nan 0.000 0.456 212 T N 1.186 115.753 114.554 0.021 0.000 2.898 212 T HA 0.178 4.527 4.350 -0.001 0.000 0.301 212 T C 1.236 175.939 174.700 0.004 0.000 1.049 212 T CA -0.375 61.733 62.100 0.013 0.000 1.095 212 T CB 1.072 69.931 68.868 -0.016 0.000 0.976 212 T HN 0.681 nan 8.240 nan 0.000 0.539 213 K N 1.253 121.665 120.400 0.020 0.000 2.117 213 K HA -0.314 4.005 4.320 -0.001 0.000 0.215 213 K C 1.373 177.974 176.600 0.002 0.000 1.053 213 K CA 2.613 58.916 56.287 0.027 0.000 0.935 213 K CB -0.462 32.071 32.500 0.056 0.000 0.719 213 K HN 0.762 nan 8.250 nan 0.000 0.460 214 D N 0.082 120.480 120.400 -0.003 0.000 2.097 214 D HA -0.140 4.499 4.640 -0.001 0.000 0.197 214 D C 1.876 178.160 176.300 -0.026 0.000 0.984 214 D CA 1.352 55.346 54.000 -0.011 0.000 0.826 214 D CB -0.133 40.658 40.800 -0.015 0.000 0.973 214 D HN 0.501 nan 8.370 nan 0.000 0.460 215 E N 0.679 120.860 120.200 -0.031 0.000 2.047 215 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 215 E C 2.334 178.903 176.600 -0.052 0.000 0.987 215 E CA 0.634 57.012 56.400 -0.036 0.000 0.799 215 E CB -0.082 29.598 29.700 -0.033 0.000 0.752 215 E HN 0.208 nan 8.360 nan 0.000 0.449 216 M N 0.344 119.906 119.600 -0.064 0.000 2.082 216 M HA -0.206 4.273 4.480 -0.001 0.000 0.258 216 M C 2.401 178.629 176.300 -0.119 0.000 1.069 216 M CA 1.150 56.383 55.300 -0.112 0.000 1.102 216 M CB -0.305 32.226 32.600 -0.115 0.000 1.336 216 M HN 0.148 nan 8.290 nan 0.000 0.404 217 L N 0.203 121.367 121.223 -0.099 0.000 2.013 217 L HA -0.214 4.125 4.340 -0.001 0.000 0.212 217 L C 2.422 179.254 176.870 -0.062 0.000 1.073 217 L CA 2.034 56.806 54.840 -0.114 0.000 0.753 217 L CB -1.005 40.986 42.059 -0.113 0.000 0.890 217 L HN 0.269 nan 8.230 nan 0.000 0.432 218 T N -0.822 113.707 114.554 -0.042 0.000 2.720 218 T HA -0.266 4.083 4.350 -0.001 0.000 0.268 218 T C 1.887 176.581 174.700 -0.010 0.000 1.037 218 T CA 2.096 64.183 62.100 -0.021 0.000 1.144 218 T CB -0.207 68.649 68.868 -0.020 0.000 0.864 218 T HN 0.280 nan 8.240 nan 0.000 0.444 219 M N 0.165 119.752 119.600 -0.021 0.000 2.067 219 M HA -0.014 4.465 4.480 -0.001 0.000 0.260 219 M C 2.269 178.605 176.300 0.060 0.000 1.069 219 M CA 1.698 57.003 55.300 0.009 0.000 1.117 219 M CB -0.568 32.007 32.600 -0.041 0.000 1.334 219 M HN 0.184 nan 8.290 nan 0.000 0.407 220 I N 0.098 120.672 120.570 0.006 0.000 2.113 220 I HA -0.332 3.838 4.170 -0.001 0.000 0.242 220 I C 2.311 178.542 176.117 0.191 0.000 1.064 220 I CA 1.556 62.900 61.300 0.074 0.000 1.320 220 I CB -0.591 37.367 38.000 -0.071 0.000 1.028 220 I HN 0.373 nan 8.210 nan 0.000 0.406 221 E N 0.372 120.633 120.200 0.101 0.000 2.333 221 E HA -0.227 4.123 4.350 -0.001 0.000 0.198 221 E C 2.079 178.723 176.600 0.074 0.000 1.007 221 E CA 0.819 57.282 56.400 0.105 0.000 0.845 221 E CB -0.094 29.639 29.700 0.054 0.000 0.766 221 E HN 0.661 nan 8.360 nan 0.000 0.507 222 Q N -0.501 119.325 119.800 0.044 0.000 2.230 222 Q HA -0.079 4.260 4.340 -0.001 0.000 0.202 222 Q C 1.658 177.544 176.000 -0.189 0.000 0.963 222 Q CA 0.769 56.533 55.803 -0.065 0.000 0.866 222 Q CB 0.104 28.788 28.738 -0.090 0.000 0.931 222 Q HN 0.480 nan 8.270 nan 0.000 0.452 223 H N -1.617 117.402 119.070 -0.084 0.000 2.604 223 H HA 0.181 4.736 4.556 -0.001 0.000 0.273 223 H C -0.094 174.939 175.328 -0.491 0.000 0.971 223 H CA 0.395 56.250 56.048 -0.321 0.000 1.249 223 H CB 0.712 30.207 29.762 -0.444 0.000 1.449 223 H HN 0.033 nan 8.280 nan 0.000 0.512 224 F N 0.723 120.760 119.950 0.144 0.000 2.577 224 F HA 0.334 4.860 4.527 -0.001 0.000 0.318 224 F C -0.036 175.849 175.800 0.142 0.000 1.065 224 F CA -0.960 57.137 58.000 0.162 0.000 0.929 224 F CB 2.210 41.363 39.000 0.255 0.000 1.237 224 F HN -0.239 nan 8.300 nan 0.000 0.468 225 E N 1.838 122.243 120.200 0.342 0.000 2.151 225 E HA 0.650 4.999 4.350 -0.001 0.000 0.275 225 E C -1.378 175.371 176.600 0.248 0.000 0.936 225 E CA -0.454 56.083 56.400 0.229 0.000 0.777 225 E CB 1.691 31.480 29.700 0.149 0.000 1.108 225 E HN 0.369 nan 8.360 nan 0.000 0.401 226 I N 2.903 123.591 120.570 0.197 0.000 2.686 226 I HA 0.236 4.406 4.170 -0.001 0.000 0.295 226 I C -1.250 174.956 176.117 0.148 0.000 1.114 226 I CA -0.507 60.906 61.300 0.189 0.000 1.038 226 I CB 2.056 40.184 38.000 0.215 0.000 1.238 226 I HN 0.392 nan 8.210 nan 0.000 0.420 227 D N 7.145 127.617 120.400 0.120 0.000 2.498 227 D HA 0.398 5.037 4.640 -0.001 0.000 0.247 227 D C -2.622 173.713 176.300 0.057 0.000 1.070 227 D CA -1.238 52.813 54.000 0.085 0.000 0.842 227 D CB 1.972 42.798 40.800 0.044 0.000 1.361 227 D HN 0.132 nan 8.370 nan 0.000 0.484 228 P HA 0.072 nan 4.420 nan 0.000 0.270 228 P C -0.409 176.758 177.300 -0.222 0.000 1.223 228 P CA -0.356 62.608 63.100 -0.226 0.000 0.785 228 P CB 0.959 32.542 31.700 -0.194 0.000 0.923 229 V N 1.927 121.648 119.914 -0.322 0.000 2.444 229 V HA 0.156 4.275 4.120 -0.001 0.000 0.294 229 V C 0.516 176.498 176.094 -0.186 0.000 1.022 229 V CA -0.667 61.513 62.300 -0.200 0.000 0.850 229 V CB 1.213 32.932 31.823 -0.174 0.000 0.992 229 V HN 0.492 nan 8.190 nan 0.000 0.426 230 E N 5.186 125.305 120.200 -0.135 0.000 2.415 230 E HA 0.124 4.474 4.350 -0.001 0.000 0.263 230 E C -2.236 174.292 176.600 -0.120 0.000 0.995 230 E CA -1.294 55.039 56.400 -0.113 0.000 0.915 230 E CB 0.403 30.059 29.700 -0.074 0.000 0.951 230 E HN 0.443 nan 8.360 nan 0.000 0.449 231 P HA -0.086 nan 4.420 nan 0.000 0.261 231 P C 0.195 177.409 177.300 -0.144 0.000 1.173 231 P CA 0.467 63.465 63.100 -0.170 0.000 0.760 231 P CB 0.517 32.112 31.700 -0.176 0.000 0.783 232 K N 2.404 122.686 120.400 -0.198 0.000 2.025 232 K HA -0.092 4.227 4.320 -0.001 0.000 0.207 232 K C 0.792 177.421 176.600 0.048 0.000 1.049 232 K CA 1.499 57.738 56.287 -0.080 0.000 0.933 232 K CB -0.225 32.242 32.500 -0.055 0.000 0.714 232 K HN 0.614 nan 8.250 nan 0.000 0.438 233 Y N -4.398 115.901 120.300 -0.000 0.000 2.857 233 Y HA 0.297 4.847 4.550 -0.001 0.000 0.318 233 Y C 0.834 176.785 175.900 0.084 0.000 1.313 233 Y CA -1.459 56.670 58.100 0.049 0.000 1.117 233 Y CB -0.068 38.415 38.460 0.039 0.000 1.344 233 Y HN -0.195 nan 8.280 nan 0.000 0.525 234 F N 1.300 121.398 119.950 0.247 0.000 2.094 234 F HA 0.282 4.808 4.527 -0.001 0.000 0.291 234 F C 1.903 177.754 175.800 0.085 0.000 1.109 234 F CA 1.782 59.849 58.000 0.113 0.000 1.221 234 F CB -0.575 38.493 39.000 0.112 0.000 1.014 234 F HN 0.721 nan 8.300 nan 0.000 0.473 235 G N 1.083 109.862 108.800 -0.036 0.000 3.424 235 G HA2 0.014 3.973 3.960 -0.001 0.000 0.263 235 G HA3 0.014 3.973 3.960 -0.001 0.000 0.263 235 G C -0.026 174.771 174.900 -0.172 0.000 1.310 235 G CA -0.309 44.658 45.100 -0.222 0.000 1.089 235 G HN 0.393 nan 8.290 nan 0.000 0.534 236 E N 0.512 120.473 120.200 -0.400 0.000 2.290 236 E HA 0.209 4.558 4.350 -0.001 0.000 0.277 236 E C 1.676 178.067 176.600 -0.348 0.000 1.035 236 E CA -0.441 55.642 56.400 -0.529 0.000 0.873 236 E CB 1.207 30.348 29.700 -0.932 0.000 1.029 236 E HN 0.065 nan 8.360 nan 0.000 0.419 237 V N 2.938 122.666 119.914 -0.309 0.000 2.244 237 V HA 0.013 4.132 4.120 -0.001 0.000 0.244 237 V C 0.948 176.789 176.094 -0.423 0.000 1.042 237 V CA 1.154 63.148 62.300 -0.509 0.000 1.006 237 V CB -0.892 30.529 31.823 -0.670 0.000 0.641 237 V HN 0.617 nan 8.190 nan 0.000 0.446 238 A N 1.753 124.373 122.820 -0.332 0.000 2.366 238 A HA 0.480 4.799 4.320 -0.001 0.000 0.272 238 A C 0.209 177.517 177.584 -0.460 0.000 1.135 238 A CA -0.576 51.209 52.037 -0.421 0.000 0.804 238 A CB 0.067 18.711 19.000 -0.592 0.000 1.064 238 A HN 0.496 nan 8.150 nan 0.000 0.499 239 K N 2.527 122.711 120.400 -0.359 0.000 2.349 239 K HA 0.252 4.571 4.320 -0.001 0.000 0.288 239 K C -1.132 175.154 176.600 -0.523 0.000 1.058 239 K CA 0.475 56.564 56.287 -0.331 0.000 0.953 239 K CB 0.064 32.479 32.500 -0.141 0.000 0.997 239 K HN 0.603 nan 8.250 nan 0.000 0.477 240 Y N 1.842 121.881 120.300 -0.434 0.000 2.419 240 Y HA 0.358 4.907 4.550 -0.001 0.000 0.328 240 Y C -0.224 175.199 175.900 -0.794 0.000 1.162 240 Y CA -0.439 57.396 58.100 -0.442 0.000 1.174 240 Y CB 1.277 39.541 38.460 -0.327 0.000 1.228 240 Y HN 0.395 nan 8.280 nan 0.000 0.473 241 Y N 0.265 120.267 120.300 -0.496 0.000 2.553 241 Y HA 0.578 5.128 4.550 -0.001 0.000 0.347 241 Y C -0.335 175.207 175.900 -0.597 0.000 1.019 241 Y CA -1.509 56.239 58.100 -0.587 0.000 1.032 241 Y CB 1.795 39.785 38.460 -0.783 0.000 1.284 241 Y HN 0.346 nan 8.280 nan 0.000 0.466 242 R N 0.979 121.380 120.500 -0.166 0.000 2.589 242 R HA 0.382 4.721 4.340 -0.001 0.000 0.293 242 R C -1.192 175.104 176.300 -0.007 0.000 0.963 242 R CA -0.933 55.117 56.100 -0.084 0.000 0.905 242 R CB 1.048 31.334 30.300 -0.023 0.000 1.144 242 R HN 0.729 nan 8.270 nan 0.000 0.459 243 H N 2.619 121.771 119.070 0.136 0.000 2.690 243 H HA 0.051 4.607 4.556 -0.001 0.000 0.314 243 H C -0.172 175.219 175.328 0.104 0.000 1.069 243 H CA 0.150 56.291 56.048 0.154 0.000 1.436 243 H CB 1.115 30.951 29.762 0.123 0.000 1.462 243 H HN 0.182 nan 8.280 nan 0.000 0.511 244 K N 3.729 124.266 120.400 0.228 0.000 2.292 244 K HA 0.031 4.350 4.320 -0.001 0.000 0.290 244 K C -0.401 176.281 176.600 0.138 0.000 1.083 244 K CA 0.167 56.542 56.287 0.148 0.000 0.918 244 K CB 0.343 32.913 32.500 0.117 0.000 1.089 244 K HN 0.692 nan 8.250 nan 0.000 0.473 245 D N 1.871 122.336 120.400 0.108 0.000 2.293 245 D HA -0.023 4.617 4.640 -0.001 0.000 0.087 245 D C 0.490 176.828 176.300 0.064 0.000 1.480 245 D CA -0.159 53.888 54.000 0.078 0.000 1.256 245 D CB 0.311 41.150 40.800 0.065 0.000 2.592 245 D HN 0.662 nan 8.370 nan 0.000 0.209 246 N N -0.535 118.205 118.700 0.066 0.000 2.373 246 N HA -0.217 4.523 4.740 -0.001 0.000 0.219 246 N C 0.791 176.330 175.510 0.049 0.000 1.504 246 N CA 1.998 55.075 53.050 0.043 0.000 3.851 246 N CB -1.155 37.328 38.487 -0.006 0.000 1.170 246 N HN 0.568 nan 8.380 nan 0.000 0.773 247 G N 0.881 109.724 108.800 0.071 0.000 2.131 247 G HA2 -0.163 3.796 3.960 -0.001 0.000 0.223 247 G HA3 -0.163 3.796 3.960 -0.001 0.000 0.223 247 G C -0.163 174.777 174.900 0.067 0.000 0.990 247 G CA 0.575 45.719 45.100 0.074 0.000 0.671 247 G HN 0.722 nan 8.290 nan 0.000 0.521 248 V N 0.930 120.896 119.914 0.087 0.000 2.546 248 V HA 0.449 4.568 4.120 -0.001 0.000 0.284 248 V C 0.763 176.962 176.094 0.175 0.000 1.050 248 V CA -0.177 62.178 62.300 0.091 0.000 0.981 248 V CB 1.642 33.466 31.823 0.002 0.000 0.990 248 V HN 0.455 nan 8.190 nan 0.000 0.474 249 Q N 3.199 123.063 119.800 0.106 0.000 2.227 249 Q HA 0.672 5.011 4.340 -0.001 0.000 0.245 249 Q C -0.988 175.134 176.000 0.203 0.000 0.926 249 Q CA -0.396 55.447 55.803 0.066 0.000 0.895 249 Q CB 1.967 30.704 28.738 -0.002 0.000 1.230 249 Q HN 0.727 nan 8.270 nan 0.000 0.450 250 F N -1.799 118.215 119.950 0.106 0.000 2.613 250 F HA 0.863 5.390 4.527 -0.001 0.000 0.310 250 F C -0.429 175.438 175.800 0.111 0.000 1.085 250 F CA -1.036 57.017 58.000 0.088 0.000 0.945 250 F CB 1.107 40.121 39.000 0.024 0.000 1.298 250 F HN 0.477 nan 8.300 nan 0.000 0.455 251 G N 1.763 110.598 108.800 0.058 0.000 2.473 251 G HA2 0.704 4.663 3.960 -0.001 0.000 0.321 251 G HA3 0.704 4.663 3.960 -0.001 0.000 0.321 251 G C -1.966 172.948 174.900 0.023 0.000 1.200 251 G CA -1.181 43.713 45.100 -0.342 0.000 0.963 251 G HN 0.807 nan 8.290 nan 0.000 0.483 252 L N 0.888 122.110 121.223 -0.002 0.000 2.362 252 L HA 0.523 4.862 4.340 -0.001 0.000 0.275 252 L C -0.653 176.221 176.870 0.007 0.000 0.998 252 L CA -0.701 54.209 54.840 0.117 0.000 0.820 252 L CB 2.278 44.455 42.059 0.197 0.000 1.270 252 L HN 0.306 nan 8.230 nan 0.000 0.415 253 I N 2.115 122.712 120.570 0.045 0.000 2.359 253 I HA 0.147 4.316 4.170 -0.001 0.000 0.284 253 I C 0.504 176.707 176.117 0.144 0.000 1.018 253 I CA -0.306 61.022 61.300 0.047 0.000 1.173 253 I CB 1.766 39.783 38.000 0.029 0.000 1.326 253 I HN 0.604 nan 8.210 nan 0.000 0.462 254 T N 0.241 114.913 114.554 0.198 0.000 3.843 254 T HA 0.047 4.397 4.350 -0.001 0.000 0.227 254 T C 1.274 176.091 174.700 0.195 0.000 1.043 254 T CA -0.418 61.783 62.100 0.168 0.000 1.012 254 T CB -0.380 68.577 68.868 0.148 0.000 1.279 254 T HN 0.672 nan 8.240 nan 0.000 0.730 255 S N -0.097 115.682 115.700 0.133 0.000 2.507 255 S HA -0.009 4.460 4.470 -0.001 0.000 0.235 255 S C 1.460 175.816 174.600 -0.406 0.000 0.988 255 S CA 0.173 58.334 58.200 -0.064 0.000 0.944 255 S CB -0.145 63.099 63.200 0.073 0.000 0.762 255 S HN 0.462 nan 8.310 nan 0.000 0.526 256 V N 1.194 120.848 119.914 -0.432 0.000 3.250 256 V HA 0.109 4.228 4.120 -0.001 0.000 0.240 256 V C 2.359 178.211 176.094 -0.404 0.000 1.275 256 V CA 1.061 62.859 62.300 -0.838 0.000 1.206 256 V CB 0.584 31.797 31.823 -1.018 0.000 0.976 256 V HN 0.670 nan 8.190 nan 0.000 0.467 257 S N -0.561 115.054 115.700 -0.141 0.000 2.501 257 S HA 0.064 4.533 4.470 -0.001 0.000 0.220 257 S C 0.840 175.448 174.600 0.014 0.000 0.997 257 S CA 0.497 58.690 58.200 -0.012 0.000 0.919 257 S CB 0.138 63.336 63.200 -0.002 0.000 0.778 257 S HN 0.550 nan 8.310 nan 0.000 0.523 258 Q N 1.085 120.885 119.800 -0.000 0.000 3.990 258 Q HA 0.368 4.707 4.340 -0.001 0.000 0.175 258 Q C -1.425 174.590 176.000 0.024 0.000 0.875 258 Q CA 0.015 55.846 55.803 0.047 0.000 0.761 258 Q CB 0.907 29.696 28.738 0.086 0.000 1.491 258 Q HN 0.259 nan 8.270 nan 0.000 0.457 259 S N 1.625 117.278 115.700 -0.078 0.000 2.572 259 S HA 0.250 4.719 4.470 -0.001 0.000 0.279 259 S C 0.005 174.500 174.600 -0.175 0.000 1.341 259 S CA -0.079 57.941 58.200 -0.300 0.000 1.043 259 S CB 0.156 63.292 63.200 -0.105 0.000 0.887 259 S HN 0.529 nan 8.310 nan 0.000 0.516 260 F N -1.324 118.671 119.950 0.074 0.000 2.764 260 F HA 0.357 4.883 4.527 -0.001 0.000 0.310 260 F C 1.319 177.165 175.800 0.077 0.000 1.124 260 F CA -0.987 57.046 58.000 0.055 0.000 1.252 260 F CB -1.524 37.495 39.000 0.031 0.000 1.010 260 F HN 0.445 nan 8.300 nan 0.000 0.518 261 C N -0.161 119.208 119.300 0.115 0.000 2.401 261 C HA -0.195 4.264 4.460 -0.001 0.000 0.286 261 C C 2.839 177.915 174.990 0.143 0.000 1.332 261 C CA 1.751 60.849 59.018 0.133 0.000 1.795 261 C CB -1.350 26.433 27.740 0.073 0.000 1.922 261 C HN 0.695 nan 8.230 nan 0.000 0.520 262 S N 0.361 116.145 115.700 0.140 0.000 2.447 262 S HA -0.109 4.360 4.470 -0.001 0.000 0.233 262 S C 1.814 176.509 174.600 0.159 0.000 1.006 262 S CA 1.777 60.056 58.200 0.133 0.000 0.957 262 S CB -0.246 63.029 63.200 0.124 0.000 0.773 262 S HN 0.916 nan 8.310 nan 0.000 0.507 263 T N -2.449 112.212 114.554 0.178 0.000 3.085 263 T HA 0.235 4.584 4.350 -0.001 0.000 0.264 263 T C 0.389 175.208 174.700 0.199 0.000 1.019 263 T CA -0.390 61.817 62.100 0.178 0.000 0.910 263 T CB -0.589 68.351 68.868 0.120 0.000 1.059 263 T HN 0.298 nan 8.240 nan 0.000 0.542 264 C N 4.468 123.900 119.300 0.221 0.000 2.464 264 C HA 0.570 5.029 4.460 -0.001 0.000 0.370 264 C C 1.529 176.689 174.990 0.283 0.000 1.267 264 C CA 0.037 59.200 59.018 0.242 0.000 1.781 264 C CB -1.037 26.852 27.740 0.249 0.000 2.431 264 C HN 0.637 nan 8.230 nan 0.000 0.556 265 T N 2.964 117.679 114.554 0.268 0.000 3.293 265 T HA 0.279 4.628 4.350 -0.001 0.000 0.276 265 T C 0.134 174.984 174.700 0.250 0.000 1.003 265 T CA -0.286 62.001 62.100 0.312 0.000 0.916 265 T CB -0.368 68.597 68.868 0.161 0.000 1.134 265 T HN 0.802 nan 8.240 nan 0.000 0.530 266 R N 1.149 121.856 120.500 0.345 0.000 2.338 266 R HA 0.739 5.079 4.340 -0.001 0.000 0.317 266 R C -0.742 175.732 176.300 0.289 0.000 0.968 266 R CA -0.421 55.794 56.100 0.193 0.000 0.849 266 R CB 1.166 31.551 30.300 0.141 0.000 1.128 266 R HN 0.423 nan 8.270 nan 0.000 0.448 267 A N 4.289 127.154 122.820 0.075 0.000 2.306 267 A HA 0.617 4.936 4.320 -0.001 0.000 0.330 267 A C -0.687 176.860 177.584 -0.061 0.000 1.146 267 A CA -0.681 51.425 52.037 0.114 0.000 0.827 267 A CB 1.131 20.134 19.000 0.006 0.000 1.178 267 A HN 0.789 nan 8.150 nan 0.000 0.490 268 R N 1.066 121.513 120.500 -0.089 0.000 2.673 268 R HA 0.577 4.916 4.340 -0.001 0.000 0.281 268 R C -1.828 174.475 176.300 0.005 0.000 0.991 268 R CA -0.617 55.449 56.100 -0.058 0.000 0.896 268 R CB 1.595 31.870 30.300 -0.042 0.000 1.201 268 R HN 0.658 nan 8.270 nan 0.000 0.457 269 L N 3.187 124.451 121.223 0.068 0.000 2.333 269 L HA 0.370 4.709 4.340 -0.001 0.000 0.280 269 L C 0.283 177.244 176.870 0.151 0.000 1.004 269 L CA -0.422 54.512 54.840 0.156 0.000 0.820 269 L CB 1.995 44.147 42.059 0.155 0.000 1.247 269 L HN 0.820 nan 8.230 nan 0.000 0.416 270 S N 1.075 116.910 115.700 0.225 0.000 2.624 270 S HA 0.130 4.599 4.470 -0.001 0.000 0.263 270 S C 1.275 175.960 174.600 0.141 0.000 1.287 270 S CA -0.077 58.225 58.200 0.171 0.000 0.990 270 S CB 1.368 64.718 63.200 0.249 0.000 0.950 270 S HN 0.696 nan 8.310 nan 0.000 0.561 271 S N 0.366 116.130 115.700 0.107 0.000 2.419 271 S HA -0.159 4.310 4.470 -0.001 0.000 0.233 271 S C 1.069 175.740 174.600 0.119 0.000 1.016 271 S CA 1.035 59.297 58.200 0.104 0.000 0.974 271 S CB -0.854 62.402 63.200 0.093 0.000 0.786 271 S HN 0.915 nan 8.310 nan 0.000 0.492 272 D N 0.945 121.425 120.400 0.134 0.000 2.319 272 D HA 0.229 4.868 4.640 -0.001 0.000 0.230 272 D C 1.142 177.519 176.300 0.128 0.000 1.094 272 D CA 0.438 54.513 54.000 0.125 0.000 0.856 272 D CB -0.789 40.084 40.800 0.122 0.000 0.915 272 D HN 0.594 nan 8.370 nan 0.000 0.517 273 G N 0.516 109.407 108.800 0.151 0.000 2.248 273 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.263 273 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.263 273 G C -0.223 174.780 174.900 0.171 0.000 1.082 273 G CA -0.065 45.132 45.100 0.162 0.000 0.863 273 G HN 0.452 nan 8.290 nan 0.000 0.495 274 K N -0.965 119.551 120.400 0.192 0.000 2.328 274 K HA 0.665 4.984 4.320 -0.001 0.000 0.246 274 K C -0.643 176.008 176.600 0.084 0.000 0.955 274 K CA -1.103 55.256 56.287 0.119 0.000 0.817 274 K CB 1.966 34.498 32.500 0.053 0.000 1.208 274 K HN 0.139 nan 8.250 nan 0.000 0.432 275 F N 2.150 122.034 119.950 -0.111 0.000 2.394 275 F HA 0.383 4.909 4.527 -0.001 0.000 0.340 275 F C -1.213 174.319 175.800 -0.446 0.000 1.105 275 F CA -0.112 57.845 58.000 -0.071 0.000 1.124 275 F CB 0.519 39.602 39.000 0.139 0.000 1.145 275 F HN 0.362 nan 8.300 nan 0.000 0.505 276 Y N 2.842 122.568 120.300 -0.957 0.000 2.457 276 Y HA 0.429 4.979 4.550 -0.001 0.000 0.343 276 Y C 0.606 175.930 175.900 -0.961 0.000 0.994 276 Y CA -0.970 56.697 58.100 -0.721 0.000 1.031 276 Y CB 2.338 40.622 38.460 -0.293 0.000 1.246 276 Y HN 0.686 nan 8.280 nan 0.000 0.449 277 G N 0.158 108.712 108.800 -0.411 0.000 3.337 277 G HA2 0.307 4.266 3.960 -0.001 0.000 0.246 277 G HA3 0.307 4.266 3.960 -0.001 0.000 0.246 277 G C -0.572 174.331 174.900 0.005 0.000 1.131 277 G CA 0.082 45.099 45.100 -0.139 0.000 0.773 277 G HN 0.626 nan 8.290 nan 0.000 0.544 278 C N -0.378 118.933 119.300 0.019 0.000 3.241 278 C HA 0.396 4.856 4.460 -0.001 0.000 0.348 278 C C 1.496 176.488 174.990 0.002 0.000 1.180 278 C CA -0.801 58.262 59.018 0.074 0.000 1.273 278 C CB 0.347 28.166 27.740 0.131 0.000 1.620 278 C HN 0.188 nan 8.230 nan 0.000 0.510 279 L N 2.146 123.348 121.223 -0.035 0.000 2.265 279 L HA 0.057 4.396 4.340 -0.001 0.000 0.215 279 L C 0.143 176.669 176.870 -0.573 0.000 1.117 279 L CA 1.516 56.179 54.840 -0.295 0.000 0.782 279 L CB -0.403 41.449 42.059 -0.345 0.000 0.914 279 L HN 0.518 nan 8.230 nan 0.000 0.441 280 F N -0.363 119.459 119.950 -0.213 0.000 2.470 280 F HA 0.658 5.184 4.527 -0.001 0.000 0.329 280 F C 0.220 175.868 175.800 -0.255 0.000 1.072 280 F CA -0.758 57.020 58.000 -0.370 0.000 0.989 280 F CB 1.534 40.020 39.000 -0.857 0.000 1.193 280 F HN -0.256 nan 8.300 nan 0.000 0.481 281 A N 0.334 123.112 122.820 -0.070 0.000 2.540 281 A HA 0.443 4.762 4.320 -0.001 0.000 0.315 281 A C -0.104 177.479 177.584 -0.001 0.000 1.037 281 A CA -0.528 51.510 52.037 0.001 0.000 0.940 281 A CB 0.060 19.061 19.000 0.001 0.000 1.262 281 A HN 0.756 nan 8.150 nan 0.000 0.377 282 T N -0.459 114.126 114.554 0.052 0.000 3.057 282 T HA 0.360 4.709 4.350 -0.001 0.000 0.254 282 T C 0.796 175.543 174.700 0.080 0.000 1.094 282 T CA 1.082 63.213 62.100 0.051 0.000 1.088 282 T CB -0.577 68.325 68.868 0.055 0.000 0.934 282 T HN 1.766 nan 8.240 nan 0.000 0.497 283 V N -1.036 118.954 119.914 0.128 0.000 2.864 283 V HA 0.634 4.753 4.120 -0.001 0.000 0.314 283 V C -1.162 175.068 176.094 0.226 0.000 1.073 283 V CA -1.553 60.831 62.300 0.141 0.000 0.956 283 V CB 1.554 33.442 31.823 0.108 0.000 1.023 283 V HN -0.142 nan 8.190 nan 0.000 0.435 284 D N 2.425 122.933 120.400 0.181 0.000 2.488 284 D HA 0.442 5.081 4.640 -0.001 0.000 0.238 284 D C 0.631 176.989 176.300 0.097 0.000 1.138 284 D CA 1.346 55.466 54.000 0.199 0.000 0.873 284 D CB 1.235 42.106 40.800 0.118 0.000 1.183 284 D HN 1.070 nan 8.370 nan 0.000 0.458 285 G N 1.049 109.780 108.800 -0.114 0.000 2.562 285 G HA2 0.282 4.241 3.960 -0.001 0.000 0.275 285 G HA3 0.282 4.241 3.960 -0.001 0.000 0.275 285 G C -0.420 174.461 174.900 -0.032 0.000 1.196 285 G CA -0.719 44.192 45.100 -0.315 0.000 0.908 285 G HN 0.414 nan 8.290 nan 0.000 0.524 286 F N 0.879 120.811 119.950 -0.029 0.000 2.623 286 F HA -0.007 4.519 4.527 -0.001 0.000 0.386 286 F C 0.992 176.819 175.800 0.046 0.000 1.068 286 F CA -0.321 57.689 58.000 0.018 0.000 1.265 286 F CB 0.572 39.579 39.000 0.013 0.000 1.026 286 F HN 0.340 nan 8.300 nan 0.000 0.568 287 N N 6.121 124.421 118.700 -0.667 0.000 2.671 287 N HA 0.018 4.758 4.740 -0.001 0.000 0.274 287 N C 0.987 176.248 175.510 -0.415 0.000 1.188 287 N CA 0.029 52.827 53.050 -0.420 0.000 1.065 287 N CB 0.333 38.618 38.487 -0.336 0.000 1.415 287 N HN 0.608 nan 8.380 nan 0.000 0.511 288 V N 2.988 122.905 119.914 0.005 0.000 2.332 288 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 288 V C 2.482 178.717 176.094 0.235 0.000 1.055 288 V CA 1.707 64.187 62.300 0.299 0.000 1.038 288 V CB -0.393 31.717 31.823 0.478 0.000 0.651 288 V HN 0.621 nan 8.190 nan 0.000 0.450 289 K N 0.515 121.002 120.400 0.144 0.000 1.978 289 K HA -0.222 4.098 4.320 -0.001 0.000 0.214 289 K C 2.227 178.874 176.600 0.077 0.000 1.049 289 K CA 1.886 58.242 56.287 0.114 0.000 0.939 289 K CB -0.464 32.088 32.500 0.087 0.000 0.721 289 K HN 0.387 nan 8.250 nan 0.000 0.441 290 A N 0.634 123.471 122.820 0.028 0.000 1.940 290 A HA -0.176 4.143 4.320 -0.001 0.000 0.219 290 A C 2.024 179.631 177.584 0.038 0.000 1.176 290 A CA 1.468 53.510 52.037 0.007 0.000 0.631 290 A CB -0.860 18.121 19.000 -0.032 0.000 0.814 290 A HN 0.552 nan 8.150 nan 0.000 0.446 291 F N 1.484 121.385 119.950 -0.081 0.000 2.046 291 F HA -0.207 4.319 4.527 -0.001 0.000 0.297 291 F C 2.136 177.946 175.800 0.016 0.000 1.123 291 F CA 2.098 60.096 58.000 -0.004 0.000 1.199 291 F CB -0.149 38.922 39.000 0.119 0.000 0.972 291 F HN 0.367 nan 8.300 nan 0.000 0.474 292 I N -0.622 120.005 120.570 0.095 0.000 2.676 292 I HA -0.119 4.050 4.170 -0.001 0.000 0.259 292 I C 1.949 178.029 176.117 -0.061 0.000 1.194 292 I CA 1.371 62.654 61.300 -0.028 0.000 1.473 292 I CB -1.014 37.030 38.000 0.074 0.000 1.096 292 I HN 0.215 nan 8.210 nan 0.000 0.443 293 R N 1.625 122.108 120.500 -0.028 0.000 2.193 293 R HA -0.015 4.325 4.340 -0.001 0.000 0.213 293 R C 2.463 178.725 176.300 -0.064 0.000 1.055 293 R CA 1.227 57.309 56.100 -0.030 0.000 0.995 293 R CB -0.108 30.189 30.300 -0.006 0.000 0.893 293 R HN 0.634 nan 8.270 nan 0.000 0.459 294 S N -0.229 115.409 115.700 -0.105 0.000 2.547 294 S HA 0.036 4.506 4.470 -0.001 0.000 0.235 294 S C 0.816 175.331 174.600 -0.141 0.000 0.980 294 S CA 0.354 58.481 58.200 -0.121 0.000 0.941 294 S CB -0.003 63.105 63.200 -0.153 0.000 0.763 294 S HN 0.432 nan 8.310 nan 0.000 0.532 295 G N 0.002 108.712 108.800 -0.150 0.000 3.402 295 G HA2 0.152 4.112 3.960 -0.001 0.000 0.686 295 G HA3 0.152 4.112 3.960 -0.001 0.000 0.686 295 G C -0.651 174.130 174.900 -0.199 0.000 0.983 295 G CA -0.425 44.594 45.100 -0.135 0.000 0.821 295 G HN 1.687 nan 8.290 nan 0.000 0.500 296 V N -0.861 118.942 119.914 -0.185 0.000 3.120 296 V HA 0.940 5.059 4.120 -0.001 0.000 0.303 296 V C 0.319 176.342 176.094 -0.118 0.000 1.238 296 V CA 0.014 62.185 62.300 -0.215 0.000 1.008 296 V CB 1.380 32.969 31.823 -0.389 0.000 1.064 296 V HN 2.117 nan 8.190 nan 0.000 0.434 297 T N -0.224 114.276 114.554 -0.090 0.000 2.788 297 T HA 0.269 4.618 4.350 -0.001 0.000 0.280 297 T C 0.672 175.342 174.700 -0.050 0.000 0.984 297 T CA 0.689 62.755 62.100 -0.056 0.000 0.972 297 T CB 1.096 69.939 68.868 -0.042 0.000 1.039 297 T HN 0.861 nan 8.240 nan 0.000 0.530 298 D N 0.540 120.918 120.400 -0.037 0.000 2.178 298 D HA -0.015 4.624 4.640 -0.001 0.000 0.202 298 D C 1.916 178.185 176.300 -0.051 0.000 0.974 298 D CA 1.159 55.137 54.000 -0.037 0.000 0.841 298 D CB -0.089 40.701 40.800 -0.017 0.000 0.953 298 D HN 0.754 nan 8.370 nan 0.000 0.478 299 E N 0.457 120.633 120.200 -0.041 0.000 2.106 299 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 299 E C 1.796 178.367 176.600 -0.049 0.000 0.984 299 E CA 0.785 57.160 56.400 -0.041 0.000 0.806 299 E CB 0.181 29.865 29.700 -0.028 0.000 0.750 299 E HN 0.286 nan 8.360 nan 0.000 0.458 300 E N 0.218 120.399 120.200 -0.032 0.000 2.072 300 E HA -0.178 4.171 4.350 -0.001 0.000 0.191 300 E C 2.157 178.773 176.600 0.026 0.000 0.985 300 E CA 0.713 57.122 56.400 0.016 0.000 0.801 300 E CB -0.039 29.676 29.700 0.025 0.000 0.750 300 E HN 0.275 nan 8.360 nan 0.000 0.452 301 L N 1.066 122.261 121.223 -0.046 0.000 1.994 301 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 301 L C 2.622 179.131 176.870 -0.602 0.000 1.071 301 L CA 1.430 56.098 54.840 -0.286 0.000 0.745 301 L CB -0.207 41.664 42.059 -0.315 0.000 0.892 301 L HN 0.063 nan 8.230 nan 0.000 0.431 302 K N 0.156 120.359 120.400 -0.329 0.000 2.063 302 K HA -0.262 4.057 4.320 -0.001 0.000 0.208 302 K C 1.956 178.445 176.600 -0.184 0.000 1.048 302 K CA 2.046 58.203 56.287 -0.217 0.000 0.928 302 K CB -0.073 32.369 32.500 -0.097 0.000 0.713 302 K HN 0.553 nan 8.250 nan 0.000 0.442 303 E N -0.190 119.915 120.200 -0.159 0.000 2.152 303 E HA -0.253 4.096 4.350 -0.001 0.000 0.192 303 E C 2.077 178.558 176.600 -0.198 0.000 0.983 303 E CA 0.862 57.185 56.400 -0.128 0.000 0.818 303 E CB -0.157 29.495 29.700 -0.080 0.000 0.758 303 E HN 0.210 nan 8.360 nan 0.000 0.467 304 Q N 0.774 120.385 119.800 -0.316 0.000 2.084 304 Q HA -0.102 4.237 4.340 -0.001 0.000 0.202 304 Q C 1.797 177.563 176.000 -0.390 0.000 0.978 304 Q CA 1.893 57.399 55.803 -0.494 0.000 0.844 304 Q CB -0.491 27.756 28.738 -0.818 0.000 0.898 304 Q HN 0.515 nan 8.270 nan 0.000 0.426 305 F N 0.053 119.774 119.950 -0.381 0.000 2.186 305 F HA -0.147 4.379 4.527 -0.001 0.000 0.299 305 F C 2.327 177.976 175.800 -0.252 0.000 1.090 305 F CA 0.940 58.690 58.000 -0.417 0.000 1.307 305 F CB -0.069 38.532 39.000 -0.665 0.000 1.019 305 F HN 0.146 nan 8.300 nan 0.000 0.489 306 K N 1.056 121.455 120.400 -0.001 0.000 2.025 306 K HA -0.155 4.164 4.320 -0.001 0.000 0.207 306 K C 2.250 178.859 176.600 0.014 0.000 1.049 306 K CA 1.225 57.530 56.287 0.030 0.000 0.933 306 K CB -0.305 32.192 32.500 -0.005 0.000 0.714 306 K HN 0.134 nan 8.250 nan 0.000 0.438 307 A N 1.402 124.170 122.820 -0.086 0.000 1.883 307 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 307 A C 2.161 179.665 177.584 -0.133 0.000 1.186 307 A CA 1.655 53.620 52.037 -0.120 0.000 0.624 307 A CB -0.804 18.076 19.000 -0.199 0.000 0.822 307 A HN 0.358 nan 8.150 nan 0.000 0.444 308 L N -2.044 119.043 121.223 -0.226 0.000 2.079 308 L HA -0.210 4.129 4.340 -0.001 0.000 0.210 308 L C 2.632 179.441 176.870 -0.102 0.000 1.081 308 L CA 1.466 56.121 54.840 -0.309 0.000 0.752 308 L CB -0.416 41.200 42.059 -0.739 0.000 0.896 308 L HN 0.760 nan 8.230 nan 0.000 0.433 309 W N 0.760 121.969 121.300 -0.152 0.000 2.453 309 W HA -0.138 4.522 4.660 -0.001 0.000 0.289 309 W C 2.240 178.777 176.519 0.029 0.000 1.215 309 W CA 1.044 58.398 57.345 0.015 0.000 1.297 309 W CB 0.021 29.521 29.460 0.067 0.000 1.113 309 W HN 0.257 nan 8.180 nan 0.000 0.551 310 Q N 0.277 120.138 119.800 0.102 0.000 2.291 310 Q HA -0.171 4.168 4.340 -0.001 0.000 0.205 310 Q C 1.663 177.632 176.000 -0.052 0.000 0.970 310 Q CA 1.512 57.331 55.803 0.027 0.000 0.876 310 Q CB -0.173 28.595 28.738 0.050 0.000 0.935 310 Q HN 0.430 nan 8.270 nan 0.000 0.455 311 I N -2.176 118.353 120.570 -0.069 0.000 3.883 311 I HA 0.110 4.279 4.170 -0.001 0.000 0.326 311 I C 0.701 176.764 176.117 -0.090 0.000 1.283 311 I CA -0.254 61.005 61.300 -0.068 0.000 1.161 311 I CB -0.042 37.931 38.000 -0.045 0.000 1.012 311 I HN -0.132 nan 8.210 nan 0.000 0.421 312 R N 3.339 123.736 120.500 -0.171 0.000 2.522 312 R HA 0.016 4.356 4.340 -0.001 0.000 0.284 312 R C -0.418 175.759 176.300 -0.204 0.000 1.032 312 R CA 0.872 56.842 56.100 -0.218 0.000 1.049 312 R CB 0.284 30.282 30.300 -0.503 0.000 0.956 312 R HN 0.481 nan 8.270 nan 0.000 0.422 313 D N 2.002 122.336 120.400 -0.110 0.000 2.712 313 D HA 0.060 4.699 4.640 -0.001 0.000 0.300 313 D C -0.944 175.337 176.300 -0.032 0.000 1.521 313 D CA -0.477 53.479 54.000 -0.073 0.000 0.790 313 D CB 0.035 40.808 40.800 -0.045 0.000 1.155 313 D HN 0.377 nan 8.370 nan 0.000 0.456 314 D N 1.676 122.061 120.400 -0.025 0.000 2.443 314 D HA 0.165 4.804 4.640 -0.001 0.000 0.239 314 D C 0.769 177.096 176.300 0.045 0.000 1.136 314 D CA 0.403 54.423 54.000 0.034 0.000 0.879 314 D CB 0.965 41.799 40.800 0.056 0.000 1.195 314 D HN 0.424 nan 8.370 nan 0.000 0.443 315 R N 1.411 121.952 120.500 0.070 0.000 2.433 315 R HA 0.012 4.351 4.340 -0.001 0.000 0.274 315 R C 0.306 176.628 176.300 0.037 0.000 1.189 315 R CA -0.545 55.588 56.100 0.055 0.000 1.307 315 R CB -1.180 29.129 30.300 0.015 0.000 1.385 315 R HN 0.368 nan 8.270 nan 0.000 0.752 316 Y N 1.525 121.803 120.300 -0.038 0.000 2.151 316 Y HA -0.200 4.349 4.550 -0.001 0.000 0.284 316 Y C 1.828 177.593 175.900 -0.225 0.000 1.166 316 Y CA 2.536 60.550 58.100 -0.143 0.000 1.163 316 Y CB 0.274 38.644 38.460 -0.149 0.000 0.974 316 Y HN 0.306 nan 8.280 nan 0.000 0.511 317 S N -0.162 115.518 115.700 -0.034 0.000 2.387 317 S HA -0.143 4.327 4.470 -0.001 0.000 0.226 317 S C 1.453 176.023 174.600 -0.050 0.000 1.026 317 S CA 1.113 59.329 58.200 0.027 0.000 0.972 317 S CB -0.292 63.005 63.200 0.162 0.000 0.814 317 S HN 0.506 nan 8.310 nan 0.000 0.477 318 D N 1.562 121.922 120.400 -0.066 0.000 2.123 318 D HA -0.097 4.542 4.640 -0.001 0.000 0.196 318 D C 1.953 178.156 176.300 -0.161 0.000 0.992 318 D CA 1.004 54.964 54.000 -0.067 0.000 0.833 318 D CB -0.311 40.468 40.800 -0.036 0.000 0.954 318 D HN 0.464 nan 8.370 nan 0.000 0.455 319 E N -0.002 120.048 120.200 -0.251 0.000 2.070 319 E HA -0.183 4.166 4.350 -0.001 0.000 0.197 319 E C 2.104 178.404 176.600 -0.501 0.000 1.004 319 E CA 0.815 57.010 56.400 -0.343 0.000 0.805 319 E CB 0.161 29.625 29.700 -0.395 0.000 0.744 319 E HN 0.082 nan 8.360 nan 0.000 0.451 320 R N -0.089 119.939 120.500 -0.786 0.000 2.115 320 R HA -0.038 4.301 4.340 -0.001 0.000 0.230 320 R C 2.258 178.091 176.300 -0.778 0.000 1.111 320 R CA 1.019 56.459 56.100 -1.099 0.000 0.976 320 R CB -1.029 28.000 30.300 -2.119 0.000 0.870 320 R HN 0.183 nan 8.270 nan 0.000 0.445 321 T N 1.151 115.497 114.554 -0.346 0.000 2.812 321 T HA -0.012 4.338 4.350 -0.001 0.000 0.264 321 T C 1.868 176.534 174.700 -0.057 0.000 1.042 321 T CA 1.405 63.501 62.100 -0.006 0.000 1.140 321 T CB -0.133 68.829 68.868 0.156 0.000 0.870 321 T HN 0.346 nan 8.240 nan 0.000 0.445 322 A N 1.079 123.833 122.820 -0.110 0.000 1.930 322 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 322 A C 2.247 179.766 177.584 -0.109 0.000 1.175 322 A CA 1.760 53.745 52.037 -0.088 0.000 0.627 322 A CB -0.628 18.316 19.000 -0.093 0.000 0.815 322 A HN 0.396 nan 8.150 nan 0.000 0.443 323 Q N -0.234 119.457 119.800 -0.183 0.000 2.079 323 Q HA -0.099 4.240 4.340 -0.001 0.000 0.200 323 Q C 2.004 177.924 176.000 -0.134 0.000 0.974 323 Q CA 2.503 58.197 55.803 -0.182 0.000 0.840 323 Q CB -1.012 27.560 28.738 -0.277 0.000 0.898 323 Q HN 0.546 nan 8.270 nan 0.000 0.430 324 T N -0.212 114.259 114.554 -0.138 0.000 2.759 324 T HA -0.113 4.236 4.350 -0.001 0.000 0.269 324 T C 1.743 176.463 174.700 0.033 0.000 1.042 324 T CA 1.424 63.511 62.100 -0.021 0.000 1.140 324 T CB -0.306 68.621 68.868 0.099 0.000 0.864 324 T HN 0.099 nan 8.240 nan 0.000 0.455 325 V N 1.527 121.452 119.914 0.018 0.000 2.323 325 V HA -0.098 4.021 4.120 -0.001 0.000 0.244 325 V C 2.882 178.978 176.094 0.002 0.000 1.041 325 V CA 1.553 63.866 62.300 0.023 0.000 1.025 325 V CB -1.164 30.668 31.823 0.015 0.000 0.656 325 V HN 0.511 nan 8.190 nan 0.000 0.451 326 A N 0.359 123.166 122.820 -0.021 0.000 1.978 326 A HA -0.237 4.083 4.320 -0.001 0.000 0.220 326 A C 1.907 179.478 177.584 -0.021 0.000 1.170 326 A CA 1.959 53.980 52.037 -0.027 0.000 0.636 326 A CB -0.689 18.284 19.000 -0.045 0.000 0.810 326 A HN 0.585 nan 8.150 nan 0.000 0.448 327 N N 0.100 118.788 118.700 -0.020 0.000 2.573 327 N HA -0.051 4.688 4.740 -0.001 0.000 0.187 327 N C 0.292 175.806 175.510 0.007 0.000 1.107 327 N CA 0.407 53.451 53.050 -0.011 0.000 0.918 327 N CB -0.179 38.301 38.487 -0.011 0.000 0.966 327 N HN 0.446 nan 8.380 nan 0.000 0.448 328 R N 2.008 122.516 120.500 0.012 0.000 4.138 328 R HA 0.095 4.434 4.340 -0.001 0.000 0.206 328 R C 0.139 176.442 176.300 0.004 0.000 1.667 328 R CA -0.201 55.907 56.100 0.013 0.000 1.481 328 R CB -0.250 30.060 30.300 0.017 0.000 1.388 328 R HN 0.259 nan 8.270 nan 0.000 0.776 329 Q N 0.000 119.800 119.800 0.001 0.000 2.315 329 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 329 Q CA 0.000 55.801 55.803 -0.003 0.000 1.022 329 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 329 Q HN 0.000 nan 8.270 nan 0.000 0.481