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 1iok_1_G DATA FIRST_RESID 2 DATA SEQUENCE AAKEVKFNSD ARDRMLKGVN ILADAVKVTL GPKGRNVVID KSFGAPRITK DATA SEQUENCE DGVSVAKEIE LSDKFENMGA QMVREVASRT NDEAGDGTTT ATVLAQAIVR DATA SEQUENCE EGLKAVAAGM NPMDLKRGID VATAKVVEAI KSAARPVNDS SEVAQVGTIS DATA SEQUENCE ANGESFIGQQ IAEAMQRVGN EGVITVEENK GMETEVEVVE GMQFDRGYLS DATA SEQUENCE PYFVTNADKM IAELEDAYIL LHEKKLSSLQ PXXXXXXXXX XXQKPLLIVA DATA SEQUENCE EDVEXXXXXX XXXXXXXXXX XIAAVKAPGF GDRRKAMLQD IAILTGGXXX DATA SEQUENCE XXXXXXXXXX XXIDMLGRAK KVSINKDNTT IVDGAGEKAE IEARVSQIRQ DATA SEQUENCE QIEETTSDYD REKLQERVAK LAGGVAVIRV GGMTEIEVKE RKDRVDDALN DATA SEQUENCE ATRAAVQEGI VVGGGVALVQ GAKVLEGLSG ANSDQDAGIA IIRRALEAPM DATA SEQUENCE RQIAENAGVD GAVVAGKVRE SSDKAFGFNA QTEEYGDMFK FGVIDPAKVV DATA SEQUENCE RTALEDAASV AGLLITTEAM IAEKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.587 177.584 0.004 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.001 19.000 0.002 0.000 0.831 3 A N 0.209 123.034 122.820 0.008 0.000 2.624 3 A HA 0.415 4.735 4.320 0.000 0.000 0.231 3 A C 0.172 177.764 177.584 0.013 0.000 1.034 3 A CA 1.071 53.117 52.037 0.014 0.000 0.754 3 A CB -0.429 18.581 19.000 0.017 0.000 0.953 3 A HN 0.639 nan 8.150 nan 0.000 0.509 4 K N 1.739 122.151 120.400 0.021 0.000 2.426 4 K HA 0.429 4.749 4.320 0.000 0.000 0.251 4 K C -0.969 175.660 176.600 0.048 0.000 0.941 4 K CA -0.701 55.600 56.287 0.022 0.000 0.808 4 K CB 2.360 34.867 32.500 0.011 0.000 1.265 4 K HN 0.770 nan 8.250 nan 0.000 0.432 5 E N 2.121 122.370 120.200 0.083 0.000 2.113 5 E HA 0.245 4.595 4.350 0.000 0.000 0.273 5 E C -1.120 175.588 176.600 0.179 0.000 0.924 5 E CA -0.619 55.868 56.400 0.145 0.000 0.764 5 E CB 1.899 31.746 29.700 0.246 0.000 1.104 5 E HN 0.201 nan 8.360 nan 0.000 0.406 6 V N 4.743 124.684 119.914 0.044 0.000 2.347 6 V HA 0.244 4.364 4.120 0.000 0.000 0.280 6 V C 0.034 175.952 176.094 -0.294 0.000 1.021 6 V CA -0.572 61.653 62.300 -0.126 0.000 0.847 6 V CB 1.316 33.003 31.823 -0.226 0.000 0.990 6 V HN 0.476 nan 8.190 nan 0.000 0.444 7 K N 3.831 124.044 120.400 -0.312 0.000 2.159 7 K HA 0.692 5.012 4.320 0.000 0.000 0.266 7 K C -1.056 175.268 176.600 -0.460 0.000 0.975 7 K CA -0.164 55.893 56.287 -0.384 0.000 0.865 7 K CB 1.261 33.417 32.500 -0.574 0.000 1.087 7 K HN 0.428 nan 8.250 nan 0.000 0.446 8 F N 1.404 121.327 119.950 -0.045 0.000 2.613 8 F HA 0.342 4.869 4.527 0.000 0.000 0.342 8 F C 1.199 176.985 175.800 -0.024 0.000 1.066 8 F CA -0.721 57.269 58.000 -0.017 0.000 1.002 8 F CB 0.783 39.776 39.000 -0.012 0.000 1.319 8 F HN 0.664 nan 8.300 nan 0.000 0.495 9 N N 0.370 119.208 118.700 0.230 0.000 1.117 9 N HA -0.377 4.363 4.740 0.000 0.000 0.114 9 N C 1.726 177.270 175.510 0.057 0.000 0.673 9 N CA 1.904 55.022 53.050 0.113 0.000 0.828 9 N CB -1.098 37.442 38.487 0.088 0.000 1.151 9 N HN 0.728 nan 8.380 nan 0.000 0.657 10 S N -0.629 115.093 115.700 0.036 0.000 2.374 10 S HA -0.220 4.250 4.470 0.000 0.000 0.227 10 S C 1.627 176.225 174.600 -0.004 0.000 1.037 10 S CA 2.319 60.529 58.200 0.015 0.000 1.024 10 S CB -0.663 62.543 63.200 0.010 0.000 0.861 10 S HN 0.626 nan 8.310 nan 0.000 0.456 11 D N 1.667 122.060 120.400 -0.012 0.000 2.190 11 D HA -0.033 4.607 4.640 0.000 0.000 0.200 11 D C 1.891 178.131 176.300 -0.101 0.000 0.992 11 D CA 1.464 55.429 54.000 -0.058 0.000 0.854 11 D CB -0.549 40.212 40.800 -0.065 0.000 0.936 11 D HN 0.594 nan 8.370 nan 0.000 0.462 12 A N -0.528 122.250 122.820 -0.070 0.000 2.030 12 A HA 0.070 4.390 4.320 0.000 0.000 0.215 12 A C 2.225 179.812 177.584 0.004 0.000 1.164 12 A CA 0.384 52.385 52.037 -0.061 0.000 0.697 12 A CB -0.059 18.924 19.000 -0.027 0.000 0.827 12 A HN 0.092 nan 8.150 nan 0.000 0.457 13 R N -0.089 120.415 120.500 0.006 0.000 2.062 13 R HA -0.057 4.283 4.340 0.000 0.000 0.226 13 R C 1.285 177.592 176.300 0.013 0.000 1.125 13 R CA 1.280 57.391 56.100 0.018 0.000 0.966 13 R CB -0.302 30.009 30.300 0.018 0.000 0.861 13 R HN 0.362 nan 8.270 nan 0.000 0.433 14 D N 0.387 120.787 120.400 0.000 0.000 2.190 14 D HA -0.162 4.478 4.640 0.000 0.000 0.200 14 D C 1.866 178.169 176.300 0.005 0.000 0.992 14 D CA 1.213 55.213 54.000 -0.001 0.000 0.854 14 D CB -0.072 40.721 40.800 -0.011 0.000 0.936 14 D HN 0.196 nan 8.370 nan 0.000 0.462 15 R N -0.497 120.006 120.500 0.006 0.000 2.093 15 R HA 0.103 4.443 4.340 0.000 0.000 0.224 15 R C 2.372 178.708 176.300 0.060 0.000 1.101 15 R CA 0.518 56.639 56.100 0.034 0.000 0.979 15 R CB -0.182 30.142 30.300 0.039 0.000 0.877 15 R HN 0.204 nan 8.270 nan 0.000 0.441 16 M N 0.370 120.006 119.600 0.060 0.000 2.086 16 M HA -0.157 4.323 4.480 0.000 0.000 0.261 16 M C 2.097 178.418 176.300 0.034 0.000 1.067 16 M CA 1.275 56.608 55.300 0.054 0.000 1.116 16 M CB -0.174 32.456 32.600 0.049 0.000 1.348 16 M HN 0.077 nan 8.290 nan 0.000 0.407 17 L N 0.393 121.631 121.223 0.026 0.000 2.127 17 L HA -0.218 4.122 4.340 0.000 0.000 0.211 17 L C 2.029 178.909 176.870 0.016 0.000 1.089 17 L CA 1.931 56.782 54.840 0.017 0.000 0.757 17 L CB -0.556 41.510 42.059 0.013 0.000 0.899 17 L HN 0.163 nan 8.230 nan 0.000 0.434 18 K N -1.160 119.252 120.400 0.020 0.000 2.057 18 K HA -0.048 4.272 4.320 0.000 0.000 0.206 18 K C 1.952 178.564 176.600 0.019 0.000 1.050 18 K CA 1.183 57.481 56.287 0.018 0.000 0.935 18 K CB -0.606 31.907 32.500 0.022 0.000 0.715 18 K HN 0.492 nan 8.250 nan 0.000 0.439 19 G N -0.103 108.712 108.800 0.026 0.000 2.448 19 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 19 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 19 G C 1.429 176.337 174.900 0.014 0.000 1.135 19 G CA 0.438 45.551 45.100 0.022 0.000 0.784 19 G HN 0.106 nan 8.290 nan 0.000 0.543 20 V N 1.240 121.162 119.914 0.014 0.000 2.346 20 V HA -0.124 3.996 4.120 0.000 0.000 0.244 20 V C 2.592 178.689 176.094 0.006 0.000 1.037 20 V CA 1.534 63.839 62.300 0.009 0.000 1.029 20 V CB -0.365 31.463 31.823 0.010 0.000 0.663 20 V HN 0.283 nan 8.190 nan 0.000 0.454 21 N N 0.165 118.869 118.700 0.007 0.000 2.205 21 N HA -0.113 4.627 4.740 0.000 0.000 0.186 21 N C 1.736 177.247 175.510 0.002 0.000 1.015 21 N CA 1.512 54.565 53.050 0.004 0.000 0.862 21 N CB -0.247 38.242 38.487 0.004 0.000 0.986 21 N HN 0.435 nan 8.380 nan 0.000 0.429 22 I N 0.330 120.902 120.570 0.004 0.000 2.202 22 I HA -0.236 3.934 4.170 0.000 0.000 0.242 22 I C 2.218 178.335 176.117 0.000 0.000 1.091 22 I CA 0.569 61.870 61.300 0.002 0.000 1.368 22 I CB -0.133 37.870 38.000 0.005 0.000 1.058 22 I HN 0.063 nan 8.210 nan 0.000 0.410 23 L N 1.137 122.361 121.223 0.001 0.000 2.046 23 L HA -0.153 4.187 4.340 0.000 0.000 0.208 23 L C 2.412 179.281 176.870 -0.002 0.000 1.077 23 L CA 2.264 57.104 54.840 -0.000 0.000 0.747 23 L CB -0.753 41.306 42.059 0.001 0.000 0.896 23 L HN 0.175 nan 8.230 nan 0.000 0.432 24 A N -1.204 121.615 122.820 -0.002 0.000 1.968 24 A HA -0.118 4.202 4.320 0.000 0.000 0.217 24 A C 1.907 179.488 177.584 -0.005 0.000 1.169 24 A CA 1.432 53.467 52.037 -0.003 0.000 0.638 24 A CB -0.622 18.377 19.000 -0.003 0.000 0.812 24 A HN 0.521 nan 8.150 nan 0.000 0.446 25 D N -0.052 120.346 120.400 -0.004 0.000 2.277 25 D HA 0.089 4.729 4.640 0.000 0.000 0.208 25 D C 2.012 178.308 176.300 -0.007 0.000 0.962 25 D CA 1.176 55.173 54.000 -0.006 0.000 0.865 25 D CB -0.089 40.708 40.800 -0.005 0.000 0.939 25 D HN 0.430 nan 8.370 nan 0.000 0.510 26 A N 0.152 122.968 122.820 -0.006 0.000 1.935 26 A HA 0.002 4.322 4.320 0.000 0.000 0.214 26 A C 2.360 179.939 177.584 -0.009 0.000 1.178 26 A CA 0.482 52.515 52.037 -0.007 0.000 0.640 26 A CB -0.275 18.721 19.000 -0.007 0.000 0.825 26 A HN 0.109 nan 8.150 nan 0.000 0.447 27 V N 1.229 121.138 119.914 -0.008 0.000 2.407 27 V HA -0.160 3.960 4.120 0.000 0.000 0.245 27 V C 2.537 178.625 176.094 -0.010 0.000 1.041 27 V CA 1.979 64.274 62.300 -0.008 0.000 1.040 27 V CB -0.419 31.400 31.823 -0.007 0.000 0.671 27 V HN 0.755 nan 8.190 nan 0.000 0.455 28 K N 1.414 121.808 120.400 -0.010 0.000 2.442 28 K HA -0.101 4.219 4.320 0.000 0.000 0.198 28 K C 1.737 178.329 176.600 -0.013 0.000 1.042 28 K CA 1.810 58.090 56.287 -0.012 0.000 0.958 28 K CB -0.337 32.156 32.500 -0.012 0.000 0.766 28 K HN 0.515 nan 8.250 nan 0.000 0.474 29 V N -0.278 119.629 119.914 -0.012 0.000 3.041 29 V HA -0.049 4.071 4.120 0.000 0.000 0.260 29 V C 1.534 177.620 176.094 -0.013 0.000 1.105 29 V CA 1.380 63.673 62.300 -0.012 0.000 1.125 29 V CB -1.067 30.749 31.823 -0.011 0.000 0.730 29 V HN 0.443 nan 8.190 nan 0.000 0.479 30 T N -0.698 113.848 114.554 -0.013 0.000 3.218 30 T HA 0.609 4.959 4.350 0.000 0.000 0.236 30 T C -0.581 174.111 174.700 -0.014 0.000 1.005 30 T CA -0.310 61.782 62.100 -0.013 0.000 1.055 30 T CB -0.050 68.811 68.868 -0.012 0.000 1.136 30 T HN 0.268 nan 8.240 nan 0.000 0.577 31 L N 1.565 122.779 121.223 -0.015 0.000 2.381 31 L HA 0.812 5.152 4.340 0.000 0.000 0.274 31 L C 0.385 177.244 176.870 -0.019 0.000 0.988 31 L CA 0.906 55.736 54.840 -0.017 0.000 0.824 31 L CB 1.253 43.301 42.059 -0.018 0.000 1.263 31 L HN 0.779 nan 8.230 nan 0.000 0.410 32 G N 4.646 113.432 108.800 -0.022 0.000 2.685 32 G HA2 -0.127 3.833 3.960 0.000 0.000 0.387 32 G HA3 -0.127 3.833 3.960 0.000 0.000 0.387 32 G C -2.234 172.649 174.900 -0.029 0.000 1.324 32 G CA -0.255 44.829 45.100 -0.027 0.000 0.878 32 G HN 0.546 nan 8.290 nan 0.000 0.527 33 P HA 0.113 nan 4.420 nan 0.000 0.229 33 P C 0.677 177.959 177.300 -0.030 0.000 1.160 33 P CA 1.033 64.109 63.100 -0.039 0.000 0.777 33 P CB 0.168 31.832 31.700 -0.061 0.000 0.814 34 K N 0.643 121.029 120.400 -0.023 0.000 2.832 34 K HA 0.328 4.648 4.320 0.000 0.000 0.211 34 K C 0.877 177.469 176.600 -0.014 0.000 1.112 34 K CA -0.383 55.894 56.287 -0.016 0.000 1.108 34 K CB 0.245 32.740 32.500 -0.009 0.000 0.899 34 K HN 0.024 nan 8.250 nan 0.000 0.464 35 G N 1.004 109.794 108.800 -0.016 0.000 2.554 35 G HA2 0.195 4.155 3.960 0.000 0.000 0.238 35 G HA3 0.195 4.155 3.960 0.000 0.000 0.238 35 G C -0.160 174.733 174.900 -0.013 0.000 1.259 35 G CA -0.267 44.825 45.100 -0.014 0.000 0.843 35 G HN 0.135 nan 8.290 nan 0.000 0.582 36 R N 0.114 120.607 120.500 -0.012 0.000 2.643 36 R HA 0.306 4.646 4.340 0.000 0.000 0.272 36 R C 0.617 176.910 176.300 -0.012 0.000 0.995 36 R CA -0.715 55.379 56.100 -0.012 0.000 1.032 36 R CB 0.751 31.044 30.300 -0.011 0.000 1.126 36 R HN 0.620 nan 8.270 nan 0.000 0.505 37 N N -0.200 118.493 118.700 -0.012 0.000 2.445 37 N HA 0.281 5.021 4.740 0.000 0.000 0.264 37 N C -0.913 174.589 175.510 -0.014 0.000 1.227 37 N CA -0.264 52.779 53.050 -0.013 0.000 0.963 37 N CB 1.247 39.726 38.487 -0.013 0.000 1.188 37 N HN 0.041 nan 8.380 nan 0.000 0.491 38 V N 1.649 121.554 119.914 -0.015 0.000 2.447 38 V HA 0.156 4.276 4.120 0.000 0.000 0.292 38 V C -0.092 175.991 176.094 -0.020 0.000 1.021 38 V CA -0.789 61.501 62.300 -0.016 0.000 0.850 38 V CB 1.764 33.578 31.823 -0.015 0.000 1.005 38 V HN 0.330 nan 8.190 nan 0.000 0.426 39 V N 6.714 126.615 119.914 -0.021 0.000 2.530 39 V HA 0.414 4.534 4.120 0.000 0.000 0.282 39 V C 0.028 176.104 176.094 -0.031 0.000 1.048 39 V CA -0.058 62.226 62.300 -0.026 0.000 0.997 39 V CB 1.276 33.084 31.823 -0.025 0.000 0.987 39 V HN 0.656 nan 8.190 nan 0.000 0.477 40 I N 3.471 124.017 120.570 -0.040 0.000 2.382 40 I HA 0.291 4.461 4.170 0.000 0.000 0.286 40 I C -0.154 175.922 176.117 -0.067 0.000 1.002 40 I CA -0.606 60.666 61.300 -0.047 0.000 1.135 40 I CB 1.690 39.661 38.000 -0.047 0.000 1.288 40 I HN 0.532 nan 8.210 nan 0.000 0.448 41 D N 7.005 127.367 120.400 -0.063 0.000 2.472 41 D HA -0.002 4.638 4.640 0.000 0.000 0.248 41 D C -0.290 175.934 176.300 -0.126 0.000 1.174 41 D CA 0.602 54.554 54.000 -0.080 0.000 0.883 41 D CB 0.764 41.531 40.800 -0.056 0.000 1.149 41 D HN 0.230 nan 8.370 nan 0.000 0.488 42 K N 2.684 122.970 120.400 -0.189 0.000 2.213 42 K HA 0.163 4.483 4.320 0.000 0.000 0.270 42 K C 0.708 177.080 176.600 -0.380 0.000 1.002 42 K CA -0.424 55.645 56.287 -0.363 0.000 0.868 42 K CB 1.353 33.580 32.500 -0.455 0.000 1.093 42 K HN 0.349 nan 8.250 nan 0.000 0.454 43 S N 2.689 118.158 115.700 -0.384 0.000 2.528 43 S HA -0.098 4.372 4.470 0.000 0.000 0.244 43 S C -0.069 174.592 174.600 0.102 0.000 0.982 43 S CA 0.862 59.021 58.200 -0.068 0.000 0.953 43 S CB -0.430 62.878 63.200 0.180 0.000 0.754 43 S HN 0.503 nan 8.310 nan 0.000 0.529 44 F N -2.008 117.941 119.950 -0.000 0.000 2.689 44 F HA 0.675 5.202 4.527 -0.000 0.000 0.332 44 F C 0.286 176.085 175.800 -0.001 0.000 1.209 44 F CA -0.593 57.407 58.000 -0.001 0.000 1.028 44 F CB 0.498 39.498 39.000 -0.001 0.000 1.291 44 F HN 0.077 nan 8.300 nan 0.000 0.500 45 G N 1.334 110.182 108.800 0.079 0.000 2.475 45 G HA2 0.348 4.308 3.960 0.000 0.000 0.223 45 G HA3 0.348 4.308 3.960 0.000 0.000 0.223 45 G C -0.655 174.230 174.900 -0.025 0.000 1.201 45 G CA -0.144 44.977 45.100 0.035 0.000 0.962 45 G HN 1.664 nan 8.290 nan 0.000 0.586 46 A N 1.736 124.536 122.820 -0.033 0.000 2.279 46 A HA 0.847 5.167 4.320 0.000 0.000 0.303 46 A C -1.466 176.072 177.584 -0.076 0.000 1.108 46 A CA -0.334 51.677 52.037 -0.042 0.000 0.830 46 A CB 0.457 19.442 19.000 -0.025 0.000 1.106 46 A HN 0.867 nan 8.150 nan 0.000 0.493 47 P HA 0.174 nan 4.420 nan 0.000 0.272 47 P C -0.712 176.546 177.300 -0.071 0.000 1.230 47 P CA -0.329 62.724 63.100 -0.080 0.000 0.788 47 P CB 0.565 32.231 31.700 -0.057 0.000 0.949 48 R N 2.220 122.673 120.500 -0.078 0.000 2.234 48 R HA 0.387 4.728 4.340 0.000 0.000 0.324 48 R C -0.184 176.090 176.300 -0.042 0.000 1.054 48 R CA -0.462 55.602 56.100 -0.060 0.000 0.912 48 R CB -0.065 30.195 30.300 -0.068 0.000 1.030 48 R HN 0.473 nan 8.270 nan 0.000 0.455 49 I N 3.878 124.429 120.570 -0.032 0.000 2.315 49 I HA 0.191 4.361 4.170 0.000 0.000 0.291 49 I C 0.269 176.373 176.117 -0.021 0.000 1.006 49 I CA -0.176 61.110 61.300 -0.025 0.000 1.265 49 I CB 1.717 39.705 38.000 -0.020 0.000 1.387 49 I HN 0.595 nan 8.210 nan 0.000 0.475 50 T N 5.209 119.752 114.554 -0.019 0.000 2.883 50 T HA 0.397 4.747 4.350 0.000 0.000 0.296 50 T C 0.248 174.940 174.700 -0.014 0.000 1.117 50 T CA -0.472 61.618 62.100 -0.016 0.000 1.006 50 T CB 2.084 70.942 68.868 -0.016 0.000 1.191 50 T HN 0.659 nan 8.240 nan 0.000 0.508 51 K N 0.664 121.057 120.400 -0.012 0.000 2.481 51 K HA 0.139 4.459 4.320 0.000 0.000 0.210 51 K C -0.471 176.123 176.600 -0.011 0.000 1.161 51 K CA -0.214 56.066 56.287 -0.012 0.000 1.023 51 K CB 0.565 33.058 32.500 -0.012 0.000 0.971 51 K HN 0.525 nan 8.250 nan 0.000 0.577 52 D N 1.028 121.422 120.400 -0.010 0.000 2.348 52 D HA 0.029 4.669 4.640 0.000 0.000 0.259 52 D C 1.102 177.397 176.300 -0.008 0.000 1.296 52 D CA 0.110 54.105 54.000 -0.008 0.000 0.931 52 D CB 0.914 41.711 40.800 -0.006 0.000 1.067 52 D HN 0.257 nan 8.370 nan 0.000 0.503 53 G N 2.583 111.378 108.800 -0.008 0.000 2.564 53 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 53 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 53 G C 1.368 176.264 174.900 -0.006 0.000 1.124 53 G CA 0.448 45.543 45.100 -0.008 0.000 0.764 53 G HN 0.487 nan 8.290 nan 0.000 0.550 54 V N 0.824 120.735 119.914 -0.005 0.000 2.725 54 V HA -0.081 4.039 4.120 0.000 0.000 0.247 54 V C 2.814 178.906 176.094 -0.002 0.000 1.058 54 V CA 1.793 64.091 62.300 -0.002 0.000 1.080 54 V CB 0.175 31.998 31.823 -0.000 0.000 0.713 54 V HN 0.419 nan 8.190 nan 0.000 0.465 55 S N -0.018 115.680 115.700 -0.004 0.000 2.436 55 S HA -0.075 4.395 4.470 0.000 0.000 0.228 55 S C 1.924 176.519 174.600 -0.008 0.000 1.014 55 S CA 0.914 59.111 58.200 -0.005 0.000 0.950 55 S CB 0.008 63.204 63.200 -0.007 0.000 0.784 55 S HN 0.354 nan 8.310 nan 0.000 0.504 56 V N 2.405 122.314 119.914 -0.008 0.000 2.283 56 V HA -0.092 4.028 4.120 0.000 0.000 0.243 56 V C 2.904 178.994 176.094 -0.007 0.000 1.039 56 V CA 1.567 63.861 62.300 -0.010 0.000 1.016 56 V CB -1.351 30.466 31.823 -0.010 0.000 0.650 56 V HN 0.555 nan 8.190 nan 0.000 0.449 57 A N 0.028 122.845 122.820 -0.005 0.000 1.948 57 A HA -0.298 4.022 4.320 0.000 0.000 0.220 57 A C 2.246 179.828 177.584 -0.003 0.000 1.177 57 A CA 2.262 54.297 52.037 -0.004 0.000 0.636 57 A CB -0.483 18.515 19.000 -0.003 0.000 0.815 57 A HN 0.598 nan 8.150 nan 0.000 0.449 58 K N -0.623 119.776 120.400 -0.002 0.000 2.097 58 K HA -0.086 4.234 4.320 0.000 0.000 0.205 58 K C 1.595 178.195 176.600 -0.001 0.000 1.050 58 K CA 1.141 57.428 56.287 -0.000 0.000 0.938 58 K CB -0.107 32.394 32.500 0.002 0.000 0.718 58 K HN 0.380 nan 8.250 nan 0.000 0.442 59 E N 0.697 120.895 120.200 -0.005 0.000 2.347 59 E HA -0.058 4.292 4.350 0.000 0.000 0.196 59 E C 0.519 177.115 176.600 -0.006 0.000 1.008 59 E CA 0.491 56.887 56.400 -0.007 0.000 0.852 59 E CB 0.038 29.730 29.700 -0.013 0.000 0.783 59 E HN 0.199 nan 8.360 nan 0.000 0.505 60 I N 1.893 122.461 120.570 -0.004 0.000 2.436 60 I HA 0.106 4.276 4.170 0.000 0.000 0.289 60 I C 0.347 176.463 176.117 -0.002 0.000 1.083 60 I CA 0.197 61.495 61.300 -0.003 0.000 1.372 60 I CB 0.092 38.091 38.000 -0.003 0.000 1.408 60 I HN -0.059 nan 8.210 nan 0.000 0.516 61 E N 7.484 127.683 120.200 -0.002 0.000 2.542 61 E HA 0.327 4.677 4.350 0.000 0.000 0.298 61 E C -1.241 175.359 176.600 -0.001 0.000 0.980 61 E CA -0.460 55.939 56.400 -0.002 0.000 0.792 61 E CB 1.120 30.819 29.700 -0.002 0.000 1.463 61 E HN 0.464 nan 8.360 nan 0.000 0.389 62 L N 2.248 123.472 121.223 0.001 0.000 2.452 62 L HA 0.163 4.503 4.340 0.000 0.000 0.267 62 L C 1.899 178.772 176.870 0.004 0.000 1.188 62 L CA -0.015 54.828 54.840 0.005 0.000 0.821 62 L CB 0.994 43.059 42.059 0.011 0.000 1.102 62 L HN 0.590 nan 8.230 nan 0.000 0.470 63 S N -0.239 115.467 115.700 0.009 0.000 2.377 63 S HA -0.134 4.336 4.470 0.000 0.000 0.223 63 S C 0.768 175.377 174.600 0.014 0.000 1.030 63 S CA 0.300 58.505 58.200 0.009 0.000 0.970 63 S CB -0.156 63.051 63.200 0.012 0.000 0.830 63 S HN 0.786 nan 8.310 nan 0.000 0.473 64 D N 2.140 122.559 120.400 0.031 0.000 2.349 64 D HA 0.053 4.693 4.640 0.000 0.000 0.266 64 D C 0.753 177.080 176.300 0.044 0.000 1.293 64 D CA 0.011 54.048 54.000 0.061 0.000 0.926 64 D CB 0.687 41.541 40.800 0.089 0.000 1.090 64 D HN 0.011 nan 8.370 nan 0.000 0.502 65 K N 3.556 123.952 120.400 -0.006 0.000 2.117 65 K HA -0.239 4.081 4.320 0.000 0.000 0.215 65 K C 1.846 178.299 176.600 -0.245 0.000 1.053 65 K CA 1.518 57.708 56.287 -0.162 0.000 0.935 65 K CB -0.618 31.705 32.500 -0.296 0.000 0.719 65 K HN 0.523 nan 8.250 nan 0.000 0.460 66 F N 1.064 121.002 119.950 -0.019 0.000 2.098 66 F HA -0.079 4.448 4.527 -0.000 0.000 0.294 66 F C 2.545 178.336 175.800 -0.016 0.000 1.107 66 F CA 1.126 59.112 58.000 -0.022 0.000 1.234 66 F CB -0.511 38.473 39.000 -0.026 0.000 1.002 66 F HN 0.129 nan 8.300 nan 0.000 0.472 67 E N 0.151 120.452 120.200 0.169 0.000 2.130 67 E HA -0.271 4.079 4.350 0.000 0.000 0.196 67 E C 2.047 178.673 176.600 0.043 0.000 0.998 67 E CA 1.199 57.652 56.400 0.088 0.000 0.806 67 E CB -0.360 29.380 29.700 0.068 0.000 0.738 67 E HN 0.383 nan 8.360 nan 0.000 0.459 68 N N 0.101 118.812 118.700 0.019 0.000 2.244 68 N HA -0.151 4.589 4.740 0.000 0.000 0.183 68 N C 1.863 177.362 175.510 -0.019 0.000 1.016 68 N CA 0.763 53.809 53.050 -0.007 0.000 0.866 68 N CB 0.030 38.502 38.487 -0.025 0.000 0.980 68 N HN 0.171 nan 8.380 nan 0.000 0.430 69 M N 0.157 119.738 119.600 -0.033 0.000 2.117 69 M HA -0.066 4.414 4.480 0.000 0.000 0.262 69 M C 2.186 178.482 176.300 -0.006 0.000 1.065 69 M CA 1.565 56.843 55.300 -0.037 0.000 1.114 69 M CB -0.333 32.227 32.600 -0.066 0.000 1.361 69 M HN 0.184 nan 8.290 nan 0.000 0.408 70 G N -0.409 108.400 108.800 0.016 0.000 2.446 70 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 70 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 70 G C 1.534 176.440 174.900 0.010 0.000 1.168 70 G CA 1.047 46.159 45.100 0.020 0.000 0.771 70 G HN 0.561 nan 8.290 nan 0.000 0.551 71 A N -0.316 122.509 122.820 0.008 0.000 1.873 71 A HA -0.045 4.275 4.320 0.000 0.000 0.215 71 A C 2.396 179.980 177.584 -0.001 0.000 1.186 71 A CA 2.131 54.170 52.037 0.004 0.000 0.616 71 A CB -0.497 18.505 19.000 0.003 0.000 0.823 71 A HN 0.290 nan 8.150 nan 0.000 0.442 72 Q N -0.665 119.132 119.800 -0.006 0.000 2.152 72 Q HA -0.173 4.167 4.340 0.000 0.000 0.206 72 Q C 2.076 178.072 176.000 -0.006 0.000 0.985 72 Q CA 1.805 57.603 55.803 -0.009 0.000 0.863 72 Q CB -0.505 28.222 28.738 -0.017 0.000 0.904 72 Q HN 0.767 nan 8.270 nan 0.000 0.422 73 M N -1.296 118.300 119.600 -0.005 0.000 2.101 73 M HA -0.182 4.298 4.480 0.000 0.000 0.259 73 M C 2.105 178.404 176.300 -0.001 0.000 1.083 73 M CA 1.315 56.613 55.300 -0.003 0.000 1.114 73 M CB -0.478 32.121 32.600 -0.001 0.000 1.281 73 M HN 0.004 nan 8.290 nan 0.000 0.422 74 V N 0.811 120.726 119.914 0.001 0.000 2.250 74 V HA -0.365 3.755 4.120 0.000 0.000 0.253 74 V C 2.357 178.451 176.094 0.001 0.000 1.065 74 V CA 2.568 64.869 62.300 0.002 0.000 1.039 74 V CB -1.022 30.802 31.823 0.003 0.000 0.647 74 V HN 0.550 nan 8.190 nan 0.000 0.446 75 R N 0.987 121.487 120.500 -0.000 0.000 2.159 75 R HA -0.231 4.109 4.340 0.000 0.000 0.237 75 R C 2.014 178.313 176.300 -0.000 0.000 1.131 75 R CA 2.366 58.466 56.100 -0.001 0.000 0.982 75 R CB -0.526 29.773 30.300 -0.001 0.000 0.868 75 R HN 0.685 nan 8.270 nan 0.000 0.453 76 E N -0.111 120.089 120.200 -0.001 0.000 2.028 76 E HA -0.092 4.258 4.350 0.000 0.000 0.190 76 E C 1.812 178.412 176.600 0.000 0.000 0.984 76 E CA 1.356 57.756 56.400 -0.001 0.000 0.800 76 E CB -0.215 29.484 29.700 -0.002 0.000 0.758 76 E HN 0.146 nan 8.360 nan 0.000 0.448 77 V N 1.211 121.125 119.914 0.000 0.000 2.233 77 V HA -0.287 3.833 4.120 0.000 0.000 0.247 77 V C 2.429 178.524 176.094 0.001 0.000 1.050 77 V CA 2.097 64.398 62.300 0.001 0.000 1.010 77 V CB -0.881 30.943 31.823 0.001 0.000 0.637 77 V HN 0.548 nan 8.190 nan 0.000 0.444 78 A N -0.193 122.627 122.820 0.001 0.000 2.139 78 A HA -0.241 4.079 4.320 0.000 0.000 0.221 78 A C 2.463 180.047 177.584 0.000 0.000 1.159 78 A CA 2.263 54.300 52.037 0.000 0.000 0.662 78 A CB -0.656 18.344 19.000 -0.000 0.000 0.796 78 A HN 0.723 nan 8.150 nan 0.000 0.463 79 S N -0.793 114.907 115.700 0.001 0.000 2.470 79 S HA -0.046 4.424 4.470 0.000 0.000 0.225 79 S C 1.858 176.459 174.600 0.002 0.000 1.006 79 S CA 0.780 58.981 58.200 0.002 0.000 0.934 79 S CB -0.244 62.958 63.200 0.002 0.000 0.778 79 S HN 0.588 nan 8.310 nan 0.000 0.517 80 R N 0.672 121.172 120.500 0.001 0.000 2.193 80 R HA 0.118 4.458 4.340 0.000 0.000 0.213 80 R C 1.889 178.190 176.300 0.001 0.000 1.055 80 R CA 1.430 57.531 56.100 0.001 0.000 0.995 80 R CB -0.625 29.675 30.300 -0.000 0.000 0.893 80 R HN 0.425 nan 8.270 nan 0.000 0.459 81 T N 0.257 114.811 114.554 0.001 0.000 3.098 81 T HA -0.060 4.290 4.350 0.000 0.000 0.266 81 T C 0.960 175.662 174.700 0.002 0.000 1.145 81 T CA 0.926 63.027 62.100 0.001 0.000 1.092 81 T CB -0.197 68.671 68.868 0.001 0.000 0.908 81 T HN 0.162 nan 8.240 nan 0.000 0.526 82 N N 1.148 119.849 118.700 0.002 0.000 2.313 82 N HA 0.054 4.794 4.740 0.000 0.000 0.207 82 N C 1.122 176.634 175.510 0.004 0.000 1.141 82 N CA -0.021 53.031 53.050 0.003 0.000 0.830 82 N CB 0.055 38.544 38.487 0.004 0.000 1.008 82 N HN 0.354 nan 8.380 nan 0.000 0.481 83 D N 0.234 120.636 120.400 0.003 0.000 2.219 83 D HA -0.137 4.503 4.640 0.000 0.000 0.205 83 D C 0.946 177.247 176.300 0.003 0.000 0.970 83 D CA 1.144 55.145 54.000 0.002 0.000 0.851 83 D CB 0.219 41.019 40.800 0.000 0.000 0.943 83 D HN 0.332 nan 8.370 nan 0.000 0.488 84 E N 0.073 120.275 120.200 0.004 0.000 2.501 84 E HA 0.268 4.618 4.350 0.000 0.000 0.200 84 E C 0.215 176.817 176.600 0.005 0.000 1.016 84 E CA 0.165 56.568 56.400 0.004 0.000 0.921 84 E CB -0.224 29.479 29.700 0.005 0.000 1.034 84 E HN 0.258 nan 8.360 nan 0.000 0.468 85 A N 0.369 123.191 122.820 0.005 0.000 1.565 85 A HA 0.078 4.398 4.320 0.000 0.000 0.204 85 A C 0.501 178.088 177.584 0.004 0.000 1.246 85 A CA 0.953 52.993 52.037 0.005 0.000 0.672 85 A CB -1.477 17.527 19.000 0.007 0.000 1.156 85 A HN 0.724 nan 8.150 nan 0.000 0.201 86 G N 0.581 109.382 108.800 0.002 0.000 2.548 86 G HA2 0.551 4.511 3.960 0.000 0.000 0.301 86 G HA3 0.551 4.511 3.960 0.000 0.000 0.301 86 G C -0.328 174.571 174.900 -0.002 0.000 1.349 86 G CA 0.140 45.240 45.100 0.000 0.000 0.792 86 G HN 0.343 nan 8.290 nan 0.000 0.481 87 D N -0.086 120.311 120.400 -0.005 0.000 2.379 87 D HA 0.137 4.777 4.640 0.000 0.000 0.243 87 D C 2.126 178.422 176.300 -0.007 0.000 1.088 87 D CA 1.272 55.267 54.000 -0.008 0.000 0.925 87 D CB 0.048 40.840 40.800 -0.012 0.000 0.888 87 D HN 0.478 nan 8.370 nan 0.000 0.529 88 G N -0.462 108.335 108.800 -0.005 0.000 2.421 88 G HA2 -0.281 3.679 3.960 0.000 0.000 0.216 88 G HA3 -0.281 3.679 3.960 0.000 0.000 0.216 88 G C 1.748 176.646 174.900 -0.003 0.000 1.171 88 G CA 0.974 46.072 45.100 -0.004 0.000 0.775 88 G HN 0.220 nan 8.290 nan 0.000 0.543 89 T N 1.093 115.645 114.554 -0.003 0.000 2.607 89 T HA -0.177 4.173 4.350 0.000 0.000 0.267 89 T C 2.648 177.346 174.700 -0.004 0.000 1.049 89 T CA 2.109 64.208 62.100 -0.002 0.000 1.162 89 T CB -0.678 68.189 68.868 -0.001 0.000 0.863 89 T HN 0.331 nan 8.240 nan 0.000 0.424 90 T N 1.452 116.003 114.554 -0.005 0.000 2.788 90 T HA -0.099 4.251 4.350 0.000 0.000 0.268 90 T C 2.195 176.890 174.700 -0.008 0.000 1.044 90 T CA 1.615 63.711 62.100 -0.007 0.000 1.139 90 T CB -0.556 68.306 68.868 -0.009 0.000 0.867 90 T HN 0.428 nan 8.240 nan 0.000 0.454 91 T N 1.749 116.298 114.554 -0.008 0.000 2.896 91 T HA 0.133 4.483 4.350 0.000 0.000 0.263 91 T C 2.473 177.169 174.700 -0.006 0.000 1.050 91 T CA 0.867 62.962 62.100 -0.009 0.000 1.140 91 T CB -0.463 68.399 68.868 -0.010 0.000 0.877 91 T HN 0.413 nan 8.240 nan 0.000 0.457 92 A N 1.617 124.435 122.820 -0.004 0.000 1.908 92 A HA -0.156 4.164 4.320 0.000 0.000 0.218 92 A C 2.529 180.112 177.584 -0.002 0.000 1.181 92 A CA 2.184 54.219 52.037 -0.002 0.000 0.627 92 A CB -1.335 17.664 19.000 -0.001 0.000 0.818 92 A HN 0.462 nan 8.150 nan 0.000 0.445 93 T N -0.298 114.254 114.554 -0.003 0.000 2.643 93 T HA -0.125 4.225 4.350 0.000 0.000 0.264 93 T C 1.883 176.581 174.700 -0.004 0.000 1.045 93 T CA 1.680 63.778 62.100 -0.003 0.000 1.155 93 T CB -0.583 68.283 68.868 -0.003 0.000 0.863 93 T HN 0.145 nan 8.240 nan 0.000 0.420 94 V N 1.483 121.393 119.914 -0.006 0.000 2.469 94 V HA -0.140 3.980 4.120 0.000 0.000 0.251 94 V C 2.427 178.517 176.094 -0.006 0.000 1.064 94 V CA 1.423 63.719 62.300 -0.007 0.000 1.066 94 V CB -0.713 31.104 31.823 -0.010 0.000 0.667 94 V HN 0.399 nan 8.190 nan 0.000 0.461 95 L N -0.363 120.857 121.223 -0.005 0.000 2.023 95 L HA -0.076 4.264 4.340 0.000 0.000 0.205 95 L C 2.770 179.639 176.870 -0.001 0.000 1.073 95 L CA 1.433 56.271 54.840 -0.004 0.000 0.745 95 L CB -0.784 41.273 42.059 -0.003 0.000 0.900 95 L HN 0.336 nan 8.230 nan 0.000 0.435 96 A N -0.531 122.288 122.820 -0.000 0.000 1.892 96 A HA -0.339 3.981 4.320 0.000 0.000 0.218 96 A C 2.229 179.814 177.584 0.002 0.000 1.188 96 A CA 2.189 54.227 52.037 0.001 0.000 0.631 96 A CB -0.797 18.204 19.000 0.002 0.000 0.822 96 A HN 0.527 nan 8.150 nan 0.000 0.447 97 Q N -0.697 119.103 119.800 0.000 0.000 2.112 97 Q HA -0.201 4.139 4.340 0.000 0.000 0.206 97 Q C 2.229 178.229 176.000 0.000 0.000 0.987 97 Q CA 1.819 57.622 55.803 0.001 0.000 0.858 97 Q CB -0.323 28.414 28.738 -0.001 0.000 0.905 97 Q HN 0.645 nan 8.270 nan 0.000 0.420 98 A N 0.611 123.431 122.820 -0.001 0.000 1.873 98 A HA -0.142 4.178 4.320 0.000 0.000 0.215 98 A C 1.992 179.576 177.584 0.000 0.000 1.186 98 A CA 1.242 53.278 52.037 -0.002 0.000 0.616 98 A CB -0.613 18.385 19.000 -0.004 0.000 0.823 98 A HN 0.427 nan 8.150 nan 0.000 0.442 99 I N -0.418 120.153 120.570 0.001 0.000 2.142 99 I HA -0.226 3.944 4.170 0.000 0.000 0.240 99 I C 2.392 178.511 176.117 0.004 0.000 1.078 99 I CA 1.264 62.566 61.300 0.003 0.000 1.343 99 I CB -0.434 37.568 38.000 0.004 0.000 1.046 99 I HN 0.149 nan 8.210 nan 0.000 0.405 100 V N 0.846 120.763 119.914 0.005 0.000 2.287 100 V HA -0.332 3.788 4.120 0.000 0.000 0.248 100 V C 2.654 178.751 176.094 0.006 0.000 1.053 100 V CA 2.126 64.430 62.300 0.007 0.000 1.027 100 V CB -0.843 30.985 31.823 0.008 0.000 0.646 100 V HN 0.427 nan 8.190 nan 0.000 0.447 101 R N -0.170 120.333 120.500 0.004 0.000 2.113 101 R HA -0.225 4.115 4.340 0.000 0.000 0.244 101 R C 2.303 178.605 176.300 0.003 0.000 1.142 101 R CA 2.050 58.152 56.100 0.004 0.000 0.953 101 R CB -0.178 30.122 30.300 0.001 0.000 0.860 101 R HN 0.507 nan 8.270 nan 0.000 0.438 102 E N -0.757 119.445 120.200 0.003 0.000 2.076 102 E HA -0.053 4.297 4.350 0.000 0.000 0.190 102 E C 1.897 178.500 176.600 0.004 0.000 0.979 102 E CA 1.124 57.526 56.400 0.003 0.000 0.807 102 E CB -0.501 29.201 29.700 0.002 0.000 0.761 102 E HN 0.565 nan 8.360 nan 0.000 0.454 103 G N 1.903 110.707 108.800 0.005 0.000 2.480 103 G HA2 -0.248 3.712 3.960 0.000 0.000 0.216 103 G HA3 -0.248 3.712 3.960 0.000 0.000 0.216 103 G C 1.743 176.648 174.900 0.008 0.000 1.200 103 G CA 0.959 46.063 45.100 0.007 0.000 0.782 103 G HN 0.192 nan 8.290 nan 0.000 0.554 104 L N 0.051 121.279 121.223 0.008 0.000 2.042 104 L HA -0.115 4.225 4.340 0.000 0.000 0.210 104 L C 2.921 179.795 176.870 0.007 0.000 1.076 104 L CA 1.382 56.228 54.840 0.009 0.000 0.749 104 L CB -0.464 41.601 42.059 0.010 0.000 0.893 104 L HN 0.168 nan 8.230 nan 0.000 0.432 105 K N 0.227 120.630 120.400 0.005 0.000 2.020 105 K HA -0.241 4.079 4.320 0.000 0.000 0.212 105 K C 2.218 178.820 176.600 0.004 0.000 1.050 105 K CA 1.760 58.050 56.287 0.004 0.000 0.929 105 K CB -0.230 32.271 32.500 0.003 0.000 0.714 105 K HN 0.336 nan 8.250 nan 0.000 0.443 106 A N 0.834 123.657 122.820 0.005 0.000 1.845 106 A HA -0.143 4.177 4.320 0.000 0.000 0.215 106 A C 2.334 179.921 177.584 0.006 0.000 1.195 106 A CA 1.694 53.733 52.037 0.005 0.000 0.616 106 A CB -0.887 18.116 19.000 0.005 0.000 0.832 106 A HN 0.120 nan 8.150 nan 0.000 0.443 107 V N 0.073 119.991 119.914 0.007 0.000 2.277 107 V HA -0.383 3.737 4.120 0.000 0.000 0.253 107 V C 3.072 179.170 176.094 0.008 0.000 1.067 107 V CA 2.393 64.698 62.300 0.009 0.000 1.047 107 V CB -1.331 30.499 31.823 0.012 0.000 0.649 107 V HN 0.667 nan 8.190 nan 0.000 0.447 108 A N -0.252 122.573 122.820 0.007 0.000 1.917 108 A HA -0.175 4.145 4.320 0.000 0.000 0.219 108 A C 2.246 179.833 177.584 0.004 0.000 1.182 108 A CA 2.160 54.200 52.037 0.006 0.000 0.633 108 A CB -0.768 18.235 19.000 0.005 0.000 0.819 108 A HN 0.723 nan 8.150 nan 0.000 0.448 109 A N -2.170 120.652 122.820 0.004 0.000 2.239 109 A HA 0.383 4.703 4.320 0.000 0.000 0.209 109 A C 1.874 179.460 177.584 0.003 0.000 1.171 109 A CA 1.312 53.351 52.037 0.003 0.000 0.768 109 A CB -0.978 18.023 19.000 0.003 0.000 0.790 109 A HN 1.932 nan 8.150 nan 0.000 0.478 110 G N -1.898 106.904 108.800 0.004 0.000 2.254 110 G HA2 -0.251 3.709 3.960 0.000 0.000 0.225 110 G HA3 -0.251 3.709 3.960 0.000 0.000 0.225 110 G C 0.340 175.243 174.900 0.005 0.000 1.003 110 G CA 0.080 45.183 45.100 0.004 0.000 0.622 110 G HN 0.372 nan 8.290 nan 0.000 0.507 111 M N 1.566 121.169 119.600 0.005 0.000 2.245 111 M HA 0.104 4.584 4.480 0.000 0.000 0.335 111 M C 0.837 177.141 176.300 0.007 0.000 1.155 111 M CA 0.058 55.361 55.300 0.005 0.000 1.055 111 M CB 0.216 32.819 32.600 0.005 0.000 1.670 111 M HN 0.361 nan 8.290 nan 0.000 0.447 112 N N 5.324 124.028 118.700 0.006 0.000 2.452 112 N HA 0.092 4.832 4.740 0.000 0.000 0.266 112 N C -1.947 173.568 175.510 0.009 0.000 1.175 112 N CA -1.593 51.461 53.050 0.008 0.000 0.945 112 N CB 0.976 39.467 38.487 0.007 0.000 1.063 112 N HN 0.335 nan 8.380 nan 0.000 0.472 113 P HA -0.168 nan 4.420 nan 0.000 0.215 113 P C 1.598 178.904 177.300 0.011 0.000 1.157 113 P CA 1.320 64.427 63.100 0.012 0.000 0.868 113 P CB 0.174 31.883 31.700 0.015 0.000 0.788 114 M N -0.109 119.498 119.600 0.011 0.000 2.108 114 M HA -0.146 4.334 4.480 0.000 0.000 0.261 114 M C 1.715 178.020 176.300 0.009 0.000 1.066 114 M CA 1.637 56.943 55.300 0.010 0.000 1.107 114 M CB -1.920 30.686 32.600 0.010 0.000 1.356 114 M HN -0.027 nan 8.290 nan 0.000 0.406 115 D N 0.611 121.016 120.400 0.008 0.000 2.084 115 D HA -0.055 4.585 4.640 0.000 0.000 0.196 115 D C 2.362 178.666 176.300 0.007 0.000 0.985 115 D CA 1.025 55.029 54.000 0.007 0.000 0.826 115 D CB -0.299 40.505 40.800 0.006 0.000 0.978 115 D HN 0.311 nan 8.370 nan 0.000 0.456 116 L N 0.943 122.170 121.223 0.007 0.000 2.043 116 L HA -0.201 4.139 4.340 0.000 0.000 0.212 116 L C 2.528 179.403 176.870 0.008 0.000 1.075 116 L CA 1.203 56.047 54.840 0.007 0.000 0.752 116 L CB -0.452 41.611 42.059 0.008 0.000 0.891 116 L HN 0.002 nan 8.230 nan 0.000 0.432 117 K N 0.499 120.904 120.400 0.008 0.000 2.152 117 K HA -0.246 4.074 4.320 0.000 0.000 0.206 117 K C 2.247 178.851 176.600 0.007 0.000 1.048 117 K CA 1.560 57.852 56.287 0.008 0.000 0.933 117 K CB 0.042 32.547 32.500 0.009 0.000 0.721 117 K HN 0.135 nan 8.250 nan 0.000 0.447 118 R N -0.026 120.478 120.500 0.007 0.000 2.055 118 R HA -0.020 4.320 4.340 0.000 0.000 0.228 118 R C 2.315 178.619 176.300 0.007 0.000 1.143 118 R CA 2.031 58.136 56.100 0.007 0.000 0.945 118 R CB -1.220 29.084 30.300 0.006 0.000 0.841 118 R HN 0.211 nan 8.270 nan 0.000 0.429 119 G N 0.492 109.296 108.800 0.007 0.000 2.479 119 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 119 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 119 G C 1.473 176.377 174.900 0.007 0.000 1.115 119 G CA 1.063 46.167 45.100 0.007 0.000 0.757 119 G HN 0.368 nan 8.290 nan 0.000 0.560 120 I N 0.297 120.872 120.570 0.007 0.000 2.333 120 I HA -0.046 4.124 4.170 0.000 0.000 0.246 120 I C 2.141 178.263 176.117 0.007 0.000 1.106 120 I CA 0.767 62.072 61.300 0.007 0.000 1.411 120 I CB -0.035 37.969 38.000 0.007 0.000 1.082 120 I HN 0.008 nan 8.210 nan 0.000 0.420 121 D N 0.385 120.789 120.400 0.007 0.000 2.117 121 D HA -0.124 4.516 4.640 0.000 0.000 0.198 121 D C 2.316 178.621 176.300 0.007 0.000 0.982 121 D CA 1.039 55.043 54.000 0.007 0.000 0.828 121 D CB -0.182 40.622 40.800 0.006 0.000 0.967 121 D HN 0.079 nan 8.370 nan 0.000 0.464 122 V N 1.605 121.524 119.914 0.007 0.000 2.216 122 V HA -0.270 3.850 4.120 0.000 0.000 0.242 122 V C 2.580 178.679 176.094 0.008 0.000 1.042 122 V CA 2.075 64.379 62.300 0.008 0.000 0.991 122 V CB -1.002 30.826 31.823 0.007 0.000 0.633 122 V HN 0.202 nan 8.190 nan 0.000 0.449 123 A N -0.720 122.105 122.820 0.008 0.000 1.971 123 A HA -0.337 3.983 4.320 0.000 0.000 0.222 123 A C 2.317 179.907 177.584 0.010 0.000 1.182 123 A CA 2.959 55.001 52.037 0.009 0.000 0.649 123 A CB -1.157 17.848 19.000 0.009 0.000 0.818 123 A HN 0.579 nan 8.150 nan 0.000 0.458 124 T N -0.240 114.320 114.554 0.009 0.000 2.737 124 T HA 0.051 4.401 4.350 0.000 0.000 0.265 124 T C 2.268 176.973 174.700 0.010 0.000 1.038 124 T CA 1.575 63.681 62.100 0.009 0.000 1.144 124 T CB -0.468 68.405 68.868 0.008 0.000 0.866 124 T HN 0.663 nan 8.240 nan 0.000 0.434 125 A N 1.974 124.800 122.820 0.009 0.000 1.908 125 A HA -0.144 4.176 4.320 0.000 0.000 0.218 125 A C 2.273 179.864 177.584 0.012 0.000 1.181 125 A CA 1.354 53.397 52.037 0.010 0.000 0.627 125 A CB -0.377 18.628 19.000 0.009 0.000 0.818 125 A HN 0.253 nan 8.150 nan 0.000 0.445 126 K N -0.356 120.051 120.400 0.012 0.000 2.152 126 K HA -0.088 4.232 4.320 0.000 0.000 0.206 126 K C 1.902 178.511 176.600 0.015 0.000 1.048 126 K CA 1.472 57.767 56.287 0.013 0.000 0.933 126 K CB -0.487 32.021 32.500 0.013 0.000 0.721 126 K HN 0.423 nan 8.250 nan 0.000 0.447 127 V N 0.463 120.386 119.914 0.015 0.000 2.599 127 V HA -0.100 4.020 4.120 0.000 0.000 0.245 127 V C 2.297 178.402 176.094 0.017 0.000 1.046 127 V CA 0.725 63.035 62.300 0.017 0.000 1.065 127 V CB -0.115 31.717 31.823 0.015 0.000 0.703 127 V HN -0.084 nan 8.190 nan 0.000 0.464 128 V N 0.707 120.629 119.914 0.015 0.000 2.828 128 V HA -0.257 3.863 4.120 0.000 0.000 0.260 128 V C 2.305 178.410 176.094 0.017 0.000 1.101 128 V CA 2.305 64.614 62.300 0.015 0.000 1.123 128 V CB -0.483 31.348 31.823 0.012 0.000 0.704 128 V HN 0.719 nan 8.190 nan 0.000 0.493 129 E N 0.447 120.658 120.200 0.018 0.000 2.079 129 E HA -0.024 4.326 4.350 0.000 0.000 0.191 129 E C 2.212 178.826 176.600 0.023 0.000 0.961 129 E CA 0.811 57.223 56.400 0.019 0.000 0.823 129 E CB -0.190 29.520 29.700 0.017 0.000 0.789 129 E HN 0.454 nan 8.360 nan 0.000 0.459 130 A N 0.909 123.744 122.820 0.024 0.000 2.186 130 A HA -0.132 4.188 4.320 0.000 0.000 0.219 130 A C 1.969 179.574 177.584 0.035 0.000 1.159 130 A CA 0.925 52.979 52.037 0.029 0.000 0.680 130 A CB -0.538 18.479 19.000 0.028 0.000 0.787 130 A HN 0.372 nan 8.150 nan 0.000 0.467 131 I N -0.824 119.766 120.570 0.032 0.000 2.270 131 I HA -0.148 4.022 4.170 0.000 0.000 0.239 131 I C 2.245 178.387 176.117 0.043 0.000 1.080 131 I CA 0.872 62.194 61.300 0.038 0.000 1.383 131 I CB -0.123 37.895 38.000 0.029 0.000 1.097 131 I HN 0.152 nan 8.210 nan 0.000 0.420 132 K N 0.579 121.000 120.400 0.035 0.000 2.044 132 K HA -0.176 4.144 4.320 0.000 0.000 0.210 132 K C 1.630 178.254 176.600 0.039 0.000 1.049 132 K CA 1.786 58.095 56.287 0.036 0.000 0.927 132 K CB -0.944 31.572 32.500 0.027 0.000 0.713 132 K HN 0.389 nan 8.250 nan 0.000 0.443 133 S N 0.117 115.838 115.700 0.035 0.000 3.305 133 S HA 0.319 4.789 4.470 0.000 0.000 0.248 133 S C 0.652 175.279 174.600 0.044 0.000 1.288 133 S CA 0.265 58.485 58.200 0.034 0.000 1.249 133 S CB -0.192 63.025 63.200 0.028 0.000 1.116 133 S HN 0.316 nan 8.310 nan 0.000 0.465 134 A N -0.596 122.258 122.820 0.057 0.000 2.418 134 A HA 0.638 4.958 4.320 0.000 0.000 0.204 134 A C 0.433 178.085 177.584 0.114 0.000 1.744 134 A CA 0.095 52.180 52.037 0.080 0.000 1.159 134 A CB -0.436 18.616 19.000 0.086 0.000 1.020 134 A HN 1.086 nan 8.150 nan 0.000 0.451 135 A N 1.167 124.044 122.820 0.095 0.000 2.276 135 A HA 0.647 4.967 4.320 0.000 0.000 0.300 135 A C 0.262 177.896 177.584 0.084 0.000 1.235 135 A CA -0.462 51.648 52.037 0.122 0.000 0.867 135 A CB 0.095 19.149 19.000 0.091 0.000 1.137 135 A HN 0.424 nan 8.150 nan 0.000 0.527 136 R N 2.869 123.422 120.500 0.089 0.000 2.489 136 R HA 0.257 4.597 4.340 0.000 0.000 0.287 136 R C -2.460 173.849 176.300 0.014 0.000 1.053 136 R CA -1.137 54.950 56.100 -0.021 0.000 1.036 136 R CB 0.127 30.317 30.300 -0.185 0.000 0.966 136 R HN 0.470 nan 8.270 nan 0.000 0.432 137 P HA 0.117 nan 4.420 nan 0.000 0.274 137 P C -0.784 176.518 177.300 0.002 0.000 1.246 137 P CA -0.397 62.706 63.100 0.005 0.000 0.795 137 P CB 0.754 32.452 31.700 -0.002 0.000 1.006 138 V N 2.261 122.180 119.914 0.009 0.000 2.439 138 V HA 0.244 4.364 4.120 0.000 0.000 0.277 138 V C 0.599 176.695 176.094 0.003 0.000 1.008 138 V CA -0.193 62.111 62.300 0.007 0.000 0.846 138 V CB 0.420 32.255 31.823 0.019 0.000 1.031 138 V HN 0.693 nan 8.190 nan 0.000 0.441 139 N N 1.932 120.630 118.700 -0.003 0.000 2.594 139 N HA 0.089 4.829 4.740 0.000 0.000 0.237 139 N C 0.412 175.917 175.510 -0.008 0.000 1.057 139 N CA -0.595 52.452 53.050 -0.005 0.000 0.883 139 N CB 0.398 38.881 38.487 -0.006 0.000 1.538 139 N HN 0.518 nan 8.380 nan 0.000 0.451 140 D N 1.355 121.749 120.400 -0.010 0.000 2.419 140 D HA 0.059 4.699 4.640 0.000 0.000 0.236 140 D C 0.397 176.690 176.300 -0.011 0.000 1.165 140 D CA 0.354 54.347 54.000 -0.011 0.000 0.882 140 D CB 1.630 42.422 40.800 -0.014 0.000 1.201 140 D HN 0.009 nan 8.370 nan 0.000 0.443 141 S N 0.286 115.978 115.700 -0.013 0.000 2.522 141 S HA -0.084 4.386 4.470 0.000 0.000 0.227 141 S C 1.795 176.386 174.600 -0.015 0.000 0.986 141 S CA 0.777 58.968 58.200 -0.016 0.000 0.929 141 S CB 0.096 63.285 63.200 -0.019 0.000 0.769 141 S HN 0.526 nan 8.310 nan 0.000 0.529 142 S N 1.122 116.814 115.700 -0.013 0.000 2.446 142 S HA 0.073 4.543 4.470 0.000 0.000 0.225 142 S C 1.466 176.062 174.600 -0.007 0.000 1.016 142 S CA 0.225 58.419 58.200 -0.011 0.000 0.943 142 S CB -0.180 63.013 63.200 -0.011 0.000 0.786 142 S HN 0.542 nan 8.310 nan 0.000 0.508 143 E N 1.356 121.552 120.200 -0.007 0.000 2.042 143 E HA 0.081 4.431 4.350 0.000 0.000 0.189 143 E C 1.906 178.508 176.600 0.004 0.000 0.974 143 E CA 0.701 57.100 56.400 -0.001 0.000 0.806 143 E CB -0.370 29.328 29.700 -0.004 0.000 0.769 143 E HN 0.216 nan 8.360 nan 0.000 0.451 144 V N 1.357 121.270 119.914 -0.001 0.000 2.828 144 V HA -0.231 3.889 4.120 0.000 0.000 0.260 144 V C 1.930 178.020 176.094 -0.007 0.000 1.101 144 V CA 1.768 64.066 62.300 -0.002 0.000 1.123 144 V CB -0.496 31.323 31.823 -0.008 0.000 0.704 144 V HN 0.341 nan 8.190 nan 0.000 0.493 145 A N -0.975 121.840 122.820 -0.009 0.000 2.169 145 A HA 0.013 4.333 4.320 0.000 0.000 0.210 145 A C 2.043 179.625 177.584 -0.002 0.000 1.168 145 A CA 0.854 52.883 52.037 -0.014 0.000 0.813 145 A CB -0.025 18.962 19.000 -0.022 0.000 0.861 145 A HN 0.513 nan 8.150 nan 0.000 0.481 146 Q N -0.563 119.242 119.800 0.007 0.000 2.250 146 Q HA 0.064 4.404 4.340 0.000 0.000 0.200 146 Q C 1.400 177.417 176.000 0.028 0.000 0.941 146 Q CA 1.593 57.407 55.803 0.019 0.000 0.872 146 Q CB -0.065 28.686 28.738 0.022 0.000 0.965 146 Q HN 0.236 nan 8.270 nan 0.000 0.480 147 V N 0.026 119.956 119.914 0.027 0.000 2.951 147 V HA 0.047 4.167 4.120 0.000 0.000 0.255 147 V C 1.899 178.005 176.094 0.021 0.000 1.088 147 V CA 1.473 63.792 62.300 0.032 0.000 1.109 147 V CB -0.089 31.754 31.823 0.035 0.000 0.724 147 V HN 0.566 nan 8.190 nan 0.000 0.471 148 G N -0.802 108.005 108.800 0.011 0.000 2.464 148 G HA2 -0.133 3.827 3.960 0.000 0.000 0.217 148 G HA3 -0.133 3.827 3.960 0.000 0.000 0.217 148 G C 1.660 176.565 174.900 0.010 0.000 1.138 148 G CA 1.223 46.325 45.100 0.004 0.000 0.793 148 G HN 0.437 nan 8.290 nan 0.000 0.539 149 T N 1.136 115.698 114.554 0.014 0.000 2.770 149 T HA 0.062 4.412 4.350 0.000 0.000 0.258 149 T C 2.409 177.125 174.700 0.027 0.000 1.039 149 T CA 0.474 62.588 62.100 0.023 0.000 1.143 149 T CB -0.118 68.764 68.868 0.025 0.000 0.866 149 T HN 0.176 nan 8.240 nan 0.000 0.428 150 I N 1.201 121.787 120.570 0.027 0.000 2.194 150 I HA -0.185 3.985 4.170 0.000 0.000 0.246 150 I C 2.395 178.525 176.117 0.020 0.000 1.093 150 I CA 1.038 62.354 61.300 0.027 0.000 1.355 150 I CB -0.330 37.691 38.000 0.034 0.000 1.046 150 I HN 0.153 nan 8.210 nan 0.000 0.413 151 S N 0.136 115.847 115.700 0.019 0.000 2.595 151 S HA 0.045 4.515 4.470 0.000 0.000 0.235 151 S C 1.294 175.904 174.600 0.016 0.000 0.974 151 S CA 0.906 59.114 58.200 0.015 0.000 0.942 151 S CB -0.141 63.068 63.200 0.014 0.000 0.766 151 S HN 0.519 nan 8.310 nan 0.000 0.536 152 A N 0.834 123.666 122.820 0.021 0.000 2.631 152 A HA 0.436 4.756 4.320 0.000 0.000 0.294 152 A C 0.513 178.112 177.584 0.026 0.000 1.156 152 A CA -0.479 51.573 52.037 0.026 0.000 0.963 152 A CB -0.413 18.609 19.000 0.036 0.000 1.202 152 A HN 0.493 nan 8.150 nan 0.000 0.523 153 N N -1.182 117.529 118.700 0.019 0.000 2.713 153 N HA -0.255 4.485 4.740 0.000 0.000 0.251 153 N C 0.821 176.343 175.510 0.020 0.000 1.117 153 N CA 1.026 54.086 53.050 0.015 0.000 0.770 153 N CB -0.866 37.628 38.487 0.011 0.000 1.137 153 N HN 1.393 nan 8.380 nan 0.000 0.566 154 G N -0.594 108.222 108.800 0.027 0.000 2.192 154 G HA2 -0.229 3.731 3.960 0.000 0.000 0.193 154 G HA3 -0.229 3.731 3.960 0.000 0.000 0.193 154 G C -0.348 174.578 174.900 0.043 0.000 0.999 154 G CA -0.185 44.934 45.100 0.032 0.000 0.659 154 G HN 0.349 nan 8.290 nan 0.000 0.503 155 E N 1.968 122.200 120.200 0.053 0.000 1.774 155 E HA 0.246 4.596 4.350 0.000 0.000 0.265 155 E C 1.618 178.277 176.600 0.100 0.000 1.207 155 E CA 0.529 56.980 56.400 0.085 0.000 1.054 155 E CB 0.133 29.892 29.700 0.098 0.000 1.074 155 E HN 0.519 nan 8.360 nan 0.000 0.433 156 S N 1.759 117.514 115.700 0.092 0.000 2.465 156 S HA -0.195 4.275 4.470 0.000 0.000 0.241 156 S C 1.530 176.189 174.600 0.099 0.000 1.000 156 S CA 0.513 58.759 58.200 0.077 0.000 0.964 156 S CB -0.229 63.012 63.200 0.067 0.000 0.763 156 S HN 0.539 nan 8.310 nan 0.000 0.512 157 F N 2.123 122.075 119.950 0.003 0.000 2.163 157 F HA 0.159 4.686 4.527 0.000 0.000 0.297 157 F C 1.733 177.534 175.800 0.002 0.000 1.094 157 F CA 0.868 58.869 58.000 0.002 0.000 1.290 157 F CB -0.193 38.808 39.000 0.001 0.000 1.017 157 F HN 0.100 nan 8.300 nan 0.000 0.483 158 I N -0.228 120.374 120.570 0.054 0.000 2.716 158 I HA -0.054 4.116 4.170 0.000 0.000 0.259 158 I C 2.626 178.699 176.117 -0.073 0.000 1.172 158 I CA 0.922 62.200 61.300 -0.037 0.000 1.478 158 I CB -1.087 36.954 38.000 0.068 0.000 1.104 158 I HN 0.250 nan 8.210 nan 0.000 0.439 159 G N 0.037 108.813 108.800 -0.039 0.000 2.422 159 G HA2 -0.227 3.733 3.960 0.000 0.000 0.218 159 G HA3 -0.227 3.733 3.960 0.000 0.000 0.218 159 G C 1.640 176.498 174.900 -0.070 0.000 1.146 159 G CA 0.338 45.416 45.100 -0.035 0.000 0.769 159 G HN 0.263 nan 8.290 nan 0.000 0.547 160 Q N -0.627 119.103 119.800 -0.116 0.000 2.163 160 Q HA -0.012 4.328 4.340 0.000 0.000 0.198 160 Q C 2.651 178.544 176.000 -0.179 0.000 0.954 160 Q CA 0.938 56.661 55.803 -0.134 0.000 0.851 160 Q CB -0.066 28.585 28.738 -0.145 0.000 0.928 160 Q HN 0.405 nan 8.270 nan 0.000 0.459 161 Q N 0.695 120.328 119.800 -0.279 0.000 2.077 161 Q HA -0.116 4.224 4.340 0.000 0.000 0.206 161 Q C 1.930 177.844 176.000 -0.143 0.000 0.989 161 Q CA 1.549 57.189 55.803 -0.271 0.000 0.853 161 Q CB -0.264 28.264 28.738 -0.350 0.000 0.907 161 Q HN 0.398 nan 8.270 nan 0.000 0.418 162 I N -0.508 119.999 120.570 -0.106 0.000 2.286 162 I HA -0.215 3.955 4.170 0.000 0.000 0.245 162 I C 2.136 178.220 176.117 -0.055 0.000 1.104 162 I CA 0.906 62.168 61.300 -0.063 0.000 1.397 162 I CB -0.464 37.511 38.000 -0.042 0.000 1.072 162 I HN 0.195 nan 8.210 nan 0.000 0.417 163 A N 0.320 123.105 122.820 -0.058 0.000 1.917 163 A HA -0.306 4.014 4.320 0.000 0.000 0.219 163 A C 2.210 179.766 177.584 -0.047 0.000 1.182 163 A CA 2.269 54.278 52.037 -0.046 0.000 0.633 163 A CB -0.678 18.295 19.000 -0.045 0.000 0.819 163 A HN 0.462 nan 8.150 nan 0.000 0.448 164 E N -0.296 119.866 120.200 -0.063 0.000 2.012 164 E HA -0.092 4.258 4.350 0.000 0.000 0.197 164 E C 2.211 178.784 176.600 -0.045 0.000 1.007 164 E CA 1.508 57.874 56.400 -0.057 0.000 0.816 164 E CB -0.412 29.244 29.700 -0.074 0.000 0.762 164 E HN 0.500 nan 8.360 nan 0.000 0.451 165 A N 0.265 123.057 122.820 -0.048 0.000 1.958 165 A HA -0.276 4.044 4.320 0.000 0.000 0.221 165 A C 2.246 179.812 177.584 -0.030 0.000 1.178 165 A CA 2.097 54.111 52.037 -0.037 0.000 0.642 165 A CB -0.638 18.340 19.000 -0.037 0.000 0.816 165 A HN 0.434 nan 8.150 nan 0.000 0.453 166 M N -1.583 117.999 119.600 -0.030 0.000 2.156 166 M HA -0.099 4.381 4.480 0.000 0.000 0.264 166 M C 2.096 178.383 176.300 -0.021 0.000 1.067 166 M CA 1.303 56.589 55.300 -0.023 0.000 1.131 166 M CB 0.021 32.609 32.600 -0.021 0.000 1.368 166 M HN 0.453 nan 8.290 nan 0.000 0.416 167 Q N -0.507 119.279 119.800 -0.024 0.000 2.431 167 Q HA -0.075 4.265 4.340 0.000 0.000 0.210 167 Q C 1.084 177.072 176.000 -0.020 0.000 0.958 167 Q CA 0.529 56.319 55.803 -0.021 0.000 0.957 167 Q CB 0.260 28.984 28.738 -0.023 0.000 1.007 167 Q HN 0.296 nan 8.270 nan 0.000 0.511 168 R N -1.801 118.687 120.500 -0.021 0.000 2.435 168 R HA 0.117 4.457 4.340 0.000 0.000 0.221 168 R C 0.574 176.863 176.300 -0.018 0.000 0.885 168 R CA 0.445 56.533 56.100 -0.019 0.000 1.018 168 R CB 1.237 31.524 30.300 -0.022 0.000 1.259 168 R HN 0.010 nan 8.270 nan 0.000 0.597 169 V N 0.004 119.907 119.914 -0.018 0.000 3.070 169 V HA 0.468 4.588 4.120 0.000 0.000 0.355 169 V C 0.054 176.139 176.094 -0.015 0.000 1.400 169 V CA -0.186 62.104 62.300 -0.017 0.000 1.170 169 V CB 0.389 32.200 31.823 -0.020 0.000 1.169 169 V HN 0.399 nan 8.190 nan 0.000 0.554 170 G N 1.620 110.412 108.800 -0.014 0.000 2.757 170 G HA2 -0.227 3.733 3.960 0.000 0.000 0.686 170 G HA3 -0.227 3.733 3.960 0.000 0.000 0.686 170 G C 0.252 175.145 174.900 -0.011 0.000 1.452 170 G CA 0.015 45.109 45.100 -0.011 0.000 0.922 170 G HN 0.255 nan 8.290 nan 0.000 0.588 171 N N 0.687 119.382 118.700 -0.009 0.000 2.334 171 N HA -0.063 4.677 4.740 0.000 0.000 0.187 171 N C 1.204 176.710 175.510 -0.006 0.000 1.016 171 N CA 1.782 54.827 53.050 -0.007 0.000 0.879 171 N CB 0.088 38.572 38.487 -0.005 0.000 0.965 171 N HN 0.755 nan 8.380 nan 0.000 0.438 172 E N -0.481 119.716 120.200 -0.006 0.000 3.582 172 E HA 0.286 4.636 4.350 0.000 0.000 0.217 172 E C 0.593 177.188 176.600 -0.008 0.000 1.092 172 E CA -0.314 56.084 56.400 -0.005 0.000 1.365 172 E CB 0.489 30.189 29.700 -0.001 0.000 1.278 172 E HN 0.152 nan 8.360 nan 0.000 0.439 173 G N 0.458 109.251 108.800 -0.012 0.000 2.829 173 G HA2 0.310 4.270 3.960 0.000 0.000 0.173 173 G HA3 0.310 4.270 3.960 0.000 0.000 0.173 173 G C -0.324 174.564 174.900 -0.021 0.000 1.476 173 G CA -0.257 44.834 45.100 -0.016 0.000 1.072 173 G HN 0.163 nan 8.290 nan 0.000 0.577 174 V N 0.656 120.554 119.914 -0.026 0.000 2.538 174 V HA 0.505 4.625 4.120 0.000 0.000 0.265 174 V C -0.738 175.337 176.094 -0.031 0.000 0.977 174 V CA -0.669 61.611 62.300 -0.033 0.000 0.852 174 V CB 0.052 31.847 31.823 -0.046 0.000 1.058 174 V HN 0.432 nan 8.190 nan 0.000 0.462 175 I N 4.396 124.951 120.570 -0.025 0.000 2.713 175 I HA 0.594 4.764 4.170 0.000 0.000 0.300 175 I C 0.320 176.424 176.117 -0.021 0.000 1.009 175 I CA -0.080 61.206 61.300 -0.023 0.000 1.305 175 I CB 1.943 39.931 38.000 -0.020 0.000 1.430 175 I HN 0.489 nan 8.210 nan 0.000 0.546 176 T N 3.746 118.289 114.554 -0.019 0.000 3.223 176 T HA 0.132 4.482 4.350 0.000 0.000 0.334 176 T C -0.546 174.148 174.700 -0.009 0.000 0.940 176 T CA -0.350 61.741 62.100 -0.015 0.000 1.272 176 T CB 0.793 69.650 68.868 -0.020 0.000 0.982 176 T HN 0.384 nan 8.240 nan 0.000 0.512 177 V N 2.772 122.684 119.914 -0.004 0.000 2.694 177 V HA 0.376 4.496 4.120 0.000 0.000 0.306 177 V C -0.080 176.017 176.094 0.005 0.000 1.054 177 V CA 0.956 63.257 62.300 0.002 0.000 1.161 177 V CB 0.796 32.623 31.823 0.007 0.000 0.916 177 V HN 0.842 nan 8.190 nan 0.000 0.490 178 E N 3.422 123.627 120.200 0.008 0.000 2.408 178 E HA 0.446 4.796 4.350 0.000 0.000 0.275 178 E C -1.140 175.468 176.600 0.014 0.000 0.935 178 E CA -0.820 55.585 56.400 0.009 0.000 0.775 178 E CB 2.028 31.730 29.700 0.004 0.000 1.277 178 E HN 0.835 nan 8.360 nan 0.000 0.455 179 E N 1.057 121.264 120.200 0.013 0.000 2.373 179 E HA 0.183 4.533 4.350 0.000 0.000 0.263 179 E C -0.248 176.360 176.600 0.013 0.000 1.073 179 E CA -0.261 56.148 56.400 0.015 0.000 0.894 179 E CB 0.827 30.534 29.700 0.011 0.000 1.008 179 E HN 0.226 nan 8.360 nan 0.000 0.420 180 N N 0.185 118.894 118.700 0.016 0.000 3.223 180 N HA 0.232 4.972 4.740 0.000 0.000 0.350 180 N C 0.142 175.658 175.510 0.009 0.000 1.425 180 N CA -0.344 52.714 53.050 0.014 0.000 0.668 180 N CB 0.788 39.287 38.487 0.020 0.000 1.435 180 N HN 0.212 nan 8.380 nan 0.000 0.569 181 K N -0.545 119.860 120.400 0.009 0.000 2.758 181 K HA 0.370 4.690 4.320 0.000 0.000 0.247 181 K C 1.067 177.669 176.600 0.004 0.000 1.155 181 K CA -0.155 56.135 56.287 0.005 0.000 1.011 181 K CB -1.047 31.456 32.500 0.004 0.000 1.633 181 K HN 0.478 nan 8.250 nan 0.000 0.438 182 G N 1.575 110.377 108.800 0.004 0.000 2.553 182 G HA2 0.289 4.249 3.960 0.000 0.000 0.278 182 G HA3 0.289 4.249 3.960 0.000 0.000 0.278 182 G C -0.006 174.895 174.900 0.002 0.000 1.349 182 G CA -0.542 44.559 45.100 0.001 0.000 1.037 182 G HN 0.135 nan 8.290 nan 0.000 0.508 183 M N 1.626 121.223 119.600 -0.005 0.000 3.709 183 M HA 0.224 4.704 4.480 0.000 0.000 0.197 183 M C -0.190 176.110 176.300 0.001 0.000 1.511 183 M CA 0.389 55.681 55.300 -0.014 0.000 1.688 183 M CB -0.421 32.160 32.600 -0.031 0.000 1.109 183 M HN 0.402 nan 8.290 nan 0.000 0.561 184 E N -0.233 119.981 120.200 0.022 0.000 2.241 184 E HA 0.443 4.793 4.350 0.000 0.000 0.263 184 E C -1.362 175.282 176.600 0.074 0.000 0.882 184 E CA -0.582 55.845 56.400 0.045 0.000 0.769 184 E CB 1.206 30.925 29.700 0.032 0.000 1.185 184 E HN 0.157 nan 8.360 nan 0.000 0.415 185 T N 3.101 117.734 114.554 0.132 0.000 2.771 185 T HA 0.453 4.803 4.350 0.000 0.000 0.281 185 T C -0.297 174.462 174.700 0.098 0.000 0.982 185 T CA -0.739 61.457 62.100 0.159 0.000 0.978 185 T CB 1.011 70.090 68.868 0.351 0.000 0.930 185 T HN 0.569 nan 8.240 nan 0.000 0.447 186 E N 0.603 120.833 120.200 0.050 0.000 2.408 186 E HA 0.637 4.987 4.350 0.000 0.000 0.275 186 E C -1.529 175.070 176.600 -0.001 0.000 0.935 186 E CA -1.271 55.141 56.400 0.019 0.000 0.775 186 E CB 1.670 31.381 29.700 0.019 0.000 1.277 186 E HN 0.244 nan 8.360 nan 0.000 0.455 187 V N 1.540 121.445 119.914 -0.015 0.000 2.235 187 V HA 0.236 4.356 4.120 0.000 0.000 0.266 187 V C -0.126 175.957 176.094 -0.017 0.000 1.055 187 V CA -0.598 61.688 62.300 -0.022 0.000 0.844 187 V CB 0.105 31.905 31.823 -0.038 0.000 1.097 187 V HN 0.639 nan 8.190 nan 0.000 0.453 188 E N 1.662 121.855 120.200 -0.012 0.000 2.369 188 E HA 0.463 4.813 4.350 0.000 0.000 0.255 188 E C -0.668 175.923 176.600 -0.014 0.000 1.172 188 E CA -0.353 56.040 56.400 -0.011 0.000 0.932 188 E CB 1.945 31.640 29.700 -0.008 0.000 1.040 188 E HN 0.388 nan 8.360 nan 0.000 0.454 189 V N 2.849 122.754 119.914 -0.014 0.000 2.384 189 V HA 0.102 4.222 4.120 0.000 0.000 0.257 189 V C 0.042 176.127 176.094 -0.016 0.000 0.969 189 V CA -0.479 61.811 62.300 -0.017 0.000 0.910 189 V CB 0.498 32.311 31.823 -0.016 0.000 1.150 189 V HN 0.391 nan 8.190 nan 0.000 0.481 190 V N 0.894 120.798 119.914 -0.017 0.000 3.843 190 V HA 0.200 4.320 4.120 0.000 0.000 0.289 190 V C 0.629 176.711 176.094 -0.021 0.000 1.065 190 V CA -0.424 61.866 62.300 -0.017 0.000 1.079 190 V CB 0.541 32.353 31.823 -0.018 0.000 1.192 190 V HN 0.703 nan 8.190 nan 0.000 0.464 191 E N 1.427 121.614 120.200 -0.020 0.000 2.063 191 E HA 0.595 4.945 4.350 0.000 0.000 0.265 191 E C 0.040 176.622 176.600 -0.031 0.000 0.919 191 E CA 0.015 56.402 56.400 -0.023 0.000 0.756 191 E CB 1.372 31.063 29.700 -0.015 0.000 1.120 191 E HN 0.859 nan 8.360 nan 0.000 0.414 192 G N 1.455 110.228 108.800 -0.046 0.000 2.866 192 G HA2 0.710 4.670 3.960 0.000 0.000 0.289 192 G HA3 0.710 4.670 3.960 0.000 0.000 0.289 192 G C -0.949 173.891 174.900 -0.099 0.000 1.396 192 G CA -0.572 44.487 45.100 -0.068 0.000 0.848 192 G HN 0.350 nan 8.290 nan 0.000 0.515 193 M N -0.766 118.735 119.600 -0.166 0.000 2.745 193 M HA 0.605 5.085 4.480 0.000 0.000 0.290 193 M C -1.658 174.420 176.300 -0.370 0.000 1.262 193 M CA -0.808 54.346 55.300 -0.243 0.000 0.795 193 M CB 2.753 35.189 32.600 -0.273 0.000 1.758 193 M HN 0.484 nan 8.290 nan 0.000 0.461 194 Q N 2.127 121.672 119.800 -0.425 0.000 2.759 194 Q HA 0.265 4.605 4.340 0.000 0.000 0.225 194 Q C -1.866 173.951 176.000 -0.306 0.000 0.823 194 Q CA -0.205 55.354 55.803 -0.406 0.000 0.828 194 Q CB 0.944 29.569 28.738 -0.189 0.000 1.425 194 Q HN 0.582 nan 8.270 nan 0.000 0.449 195 F N 1.226 121.160 119.950 -0.026 0.000 2.313 195 F HA 0.137 4.664 4.527 -0.000 0.000 0.288 195 F C 1.509 177.292 175.800 -0.029 0.000 1.274 195 F CA 0.062 58.040 58.000 -0.036 0.000 1.241 195 F CB 0.306 39.280 39.000 -0.044 0.000 1.409 195 F HN 0.393 nan 8.300 nan 0.000 0.511 196 D N -0.269 120.250 120.400 0.199 0.000 2.593 196 D HA 0.203 4.843 4.640 0.000 0.000 0.241 196 D C -0.117 176.228 176.300 0.075 0.000 1.257 196 D CA 0.150 54.211 54.000 0.101 0.000 0.828 196 D CB 0.298 41.151 40.800 0.089 0.000 1.049 196 D HN 0.329 nan 8.370 nan 0.000 0.490 197 R N -0.932 119.623 120.500 0.091 0.000 2.854 197 R HA 0.616 4.956 4.340 0.000 0.000 0.271 197 R C 0.386 176.686 176.300 0.000 0.000 0.994 197 R CA -0.638 55.475 56.100 0.022 0.000 0.945 197 R CB 2.230 32.523 30.300 -0.012 0.000 1.194 197 R HN 0.007 nan 8.270 nan 0.000 0.476 198 G N 0.332 109.073 108.800 -0.098 0.000 3.134 198 G HA2 0.283 4.243 3.960 0.000 0.000 0.158 198 G HA3 0.283 4.243 3.960 0.000 0.000 0.158 198 G C -0.983 173.830 174.900 -0.145 0.000 1.334 198 G CA -0.241 44.733 45.100 -0.210 0.000 1.001 198 G HN 0.501 nan 8.290 nan 0.000 0.600 199 Y N -1.683 118.617 120.300 0.000 0.000 2.518 199 Y HA 0.675 5.225 4.550 0.000 0.000 0.332 199 Y C 1.079 176.936 175.900 -0.071 0.000 1.276 199 Y CA -1.306 56.771 58.100 -0.038 0.000 1.418 199 Y CB 0.522 38.981 38.460 -0.002 0.000 1.527 199 Y HN 0.108 nan 8.280 nan 0.000 0.549 200 L N 0.308 121.618 121.223 0.144 0.000 2.425 200 L HA 0.220 4.560 4.340 0.000 0.000 0.215 200 L C 0.401 177.340 176.870 0.115 0.000 1.065 200 L CA 0.996 55.863 54.840 0.045 0.000 0.842 200 L CB -0.400 41.599 42.059 -0.101 0.000 1.033 200 L HN 0.813 nan 8.230 nan 0.000 0.474 201 S N -0.579 115.192 115.700 0.118 0.000 2.547 201 S HA 0.477 4.947 4.470 0.000 0.000 0.281 201 S C -2.124 172.428 174.600 -0.079 0.000 1.118 201 S CA -1.030 57.246 58.200 0.126 0.000 0.947 201 S CB 2.451 65.827 63.200 0.292 0.000 1.053 201 S HN -0.160 nan 8.310 nan 0.000 0.482 202 P HA -0.093 nan 4.420 nan 0.000 0.218 202 P C 0.726 177.770 177.300 -0.427 0.000 1.149 202 P CA 1.165 63.968 63.100 -0.495 0.000 0.817 202 P CB -0.324 31.100 31.700 -0.459 0.000 0.785 203 Y N -2.358 117.927 120.300 -0.026 0.000 2.639 203 Y HA 0.029 4.579 4.550 0.000 0.000 0.297 203 Y C 2.066 177.949 175.900 -0.029 0.000 1.151 203 Y CA 0.337 58.427 58.100 -0.016 0.000 1.335 203 Y CB -1.466 37.007 38.460 0.023 0.000 0.994 203 Y HN -0.117 nan 8.280 nan 0.000 0.548 204 F N -0.673 119.224 119.950 -0.088 0.000 2.797 204 F HA 0.141 4.668 4.527 0.000 0.000 0.302 204 F C 0.579 176.267 175.800 -0.186 0.000 1.130 204 F CA -0.341 57.598 58.000 -0.101 0.000 1.387 204 F CB 0.346 39.296 39.000 -0.084 0.000 1.107 204 F HN -0.296 nan 8.300 nan 0.000 0.577 205 V N 0.381 120.198 119.914 -0.161 0.000 2.567 205 V HA 0.092 4.212 4.120 0.000 0.000 0.289 205 V C 0.777 176.816 176.094 -0.091 0.000 1.049 205 V CA -0.293 61.899 62.300 -0.180 0.000 0.969 205 V CB 1.274 32.918 31.823 -0.298 0.000 0.995 205 V HN 0.207 nan 8.190 nan 0.000 0.471 206 T N 0.903 115.427 114.554 -0.050 0.000 3.284 206 T HA 0.075 4.425 4.350 0.000 0.000 0.249 206 T C 0.610 175.299 174.700 -0.019 0.000 0.944 206 T CA -0.509 61.570 62.100 -0.034 0.000 0.919 206 T CB -0.979 67.875 68.868 -0.023 0.000 1.089 206 T HN 0.587 nan 8.240 nan 0.000 0.576 207 N N 2.108 120.794 118.700 -0.023 0.000 1.923 207 N HA -0.074 4.666 4.740 0.000 0.000 0.305 207 N C 0.896 176.407 175.510 0.002 0.000 1.339 207 N CA 0.473 53.519 53.050 -0.006 0.000 0.825 207 N CB 0.096 38.576 38.487 -0.012 0.000 1.095 207 N HN 0.518 nan 8.380 nan 0.000 0.498 208 A N 3.109 125.934 122.820 0.009 0.000 2.055 208 A HA 0.133 4.453 4.320 0.000 0.000 0.205 208 A C 1.338 178.931 177.584 0.015 0.000 1.235 208 A CA 0.463 52.506 52.037 0.011 0.000 0.822 208 A CB 0.463 19.469 19.000 0.010 0.000 0.903 208 A HN 0.726 nan 8.150 nan 0.000 0.473 209 D N -2.025 118.386 120.400 0.018 0.000 2.017 209 D HA 0.182 4.822 4.640 0.000 0.000 0.336 209 D C -0.277 176.036 176.300 0.022 0.000 1.104 209 D CA 0.457 54.468 54.000 0.019 0.000 0.965 209 D CB 0.906 41.717 40.800 0.018 0.000 1.864 209 D HN 0.181 nan 8.370 nan 0.000 0.538 210 K N 0.093 120.509 120.400 0.027 0.000 2.444 210 K HA 0.421 4.741 4.320 0.000 0.000 0.252 210 K C -0.682 175.948 176.600 0.050 0.000 0.993 210 K CA -0.656 55.653 56.287 0.036 0.000 0.847 210 K CB 2.132 34.654 32.500 0.037 0.000 1.340 210 K HN -0.215 nan 8.250 nan 0.000 0.446 211 M N 2.815 122.458 119.600 0.072 0.000 3.447 211 M HA 0.210 4.690 4.480 0.000 0.000 0.217 211 M C -1.250 175.163 176.300 0.189 0.000 1.597 211 M CA 0.629 55.996 55.300 0.112 0.000 1.695 211 M CB -1.029 31.674 32.600 0.171 0.000 1.196 211 M HN 0.282 nan 8.290 nan 0.000 0.538 212 I N 0.753 121.397 120.570 0.124 0.000 2.499 212 I HA 0.564 4.734 4.170 0.000 0.000 0.288 212 I C -0.122 176.056 176.117 0.101 0.000 1.048 212 I CA -1.084 60.301 61.300 0.142 0.000 1.062 212 I CB 1.907 39.961 38.000 0.090 0.000 1.238 212 I HN 0.307 nan 8.210 nan 0.000 0.426 213 A N 6.077 128.979 122.820 0.135 0.000 2.269 213 A HA 0.492 4.812 4.320 0.000 0.000 0.302 213 A C -0.079 177.553 177.584 0.080 0.000 1.266 213 A CA -0.469 51.625 52.037 0.094 0.000 0.894 213 A CB 0.165 19.247 19.000 0.136 0.000 1.147 213 A HN 0.666 nan 8.150 nan 0.000 0.537 214 E N 2.943 123.171 120.200 0.047 0.000 2.109 214 E HA 0.434 4.784 4.350 0.000 0.000 0.278 214 E C -1.526 175.089 176.600 0.024 0.000 0.954 214 E CA -0.411 56.009 56.400 0.033 0.000 0.779 214 E CB 1.664 31.376 29.700 0.020 0.000 1.093 214 E HN 0.453 nan 8.360 nan 0.000 0.401 215 L N 3.782 125.020 121.223 0.025 0.000 2.342 215 L HA 0.127 4.467 4.340 0.000 0.000 0.276 215 L C -0.004 176.862 176.870 -0.007 0.000 0.997 215 L CA -0.491 54.356 54.840 0.012 0.000 0.838 215 L CB 1.266 43.344 42.059 0.033 0.000 1.224 215 L HN 0.334 nan 8.230 nan 0.000 0.416 216 E N 3.295 123.481 120.200 -0.023 0.000 2.194 216 E HA 0.134 4.484 4.350 0.000 0.000 0.284 216 E C -0.641 175.921 176.600 -0.063 0.000 1.035 216 E CA -0.490 55.890 56.400 -0.034 0.000 0.836 216 E CB 0.993 30.675 29.700 -0.030 0.000 1.070 216 E HN 0.493 nan 8.360 nan 0.000 0.401 217 D N 1.183 121.542 120.400 -0.068 0.000 2.927 217 D HA -0.173 4.467 4.640 0.000 0.000 0.236 217 D C -0.477 175.706 176.300 -0.195 0.000 1.163 217 D CA 1.038 54.971 54.000 -0.111 0.000 0.801 217 D CB -0.552 40.182 40.800 -0.110 0.000 0.975 217 D HN 0.670 nan 8.370 nan 0.000 0.413 218 A N 0.987 123.718 122.820 -0.148 0.000 2.239 218 A HA 0.596 4.916 4.320 0.000 0.000 0.303 218 A C -0.349 177.120 177.584 -0.192 0.000 1.114 218 A CA -0.389 51.544 52.037 -0.174 0.000 0.871 218 A CB 0.742 19.724 19.000 -0.030 0.000 1.201 218 A HN 0.308 nan 8.150 nan 0.000 0.506 219 Y N 0.767 121.087 120.300 0.034 0.000 2.504 219 Y HA 0.284 4.834 4.550 0.000 0.000 0.339 219 Y C -0.083 175.833 175.900 0.027 0.000 0.974 219 Y CA -0.714 57.402 58.100 0.027 0.000 1.232 219 Y CB 0.817 39.291 38.460 0.024 0.000 1.108 219 Y HN 0.274 nan 8.280 nan 0.000 0.509 220 I N 6.745 127.429 120.570 0.190 0.000 2.347 220 I HA 0.127 4.297 4.170 0.000 0.000 0.294 220 I C -0.150 176.012 176.117 0.076 0.000 1.090 220 I CA -0.299 61.070 61.300 0.116 0.000 1.314 220 I CB -0.654 37.409 38.000 0.104 0.000 1.423 220 I HN 0.477 nan 8.210 nan 0.000 0.503 221 L N 6.537 127.777 121.223 0.029 0.000 2.301 221 L HA 1.022 5.362 4.340 0.000 0.000 0.264 221 L C -0.916 175.890 176.870 -0.106 0.000 1.016 221 L CA -0.993 53.828 54.840 -0.031 0.000 0.821 221 L CB 2.230 44.261 42.059 -0.046 0.000 1.346 221 L HN 0.443 nan 8.230 nan 0.000 0.429 222 L N -1.093 120.042 121.223 -0.147 0.000 2.703 222 L HA 0.660 5.000 4.340 0.000 0.000 0.257 222 L C -1.077 175.711 176.870 -0.137 0.000 0.923 222 L CA -0.673 54.039 54.840 -0.212 0.000 0.936 222 L CB 1.489 43.473 42.059 -0.125 0.000 1.482 222 L HN 0.995 nan 8.230 nan 0.000 0.432 223 H N -0.554 118.499 119.070 -0.029 0.000 2.977 223 H HA 0.507 5.063 4.556 0.000 0.000 0.350 223 H C -1.022 174.288 175.328 -0.031 0.000 1.238 223 H CA -0.816 55.217 56.048 -0.025 0.000 1.124 223 H CB 2.330 32.081 29.762 -0.018 0.000 1.866 223 H HN 0.679 nan 8.280 nan 0.000 0.550 224 E N 0.532 120.832 120.200 0.168 0.000 2.476 224 E HA 0.037 4.387 4.350 0.000 0.000 0.191 224 E C -0.018 176.608 176.600 0.044 0.000 1.064 224 E CA 0.197 56.644 56.400 0.079 0.000 0.866 224 E CB 0.376 30.094 29.700 0.030 0.000 0.952 224 E HN 0.506 nan 8.360 nan 0.000 0.492 225 K N -0.153 120.246 120.400 -0.002 0.000 2.552 225 K HA 0.408 4.728 4.320 0.000 0.000 0.288 225 K C 0.611 177.199 176.600 -0.021 0.000 0.976 225 K CA -0.525 55.677 56.287 -0.143 0.000 1.407 225 K CB 0.794 33.048 32.500 -0.410 0.000 1.832 225 K HN -0.269 nan 8.250 nan 0.000 0.806 226 K N -0.657 119.694 120.400 -0.082 0.000 2.137 226 K HA 0.408 4.728 4.320 0.000 0.000 0.251 226 K C -0.769 175.902 176.600 0.118 0.000 1.048 226 K CA -0.848 55.481 56.287 0.069 0.000 0.873 226 K CB 0.636 33.147 32.500 0.019 0.000 1.442 226 K HN 0.080 nan 8.250 nan 0.000 0.467 227 L N 1.840 123.119 121.223 0.093 0.000 3.030 227 L HA 0.166 4.506 4.340 0.000 0.000 0.252 227 L C 0.924 177.818 176.870 0.040 0.000 1.316 227 L CA -0.007 54.884 54.840 0.084 0.000 0.975 227 L CB 0.277 42.379 42.059 0.071 0.000 1.357 227 L HN 0.665 nan 8.230 nan 0.000 0.534 228 S N -1.671 114.039 115.700 0.017 0.000 2.436 228 S HA -0.085 4.385 4.470 0.000 0.000 0.208 228 S C 1.104 175.711 174.600 0.013 0.000 1.063 228 S CA 0.733 58.937 58.200 0.008 0.000 1.120 228 S CB -0.429 62.766 63.200 -0.008 0.000 1.053 228 S HN 0.441 nan 8.310 nan 0.000 0.407 229 S N 0.797 116.501 115.700 0.006 0.000 2.474 229 S HA 0.333 4.803 4.470 0.000 0.000 0.276 229 S C 0.294 174.907 174.600 0.020 0.000 1.227 229 S CA -0.790 57.416 58.200 0.010 0.000 1.050 229 S CB 0.796 63.997 63.200 0.002 0.000 0.939 229 S HN 0.480 nan 8.310 nan 0.000 0.490 230 L N 4.848 126.086 121.223 0.026 0.000 2.558 230 L HA 0.192 4.532 4.340 0.000 0.000 0.225 230 L C 2.061 178.948 176.870 0.027 0.000 1.128 230 L CA 0.898 55.760 54.840 0.035 0.000 0.868 230 L CB -0.276 41.807 42.059 0.041 0.000 1.006 230 L HN 0.732 nan 8.230 nan 0.000 0.454 231 Q N 0.671 120.482 119.800 0.019 0.000 2.096 231 Q HA -0.123 4.217 4.340 0.000 0.000 0.208 231 Q C -0.990 175.018 176.000 0.013 0.000 0.993 231 Q CA 1.656 57.467 55.803 0.013 0.000 0.862 231 Q CB -2.088 26.654 28.738 0.008 0.000 0.915 231 Q HN 0.517 nan 8.270 nan 0.000 0.416 245 K N 1.251 121.621 120.400 -0.051 0.000 2.578 245 K HA 0.457 4.777 4.320 0.000 0.000 0.250 245 K C -2.707 173.694 176.600 -0.332 0.000 0.955 245 K CA -1.855 54.261 56.287 -0.286 0.000 0.825 245 K CB 1.918 34.068 32.500 -0.584 0.000 1.151 245 K HN -0.043 nan 8.250 nan 0.000 0.432 246 P HA -0.054 nan 4.420 nan 0.000 0.271 246 P C -1.022 176.231 177.300 -0.078 0.000 1.228 246 P CA -0.281 62.758 63.100 -0.103 0.000 0.797 246 P CB 0.489 32.143 31.700 -0.076 0.000 0.914 247 L N 0.774 122.050 121.223 0.089 0.000 2.333 247 L HA 0.743 5.083 4.340 0.000 0.000 0.263 247 L C -1.295 175.671 176.870 0.159 0.000 1.014 247 L CA -0.800 54.164 54.840 0.206 0.000 0.820 247 L CB 1.861 44.072 42.059 0.254 0.000 1.352 247 L HN 0.210 nan 8.230 nan 0.000 0.421 248 L N 3.888 125.207 121.223 0.160 0.000 2.541 248 L HA 0.607 4.947 4.340 0.000 0.000 0.266 248 L C -1.668 175.248 176.870 0.077 0.000 0.966 248 L CA -0.119 54.797 54.840 0.125 0.000 0.871 248 L CB 1.436 43.565 42.059 0.116 0.000 1.232 248 L HN 0.503 nan 8.230 nan 0.000 0.408 249 I N 5.459 126.055 120.570 0.043 0.000 2.359 249 I HA 0.477 4.647 4.170 0.000 0.000 0.294 249 I C -0.582 175.484 176.117 -0.086 0.000 0.987 249 I CA -0.819 60.458 61.300 -0.038 0.000 1.225 249 I CB 1.844 39.824 38.000 -0.033 0.000 1.366 249 I HN 0.277 nan 8.210 nan 0.000 0.466 250 V N 5.227 125.051 119.914 -0.151 0.000 2.325 250 V HA 0.876 4.996 4.120 0.000 0.000 0.280 250 V C 0.084 176.053 176.094 -0.209 0.000 1.016 250 V CA -0.306 61.887 62.300 -0.178 0.000 0.818 250 V CB 0.548 32.246 31.823 -0.210 0.000 1.019 250 V HN 0.905 nan 8.190 nan 0.000 0.434 251 A N 3.149 125.883 122.820 -0.143 0.000 2.701 251 A HA 0.811 5.131 4.320 0.000 0.000 0.290 251 A C 0.605 178.179 177.584 -0.017 0.000 1.267 251 A CA -0.329 51.677 52.037 -0.051 0.000 0.709 251 A CB 0.931 19.965 19.000 0.057 0.000 1.352 251 A HN 0.534 nan 8.150 nan 0.000 0.519 252 E N -0.005 120.217 120.200 0.038 0.000 2.047 252 E HA 0.038 4.388 4.350 0.000 0.000 0.191 252 E C -0.031 176.571 176.600 0.003 0.000 0.987 252 E CA 1.767 58.176 56.400 0.015 0.000 0.799 252 E CB 0.204 29.919 29.700 0.026 0.000 0.752 252 E HN 0.537 nan 8.360 nan 0.000 0.449 253 D N -2.301 118.108 120.400 0.015 0.000 2.913 253 D HA 0.083 4.723 4.640 0.000 0.000 0.293 253 D C -1.632 174.674 176.300 0.011 0.000 1.238 253 D CA -0.386 53.614 54.000 0.001 0.000 0.738 253 D CB 1.330 42.130 40.800 0.001 0.000 1.254 253 D HN -0.196 nan 8.370 nan 0.000 0.429 254 V N 1.791 121.704 119.914 -0.001 0.000 2.384 254 V HA 0.423 4.543 4.120 0.000 0.000 0.287 254 V C 0.105 176.207 176.094 0.013 0.000 1.020 254 V CA -0.558 61.746 62.300 0.008 0.000 0.850 254 V CB 1.370 33.187 31.823 -0.009 0.000 0.987 254 V HN 0.410 nan 8.190 nan 0.000 0.436 274 A N 5.645 128.681 122.820 0.360 0.000 2.355 274 A HA 1.019 5.339 4.320 0.000 0.000 0.317 274 A C -1.033 176.683 177.584 0.219 0.000 1.094 274 A CA -0.017 52.237 52.037 0.362 0.000 0.764 274 A CB 1.570 20.693 19.000 0.205 0.000 1.230 274 A HN 1.666 nan 8.150 nan 0.000 0.448 275 A N 1.937 124.753 122.820 -0.007 0.000 2.410 275 A HA 0.673 4.993 4.320 0.000 0.000 0.289 275 A C -0.521 176.978 177.584 -0.142 0.000 1.200 275 A CA -0.199 51.710 52.037 -0.212 0.000 0.751 275 A CB 0.617 19.239 19.000 -0.631 0.000 1.161 275 A HN 2.151 nan 8.150 nan 0.000 0.459 276 V N -0.305 119.563 119.914 -0.078 0.000 3.007 276 V HA 0.686 4.806 4.120 0.000 0.000 0.311 276 V C -0.381 175.645 176.094 -0.114 0.000 1.120 276 V CA -1.172 61.089 62.300 -0.065 0.000 0.980 276 V CB 1.617 33.433 31.823 -0.011 0.000 1.033 276 V HN 0.877 nan 8.190 nan 0.000 0.429 277 K N 2.534 122.867 120.400 -0.113 0.000 2.270 277 K HA 0.711 5.031 4.320 0.000 0.000 0.276 277 K C 0.452 176.925 176.600 -0.212 0.000 1.023 277 K CA 0.307 56.519 56.287 -0.124 0.000 0.955 277 K CB 1.188 33.640 32.500 -0.080 0.000 0.975 277 K HN 1.333 nan 8.250 nan 0.000 0.471 278 A N 5.298 127.993 122.820 -0.207 0.000 2.520 278 A HA 0.204 4.524 4.320 0.000 0.000 0.235 278 A C -2.175 175.222 177.584 -0.312 0.000 1.065 278 A CA -0.821 51.045 52.037 -0.286 0.000 0.764 278 A CB -0.461 18.428 19.000 -0.184 0.000 1.002 278 A HN 0.654 nan 8.150 nan 0.000 0.502 279 P HA 0.553 nan 4.420 nan 0.000 0.282 279 P C 0.425 177.506 177.300 -0.365 0.000 1.259 279 P CA 1.102 63.990 63.100 -0.353 0.000 0.826 279 P CB 1.182 32.686 31.700 -0.327 0.000 1.064 280 G N 0.582 109.020 108.800 -0.603 0.000 2.698 280 G HA2 0.121 4.081 3.960 0.000 0.000 0.225 280 G HA3 0.121 4.081 3.960 0.000 0.000 0.225 280 G C -1.389 172.885 174.900 -1.042 0.000 1.345 280 G CA -0.491 44.020 45.100 -0.982 0.000 0.871 280 G HN 0.564 nan 8.290 nan 0.000 0.540 281 F N -2.195 117.749 119.950 -0.010 0.000 2.703 281 F HA 0.719 5.246 4.527 0.000 0.000 0.308 281 F C 1.040 176.835 175.800 -0.007 0.000 1.126 281 F CA 0.075 58.068 58.000 -0.012 0.000 0.959 281 F CB 0.673 39.666 39.000 -0.012 0.000 1.297 281 F HN 2.347 nan 8.300 nan 0.000 0.441 282 G N 1.540 110.460 108.800 0.201 0.000 2.561 282 G HA2 -0.312 3.648 3.960 0.000 0.000 0.289 282 G HA3 -0.312 3.648 3.960 0.000 0.000 0.289 282 G C 0.563 175.507 174.900 0.074 0.000 1.169 282 G CA 0.589 45.760 45.100 0.118 0.000 0.980 282 G HN 1.072 nan 8.290 nan 0.000 0.550 283 D N 0.824 121.265 120.400 0.068 0.000 2.347 283 D HA -0.013 4.627 4.640 0.000 0.000 0.215 283 D C 1.937 178.255 176.300 0.030 0.000 0.976 283 D CA 0.666 54.691 54.000 0.042 0.000 0.884 283 D CB -0.061 40.763 40.800 0.041 0.000 0.915 283 D HN 0.378 nan 8.370 nan 0.000 0.526 284 R N 0.629 121.151 120.500 0.037 0.000 2.310 284 R HA 0.189 4.529 4.340 0.000 0.000 0.202 284 R C 1.970 178.224 176.300 -0.076 0.000 0.933 284 R CA -0.147 55.944 56.100 -0.015 0.000 1.054 284 R CB -0.080 30.210 30.300 -0.016 0.000 0.985 284 R HN 0.218 nan 8.270 nan 0.000 0.489 285 R N 1.149 121.621 120.500 -0.047 0.000 2.070 285 R HA -0.032 4.308 4.340 0.000 0.000 0.227 285 R C 2.042 178.307 176.300 -0.059 0.000 1.147 285 R CA 1.375 57.434 56.100 -0.068 0.000 0.924 285 R CB 0.034 30.321 30.300 -0.022 0.000 0.827 285 R HN 0.003 nan 8.270 nan 0.000 0.431 286 K N 0.010 120.393 120.400 -0.028 0.000 2.097 286 K HA -0.104 4.216 4.320 0.000 0.000 0.206 286 K C 2.072 178.659 176.600 -0.021 0.000 1.049 286 K CA 1.211 57.487 56.287 -0.020 0.000 0.933 286 K CB -0.152 32.346 32.500 -0.005 0.000 0.717 286 K HN 0.196 nan 8.250 nan 0.000 0.442 287 A N 1.459 124.267 122.820 -0.021 0.000 1.865 287 A HA -0.220 4.100 4.320 0.000 0.000 0.217 287 A C 2.177 179.747 177.584 -0.023 0.000 1.191 287 A CA 1.696 53.724 52.037 -0.015 0.000 0.623 287 A CB -0.417 18.576 19.000 -0.011 0.000 0.826 287 A HN 0.128 nan 8.150 nan 0.000 0.444 288 M N -0.443 119.127 119.600 -0.051 0.000 2.080 288 M HA -0.069 4.411 4.480 0.000 0.000 0.260 288 M C 2.009 178.289 176.300 -0.033 0.000 1.068 288 M CA 1.368 56.636 55.300 -0.053 0.000 1.109 288 M CB -0.963 31.560 32.600 -0.128 0.000 1.342 288 M HN 0.374 nan 8.290 nan 0.000 0.405 289 L N -0.783 120.405 121.223 -0.059 0.000 2.187 289 L HA -0.237 4.103 4.340 0.000 0.000 0.213 289 L C 2.614 179.479 176.870 -0.009 0.000 1.100 289 L CA 1.294 56.104 54.840 -0.051 0.000 0.765 289 L CB -0.730 41.295 42.059 -0.058 0.000 0.904 289 L HN 0.455 nan 8.230 nan 0.000 0.437 290 Q N 0.111 119.910 119.800 -0.003 0.000 2.062 290 Q HA -0.181 4.159 4.340 0.000 0.000 0.196 290 Q C 1.568 177.580 176.000 0.020 0.000 0.967 290 Q CA 1.497 57.305 55.803 0.009 0.000 0.832 290 Q CB 0.012 28.753 28.738 0.005 0.000 0.899 290 Q HN 0.486 nan 8.270 nan 0.000 0.442 291 D N 0.904 121.317 120.400 0.022 0.000 2.133 291 D HA -0.191 4.449 4.640 0.000 0.000 0.195 291 D C 1.898 178.227 176.300 0.049 0.000 0.997 291 D CA 1.136 55.154 54.000 0.030 0.000 0.840 291 D CB -0.214 40.604 40.800 0.030 0.000 0.947 291 D HN 0.305 nan 8.370 nan 0.000 0.452 292 I N 0.456 121.074 120.570 0.080 0.000 2.716 292 I HA 0.003 4.173 4.170 0.000 0.000 0.259 292 I C 2.090 178.256 176.117 0.082 0.000 1.172 292 I CA 0.466 61.838 61.300 0.120 0.000 1.478 292 I CB -0.141 38.019 38.000 0.265 0.000 1.104 292 I HN -0.097 nan 8.210 nan 0.000 0.439 293 A N 0.592 123.444 122.820 0.054 0.000 1.908 293 A HA -0.213 4.107 4.320 0.000 0.000 0.218 293 A C 2.125 179.730 177.584 0.035 0.000 1.181 293 A CA 2.199 54.259 52.037 0.038 0.000 0.627 293 A CB -0.921 18.093 19.000 0.023 0.000 0.818 293 A HN 0.424 nan 8.150 nan 0.000 0.445 294 I N -1.062 119.526 120.570 0.030 0.000 2.286 294 I HA -0.151 4.019 4.170 0.000 0.000 0.245 294 I C 2.265 178.397 176.117 0.025 0.000 1.104 294 I CA 0.828 62.142 61.300 0.024 0.000 1.397 294 I CB -0.456 37.555 38.000 0.019 0.000 1.072 294 I HN 0.324 nan 8.210 nan 0.000 0.417 295 L N 0.007 121.247 121.223 0.028 0.000 2.129 295 L HA -0.274 4.066 4.340 0.000 0.000 0.212 295 L C 2.453 179.338 176.870 0.024 0.000 1.087 295 L CA 2.341 57.193 54.840 0.021 0.000 0.757 295 L CB -0.562 41.508 42.059 0.018 0.000 0.896 295 L HN 0.524 nan 8.230 nan 0.000 0.434 296 T N -5.118 109.459 114.554 0.038 0.000 3.023 296 T HA 0.328 4.678 4.350 0.000 0.000 0.249 296 T C 1.281 176.006 174.700 0.041 0.000 1.050 296 T CA 0.291 62.417 62.100 0.043 0.000 1.088 296 T CB 0.274 69.180 68.868 0.063 0.000 0.946 296 T HN 0.450 nan 8.240 nan 0.000 0.480 297 G N 0.926 109.748 108.800 0.037 0.000 2.255 297 G HA2 0.169 4.129 3.960 0.000 0.000 0.239 297 G HA3 0.169 4.129 3.960 0.000 0.000 0.239 297 G C 0.212 175.133 174.900 0.035 0.000 1.083 297 G CA -0.311 44.809 45.100 0.032 0.000 0.826 297 G HN 0.943 nan 8.290 nan 0.000 0.493 315 D N 3.505 123.898 120.400 -0.011 0.000 2.263 315 D HA -0.138 4.502 4.640 0.000 0.000 0.208 315 D C 1.469 177.774 176.300 0.008 0.000 0.971 315 D CA 2.039 56.043 54.000 0.006 0.000 0.867 315 D CB -0.380 40.422 40.800 0.003 0.000 0.929 315 D HN 0.664 nan 8.370 nan 0.000 0.492 316 M N -0.147 119.452 119.600 -0.001 0.000 2.869 316 M HA 0.416 4.896 4.480 0.000 0.000 0.338 316 M C -0.446 175.858 176.300 0.005 0.000 1.227 316 M CA -0.596 54.706 55.300 0.003 0.000 0.946 316 M CB 0.699 33.298 32.600 -0.001 0.000 1.299 316 M HN 0.077 nan 8.290 nan 0.000 0.518 317 L N -0.638 120.594 121.223 0.014 0.000 2.333 317 L HA 1.068 5.408 4.340 0.000 0.000 0.263 317 L C -0.240 176.666 176.870 0.061 0.000 1.014 317 L CA -0.692 54.165 54.840 0.029 0.000 0.820 317 L CB 1.919 43.986 42.059 0.012 0.000 1.352 317 L HN 0.240 nan 8.230 nan 0.000 0.421 318 G N 1.709 110.551 108.800 0.071 0.000 2.448 318 G HA2 0.629 4.589 3.960 0.000 0.000 0.285 318 G HA3 0.629 4.589 3.960 0.000 0.000 0.285 318 G C -0.896 174.066 174.900 0.102 0.000 1.176 318 G CA -0.604 44.541 45.100 0.075 0.000 0.852 318 G HN 0.726 nan 8.290 nan 0.000 0.530 319 R N -0.547 119.999 120.500 0.076 0.000 2.867 319 R HA 0.765 5.105 4.340 0.000 0.000 0.268 319 R C -0.873 175.447 176.300 0.033 0.000 1.014 319 R CA -0.603 55.535 56.100 0.062 0.000 0.946 319 R CB 2.508 32.842 30.300 0.056 0.000 1.208 319 R HN 0.794 nan 8.270 nan 0.000 0.477 320 A N 1.160 123.986 122.820 0.010 0.000 2.532 320 A HA 0.258 4.578 4.320 0.000 0.000 0.296 320 A C -0.219 177.355 177.584 -0.017 0.000 1.058 320 A CA -0.693 51.344 52.037 -0.000 0.000 0.729 320 A CB 1.689 20.693 19.000 0.007 0.000 1.285 320 A HN 0.745 nan 8.150 nan 0.000 0.396 321 K N 0.900 121.290 120.400 -0.017 0.000 2.063 321 K HA -0.053 4.267 4.320 0.000 0.000 0.208 321 K C 0.589 177.175 176.600 -0.023 0.000 1.048 321 K CA 1.925 58.199 56.287 -0.022 0.000 0.928 321 K CB 0.047 32.537 32.500 -0.017 0.000 0.713 321 K HN 0.499 nan 8.250 nan 0.000 0.442 322 K N -0.361 120.028 120.400 -0.019 0.000 2.527 322 K HA 0.348 4.668 4.320 0.000 0.000 0.260 322 K C -1.850 174.743 176.600 -0.011 0.000 0.937 322 K CA -0.795 55.483 56.287 -0.015 0.000 0.826 322 K CB 2.401 34.893 32.500 -0.014 0.000 1.359 322 K HN -0.163 nan 8.250 nan 0.000 0.434 323 V N 1.602 121.517 119.914 0.002 0.000 2.577 323 V HA 0.258 4.378 4.120 0.000 0.000 0.294 323 V C -0.444 175.670 176.094 0.033 0.000 1.052 323 V CA -0.779 61.530 62.300 0.015 0.000 0.891 323 V CB 1.715 33.563 31.823 0.042 0.000 1.017 323 V HN 0.760 nan 8.190 nan 0.000 0.436 324 S N 5.469 121.184 115.700 0.025 0.000 2.525 324 S HA 0.841 5.311 4.470 0.000 0.000 0.290 324 S C -0.684 173.961 174.600 0.075 0.000 1.152 324 S CA -0.419 57.809 58.200 0.046 0.000 1.072 324 S CB 0.766 63.982 63.200 0.026 0.000 1.027 324 S HN 0.547 nan 8.310 nan 0.000 0.500 325 I N 4.013 124.656 120.570 0.122 0.000 2.545 325 I HA 0.474 4.644 4.170 0.000 0.000 0.292 325 I C 0.033 176.274 176.117 0.207 0.000 1.040 325 I CA -0.853 60.550 61.300 0.171 0.000 1.068 325 I CB 2.230 40.379 38.000 0.249 0.000 1.251 325 I HN 0.549 nan 8.210 nan 0.000 0.424 326 N N 3.126 121.884 118.700 0.096 0.000 3.294 326 N HA 0.394 5.134 4.740 0.000 0.000 0.355 326 N C 0.611 175.876 175.510 -0.408 0.000 1.497 326 N CA -0.616 52.447 53.050 0.022 0.000 0.707 326 N CB 1.376 39.863 38.487 0.000 0.000 1.732 326 N HN 0.441 nan 8.380 nan 0.000 0.640 327 K N 0.022 120.197 120.400 -0.375 0.000 2.001 327 K HA -0.035 4.285 4.320 0.000 0.000 0.208 327 K C -0.269 176.097 176.600 -0.391 0.000 1.048 327 K CA 1.555 57.515 56.287 -0.544 0.000 0.932 327 K CB 0.068 32.438 32.500 -0.215 0.000 0.715 327 K HN 0.564 nan 8.250 nan 0.000 0.437 328 D N -0.868 119.413 120.400 -0.198 0.000 2.673 328 D HA 0.111 4.751 4.640 0.000 0.000 0.278 328 D C -0.613 175.656 176.300 -0.051 0.000 1.393 328 D CA -0.227 53.705 54.000 -0.113 0.000 0.805 328 D CB 0.208 40.967 40.800 -0.069 0.000 1.110 328 D HN -0.024 nan 8.370 nan 0.000 0.476 329 N N 0.294 118.964 118.700 -0.050 0.000 2.452 329 N HA 0.190 4.930 4.740 0.000 0.000 0.277 329 N C -1.628 173.896 175.510 0.024 0.000 1.078 329 N CA -0.074 52.978 53.050 0.004 0.000 0.947 329 N CB 2.560 41.043 38.487 -0.006 0.000 1.655 329 N HN -0.138 nan 8.380 nan 0.000 0.490 330 T N 1.218 115.816 114.554 0.074 0.000 2.848 330 T HA 0.510 4.860 4.350 0.000 0.000 0.285 330 T C -0.504 174.147 174.700 -0.082 0.000 0.995 330 T CA -0.256 61.894 62.100 0.084 0.000 0.970 330 T CB 1.550 70.584 68.868 0.276 0.000 0.976 330 T HN 0.263 nan 8.240 nan 0.000 0.441 331 T N 3.511 118.011 114.554 -0.089 0.000 2.829 331 T HA 0.601 4.951 4.350 0.000 0.000 0.280 331 T C -0.148 174.462 174.700 -0.151 0.000 0.999 331 T CA -0.571 61.428 62.100 -0.169 0.000 0.983 331 T CB 0.836 69.645 68.868 -0.097 0.000 0.968 331 T HN 0.446 nan 8.240 nan 0.000 0.446 332 I N 3.681 124.118 120.570 -0.222 0.000 2.428 332 I HA 0.288 4.458 4.170 0.000 0.000 0.279 332 I C -0.055 176.001 176.117 -0.102 0.000 1.040 332 I CA -0.974 60.244 61.300 -0.137 0.000 1.171 332 I CB 1.080 38.988 38.000 -0.153 0.000 1.312 332 I HN 0.400 nan 8.210 nan 0.000 0.470 333 V N 2.360 122.236 119.914 -0.064 0.000 2.567 333 V HA 0.411 4.531 4.120 0.000 0.000 0.289 333 V C 0.425 176.499 176.094 -0.034 0.000 1.049 333 V CA -0.676 61.595 62.300 -0.049 0.000 0.969 333 V CB 1.277 33.078 31.823 -0.037 0.000 0.995 333 V HN 0.804 nan 8.190 nan 0.000 0.471 334 D N 2.471 122.853 120.400 -0.029 0.000 3.508 334 D HA -0.127 4.513 4.640 0.000 0.000 0.232 334 D C 0.966 177.257 176.300 -0.015 0.000 1.131 334 D CA 1.130 55.118 54.000 -0.020 0.000 1.040 334 D CB -0.517 40.273 40.800 -0.016 0.000 0.879 334 D HN 1.049 nan 8.370 nan 0.000 0.407 335 G N 1.706 110.498 108.800 -0.013 0.000 2.781 335 G HA2 0.392 4.352 3.960 0.000 0.000 0.157 335 G HA3 0.392 4.352 3.960 0.000 0.000 0.157 335 G C 0.895 175.798 174.900 0.005 0.000 1.823 335 G CA 2.082 47.181 45.100 -0.002 0.000 0.932 335 G HN 1.126 nan 8.290 nan 0.000 0.398 336 A N -2.489 120.338 122.820 0.011 0.000 2.461 336 A HA 0.519 4.839 4.320 0.000 0.000 0.149 336 A C 1.345 178.938 177.584 0.015 0.000 1.814 336 A CA 0.977 53.023 52.037 0.015 0.000 1.337 336 A CB -0.692 18.322 19.000 0.025 0.000 1.556 336 A HN 1.444 nan 8.150 nan 0.000 0.392 337 G N 0.295 109.104 108.800 0.016 0.000 2.771 337 G HA2 0.395 4.355 3.960 0.000 0.000 0.242 337 G HA3 0.395 4.355 3.960 0.000 0.000 0.242 337 G C -0.329 174.577 174.900 0.010 0.000 1.233 337 G CA 0.223 45.332 45.100 0.015 0.000 0.858 337 G HN 0.207 nan 8.290 nan 0.000 0.591 338 E N -0.333 119.873 120.200 0.009 0.000 2.179 338 E HA 0.276 4.626 4.350 0.000 0.000 0.275 338 E C 1.278 177.882 176.600 0.005 0.000 0.945 338 E CA -0.740 55.664 56.400 0.007 0.000 0.792 338 E CB 1.555 31.260 29.700 0.008 0.000 1.125 338 E HN 0.412 nan 8.360 nan 0.000 0.397 339 K N 1.730 122.131 120.400 0.003 0.000 2.163 339 K HA -0.316 4.004 4.320 0.000 0.000 0.210 339 K C 1.543 178.145 176.600 0.003 0.000 1.048 339 K CA 1.718 58.006 56.287 0.002 0.000 0.928 339 K CB -0.353 32.148 32.500 0.001 0.000 0.716 339 K HN 0.504 nan 8.250 nan 0.000 0.459 340 A N 1.713 124.535 122.820 0.004 0.000 1.835 340 A HA -0.228 4.092 4.320 0.000 0.000 0.215 340 A C 2.197 179.784 177.584 0.005 0.000 1.199 340 A CA 1.872 53.912 52.037 0.004 0.000 0.615 340 A CB -0.596 18.407 19.000 0.005 0.000 0.838 340 A HN 0.338 nan 8.150 nan 0.000 0.444 341 E N -0.222 119.982 120.200 0.007 0.000 2.209 341 E HA -0.136 4.214 4.350 0.000 0.000 0.196 341 E C 1.597 178.201 176.600 0.008 0.000 0.993 341 E CA 1.251 57.656 56.400 0.008 0.000 0.819 341 E CB -0.320 29.386 29.700 0.010 0.000 0.745 341 E HN 0.680 nan 8.360 nan 0.000 0.477 342 I N -0.217 120.357 120.570 0.006 0.000 2.584 342 I HA -0.110 4.060 4.170 0.000 0.000 0.255 342 I C 1.908 178.027 176.117 0.004 0.000 1.145 342 I CA 0.784 62.087 61.300 0.005 0.000 1.462 342 I CB -0.031 37.970 38.000 0.003 0.000 1.102 342 I HN 0.034 nan 8.210 nan 0.000 0.433 343 E N 0.825 121.027 120.200 0.003 0.000 2.274 343 E HA -0.094 4.256 4.350 0.000 0.000 0.194 343 E C 2.221 178.823 176.600 0.004 0.000 0.996 343 E CA 0.920 57.322 56.400 0.003 0.000 0.840 343 E CB 0.003 29.704 29.700 0.002 0.000 0.772 343 E HN 0.484 nan 8.360 nan 0.000 0.491 344 A N 1.328 124.151 122.820 0.005 0.000 1.854 344 A HA -0.147 4.173 4.320 0.000 0.000 0.214 344 A C 1.957 179.545 177.584 0.006 0.000 1.192 344 A CA 0.924 52.964 52.037 0.005 0.000 0.611 344 A CB -0.183 18.821 19.000 0.006 0.000 0.832 344 A HN 0.031 nan 8.150 nan 0.000 0.442 345 R N -0.014 120.490 120.500 0.007 0.000 2.080 345 R HA -0.123 4.217 4.340 0.000 0.000 0.236 345 R C 2.042 178.346 176.300 0.007 0.000 1.137 345 R CA 1.617 57.722 56.100 0.008 0.000 0.943 345 R CB -1.689 28.616 30.300 0.009 0.000 0.846 345 R HN 0.398 nan 8.270 nan 0.000 0.431 346 V N 1.928 121.846 119.914 0.006 0.000 2.469 346 V HA -0.244 3.876 4.120 0.000 0.000 0.251 346 V C 2.765 178.862 176.094 0.005 0.000 1.064 346 V CA 2.087 64.390 62.300 0.005 0.000 1.066 346 V CB -0.816 31.008 31.823 0.003 0.000 0.667 346 V HN 0.485 nan 8.190 nan 0.000 0.461 347 S N -0.303 115.400 115.700 0.005 0.000 2.371 347 S HA -0.247 4.223 4.470 0.000 0.000 0.224 347 S C 1.947 176.551 174.600 0.005 0.000 1.029 347 S CA 1.431 59.634 58.200 0.004 0.000 0.978 347 S CB -0.289 62.914 63.200 0.004 0.000 0.833 347 S HN 0.570 nan 8.310 nan 0.000 0.466 348 Q N 1.140 120.944 119.800 0.006 0.000 2.020 348 Q HA 0.117 4.457 4.340 0.000 0.000 0.202 348 Q C 2.199 178.204 176.000 0.008 0.000 0.982 348 Q CA 2.053 57.860 55.803 0.007 0.000 0.838 348 Q CB -0.564 28.178 28.738 0.008 0.000 0.899 348 Q HN 0.682 nan 8.270 nan 0.000 0.423 349 I N 0.009 120.584 120.570 0.009 0.000 2.208 349 I HA -0.327 3.843 4.170 0.000 0.000 0.245 349 I C 2.328 178.451 176.117 0.009 0.000 1.097 349 I CA 1.230 62.536 61.300 0.010 0.000 1.363 349 I CB -0.251 37.755 38.000 0.010 0.000 1.051 349 I HN 0.107 nan 8.210 nan 0.000 0.413 350 R N 0.430 120.935 120.500 0.007 0.000 2.082 350 R HA -0.177 4.163 4.340 0.000 0.000 0.234 350 R C 2.453 178.756 176.300 0.006 0.000 1.136 350 R CA 1.482 57.585 56.100 0.006 0.000 0.935 350 R CB -0.266 30.036 30.300 0.004 0.000 0.842 350 R HN 0.368 nan 8.270 nan 0.000 0.430 351 Q N 0.182 119.985 119.800 0.006 0.000 2.226 351 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 351 Q C 2.021 178.025 176.000 0.007 0.000 0.975 351 Q CA 1.366 57.172 55.803 0.005 0.000 0.866 351 Q CB -0.063 28.678 28.738 0.005 0.000 0.915 351 Q HN 0.400 nan 8.270 nan 0.000 0.440 352 Q N 0.505 120.310 119.800 0.009 0.000 1.993 352 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 352 Q C 2.052 178.059 176.000 0.011 0.000 0.984 352 Q CA 1.250 57.059 55.803 0.011 0.000 0.837 352 Q CB -0.072 28.674 28.738 0.013 0.000 0.902 352 Q HN 0.369 nan 8.270 nan 0.000 0.423 353 I N 0.274 120.851 120.570 0.011 0.000 2.614 353 I HA -0.202 3.968 4.170 0.000 0.000 0.258 353 I C 1.831 177.952 176.117 0.006 0.000 1.189 353 I CA 0.891 62.197 61.300 0.010 0.000 1.462 353 I CB -0.206 37.800 38.000 0.011 0.000 1.092 353 I HN 0.246 nan 8.210 nan 0.000 0.442 354 E N 0.504 120.707 120.200 0.005 0.000 2.338 354 E HA -0.169 4.181 4.350 0.000 0.000 0.197 354 E C 1.801 178.402 176.600 0.002 0.000 1.007 354 E CA 0.682 57.084 56.400 0.002 0.000 0.849 354 E CB 0.240 29.941 29.700 0.003 0.000 0.774 354 E HN 0.426 nan 8.360 nan 0.000 0.506 355 E N -0.256 119.947 120.200 0.004 0.000 2.330 355 E HA -0.013 4.337 4.350 0.000 0.000 0.200 355 E C 0.479 177.082 176.600 0.005 0.000 0.922 355 E CA 0.327 56.730 56.400 0.004 0.000 0.935 355 E CB 0.501 30.205 29.700 0.006 0.000 0.917 355 E HN 0.178 nan 8.360 nan 0.000 0.491 356 T N 0.659 115.217 114.554 0.008 0.000 2.792 356 T HA 0.044 4.394 4.350 0.000 0.000 0.286 356 T C 0.907 175.607 174.700 0.000 0.000 0.970 356 T CA 0.181 62.286 62.100 0.010 0.000 1.187 356 T CB 0.706 69.583 68.868 0.016 0.000 0.915 356 T HN -0.164 nan 8.240 nan 0.000 0.529 357 T N 1.790 116.344 114.554 -0.000 0.000 3.065 357 T HA 0.122 4.472 4.350 0.000 0.000 0.252 357 T C 1.143 175.826 174.700 -0.029 0.000 1.099 357 T CA 0.091 62.183 62.100 -0.014 0.000 1.063 357 T CB 0.092 68.956 68.868 -0.008 0.000 0.948 357 T HN 0.759 nan 8.240 nan 0.000 0.506 358 S N 3.365 119.060 115.700 -0.009 0.000 2.515 358 S HA -0.020 4.450 4.470 0.000 0.000 0.285 358 S C 1.206 175.750 174.600 -0.093 0.000 1.265 358 S CA -0.607 57.586 58.200 -0.013 0.000 1.079 358 S CB 0.201 63.443 63.200 0.070 0.000 0.877 358 S HN 0.476 nan 8.310 nan 0.000 0.493 359 D N 4.330 124.562 120.400 -0.279 0.000 2.349 359 D HA -0.062 4.578 4.640 0.000 0.000 0.224 359 D C 0.578 176.654 176.300 -0.373 0.000 1.029 359 D CA 0.631 54.419 54.000 -0.354 0.000 0.879 359 D CB -0.127 40.391 40.800 -0.470 0.000 0.906 359 D HN 0.688 nan 8.370 nan 0.000 0.528 360 Y N 0.792 121.099 120.300 0.012 0.000 2.331 360 Y HA 0.120 4.670 4.550 0.000 0.000 0.282 360 Y C 2.053 177.967 175.900 0.022 0.000 1.140 360 Y CA 0.068 58.177 58.100 0.015 0.000 1.198 360 Y CB -0.563 37.905 38.460 0.012 0.000 1.159 360 Y HN -0.081 nan 8.280 nan 0.000 0.512 361 D N 1.140 121.661 120.400 0.202 0.000 2.392 361 D HA -0.092 4.548 4.640 0.000 0.000 0.228 361 D C 1.583 177.931 176.300 0.079 0.000 1.003 361 D CA 0.349 54.424 54.000 0.126 0.000 0.917 361 D CB 0.270 41.135 40.800 0.108 0.000 0.890 361 D HN 0.434 nan 8.370 nan 0.000 0.532 362 R N 0.644 121.178 120.500 0.056 0.000 2.120 362 R HA -0.074 4.266 4.340 0.000 0.000 0.234 362 R C 2.003 178.323 176.300 0.034 0.000 1.123 362 R CA 1.031 57.147 56.100 0.027 0.000 0.975 362 R CB -0.410 29.887 30.300 -0.004 0.000 0.866 362 R HN 0.036 nan 8.270 nan 0.000 0.446 363 E N 1.628 121.858 120.200 0.049 0.000 2.216 363 E HA -0.049 4.301 4.350 0.000 0.000 0.192 363 E C 1.205 177.843 176.600 0.062 0.000 0.973 363 E CA 0.579 57.009 56.400 0.050 0.000 0.851 363 E CB 0.177 29.910 29.700 0.055 0.000 0.804 363 E HN 0.468 nan 8.360 nan 0.000 0.477 364 K N 0.180 120.629 120.400 0.081 0.000 2.360 364 K HA -0.104 4.216 4.320 0.000 0.000 0.201 364 K C 1.813 178.452 176.600 0.066 0.000 1.046 364 K CA 0.583 56.926 56.287 0.093 0.000 0.945 364 K CB 0.231 32.803 32.500 0.119 0.000 0.750 364 K HN 0.065 nan 8.250 nan 0.000 0.464 365 L N 0.095 121.349 121.223 0.051 0.000 2.467 365 L HA 0.052 4.392 4.340 0.000 0.000 0.213 365 L C 2.071 178.958 176.870 0.028 0.000 1.053 365 L CA 0.921 55.782 54.840 0.036 0.000 0.847 365 L CB 0.164 42.243 42.059 0.033 0.000 1.075 365 L HN 0.008 nan 8.230 nan 0.000 0.479 366 Q N -0.261 119.556 119.800 0.028 0.000 2.297 366 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 366 Q C 1.700 177.713 176.000 0.021 0.000 0.962 366 Q CA 1.550 57.366 55.803 0.021 0.000 0.879 366 Q CB 0.340 29.090 28.738 0.019 0.000 0.947 366 Q HN 0.667 nan 8.270 nan 0.000 0.462 367 E N 0.259 120.476 120.200 0.029 0.000 2.122 367 E HA -0.172 4.178 4.350 0.000 0.000 0.190 367 E C 1.685 178.298 176.600 0.022 0.000 0.977 367 E CA 0.823 57.240 56.400 0.028 0.000 0.820 367 E CB -0.217 29.508 29.700 0.041 0.000 0.770 367 E HN 0.222 nan 8.360 nan 0.000 0.462 368 R N 0.766 121.279 120.500 0.023 0.000 2.189 368 R HA 0.072 4.412 4.340 0.000 0.000 0.218 368 R C 2.102 178.409 176.300 0.012 0.000 1.074 368 R CA 0.971 57.081 56.100 0.016 0.000 0.991 368 R CB -0.713 29.593 30.300 0.011 0.000 0.883 368 R HN 0.153 nan 8.270 nan 0.000 0.457 369 V N 0.697 120.618 119.914 0.012 0.000 2.591 369 V HA 0.052 4.172 4.120 0.000 0.000 0.249 369 V C 2.147 178.244 176.094 0.004 0.000 1.053 369 V CA 1.568 63.873 62.300 0.008 0.000 1.068 369 V CB -0.119 31.709 31.823 0.009 0.000 0.689 369 V HN 0.522 nan 8.190 nan 0.000 0.462 370 A N -0.546 122.276 122.820 0.004 0.000 2.015 370 A HA -0.166 4.154 4.320 0.000 0.000 0.219 370 A C 2.030 179.610 177.584 -0.007 0.000 1.163 370 A CA 1.596 53.633 52.037 -0.001 0.000 0.646 370 A CB -0.419 18.582 19.000 0.002 0.000 0.806 370 A HN 0.530 nan 8.150 nan 0.000 0.448 371 K N -0.819 119.577 120.400 -0.006 0.000 2.515 371 K HA 0.165 4.485 4.320 0.000 0.000 0.196 371 K C 1.274 177.862 176.600 -0.020 0.000 1.038 371 K CA 0.602 56.878 56.287 -0.018 0.000 0.967 371 K CB -0.092 32.402 32.500 -0.010 0.000 0.780 371 K HN 0.527 nan 8.250 nan 0.000 0.483 372 L N -1.941 119.276 121.223 -0.010 0.000 2.586 372 L HA 0.230 4.570 4.340 0.000 0.000 0.204 372 L C 1.068 177.933 176.870 -0.009 0.000 1.053 372 L CA 0.096 54.931 54.840 -0.009 0.000 0.856 372 L CB 0.214 42.272 42.059 -0.001 0.000 1.192 372 L HN -0.065 nan 8.230 nan 0.000 0.484 373 A N -0.253 122.563 122.820 -0.006 0.000 2.648 373 A HA 0.471 4.791 4.320 0.000 0.000 0.269 373 A C 1.165 178.744 177.584 -0.009 0.000 1.392 373 A CA 0.640 52.673 52.037 -0.006 0.000 1.019 373 A CB -0.778 18.220 19.000 -0.003 0.000 1.009 373 A HN 0.411 nan 8.150 nan 0.000 0.565 374 G N -1.251 107.541 108.800 -0.013 0.000 2.831 374 G HA2 0.483 4.443 3.960 0.000 0.000 0.200 374 G HA3 0.483 4.443 3.960 0.000 0.000 0.200 374 G C 0.858 175.746 174.900 -0.020 0.000 1.130 374 G CA 0.578 45.669 45.100 -0.016 0.000 0.678 374 G HN 1.742 nan 8.290 nan 0.000 0.795 375 G N -1.188 107.598 108.800 -0.024 0.000 2.757 375 G HA2 0.150 4.110 3.960 0.000 0.000 0.638 375 G HA3 0.150 4.110 3.960 0.000 0.000 0.638 375 G C -0.740 174.140 174.900 -0.033 0.000 1.344 375 G CA -0.276 44.808 45.100 -0.027 0.000 0.855 375 G HN 1.160 nan 8.290 nan 0.000 0.537 376 V N 1.073 120.967 119.914 -0.034 0.000 2.439 376 V HA 0.677 4.797 4.120 0.000 0.000 0.277 376 V C 0.948 177.023 176.094 -0.030 0.000 1.008 376 V CA 0.009 62.286 62.300 -0.038 0.000 0.846 376 V CB 0.542 32.336 31.823 -0.049 0.000 1.031 376 V HN 2.171 nan 8.190 nan 0.000 0.441 377 A N 3.302 126.105 122.820 -0.027 0.000 2.455 377 A HA 0.598 4.918 4.320 0.000 0.000 0.244 377 A C 0.109 177.679 177.584 -0.023 0.000 1.099 377 A CA 0.327 52.349 52.037 -0.024 0.000 0.786 377 A CB 0.819 19.804 19.000 -0.024 0.000 1.051 377 A HN 1.780 nan 8.150 nan 0.000 0.508 378 V N 2.634 122.535 119.914 -0.020 0.000 2.848 378 V HA 0.344 4.464 4.120 0.000 0.000 0.262 378 V C -0.747 175.340 176.094 -0.012 0.000 1.061 378 V CA -0.529 61.761 62.300 -0.016 0.000 0.930 378 V CB 0.357 32.171 31.823 -0.015 0.000 1.058 378 V HN 0.736 nan 8.190 nan 0.000 0.491 379 I N 5.190 125.752 120.570 -0.013 0.000 2.683 379 I HA 0.301 4.471 4.170 0.000 0.000 0.286 379 I C 0.689 176.810 176.117 0.006 0.000 1.175 379 I CA 0.337 61.631 61.300 -0.010 0.000 1.429 379 I CB 0.390 38.382 38.000 -0.014 0.000 1.371 379 I HN 0.543 nan 8.210 nan 0.000 0.569 380 R N 6.238 126.747 120.500 0.015 0.000 2.278 380 R HA 0.314 4.654 4.340 0.000 0.000 0.322 380 R C -0.948 175.381 176.300 0.049 0.000 1.058 380 R CA -0.548 55.568 56.100 0.025 0.000 0.991 380 R CB 0.573 30.886 30.300 0.021 0.000 1.140 380 R HN 0.536 nan 8.270 nan 0.000 0.518 381 V N 1.110 121.054 119.914 0.051 0.000 2.614 381 V HA 0.850 4.970 4.120 0.000 0.000 0.291 381 V C 0.508 176.635 176.094 0.055 0.000 1.049 381 V CA -0.321 62.023 62.300 0.074 0.000 1.038 381 V CB 1.142 33.004 31.823 0.064 0.000 0.980 381 V HN 0.652 nan 8.190 nan 0.000 0.481 382 G N 1.952 110.788 108.800 0.060 0.000 2.706 382 G HA2 0.820 4.780 3.960 0.000 0.000 0.297 382 G HA3 0.820 4.780 3.960 0.000 0.000 0.297 382 G C -0.443 174.460 174.900 0.005 0.000 1.403 382 G CA -0.152 44.966 45.100 0.030 0.000 0.954 382 G HN 1.266 nan 8.290 nan 0.000 0.500 383 G N -0.276 108.519 108.800 -0.008 0.000 3.003 383 G HA2 0.469 4.429 3.960 0.000 0.000 0.243 383 G HA3 0.469 4.429 3.960 0.000 0.000 0.243 383 G C 0.655 175.540 174.900 -0.024 0.000 1.176 383 G CA -0.333 44.751 45.100 -0.028 0.000 0.812 383 G HN 0.411 nan 8.290 nan 0.000 0.584 384 M N 0.349 119.933 119.600 -0.026 0.000 2.257 384 M HA 0.222 4.702 4.480 0.000 0.000 0.260 384 M C 1.481 177.772 176.300 -0.014 0.000 1.102 384 M CA 1.481 56.768 55.300 -0.021 0.000 1.169 384 M CB -1.559 31.027 32.600 -0.024 0.000 1.323 384 M HN 0.644 nan 8.290 nan 0.000 0.447 385 T N -2.649 111.898 114.554 -0.012 0.000 2.888 385 T HA 0.377 4.727 4.350 0.000 0.000 0.288 385 T C 0.761 175.458 174.700 -0.005 0.000 1.063 385 T CA -0.702 61.393 62.100 -0.008 0.000 1.010 385 T CB 2.297 71.161 68.868 -0.008 0.000 1.214 385 T HN 0.213 nan 8.240 nan 0.000 0.533 386 E N -0.092 120.106 120.200 -0.003 0.000 2.267 386 E HA -0.075 4.275 4.350 0.000 0.000 0.197 386 E C 1.498 178.098 176.600 -0.000 0.000 0.998 386 E CA 1.023 57.422 56.400 -0.001 0.000 0.830 386 E CB -0.395 29.304 29.700 -0.000 0.000 0.751 386 E HN 0.638 nan 8.360 nan 0.000 0.491 387 I N 0.044 120.613 120.570 -0.002 0.000 3.444 387 I HA -0.108 4.062 4.170 0.000 0.000 0.287 387 I C 1.846 177.961 176.117 -0.004 0.000 1.302 387 I CA 0.650 61.949 61.300 -0.002 0.000 1.368 387 I CB 0.008 38.006 38.000 -0.003 0.000 1.048 387 I HN -0.015 nan 8.210 nan 0.000 0.487 388 E N 0.223 120.420 120.200 -0.005 0.000 2.290 388 E HA 0.031 4.381 4.350 0.000 0.000 0.195 388 E C 2.169 178.768 176.600 -0.002 0.000 0.938 388 E CA 0.220 56.615 56.400 -0.008 0.000 1.018 388 E CB 0.207 29.897 29.700 -0.016 0.000 1.042 388 E HN 0.072 nan 8.360 nan 0.000 0.483 389 V N 2.309 122.223 119.914 0.000 0.000 2.282 389 V HA -0.294 3.826 4.120 0.000 0.000 0.249 389 V C 1.960 178.061 176.094 0.012 0.000 1.057 389 V CA 1.871 64.177 62.300 0.008 0.000 1.032 389 V CB -0.444 31.384 31.823 0.008 0.000 0.645 389 V HN 0.209 nan 8.190 nan 0.000 0.447 390 K N -0.437 119.968 120.400 0.008 0.000 2.362 390 K HA -0.155 4.165 4.320 0.000 0.000 0.200 390 K C 2.138 178.745 176.600 0.011 0.000 1.046 390 K CA 0.918 57.211 56.287 0.010 0.000 0.952 390 K CB -0.050 32.455 32.500 0.007 0.000 0.753 390 K HN 0.545 nan 8.250 nan 0.000 0.466 391 E N 1.526 121.732 120.200 0.009 0.000 2.075 391 E HA -0.083 4.267 4.350 0.000 0.000 0.190 391 E C 1.825 178.435 176.600 0.015 0.000 0.969 391 E CA 0.586 56.992 56.400 0.009 0.000 0.815 391 E CB 0.213 29.915 29.700 0.004 0.000 0.776 391 E HN 0.154 nan 8.360 nan 0.000 0.457 392 R N 0.590 121.101 120.500 0.019 0.000 2.148 392 R HA -0.011 4.329 4.340 0.000 0.000 0.223 392 R C 2.508 178.832 176.300 0.040 0.000 1.088 392 R CA 0.703 56.823 56.100 0.033 0.000 0.985 392 R CB -0.043 30.280 30.300 0.040 0.000 0.880 392 R HN 0.014 nan 8.270 nan 0.000 0.451 393 K N 0.818 121.236 120.400 0.031 0.000 2.211 393 K HA -0.148 4.172 4.320 0.000 0.000 0.203 393 K C 0.696 177.311 176.600 0.024 0.000 1.050 393 K CA 1.332 57.636 56.287 0.029 0.000 0.945 393 K CB 0.177 32.691 32.500 0.022 0.000 0.732 393 K HN 0.122 nan 8.250 nan 0.000 0.451 394 D N -0.007 120.406 120.400 0.022 0.000 2.194 394 D HA -0.087 4.553 4.640 0.000 0.000 0.204 394 D C 2.008 178.320 176.300 0.020 0.000 0.964 394 D CA 0.718 54.729 54.000 0.018 0.000 0.846 394 D CB 0.084 40.892 40.800 0.015 0.000 0.962 394 D HN 0.141 nan 8.370 nan 0.000 0.490 395 R N 0.517 121.032 120.500 0.025 0.000 2.073 395 R HA -0.039 4.301 4.340 0.000 0.000 0.229 395 R C 2.213 178.531 176.300 0.030 0.000 1.120 395 R CA 0.657 56.774 56.100 0.027 0.000 0.967 395 R CB -0.234 30.087 30.300 0.034 0.000 0.862 395 R HN -0.067 nan 8.270 nan 0.000 0.436 396 V N 0.965 120.901 119.914 0.037 0.000 2.307 396 V HA -0.226 3.894 4.120 0.000 0.000 0.245 396 V C 1.823 177.928 176.094 0.019 0.000 1.045 396 V CA 2.087 64.406 62.300 0.032 0.000 1.024 396 V CB -0.469 31.378 31.823 0.040 0.000 0.651 396 V HN 0.391 nan 8.190 nan 0.000 0.449 397 D N -0.380 120.031 120.400 0.018 0.000 2.182 397 D HA -0.175 4.465 4.640 0.000 0.000 0.201 397 D C 1.827 178.134 176.300 0.012 0.000 0.986 397 D CA 1.186 55.193 54.000 0.013 0.000 0.847 397 D CB -0.090 40.718 40.800 0.014 0.000 0.942 397 D HN 0.394 nan 8.370 nan 0.000 0.467 398 D N -0.960 119.448 120.400 0.014 0.000 2.194 398 D HA 0.069 4.709 4.640 0.000 0.000 0.204 398 D C 1.743 178.050 176.300 0.011 0.000 0.964 398 D CA 0.940 54.947 54.000 0.012 0.000 0.846 398 D CB 0.043 40.850 40.800 0.012 0.000 0.962 398 D HN 0.158 nan 8.370 nan 0.000 0.490 399 A N 0.029 122.857 122.820 0.013 0.000 2.021 399 A HA 0.041 4.361 4.320 0.000 0.000 0.216 399 A C 1.959 179.547 177.584 0.007 0.000 1.163 399 A CA 0.352 52.396 52.037 0.011 0.000 0.676 399 A CB -0.377 18.633 19.000 0.016 0.000 0.818 399 A HN 0.285 nan 8.150 nan 0.000 0.453 400 L N -0.601 120.625 121.223 0.005 0.000 2.478 400 L HA 0.087 4.427 4.340 0.000 0.000 0.223 400 L C 1.471 178.342 176.870 0.001 0.000 1.140 400 L CA 1.315 56.155 54.840 -0.000 0.000 0.842 400 L CB -0.345 41.712 42.059 -0.003 0.000 0.953 400 L HN 0.337 nan 8.230 nan 0.000 0.452 401 N N -0.575 118.127 118.700 0.004 0.000 2.409 401 N HA 0.057 4.797 4.740 0.000 0.000 0.174 401 N C 1.672 177.185 175.510 0.006 0.000 1.037 401 N CA 0.872 53.925 53.050 0.005 0.000 0.898 401 N CB 0.344 38.834 38.487 0.006 0.000 1.010 401 N HN 0.506 nan 8.380 nan 0.000 0.445 402 A N 0.271 123.096 122.820 0.007 0.000 1.970 402 A HA -0.017 4.303 4.320 0.000 0.000 0.216 402 A C 2.201 179.791 177.584 0.011 0.000 1.170 402 A CA 1.312 53.355 52.037 0.009 0.000 0.645 402 A CB -0.570 18.436 19.000 0.009 0.000 0.816 402 A HN 0.199 nan 8.150 nan 0.000 0.447 403 T N -0.676 113.883 114.554 0.009 0.000 2.732 403 T HA -0.088 4.262 4.350 0.000 0.000 0.261 403 T C 2.020 176.724 174.700 0.008 0.000 1.040 403 T CA 1.292 63.398 62.100 0.009 0.000 1.145 403 T CB -0.240 68.630 68.868 0.004 0.000 0.866 403 T HN 0.468 nan 8.240 nan 0.000 0.427 404 R N 0.969 121.471 120.500 0.004 0.000 2.211 404 R HA -0.059 4.281 4.340 0.000 0.000 0.240 404 R C 2.109 178.412 176.300 0.006 0.000 1.144 404 R CA 1.269 57.370 56.100 0.003 0.000 0.992 404 R CB -0.237 30.062 30.300 -0.000 0.000 0.869 404 R HN 0.422 nan 8.270 nan 0.000 0.462 405 A N -1.045 121.780 122.820 0.009 0.000 2.115 405 A HA 0.277 4.597 4.320 0.000 0.000 0.211 405 A C 1.949 179.543 177.584 0.016 0.000 1.169 405 A CA 0.570 52.613 52.037 0.011 0.000 0.787 405 A CB 0.060 19.066 19.000 0.010 0.000 0.858 405 A HN 0.374 nan 8.150 nan 0.000 0.474 406 A N 0.204 123.035 122.820 0.018 0.000 1.970 406 A HA 0.091 4.411 4.320 0.000 0.000 0.216 406 A C 2.131 179.730 177.584 0.025 0.000 1.170 406 A CA 1.657 53.709 52.037 0.027 0.000 0.645 406 A CB -0.888 18.131 19.000 0.030 0.000 0.816 406 A HN 1.083 nan 8.150 nan 0.000 0.447 407 V N -2.674 117.250 119.914 0.017 0.000 2.871 407 V HA -0.144 3.976 4.120 0.000 0.000 0.256 407 V C 2.002 178.104 176.094 0.013 0.000 1.082 407 V CA 2.013 64.321 62.300 0.014 0.000 1.105 407 V CB -0.804 31.023 31.823 0.007 0.000 0.713 407 V HN 0.507 nan 8.190 nan 0.000 0.473 408 Q N 0.853 120.662 119.800 0.014 0.000 2.049 408 Q HA -0.032 4.308 4.340 0.000 0.000 0.198 408 Q C 1.805 177.814 176.000 0.016 0.000 0.971 408 Q CA 2.197 58.008 55.803 0.013 0.000 0.833 408 Q CB 0.068 28.813 28.738 0.012 0.000 0.896 408 Q HN 0.831 nan 8.270 nan 0.000 0.434 409 E N -1.605 118.608 120.200 0.020 0.000 2.715 409 E HA 0.302 4.652 4.350 0.000 0.000 0.224 409 E C -0.001 176.618 176.600 0.032 0.000 0.962 409 E CA 0.139 56.554 56.400 0.024 0.000 1.145 409 E CB 1.644 31.358 29.700 0.023 0.000 1.083 409 E HN 0.306 nan 8.360 nan 0.000 0.506 410 G N 2.169 110.990 108.800 0.035 0.000 2.685 410 G HA2 -0.171 3.789 3.960 0.000 0.000 0.387 410 G HA3 -0.171 3.789 3.960 0.000 0.000 0.387 410 G C -0.543 174.398 174.900 0.068 0.000 1.324 410 G CA -0.415 44.714 45.100 0.049 0.000 0.878 410 G HN 0.222 nan 8.290 nan 0.000 0.527 411 I N -2.823 117.810 120.570 0.106 0.000 2.740 411 I HA 0.946 5.116 4.170 0.000 0.000 0.303 411 I C -0.013 176.239 176.117 0.225 0.000 1.044 411 I CA -1.465 59.920 61.300 0.143 0.000 1.064 411 I CB 2.118 40.221 38.000 0.172 0.000 1.249 411 I HN 1.275 nan 8.210 nan 0.000 0.433 412 V N 4.746 124.744 119.914 0.141 0.000 3.147 412 V HA 0.553 4.673 4.120 0.000 0.000 0.306 412 V C -0.321 175.640 176.094 -0.222 0.000 1.209 412 V CA -0.738 61.612 62.300 0.083 0.000 1.023 412 V CB 2.507 34.369 31.823 0.066 0.000 1.059 412 V HN 0.951 nan 8.190 nan 0.000 0.435 413 V N 3.132 122.739 119.914 -0.511 0.000 2.726 413 V HA 0.473 4.593 4.120 0.000 0.000 0.304 413 V C 0.897 176.835 176.094 -0.260 0.000 1.115 413 V CA 0.957 62.924 62.300 -0.555 0.000 1.264 413 V CB -0.598 30.975 31.823 -0.417 0.000 0.867 413 V HN 1.246 nan 8.190 nan 0.000 0.498 414 G N 2.480 111.145 108.800 -0.224 0.000 2.543 414 G HA2 0.599 4.559 3.960 0.000 0.000 0.267 414 G HA3 0.599 4.559 3.960 0.000 0.000 0.267 414 G C 0.946 175.772 174.900 -0.123 0.000 1.406 414 G CA -0.463 44.556 45.100 -0.134 0.000 1.048 414 G HN 2.290 nan 8.290 nan 0.000 0.548 415 G N -2.267 106.475 108.800 -0.096 0.000 2.148 415 G HA2 0.232 4.192 3.960 0.000 0.000 0.254 415 G HA3 0.232 4.192 3.960 0.000 0.000 0.254 415 G C 1.444 176.307 174.900 -0.062 0.000 0.981 415 G CA 1.069 46.117 45.100 -0.086 0.000 0.670 415 G HN 2.510 nan 8.290 nan 0.000 0.528 416 G N -2.462 106.304 108.800 -0.056 0.000 2.160 416 G HA2 -0.118 3.842 3.960 0.000 0.000 0.251 416 G HA3 -0.118 3.842 3.960 0.000 0.000 0.251 416 G C 1.104 175.981 174.900 -0.039 0.000 1.008 416 G CA 1.117 46.193 45.100 -0.041 0.000 0.724 416 G HN 1.552 nan 8.290 nan 0.000 0.514 417 V N -0.282 119.601 119.914 -0.052 0.000 2.725 417 V HA 0.220 4.340 4.120 0.000 0.000 0.247 417 V C 3.062 179.141 176.094 -0.024 0.000 1.058 417 V CA 2.081 64.356 62.300 -0.041 0.000 1.080 417 V CB -0.642 31.142 31.823 -0.064 0.000 0.713 417 V HN 0.833 nan 8.190 nan 0.000 0.465 418 A N 0.783 123.582 122.820 -0.036 0.000 1.903 418 A HA -0.217 4.103 4.320 0.000 0.000 0.219 418 A C 2.143 179.728 177.584 0.003 0.000 1.191 418 A CA 2.019 54.047 52.037 -0.015 0.000 0.638 418 A CB -0.630 18.358 19.000 -0.021 0.000 0.823 418 A HN 0.382 nan 8.150 nan 0.000 0.451 419 L N -0.477 120.744 121.223 -0.003 0.000 2.017 419 L HA -0.131 4.209 4.340 0.000 0.000 0.208 419 L C 2.670 179.546 176.870 0.009 0.000 1.073 419 L CA 1.527 56.368 54.840 0.003 0.000 0.745 419 L CB -1.240 40.817 42.059 -0.003 0.000 0.894 419 L HN 0.233 nan 8.230 nan 0.000 0.432 420 V N -0.836 119.083 119.914 0.008 0.000 2.515 420 V HA -0.244 3.876 4.120 0.000 0.000 0.250 420 V C 2.626 178.739 176.094 0.032 0.000 1.058 420 V CA 1.129 63.439 62.300 0.018 0.000 1.064 420 V CB -0.433 31.401 31.823 0.017 0.000 0.675 420 V HN 0.475 nan 8.190 nan 0.000 0.461 421 Q N 0.377 120.199 119.800 0.037 0.000 2.016 421 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 421 Q C 2.476 178.503 176.000 0.045 0.000 0.978 421 Q CA 1.930 57.764 55.803 0.053 0.000 0.833 421 Q CB -1.026 27.749 28.738 0.061 0.000 0.895 421 Q HN 0.637 nan 8.270 nan 0.000 0.427 422 G N 0.746 109.568 108.800 0.036 0.000 2.462 422 G HA2 -0.179 3.781 3.960 0.000 0.000 0.220 422 G HA3 -0.179 3.781 3.960 0.000 0.000 0.220 422 G C 1.474 176.391 174.900 0.028 0.000 1.121 422 G CA 1.023 46.142 45.100 0.032 0.000 0.758 422 G HN 0.434 nan 8.290 nan 0.000 0.559 423 A N 0.343 123.178 122.820 0.026 0.000 2.125 423 A HA 0.051 4.371 4.320 0.000 0.000 0.219 423 A C 2.199 179.798 177.584 0.024 0.000 1.156 423 A CA 1.826 53.876 52.037 0.022 0.000 0.671 423 A CB -0.294 18.718 19.000 0.019 0.000 0.794 423 A HN 0.384 nan 8.150 nan 0.000 0.459 424 K N -0.585 119.833 120.400 0.031 0.000 2.147 424 K HA -0.054 4.266 4.320 0.000 0.000 0.205 424 K C 1.656 178.272 176.600 0.026 0.000 1.049 424 K CA 1.202 57.508 56.287 0.031 0.000 0.936 424 K CB -0.223 32.301 32.500 0.040 0.000 0.722 424 K HN 0.302 nan 8.250 nan 0.000 0.446 425 V N 1.391 121.321 119.914 0.026 0.000 2.469 425 V HA -0.216 3.904 4.120 0.000 0.000 0.251 425 V C 1.661 177.766 176.094 0.018 0.000 1.064 425 V CA 1.473 63.786 62.300 0.022 0.000 1.066 425 V CB -0.472 31.364 31.823 0.022 0.000 0.667 425 V HN 0.296 nan 8.190 nan 0.000 0.461 426 L N 0.041 121.274 121.223 0.017 0.000 2.675 426 L HA -0.001 4.339 4.340 0.000 0.000 0.239 426 L C 2.241 179.119 176.870 0.013 0.000 1.151 426 L CA 0.203 55.052 54.840 0.014 0.000 0.905 426 L CB -0.567 41.500 42.059 0.013 0.000 1.057 426 L HN 0.253 nan 8.230 nan 0.000 0.435 427 E N 1.703 121.912 120.200 0.015 0.000 2.033 427 E HA -0.197 4.153 4.350 0.000 0.000 0.199 427 E C 2.093 178.699 176.600 0.011 0.000 1.011 427 E CA 1.900 58.308 56.400 0.014 0.000 0.815 427 E CB -0.318 29.391 29.700 0.015 0.000 0.755 427 E HN 0.333 nan 8.360 nan 0.000 0.451 428 G N -0.583 108.223 108.800 0.011 0.000 3.020 428 G HA2 0.055 4.015 3.960 0.000 0.000 0.217 428 G HA3 0.055 4.015 3.960 0.000 0.000 0.217 428 G C 0.287 175.192 174.900 0.009 0.000 1.144 428 G CA -0.194 44.911 45.100 0.009 0.000 0.760 428 G HN 0.214 nan 8.290 nan 0.000 0.548 429 L N 1.780 123.008 121.223 0.009 0.000 2.554 429 L HA 0.378 4.718 4.340 0.000 0.000 0.293 429 L C -0.146 176.728 176.870 0.008 0.000 1.252 429 L CA 0.306 55.151 54.840 0.009 0.000 0.862 429 L CB 0.891 42.956 42.059 0.010 0.000 1.113 429 L HN -0.031 nan 8.230 nan 0.000 0.510 430 S N 1.704 117.408 115.700 0.007 0.000 2.541 430 S HA 0.808 5.278 4.470 0.000 0.000 0.271 430 S C -0.226 174.377 174.600 0.006 0.000 1.133 430 S CA -0.174 58.030 58.200 0.006 0.000 0.876 430 S CB 1.683 64.886 63.200 0.006 0.000 1.105 430 S HN 1.072 nan 8.310 nan 0.000 0.470 431 G N 0.340 109.144 108.800 0.006 0.000 2.601 431 G HA2 0.607 4.567 3.960 0.000 0.000 0.317 431 G HA3 0.607 4.567 3.960 0.000 0.000 0.317 431 G C 0.861 175.764 174.900 0.005 0.000 1.246 431 G CA -0.142 44.961 45.100 0.005 0.000 1.012 431 G HN 0.857 nan 8.290 nan 0.000 0.494 432 A N -0.252 122.571 122.820 0.005 0.000 2.178 432 A HA 0.133 4.453 4.320 0.000 0.000 0.218 432 A C 0.969 178.555 177.584 0.004 0.000 1.157 432 A CA 1.574 53.614 52.037 0.004 0.000 0.689 432 A CB -0.713 18.290 19.000 0.004 0.000 0.787 432 A HN 0.934 nan 8.150 nan 0.000 0.465 433 N N -3.690 115.013 118.700 0.004 0.000 3.127 433 N HA 0.074 4.814 4.740 0.000 0.000 0.239 433 N C 0.226 175.739 175.510 0.004 0.000 1.407 433 N CA 0.087 53.139 53.050 0.004 0.000 0.891 433 N CB 0.078 38.568 38.487 0.004 0.000 1.447 433 N HN -0.108 nan 8.380 nan 0.000 0.507 434 S N -0.054 115.648 115.700 0.004 0.000 2.380 434 S HA -0.227 4.243 4.470 0.000 0.000 0.229 434 S C 0.792 175.394 174.600 0.004 0.000 1.043 434 S CA 1.886 60.088 58.200 0.004 0.000 1.038 434 S CB -0.426 62.776 63.200 0.003 0.000 0.872 434 S HN 0.660 nan 8.310 nan 0.000 0.456 435 D N 1.197 121.600 120.400 0.004 0.000 2.084 435 D HA -0.079 4.561 4.640 0.000 0.000 0.194 435 D C 2.189 178.492 176.300 0.005 0.000 0.990 435 D CA 1.136 55.139 54.000 0.005 0.000 0.826 435 D CB -0.488 40.315 40.800 0.005 0.000 0.971 435 D HN 0.449 nan 8.370 nan 0.000 0.453 436 Q N -0.036 119.767 119.800 0.005 0.000 2.181 436 Q HA -0.152 4.188 4.340 0.000 0.000 0.205 436 Q C 1.247 177.250 176.000 0.006 0.000 0.980 436 Q CA 1.144 56.950 55.803 0.005 0.000 0.862 436 Q CB 0.168 28.909 28.738 0.005 0.000 0.905 436 Q HN 0.226 nan 8.270 nan 0.000 0.429 437 D N -0.376 120.027 120.400 0.005 0.000 2.144 437 D HA -0.115 4.525 4.640 0.000 0.000 0.200 437 D C 1.652 177.955 176.300 0.005 0.000 0.978 437 D CA 1.181 55.184 54.000 0.005 0.000 0.833 437 D CB -0.174 40.628 40.800 0.005 0.000 0.961 437 D HN 0.308 nan 8.370 nan 0.000 0.470 438 A N 0.874 123.697 122.820 0.005 0.000 1.883 438 A HA -0.081 4.239 4.320 0.000 0.000 0.217 438 A C 2.405 179.992 177.584 0.005 0.000 1.186 438 A CA 2.219 54.259 52.037 0.005 0.000 0.624 438 A CB -1.197 17.806 19.000 0.005 0.000 0.822 438 A HN 0.305 nan 8.150 nan 0.000 0.444 439 G N -0.131 108.673 108.800 0.006 0.000 2.442 439 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 439 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 439 G C 1.514 176.418 174.900 0.006 0.000 1.141 439 G CA 1.174 46.278 45.100 0.006 0.000 0.763 439 G HN 0.500 nan 8.290 nan 0.000 0.554 440 I N 1.099 121.672 120.570 0.006 0.000 2.252 440 I HA -0.127 4.043 4.170 0.000 0.000 0.245 440 I C 3.230 179.351 176.117 0.007 0.000 1.102 440 I CA 0.928 62.232 61.300 0.007 0.000 1.385 440 I CB -0.143 37.861 38.000 0.007 0.000 1.064 440 I HN 0.249 nan 8.210 nan 0.000 0.414 441 A N 0.778 123.602 122.820 0.006 0.000 1.969 441 A HA -0.119 4.201 4.320 0.000 0.000 0.218 441 A C 2.275 179.862 177.584 0.005 0.000 1.169 441 A CA 1.108 53.148 52.037 0.006 0.000 0.635 441 A CB -0.668 18.335 19.000 0.005 0.000 0.810 441 A HN 0.348 nan 8.150 nan 0.000 0.445 442 I N -0.013 120.560 120.570 0.005 0.000 2.127 442 I HA -0.264 3.906 4.170 0.000 0.000 0.241 442 I C 2.193 178.313 176.117 0.004 0.000 1.075 442 I CA 1.149 62.452 61.300 0.004 0.000 1.334 442 I CB -0.239 37.764 38.000 0.005 0.000 1.040 442 I HN 0.252 nan 8.210 nan 0.000 0.405 443 I N 0.416 120.989 120.570 0.005 0.000 2.286 443 I HA -0.267 3.903 4.170 0.000 0.000 0.248 443 I C 2.596 178.717 176.117 0.006 0.000 1.115 443 I CA 1.389 62.692 61.300 0.005 0.000 1.392 443 I CB -1.131 36.873 38.000 0.007 0.000 1.065 443 I HN 0.262 nan 8.210 nan 0.000 0.418 444 R N 0.725 121.229 120.500 0.007 0.000 2.159 444 R HA -0.159 4.181 4.340 0.000 0.000 0.237 444 R C 2.242 178.546 176.300 0.007 0.000 1.131 444 R CA 1.451 57.556 56.100 0.008 0.000 0.982 444 R CB 0.023 30.328 30.300 0.009 0.000 0.868 444 R HN 0.249 nan 8.270 nan 0.000 0.453 445 R N -1.492 119.011 120.500 0.004 0.000 2.175 445 R HA 0.234 4.574 4.340 0.000 0.000 0.202 445 R C 2.047 178.347 176.300 -0.000 0.000 1.018 445 R CA 0.794 56.895 56.100 0.002 0.000 1.029 445 R CB 0.011 30.312 30.300 0.001 0.000 0.959 445 R HN 0.143 nan 8.270 nan 0.000 0.480 446 A N 1.172 123.992 122.820 0.000 0.000 1.972 446 A HA -0.114 4.206 4.320 0.000 0.000 0.219 446 A C 1.941 179.524 177.584 -0.002 0.000 1.169 446 A CA 1.147 53.184 52.037 -0.001 0.000 0.635 446 A CB -0.580 18.420 19.000 0.000 0.000 0.810 446 A HN 0.191 nan 8.150 nan 0.000 0.446 447 L N -0.674 120.549 121.223 -0.000 0.000 2.353 447 L HA -0.149 4.191 4.340 0.000 0.000 0.220 447 L C 1.978 178.845 176.870 -0.004 0.000 1.133 447 L CA 1.080 55.920 54.840 -0.001 0.000 0.798 447 L CB -0.433 41.628 42.059 0.004 0.000 0.922 447 L HN 0.448 nan 8.230 nan 0.000 0.445 448 E N -0.082 120.115 120.200 -0.005 0.000 2.489 448 E HA 0.012 4.362 4.350 0.000 0.000 0.193 448 E C 2.109 178.698 176.600 -0.018 0.000 1.057 448 E CA 0.419 56.812 56.400 -0.011 0.000 0.866 448 E CB 0.174 29.868 29.700 -0.009 0.000 0.916 448 E HN 0.475 nan 8.360 nan 0.000 0.500 449 A N 2.487 125.298 122.820 -0.015 0.000 1.835 449 A HA -0.115 4.205 4.320 0.000 0.000 0.215 449 A C -0.296 177.274 177.584 -0.022 0.000 1.199 449 A CA 1.098 53.124 52.037 -0.018 0.000 0.615 449 A CB -1.526 17.466 19.000 -0.013 0.000 0.838 449 A HN 0.112 nan 8.150 nan 0.000 0.444 450 P HA -0.131 nan 4.420 nan 0.000 0.221 450 P C 1.631 178.913 177.300 -0.030 0.000 1.145 450 P CA 1.197 64.284 63.100 -0.023 0.000 0.795 450 P CB -0.090 31.598 31.700 -0.020 0.000 0.775 451 M N -1.237 118.343 119.600 -0.033 0.000 2.191 451 M HA -0.047 4.433 4.480 0.000 0.000 0.262 451 M C 2.074 178.335 176.300 -0.065 0.000 1.083 451 M CA 1.488 56.762 55.300 -0.044 0.000 1.154 451 M CB -0.018 32.557 32.600 -0.043 0.000 1.344 451 M HN -0.274 nan 8.290 nan 0.000 0.431 452 R N -0.120 120.341 120.500 -0.065 0.000 2.105 452 R HA -0.229 4.111 4.340 0.000 0.000 0.239 452 R C 2.161 178.419 176.300 -0.070 0.000 1.135 452 R CA 1.834 57.886 56.100 -0.080 0.000 0.967 452 R CB -0.487 29.778 30.300 -0.059 0.000 0.861 452 R HN 0.382 nan 8.270 nan 0.000 0.442 453 Q N 1.102 120.873 119.800 -0.048 0.000 1.993 453 Q HA -0.104 4.236 4.340 0.000 0.000 0.202 453 Q C 1.890 177.868 176.000 -0.038 0.000 0.984 453 Q CA 1.728 57.509 55.803 -0.038 0.000 0.837 453 Q CB -0.310 28.411 28.738 -0.028 0.000 0.902 453 Q HN 0.346 nan 8.270 nan 0.000 0.423 454 I N 0.289 120.839 120.570 -0.034 0.000 2.300 454 I HA -0.352 3.818 4.170 0.000 0.000 0.252 454 I C 2.082 178.190 176.117 -0.015 0.000 1.119 454 I CA 1.162 62.449 61.300 -0.021 0.000 1.384 454 I CB -0.419 37.571 38.000 -0.016 0.000 1.062 454 I HN 0.335 nan 8.210 nan 0.000 0.426 455 A N 0.076 122.860 122.820 -0.059 0.000 1.874 455 A HA -0.129 4.191 4.320 0.000 0.000 0.214 455 A C 2.245 179.779 177.584 -0.082 0.000 1.189 455 A CA 1.024 52.991 52.037 -0.116 0.000 0.615 455 A CB -0.331 18.489 19.000 -0.301 0.000 0.830 455 A HN 0.302 nan 8.150 nan 0.000 0.443 456 E N 0.719 120.875 120.200 -0.073 0.000 2.058 456 E HA -0.192 4.158 4.350 0.000 0.000 0.194 456 E C 1.616 178.199 176.600 -0.029 0.000 0.997 456 E CA 1.250 57.619 56.400 -0.050 0.000 0.801 456 E CB -0.503 29.170 29.700 -0.044 0.000 0.746 456 E HN 0.519 nan 8.360 nan 0.000 0.450 457 N N 0.919 119.605 118.700 -0.023 0.000 2.205 457 N HA -0.137 4.603 4.740 0.000 0.000 0.186 457 N C 1.543 177.050 175.510 -0.006 0.000 1.015 457 N CA 1.323 54.364 53.050 -0.014 0.000 0.862 457 N CB -0.237 38.242 38.487 -0.013 0.000 0.986 457 N HN 0.171 nan 8.380 nan 0.000 0.429 458 A N -0.788 122.034 122.820 0.004 0.000 2.169 458 A HA 0.404 4.724 4.320 0.000 0.000 0.212 458 A C 1.602 179.199 177.584 0.021 0.000 1.153 458 A CA 1.138 53.188 52.037 0.021 0.000 0.756 458 A CB -0.087 18.952 19.000 0.064 0.000 0.813 458 A HN 0.341 nan 8.150 nan 0.000 0.471 459 G N -2.024 106.779 108.800 0.004 0.000 2.201 459 G HA2 -0.164 3.796 3.960 0.000 0.000 0.212 459 G HA3 -0.164 3.796 3.960 0.000 0.000 0.212 459 G C 0.134 175.030 174.900 -0.006 0.000 0.994 459 G CA -0.016 45.085 45.100 0.002 0.000 0.644 459 G HN 0.823 nan 8.290 nan 0.000 0.508 460 V N 1.337 121.237 119.914 -0.024 0.000 2.644 460 V HA 0.501 4.621 4.120 0.000 0.000 0.295 460 V C 0.459 176.484 176.094 -0.116 0.000 1.053 460 V CA -0.678 61.577 62.300 -0.076 0.000 0.987 460 V CB 1.817 33.532 31.823 -0.180 0.000 1.006 460 V HN 0.261 nan 8.190 nan 0.000 0.472 461 D N 3.270 123.611 120.400 -0.098 0.000 2.398 461 D HA 0.088 4.728 4.640 0.000 0.000 0.250 461 D C 1.471 177.698 176.300 -0.122 0.000 1.287 461 D CA 0.619 54.568 54.000 -0.085 0.000 0.992 461 D CB 0.995 41.766 40.800 -0.049 0.000 1.071 461 D HN 0.728 nan 8.370 nan 0.000 0.514 462 G N 3.240 111.963 108.800 -0.129 0.000 2.581 462 G HA2 -0.314 3.646 3.960 0.000 0.000 0.223 462 G HA3 -0.314 3.646 3.960 0.000 0.000 0.223 462 G C 1.413 176.255 174.900 -0.097 0.000 1.094 462 G CA 0.959 45.976 45.100 -0.138 0.000 0.736 462 G HN 0.589 nan 8.290 nan 0.000 0.588 463 A N -0.362 122.419 122.820 -0.066 0.000 1.968 463 A HA 0.222 4.542 4.320 0.000 0.000 0.217 463 A C 2.555 180.119 177.584 -0.035 0.000 1.169 463 A CA 1.595 53.607 52.037 -0.041 0.000 0.638 463 A CB -0.237 18.745 19.000 -0.029 0.000 0.812 463 A HN 0.258 nan 8.150 nan 0.000 0.446 464 V N -0.724 119.164 119.914 -0.044 0.000 2.302 464 V HA -0.154 3.966 4.120 0.000 0.000 0.243 464 V C 2.529 178.619 176.094 -0.006 0.000 1.036 464 V CA 1.654 63.941 62.300 -0.021 0.000 1.020 464 V CB -0.568 31.247 31.823 -0.013 0.000 0.657 464 V HN 0.321 nan 8.190 nan 0.000 0.453 465 V N 0.631 120.498 119.914 -0.079 0.000 2.453 465 V HA -0.312 3.808 4.120 0.000 0.000 0.252 465 V C 2.616 178.711 176.094 0.001 0.000 1.068 465 V CA 2.169 64.412 62.300 -0.096 0.000 1.070 465 V CB -1.086 30.424 31.823 -0.521 0.000 0.664 465 V HN 0.566 nan 8.190 nan 0.000 0.461 466 A N 0.213 123.016 122.820 -0.029 0.000 1.874 466 A HA 0.038 4.358 4.320 0.000 0.000 0.214 466 A C 2.440 180.046 177.584 0.036 0.000 1.189 466 A CA 1.532 53.569 52.037 0.001 0.000 0.615 466 A CB -1.120 17.870 19.000 -0.017 0.000 0.830 466 A HN 0.502 nan 8.150 nan 0.000 0.443 467 G N -0.252 108.564 108.800 0.027 0.000 2.422 467 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 467 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 467 G C 1.690 176.627 174.900 0.061 0.000 1.146 467 G CA 1.226 46.346 45.100 0.033 0.000 0.769 467 G HN 0.548 nan 8.290 nan 0.000 0.547 468 K N -0.303 120.147 120.400 0.083 0.000 2.001 468 K HA 0.019 4.339 4.320 0.000 0.000 0.208 468 K C 2.569 179.344 176.600 0.291 0.000 1.048 468 K CA 1.000 57.366 56.287 0.132 0.000 0.932 468 K CB -0.294 32.231 32.500 0.041 0.000 0.715 468 K HN 0.164 nan 8.250 nan 0.000 0.437 469 V N 1.251 121.327 119.914 0.270 0.000 2.594 469 V HA -0.213 3.907 4.120 0.000 0.000 0.253 469 V C 2.221 178.438 176.094 0.205 0.000 1.069 469 V CA 1.504 63.965 62.300 0.270 0.000 1.082 469 V CB -0.468 31.427 31.823 0.120 0.000 0.680 469 V HN 0.271 nan 8.190 nan 0.000 0.469 470 R N 0.014 120.594 120.500 0.133 0.000 2.057 470 R HA -0.083 4.257 4.340 0.000 0.000 0.229 470 R C 2.106 178.456 176.300 0.084 0.000 1.136 470 R CA 1.331 57.485 56.100 0.089 0.000 0.952 470 R CB -0.123 30.211 30.300 0.056 0.000 0.848 470 R HN 0.570 nan 8.270 nan 0.000 0.430 471 E N 0.568 120.814 120.200 0.077 0.000 2.516 471 E HA -0.029 4.321 4.350 0.000 0.000 0.199 471 E C 0.433 177.055 176.600 0.035 0.000 1.069 471 E CA -0.169 56.256 56.400 0.042 0.000 0.876 471 E CB 0.240 29.951 29.700 0.019 0.000 0.843 471 E HN 0.078 nan 8.360 nan 0.000 0.530 472 S N -0.566 115.195 115.700 0.103 0.000 2.580 472 S HA 0.036 4.506 4.470 0.000 0.000 0.261 472 S C 1.056 175.676 174.600 0.034 0.000 1.366 472 S CA -0.047 58.203 58.200 0.084 0.000 0.996 472 S CB 1.178 64.609 63.200 0.385 0.000 0.902 472 S HN 0.045 nan 8.310 nan 0.000 0.566 473 S N 0.019 115.712 115.700 -0.012 0.000 2.930 473 S HA 0.176 4.646 4.470 0.000 0.000 0.253 473 S C -0.362 174.264 174.600 0.043 0.000 1.083 473 S CA -0.201 58.001 58.200 0.003 0.000 0.836 473 S CB 0.020 63.197 63.200 -0.039 0.000 0.814 473 S HN 0.872 nan 8.310 nan 0.000 0.467 474 D N 2.462 122.895 120.400 0.056 0.000 2.338 474 D HA 0.149 4.789 4.640 0.000 0.000 0.255 474 D C 0.909 177.321 176.300 0.187 0.000 1.237 474 D CA 0.136 54.206 54.000 0.116 0.000 0.883 474 D CB 0.625 41.504 40.800 0.131 0.000 1.087 474 D HN -0.117 nan 8.370 nan 0.000 0.485 475 K N 2.770 123.260 120.400 0.151 0.000 2.520 475 K HA -0.129 4.191 4.320 0.000 0.000 0.197 475 K C 0.739 177.455 176.600 0.194 0.000 1.044 475 K CA 0.809 57.189 56.287 0.156 0.000 0.938 475 K CB 0.025 32.602 32.500 0.128 0.000 0.767 475 K HN 0.476 nan 8.250 nan 0.000 0.481 476 A N 0.261 123.226 122.820 0.243 0.000 2.564 476 A HA 0.155 4.475 4.320 0.000 0.000 0.279 476 A C -0.188 177.560 177.584 0.274 0.000 1.232 476 A CA -0.575 51.619 52.037 0.262 0.000 0.950 476 A CB 0.012 19.256 19.000 0.406 0.000 1.138 476 A HN 0.173 nan 8.150 nan 0.000 0.526 477 F N 0.596 120.628 119.950 0.136 0.000 2.410 477 F HA 0.642 5.169 4.527 0.000 0.000 0.349 477 F C 0.526 176.423 175.800 0.162 0.000 1.117 477 F CA 0.149 58.246 58.000 0.162 0.000 1.104 477 F CB 0.907 39.994 39.000 0.146 0.000 1.122 477 F HN 0.143 nan 8.300 nan 0.000 0.483 478 G N 4.508 112.947 108.800 -0.603 0.000 3.039 478 G HA2 0.425 4.385 3.960 0.000 0.000 0.202 478 G HA3 0.425 4.385 3.960 0.000 0.000 0.202 478 G C -2.097 172.515 174.900 -0.480 0.000 1.151 478 G CA -0.625 44.190 45.100 -0.476 0.000 0.836 478 G HN 0.616 nan 8.290 nan 0.000 0.598 479 F N 1.066 120.702 119.950 -0.523 0.000 2.557 479 F HA 0.646 5.173 4.527 -0.000 0.000 0.316 479 F C -1.111 174.329 175.800 -0.600 0.000 1.141 479 F CA -1.092 56.471 58.000 -0.727 0.000 0.922 479 F CB 2.272 40.819 39.000 -0.754 0.000 1.194 479 F HN 0.359 nan 8.300 nan 0.000 0.443 480 N N 4.676 122.573 118.700 -1.339 0.000 2.527 480 N HA 0.406 5.146 4.740 0.000 0.000 0.236 480 N C 0.445 175.292 175.510 -1.105 0.000 0.999 480 N CA 0.270 52.679 53.050 -1.067 0.000 0.935 480 N CB 1.572 39.304 38.487 -1.258 0.000 1.132 480 N HN 0.753 nan 8.380 nan 0.000 0.511 481 A N 2.769 125.206 122.820 -0.637 0.000 2.070 481 A HA -0.185 4.135 4.320 0.000 0.000 0.220 481 A C 1.899 179.334 177.584 -0.249 0.000 1.159 481 A CA 1.254 53.121 52.037 -0.283 0.000 0.656 481 A CB -0.416 18.608 19.000 0.039 0.000 0.800 481 A HN 0.708 nan 8.150 nan 0.000 0.453 482 Q N 0.268 119.902 119.800 -0.275 0.000 2.084 482 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 482 Q C 2.009 177.899 176.000 -0.183 0.000 0.978 482 Q CA 2.789 58.481 55.803 -0.184 0.000 0.844 482 Q CB -0.482 28.158 28.738 -0.162 0.000 0.898 482 Q HN 0.676 nan 8.270 nan 0.000 0.426 483 T N -4.302 110.089 114.554 -0.271 0.000 2.990 483 T HA 0.237 4.587 4.350 0.000 0.000 0.250 483 T C 0.179 174.723 174.700 -0.261 0.000 1.041 483 T CA 0.430 62.405 62.100 -0.208 0.000 1.010 483 T CB 0.080 68.855 68.868 -0.156 0.000 1.003 483 T HN 0.423 nan 8.240 nan 0.000 0.499 484 E N 1.388 121.295 120.200 -0.488 0.000 2.645 484 E HA -0.138 4.212 4.350 0.000 0.000 0.282 484 E C -0.475 175.801 176.600 -0.539 0.000 1.013 484 E CA 0.611 56.672 56.400 -0.566 0.000 0.842 484 E CB -1.145 28.476 29.700 -0.131 0.000 1.396 484 E HN 0.948 nan 8.360 nan 0.000 0.404 485 E N -0.675 119.104 120.200 -0.702 0.000 2.312 485 E HA 0.490 4.840 4.350 0.000 0.000 0.267 485 E C -0.728 175.591 176.600 -0.467 0.000 0.894 485 E CA -0.930 55.276 56.400 -0.324 0.000 0.773 485 E CB 1.082 30.768 29.700 -0.023 0.000 1.241 485 E HN 0.081 nan 8.360 nan 0.000 0.432 486 Y N 0.398 120.697 120.300 -0.001 0.000 2.354 486 Y HA 0.644 5.194 4.550 0.000 0.000 0.322 486 Y C 1.119 177.236 175.900 0.363 0.000 1.253 486 Y CA 0.798 58.923 58.100 0.042 0.000 1.272 486 Y CB 1.977 40.577 38.460 0.233 0.000 1.255 486 Y HN 0.918 nan 8.280 nan 0.000 0.500 487 G N 0.260 109.386 108.800 0.543 0.000 2.455 487 G HA2 -0.049 3.911 3.960 0.000 0.000 0.223 487 G HA3 -0.049 3.911 3.960 0.000 0.000 0.223 487 G C -1.838 173.422 174.900 0.600 0.000 1.226 487 G CA -0.865 44.679 45.100 0.740 0.000 0.948 487 G HN 0.456 nan 8.290 nan 0.000 0.478 488 D N 0.934 121.551 120.400 0.362 0.000 2.441 488 D HA 0.329 4.969 4.640 0.000 0.000 0.221 488 D C 1.568 178.097 176.300 0.382 0.000 1.156 488 D CA -0.582 53.586 54.000 0.281 0.000 0.896 488 D CB 1.232 42.111 40.800 0.132 0.000 1.028 488 D HN 0.237 nan 8.370 nan 0.000 0.509 489 M N 3.615 123.416 119.600 0.335 0.000 2.192 489 M HA -0.195 4.285 4.480 0.000 0.000 0.259 489 M C 1.017 177.389 176.300 0.120 0.000 1.071 489 M CA 1.462 56.877 55.300 0.192 0.000 1.082 489 M CB -0.349 32.186 32.600 -0.108 0.000 1.373 489 M HN 0.393 nan 8.290 nan 0.000 0.408 490 F N -0.099 119.932 119.950 0.136 0.000 2.098 490 F HA -0.145 4.382 4.527 0.000 0.000 0.294 490 F C 2.172 178.001 175.800 0.050 0.000 1.107 490 F CA 1.478 59.524 58.000 0.077 0.000 1.234 490 F CB -0.678 38.353 39.000 0.051 0.000 1.002 490 F HN 0.065 nan 8.300 nan 0.000 0.472 491 K N -0.710 119.807 120.400 0.196 0.000 2.147 491 K HA -0.169 4.151 4.320 0.000 0.000 0.205 491 K C 1.984 178.569 176.600 -0.026 0.000 1.049 491 K CA 1.285 57.579 56.287 0.012 0.000 0.936 491 K CB -0.634 31.787 32.500 -0.132 0.000 0.722 491 K HN 0.218 nan 8.250 nan 0.000 0.446 492 F N 0.520 120.495 119.950 0.042 0.000 2.293 492 F HA -0.044 4.483 4.527 0.000 0.000 0.300 492 F C 1.761 177.554 175.800 -0.012 0.000 1.086 492 F CA 1.451 59.446 58.000 -0.009 0.000 1.375 492 F CB -0.253 38.713 39.000 -0.057 0.000 1.045 492 F HN 0.312 nan 8.300 nan 0.000 0.516 493 G N -0.386 108.530 108.800 0.192 0.000 2.144 493 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 493 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 493 G C -0.131 174.806 174.900 0.061 0.000 0.988 493 G CA 0.059 45.227 45.100 0.114 0.000 0.659 493 G HN 0.140 nan 8.290 nan 0.000 0.522 494 V N 2.392 122.328 119.914 0.037 0.000 2.258 494 V HA 0.582 4.702 4.120 0.000 0.000 0.258 494 V C 0.697 176.721 176.094 -0.116 0.000 1.121 494 V CA 0.145 62.413 62.300 -0.053 0.000 0.942 494 V CB -0.054 31.704 31.823 -0.109 0.000 1.170 494 V HN 0.571 nan 8.190 nan 0.000 0.487 495 I N -0.077 120.446 120.570 -0.079 0.000 3.002 495 I HA 0.841 5.011 4.170 0.000 0.000 0.310 495 I C -0.982 175.102 176.117 -0.055 0.000 1.087 495 I CA -0.723 60.516 61.300 -0.102 0.000 1.017 495 I CB 2.752 40.752 38.000 0.001 0.000 1.226 495 I HN 0.120 nan 8.210 nan 0.000 0.443 496 D N 2.471 122.843 120.400 -0.047 0.000 2.990 496 D HA 0.363 5.003 4.640 0.000 0.000 0.227 496 D C -2.803 173.500 176.300 0.004 0.000 1.249 496 D CA -1.005 52.982 54.000 -0.022 0.000 0.891 496 D CB 2.867 43.645 40.800 -0.036 0.000 1.647 496 D HN 0.280 nan 8.370 nan 0.000 0.530 497 P HA 0.044 nan 4.420 nan 0.000 0.260 497 P C 0.411 177.723 177.300 0.021 0.000 1.185 497 P CA 0.061 63.175 63.100 0.024 0.000 0.763 497 P CB 0.573 32.284 31.700 0.017 0.000 0.776 498 A N 4.965 127.805 122.820 0.033 0.000 2.125 498 A HA -0.201 4.119 4.320 0.000 0.000 0.219 498 A C 2.001 179.597 177.584 0.022 0.000 1.156 498 A CA 1.230 53.285 52.037 0.030 0.000 0.671 498 A CB -0.840 18.186 19.000 0.044 0.000 0.794 498 A HN 0.488 nan 8.150 nan 0.000 0.459 499 K N -0.237 120.175 120.400 0.019 0.000 2.288 499 K HA -0.004 4.316 4.320 0.000 0.000 0.201 499 K C 1.395 178.001 176.600 0.010 0.000 1.048 499 K CA 1.263 57.559 56.287 0.015 0.000 0.956 499 K CB -0.029 32.480 32.500 0.014 0.000 0.746 499 K HN 0.336 nan 8.250 nan 0.000 0.461 500 V N 0.278 120.197 119.914 0.008 0.000 2.685 500 V HA -0.097 4.023 4.120 0.000 0.000 0.244 500 V C 2.006 178.102 176.094 0.002 0.000 1.054 500 V CA 0.658 62.961 62.300 0.004 0.000 1.076 500 V CB 0.614 32.438 31.823 0.002 0.000 0.725 500 V HN 0.011 nan 8.190 nan 0.000 0.467 501 V N 0.380 120.295 119.914 0.002 0.000 3.078 501 V HA -0.114 4.006 4.120 0.000 0.000 0.265 501 V C 2.345 178.442 176.094 0.004 0.000 1.122 501 V CA 1.852 64.151 62.300 -0.001 0.000 1.141 501 V CB -0.719 31.102 31.823 -0.003 0.000 0.735 501 V HN 0.468 nan 8.190 nan 0.000 0.498 502 R N -0.472 120.033 120.500 0.007 0.000 2.123 502 R HA -0.034 4.306 4.340 0.000 0.000 0.209 502 R C 2.315 178.620 176.300 0.007 0.000 1.078 502 R CA 1.244 57.349 56.100 0.009 0.000 1.028 502 R CB -0.103 30.205 30.300 0.013 0.000 0.939 502 R HN 0.436 nan 8.270 nan 0.000 0.463 503 T N 1.105 115.663 114.554 0.006 0.000 2.777 503 T HA -0.054 4.296 4.350 0.000 0.000 0.266 503 T C 1.807 176.509 174.700 0.003 0.000 1.040 503 T CA 1.284 63.386 62.100 0.005 0.000 1.141 503 T CB -0.235 68.636 68.868 0.005 0.000 0.868 503 T HN 0.391 nan 8.240 nan 0.000 0.444 504 A N 1.610 124.431 122.820 0.002 0.000 1.873 504 A HA -0.086 4.234 4.320 0.000 0.000 0.218 504 A C 2.251 179.835 177.584 0.001 0.000 1.193 504 A CA 1.648 53.686 52.037 0.000 0.000 0.629 504 A CB -0.941 18.058 19.000 -0.002 0.000 0.826 504 A HN 0.432 nan 8.150 nan 0.000 0.447 505 L N -0.014 121.210 121.223 0.002 0.000 2.083 505 L HA -0.143 4.197 4.340 0.000 0.000 0.209 505 L C 2.144 179.017 176.870 0.004 0.000 1.083 505 L CA 2.386 57.228 54.840 0.003 0.000 0.752 505 L CB -0.561 41.500 42.059 0.004 0.000 0.899 505 L HN 0.535 nan 8.230 nan 0.000 0.433 506 E N -0.679 119.524 120.200 0.005 0.000 2.046 506 E HA -0.186 4.164 4.350 0.000 0.000 0.190 506 E C 1.782 178.385 176.600 0.004 0.000 0.982 506 E CA 1.182 57.585 56.400 0.005 0.000 0.800 506 E CB -0.197 29.506 29.700 0.005 0.000 0.756 506 E HN 0.515 nan 8.360 nan 0.000 0.449 507 D N 0.831 121.233 120.400 0.003 0.000 2.123 507 D HA -0.148 4.492 4.640 0.000 0.000 0.196 507 D C 1.871 178.173 176.300 0.003 0.000 0.992 507 D CA 1.331 55.332 54.000 0.003 0.000 0.833 507 D CB -0.247 40.554 40.800 0.002 0.000 0.954 507 D HN 0.146 nan 8.370 nan 0.000 0.455 508 A N 1.148 123.969 122.820 0.002 0.000 1.845 508 A HA -0.070 4.250 4.320 0.000 0.000 0.215 508 A C 2.328 179.914 177.584 0.003 0.000 1.195 508 A CA 2.486 54.525 52.037 0.002 0.000 0.616 508 A CB -0.986 18.015 19.000 0.001 0.000 0.832 508 A HN 0.234 nan 8.150 nan 0.000 0.443 509 A N -0.712 122.111 122.820 0.004 0.000 2.076 509 A HA -0.073 4.247 4.320 0.000 0.000 0.220 509 A C 2.387 179.974 177.584 0.005 0.000 1.160 509 A CA 2.126 54.166 52.037 0.005 0.000 0.653 509 A CB -0.808 18.195 19.000 0.005 0.000 0.801 509 A HN 0.665 nan 8.150 nan 0.000 0.455 510 S N -0.200 115.503 115.700 0.005 0.000 2.355 510 S HA -0.144 4.326 4.470 0.000 0.000 0.222 510 S C 2.002 176.604 174.600 0.005 0.000 1.031 510 S CA 2.125 60.328 58.200 0.004 0.000 0.993 510 S CB -0.696 62.506 63.200 0.004 0.000 0.859 510 S HN 0.919 nan 8.310 nan 0.000 0.453 511 V N 0.244 120.161 119.914 0.005 0.000 2.446 511 V HA 0.317 4.437 4.120 0.000 0.000 0.244 511 V C 2.705 178.803 176.094 0.007 0.000 1.039 511 V CA 1.220 63.523 62.300 0.005 0.000 1.045 511 V CB -1.734 30.092 31.823 0.005 0.000 0.681 511 V HN 0.493 nan 8.190 nan 0.000 0.459 512 A N 1.518 124.342 122.820 0.006 0.000 2.042 512 A HA -0.078 4.242 4.320 0.000 0.000 0.222 512 A C 2.295 179.884 177.584 0.009 0.000 1.167 512 A CA 2.298 54.339 52.037 0.007 0.000 0.649 512 A CB -1.406 17.598 19.000 0.006 0.000 0.809 512 A HN 0.740 nan 8.150 nan 0.000 0.457 513 G N -0.671 108.134 108.800 0.008 0.000 2.396 513 G HA2 -0.001 3.959 3.960 0.000 0.000 0.214 513 G HA3 -0.001 3.959 3.960 0.000 0.000 0.214 513 G C 1.529 176.435 174.900 0.011 0.000 1.166 513 G CA 0.744 45.849 45.100 0.009 0.000 0.793 513 G HN 0.421 nan 8.290 nan 0.000 0.533 514 L N 0.035 121.264 121.223 0.010 0.000 1.994 514 L HA -0.015 4.325 4.340 0.000 0.000 0.208 514 L C 2.938 179.816 176.870 0.014 0.000 1.071 514 L CA 0.708 55.555 54.840 0.011 0.000 0.745 514 L CB -0.544 41.520 42.059 0.009 0.000 0.892 514 L HN 0.168 nan 8.230 nan 0.000 0.431 515 L N -0.198 121.033 121.223 0.014 0.000 1.970 515 L HA -0.282 4.058 4.340 0.000 0.000 0.212 515 L C 2.559 179.440 176.870 0.019 0.000 1.071 515 L CA 1.595 56.445 54.840 0.017 0.000 0.751 515 L CB -0.508 41.560 42.059 0.016 0.000 0.889 515 L HN 0.240 nan 8.230 nan 0.000 0.432 516 I N -0.062 120.518 120.570 0.016 0.000 2.399 516 I HA -0.254 3.916 4.170 0.000 0.000 0.254 516 I C 1.712 177.840 176.117 0.019 0.000 1.146 516 I CA 1.783 63.092 61.300 0.016 0.000 1.412 516 I CB -0.377 37.631 38.000 0.013 0.000 1.076 516 I HN 0.449 nan 8.210 nan 0.000 0.432 517 T N -3.432 111.133 114.554 0.019 0.000 3.243 517 T HA 0.179 4.529 4.350 0.000 0.000 0.264 517 T C 0.397 175.113 174.700 0.027 0.000 1.000 517 T CA -0.350 61.763 62.100 0.022 0.000 0.901 517 T CB -0.253 68.626 68.868 0.018 0.000 1.083 517 T HN -0.090 nan 8.240 nan 0.000 0.559 518 T N 2.147 116.719 114.554 0.029 0.000 2.767 518 T HA 0.342 4.692 4.350 0.000 0.000 0.288 518 T C 0.562 175.290 174.700 0.046 0.000 0.963 518 T CA -0.554 61.567 62.100 0.034 0.000 1.019 518 T CB 1.620 70.507 68.868 0.031 0.000 0.923 518 T HN 0.114 nan 8.240 nan 0.000 0.468 519 E N 1.072 121.308 120.200 0.060 0.000 2.413 519 E HA 0.363 4.713 4.350 0.000 0.000 0.203 519 E C 0.233 176.904 176.600 0.119 0.000 0.957 519 E CA 0.098 56.554 56.400 0.093 0.000 0.950 519 E CB 0.968 30.733 29.700 0.109 0.000 0.957 519 E HN 0.715 nan 8.360 nan 0.000 0.497 520 A N 0.637 123.492 122.820 0.058 0.000 2.574 520 A HA 0.734 5.054 4.320 0.000 0.000 0.297 520 A C -0.996 176.552 177.584 -0.060 0.000 1.062 520 A CA -0.618 51.384 52.037 -0.059 0.000 0.686 520 A CB 1.202 20.150 19.000 -0.087 0.000 1.285 520 A HN 0.012 nan 8.150 nan 0.000 0.403 521 M N 1.663 121.218 119.600 -0.076 0.000 2.464 521 M HA 0.591 5.071 4.480 0.000 0.000 0.308 521 M C -1.206 175.131 176.300 0.061 0.000 1.127 521 M CA -0.175 55.160 55.300 0.058 0.000 0.913 521 M CB 2.228 34.985 32.600 0.262 0.000 1.689 521 M HN 0.524 nan 8.290 nan 0.000 0.445 522 I N 2.047 122.609 120.570 -0.014 0.000 2.439 522 I HA 0.664 4.834 4.170 0.000 0.000 0.283 522 I C -0.533 175.498 176.117 -0.144 0.000 1.023 522 I CA -0.449 60.827 61.300 -0.041 0.000 1.100 522 I CB 1.608 39.580 38.000 -0.046 0.000 1.238 522 I HN 0.800 nan 8.210 nan 0.000 0.445 523 A N 4.810 127.503 122.820 -0.211 0.000 2.354 523 A HA 0.700 5.020 4.320 0.000 0.000 0.321 523 A C -0.539 176.956 177.584 -0.149 0.000 1.125 523 A CA -0.597 51.231 52.037 -0.349 0.000 0.799 523 A CB 1.352 19.816 19.000 -0.893 0.000 1.293 523 A HN 0.649 nan 8.150 nan 0.000 0.452 524 E N 0.907 121.032 120.200 -0.125 0.000 2.390 524 E HA 0.219 4.569 4.350 0.000 0.000 0.261 524 E C -0.243 176.341 176.600 -0.027 0.000 1.076 524 E CA -0.057 56.309 56.400 -0.057 0.000 0.905 524 E CB 0.540 30.209 29.700 -0.050 0.000 0.984 524 E HN 0.376 nan 8.360 nan 0.000 0.427 525 K N 3.594 123.995 120.400 0.001 0.000 2.218 525 K HA 0.263 4.583 4.320 0.000 0.000 0.276 525 K C -1.866 174.741 176.600 0.012 0.000 1.022 525 K CA -1.474 54.825 56.287 0.020 0.000 0.946 525 K CB 0.525 33.041 32.500 0.026 0.000 1.000 525 K HN 0.562 nan 8.250 nan 0.000 0.468 526 P HA 0.000 nan 4.420 nan 0.000 0.216 526 P CA 0.000 63.108 63.100 0.014 0.000 0.800 526 P CB 0.000 31.713 31.700 0.021 0.000 0.726