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_B 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 0.219 123.044 122.820 0.008 0.000 2.624 3 A HA 0.417 4.737 4.320 0.000 0.000 0.231 3 A C 0.179 177.771 177.584 0.013 0.000 1.034 3 A CA 1.062 53.107 52.037 0.014 0.000 0.754 3 A CB -0.430 18.581 19.000 0.017 0.000 0.953 3 A HN 0.638 nan 8.150 nan 0.000 0.509 4 K N 1.732 122.144 120.400 0.021 0.000 2.426 4 K HA 0.445 4.765 4.320 0.000 0.000 0.251 4 K C -0.954 175.676 176.600 0.049 0.000 0.941 4 K CA -0.706 55.595 56.287 0.023 0.000 0.808 4 K CB 2.351 34.858 32.500 0.012 0.000 1.265 4 K HN 0.769 nan 8.250 nan 0.000 0.432 5 E N 2.068 122.319 120.200 0.084 0.000 2.129 5 E HA 0.249 4.599 4.350 0.000 0.000 0.268 5 E C -1.139 175.570 176.600 0.181 0.000 0.900 5 E CA -0.633 55.855 56.400 0.147 0.000 0.755 5 E CB 1.944 31.793 29.700 0.248 0.000 1.117 5 E HN 0.202 nan 8.360 nan 0.000 0.410 6 V N 4.695 124.637 119.914 0.046 0.000 2.347 6 V HA 0.249 4.369 4.120 0.000 0.000 0.280 6 V C 0.024 175.946 176.094 -0.287 0.000 1.021 6 V CA -0.575 61.650 62.300 -0.125 0.000 0.847 6 V CB 1.310 32.998 31.823 -0.226 0.000 0.990 6 V HN 0.476 nan 8.190 nan 0.000 0.444 7 K N 3.852 124.068 120.400 -0.306 0.000 2.159 7 K HA 0.689 5.009 4.320 0.000 0.000 0.266 7 K C -1.053 175.276 176.600 -0.452 0.000 0.975 7 K CA -0.164 55.895 56.287 -0.379 0.000 0.865 7 K CB 1.260 33.416 32.500 -0.574 0.000 1.087 7 K HN 0.429 nan 8.250 nan 0.000 0.446 8 F N 1.432 121.355 119.950 -0.045 0.000 2.613 8 F HA 0.341 4.868 4.527 0.000 0.000 0.342 8 F C 1.213 176.998 175.800 -0.025 0.000 1.066 8 F CA -0.712 57.278 58.000 -0.017 0.000 1.002 8 F CB 0.774 39.767 39.000 -0.012 0.000 1.319 8 F HN 0.665 nan 8.300 nan 0.000 0.495 9 N N 0.370 119.207 118.700 0.229 0.000 1.117 9 N HA -0.379 4.361 4.740 0.000 0.000 0.114 9 N C 1.729 177.273 175.510 0.057 0.000 0.673 9 N CA 1.898 55.016 53.050 0.112 0.000 0.828 9 N CB -1.091 37.449 38.487 0.087 0.000 1.151 9 N HN 0.730 nan 8.380 nan 0.000 0.657 10 S N -0.622 115.099 115.700 0.036 0.000 2.374 10 S HA -0.227 4.243 4.470 0.000 0.000 0.227 10 S C 1.635 176.233 174.600 -0.003 0.000 1.037 10 S CA 2.340 60.549 58.200 0.015 0.000 1.024 10 S CB -0.699 62.507 63.200 0.010 0.000 0.861 10 S HN 0.630 nan 8.310 nan 0.000 0.456 11 D N 1.691 122.084 120.400 -0.012 0.000 2.190 11 D HA -0.045 4.595 4.640 0.000 0.000 0.200 11 D C 1.890 178.130 176.300 -0.100 0.000 0.992 11 D CA 1.492 55.458 54.000 -0.057 0.000 0.854 11 D CB -0.562 40.200 40.800 -0.063 0.000 0.936 11 D HN 0.598 nan 8.370 nan 0.000 0.462 12 A N -0.549 122.230 122.820 -0.070 0.000 2.030 12 A HA 0.071 4.391 4.320 0.000 0.000 0.215 12 A C 2.224 179.810 177.584 0.004 0.000 1.164 12 A CA 0.385 52.385 52.037 -0.062 0.000 0.697 12 A CB -0.056 18.926 19.000 -0.029 0.000 0.827 12 A HN 0.094 nan 8.150 nan 0.000 0.457 13 R N -0.102 120.402 120.500 0.006 0.000 2.062 13 R HA -0.055 4.285 4.340 0.000 0.000 0.226 13 R C 1.268 177.575 176.300 0.013 0.000 1.125 13 R CA 1.266 57.377 56.100 0.018 0.000 0.966 13 R CB -0.292 30.018 30.300 0.018 0.000 0.861 13 R HN 0.359 nan 8.270 nan 0.000 0.433 14 D N 0.388 120.788 120.400 0.000 0.000 2.190 14 D HA -0.161 4.479 4.640 0.000 0.000 0.200 14 D C 1.859 178.162 176.300 0.005 0.000 0.992 14 D CA 1.210 55.210 54.000 -0.001 0.000 0.854 14 D CB -0.066 40.728 40.800 -0.010 0.000 0.936 14 D HN 0.195 nan 8.370 nan 0.000 0.462 15 R N -0.511 119.992 120.500 0.006 0.000 2.093 15 R HA 0.107 4.447 4.340 0.000 0.000 0.224 15 R C 2.364 178.700 176.300 0.060 0.000 1.101 15 R CA 0.507 56.627 56.100 0.033 0.000 0.979 15 R CB -0.177 30.146 30.300 0.038 0.000 0.877 15 R HN 0.204 nan 8.270 nan 0.000 0.441 16 M N 0.376 120.012 119.600 0.060 0.000 2.099 16 M HA -0.155 4.325 4.480 0.000 0.000 0.262 16 M C 2.098 178.419 176.300 0.034 0.000 1.067 16 M CA 1.273 56.605 55.300 0.055 0.000 1.124 16 M CB -0.175 32.455 32.600 0.049 0.000 1.353 16 M HN 0.076 nan 8.290 nan 0.000 0.410 17 L N 0.405 121.644 121.223 0.026 0.000 2.127 17 L HA -0.221 4.119 4.340 0.000 0.000 0.211 17 L C 2.028 178.908 176.870 0.016 0.000 1.089 17 L CA 1.932 56.782 54.840 0.017 0.000 0.757 17 L CB -0.554 41.512 42.059 0.013 0.000 0.899 17 L HN 0.165 nan 8.230 nan 0.000 0.434 18 K N -1.161 119.251 120.400 0.020 0.000 2.025 18 K HA -0.047 4.273 4.320 0.000 0.000 0.207 18 K C 1.951 178.563 176.600 0.020 0.000 1.049 18 K CA 1.182 57.480 56.287 0.019 0.000 0.933 18 K CB -0.608 31.905 32.500 0.022 0.000 0.714 18 K HN 0.492 nan 8.250 nan 0.000 0.438 19 G N -0.107 108.708 108.800 0.026 0.000 2.448 19 G HA2 -0.150 3.810 3.960 0.000 0.000 0.218 19 G HA3 -0.150 3.810 3.960 0.000 0.000 0.218 19 G C 1.424 176.333 174.900 0.014 0.000 1.135 19 G CA 0.435 45.548 45.100 0.022 0.000 0.784 19 G HN 0.106 nan 8.290 nan 0.000 0.543 20 V N 1.230 121.152 119.914 0.014 0.000 2.346 20 V HA -0.122 3.998 4.120 0.000 0.000 0.244 20 V C 2.589 178.687 176.094 0.006 0.000 1.037 20 V CA 1.522 63.827 62.300 0.009 0.000 1.029 20 V CB -0.366 31.463 31.823 0.010 0.000 0.663 20 V HN 0.281 nan 8.190 nan 0.000 0.454 21 N N 0.182 118.886 118.700 0.007 0.000 2.205 21 N HA -0.119 4.621 4.740 0.000 0.000 0.186 21 N C 1.736 177.248 175.510 0.002 0.000 1.015 21 N CA 1.532 54.584 53.050 0.004 0.000 0.862 21 N CB -0.254 38.235 38.487 0.004 0.000 0.986 21 N HN 0.434 nan 8.380 nan 0.000 0.429 22 I N 0.332 120.905 120.570 0.004 0.000 2.163 22 I HA -0.236 3.934 4.170 0.000 0.000 0.240 22 I C 2.219 178.336 176.117 0.001 0.000 1.081 22 I CA 0.578 61.880 61.300 0.003 0.000 1.353 22 I CB -0.134 37.869 38.000 0.005 0.000 1.054 22 I HN 0.063 nan 8.210 nan 0.000 0.407 23 L N 1.113 122.337 121.223 0.001 0.000 2.046 23 L HA -0.151 4.189 4.340 0.000 0.000 0.208 23 L C 2.404 179.273 176.870 -0.002 0.000 1.077 23 L CA 2.250 57.090 54.840 -0.000 0.000 0.747 23 L CB -0.736 41.323 42.059 0.001 0.000 0.896 23 L HN 0.175 nan 8.230 nan 0.000 0.432 24 A N -1.202 121.617 122.820 -0.001 0.000 1.970 24 A HA -0.114 4.206 4.320 0.000 0.000 0.216 24 A C 1.912 179.493 177.584 -0.005 0.000 1.170 24 A CA 1.413 53.448 52.037 -0.003 0.000 0.645 24 A CB -0.613 18.385 19.000 -0.003 0.000 0.816 24 A HN 0.516 nan 8.150 nan 0.000 0.447 25 D N -0.002 120.396 120.400 -0.004 0.000 2.234 25 D HA 0.079 4.719 4.640 0.000 0.000 0.205 25 D C 2.037 178.333 176.300 -0.007 0.000 0.962 25 D CA 1.191 55.188 54.000 -0.006 0.000 0.855 25 D CB -0.117 40.681 40.800 -0.005 0.000 0.951 25 D HN 0.427 nan 8.370 nan 0.000 0.500 26 A N 0.198 123.014 122.820 -0.006 0.000 1.935 26 A HA -0.012 4.308 4.320 0.000 0.000 0.214 26 A C 2.378 179.957 177.584 -0.008 0.000 1.178 26 A CA 0.549 52.581 52.037 -0.007 0.000 0.640 26 A CB -0.315 18.681 19.000 -0.007 0.000 0.825 26 A HN 0.113 nan 8.150 nan 0.000 0.447 27 V N 1.224 121.133 119.914 -0.008 0.000 2.407 27 V HA -0.162 3.958 4.120 0.000 0.000 0.245 27 V C 2.546 178.634 176.094 -0.010 0.000 1.041 27 V CA 1.979 64.274 62.300 -0.008 0.000 1.040 27 V CB -0.430 31.389 31.823 -0.007 0.000 0.671 27 V HN 0.758 nan 8.190 nan 0.000 0.455 28 K N 1.430 121.824 120.400 -0.010 0.000 2.442 28 K HA -0.104 4.216 4.320 0.000 0.000 0.198 28 K C 1.753 178.346 176.600 -0.013 0.000 1.042 28 K CA 1.829 58.109 56.287 -0.011 0.000 0.958 28 K CB -0.364 32.129 32.500 -0.011 0.000 0.766 28 K HN 0.514 nan 8.250 nan 0.000 0.474 29 V N -0.228 119.679 119.914 -0.012 0.000 2.970 29 V HA -0.054 4.066 4.120 0.000 0.000 0.260 29 V C 1.566 177.652 176.094 -0.013 0.000 1.100 29 V CA 1.421 63.714 62.300 -0.012 0.000 1.122 29 V CB -1.106 30.710 31.823 -0.011 0.000 0.721 29 V HN 0.446 nan 8.190 nan 0.000 0.483 30 T N -0.733 113.814 114.554 -0.013 0.000 3.218 30 T HA 0.597 4.947 4.350 0.000 0.000 0.236 30 T C -0.552 174.140 174.700 -0.014 0.000 1.005 30 T CA -0.307 61.785 62.100 -0.013 0.000 1.055 30 T CB -0.090 68.771 68.868 -0.012 0.000 1.136 30 T HN 0.272 nan 8.240 nan 0.000 0.577 31 L N 1.579 122.793 121.223 -0.015 0.000 2.356 31 L HA 0.808 5.148 4.340 0.000 0.000 0.277 31 L C 0.399 177.258 176.870 -0.019 0.000 0.996 31 L CA 0.911 55.740 54.840 -0.017 0.000 0.822 31 L CB 1.208 43.256 42.059 -0.017 0.000 1.256 31 L HN 0.770 nan 8.230 nan 0.000 0.413 32 G N 4.654 113.440 108.800 -0.022 0.000 2.631 32 G HA2 -0.127 3.833 3.960 0.000 0.000 0.504 32 G HA3 -0.127 3.833 3.960 0.000 0.000 0.504 32 G C -2.236 172.647 174.900 -0.029 0.000 1.306 32 G CA -0.257 44.827 45.100 -0.027 0.000 0.897 32 G HN 0.542 nan 8.290 nan 0.000 0.520 33 P HA 0.114 nan 4.420 nan 0.000 0.229 33 P C 0.672 177.954 177.300 -0.030 0.000 1.160 33 P CA 1.035 64.111 63.100 -0.040 0.000 0.777 33 P CB 0.168 31.831 31.700 -0.061 0.000 0.814 34 K N 0.642 121.028 120.400 -0.023 0.000 2.832 34 K HA 0.331 4.651 4.320 0.000 0.000 0.211 34 K C 0.869 177.460 176.600 -0.014 0.000 1.112 34 K CA -0.383 55.895 56.287 -0.016 0.000 1.108 34 K CB 0.263 32.757 32.500 -0.010 0.000 0.899 34 K HN 0.023 nan 8.250 nan 0.000 0.464 35 G N 0.993 109.783 108.800 -0.016 0.000 2.544 35 G HA2 0.207 4.167 3.960 0.000 0.000 0.242 35 G HA3 0.207 4.167 3.960 0.000 0.000 0.242 35 G C -0.156 174.736 174.900 -0.013 0.000 1.247 35 G CA -0.274 44.817 45.100 -0.014 0.000 0.840 35 G HN 0.130 nan 8.290 nan 0.000 0.578 36 R N 0.101 120.593 120.500 -0.012 0.000 2.643 36 R HA 0.309 4.649 4.340 0.000 0.000 0.272 36 R C 0.631 176.924 176.300 -0.012 0.000 0.995 36 R CA -0.722 55.371 56.100 -0.012 0.000 1.032 36 R CB 0.723 31.017 30.300 -0.011 0.000 1.126 36 R HN 0.617 nan 8.270 nan 0.000 0.505 37 N N -0.255 118.438 118.700 -0.012 0.000 2.408 37 N HA 0.285 5.025 4.740 0.000 0.000 0.260 37 N C -0.909 174.593 175.510 -0.014 0.000 1.242 37 N CA -0.274 52.768 53.050 -0.013 0.000 0.959 37 N CB 1.227 39.706 38.487 -0.013 0.000 1.201 37 N HN 0.040 nan 8.380 nan 0.000 0.511 38 V N 1.635 121.540 119.914 -0.015 0.000 2.447 38 V HA 0.156 4.276 4.120 0.000 0.000 0.292 38 V C -0.095 175.987 176.094 -0.020 0.000 1.021 38 V CA -0.787 61.504 62.300 -0.016 0.000 0.850 38 V CB 1.753 33.567 31.823 -0.015 0.000 1.005 38 V HN 0.329 nan 8.190 nan 0.000 0.426 39 V N 6.732 126.634 119.914 -0.021 0.000 2.530 39 V HA 0.410 4.530 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 -0.046 62.238 62.300 -0.026 0.000 0.997 39 V CB 1.257 33.065 31.823 -0.024 0.000 0.987 39 V HN 0.656 nan 8.190 nan 0.000 0.477 40 I N 3.490 124.036 120.570 -0.040 0.000 2.382 40 I HA 0.291 4.461 4.170 0.000 0.000 0.286 40 I C -0.140 175.936 176.117 -0.067 0.000 1.002 40 I CA -0.608 60.664 61.300 -0.047 0.000 1.135 40 I CB 1.682 39.654 38.000 -0.047 0.000 1.288 40 I HN 0.528 nan 8.210 nan 0.000 0.448 41 D N 6.993 127.355 120.400 -0.063 0.000 2.472 41 D HA -0.006 4.634 4.640 0.000 0.000 0.248 41 D C -0.285 175.939 176.300 -0.126 0.000 1.174 41 D CA 0.615 54.568 54.000 -0.079 0.000 0.883 41 D CB 0.759 41.526 40.800 -0.055 0.000 1.149 41 D HN 0.231 nan 8.370 nan 0.000 0.488 42 K N 2.682 122.969 120.400 -0.189 0.000 2.213 42 K HA 0.162 4.482 4.320 0.000 0.000 0.270 42 K C 0.709 177.081 176.600 -0.380 0.000 1.002 42 K CA -0.423 55.646 56.287 -0.363 0.000 0.868 42 K CB 1.344 33.571 32.500 -0.454 0.000 1.093 42 K HN 0.346 nan 8.250 nan 0.000 0.454 43 S N 2.702 118.172 115.700 -0.384 0.000 2.528 43 S HA -0.098 4.372 4.470 0.000 0.000 0.244 43 S C -0.071 174.590 174.600 0.102 0.000 0.982 43 S CA 0.858 59.018 58.200 -0.066 0.000 0.953 43 S CB -0.433 62.876 63.200 0.181 0.000 0.754 43 S HN 0.503 nan 8.310 nan 0.000 0.529 44 F N -2.025 117.925 119.950 0.000 0.000 2.689 44 F HA 0.675 5.202 4.527 0.000 0.000 0.332 44 F C 0.289 176.089 175.800 -0.001 0.000 1.209 44 F CA -0.593 57.407 58.000 -0.000 0.000 1.028 44 F CB 0.499 39.499 39.000 -0.000 0.000 1.291 44 F HN 0.077 nan 8.300 nan 0.000 0.500 45 G N 1.342 110.191 108.800 0.080 0.000 2.475 45 G HA2 0.346 4.306 3.960 0.000 0.000 0.223 45 G HA3 0.346 4.306 3.960 0.000 0.000 0.223 45 G C -0.656 174.229 174.900 -0.024 0.000 1.201 45 G CA -0.138 44.984 45.100 0.036 0.000 0.962 45 G HN 1.671 nan 8.290 nan 0.000 0.586 46 A N 1.758 124.558 122.820 -0.032 0.000 2.279 46 A HA 0.847 5.167 4.320 0.000 0.000 0.303 46 A C -1.474 176.064 177.584 -0.076 0.000 1.108 46 A CA -0.350 51.662 52.037 -0.042 0.000 0.830 46 A CB 0.475 19.460 19.000 -0.025 0.000 1.106 46 A HN 0.862 nan 8.150 nan 0.000 0.493 47 P HA 0.165 nan 4.420 nan 0.000 0.272 47 P C -0.702 176.556 177.300 -0.071 0.000 1.230 47 P CA -0.315 62.737 63.100 -0.079 0.000 0.788 47 P CB 0.556 32.222 31.700 -0.057 0.000 0.949 48 R N 2.243 122.696 120.500 -0.078 0.000 2.234 48 R HA 0.384 4.724 4.340 0.000 0.000 0.324 48 R C -0.181 176.094 176.300 -0.042 0.000 1.054 48 R CA -0.459 55.605 56.100 -0.060 0.000 0.912 48 R CB -0.074 30.185 30.300 -0.068 0.000 1.030 48 R HN 0.473 nan 8.270 nan 0.000 0.455 49 I N 3.920 124.471 120.570 -0.032 0.000 2.304 49 I HA 0.186 4.356 4.170 0.000 0.000 0.291 49 I C 0.285 176.390 176.117 -0.020 0.000 1.018 49 I CA -0.159 61.127 61.300 -0.024 0.000 1.260 49 I CB 1.706 39.694 38.000 -0.020 0.000 1.390 49 I HN 0.599 nan 8.210 nan 0.000 0.475 50 T N 5.204 119.746 114.554 -0.019 0.000 2.883 50 T HA 0.401 4.751 4.350 0.000 0.000 0.296 50 T C 0.259 174.951 174.700 -0.014 0.000 1.117 50 T CA -0.469 61.622 62.100 -0.016 0.000 1.006 50 T CB 2.091 70.950 68.868 -0.016 0.000 1.191 50 T HN 0.657 nan 8.240 nan 0.000 0.508 51 K N 0.594 120.987 120.400 -0.012 0.000 2.481 51 K HA 0.139 4.459 4.320 0.000 0.000 0.210 51 K C -0.487 176.106 176.600 -0.011 0.000 1.161 51 K CA -0.212 56.068 56.287 -0.012 0.000 1.023 51 K CB 0.569 33.062 32.500 -0.012 0.000 0.971 51 K HN 0.528 nan 8.250 nan 0.000 0.577 52 D N 1.011 121.405 120.400 -0.010 0.000 2.348 52 D HA 0.031 4.671 4.640 0.000 0.000 0.259 52 D C 1.100 177.395 176.300 -0.008 0.000 1.296 52 D CA 0.113 54.108 54.000 -0.008 0.000 0.931 52 D CB 0.940 41.736 40.800 -0.006 0.000 1.067 52 D HN 0.256 nan 8.370 nan 0.000 0.503 53 G N 2.598 111.393 108.800 -0.008 0.000 2.564 53 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 53 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 53 G C 1.362 176.259 174.900 -0.006 0.000 1.124 53 G CA 0.456 45.552 45.100 -0.008 0.000 0.764 53 G HN 0.487 nan 8.290 nan 0.000 0.550 54 V N 0.823 120.734 119.914 -0.004 0.000 2.725 54 V HA -0.079 4.041 4.120 0.000 0.000 0.247 54 V C 2.803 178.896 176.094 -0.002 0.000 1.058 54 V CA 1.788 64.086 62.300 -0.002 0.000 1.080 54 V CB 0.180 32.003 31.823 -0.000 0.000 0.713 54 V HN 0.417 nan 8.190 nan 0.000 0.465 55 S N -0.028 115.670 115.700 -0.004 0.000 2.436 55 S HA -0.069 4.401 4.470 0.000 0.000 0.228 55 S C 1.918 176.514 174.600 -0.007 0.000 1.014 55 S CA 0.888 59.085 58.200 -0.005 0.000 0.950 55 S CB 0.031 63.227 63.200 -0.007 0.000 0.784 55 S HN 0.354 nan 8.310 nan 0.000 0.504 56 V N 2.415 122.324 119.914 -0.008 0.000 2.283 56 V HA -0.092 4.028 4.120 0.000 0.000 0.243 56 V C 2.906 178.996 176.094 -0.007 0.000 1.039 56 V CA 1.568 63.863 62.300 -0.009 0.000 1.016 56 V CB -1.358 30.459 31.823 -0.010 0.000 0.650 56 V HN 0.553 nan 8.190 nan 0.000 0.449 57 A N 0.033 122.850 122.820 -0.005 0.000 1.958 57 A HA -0.301 4.019 4.320 0.000 0.000 0.221 57 A C 2.246 179.828 177.584 -0.002 0.000 1.178 57 A CA 2.283 54.318 52.037 -0.004 0.000 0.642 57 A CB -0.489 18.510 19.000 -0.003 0.000 0.816 57 A HN 0.599 nan 8.150 nan 0.000 0.453 58 K N -0.650 119.749 120.400 -0.002 0.000 2.097 58 K HA -0.086 4.234 4.320 0.000 0.000 0.205 58 K C 1.614 178.213 176.600 -0.001 0.000 1.050 58 K CA 1.142 57.429 56.287 -0.000 0.000 0.938 58 K CB -0.106 32.395 32.500 0.002 0.000 0.718 58 K HN 0.385 nan 8.250 nan 0.000 0.442 59 E N 0.697 120.894 120.200 -0.004 0.000 2.347 59 E HA -0.056 4.294 4.350 0.000 0.000 0.196 59 E C 0.535 177.132 176.600 -0.005 0.000 1.008 59 E CA 0.484 56.880 56.400 -0.007 0.000 0.852 59 E CB 0.041 29.734 29.700 -0.013 0.000 0.783 59 E HN 0.196 nan 8.360 nan 0.000 0.505 60 I N 1.930 122.498 120.570 -0.004 0.000 2.436 60 I HA 0.094 4.264 4.170 0.000 0.000 0.289 60 I C 0.357 176.473 176.117 -0.002 0.000 1.083 60 I CA 0.233 61.532 61.300 -0.003 0.000 1.372 60 I CB 0.053 38.051 38.000 -0.003 0.000 1.408 60 I HN -0.052 nan 8.210 nan 0.000 0.516 61 E N 7.507 127.706 120.200 -0.002 0.000 2.542 61 E HA 0.327 4.677 4.350 0.000 0.000 0.298 61 E C -1.230 175.370 176.600 -0.000 0.000 0.980 61 E CA -0.463 55.936 56.400 -0.002 0.000 0.792 61 E CB 1.088 30.787 29.700 -0.001 0.000 1.463 61 E HN 0.464 nan 8.360 nan 0.000 0.389 62 L N 2.240 123.463 121.223 0.001 0.000 2.452 62 L HA 0.161 4.501 4.340 0.000 0.000 0.267 62 L C 1.899 178.772 176.870 0.005 0.000 1.188 62 L CA -0.011 54.832 54.840 0.005 0.000 0.821 62 L CB 0.981 43.047 42.059 0.011 0.000 1.102 62 L HN 0.589 nan 8.230 nan 0.000 0.470 63 S N -0.249 115.456 115.700 0.009 0.000 2.377 63 S HA -0.132 4.338 4.470 0.000 0.000 0.223 63 S C 0.761 175.369 174.600 0.015 0.000 1.030 63 S CA 0.300 58.505 58.200 0.010 0.000 0.970 63 S CB -0.153 63.054 63.200 0.012 0.000 0.830 63 S HN 0.786 nan 8.310 nan 0.000 0.473 64 D N 2.090 122.510 120.400 0.032 0.000 2.363 64 D HA 0.061 4.701 4.640 0.000 0.000 0.263 64 D C 0.759 177.087 176.300 0.046 0.000 1.258 64 D CA -0.002 54.035 54.000 0.062 0.000 0.907 64 D CB 0.725 41.578 40.800 0.090 0.000 1.107 64 D HN 0.004 nan 8.370 nan 0.000 0.495 65 K N 3.570 123.968 120.400 -0.004 0.000 2.097 65 K HA -0.235 4.085 4.320 0.000 0.000 0.214 65 K C 1.854 178.307 176.600 -0.245 0.000 1.052 65 K CA 1.507 57.697 56.287 -0.162 0.000 0.932 65 K CB -0.607 31.713 32.500 -0.299 0.000 0.716 65 K HN 0.525 nan 8.250 nan 0.000 0.455 66 F N 1.085 121.024 119.950 -0.018 0.000 2.098 66 F HA -0.080 4.447 4.527 -0.000 0.000 0.294 66 F C 2.535 178.325 175.800 -0.016 0.000 1.107 66 F CA 1.122 59.109 58.000 -0.022 0.000 1.234 66 F CB -0.510 38.475 39.000 -0.025 0.000 1.002 66 F HN 0.129 nan 8.300 nan 0.000 0.472 67 E N 0.145 120.448 120.200 0.170 0.000 2.130 67 E HA -0.269 4.081 4.350 0.000 0.000 0.196 67 E C 2.041 178.667 176.600 0.043 0.000 0.998 67 E CA 1.181 57.635 56.400 0.089 0.000 0.806 67 E CB -0.361 29.380 29.700 0.068 0.000 0.738 67 E HN 0.388 nan 8.360 nan 0.000 0.459 68 N N 0.111 118.822 118.700 0.019 0.000 2.244 68 N HA -0.149 4.591 4.740 0.000 0.000 0.183 68 N C 1.864 177.363 175.510 -0.018 0.000 1.016 68 N CA 0.749 53.794 53.050 -0.007 0.000 0.866 68 N CB 0.032 38.504 38.487 -0.025 0.000 0.980 68 N HN 0.171 nan 8.380 nan 0.000 0.430 69 M N 0.152 119.732 119.600 -0.032 0.000 2.117 69 M HA -0.065 4.415 4.480 0.000 0.000 0.262 69 M C 2.183 178.480 176.300 -0.006 0.000 1.065 69 M CA 1.545 56.823 55.300 -0.037 0.000 1.114 69 M CB -0.318 32.243 32.600 -0.065 0.000 1.361 69 M HN 0.186 nan 8.290 nan 0.000 0.408 70 G N -0.416 108.394 108.800 0.016 0.000 2.446 70 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 70 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 70 G C 1.532 176.438 174.900 0.010 0.000 1.168 70 G CA 1.033 46.145 45.100 0.020 0.000 0.771 70 G HN 0.559 nan 8.290 nan 0.000 0.551 71 A N -0.324 122.501 122.820 0.008 0.000 1.873 71 A HA -0.028 4.292 4.320 0.000 0.000 0.215 71 A C 2.395 179.978 177.584 -0.001 0.000 1.186 71 A CA 2.090 54.129 52.037 0.004 0.000 0.616 71 A CB -0.483 18.519 19.000 0.004 0.000 0.823 71 A HN 0.284 nan 8.150 nan 0.000 0.442 72 Q N -0.621 119.175 119.800 -0.006 0.000 2.112 72 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 72 Q C 2.078 178.074 176.000 -0.007 0.000 0.987 72 Q CA 1.813 57.611 55.803 -0.009 0.000 0.858 72 Q CB -0.514 28.214 28.738 -0.017 0.000 0.905 72 Q HN 0.764 nan 8.270 nan 0.000 0.420 73 M N -1.264 118.333 119.600 -0.006 0.000 2.139 73 M HA -0.186 4.294 4.480 0.000 0.000 0.260 73 M C 2.110 178.410 176.300 -0.001 0.000 1.078 73 M CA 1.350 56.648 55.300 -0.003 0.000 1.106 73 M CB -0.503 32.096 32.600 -0.001 0.000 1.275 73 M HN 0.007 nan 8.290 nan 0.000 0.425 74 V N 0.795 120.710 119.914 0.001 0.000 2.250 74 V HA -0.368 3.752 4.120 0.000 0.000 0.253 74 V C 2.361 178.455 176.094 0.000 0.000 1.065 74 V CA 2.579 64.880 62.300 0.002 0.000 1.039 74 V CB -1.018 30.807 31.823 0.003 0.000 0.647 74 V HN 0.550 nan 8.190 nan 0.000 0.446 75 R N 0.969 121.469 120.500 -0.000 0.000 2.127 75 R HA -0.231 4.109 4.340 0.000 0.000 0.238 75 R C 2.019 178.319 176.300 -0.001 0.000 1.134 75 R CA 2.374 58.474 56.100 -0.001 0.000 0.975 75 R CB -0.530 29.769 30.300 -0.001 0.000 0.865 75 R HN 0.684 nan 8.270 nan 0.000 0.447 76 E N -0.098 120.102 120.200 -0.001 0.000 2.028 76 E HA -0.095 4.255 4.350 0.000 0.000 0.190 76 E C 1.816 178.416 176.600 -0.000 0.000 0.984 76 E CA 1.376 57.776 56.400 -0.001 0.000 0.800 76 E CB -0.219 29.480 29.700 -0.002 0.000 0.758 76 E HN 0.147 nan 8.360 nan 0.000 0.448 77 V N 1.207 121.121 119.914 -0.000 0.000 2.233 77 V HA -0.291 3.829 4.120 0.000 0.000 0.247 77 V C 2.430 178.525 176.094 0.000 0.000 1.050 77 V CA 2.108 64.408 62.300 0.000 0.000 1.010 77 V CB -0.889 30.935 31.823 0.001 0.000 0.637 77 V HN 0.549 nan 8.190 nan 0.000 0.444 78 A N -0.179 122.641 122.820 0.000 0.000 2.139 78 A HA -0.243 4.077 4.320 0.000 0.000 0.221 78 A C 2.464 180.048 177.584 0.000 0.000 1.159 78 A CA 2.279 54.316 52.037 -0.000 0.000 0.662 78 A CB -0.664 18.336 19.000 -0.001 0.000 0.796 78 A HN 0.728 nan 8.150 nan 0.000 0.463 79 S N -0.783 114.917 115.700 0.001 0.000 2.470 79 S HA -0.049 4.421 4.470 0.000 0.000 0.225 79 S C 1.857 176.458 174.600 0.001 0.000 1.006 79 S CA 0.798 58.999 58.200 0.001 0.000 0.934 79 S CB -0.247 62.954 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 0.121 4.461 4.340 0.000 0.000 0.213 80 R C 1.875 178.176 176.300 0.001 0.000 1.055 80 R CA 1.418 57.518 56.100 0.000 0.000 0.995 80 R CB -0.617 29.683 30.300 -0.001 0.000 0.893 80 R HN 0.426 nan 8.270 nan 0.000 0.459 81 T N 0.244 114.798 114.554 0.001 0.000 3.098 81 T HA -0.058 4.292 4.350 0.000 0.000 0.266 81 T C 0.949 175.650 174.700 0.001 0.000 1.145 81 T CA 0.913 63.014 62.100 0.001 0.000 1.092 81 T CB -0.196 68.673 68.868 0.001 0.000 0.908 81 T HN 0.160 nan 8.240 nan 0.000 0.526 82 N N 1.152 119.853 118.700 0.002 0.000 2.313 82 N HA 0.056 4.796 4.740 0.000 0.000 0.207 82 N C 1.118 176.630 175.510 0.003 0.000 1.141 82 N CA -0.024 53.028 53.050 0.003 0.000 0.830 82 N CB 0.061 38.550 38.487 0.004 0.000 1.008 82 N HN 0.352 nan 8.380 nan 0.000 0.481 83 D N 0.228 120.629 120.400 0.002 0.000 2.219 83 D HA -0.136 4.504 4.640 0.000 0.000 0.205 83 D C 0.949 177.251 176.300 0.002 0.000 0.970 83 D CA 1.143 55.144 54.000 0.001 0.000 0.851 83 D CB 0.222 41.022 40.800 -0.000 0.000 0.943 83 D HN 0.331 nan 8.370 nan 0.000 0.488 84 E N 0.076 120.278 120.200 0.003 0.000 2.501 84 E HA 0.268 4.618 4.350 0.000 0.000 0.200 84 E C 0.215 176.818 176.600 0.004 0.000 1.016 84 E CA 0.168 56.571 56.400 0.004 0.000 0.921 84 E CB -0.221 29.482 29.700 0.005 0.000 1.034 84 E HN 0.258 nan 8.360 nan 0.000 0.468 85 A N 0.367 123.190 122.820 0.004 0.000 1.658 85 A HA 0.077 4.397 4.320 0.000 0.000 0.220 85 A C 0.499 178.085 177.584 0.003 0.000 1.266 85 A CA 0.950 52.990 52.037 0.005 0.000 0.697 85 A CB -1.481 17.523 19.000 0.006 0.000 1.180 85 A HN 0.722 nan 8.150 nan 0.000 0.226 86 G N 0.567 109.368 108.800 0.002 0.000 2.548 86 G HA2 0.552 4.512 3.960 0.000 0.000 0.301 86 G HA3 0.552 4.512 3.960 0.000 0.000 0.301 86 G C -0.327 174.571 174.900 -0.002 0.000 1.349 86 G CA 0.139 45.239 45.100 -0.000 0.000 0.792 86 G HN 0.341 nan 8.290 nan 0.000 0.481 87 D N -0.087 120.310 120.400 -0.005 0.000 2.379 87 D HA 0.136 4.776 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 1.267 55.262 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 0.477 nan 8.370 nan 0.000 0.529 88 G N -0.470 108.327 108.800 -0.005 0.000 2.421 88 G HA2 -0.279 3.681 3.960 0.000 0.000 0.216 88 G HA3 -0.279 3.681 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 0.965 46.063 45.100 -0.004 0.000 0.775 88 G HN 0.220 nan 8.290 nan 0.000 0.543 89 T N 1.079 115.631 114.554 -0.003 0.000 2.607 89 T HA -0.174 4.176 4.350 0.000 0.000 0.267 89 T C 2.646 177.344 174.700 -0.004 0.000 1.049 89 T CA 2.092 64.190 62.100 -0.002 0.000 1.162 89 T CB -0.666 68.201 68.868 -0.002 0.000 0.863 89 T HN 0.327 nan 8.240 nan 0.000 0.424 90 T N 1.441 115.992 114.554 -0.005 0.000 2.833 90 T HA -0.094 4.256 4.350 0.000 0.000 0.269 90 T C 2.190 176.885 174.700 -0.008 0.000 1.054 90 T CA 1.587 63.683 62.100 -0.007 0.000 1.135 90 T CB -0.531 68.332 68.868 -0.009 0.000 0.869 90 T HN 0.427 nan 8.240 nan 0.000 0.466 91 T N 1.740 116.290 114.554 -0.008 0.000 2.896 91 T HA 0.137 4.487 4.350 0.000 0.000 0.263 91 T C 2.475 177.171 174.700 -0.006 0.000 1.050 91 T CA 0.858 62.953 62.100 -0.009 0.000 1.140 91 T CB -0.457 68.405 68.868 -0.010 0.000 0.877 91 T HN 0.409 nan 8.240 nan 0.000 0.457 92 A N 1.603 124.420 122.820 -0.004 0.000 1.908 92 A HA -0.157 4.163 4.320 0.000 0.000 0.218 92 A C 2.525 180.108 177.584 -0.002 0.000 1.181 92 A CA 2.178 54.214 52.037 -0.002 0.000 0.627 92 A CB -1.321 17.678 19.000 -0.001 0.000 0.818 92 A HN 0.463 nan 8.150 nan 0.000 0.445 93 T N -0.342 114.210 114.554 -0.003 0.000 2.668 93 T HA -0.117 4.233 4.350 0.000 0.000 0.262 93 T C 1.882 176.580 174.700 -0.004 0.000 1.045 93 T CA 1.640 63.739 62.100 -0.003 0.000 1.152 93 T CB -0.555 68.311 68.868 -0.003 0.000 0.864 93 T HN 0.145 nan 8.240 nan 0.000 0.419 94 V N 1.494 121.404 119.914 -0.006 0.000 2.469 94 V HA -0.135 3.985 4.120 0.000 0.000 0.251 94 V C 2.420 178.511 176.094 -0.006 0.000 1.064 94 V CA 1.406 63.702 62.300 -0.007 0.000 1.066 94 V CB -0.710 31.107 31.823 -0.010 0.000 0.667 94 V HN 0.398 nan 8.190 nan 0.000 0.461 95 L N -0.332 120.888 121.223 -0.005 0.000 2.023 95 L HA -0.080 4.260 4.340 0.000 0.000 0.205 95 L C 2.774 179.643 176.870 -0.001 0.000 1.073 95 L CA 1.452 56.290 54.840 -0.003 0.000 0.745 95 L CB -0.792 41.266 42.059 -0.002 0.000 0.900 95 L HN 0.334 nan 8.230 nan 0.000 0.435 96 A N -0.543 122.277 122.820 -0.000 0.000 1.903 96 A HA -0.341 3.979 4.320 0.000 0.000 0.219 96 A C 2.231 179.816 177.584 0.002 0.000 1.191 96 A CA 2.211 54.249 52.037 0.001 0.000 0.638 96 A CB -0.799 18.203 19.000 0.002 0.000 0.823 96 A HN 0.533 nan 8.150 nan 0.000 0.451 97 Q N -0.708 119.092 119.800 0.000 0.000 2.096 97 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 97 Q C 2.233 178.233 176.000 0.000 0.000 0.982 97 Q CA 1.790 57.593 55.803 0.001 0.000 0.850 97 Q CB -0.321 28.416 28.738 -0.001 0.000 0.901 97 Q HN 0.645 nan 8.270 nan 0.000 0.422 98 A N 0.643 123.463 122.820 -0.001 0.000 1.873 98 A HA -0.142 4.178 4.320 0.000 0.000 0.215 98 A C 1.995 179.579 177.584 0.000 0.000 1.186 98 A CA 1.243 53.279 52.037 -0.002 0.000 0.616 98 A CB -0.622 18.377 19.000 -0.003 0.000 0.823 98 A HN 0.426 nan 8.150 nan 0.000 0.442 99 I N -0.398 120.173 120.570 0.001 0.000 2.142 99 I HA -0.229 3.941 4.170 0.000 0.000 0.240 99 I C 2.390 178.510 176.117 0.004 0.000 1.078 99 I CA 1.280 62.582 61.300 0.003 0.000 1.343 99 I CB -0.451 37.551 38.000 0.004 0.000 1.046 99 I HN 0.150 nan 8.210 nan 0.000 0.405 100 V N 0.857 120.774 119.914 0.005 0.000 2.287 100 V HA -0.334 3.786 4.120 0.000 0.000 0.248 100 V C 2.656 178.754 176.094 0.006 0.000 1.053 100 V CA 2.141 64.445 62.300 0.007 0.000 1.027 100 V CB -0.848 30.979 31.823 0.008 0.000 0.646 100 V HN 0.429 nan 8.190 nan 0.000 0.447 101 R N -0.168 120.335 120.500 0.004 0.000 2.113 101 R HA -0.224 4.116 4.340 0.000 0.000 0.244 101 R C 2.299 178.601 176.300 0.003 0.000 1.142 101 R CA 2.039 58.141 56.100 0.004 0.000 0.953 101 R CB -0.177 30.123 30.300 0.002 0.000 0.860 101 R HN 0.509 nan 8.270 nan 0.000 0.438 102 E N -0.749 119.453 120.200 0.003 0.000 2.112 102 E HA -0.052 4.298 4.350 0.000 0.000 0.190 102 E C 1.890 178.493 176.600 0.004 0.000 0.979 102 E CA 1.112 57.514 56.400 0.003 0.000 0.814 102 E CB -0.488 29.214 29.700 0.003 0.000 0.762 102 E HN 0.563 nan 8.360 nan 0.000 0.460 103 G N 1.923 110.726 108.800 0.006 0.000 2.511 103 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 1.740 176.645 174.900 0.008 0.000 1.218 103 G CA 0.961 46.065 45.100 0.007 0.000 0.788 103 G HN 0.192 nan 8.290 nan 0.000 0.560 104 L N 0.069 121.297 121.223 0.008 0.000 2.042 104 L HA -0.120 4.220 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 1.401 56.246 54.840 0.009 0.000 0.749 104 L CB -0.467 41.598 42.059 0.010 0.000 0.893 104 L HN 0.170 nan 8.230 nan 0.000 0.432 105 K N 0.219 120.623 120.400 0.005 0.000 2.020 105 K HA -0.241 4.079 4.320 0.000 0.000 0.212 105 K C 2.220 178.823 176.600 0.004 0.000 1.050 105 K CA 1.761 58.050 56.287 0.004 0.000 0.929 105 K CB -0.232 32.270 32.500 0.003 0.000 0.714 105 K HN 0.337 nan 8.250 nan 0.000 0.443 106 A N 0.828 123.651 122.820 0.005 0.000 1.858 106 A HA -0.141 4.179 4.320 0.000 0.000 0.216 106 A C 2.334 179.922 177.584 0.006 0.000 1.190 106 A CA 1.679 53.719 52.037 0.005 0.000 0.617 106 A CB -0.878 18.125 19.000 0.005 0.000 0.827 106 A HN 0.121 nan 8.150 nan 0.000 0.443 107 V N 0.070 119.988 119.914 0.007 0.000 2.277 107 V HA -0.381 3.739 4.120 0.000 0.000 0.253 107 V C 3.072 179.171 176.094 0.008 0.000 1.067 107 V CA 2.382 64.687 62.300 0.009 0.000 1.047 107 V CB -1.322 30.508 31.823 0.011 0.000 0.649 107 V HN 0.666 nan 8.190 nan 0.000 0.447 108 A N -0.264 122.560 122.820 0.007 0.000 1.917 108 A HA -0.173 4.147 4.320 0.000 0.000 0.219 108 A C 2.243 179.830 177.584 0.004 0.000 1.182 108 A CA 2.152 54.193 52.037 0.006 0.000 0.633 108 A CB -0.756 18.247 19.000 0.005 0.000 0.819 108 A HN 0.719 nan 8.150 nan 0.000 0.448 109 A N -2.178 120.644 122.820 0.004 0.000 2.239 109 A HA 0.386 4.706 4.320 0.000 0.000 0.209 109 A C 1.865 179.450 177.584 0.003 0.000 1.171 109 A CA 1.304 53.342 52.037 0.003 0.000 0.768 109 A CB -0.962 18.040 19.000 0.003 0.000 0.790 109 A HN 1.925 nan 8.150 nan 0.000 0.478 110 G N -1.906 106.896 108.800 0.004 0.000 2.254 110 G HA2 -0.249 3.711 3.960 0.000 0.000 0.225 110 G HA3 -0.249 3.711 3.960 0.000 0.000 0.225 110 G C 0.332 175.235 174.900 0.004 0.000 1.003 110 G CA 0.080 45.183 45.100 0.004 0.000 0.622 110 G HN 0.369 nan 8.290 nan 0.000 0.507 111 M N 1.567 121.170 119.600 0.005 0.000 2.245 111 M HA 0.110 4.590 4.480 0.000 0.000 0.335 111 M C 0.836 177.140 176.300 0.007 0.000 1.155 111 M CA 0.039 55.342 55.300 0.005 0.000 1.055 111 M CB 0.223 32.826 32.600 0.005 0.000 1.670 111 M HN 0.355 nan 8.290 nan 0.000 0.447 112 N N 5.362 124.065 118.700 0.006 0.000 2.452 112 N HA 0.090 4.830 4.740 0.000 0.000 0.266 112 N C -1.947 173.569 175.510 0.009 0.000 1.175 112 N CA -1.589 51.466 53.050 0.008 0.000 0.945 112 N CB 0.972 39.463 38.487 0.007 0.000 1.063 112 N HN 0.336 nan 8.380 nan 0.000 0.472 113 P HA -0.168 nan 4.420 nan 0.000 0.215 113 P C 1.604 178.911 177.300 0.011 0.000 1.157 113 P CA 1.320 64.427 63.100 0.012 0.000 0.868 113 P CB 0.168 31.877 31.700 0.015 0.000 0.788 114 M N -0.117 119.489 119.600 0.011 0.000 2.106 114 M HA -0.150 4.330 4.480 0.000 0.000 0.259 114 M C 1.705 178.010 176.300 0.009 0.000 1.068 114 M CA 1.642 56.948 55.300 0.010 0.000 1.100 114 M CB -1.912 30.694 32.600 0.010 0.000 1.351 114 M HN -0.025 nan 8.290 nan 0.000 0.404 115 D N 0.603 121.008 120.400 0.008 0.000 2.084 115 D HA -0.052 4.588 4.640 0.000 0.000 0.196 115 D C 2.359 178.663 176.300 0.007 0.000 0.985 115 D CA 1.023 55.027 54.000 0.007 0.000 0.826 115 D CB -0.302 40.502 40.800 0.006 0.000 0.978 115 D HN 0.312 nan 8.370 nan 0.000 0.456 116 L N 0.941 122.168 121.223 0.007 0.000 2.043 116 L HA -0.199 4.141 4.340 0.000 0.000 0.212 116 L C 2.520 179.395 176.870 0.007 0.000 1.075 116 L CA 1.193 56.037 54.840 0.007 0.000 0.752 116 L CB -0.444 41.620 42.059 0.008 0.000 0.891 116 L HN 0.001 nan 8.230 nan 0.000 0.432 117 K N 0.505 120.910 120.400 0.008 0.000 2.152 117 K HA -0.241 4.079 4.320 0.000 0.000 0.206 117 K C 2.244 178.848 176.600 0.007 0.000 1.048 117 K CA 1.507 57.799 56.287 0.008 0.000 0.933 117 K CB 0.054 32.559 32.500 0.009 0.000 0.721 117 K HN 0.137 nan 8.250 nan 0.000 0.447 118 R N -0.010 120.495 120.500 0.007 0.000 2.055 118 R HA -0.018 4.322 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 2.029 58.133 56.100 0.007 0.000 0.945 118 R CB -1.225 29.079 30.300 0.006 0.000 0.841 118 R HN 0.208 nan 8.270 nan 0.000 0.429 119 G N 0.518 109.322 108.800 0.007 0.000 2.479 119 G HA2 -0.207 3.753 3.960 0.000 0.000 0.220 119 G HA3 -0.207 3.753 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 1.088 46.192 45.100 0.007 0.000 0.757 119 G HN 0.370 nan 8.290 nan 0.000 0.560 120 I N 0.284 120.858 120.570 0.007 0.000 2.333 120 I HA -0.043 4.127 4.170 0.000 0.000 0.246 120 I C 2.131 178.252 176.117 0.007 0.000 1.106 120 I CA 0.757 62.061 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 0.007 nan 8.210 nan 0.000 0.420 121 D N 0.381 120.785 120.400 0.007 0.000 2.117 121 D HA -0.121 4.519 4.640 0.000 0.000 0.198 121 D C 2.321 178.625 176.300 0.007 0.000 0.982 121 D CA 1.029 55.033 54.000 0.007 0.000 0.828 121 D CB -0.161 40.643 40.800 0.006 0.000 0.967 121 D HN 0.078 nan 8.370 nan 0.000 0.464 122 V N 1.595 121.513 119.914 0.007 0.000 2.216 122 V HA -0.267 3.853 4.120 0.000 0.000 0.243 122 V C 2.579 178.678 176.094 0.008 0.000 1.044 122 V CA 2.063 64.367 62.300 0.007 0.000 0.995 122 V CB -0.989 30.839 31.823 0.007 0.000 0.633 122 V HN 0.199 nan 8.190 nan 0.000 0.446 123 A N -0.708 122.117 122.820 0.008 0.000 1.971 123 A HA -0.334 3.986 4.320 0.000 0.000 0.222 123 A C 2.322 179.912 177.584 0.010 0.000 1.182 123 A CA 2.951 54.994 52.037 0.009 0.000 0.649 123 A CB -1.155 17.850 19.000 0.009 0.000 0.818 123 A HN 0.576 nan 8.150 nan 0.000 0.458 124 T N -0.200 114.359 114.554 0.009 0.000 2.737 124 T HA 0.042 4.392 4.350 0.000 0.000 0.265 124 T C 2.267 176.973 174.700 0.010 0.000 1.038 124 T CA 1.600 63.705 62.100 0.009 0.000 1.144 124 T CB -0.476 68.396 68.868 0.008 0.000 0.866 124 T HN 0.662 nan 8.240 nan 0.000 0.434 125 A N 1.959 124.785 122.820 0.009 0.000 1.908 125 A HA -0.146 4.174 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 1.357 53.401 52.037 0.010 0.000 0.627 125 A CB -0.379 18.627 19.000 0.009 0.000 0.818 125 A HN 0.254 nan 8.150 nan 0.000 0.445 126 K N -0.355 120.052 120.400 0.012 0.000 2.152 126 K HA -0.088 4.232 4.320 0.000 0.000 0.206 126 K C 1.903 178.512 176.600 0.016 0.000 1.048 126 K CA 1.470 57.765 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 0.425 nan 8.250 nan 0.000 0.447 127 V N 0.460 120.383 119.914 0.015 0.000 2.500 127 V HA -0.101 4.019 4.120 0.000 0.000 0.243 127 V C 2.298 178.403 176.094 0.017 0.000 1.039 127 V CA 0.732 63.042 62.300 0.017 0.000 1.053 127 V CB -0.124 31.709 31.823 0.015 0.000 0.695 127 V HN -0.084 nan 8.190 nan 0.000 0.463 128 V N 0.706 120.629 119.914 0.015 0.000 2.828 128 V HA -0.255 3.865 4.120 0.000 0.000 0.260 128 V C 2.305 178.409 176.094 0.017 0.000 1.101 128 V CA 2.297 64.606 62.300 0.015 0.000 1.123 128 V CB -0.484 31.346 31.823 0.012 0.000 0.704 128 V HN 0.719 nan 8.190 nan 0.000 0.493 129 E N 0.471 120.682 120.200 0.018 0.000 2.079 129 E HA -0.025 4.325 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 0.813 57.225 56.400 0.019 0.000 0.823 129 E CB -0.194 29.516 29.700 0.017 0.000 0.789 129 E HN 0.452 nan 8.360 nan 0.000 0.459 130 A N 0.912 123.747 122.820 0.024 0.000 2.194 130 A HA -0.135 4.185 4.320 0.000 0.000 0.220 130 A C 1.966 179.572 177.584 0.035 0.000 1.162 130 A CA 0.936 52.991 52.037 0.029 0.000 0.674 130 A CB -0.546 18.471 19.000 0.028 0.000 0.789 130 A HN 0.375 nan 8.150 nan 0.000 0.470 131 I N -0.846 119.743 120.570 0.033 0.000 2.270 131 I HA -0.146 4.024 4.170 0.000 0.000 0.239 131 I C 2.243 178.386 176.117 0.043 0.000 1.080 131 I CA 0.861 62.184 61.300 0.038 0.000 1.383 131 I CB -0.126 37.892 38.000 0.029 0.000 1.097 131 I HN 0.150 nan 8.210 nan 0.000 0.420 132 K N 0.583 121.004 120.400 0.036 0.000 2.044 132 K HA -0.177 4.143 4.320 0.000 0.000 0.210 132 K C 1.625 178.249 176.600 0.039 0.000 1.049 132 K CA 1.785 58.093 56.287 0.036 0.000 0.927 132 K CB -0.944 31.573 32.500 0.027 0.000 0.713 132 K HN 0.388 nan 8.250 nan 0.000 0.443 133 S N 0.116 115.837 115.700 0.035 0.000 3.305 133 S HA 0.319 4.789 4.470 0.000 0.000 0.248 133 S C 0.646 175.273 174.600 0.045 0.000 1.288 133 S CA 0.266 58.486 58.200 0.034 0.000 1.249 133 S CB -0.197 63.020 63.200 0.028 0.000 1.116 133 S HN 0.316 nan 8.310 nan 0.000 0.465 134 A N -0.601 122.254 122.820 0.058 0.000 2.418 134 A HA 0.637 4.957 4.320 0.000 0.000 0.204 134 A C 0.426 178.079 177.584 0.115 0.000 1.744 134 A CA 0.096 52.181 52.037 0.081 0.000 1.159 134 A CB -0.447 18.605 19.000 0.086 0.000 1.020 134 A HN 1.091 nan 8.150 nan 0.000 0.451 135 A N 1.105 123.982 122.820 0.095 0.000 2.274 135 A HA 0.661 4.981 4.320 0.000 0.000 0.309 135 A C 0.235 177.869 177.584 0.084 0.000 1.226 135 A CA -0.471 51.639 52.037 0.122 0.000 0.853 135 A CB 0.155 19.210 19.000 0.091 0.000 1.146 135 A HN 0.421 nan 8.150 nan 0.000 0.518 136 R N 2.832 123.388 120.500 0.092 0.000 2.442 136 R HA 0.287 4.627 4.340 0.000 0.000 0.291 136 R C -2.491 173.820 176.300 0.018 0.000 1.069 136 R CA -1.227 54.866 56.100 -0.012 0.000 1.022 136 R CB 0.201 30.404 30.300 -0.161 0.000 0.976 136 R HN 0.469 nan 8.270 nan 0.000 0.443 137 P HA 0.118 nan 4.420 nan 0.000 0.276 137 P C -0.769 176.533 177.300 0.004 0.000 1.252 137 P CA -0.409 62.696 63.100 0.007 0.000 0.802 137 P CB 0.745 32.445 31.700 -0.000 0.000 1.035 138 V N 2.186 122.105 119.914 0.009 0.000 2.439 138 V HA 0.243 4.363 4.120 0.000 0.000 0.277 138 V C 0.592 176.687 176.094 0.003 0.000 1.008 138 V CA -0.189 62.116 62.300 0.007 0.000 0.846 138 V CB 0.403 32.237 31.823 0.018 0.000 1.031 138 V HN 0.690 nan 8.190 nan 0.000 0.441 139 N N 1.917 120.615 118.700 -0.003 0.000 2.594 139 N HA 0.090 4.830 4.740 0.000 0.000 0.237 139 N C 0.415 175.920 175.510 -0.008 0.000 1.057 139 N CA -0.594 52.453 53.050 -0.005 0.000 0.883 139 N CB 0.400 38.884 38.487 -0.005 0.000 1.538 139 N HN 0.518 nan 8.380 nan 0.000 0.451 140 D N 1.351 121.745 120.400 -0.010 0.000 2.419 140 D HA 0.060 4.700 4.640 0.000 0.000 0.236 140 D C 0.400 176.693 176.300 -0.012 0.000 1.165 140 D CA 0.350 54.343 54.000 -0.012 0.000 0.882 140 D CB 1.635 42.427 40.800 -0.014 0.000 1.201 140 D HN 0.007 nan 8.370 nan 0.000 0.443 141 S N 0.279 115.971 115.700 -0.014 0.000 2.522 141 S HA -0.085 4.385 4.470 0.000 0.000 0.227 141 S C 1.798 176.389 174.600 -0.016 0.000 0.986 141 S CA 0.788 58.978 58.200 -0.016 0.000 0.929 141 S CB 0.093 63.282 63.200 -0.019 0.000 0.769 141 S HN 0.528 nan 8.310 nan 0.000 0.529 142 S N 1.113 116.805 115.700 -0.013 0.000 2.446 142 S HA 0.071 4.541 4.470 0.000 0.000 0.225 142 S C 1.465 176.060 174.600 -0.008 0.000 1.016 142 S CA 0.234 58.427 58.200 -0.012 0.000 0.943 142 S CB -0.180 63.012 63.200 -0.012 0.000 0.786 142 S HN 0.542 nan 8.310 nan 0.000 0.508 143 E N 1.346 121.541 120.200 -0.008 0.000 2.042 143 E HA 0.081 4.431 4.350 0.000 0.000 0.189 143 E C 1.904 178.506 176.600 0.002 0.000 0.974 143 E CA 0.703 57.101 56.400 -0.002 0.000 0.806 143 E CB -0.366 29.330 29.700 -0.006 0.000 0.769 143 E HN 0.217 nan 8.360 nan 0.000 0.451 144 V N 1.346 121.259 119.914 -0.002 0.000 2.828 144 V HA -0.229 3.891 4.120 0.000 0.000 0.260 144 V C 1.921 178.011 176.094 -0.007 0.000 1.101 144 V CA 1.761 64.059 62.300 -0.003 0.000 1.123 144 V CB -0.490 31.328 31.823 -0.009 0.000 0.704 144 V HN 0.340 nan 8.190 nan 0.000 0.493 145 A N -0.979 121.835 122.820 -0.010 0.000 2.169 145 A HA 0.013 4.333 4.320 0.000 0.000 0.210 145 A C 2.041 179.624 177.584 -0.003 0.000 1.168 145 A CA 0.853 52.881 52.037 -0.015 0.000 0.813 145 A CB -0.023 18.964 19.000 -0.022 0.000 0.861 145 A HN 0.513 nan 8.150 nan 0.000 0.481 146 Q N -0.565 119.239 119.800 0.006 0.000 2.250 146 Q HA 0.065 4.405 4.340 0.000 0.000 0.200 146 Q C 1.402 177.418 176.000 0.027 0.000 0.941 146 Q CA 1.593 57.407 55.803 0.017 0.000 0.872 146 Q CB -0.067 28.683 28.738 0.020 0.000 0.965 146 Q HN 0.235 nan 8.270 nan 0.000 0.480 147 V N 0.037 119.966 119.914 0.026 0.000 2.951 147 V HA 0.046 4.166 4.120 0.000 0.000 0.255 147 V C 1.895 178.001 176.094 0.021 0.000 1.088 147 V CA 1.474 63.793 62.300 0.032 0.000 1.109 147 V CB -0.087 31.756 31.823 0.034 0.000 0.724 147 V HN 0.566 nan 8.190 nan 0.000 0.471 148 G N -0.811 107.996 108.800 0.011 0.000 2.494 148 G HA2 -0.133 3.827 3.960 0.000 0.000 0.216 148 G HA3 -0.133 3.827 3.960 0.000 0.000 0.216 148 G C 1.659 176.565 174.900 0.010 0.000 1.140 148 G CA 1.218 46.320 45.100 0.004 0.000 0.801 148 G HN 0.437 nan 8.290 nan 0.000 0.536 149 T N 1.140 115.703 114.554 0.015 0.000 2.770 149 T HA 0.060 4.410 4.350 0.000 0.000 0.258 149 T C 2.408 177.124 174.700 0.027 0.000 1.039 149 T CA 0.480 62.594 62.100 0.023 0.000 1.143 149 T CB -0.121 68.762 68.868 0.025 0.000 0.866 149 T HN 0.174 nan 8.240 nan 0.000 0.428 150 I N 1.204 121.790 120.570 0.028 0.000 2.194 150 I HA -0.187 3.983 4.170 0.000 0.000 0.246 150 I C 2.400 178.530 176.117 0.022 0.000 1.093 150 I CA 1.037 62.354 61.300 0.029 0.000 1.355 150 I CB -0.326 37.696 38.000 0.036 0.000 1.046 150 I HN 0.154 nan 8.210 nan 0.000 0.413 151 S N 0.130 115.843 115.700 0.020 0.000 2.595 151 S HA 0.040 4.510 4.470 0.000 0.000 0.235 151 S C 1.306 175.916 174.600 0.017 0.000 0.974 151 S CA 0.914 59.124 58.200 0.016 0.000 0.942 151 S CB -0.140 63.069 63.200 0.015 0.000 0.766 151 S HN 0.520 nan 8.310 nan 0.000 0.536 152 A N 0.820 123.653 122.820 0.022 0.000 2.631 152 A HA 0.435 4.755 4.320 0.000 0.000 0.294 152 A C 0.518 178.117 177.584 0.026 0.000 1.156 152 A CA -0.470 51.583 52.037 0.027 0.000 0.963 152 A CB -0.410 18.612 19.000 0.037 0.000 1.202 152 A HN 0.495 nan 8.150 nan 0.000 0.523 153 N N -1.225 117.487 118.700 0.020 0.000 2.713 153 N HA -0.255 4.485 4.740 0.000 0.000 0.251 153 N C 0.819 176.342 175.510 0.021 0.000 1.117 153 N CA 1.024 54.084 53.050 0.016 0.000 0.770 153 N CB -0.869 37.625 38.487 0.012 0.000 1.137 153 N HN 1.386 nan 8.380 nan 0.000 0.566 154 G N -0.590 108.227 108.800 0.028 0.000 2.192 154 G HA2 -0.227 3.733 3.960 0.000 0.000 0.193 154 G HA3 -0.227 3.733 3.960 0.000 0.000 0.193 154 G C -0.351 174.575 174.900 0.044 0.000 0.999 154 G CA -0.188 44.931 45.100 0.032 0.000 0.659 154 G HN 0.346 nan 8.290 nan 0.000 0.503 155 E N 1.979 122.211 120.200 0.054 0.000 1.774 155 E HA 0.245 4.595 4.350 0.000 0.000 0.265 155 E C 1.615 178.275 176.600 0.100 0.000 1.207 155 E CA 0.528 56.979 56.400 0.086 0.000 1.054 155 E CB 0.131 29.890 29.700 0.099 0.000 1.074 155 E HN 0.518 nan 8.360 nan 0.000 0.433 156 S N 1.741 117.496 115.700 0.092 0.000 2.465 156 S HA -0.196 4.274 4.470 0.000 0.000 0.241 156 S C 1.527 176.187 174.600 0.099 0.000 1.000 156 S CA 0.519 58.765 58.200 0.077 0.000 0.964 156 S CB -0.229 63.011 63.200 0.067 0.000 0.763 156 S HN 0.539 nan 8.310 nan 0.000 0.512 157 F N 2.112 122.063 119.950 0.003 0.000 2.163 157 F HA 0.161 4.688 4.527 0.000 0.000 0.297 157 F C 1.731 177.532 175.800 0.002 0.000 1.094 157 F CA 0.864 58.865 58.000 0.002 0.000 1.290 157 F CB -0.190 38.810 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 2.876 158 I HA -0.052 4.118 4.170 0.000 0.000 0.264 158 I C 2.621 178.694 176.117 -0.073 0.000 1.204 158 I CA 0.919 62.197 61.300 -0.037 0.000 1.485 158 I CB -1.078 36.964 38.000 0.069 0.000 1.103 158 I HN 0.250 nan 8.210 nan 0.000 0.446 159 G N 0.028 108.804 108.800 -0.039 0.000 2.422 159 G HA2 -0.226 3.735 3.960 0.000 0.000 0.218 159 G HA3 -0.226 3.735 3.960 0.000 0.000 0.218 159 G C 1.639 176.497 174.900 -0.070 0.000 1.146 159 G CA 0.331 45.410 45.100 -0.036 0.000 0.769 159 G HN 0.262 nan 8.290 nan 0.000 0.547 160 Q N -0.629 119.101 119.800 -0.117 0.000 2.163 160 Q HA -0.009 4.331 4.340 0.000 0.000 0.198 160 Q C 2.648 178.540 176.000 -0.180 0.000 0.954 160 Q CA 0.922 56.644 55.803 -0.135 0.000 0.851 160 Q CB -0.059 28.592 28.738 -0.145 0.000 0.928 160 Q HN 0.404 nan 8.270 nan 0.000 0.459 161 Q N 0.703 120.335 119.800 -0.280 0.000 2.077 161 Q HA -0.115 4.225 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 1.552 57.192 55.803 -0.272 0.000 0.853 161 Q CB -0.264 28.264 28.738 -0.350 0.000 0.907 161 Q HN 0.399 nan 8.270 nan 0.000 0.418 162 I N -0.503 120.003 120.570 -0.106 0.000 2.286 162 I HA -0.215 3.955 4.170 0.000 0.000 0.245 162 I C 2.137 178.221 176.117 -0.055 0.000 1.104 162 I CA 0.907 62.169 61.300 -0.063 0.000 1.397 162 I CB -0.466 37.509 38.000 -0.042 0.000 1.072 162 I HN 0.195 nan 8.210 nan 0.000 0.417 163 A N 0.316 123.101 122.820 -0.058 0.000 1.948 163 A HA -0.305 4.015 4.320 0.000 0.000 0.220 163 A C 2.210 179.765 177.584 -0.047 0.000 1.177 163 A CA 2.264 54.273 52.037 -0.046 0.000 0.636 163 A CB -0.672 18.301 19.000 -0.046 0.000 0.815 163 A HN 0.462 nan 8.150 nan 0.000 0.449 164 E N -0.297 119.865 120.200 -0.063 0.000 2.007 164 E HA -0.087 4.263 4.350 0.000 0.000 0.194 164 E C 2.214 178.787 176.600 -0.045 0.000 0.999 164 E CA 1.491 57.857 56.400 -0.057 0.000 0.811 164 E CB -0.411 29.244 29.700 -0.074 0.000 0.762 164 E HN 0.499 nan 8.360 nan 0.000 0.450 165 A N 0.277 123.069 122.820 -0.048 0.000 1.958 165 A HA -0.278 4.042 4.320 0.000 0.000 0.221 165 A C 2.248 179.814 177.584 -0.030 0.000 1.178 165 A CA 2.102 54.117 52.037 -0.037 0.000 0.642 165 A CB -0.641 18.337 19.000 -0.037 0.000 0.816 165 A HN 0.433 nan 8.150 nan 0.000 0.453 166 M N -1.574 118.008 119.600 -0.030 0.000 2.156 166 M HA -0.102 4.378 4.480 0.000 0.000 0.264 166 M C 2.101 178.388 176.300 -0.021 0.000 1.067 166 M CA 1.318 56.605 55.300 -0.023 0.000 1.131 166 M CB 0.016 32.603 32.600 -0.021 0.000 1.368 166 M HN 0.455 nan 8.290 nan 0.000 0.416 167 Q N -0.512 119.273 119.800 -0.024 0.000 2.431 167 Q HA -0.076 4.264 4.340 0.000 0.000 0.210 167 Q C 1.088 177.076 176.000 -0.020 0.000 0.958 167 Q CA 0.533 56.324 55.803 -0.021 0.000 0.957 167 Q CB 0.258 28.982 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 0.116 4.456 4.340 0.000 0.000 0.221 168 R C 0.577 176.867 176.300 -0.018 0.000 0.885 168 R CA 0.444 56.532 56.100 -0.019 0.000 1.018 168 R CB 1.236 31.523 30.300 -0.022 0.000 1.259 168 R HN 0.010 nan 8.270 nan 0.000 0.597 169 V N -0.002 119.901 119.914 -0.018 0.000 3.070 169 V HA 0.469 4.589 4.120 0.000 0.000 0.355 169 V C 0.058 176.143 176.094 -0.015 0.000 1.400 169 V CA -0.185 62.105 62.300 -0.017 0.000 1.170 169 V CB 0.386 32.197 31.823 -0.020 0.000 1.169 169 V HN 0.399 nan 8.190 nan 0.000 0.554 170 G N 1.619 110.411 108.800 -0.013 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 0.251 175.144 174.900 -0.011 0.000 1.452 170 G CA 0.015 45.109 45.100 -0.011 0.000 0.922 170 G HN 0.254 nan 8.290 nan 0.000 0.588 171 N N 0.687 119.382 118.700 -0.008 0.000 2.334 171 N HA -0.063 4.677 4.740 0.000 0.000 0.187 171 N C 1.197 176.704 175.510 -0.005 0.000 1.016 171 N CA 1.780 54.826 53.050 -0.007 0.000 0.879 171 N CB 0.088 38.573 38.487 -0.004 0.000 0.965 171 N HN 0.754 nan 8.380 nan 0.000 0.438 172 E N -0.479 119.718 120.200 -0.005 0.000 3.582 172 E HA 0.287 4.637 4.350 0.000 0.000 0.217 172 E C 0.587 177.182 176.600 -0.007 0.000 1.092 172 E CA -0.315 56.083 56.400 -0.004 0.000 1.365 172 E CB 0.495 30.195 29.700 0.000 0.000 1.278 172 E HN 0.152 nan 8.360 nan 0.000 0.439 173 G N 0.455 109.248 108.800 -0.011 0.000 2.829 173 G HA2 0.309 4.269 3.960 0.000 0.000 0.173 173 G HA3 0.309 4.269 3.960 0.000 0.000 0.173 173 G C -0.322 174.566 174.900 -0.020 0.000 1.476 173 G CA -0.256 44.834 45.100 -0.016 0.000 1.072 173 G HN 0.164 nan 8.290 nan 0.000 0.577 174 V N 0.673 120.571 119.914 -0.026 0.000 2.538 174 V HA 0.505 4.625 4.120 0.000 0.000 0.265 174 V C -0.730 175.345 176.094 -0.031 0.000 0.977 174 V CA -0.674 61.607 62.300 -0.032 0.000 0.852 174 V CB 0.037 31.832 31.823 -0.047 0.000 1.058 174 V HN 0.430 nan 8.190 nan 0.000 0.462 175 I N 4.394 124.949 120.570 -0.025 0.000 2.713 175 I HA 0.590 4.760 4.170 0.000 0.000 0.300 175 I C 0.323 176.428 176.117 -0.021 0.000 1.009 175 I CA -0.069 61.217 61.300 -0.023 0.000 1.305 175 I CB 1.924 39.912 38.000 -0.020 0.000 1.430 175 I HN 0.487 nan 8.210 nan 0.000 0.546 176 T N 3.783 118.326 114.554 -0.019 0.000 3.223 176 T HA 0.131 4.481 4.350 0.000 0.000 0.334 176 T C -0.546 174.149 174.700 -0.009 0.000 0.940 176 T CA -0.351 61.740 62.100 -0.015 0.000 1.272 176 T CB 0.799 69.656 68.868 -0.020 0.000 0.982 176 T HN 0.384 nan 8.240 nan 0.000 0.512 177 V N 2.795 122.707 119.914 -0.004 0.000 2.599 177 V HA 0.374 4.494 4.120 0.000 0.000 0.300 177 V C -0.079 176.018 176.094 0.005 0.000 1.034 177 V CA 0.956 63.257 62.300 0.002 0.000 1.115 177 V CB 0.780 32.608 31.823 0.007 0.000 0.934 177 V HN 0.841 nan 8.190 nan 0.000 0.485 178 E N 3.454 123.659 120.200 0.008 0.000 2.408 178 E HA 0.447 4.797 4.350 0.000 0.000 0.275 178 E C -1.132 175.477 176.600 0.014 0.000 0.935 178 E CA -0.821 55.584 56.400 0.009 0.000 0.775 178 E CB 2.031 31.733 29.700 0.004 0.000 1.277 178 E HN 0.834 nan 8.360 nan 0.000 0.455 179 E N 1.054 121.262 120.200 0.013 0.000 2.373 179 E HA 0.182 4.532 4.350 0.000 0.000 0.263 179 E C -0.249 176.359 176.600 0.013 0.000 1.073 179 E CA -0.262 56.147 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 0.190 118.899 118.700 0.016 0.000 3.223 180 N HA 0.232 4.972 4.740 0.000 0.000 0.350 180 N C 0.146 175.662 175.510 0.009 0.000 1.425 180 N CA -0.342 52.716 53.050 0.014 0.000 0.668 180 N CB 0.785 39.285 38.487 0.020 0.000 1.435 180 N HN 0.212 nan 8.380 nan 0.000 0.569 181 K N -0.552 119.853 120.400 0.009 0.000 2.494 181 K HA 0.370 4.690 4.320 0.000 0.000 0.244 181 K C 1.066 177.668 176.600 0.004 0.000 1.137 181 K CA -0.156 56.134 56.287 0.005 0.000 0.872 181 K CB -1.044 31.458 32.500 0.004 0.000 1.456 181 K HN 0.478 nan 8.250 nan 0.000 0.435 182 G N 1.576 110.378 108.800 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 -0.543 44.558 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 -0.191 176.110 176.300 0.000 0.000 1.511 183 M CA 0.386 55.678 55.300 -0.014 0.000 1.688 183 M CB -0.419 32.163 32.600 -0.031 0.000 1.109 183 M HN 0.402 nan 8.290 nan 0.000 0.561 184 E N -0.232 119.981 120.200 0.022 0.000 2.241 184 E HA 0.441 4.791 4.350 0.000 0.000 0.263 184 E C -1.365 175.279 176.600 0.074 0.000 0.882 184 E CA -0.581 55.846 56.400 0.045 0.000 0.769 184 E CB 1.202 30.922 29.700 0.032 0.000 1.185 184 E HN 0.156 nan 8.360 nan 0.000 0.415 185 T N 3.118 117.751 114.554 0.132 0.000 2.771 185 T HA 0.450 4.800 4.350 0.000 0.000 0.281 185 T C -0.296 174.463 174.700 0.098 0.000 0.982 185 T CA -0.737 61.459 62.100 0.159 0.000 0.978 185 T CB 0.994 70.073 68.868 0.352 0.000 0.930 185 T HN 0.568 nan 8.240 nan 0.000 0.447 186 E N 0.627 120.857 120.200 0.050 0.000 2.408 186 E HA 0.637 4.987 4.350 0.000 0.000 0.275 186 E C -1.518 175.081 176.600 -0.001 0.000 0.935 186 E CA -1.272 55.139 56.400 0.019 0.000 0.775 186 E CB 1.672 31.383 29.700 0.019 0.000 1.277 186 E HN 0.243 nan 8.360 nan 0.000 0.455 187 V N 1.554 121.459 119.914 -0.015 0.000 2.235 187 V HA 0.235 4.355 4.120 0.000 0.000 0.266 187 V C -0.122 175.962 176.094 -0.017 0.000 1.055 187 V CA -0.595 61.692 62.300 -0.022 0.000 0.844 187 V CB 0.090 31.891 31.823 -0.038 0.000 1.097 187 V HN 0.639 nan 8.190 nan 0.000 0.453 188 E N 1.670 121.863 120.200 -0.012 0.000 2.369 188 E HA 0.461 4.811 4.350 0.000 0.000 0.255 188 E C -0.666 175.925 176.600 -0.015 0.000 1.172 188 E CA -0.354 56.040 56.400 -0.011 0.000 0.932 188 E CB 1.952 31.647 29.700 -0.008 0.000 1.040 188 E HN 0.389 nan 8.360 nan 0.000 0.454 189 V N 2.852 122.757 119.914 -0.014 0.000 2.384 189 V HA 0.102 4.222 4.120 0.000 0.000 0.257 189 V C -0.008 176.076 176.094 -0.017 0.000 0.969 189 V CA -0.492 61.798 62.300 -0.017 0.000 0.910 189 V CB 0.511 32.324 31.823 -0.016 0.000 1.150 189 V HN 0.389 nan 8.190 nan 0.000 0.481 190 V N 0.937 120.841 119.914 -0.018 0.000 3.681 190 V HA 0.175 4.295 4.120 0.000 0.000 0.298 190 V C 0.671 176.752 176.094 -0.021 0.000 1.097 190 V CA -0.406 61.884 62.300 -0.018 0.000 1.125 190 V CB 0.549 32.360 31.823 -0.019 0.000 1.140 190 V HN 0.703 nan 8.190 nan 0.000 0.476 191 E N 1.659 121.846 120.200 -0.020 0.000 2.035 191 E HA 0.580 4.930 4.350 0.000 0.000 0.271 191 E C 0.086 176.668 176.600 -0.031 0.000 0.953 191 E CA 0.045 56.432 56.400 -0.023 0.000 0.777 191 E CB 1.289 30.980 29.700 -0.015 0.000 1.104 191 E HN 0.858 nan 8.360 nan 0.000 0.408 192 G N 1.457 110.230 108.800 -0.045 0.000 2.866 192 G HA2 0.705 4.665 3.960 0.000 0.000 0.289 192 G HA3 0.705 4.665 3.960 0.000 0.000 0.289 192 G C -0.941 173.900 174.900 -0.099 0.000 1.396 192 G CA -0.581 44.478 45.100 -0.068 0.000 0.848 192 G HN 0.349 nan 8.290 nan 0.000 0.515 193 M N -0.753 118.747 119.600 -0.166 0.000 2.745 193 M HA 0.603 5.083 4.480 0.000 0.000 0.290 193 M C -1.646 174.433 176.300 -0.369 0.000 1.262 193 M CA -0.808 54.346 55.300 -0.243 0.000 0.795 193 M CB 2.755 35.192 32.600 -0.272 0.000 1.758 193 M HN 0.484 nan 8.290 nan 0.000 0.461 194 Q N 2.128 121.674 119.800 -0.423 0.000 2.759 194 Q HA 0.265 4.605 4.340 0.000 0.000 0.225 194 Q C -1.864 173.954 176.000 -0.304 0.000 0.823 194 Q CA -0.205 55.355 55.803 -0.405 0.000 0.828 194 Q CB 0.944 29.569 28.738 -0.188 0.000 1.425 194 Q HN 0.581 nan 8.270 nan 0.000 0.449 195 F N 1.218 121.153 119.950 -0.025 0.000 2.313 195 F HA 0.137 4.664 4.527 0.000 0.000 0.288 195 F C 1.509 177.291 175.800 -0.029 0.000 1.274 195 F CA 0.059 58.038 58.000 -0.036 0.000 1.241 195 F CB 0.307 39.280 39.000 -0.044 0.000 1.409 195 F HN 0.392 nan 8.300 nan 0.000 0.511 196 D N -0.264 120.256 120.400 0.200 0.000 2.593 196 D HA 0.204 4.844 4.640 0.000 0.000 0.241 196 D C -0.117 176.228 176.300 0.076 0.000 1.257 196 D CA 0.150 54.211 54.000 0.102 0.000 0.828 196 D CB 0.298 41.152 40.800 0.090 0.000 1.049 196 D HN 0.330 nan 8.370 nan 0.000 0.490 197 R N -0.943 119.612 120.500 0.092 0.000 2.854 197 R HA 0.618 4.958 4.340 0.000 0.000 0.271 197 R C 0.379 176.679 176.300 0.000 0.000 0.994 197 R CA -0.641 55.473 56.100 0.022 0.000 0.945 197 R CB 2.229 32.522 30.300 -0.011 0.000 1.194 197 R HN 0.008 nan 8.270 nan 0.000 0.476 198 G N 0.310 109.051 108.800 -0.098 0.000 3.099 198 G HA2 0.285 4.245 3.960 0.000 0.000 0.151 198 G HA3 0.285 4.245 3.960 0.000 0.000 0.151 198 G C -0.988 173.826 174.900 -0.145 0.000 1.265 198 G CA -0.247 44.727 45.100 -0.210 0.000 0.981 198 G HN 0.500 nan 8.290 nan 0.000 0.601 199 Y N -1.664 118.637 120.300 0.001 0.000 2.518 199 Y HA 0.673 5.223 4.550 0.000 0.000 0.332 199 Y C 1.084 176.942 175.900 -0.070 0.000 1.276 199 Y CA -1.303 56.775 58.100 -0.037 0.000 1.418 199 Y CB 0.513 38.972 38.460 -0.000 0.000 1.527 199 Y HN 0.108 nan 8.280 nan 0.000 0.549 200 L N 0.302 121.611 121.223 0.144 0.000 2.425 200 L HA 0.219 4.559 4.340 0.000 0.000 0.215 200 L C 0.404 177.343 176.870 0.115 0.000 1.065 200 L CA 1.000 55.866 54.840 0.044 0.000 0.842 200 L CB -0.409 41.589 42.059 -0.101 0.000 1.033 200 L HN 0.813 nan 8.230 nan 0.000 0.474 201 S N -0.568 115.202 115.700 0.117 0.000 2.547 201 S HA 0.477 4.947 4.470 0.000 0.000 0.281 201 S C -2.120 172.433 174.600 -0.079 0.000 1.118 201 S CA -1.030 57.245 58.200 0.125 0.000 0.947 201 S CB 2.452 65.826 63.200 0.290 0.000 1.053 201 S HN -0.159 nan 8.310 nan 0.000 0.482 202 P HA -0.094 nan 4.420 nan 0.000 0.218 202 P C 0.728 177.772 177.300 -0.426 0.000 1.149 202 P CA 1.168 63.971 63.100 -0.495 0.000 0.817 202 P CB -0.324 31.101 31.700 -0.457 0.000 0.785 203 Y N -2.356 117.929 120.300 -0.025 0.000 2.639 203 Y HA 0.029 4.579 4.550 0.000 0.000 0.297 203 Y C 2.067 177.951 175.900 -0.027 0.000 1.151 203 Y CA 0.337 58.428 58.100 -0.015 0.000 1.335 203 Y CB -1.467 37.007 38.460 0.024 0.000 0.994 203 Y HN -0.117 nan 8.280 nan 0.000 0.548 204 F N -0.679 119.219 119.950 -0.087 0.000 2.797 204 F HA 0.142 4.669 4.527 0.000 0.000 0.302 204 F C 0.578 176.267 175.800 -0.185 0.000 1.130 204 F CA -0.341 57.599 58.000 -0.100 0.000 1.387 204 F CB 0.350 39.301 39.000 -0.083 0.000 1.107 204 F HN -0.296 nan 8.300 nan 0.000 0.577 205 V N 0.386 120.203 119.914 -0.162 0.000 2.567 205 V HA 0.091 4.211 4.120 0.000 0.000 0.289 205 V C 0.777 176.816 176.094 -0.092 0.000 1.049 205 V CA -0.292 61.900 62.300 -0.181 0.000 0.969 205 V CB 1.274 32.919 31.823 -0.297 0.000 0.995 205 V HN 0.208 nan 8.190 nan 0.000 0.471 206 T N 0.899 115.422 114.554 -0.051 0.000 3.284 206 T HA 0.075 4.425 4.350 0.000 0.000 0.249 206 T C 0.609 175.298 174.700 -0.019 0.000 0.944 206 T CA -0.510 61.569 62.100 -0.035 0.000 0.919 206 T CB -0.980 67.874 68.868 -0.023 0.000 1.089 206 T HN 0.586 nan 8.240 nan 0.000 0.576 207 N N 2.104 120.789 118.700 -0.023 0.000 1.923 207 N HA -0.073 4.668 4.740 0.000 0.000 0.305 207 N C 0.896 176.408 175.510 0.002 0.000 1.339 207 N CA 0.472 53.518 53.050 -0.006 0.000 0.825 207 N CB 0.098 38.578 38.487 -0.012 0.000 1.095 207 N HN 0.519 nan 8.380 nan 0.000 0.498 208 A N 3.111 125.937 122.820 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 0.461 52.505 52.037 0.011 0.000 0.822 208 A CB 0.463 19.468 19.000 0.010 0.000 0.903 208 A HN 0.725 nan 8.150 nan 0.000 0.473 209 D N -2.024 118.387 120.400 0.018 0.000 2.017 209 D HA 0.183 4.823 4.640 0.000 0.000 0.336 209 D C -0.276 176.037 176.300 0.022 0.000 1.104 209 D CA 0.460 54.472 54.000 0.019 0.000 0.965 209 D CB 0.907 41.718 40.800 0.018 0.000 1.864 209 D HN 0.181 nan 8.370 nan 0.000 0.538 210 K N 0.087 120.503 120.400 0.027 0.000 2.444 210 K HA 0.420 4.740 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 -0.655 55.654 56.287 0.037 0.000 0.847 210 K CB 2.130 34.653 32.500 0.038 0.000 1.340 210 K HN -0.215 nan 8.250 nan 0.000 0.446 211 M N 2.810 122.453 119.600 0.072 0.000 3.447 211 M HA 0.211 4.691 4.480 0.000 0.000 0.217 211 M C -1.247 175.166 176.300 0.189 0.000 1.597 211 M CA 0.627 55.994 55.300 0.113 0.000 1.695 211 M CB -1.030 31.673 32.600 0.172 0.000 1.196 211 M HN 0.281 nan 8.290 nan 0.000 0.538 212 I N 0.736 121.380 120.570 0.124 0.000 2.499 212 I HA 0.565 4.735 4.170 0.000 0.000 0.288 212 I C -0.119 176.059 176.117 0.101 0.000 1.048 212 I CA -1.085 60.300 61.300 0.142 0.000 1.062 212 I CB 1.900 39.954 38.000 0.090 0.000 1.238 212 I HN 0.304 nan 8.210 nan 0.000 0.426 213 A N 6.088 128.989 122.820 0.135 0.000 2.269 213 A HA 0.493 4.813 4.320 0.000 0.000 0.302 213 A C -0.079 177.552 177.584 0.080 0.000 1.266 213 A CA -0.470 51.623 52.037 0.094 0.000 0.894 213 A CB 0.172 19.253 19.000 0.135 0.000 1.147 213 A HN 0.667 nan 8.150 nan 0.000 0.537 214 E N 2.947 123.174 120.200 0.046 0.000 2.109 214 E HA 0.434 4.784 4.350 0.000 0.000 0.278 214 E C -1.530 175.084 176.600 0.023 0.000 0.954 214 E CA -0.414 56.006 56.400 0.033 0.000 0.779 214 E CB 1.666 31.378 29.700 0.019 0.000 1.093 214 E HN 0.452 nan 8.360 nan 0.000 0.401 215 L N 3.783 125.021 121.223 0.025 0.000 2.342 215 L HA 0.127 4.467 4.340 0.000 0.000 0.276 215 L C -0.004 176.861 176.870 -0.008 0.000 0.997 215 L CA -0.491 54.356 54.840 0.011 0.000 0.838 215 L CB 1.262 43.340 42.059 0.032 0.000 1.224 215 L HN 0.335 nan 8.230 nan 0.000 0.416 216 E N 3.290 123.476 120.200 -0.024 0.000 2.194 216 E HA 0.134 4.484 4.350 0.000 0.000 0.284 216 E C -0.638 175.924 176.600 -0.064 0.000 1.035 216 E CA -0.489 55.890 56.400 -0.035 0.000 0.836 216 E CB 0.990 30.672 29.700 -0.031 0.000 1.070 216 E HN 0.493 nan 8.360 nan 0.000 0.401 217 D N 1.176 121.536 120.400 -0.068 0.000 2.927 217 D HA -0.173 4.467 4.640 0.000 0.000 0.236 217 D C -0.476 175.707 176.300 -0.196 0.000 1.163 217 D CA 1.039 54.972 54.000 -0.111 0.000 0.801 217 D CB -0.555 40.179 40.800 -0.110 0.000 0.975 217 D HN 0.670 nan 8.370 nan 0.000 0.413 218 A N 0.971 123.702 122.820 -0.148 0.000 2.239 218 A HA 0.595 4.915 4.320 0.000 0.000 0.303 218 A C -0.345 177.124 177.584 -0.191 0.000 1.114 218 A CA -0.388 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 0.770 121.090 120.300 0.034 0.000 2.504 219 Y HA 0.283 4.833 4.550 0.000 0.000 0.339 219 Y C -0.084 175.832 175.900 0.027 0.000 0.974 219 Y CA -0.716 57.401 58.100 0.027 0.000 1.232 219 Y CB 0.813 39.287 38.460 0.024 0.000 1.108 219 Y HN 0.274 nan 8.280 nan 0.000 0.509 220 I N 6.740 127.424 120.570 0.190 0.000 2.347 220 I HA 0.127 4.297 4.170 0.000 0.000 0.294 220 I C -0.148 176.014 176.117 0.076 0.000 1.090 220 I CA -0.300 61.070 61.300 0.116 0.000 1.314 220 I CB -0.642 37.420 38.000 0.104 0.000 1.423 220 I HN 0.477 nan 8.210 nan 0.000 0.503 221 L N 6.544 127.784 121.223 0.029 0.000 2.301 221 L HA 1.021 5.361 4.340 0.000 0.000 0.264 221 L C -0.918 175.888 176.870 -0.106 0.000 1.016 221 L CA -0.992 53.829 54.840 -0.032 0.000 0.821 221 L CB 2.230 44.261 42.059 -0.047 0.000 1.346 221 L HN 0.443 nan 8.230 nan 0.000 0.429 222 L N -1.084 120.051 121.223 -0.148 0.000 2.703 222 L HA 0.659 4.999 4.340 0.000 0.000 0.257 222 L C -1.076 175.711 176.870 -0.138 0.000 0.923 222 L CA -0.674 54.038 54.840 -0.213 0.000 0.936 222 L CB 1.483 43.467 42.059 -0.125 0.000 1.482 222 L HN 0.995 nan 8.230 nan 0.000 0.432 223 H N -0.544 118.508 119.070 -0.029 0.000 2.977 223 H HA 0.507 5.063 4.556 0.000 0.000 0.350 223 H C -1.020 174.289 175.328 -0.031 0.000 1.238 223 H CA -0.816 55.217 56.048 -0.025 0.000 1.124 223 H CB 2.334 32.085 29.762 -0.018 0.000 1.866 223 H HN 0.679 nan 8.280 nan 0.000 0.550 224 E N 0.530 120.830 120.200 0.168 0.000 2.476 224 E HA 0.037 4.387 4.350 0.000 0.000 0.191 224 E C -0.022 176.604 176.600 0.043 0.000 1.064 224 E CA 0.197 56.644 56.400 0.078 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 -0.158 120.241 120.400 -0.003 0.000 2.552 225 K HA 0.409 4.729 4.320 0.000 0.000 0.288 225 K C 0.610 177.196 176.600 -0.022 0.000 0.976 225 K CA -0.528 55.673 56.287 -0.143 0.000 1.407 225 K CB 0.799 33.053 32.500 -0.410 0.000 1.832 225 K HN -0.269 nan 8.250 nan 0.000 0.806 226 K N -0.652 119.698 120.400 -0.083 0.000 2.137 226 K HA 0.408 4.729 4.320 0.000 0.000 0.251 226 K C -0.766 175.904 176.600 0.116 0.000 1.048 226 K CA -0.849 55.478 56.287 0.067 0.000 0.873 226 K CB 0.634 33.145 32.500 0.018 0.000 1.442 226 K HN 0.080 nan 8.250 nan 0.000 0.467 227 L N 1.841 123.119 121.223 0.092 0.000 3.030 227 L HA 0.166 4.506 4.340 0.000 0.000 0.252 227 L C 0.921 177.815 176.870 0.039 0.000 1.316 227 L CA -0.008 54.883 54.840 0.084 0.000 0.975 227 L CB 0.276 42.378 42.059 0.071 0.000 1.357 227 L HN 0.664 nan 8.230 nan 0.000 0.534 228 S N -1.668 114.042 115.700 0.017 0.000 2.436 228 S HA -0.085 4.385 4.470 0.000 0.000 0.208 228 S C 1.103 175.710 174.600 0.012 0.000 1.063 228 S CA 0.731 58.935 58.200 0.007 0.000 1.120 228 S CB -0.429 62.766 63.200 -0.009 0.000 1.053 228 S HN 0.442 nan 8.310 nan 0.000 0.407 229 S N 0.801 116.505 115.700 0.006 0.000 2.474 229 S HA 0.332 4.802 4.470 0.000 0.000 0.276 229 S C 0.294 174.906 174.600 0.020 0.000 1.227 229 S CA -0.789 57.417 58.200 0.010 0.000 1.050 229 S CB 0.791 63.992 63.200 0.001 0.000 0.939 229 S HN 0.480 nan 8.310 nan 0.000 0.490 230 L N 4.852 126.090 121.223 0.026 0.000 2.558 230 L HA 0.193 4.533 4.340 0.000 0.000 0.225 230 L C 2.060 178.947 176.870 0.027 0.000 1.128 230 L CA 0.898 55.759 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 0.018 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 -2.087 26.656 28.738 0.008 0.000 0.915 231 Q HN 0.517 nan 8.270 nan 0.000 0.416 245 K N 1.252 121.621 120.400 -0.052 0.000 2.578 245 K HA 0.456 4.776 4.320 0.000 0.000 0.250 245 K C -2.706 173.693 176.600 -0.335 0.000 0.955 245 K CA -1.854 54.261 56.287 -0.287 0.000 0.825 245 K CB 1.918 34.067 32.500 -0.585 0.000 1.151 245 K HN -0.043 nan 8.250 nan 0.000 0.432 246 P HA -0.055 nan 4.420 nan 0.000 0.271 246 P C -1.021 176.231 177.300 -0.079 0.000 1.228 246 P CA -0.277 62.761 63.100 -0.104 0.000 0.797 246 P CB 0.487 32.141 31.700 -0.077 0.000 0.914 247 L N 0.757 122.032 121.223 0.088 0.000 2.333 247 L HA 0.744 5.084 4.340 0.000 0.000 0.263 247 L C -1.298 175.667 176.870 0.159 0.000 1.014 247 L CA -0.797 54.166 54.840 0.205 0.000 0.820 247 L CB 1.862 44.074 42.059 0.253 0.000 1.352 247 L HN 0.210 nan 8.230 nan 0.000 0.421 248 L N 3.878 125.198 121.223 0.160 0.000 2.541 248 L HA 0.608 4.948 4.340 0.000 0.000 0.266 248 L C -1.674 175.242 176.870 0.077 0.000 0.966 248 L CA -0.118 54.798 54.840 0.126 0.000 0.871 248 L CB 1.440 43.569 42.059 0.116 0.000 1.232 248 L HN 0.504 nan 8.230 nan 0.000 0.408 249 I N 5.452 126.048 120.570 0.044 0.000 2.359 249 I HA 0.480 4.650 4.170 0.000 0.000 0.294 249 I C -0.585 175.481 176.117 -0.085 0.000 0.987 249 I CA -0.821 60.457 61.300 -0.037 0.000 1.225 249 I CB 1.854 39.834 38.000 -0.033 0.000 1.366 249 I HN 0.277 nan 8.210 nan 0.000 0.466 250 V N 5.226 125.051 119.914 -0.149 0.000 2.325 250 V HA 0.876 4.996 4.120 0.000 0.000 0.280 250 V C 0.083 176.052 176.094 -0.207 0.000 1.016 250 V CA -0.306 61.888 62.300 -0.177 0.000 0.818 250 V CB 0.549 32.247 31.823 -0.208 0.000 1.019 250 V HN 0.905 nan 8.190 nan 0.000 0.434 251 A N 3.150 125.885 122.820 -0.142 0.000 2.701 251 A HA 0.811 5.131 4.320 0.000 0.000 0.290 251 A C 0.603 178.177 177.584 -0.017 0.000 1.267 251 A CA -0.330 51.677 52.037 -0.050 0.000 0.709 251 A CB 0.929 19.965 19.000 0.059 0.000 1.352 251 A HN 0.534 nan 8.150 nan 0.000 0.519 252 E N 0.001 120.223 120.200 0.038 0.000 2.047 252 E HA 0.038 4.388 4.350 0.000 0.000 0.191 252 E C -0.030 176.572 176.600 0.003 0.000 0.987 252 E CA 1.770 58.179 56.400 0.015 0.000 0.799 252 E CB 0.203 29.919 29.700 0.025 0.000 0.752 252 E HN 0.537 nan 8.360 nan 0.000 0.449 253 D N -2.306 118.102 120.400 0.014 0.000 2.913 253 D HA 0.081 4.721 4.640 0.000 0.000 0.293 253 D C -1.633 174.674 176.300 0.011 0.000 1.238 253 D CA -0.384 53.616 54.000 0.000 0.000 0.738 253 D CB 1.316 42.116 40.800 0.001 0.000 1.254 253 D HN -0.196 nan 8.370 nan 0.000 0.429 254 V N 1.790 121.703 119.914 -0.002 0.000 2.384 254 V HA 0.424 4.544 4.120 0.000 0.000 0.287 254 V C 0.106 176.207 176.094 0.013 0.000 1.020 254 V CA -0.558 61.746 62.300 0.007 0.000 0.850 254 V CB 1.373 33.190 31.823 -0.010 0.000 0.987 254 V HN 0.410 nan 8.190 nan 0.000 0.436 274 A N 5.638 128.674 122.820 0.360 0.000 2.355 274 A HA 1.020 5.340 4.320 0.000 0.000 0.317 274 A C -1.039 176.679 177.584 0.223 0.000 1.094 274 A CA -0.016 52.239 52.037 0.363 0.000 0.764 274 A CB 1.573 20.696 19.000 0.205 0.000 1.230 274 A HN 1.668 nan 8.150 nan 0.000 0.448 275 A N 1.926 124.746 122.820 0.000 0.000 2.375 275 A HA 0.674 4.994 4.320 0.000 0.000 0.291 275 A C -0.524 176.977 177.584 -0.138 0.000 1.160 275 A CA -0.196 51.717 52.037 -0.207 0.000 0.747 275 A CB 0.625 19.253 19.000 -0.622 0.000 1.170 275 A HN 2.154 nan 8.150 nan 0.000 0.458 276 V N -0.307 119.562 119.914 -0.075 0.000 3.007 276 V HA 0.687 4.807 4.120 0.000 0.000 0.311 276 V C -0.384 175.643 176.094 -0.112 0.000 1.120 276 V CA -1.171 61.091 62.300 -0.063 0.000 0.980 276 V CB 1.619 33.436 31.823 -0.009 0.000 1.033 276 V HN 0.878 nan 8.190 nan 0.000 0.429 277 K N 2.539 122.872 120.400 -0.112 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 -0.211 0.000 1.023 277 K CA 0.308 56.521 56.287 -0.124 0.000 0.955 277 K CB 1.187 33.639 32.500 -0.080 0.000 0.975 277 K HN 1.335 nan 8.250 nan 0.000 0.471 278 A N 5.312 128.008 122.820 -0.207 0.000 2.520 278 A HA 0.203 4.523 4.320 0.000 0.000 0.235 278 A C -2.173 175.223 177.584 -0.313 0.000 1.065 278 A CA -0.816 51.049 52.037 -0.286 0.000 0.764 278 A CB -0.463 18.426 19.000 -0.185 0.000 1.002 278 A HN 0.655 nan 8.150 nan 0.000 0.502 279 P HA 0.553 nan 4.420 nan 0.000 0.282 279 P C 0.424 177.503 177.300 -0.369 0.000 1.259 279 P CA 1.102 63.988 63.100 -0.356 0.000 0.826 279 P CB 1.185 32.686 31.700 -0.332 0.000 1.064 280 G N 0.584 109.018 108.800 -0.610 0.000 2.698 280 G HA2 0.119 4.079 3.960 0.000 0.000 0.225 280 G HA3 0.119 4.079 3.960 0.000 0.000 0.225 280 G C -1.389 172.881 174.900 -1.051 0.000 1.345 280 G CA -0.489 44.016 45.100 -0.992 0.000 0.871 280 G HN 0.564 nan 8.290 nan 0.000 0.540 281 F N -2.183 117.761 119.950 -0.010 0.000 2.703 281 F HA 0.719 5.246 4.527 0.000 0.000 0.308 281 F C 1.037 176.832 175.800 -0.007 0.000 1.126 281 F CA 0.075 58.068 58.000 -0.012 0.000 0.959 281 F CB 0.677 39.669 39.000 -0.012 0.000 1.297 281 F HN 2.347 nan 8.300 nan 0.000 0.441 282 G N 1.543 110.463 108.800 0.200 0.000 2.561 282 G HA2 -0.311 3.649 3.960 0.000 0.000 0.289 282 G HA3 -0.311 3.649 3.960 0.000 0.000 0.289 282 G C 0.561 175.505 174.900 0.073 0.000 1.169 282 G CA 0.583 45.754 45.100 0.118 0.000 0.980 282 G HN 1.071 nan 8.290 nan 0.000 0.550 283 D N 0.822 121.262 120.400 0.067 0.000 2.347 283 D HA -0.014 4.626 4.640 0.000 0.000 0.215 283 D C 1.936 178.254 176.300 0.030 0.000 0.976 283 D CA 0.669 54.694 54.000 0.042 0.000 0.884 283 D CB -0.062 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 0.630 121.152 120.500 0.036 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 -0.077 0.000 0.933 284 R CA -0.149 55.942 56.100 -0.015 0.000 1.054 284 R CB -0.083 30.207 30.300 -0.016 0.000 0.985 284 R HN 0.219 nan 8.270 nan 0.000 0.489 285 R N 1.156 121.627 120.500 -0.048 0.000 2.082 285 R HA -0.033 4.307 4.340 0.000 0.000 0.228 285 R C 2.040 178.304 176.300 -0.060 0.000 1.140 285 R CA 1.381 57.440 56.100 -0.069 0.000 0.920 285 R CB 0.033 30.319 30.300 -0.023 0.000 0.828 285 R HN 0.004 nan 8.270 nan 0.000 0.430 286 K N 0.004 120.387 120.400 -0.029 0.000 2.097 286 K HA -0.103 4.217 4.320 0.000 0.000 0.206 286 K C 2.069 178.656 176.600 -0.022 0.000 1.049 286 K CA 1.204 57.479 56.287 -0.020 0.000 0.933 286 K CB -0.147 32.350 32.500 -0.005 0.000 0.717 286 K HN 0.197 nan 8.250 nan 0.000 0.442 287 A N 1.457 124.265 122.820 -0.022 0.000 1.865 287 A HA -0.219 4.101 4.320 0.000 0.000 0.217 287 A C 2.175 179.745 177.584 -0.023 0.000 1.191 287 A CA 1.684 53.712 52.037 -0.016 0.000 0.623 287 A CB -0.415 18.579 19.000 -0.011 0.000 0.826 287 A HN 0.127 nan 8.150 nan 0.000 0.444 288 M N -0.435 119.134 119.600 -0.052 0.000 2.080 288 M HA -0.070 4.410 4.480 0.000 0.000 0.260 288 M C 2.008 178.288 176.300 -0.034 0.000 1.068 288 M CA 1.367 56.634 55.300 -0.055 0.000 1.109 288 M CB -0.969 31.553 32.600 -0.130 0.000 1.342 288 M HN 0.374 nan 8.290 nan 0.000 0.405 289 L N -0.788 120.399 121.223 -0.060 0.000 2.187 289 L HA -0.237 4.103 4.340 0.000 0.000 0.213 289 L C 2.615 179.479 176.870 -0.009 0.000 1.100 289 L CA 1.298 56.107 54.840 -0.051 0.000 0.765 289 L CB -0.732 41.292 42.059 -0.058 0.000 0.904 289 L HN 0.455 nan 8.230 nan 0.000 0.437 290 Q N 0.111 119.908 119.800 -0.004 0.000 2.062 290 Q HA -0.181 4.159 4.340 0.000 0.000 0.196 290 Q C 1.570 177.582 176.000 0.020 0.000 0.967 290 Q CA 1.495 57.303 55.803 0.008 0.000 0.832 290 Q CB 0.012 28.753 28.738 0.005 0.000 0.899 290 Q HN 0.485 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 1.140 55.158 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 0.306 nan 8.370 nan 0.000 0.452 292 I N 0.454 121.072 120.570 0.079 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 0.081 0.000 1.172 292 I CA 0.471 61.842 61.300 0.119 0.000 1.478 292 I CB -0.146 38.013 38.000 0.265 0.000 1.104 292 I HN -0.096 nan 8.210 nan 0.000 0.439 293 A N 0.605 123.457 122.820 0.054 0.000 1.917 293 A HA -0.215 4.105 4.320 0.000 0.000 0.219 293 A C 2.126 179.731 177.584 0.035 0.000 1.182 293 A CA 2.217 54.276 52.037 0.038 0.000 0.633 293 A CB -0.930 18.084 19.000 0.023 0.000 0.819 293 A HN 0.424 nan 8.150 nan 0.000 0.448 294 I N -1.061 119.528 120.570 0.030 0.000 2.286 294 I HA -0.152 4.018 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 62.143 61.300 0.024 0.000 1.397 294 I CB -0.459 37.552 38.000 0.019 0.000 1.072 294 I HN 0.325 nan 8.210 nan 0.000 0.417 295 L N 0.005 121.245 121.223 0.028 0.000 2.129 295 L HA -0.273 4.067 4.340 0.000 0.000 0.212 295 L C 2.456 179.340 176.870 0.024 0.000 1.087 295 L CA 2.336 57.188 54.840 0.021 0.000 0.757 295 L CB -0.562 41.509 42.059 0.019 0.000 0.896 295 L HN 0.523 nan 8.230 nan 0.000 0.434 296 T N -5.117 109.460 114.554 0.038 0.000 3.023 296 T HA 0.327 4.677 4.350 0.000 0.000 0.249 296 T C 1.284 176.008 174.700 0.041 0.000 1.050 296 T CA 0.293 62.419 62.100 0.043 0.000 1.088 296 T CB 0.273 69.178 68.868 0.063 0.000 0.946 296 T HN 0.448 nan 8.240 nan 0.000 0.480 297 G N 0.925 109.747 108.800 0.037 0.000 2.255 297 G HA2 0.168 4.128 3.960 0.000 0.000 0.239 297 G HA3 0.168 4.128 3.960 0.000 0.000 0.239 297 G C 0.213 175.134 174.900 0.035 0.000 1.083 297 G CA -0.311 44.809 45.100 0.032 0.000 0.826 297 G HN 0.942 nan 8.290 nan 0.000 0.493 315 D N 3.505 123.898 120.400 -0.012 0.000 2.263 315 D HA -0.138 4.502 4.640 0.000 0.000 0.208 315 D C 1.471 177.775 176.300 0.007 0.000 0.971 315 D CA 2.043 56.046 54.000 0.006 0.000 0.867 315 D CB -0.380 40.422 40.800 0.002 0.000 0.929 315 D HN 0.664 nan 8.370 nan 0.000 0.492 316 M N -0.153 119.446 119.600 -0.002 0.000 2.869 316 M HA 0.416 4.896 4.480 0.000 0.000 0.338 316 M C -0.446 175.857 176.300 0.005 0.000 1.227 316 M CA -0.597 54.705 55.300 0.003 0.000 0.946 316 M CB 0.701 33.300 32.600 -0.001 0.000 1.299 316 M HN 0.077 nan 8.290 nan 0.000 0.518 317 L N -0.624 120.607 121.223 0.014 0.000 2.333 317 L HA 1.067 5.407 4.340 0.000 0.000 0.263 317 L C -0.239 176.667 176.870 0.060 0.000 1.014 317 L CA -0.690 54.167 54.840 0.028 0.000 0.820 317 L CB 1.920 43.986 42.059 0.011 0.000 1.352 317 L HN 0.240 nan 8.230 nan 0.000 0.421 318 G N 1.728 110.570 108.800 0.070 0.000 2.448 318 G HA2 0.628 4.588 3.960 0.000 0.000 0.285 318 G HA3 0.628 4.588 3.960 0.000 0.000 0.285 318 G C -0.895 174.066 174.900 0.102 0.000 1.176 318 G CA -0.603 44.542 45.100 0.075 0.000 0.852 318 G HN 0.725 nan 8.290 nan 0.000 0.530 319 R N -0.536 120.009 120.500 0.076 0.000 2.888 319 R HA 0.764 5.104 4.340 0.000 0.000 0.266 319 R C -0.870 175.449 176.300 0.033 0.000 1.020 319 R CA -0.603 55.535 56.100 0.062 0.000 0.963 319 R CB 2.507 32.841 30.300 0.056 0.000 1.197 319 R HN 0.792 nan 8.270 nan 0.000 0.481 320 A N 1.171 123.998 122.820 0.010 0.000 2.532 320 A HA 0.258 4.578 4.320 0.000 0.000 0.296 320 A C -0.215 177.359 177.584 -0.017 0.000 1.058 320 A CA -0.693 51.344 52.037 -0.000 0.000 0.729 320 A CB 1.688 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 0.907 121.296 120.400 -0.017 0.000 2.063 321 K HA -0.054 4.266 4.320 0.000 0.000 0.208 321 K C 0.588 177.175 176.600 -0.023 0.000 1.048 321 K CA 1.926 58.200 56.287 -0.022 0.000 0.928 321 K CB 0.047 32.536 32.500 -0.017 0.000 0.713 321 K HN 0.500 nan 8.250 nan 0.000 0.442 322 K N -0.362 120.027 120.400 -0.019 0.000 2.527 322 K HA 0.348 4.668 4.320 0.000 0.000 0.260 322 K C -1.849 174.744 176.600 -0.011 0.000 0.937 322 K CA -0.794 55.484 56.287 -0.015 0.000 0.826 322 K CB 2.400 34.892 32.500 -0.014 0.000 1.359 322 K HN -0.164 nan 8.250 nan 0.000 0.434 323 V N 1.617 121.532 119.914 0.002 0.000 2.577 323 V HA 0.255 4.375 4.120 0.000 0.000 0.294 323 V C -0.439 175.674 176.094 0.033 0.000 1.052 323 V CA -0.778 61.530 62.300 0.015 0.000 0.891 323 V CB 1.708 33.556 31.823 0.041 0.000 1.017 323 V HN 0.760 nan 8.190 nan 0.000 0.436 324 S N 5.490 121.205 115.700 0.025 0.000 2.525 324 S HA 0.840 5.310 4.470 0.000 0.000 0.290 324 S C -0.680 173.965 174.600 0.075 0.000 1.152 324 S CA -0.417 57.811 58.200 0.046 0.000 1.072 324 S CB 0.761 63.976 63.200 0.026 0.000 1.027 324 S HN 0.546 nan 8.310 nan 0.000 0.500 325 I N 4.017 124.660 120.570 0.121 0.000 2.545 325 I HA 0.474 4.644 4.170 0.000 0.000 0.292 325 I C 0.037 176.278 176.117 0.207 0.000 1.040 325 I CA -0.855 60.547 61.300 0.171 0.000 1.068 325 I CB 2.231 40.380 38.000 0.250 0.000 1.251 325 I HN 0.550 nan 8.210 nan 0.000 0.424 326 N N 3.120 121.878 118.700 0.097 0.000 3.294 326 N HA 0.394 5.134 4.740 0.000 0.000 0.355 326 N C 0.610 175.876 175.510 -0.407 0.000 1.497 326 N CA -0.615 52.449 53.050 0.023 0.000 0.707 326 N CB 1.374 39.861 38.487 0.000 0.000 1.732 326 N HN 0.441 nan 8.380 nan 0.000 0.640 327 K N 0.023 120.200 120.400 -0.373 0.000 2.001 327 K HA -0.034 4.286 4.320 0.000 0.000 0.208 327 K C -0.269 176.097 176.600 -0.390 0.000 1.048 327 K CA 1.552 57.513 56.287 -0.543 0.000 0.932 327 K CB 0.066 32.438 32.500 -0.214 0.000 0.715 327 K HN 0.564 nan 8.250 nan 0.000 0.437 328 D N -0.854 119.427 120.400 -0.198 0.000 2.673 328 D HA 0.112 4.752 4.640 0.000 0.000 0.278 328 D C -0.613 175.657 176.300 -0.051 0.000 1.393 328 D CA -0.227 53.706 54.000 -0.112 0.000 0.805 328 D CB 0.209 40.968 40.800 -0.068 0.000 1.110 328 D HN -0.024 nan 8.370 nan 0.000 0.476 329 N N 0.287 118.957 118.700 -0.050 0.000 2.452 329 N HA 0.190 4.930 4.740 0.000 0.000 0.277 329 N C -1.630 173.894 175.510 0.024 0.000 1.078 329 N CA -0.074 52.978 53.050 0.004 0.000 0.947 329 N CB 2.561 41.044 38.487 -0.006 0.000 1.655 329 N HN -0.138 nan 8.380 nan 0.000 0.490 330 T N 1.210 115.808 114.554 0.073 0.000 2.848 330 T HA 0.512 4.862 4.350 0.000 0.000 0.285 330 T C -0.510 174.140 174.700 -0.082 0.000 0.995 330 T CA -0.254 61.896 62.100 0.083 0.000 0.970 330 T CB 1.557 70.589 68.868 0.273 0.000 0.976 330 T HN 0.264 nan 8.240 nan 0.000 0.441 331 T N 3.498 117.998 114.554 -0.090 0.000 2.829 331 T HA 0.605 4.955 4.350 0.000 0.000 0.280 331 T C -0.160 174.449 174.700 -0.152 0.000 0.999 331 T CA -0.572 61.426 62.100 -0.170 0.000 0.983 331 T CB 0.843 69.652 68.868 -0.098 0.000 0.968 331 T HN 0.445 nan 8.240 nan 0.000 0.446 332 I N 3.654 124.090 120.570 -0.223 0.000 2.428 332 I HA 0.290 4.460 4.170 0.000 0.000 0.279 332 I C -0.061 175.994 176.117 -0.103 0.000 1.040 332 I CA -0.976 60.241 61.300 -0.138 0.000 1.171 332 I CB 1.097 39.005 38.000 -0.153 0.000 1.312 332 I HN 0.400 nan 8.210 nan 0.000 0.470 333 V N 2.355 122.230 119.914 -0.064 0.000 2.567 333 V HA 0.413 4.533 4.120 0.000 0.000 0.289 333 V C 0.426 176.500 176.094 -0.034 0.000 1.049 333 V CA -0.677 61.593 62.300 -0.049 0.000 0.969 333 V CB 1.283 33.084 31.823 -0.037 0.000 0.995 333 V HN 0.805 nan 8.190 nan 0.000 0.471 334 D N 2.440 122.823 120.400 -0.030 0.000 3.508 334 D HA -0.127 4.513 4.640 0.000 0.000 0.232 334 D C 0.967 177.258 176.300 -0.015 0.000 1.131 334 D CA 1.129 55.117 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 1.051 nan 8.370 nan 0.000 0.407 335 G N 1.695 110.487 108.800 -0.013 0.000 2.781 335 G HA2 0.391 4.351 3.960 0.000 0.000 0.157 335 G HA3 0.391 4.351 3.960 0.000 0.000 0.157 335 G C 0.896 175.799 174.900 0.005 0.000 1.823 335 G CA 2.083 47.182 45.100 -0.002 0.000 0.932 335 G HN 1.118 nan 8.290 nan 0.000 0.398 336 A N -2.482 120.344 122.820 0.011 0.000 2.249 336 A HA 0.521 4.841 4.320 0.000 0.000 0.157 336 A C 1.351 178.944 177.584 0.015 0.000 1.879 336 A CA 0.979 53.025 52.037 0.015 0.000 1.424 336 A CB -0.693 18.322 19.000 0.024 0.000 1.616 336 A HN 1.447 nan 8.150 nan 0.000 0.377 337 G N 0.297 109.107 108.800 0.016 0.000 2.771 337 G HA2 0.392 4.352 3.960 0.000 0.000 0.242 337 G HA3 0.392 4.352 3.960 0.000 0.000 0.242 337 G C -0.328 174.578 174.900 0.010 0.000 1.233 337 G CA 0.229 45.338 45.100 0.014 0.000 0.858 337 G HN 0.209 nan 8.290 nan 0.000 0.591 338 E N -0.332 119.874 120.200 0.009 0.000 2.179 338 E HA 0.276 4.626 4.350 0.000 0.000 0.275 338 E C 1.277 177.880 176.600 0.005 0.000 0.945 338 E CA -0.741 55.663 56.400 0.007 0.000 0.792 338 E CB 1.558 31.262 29.700 0.007 0.000 1.125 338 E HN 0.413 nan 8.360 nan 0.000 0.397 339 K N 1.730 122.132 120.400 0.003 0.000 2.163 339 K HA -0.316 4.004 4.320 0.000 0.000 0.210 339 K C 1.542 178.143 176.600 0.003 0.000 1.048 339 K CA 1.720 58.008 56.287 0.002 0.000 0.928 339 K CB -0.351 32.149 32.500 0.001 0.000 0.716 339 K HN 0.504 nan 8.250 nan 0.000 0.459 340 A N 1.712 124.534 122.820 0.004 0.000 1.835 340 A HA -0.228 4.092 4.320 0.000 0.000 0.215 340 A C 2.196 179.783 177.584 0.005 0.000 1.199 340 A CA 1.869 53.909 52.037 0.004 0.000 0.615 340 A CB -0.598 18.405 19.000 0.005 0.000 0.838 340 A HN 0.338 nan 8.150 nan 0.000 0.444 341 E N -0.223 119.981 120.200 0.006 0.000 2.209 341 E HA -0.137 4.213 4.350 0.000 0.000 0.196 341 E C 1.594 178.198 176.600 0.008 0.000 0.993 341 E CA 1.252 57.657 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 -0.226 120.348 120.570 0.006 0.000 2.584 342 I HA -0.108 4.062 4.170 0.000 0.000 0.255 342 I C 1.906 178.025 176.117 0.004 0.000 1.145 342 I CA 0.777 62.081 61.300 0.005 0.000 1.462 342 I CB -0.029 37.973 38.000 0.003 0.000 1.102 342 I HN 0.034 nan 8.210 nan 0.000 0.433 343 E N 0.824 121.026 120.200 0.003 0.000 2.274 343 E HA -0.092 4.258 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 0.917 57.319 56.400 0.003 0.000 0.840 343 E CB 0.005 29.706 29.700 0.002 0.000 0.772 343 E HN 0.483 nan 8.360 nan 0.000 0.491 344 A N 1.327 124.150 122.820 0.005 0.000 1.854 344 A HA -0.146 4.174 4.320 0.000 0.000 0.214 344 A C 1.956 179.544 177.584 0.006 0.000 1.192 344 A CA 0.920 52.960 52.037 0.005 0.000 0.611 344 A CB -0.181 18.822 19.000 0.006 0.000 0.832 344 A HN 0.030 nan 8.150 nan 0.000 0.442 345 R N -0.013 120.491 120.500 0.007 0.000 2.080 345 R HA -0.122 4.218 4.340 0.000 0.000 0.236 345 R C 2.042 178.347 176.300 0.007 0.000 1.137 345 R CA 1.616 57.721 56.100 0.008 0.000 0.943 345 R CB -1.690 28.615 30.300 0.009 0.000 0.846 345 R HN 0.397 nan 8.270 nan 0.000 0.431 346 V N 1.932 121.849 119.914 0.006 0.000 2.469 346 V HA -0.244 3.876 4.120 0.000 0.000 0.251 346 V C 2.764 178.861 176.094 0.005 0.000 1.064 346 V CA 2.090 64.393 62.300 0.005 0.000 1.066 346 V CB -0.817 31.007 31.823 0.003 0.000 0.667 346 V HN 0.485 nan 8.190 nan 0.000 0.461 347 S N -0.306 115.397 115.700 0.005 0.000 2.371 347 S HA -0.248 4.222 4.470 0.000 0.000 0.224 347 S C 1.946 176.549 174.600 0.005 0.000 1.029 347 S CA 1.432 59.634 58.200 0.004 0.000 0.978 347 S CB -0.290 62.912 63.200 0.004 0.000 0.833 347 S HN 0.570 nan 8.310 nan 0.000 0.466 348 Q N 1.144 120.948 119.800 0.006 0.000 2.020 348 Q HA 0.118 4.458 4.340 0.000 0.000 0.202 348 Q C 2.199 178.203 176.000 0.008 0.000 0.982 348 Q CA 2.048 57.855 55.803 0.007 0.000 0.838 348 Q CB -0.565 28.177 28.738 0.008 0.000 0.899 348 Q HN 0.681 nan 8.270 nan 0.000 0.423 349 I N 0.010 120.585 120.570 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 1.231 62.538 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 0.427 120.931 120.500 0.007 0.000 2.082 350 R HA -0.177 4.163 4.340 0.000 0.000 0.234 350 R C 2.454 178.757 176.300 0.006 0.000 1.136 350 R CA 1.479 57.583 56.100 0.006 0.000 0.935 350 R CB -0.264 30.038 30.300 0.004 0.000 0.842 350 R HN 0.369 nan 8.270 nan 0.000 0.430 351 Q N 0.179 119.983 119.800 0.006 0.000 2.226 351 Q HA -0.207 4.133 4.340 0.000 0.000 0.204 351 Q C 2.022 178.026 176.000 0.007 0.000 0.975 351 Q CA 1.365 57.171 55.803 0.005 0.000 0.866 351 Q CB -0.064 28.677 28.738 0.005 0.000 0.915 351 Q HN 0.399 nan 8.270 nan 0.000 0.440 352 Q N 0.513 120.318 119.800 0.009 0.000 1.993 352 Q HA -0.073 4.267 4.340 0.000 0.000 0.202 352 Q C 2.054 178.061 176.000 0.011 0.000 0.984 352 Q CA 1.260 57.070 55.803 0.011 0.000 0.837 352 Q CB -0.078 28.668 28.738 0.013 0.000 0.902 352 Q HN 0.369 nan 8.270 nan 0.000 0.423 353 I N 0.282 120.858 120.570 0.011 0.000 2.614 353 I HA -0.204 3.966 4.170 0.000 0.000 0.258 353 I C 1.832 177.952 176.117 0.006 0.000 1.189 353 I CA 0.896 62.203 61.300 0.011 0.000 1.462 353 I CB -0.209 37.797 38.000 0.011 0.000 1.092 353 I HN 0.247 nan 8.210 nan 0.000 0.442 354 E N 0.499 120.702 120.200 0.005 0.000 2.338 354 E HA -0.168 4.182 4.350 0.000 0.000 0.197 354 E C 1.799 178.400 176.600 0.002 0.000 1.007 354 E CA 0.678 57.080 56.400 0.003 0.000 0.849 354 E CB 0.240 29.942 29.700 0.003 0.000 0.774 354 E HN 0.427 nan 8.360 nan 0.000 0.506 355 E N -0.260 119.943 120.200 0.004 0.000 2.372 355 E HA -0.013 4.337 4.350 0.000 0.000 0.201 355 E C 0.475 177.078 176.600 0.005 0.000 0.938 355 E CA 0.325 56.728 56.400 0.004 0.000 0.944 355 E CB 0.507 30.211 29.700 0.006 0.000 0.937 355 E HN 0.178 nan 8.360 nan 0.000 0.495 356 T N 0.655 115.214 114.554 0.008 0.000 2.792 356 T HA 0.044 4.394 4.350 0.000 0.000 0.286 356 T C 0.906 175.607 174.700 0.000 0.000 0.970 356 T CA 0.181 62.287 62.100 0.010 0.000 1.187 356 T CB 0.708 69.586 68.868 0.016 0.000 0.915 356 T HN -0.165 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 1.143 175.825 174.700 -0.030 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 0.760 nan 8.240 nan 0.000 0.506 358 S N 3.375 119.069 115.700 -0.010 0.000 2.515 358 S HA -0.021 4.449 4.470 0.000 0.000 0.285 358 S C 1.205 175.749 174.600 -0.093 0.000 1.265 358 S CA -0.607 57.585 58.200 -0.013 0.000 1.079 358 S CB 0.198 63.439 63.200 0.069 0.000 0.877 358 S HN 0.476 nan 8.310 nan 0.000 0.493 359 D N 4.334 124.566 120.400 -0.280 0.000 2.349 359 D HA -0.061 4.579 4.640 0.000 0.000 0.224 359 D C 0.576 176.653 176.300 -0.373 0.000 1.029 359 D CA 0.626 54.414 54.000 -0.354 0.000 0.879 359 D CB -0.129 40.389 40.800 -0.470 0.000 0.906 359 D HN 0.689 nan 8.370 nan 0.000 0.528 360 Y N 0.786 121.093 120.300 0.012 0.000 2.331 360 Y HA 0.120 4.670 4.550 0.000 0.000 0.282 360 Y C 2.052 177.966 175.900 0.022 0.000 1.140 360 Y CA 0.067 58.176 58.100 0.015 0.000 1.198 360 Y CB -0.559 37.909 38.460 0.012 0.000 1.159 360 Y HN -0.080 nan 8.280 nan 0.000 0.512 361 D N 1.141 121.662 120.400 0.202 0.000 2.392 361 D HA -0.091 4.549 4.640 0.000 0.000 0.228 361 D C 1.580 177.927 176.300 0.079 0.000 1.003 361 D CA 0.346 54.422 54.000 0.126 0.000 0.917 361 D CB 0.271 41.136 40.800 0.108 0.000 0.890 361 D HN 0.434 nan 8.370 nan 0.000 0.532 362 R N 0.638 121.172 120.500 0.056 0.000 2.120 362 R HA -0.073 4.267 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 1.025 57.141 56.100 0.027 0.000 0.975 362 R CB -0.407 29.890 30.300 -0.004 0.000 0.866 362 R HN 0.036 nan 8.270 nan 0.000 0.446 363 E N 1.636 121.866 120.200 0.049 0.000 2.216 363 E HA -0.050 4.300 4.350 0.000 0.000 0.192 363 E C 1.208 177.846 176.600 0.062 0.000 0.973 363 E CA 0.583 57.013 56.400 0.050 0.000 0.851 363 E CB 0.176 29.909 29.700 0.055 0.000 0.804 363 E HN 0.467 nan 8.360 nan 0.000 0.477 364 K N 0.182 120.631 120.400 0.081 0.000 2.360 364 K HA -0.104 4.216 4.320 0.000 0.000 0.201 364 K C 1.815 178.455 176.600 0.067 0.000 1.046 364 K CA 0.585 56.929 56.287 0.094 0.000 0.945 364 K CB 0.228 32.800 32.500 0.120 0.000 0.750 364 K HN 0.065 nan 8.250 nan 0.000 0.464 365 L N 0.094 121.348 121.223 0.052 0.000 2.467 365 L HA 0.052 4.392 4.340 0.000 0.000 0.213 365 L C 2.070 178.957 176.870 0.028 0.000 1.053 365 L CA 0.921 55.782 54.840 0.036 0.000 0.847 365 L CB 0.167 42.245 42.059 0.033 0.000 1.075 365 L HN 0.009 nan 8.230 nan 0.000 0.479 366 Q N -0.265 119.552 119.800 0.028 0.000 2.297 366 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 366 Q C 1.697 177.710 176.000 0.021 0.000 0.962 366 Q CA 1.542 57.357 55.803 0.021 0.000 0.879 366 Q CB 0.345 29.094 28.738 0.019 0.000 0.947 366 Q HN 0.668 nan 8.270 nan 0.000 0.462 367 E N 0.249 120.466 120.200 0.029 0.000 2.122 367 E HA -0.171 4.179 4.350 0.000 0.000 0.190 367 E C 1.686 178.299 176.600 0.023 0.000 0.977 367 E CA 0.810 57.227 56.400 0.029 0.000 0.820 367 E CB -0.219 29.506 29.700 0.042 0.000 0.770 367 E HN 0.220 nan 8.360 nan 0.000 0.462 368 R N 0.777 121.290 120.500 0.023 0.000 2.189 368 R HA 0.069 4.409 4.340 0.000 0.000 0.218 368 R C 2.100 178.408 176.300 0.013 0.000 1.074 368 R CA 0.976 57.086 56.100 0.016 0.000 0.991 368 R CB -0.718 29.589 30.300 0.011 0.000 0.883 368 R HN 0.153 nan 8.270 nan 0.000 0.457 369 V N 0.695 120.616 119.914 0.012 0.000 2.591 369 V HA 0.051 4.171 4.120 0.000 0.000 0.249 369 V C 2.146 178.242 176.094 0.004 0.000 1.053 369 V CA 1.571 63.876 62.300 0.009 0.000 1.068 369 V CB -0.119 31.709 31.823 0.009 0.000 0.689 369 V HN 0.524 nan 8.190 nan 0.000 0.462 370 A N -0.560 122.263 122.820 0.005 0.000 2.067 370 A HA -0.162 4.158 4.320 0.000 0.000 0.219 370 A C 2.031 179.611 177.584 -0.007 0.000 1.158 370 A CA 1.577 53.614 52.037 -0.000 0.000 0.661 370 A CB -0.414 18.587 19.000 0.002 0.000 0.801 370 A HN 0.529 nan 8.150 nan 0.000 0.452 371 K N -0.815 119.581 120.400 -0.006 0.000 2.515 371 K HA 0.171 4.491 4.320 0.000 0.000 0.196 371 K C 1.273 177.861 176.600 -0.020 0.000 1.038 371 K CA 0.591 56.867 56.287 -0.017 0.000 0.967 371 K CB -0.089 32.406 32.500 -0.009 0.000 0.780 371 K HN 0.525 nan 8.250 nan 0.000 0.483 372 L N -1.931 119.286 121.223 -0.010 0.000 2.586 372 L HA 0.230 4.570 4.340 0.000 0.000 0.204 372 L C 1.079 177.944 176.870 -0.009 0.000 1.053 372 L CA 0.100 54.935 54.840 -0.009 0.000 0.856 372 L CB 0.212 42.271 42.059 -0.000 0.000 1.192 372 L HN -0.064 nan 8.230 nan 0.000 0.484 373 A N -0.277 122.539 122.820 -0.006 0.000 2.648 373 A HA 0.475 4.795 4.320 0.000 0.000 0.269 373 A C 1.149 178.728 177.584 -0.009 0.000 1.392 373 A CA 0.647 52.680 52.037 -0.006 0.000 1.019 373 A CB -0.764 18.234 19.000 -0.003 0.000 1.009 373 A HN 0.416 nan 8.150 nan 0.000 0.565 374 G N -1.324 107.468 108.800 -0.013 0.000 2.735 374 G HA2 0.487 4.447 3.960 0.000 0.000 0.204 374 G HA3 0.487 4.447 3.960 0.000 0.000 0.204 374 G C 0.858 175.747 174.900 -0.020 0.000 1.218 374 G CA 0.606 45.696 45.100 -0.016 0.000 0.612 374 G HN 1.746 nan 8.290 nan 0.000 0.913 375 G N -1.176 107.609 108.800 -0.025 0.000 2.728 375 G HA2 0.152 4.112 3.960 0.000 0.000 0.294 375 G HA3 0.152 4.112 3.960 0.000 0.000 0.294 375 G C -0.739 174.140 174.900 -0.035 0.000 1.342 375 G CA -0.254 44.830 45.100 -0.028 0.000 0.866 375 G HN 1.178 nan 8.290 nan 0.000 0.534 376 V N 0.972 120.865 119.914 -0.035 0.000 2.439 376 V HA 0.678 4.798 4.120 0.000 0.000 0.277 376 V C 0.943 177.018 176.094 -0.031 0.000 1.008 376 V CA 0.025 62.302 62.300 -0.039 0.000 0.846 376 V CB 0.526 32.319 31.823 -0.050 0.000 1.031 376 V HN 2.168 nan 8.190 nan 0.000 0.441 377 A N 3.313 126.117 122.820 -0.028 0.000 2.455 377 A HA 0.603 4.923 4.320 0.000 0.000 0.244 377 A C 0.099 177.669 177.584 -0.023 0.000 1.099 377 A CA 0.300 52.323 52.037 -0.024 0.000 0.786 377 A CB 0.832 19.817 19.000 -0.025 0.000 1.051 377 A HN 1.773 nan 8.150 nan 0.000 0.508 378 V N 2.678 122.579 119.914 -0.020 0.000 2.848 378 V HA 0.344 4.464 4.120 0.000 0.000 0.262 378 V C -0.756 175.331 176.094 -0.013 0.000 1.061 378 V CA -0.526 61.765 62.300 -0.016 0.000 0.930 378 V CB 0.386 32.200 31.823 -0.015 0.000 1.058 378 V HN 0.736 nan 8.190 nan 0.000 0.491 379 I N 5.234 125.796 120.570 -0.013 0.000 2.668 379 I HA 0.306 4.476 4.170 0.000 0.000 0.285 379 I C 0.686 176.806 176.117 0.006 0.000 1.168 379 I CA 0.323 61.617 61.300 -0.010 0.000 1.424 379 I CB 0.401 38.392 38.000 -0.014 0.000 1.377 379 I HN 0.541 nan 8.210 nan 0.000 0.560 380 R N 6.248 126.756 120.500 0.015 0.000 2.278 380 R HA 0.313 4.653 4.340 0.000 0.000 0.322 380 R C -0.946 175.383 176.300 0.049 0.000 1.058 380 R CA -0.547 55.568 56.100 0.025 0.000 0.991 380 R CB 0.559 30.872 30.300 0.021 0.000 1.140 380 R HN 0.536 nan 8.270 nan 0.000 0.518 381 V N 1.108 121.053 119.914 0.051 0.000 2.614 381 V HA 0.850 4.970 4.120 0.000 0.000 0.291 381 V C 0.509 176.636 176.094 0.055 0.000 1.049 381 V CA -0.321 62.023 62.300 0.074 0.000 1.038 381 V CB 1.143 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 1.953 110.789 108.800 0.060 0.000 2.706 382 G HA2 0.817 4.777 3.960 0.000 0.000 0.297 382 G HA3 0.817 4.777 3.960 0.000 0.000 0.297 382 G C -0.444 174.459 174.900 0.005 0.000 1.403 382 G CA -0.148 44.970 45.100 0.030 0.000 0.954 382 G HN 1.264 nan 8.290 nan 0.000 0.500 383 G N -0.265 108.531 108.800 -0.008 0.000 3.003 383 G HA2 0.470 4.430 3.960 0.000 0.000 0.243 383 G HA3 0.470 4.430 3.960 0.000 0.000 0.243 383 G C 0.658 175.543 174.900 -0.024 0.000 1.176 383 G CA -0.334 44.749 45.100 -0.028 0.000 0.812 383 G HN 0.411 nan 8.290 nan 0.000 0.584 384 M N 0.349 119.934 119.600 -0.026 0.000 2.257 384 M HA 0.222 4.702 4.480 0.000 0.000 0.260 384 M C 1.480 177.772 176.300 -0.014 0.000 1.102 384 M CA 1.475 56.762 55.300 -0.021 0.000 1.169 384 M CB -1.558 31.028 32.600 -0.024 0.000 1.323 384 M HN 0.643 nan 8.290 nan 0.000 0.447 385 T N -2.661 111.886 114.554 -0.012 0.000 2.888 385 T HA 0.378 4.728 4.350 0.000 0.000 0.288 385 T C 0.764 175.461 174.700 -0.006 0.000 1.063 385 T CA -0.703 61.392 62.100 -0.008 0.000 1.010 385 T CB 2.293 71.157 68.868 -0.008 0.000 1.214 385 T HN 0.212 nan 8.240 nan 0.000 0.533 386 E N -0.091 120.107 120.200 -0.003 0.000 2.267 386 E HA -0.075 4.275 4.350 0.000 0.000 0.197 386 E C 1.504 178.104 176.600 -0.001 0.000 0.998 386 E CA 1.033 57.432 56.400 -0.001 0.000 0.830 386 E CB -0.397 29.303 29.700 -0.000 0.000 0.751 386 E HN 0.638 nan 8.360 nan 0.000 0.491 387 I N 0.058 120.627 120.570 -0.002 0.000 3.444 387 I HA -0.109 4.061 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 0.654 61.953 61.300 -0.002 0.000 1.368 387 I CB 0.004 38.002 38.000 -0.004 0.000 1.048 387 I HN -0.013 nan 8.210 nan 0.000 0.487 388 E N 0.222 120.419 120.200 -0.005 0.000 2.290 388 E HA 0.031 4.381 4.350 0.000 0.000 0.195 388 E C 2.168 178.767 176.600 -0.002 0.000 0.938 388 E CA 0.218 56.614 56.400 -0.008 0.000 1.018 388 E CB 0.203 29.893 29.700 -0.016 0.000 1.042 388 E HN 0.071 nan 8.360 nan 0.000 0.483 389 V N 2.311 122.225 119.914 0.000 0.000 2.282 389 V HA -0.294 3.826 4.120 0.000 0.000 0.249 389 V C 1.957 178.058 176.094 0.012 0.000 1.057 389 V CA 1.875 64.180 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 -0.441 119.964 120.400 0.008 0.000 2.362 390 K HA -0.154 4.166 4.320 0.000 0.000 0.200 390 K C 2.135 178.742 176.600 0.011 0.000 1.046 390 K CA 0.912 57.205 56.287 0.009 0.000 0.952 390 K CB -0.047 32.457 32.500 0.007 0.000 0.753 390 K HN 0.545 nan 8.250 nan 0.000 0.466 391 E N 1.523 121.729 120.200 0.009 0.000 2.075 391 E HA -0.082 4.268 4.350 0.000 0.000 0.190 391 E C 1.824 178.433 176.600 0.015 0.000 0.969 391 E CA 0.577 56.983 56.400 0.009 0.000 0.815 391 E CB 0.214 29.917 29.700 0.004 0.000 0.776 391 E HN 0.153 nan 8.360 nan 0.000 0.457 392 R N 0.595 121.107 120.500 0.019 0.000 2.148 392 R HA -0.012 4.328 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 0.710 56.830 56.100 0.033 0.000 0.985 392 R CB -0.044 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 0.811 121.230 120.400 0.031 0.000 2.211 393 K HA -0.148 4.172 4.320 0.000 0.000 0.203 393 K C 0.694 177.308 176.600 0.024 0.000 1.050 393 K CA 1.328 57.632 56.287 0.029 0.000 0.945 393 K CB 0.178 32.691 32.500 0.022 0.000 0.732 393 K HN 0.123 nan 8.250 nan 0.000 0.451 394 D N -0.017 120.396 120.400 0.021 0.000 2.194 394 D HA -0.085 4.555 4.640 0.000 0.000 0.204 394 D C 2.005 178.317 176.300 0.020 0.000 0.964 394 D CA 0.713 54.724 54.000 0.018 0.000 0.846 394 D CB 0.088 40.897 40.800 0.015 0.000 0.962 394 D HN 0.141 nan 8.370 nan 0.000 0.490 395 R N 0.510 121.024 120.500 0.025 0.000 2.073 395 R HA -0.037 4.303 4.340 0.000 0.000 0.229 395 R C 2.209 178.528 176.300 0.030 0.000 1.120 395 R CA 0.654 56.771 56.100 0.028 0.000 0.967 395 R CB -0.228 30.093 30.300 0.034 0.000 0.862 395 R HN -0.068 nan 8.270 nan 0.000 0.436 396 V N 0.963 120.899 119.914 0.037 0.000 2.307 396 V HA -0.224 3.896 4.120 0.000 0.000 0.245 396 V C 1.820 177.925 176.094 0.019 0.000 1.045 396 V CA 2.080 64.400 62.300 0.032 0.000 1.024 396 V CB -0.467 31.380 31.823 0.040 0.000 0.651 396 V HN 0.390 nan 8.190 nan 0.000 0.449 397 D N -0.368 120.043 120.400 0.018 0.000 2.182 397 D HA -0.176 4.464 4.640 0.000 0.000 0.201 397 D C 1.826 178.133 176.300 0.012 0.000 0.986 397 D CA 1.194 55.201 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 -0.968 119.440 120.400 0.013 0.000 2.194 398 D HA 0.070 4.710 4.640 0.000 0.000 0.204 398 D C 1.742 178.049 176.300 0.011 0.000 0.964 398 D CA 0.936 54.943 54.000 0.012 0.000 0.846 398 D CB 0.045 40.852 40.800 0.012 0.000 0.962 398 D HN 0.158 nan 8.370 nan 0.000 0.490 399 A N 0.023 122.851 122.820 0.013 0.000 2.021 399 A HA 0.041 4.361 4.320 0.000 0.000 0.216 399 A C 1.956 179.545 177.584 0.007 0.000 1.163 399 A CA 0.355 52.399 52.037 0.012 0.000 0.676 399 A CB -0.377 18.632 19.000 0.016 0.000 0.818 399 A HN 0.286 nan 8.150 nan 0.000 0.453 400 L N -0.602 120.624 121.223 0.005 0.000 2.478 400 L HA 0.089 4.429 4.340 0.000 0.000 0.223 400 L C 1.468 178.339 176.870 0.001 0.000 1.140 400 L CA 1.305 56.145 54.840 -0.000 0.000 0.842 400 L CB -0.344 41.713 42.059 -0.003 0.000 0.953 400 L HN 0.337 nan 8.230 nan 0.000 0.452 401 N N -0.587 118.115 118.700 0.004 0.000 2.409 401 N HA 0.057 4.797 4.740 0.000 0.000 0.174 401 N C 1.668 177.181 175.510 0.006 0.000 1.037 401 N CA 0.868 53.921 53.050 0.005 0.000 0.898 401 N CB 0.350 38.840 38.487 0.006 0.000 1.010 401 N HN 0.507 nan 8.380 nan 0.000 0.445 402 A N 0.269 123.093 122.820 0.007 0.000 1.970 402 A HA -0.016 4.304 4.320 0.000 0.000 0.216 402 A C 2.200 179.791 177.584 0.011 0.000 1.170 402 A CA 1.306 53.348 52.037 0.009 0.000 0.645 402 A CB -0.573 18.433 19.000 0.010 0.000 0.816 402 A HN 0.198 nan 8.150 nan 0.000 0.447 403 T N -0.664 113.896 114.554 0.009 0.000 2.732 403 T HA -0.090 4.260 4.350 0.000 0.000 0.261 403 T C 2.019 176.723 174.700 0.008 0.000 1.040 403 T CA 1.299 63.405 62.100 0.009 0.000 1.145 403 T CB -0.240 68.631 68.868 0.004 0.000 0.866 403 T HN 0.467 nan 8.240 nan 0.000 0.427 404 R N 0.964 121.466 120.500 0.004 0.000 2.211 404 R HA -0.055 4.285 4.340 0.000 0.000 0.240 404 R C 2.107 178.411 176.300 0.006 0.000 1.144 404 R CA 1.259 57.361 56.100 0.003 0.000 0.992 404 R CB -0.235 30.065 30.300 0.000 0.000 0.869 404 R HN 0.423 nan 8.270 nan 0.000 0.462 405 A N -1.053 121.773 122.820 0.009 0.000 2.115 405 A HA 0.278 4.598 4.320 0.000 0.000 0.211 405 A C 1.944 179.538 177.584 0.016 0.000 1.169 405 A CA 0.565 52.608 52.037 0.011 0.000 0.787 405 A CB 0.066 19.072 19.000 0.010 0.000 0.858 405 A HN 0.372 nan 8.150 nan 0.000 0.474 406 A N 0.207 123.038 122.820 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 0.026 0.000 0.645 406 A CB -0.888 18.130 19.000 0.030 0.000 0.816 406 A HN 1.082 nan 8.150 nan 0.000 0.447 407 V N -2.668 117.257 119.914 0.017 0.000 2.871 407 V HA -0.147 3.973 4.120 0.000 0.000 0.256 407 V C 2.005 178.107 176.094 0.013 0.000 1.082 407 V CA 2.015 64.323 62.300 0.014 0.000 1.105 407 V CB -0.816 31.012 31.823 0.007 0.000 0.713 407 V HN 0.507 nan 8.190 nan 0.000 0.473 408 Q N 0.902 120.711 119.800 0.014 0.000 2.049 408 Q HA -0.032 4.308 4.340 0.000 0.000 0.198 408 Q C 1.720 177.730 176.000 0.016 0.000 0.971 408 Q CA 2.166 57.977 55.803 0.013 0.000 0.833 408 Q CB 0.066 28.811 28.738 0.012 0.000 0.896 408 Q HN 0.831 nan 8.270 nan 0.000 0.434 409 E N -1.437 118.775 120.200 0.020 0.000 2.759 409 E HA 0.303 4.653 4.350 0.000 0.000 0.220 409 E C -0.045 176.575 176.600 0.032 0.000 0.974 409 E CA 0.113 56.528 56.400 0.024 0.000 1.148 409 E CB 1.548 31.262 29.700 0.023 0.000 1.059 409 E HN 0.315 nan 8.360 nan 0.000 0.493 410 G N 2.175 110.996 108.800 0.035 0.000 2.728 410 G HA2 -0.198 3.762 3.960 0.000 0.000 0.294 410 G HA3 -0.198 3.762 3.960 0.000 0.000 0.294 410 G C -0.445 174.496 174.900 0.068 0.000 1.342 410 G CA -0.368 44.761 45.100 0.048 0.000 0.866 410 G HN 0.242 nan 8.290 nan 0.000 0.534 411 I N -2.895 117.739 120.570 0.106 0.000 2.740 411 I HA 0.943 5.113 4.170 0.000 0.000 0.303 411 I C -0.010 176.243 176.117 0.227 0.000 1.044 411 I CA -1.464 59.922 61.300 0.144 0.000 1.064 411 I CB 2.124 40.228 38.000 0.173 0.000 1.249 411 I HN 1.265 nan 8.210 nan 0.000 0.433 412 V N 4.795 124.795 119.914 0.144 0.000 3.147 412 V HA 0.556 4.676 4.120 0.000 0.000 0.306 412 V C -0.300 175.662 176.094 -0.219 0.000 1.209 412 V CA -0.736 61.616 62.300 0.087 0.000 1.023 412 V CB 2.502 34.366 31.823 0.068 0.000 1.059 412 V HN 0.956 nan 8.190 nan 0.000 0.435 413 V N 3.173 122.776 119.914 -0.518 0.000 2.726 413 V HA 0.471 4.591 4.120 0.000 0.000 0.304 413 V C 0.890 176.825 176.094 -0.264 0.000 1.115 413 V CA 0.968 62.929 62.300 -0.565 0.000 1.264 413 V CB -0.596 30.970 31.823 -0.427 0.000 0.867 413 V HN 1.252 nan 8.190 nan 0.000 0.498 414 G N 2.412 111.077 108.800 -0.225 0.000 2.543 414 G HA2 0.606 4.566 3.960 0.000 0.000 0.267 414 G HA3 0.606 4.566 3.960 0.000 0.000 0.267 414 G C 0.939 175.765 174.900 -0.123 0.000 1.406 414 G CA -0.474 44.545 45.100 -0.134 0.000 1.048 414 G HN 2.289 nan 8.290 nan 0.000 0.548 415 G N -2.285 106.457 108.800 -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 1.448 176.311 174.900 -0.061 0.000 0.981 415 G CA 1.068 46.117 45.100 -0.086 0.000 0.670 415 G HN 2.515 nan 8.290 nan 0.000 0.528 416 G N -2.428 106.339 108.800 -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 1.112 175.990 174.900 -0.038 0.000 1.008 416 G CA 1.130 46.206 45.100 -0.041 0.000 0.724 416 G HN 1.552 nan 8.290 nan 0.000 0.514 417 V N -0.231 119.652 119.914 -0.052 0.000 2.725 417 V HA 0.212 4.332 4.120 0.000 0.000 0.247 417 V C 3.077 179.158 176.094 -0.023 0.000 1.058 417 V CA 2.106 64.382 62.300 -0.040 0.000 1.080 417 V CB -0.695 31.090 31.823 -0.063 0.000 0.713 417 V HN 0.847 nan 8.190 nan 0.000 0.465 418 A N 0.790 123.588 122.820 -0.036 0.000 1.903 418 A HA -0.224 4.096 4.320 0.000 0.000 0.219 418 A C 2.145 179.731 177.584 0.003 0.000 1.191 418 A CA 2.060 54.088 52.037 -0.014 0.000 0.638 418 A CB -0.648 18.339 19.000 -0.020 0.000 0.823 418 A HN 0.383 nan 8.150 nan 0.000 0.451 419 L N -0.487 120.734 121.223 -0.003 0.000 2.017 419 L HA -0.134 4.206 4.340 0.000 0.000 0.208 419 L C 2.672 179.548 176.870 0.010 0.000 1.073 419 L CA 1.547 56.389 54.840 0.003 0.000 0.745 419 L CB -1.233 40.825 42.059 -0.003 0.000 0.894 419 L HN 0.233 nan 8.230 nan 0.000 0.432 420 V N -0.848 119.072 119.914 0.009 0.000 2.515 420 V HA -0.242 3.878 4.120 0.000 0.000 0.250 420 V C 2.622 178.736 176.094 0.033 0.000 1.058 420 V CA 1.124 63.435 62.300 0.019 0.000 1.064 420 V CB -0.436 31.398 31.823 0.019 0.000 0.675 420 V HN 0.477 nan 8.190 nan 0.000 0.461 421 Q N 0.370 120.192 119.800 0.038 0.000 2.016 421 Q HA -0.093 4.247 4.340 0.000 0.000 0.200 421 Q C 2.475 178.502 176.000 0.046 0.000 0.978 421 Q CA 1.916 57.751 55.803 0.053 0.000 0.833 421 Q CB -1.005 27.770 28.738 0.061 0.000 0.895 421 Q HN 0.639 nan 8.270 nan 0.000 0.427 422 G N 0.754 109.576 108.800 0.037 0.000 2.462 422 G HA2 -0.180 3.780 3.960 0.000 0.000 0.220 422 G HA3 -0.180 3.780 3.960 0.000 0.000 0.220 422 G C 1.473 176.390 174.900 0.028 0.000 1.121 422 G CA 1.018 46.138 45.100 0.033 0.000 0.758 422 G HN 0.434 nan 8.290 nan 0.000 0.559 423 A N 0.313 123.148 122.820 0.026 0.000 2.125 423 A HA 0.057 4.377 4.320 0.000 0.000 0.219 423 A C 2.196 179.794 177.584 0.025 0.000 1.156 423 A CA 1.815 53.865 52.037 0.022 0.000 0.671 423 A CB -0.290 18.721 19.000 0.020 0.000 0.794 423 A HN 0.383 nan 8.150 nan 0.000 0.459 424 K N -0.600 119.818 120.400 0.031 0.000 2.147 424 K HA -0.048 4.272 4.320 0.000 0.000 0.205 424 K C 1.650 178.266 176.600 0.026 0.000 1.049 424 K CA 1.175 57.481 56.287 0.032 0.000 0.936 424 K CB -0.213 32.311 32.500 0.040 0.000 0.722 424 K HN 0.298 nan 8.250 nan 0.000 0.446 425 V N 1.384 121.314 119.914 0.026 0.000 2.469 425 V HA -0.214 3.906 4.120 0.000 0.000 0.251 425 V C 1.644 177.749 176.094 0.018 0.000 1.064 425 V CA 1.466 63.779 62.300 0.022 0.000 1.066 425 V CB -0.469 31.367 31.823 0.022 0.000 0.667 425 V HN 0.295 nan 8.190 nan 0.000 0.461 426 L N 0.047 121.280 121.223 0.017 0.000 2.675 426 L HA 0.005 4.345 4.340 0.000 0.000 0.239 426 L C 2.231 179.109 176.870 0.013 0.000 1.151 426 L CA 0.189 55.037 54.840 0.014 0.000 0.905 426 L CB -0.561 41.506 42.059 0.013 0.000 1.057 426 L HN 0.250 nan 8.230 nan 0.000 0.435 427 E N 1.707 121.916 120.200 0.015 0.000 2.033 427 E HA -0.194 4.156 4.350 0.000 0.000 0.199 427 E C 2.091 178.697 176.600 0.011 0.000 1.011 427 E CA 1.889 58.297 56.400 0.013 0.000 0.815 427 E CB -0.308 29.401 29.700 0.015 0.000 0.755 427 E HN 0.332 nan 8.360 nan 0.000 0.451 428 G N -0.572 108.235 108.800 0.011 0.000 3.020 428 G HA2 0.057 4.017 3.960 0.000 0.000 0.217 428 G HA3 0.057 4.017 3.960 0.000 0.000 0.217 428 G C 0.287 175.192 174.900 0.008 0.000 1.144 428 G CA -0.208 44.898 45.100 0.009 0.000 0.760 428 G HN 0.211 nan 8.290 nan 0.000 0.548 429 L N 1.766 122.995 121.223 0.009 0.000 2.554 429 L HA 0.386 4.726 4.340 0.000 0.000 0.293 429 L C -0.145 176.730 176.870 0.008 0.000 1.252 429 L CA 0.307 55.152 54.840 0.009 0.000 0.862 429 L CB 0.912 42.977 42.059 0.010 0.000 1.113 429 L HN -0.032 nan 8.230 nan 0.000 0.510 430 S N 1.675 117.379 115.700 0.007 0.000 2.541 430 S HA 0.806 5.276 4.470 0.000 0.000 0.271 430 S C -0.230 174.374 174.600 0.006 0.000 1.133 430 S CA -0.175 58.028 58.200 0.006 0.000 0.876 430 S CB 1.681 64.885 63.200 0.006 0.000 1.105 430 S HN 1.070 nan 8.310 nan 0.000 0.470 431 G N 0.342 109.145 108.800 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 0.863 175.766 174.900 0.005 0.000 1.246 431 G CA -0.143 44.960 45.100 0.005 0.000 1.012 431 G HN 0.858 nan 8.290 nan 0.000 0.494 432 A N -0.248 122.575 122.820 0.005 0.000 2.178 432 A HA 0.132 4.452 4.320 0.000 0.000 0.218 432 A C 0.965 178.551 177.584 0.004 0.000 1.157 432 A CA 1.566 53.605 52.037 0.004 0.000 0.689 432 A CB -0.714 18.288 19.000 0.004 0.000 0.787 432 A HN 0.933 nan 8.150 nan 0.000 0.465 433 N N -3.684 115.019 118.700 0.004 0.000 3.127 433 N HA 0.073 4.813 4.740 0.000 0.000 0.239 433 N C 0.229 175.742 175.510 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 38.567 38.487 0.004 0.000 1.447 433 N HN -0.106 nan 8.380 nan 0.000 0.507 434 S N -0.041 115.662 115.700 0.004 0.000 2.389 434 S HA -0.231 4.239 4.470 0.000 0.000 0.231 434 S C 0.796 175.399 174.600 0.004 0.000 1.052 434 S CA 1.901 60.103 58.200 0.004 0.000 1.053 434 S CB -0.431 62.770 63.200 0.003 0.000 0.886 434 S HN 0.662 nan 8.310 nan 0.000 0.456 435 D N 1.192 121.594 120.400 0.004 0.000 2.084 435 D HA -0.080 4.560 4.640 0.000 0.000 0.194 435 D C 2.192 178.495 176.300 0.005 0.000 0.990 435 D CA 1.148 55.151 54.000 0.005 0.000 0.826 435 D CB -0.486 40.317 40.800 0.005 0.000 0.971 435 D HN 0.453 nan 8.370 nan 0.000 0.453 436 Q N -0.037 119.766 119.800 0.005 0.000 2.181 436 Q HA -0.152 4.188 4.340 0.000 0.000 0.205 436 Q C 1.265 177.269 176.000 0.006 0.000 0.980 436 Q CA 1.153 56.959 55.803 0.005 0.000 0.862 436 Q CB 0.166 28.907 28.738 0.005 0.000 0.905 436 Q HN 0.229 nan 8.270 nan 0.000 0.429 437 D N -0.344 120.059 120.400 0.005 0.000 2.117 437 D HA -0.121 4.519 4.640 0.000 0.000 0.198 437 D C 1.666 177.969 176.300 0.005 0.000 0.982 437 D CA 1.203 55.207 54.000 0.005 0.000 0.828 437 D CB -0.198 40.605 40.800 0.005 0.000 0.967 437 D HN 0.308 nan 8.370 nan 0.000 0.464 438 A N 0.890 123.713 122.820 0.005 0.000 1.883 438 A HA -0.094 4.226 4.320 0.000 0.000 0.217 438 A C 2.407 179.994 177.584 0.005 0.000 1.186 438 A CA 2.265 54.305 52.037 0.005 0.000 0.624 438 A CB -1.211 17.792 19.000 0.005 0.000 0.822 438 A HN 0.309 nan 8.150 nan 0.000 0.444 439 G N -0.188 108.616 108.800 0.006 0.000 2.442 439 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 439 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 439 G C 1.511 176.414 174.900 0.006 0.000 1.141 439 G CA 1.162 46.265 45.100 0.006 0.000 0.763 439 G HN 0.503 nan 8.290 nan 0.000 0.554 440 I N 1.072 121.646 120.570 0.006 0.000 2.252 440 I HA -0.116 4.054 4.170 0.000 0.000 0.245 440 I C 3.219 179.340 176.117 0.007 0.000 1.102 440 I CA 0.909 62.213 61.300 0.007 0.000 1.385 440 I CB -0.127 37.877 38.000 0.007 0.000 1.064 440 I HN 0.247 nan 8.210 nan 0.000 0.414 441 A N 0.775 123.598 122.820 0.006 0.000 1.969 441 A HA -0.111 4.209 4.320 0.000 0.000 0.218 441 A C 2.273 179.860 177.584 0.005 0.000 1.169 441 A CA 1.084 53.125 52.037 0.006 0.000 0.635 441 A CB -0.654 18.349 19.000 0.005 0.000 0.810 441 A HN 0.344 nan 8.150 nan 0.000 0.445 442 I N -0.010 120.563 120.570 0.005 0.000 2.127 442 I HA -0.261 3.909 4.170 0.000 0.000 0.241 442 I C 2.187 178.307 176.117 0.004 0.000 1.075 442 I CA 1.136 62.439 61.300 0.004 0.000 1.334 442 I CB -0.236 37.767 38.000 0.005 0.000 1.040 442 I HN 0.250 nan 8.210 nan 0.000 0.405 443 I N 0.425 120.999 120.570 0.005 0.000 2.286 443 I HA -0.266 3.904 4.170 0.000 0.000 0.248 443 I C 2.596 178.716 176.117 0.006 0.000 1.115 443 I CA 1.385 62.689 61.300 0.006 0.000 1.392 443 I CB -1.131 36.873 38.000 0.007 0.000 1.065 443 I HN 0.261 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 -0.160 4.180 4.340 0.000 0.000 0.237 444 R C 2.246 178.550 176.300 0.007 0.000 1.131 444 R CA 1.455 57.560 56.100 0.008 0.000 0.982 444 R CB 0.024 30.329 30.300 0.009 0.000 0.868 444 R HN 0.248 nan 8.270 nan 0.000 0.453 445 R N -1.474 119.029 120.500 0.005 0.000 2.146 445 R HA 0.235 4.575 4.340 0.000 0.000 0.206 445 R C 2.059 178.359 176.300 0.000 0.000 1.049 445 R CA 0.799 56.900 56.100 0.002 0.000 1.029 445 R CB -0.010 30.291 30.300 0.001 0.000 0.949 445 R HN 0.144 nan 8.270 nan 0.000 0.471 446 A N 1.184 124.005 122.820 0.001 0.000 1.978 446 A HA -0.120 4.200 4.320 0.000 0.000 0.220 446 A C 1.946 179.528 177.584 -0.002 0.000 1.170 446 A CA 1.168 53.205 52.037 -0.001 0.000 0.636 446 A CB -0.595 18.406 19.000 0.000 0.000 0.810 446 A HN 0.193 nan 8.150 nan 0.000 0.448 447 L N -0.708 120.515 121.223 0.000 0.000 2.353 447 L HA -0.147 4.193 4.340 0.000 0.000 0.220 447 L C 1.976 178.844 176.870 -0.003 0.000 1.133 447 L CA 1.079 55.919 54.840 0.000 0.000 0.798 447 L CB -0.425 41.637 42.059 0.005 0.000 0.922 447 L HN 0.451 nan 8.230 nan 0.000 0.445 448 E N -0.102 120.096 120.200 -0.005 0.000 2.489 448 E HA 0.016 4.366 4.350 0.000 0.000 0.193 448 E C 2.101 178.691 176.600 -0.017 0.000 1.057 448 E CA 0.412 56.806 56.400 -0.010 0.000 0.866 448 E CB 0.179 29.875 29.700 -0.008 0.000 0.916 448 E HN 0.470 nan 8.360 nan 0.000 0.500 449 A N 2.503 125.314 122.820 -0.014 0.000 1.835 449 A HA -0.118 4.202 4.320 0.000 0.000 0.215 449 A C -0.298 177.273 177.584 -0.021 0.000 1.199 449 A CA 1.115 53.142 52.037 -0.017 0.000 0.615 449 A CB -1.541 17.452 19.000 -0.012 0.000 0.838 449 A HN 0.112 nan 8.150 nan 0.000 0.444 450 P HA -0.130 nan 4.420 nan 0.000 0.221 450 P C 1.615 178.898 177.300 -0.028 0.000 1.145 450 P CA 1.195 64.282 63.100 -0.022 0.000 0.795 450 P CB -0.087 31.601 31.700 -0.019 0.000 0.775 451 M N -1.265 118.316 119.600 -0.032 0.000 2.191 451 M HA -0.043 4.437 4.480 0.000 0.000 0.262 451 M C 2.070 178.332 176.300 -0.062 0.000 1.083 451 M CA 1.470 56.745 55.300 -0.042 0.000 1.154 451 M CB -0.005 32.571 32.600 -0.040 0.000 1.344 451 M HN -0.272 nan 8.290 nan 0.000 0.431 452 R N -0.122 120.340 120.500 -0.062 0.000 2.105 452 R HA -0.227 4.113 4.340 0.000 0.000 0.239 452 R C 2.161 178.420 176.300 -0.068 0.000 1.135 452 R CA 1.823 57.876 56.100 -0.078 0.000 0.967 452 R CB -0.481 29.784 30.300 -0.058 0.000 0.861 452 R HN 0.380 nan 8.270 nan 0.000 0.442 453 Q N 1.114 120.885 119.800 -0.047 0.000 1.993 453 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 453 Q C 1.889 177.867 176.000 -0.037 0.000 0.984 453 Q CA 1.731 57.512 55.803 -0.037 0.000 0.837 453 Q CB -0.311 28.411 28.738 -0.027 0.000 0.902 453 Q HN 0.346 nan 8.270 nan 0.000 0.423 454 I N 0.275 120.825 120.570 -0.033 0.000 2.300 454 I HA -0.353 3.817 4.170 0.000 0.000 0.252 454 I C 2.086 178.195 176.117 -0.013 0.000 1.119 454 I CA 1.171 62.459 61.300 -0.020 0.000 1.384 454 I CB -0.421 37.570 38.000 -0.015 0.000 1.062 454 I HN 0.337 nan 8.210 nan 0.000 0.426 455 A N 0.068 122.854 122.820 -0.057 0.000 1.874 455 A HA -0.129 4.191 4.320 0.000 0.000 0.214 455 A C 2.244 179.779 177.584 -0.081 0.000 1.189 455 A CA 1.029 52.998 52.037 -0.113 0.000 0.615 455 A CB -0.332 18.490 19.000 -0.298 0.000 0.830 455 A HN 0.303 nan 8.150 nan 0.000 0.443 456 E N 0.706 120.863 120.200 -0.072 0.000 2.058 456 E HA -0.190 4.160 4.350 0.000 0.000 0.194 456 E C 1.612 178.194 176.600 -0.029 0.000 0.997 456 E CA 1.245 57.615 56.400 -0.050 0.000 0.801 456 E CB -0.503 29.171 29.700 -0.043 0.000 0.746 456 E HN 0.517 nan 8.360 nan 0.000 0.450 457 N N 0.916 119.603 118.700 -0.022 0.000 2.205 457 N HA -0.136 4.604 4.740 0.000 0.000 0.186 457 N C 1.528 177.034 175.510 -0.006 0.000 1.015 457 N CA 1.311 54.352 53.050 -0.014 0.000 0.862 457 N CB -0.232 38.247 38.487 -0.013 0.000 0.986 457 N HN 0.171 nan 8.380 nan 0.000 0.429 458 A N -0.819 122.003 122.820 0.003 0.000 2.169 458 A HA 0.411 4.731 4.320 0.000 0.000 0.212 458 A C 1.599 179.195 177.584 0.020 0.000 1.153 458 A CA 1.111 53.160 52.037 0.021 0.000 0.756 458 A CB -0.083 18.955 19.000 0.063 0.000 0.813 458 A HN 0.337 nan 8.150 nan 0.000 0.471 459 G N -1.988 106.814 108.800 0.004 0.000 2.201 459 G HA2 -0.167 3.793 3.960 0.000 0.000 0.212 459 G HA3 -0.167 3.793 3.960 0.000 0.000 0.212 459 G C 0.142 175.038 174.900 -0.007 0.000 0.994 459 G CA -0.011 45.089 45.100 0.001 0.000 0.644 459 G HN 0.830 nan 8.290 nan 0.000 0.508 460 V N 1.270 121.168 119.914 -0.026 0.000 2.644 460 V HA 0.508 4.628 4.120 0.000 0.000 0.295 460 V C 0.462 176.485 176.094 -0.117 0.000 1.053 460 V CA -0.674 61.579 62.300 -0.078 0.000 0.987 460 V CB 1.815 33.528 31.823 -0.184 0.000 1.006 460 V HN 0.254 nan 8.190 nan 0.000 0.472 461 D N 3.158 123.498 120.400 -0.100 0.000 2.398 461 D HA 0.095 4.735 4.640 0.000 0.000 0.250 461 D C 1.467 177.692 176.300 -0.124 0.000 1.287 461 D CA 0.598 54.547 54.000 -0.086 0.000 0.992 461 D CB 0.977 41.747 40.800 -0.050 0.000 1.071 461 D HN 0.730 nan 8.370 nan 0.000 0.514 462 G N 3.193 111.915 108.800 -0.130 0.000 2.581 462 G HA2 -0.311 3.649 3.960 0.000 0.000 0.223 462 G HA3 -0.311 3.649 3.960 0.000 0.000 0.223 462 G C 1.404 176.247 174.900 -0.096 0.000 1.094 462 G CA 0.950 45.967 45.100 -0.139 0.000 0.736 462 G HN 0.585 nan 8.290 nan 0.000 0.588 463 A N -0.382 122.399 122.820 -0.066 0.000 1.968 463 A HA 0.238 4.558 4.320 0.000 0.000 0.217 463 A C 2.547 180.111 177.584 -0.034 0.000 1.169 463 A CA 1.556 53.569 52.037 -0.041 0.000 0.638 463 A CB -0.213 18.769 19.000 -0.029 0.000 0.812 463 A HN 0.254 nan 8.150 nan 0.000 0.446 464 V N -0.720 119.168 119.914 -0.043 0.000 2.302 464 V HA -0.154 3.966 4.120 0.000 0.000 0.243 464 V C 2.527 178.619 176.094 -0.004 0.000 1.036 464 V CA 1.659 63.947 62.300 -0.020 0.000 1.020 464 V CB -0.576 31.239 31.823 -0.013 0.000 0.657 464 V HN 0.318 nan 8.190 nan 0.000 0.453 465 V N 0.638 120.506 119.914 -0.077 0.000 2.453 465 V HA -0.314 3.806 4.120 0.000 0.000 0.252 465 V C 2.615 178.712 176.094 0.006 0.000 1.068 465 V CA 2.176 64.421 62.300 -0.092 0.000 1.070 465 V CB -1.092 30.419 31.823 -0.520 0.000 0.664 465 V HN 0.567 nan 8.190 nan 0.000 0.461 466 A N 0.204 123.009 122.820 -0.025 0.000 1.898 466 A HA 0.041 4.361 4.320 0.000 0.000 0.214 466 A C 2.436 180.043 177.584 0.039 0.000 1.183 466 A CA 1.520 53.559 52.037 0.004 0.000 0.622 466 A CB -1.101 17.890 19.000 -0.015 0.000 0.824 466 A HN 0.503 nan 8.150 nan 0.000 0.444 467 G N -0.271 108.547 108.800 0.029 0.000 2.422 467 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 467 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 467 G C 1.687 176.624 174.900 0.062 0.000 1.146 467 G CA 1.210 46.331 45.100 0.035 0.000 0.769 467 G HN 0.547 nan 8.290 nan 0.000 0.547 468 K N -0.296 120.156 120.400 0.086 0.000 2.001 468 K HA 0.025 4.345 4.320 0.000 0.000 0.208 468 K C 2.568 179.345 176.600 0.295 0.000 1.048 468 K CA 0.978 57.345 56.287 0.134 0.000 0.932 468 K CB -0.287 32.239 32.500 0.044 0.000 0.715 468 K HN 0.160 nan 8.250 nan 0.000 0.437 469 V N 1.273 121.355 119.914 0.279 0.000 2.594 469 V HA -0.214 3.906 4.120 0.000 0.000 0.253 469 V C 2.221 178.440 176.094 0.209 0.000 1.069 469 V CA 1.506 63.974 62.300 0.281 0.000 1.082 469 V CB -0.471 31.430 31.823 0.130 0.000 0.680 469 V HN 0.271 nan 8.190 nan 0.000 0.469 470 R N 0.025 120.606 120.500 0.135 0.000 2.057 470 R HA -0.084 4.256 4.340 0.000 0.000 0.229 470 R C 2.113 178.463 176.300 0.083 0.000 1.136 470 R CA 1.339 57.493 56.100 0.090 0.000 0.952 470 R CB -0.128 30.206 30.300 0.057 0.000 0.848 470 R HN 0.571 nan 8.270 nan 0.000 0.430 471 E N 0.577 120.821 120.200 0.075 0.000 2.516 471 E HA -0.031 4.319 4.350 0.000 0.000 0.199 471 E C 0.445 177.063 176.600 0.030 0.000 1.069 471 E CA -0.162 56.261 56.400 0.039 0.000 0.876 471 E CB 0.227 29.936 29.700 0.016 0.000 0.843 471 E HN 0.078 nan 8.360 nan 0.000 0.530 472 S N -0.566 115.191 115.700 0.095 0.000 2.580 472 S HA 0.037 4.507 4.470 0.000 0.000 0.261 472 S C 1.054 175.670 174.600 0.027 0.000 1.366 472 S CA -0.048 58.195 58.200 0.072 0.000 0.996 472 S CB 1.178 64.602 63.200 0.373 0.000 0.902 472 S HN 0.045 nan 8.310 nan 0.000 0.566 473 S N 0.008 115.697 115.700 -0.019 0.000 2.930 473 S HA 0.176 4.646 4.470 0.000 0.000 0.253 473 S C -0.368 174.256 174.600 0.040 0.000 1.083 473 S CA -0.202 57.998 58.200 -0.001 0.000 0.836 473 S CB 0.021 63.196 63.200 -0.041 0.000 0.814 473 S HN 0.871 nan 8.310 nan 0.000 0.467 474 D N 2.471 122.903 120.400 0.053 0.000 2.338 474 D HA 0.148 4.788 4.640 0.000 0.000 0.255 474 D C 0.906 177.319 176.300 0.187 0.000 1.237 474 D CA 0.139 54.208 54.000 0.116 0.000 0.883 474 D CB 0.623 41.503 40.800 0.132 0.000 1.087 474 D HN -0.113 nan 8.370 nan 0.000 0.485 475 K N 2.769 123.260 120.400 0.151 0.000 2.520 475 K HA -0.128 4.192 4.320 0.000 0.000 0.197 475 K C 0.734 177.449 176.600 0.193 0.000 1.044 475 K CA 0.806 57.187 56.287 0.156 0.000 0.938 475 K CB 0.026 32.603 32.500 0.128 0.000 0.767 475 K HN 0.475 nan 8.250 nan 0.000 0.481 476 A N 0.273 123.238 122.820 0.242 0.000 2.564 476 A HA 0.155 4.475 4.320 0.000 0.000 0.279 476 A C -0.193 177.552 177.584 0.270 0.000 1.232 476 A CA -0.575 51.617 52.037 0.259 0.000 0.950 476 A CB 0.013 19.255 19.000 0.404 0.000 1.138 476 A HN 0.175 nan 8.150 nan 0.000 0.526 477 F N 0.599 120.629 119.950 0.134 0.000 2.410 477 F HA 0.643 5.170 4.527 0.000 0.000 0.349 477 F C 0.522 176.420 175.800 0.162 0.000 1.117 477 F CA 0.152 58.249 58.000 0.162 0.000 1.104 477 F CB 0.903 39.990 39.000 0.145 0.000 1.122 477 F HN 0.143 nan 8.300 nan 0.000 0.483 478 G N 4.516 112.950 108.800 -0.611 0.000 3.039 478 G HA2 0.424 4.384 3.960 0.000 0.000 0.202 478 G HA3 0.424 4.384 3.960 0.000 0.000 0.202 478 G C -2.099 172.513 174.900 -0.480 0.000 1.151 478 G CA -0.628 44.185 45.100 -0.478 0.000 0.836 478 G HN 0.614 nan 8.290 nan 0.000 0.598 479 F N 1.068 120.706 119.950 -0.520 0.000 2.557 479 F HA 0.648 5.175 4.527 0.000 0.000 0.316 479 F C -1.093 174.349 175.800 -0.596 0.000 1.141 479 F CA -1.100 56.466 58.000 -0.724 0.000 0.922 479 F CB 2.277 40.828 39.000 -0.749 0.000 1.194 479 F HN 0.357 nan 8.300 nan 0.000 0.443 480 N N 4.677 122.570 118.700 -1.345 0.000 2.589 480 N HA 0.403 5.143 4.740 0.000 0.000 0.232 480 N C 0.442 175.290 175.510 -1.103 0.000 1.015 480 N CA 0.262 52.672 53.050 -1.067 0.000 0.931 480 N CB 1.562 39.297 38.487 -1.253 0.000 1.150 480 N HN 0.752 nan 8.380 nan 0.000 0.512 481 A N 2.750 125.185 122.820 -0.642 0.000 2.070 481 A HA -0.186 4.134 4.320 0.000 0.000 0.220 481 A C 1.899 179.333 177.584 -0.251 0.000 1.159 481 A CA 1.257 53.122 52.037 -0.286 0.000 0.656 481 A CB -0.415 18.607 19.000 0.035 0.000 0.800 481 A HN 0.707 nan 8.150 nan 0.000 0.453 482 Q N 0.259 119.892 119.800 -0.278 0.000 2.084 482 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 482 Q C 2.010 177.899 176.000 -0.185 0.000 0.978 482 Q CA 2.786 58.477 55.803 -0.187 0.000 0.844 482 Q CB -0.475 28.164 28.738 -0.164 0.000 0.898 482 Q HN 0.678 nan 8.270 nan 0.000 0.426 483 T N -4.328 110.062 114.554 -0.273 0.000 2.971 483 T HA 0.238 4.588 4.350 0.000 0.000 0.252 483 T C 0.173 174.715 174.700 -0.263 0.000 1.022 483 T CA 0.426 62.401 62.100 -0.209 0.000 0.980 483 T CB 0.085 68.857 68.868 -0.160 0.000 1.044 483 T HN 0.420 nan 8.240 nan 0.000 0.501 484 E N 1.400 121.308 120.200 -0.488 0.000 2.596 484 E HA -0.138 4.212 4.350 0.000 0.000 0.272 484 E C -0.476 175.802 176.600 -0.537 0.000 1.039 484 E CA 0.611 56.673 56.400 -0.563 0.000 0.804 484 E CB -1.144 28.478 29.700 -0.129 0.000 1.373 484 E HN 0.947 nan 8.360 nan 0.000 0.404 485 E N -0.659 119.119 120.200 -0.704 0.000 2.312 485 E HA 0.489 4.839 4.350 0.000 0.000 0.267 485 E C -0.727 175.588 176.600 -0.475 0.000 0.894 485 E CA -0.927 55.275 56.400 -0.331 0.000 0.773 485 E CB 1.086 30.768 29.700 -0.031 0.000 1.241 485 E HN 0.081 nan 8.360 nan 0.000 0.432 486 Y N 0.435 120.728 120.300 -0.010 0.000 2.354 486 Y HA 0.646 5.196 4.550 0.000 0.000 0.322 486 Y C 1.124 177.229 175.900 0.342 0.000 1.253 486 Y CA 0.798 58.911 58.100 0.022 0.000 1.272 486 Y CB 1.975 40.560 38.460 0.209 0.000 1.255 486 Y HN 0.919 nan 8.280 nan 0.000 0.500 487 G N 0.218 109.326 108.800 0.513 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 -1.834 173.415 174.900 0.582 0.000 1.226 487 G CA -0.867 44.667 45.100 0.723 0.000 0.948 487 G HN 0.457 nan 8.290 nan 0.000 0.478 488 D N 0.935 121.544 120.400 0.349 0.000 2.441 488 D HA 0.324 4.964 4.640 0.000 0.000 0.221 488 D C 1.570 178.091 176.300 0.368 0.000 1.156 488 D CA -0.577 53.587 54.000 0.272 0.000 0.896 488 D CB 1.224 42.100 40.800 0.127 0.000 1.028 488 D HN 0.240 nan 8.370 nan 0.000 0.509 489 M N 3.628 123.424 119.600 0.326 0.000 2.192 489 M HA -0.194 4.286 4.480 0.000 0.000 0.259 489 M C 1.002 177.373 176.300 0.117 0.000 1.071 489 M CA 1.450 56.863 55.300 0.188 0.000 1.082 489 M CB -0.338 32.194 32.600 -0.112 0.000 1.373 489 M HN 0.390 nan 8.290 nan 0.000 0.408 490 F N -0.108 119.922 119.950 0.133 0.000 2.098 490 F HA -0.139 4.388 4.527 0.000 0.000 0.294 490 F C 2.170 177.998 175.800 0.047 0.000 1.107 490 F CA 1.466 59.511 58.000 0.075 0.000 1.234 490 F CB -0.678 38.352 39.000 0.049 0.000 1.002 490 F HN 0.064 nan 8.300 nan 0.000 0.472 491 K N -0.703 119.812 120.400 0.193 0.000 2.147 491 K HA -0.170 4.150 4.320 0.000 0.000 0.205 491 K C 1.990 178.573 176.600 -0.029 0.000 1.049 491 K CA 1.298 57.590 56.287 0.009 0.000 0.936 491 K CB -0.645 31.773 32.500 -0.136 0.000 0.722 491 K HN 0.215 nan 8.250 nan 0.000 0.446 492 F N 0.529 120.503 119.950 0.041 0.000 2.293 492 F HA -0.051 4.476 4.527 0.000 0.000 0.300 492 F C 1.764 177.557 175.800 -0.012 0.000 1.086 492 F CA 1.465 59.459 58.000 -0.010 0.000 1.375 492 F CB -0.276 38.689 39.000 -0.058 0.000 1.045 492 F HN 0.316 nan 8.300 nan 0.000 0.516 493 G N -0.404 108.511 108.800 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 -0.127 174.810 174.900 0.062 0.000 0.988 493 G CA 0.061 45.229 45.100 0.114 0.000 0.659 493 G HN 0.142 nan 8.290 nan 0.000 0.522 494 V N 2.390 122.327 119.914 0.039 0.000 2.258 494 V HA 0.584 4.704 4.120 0.000 0.000 0.258 494 V C 0.688 176.713 176.094 -0.115 0.000 1.121 494 V CA 0.135 62.404 62.300 -0.052 0.000 0.942 494 V CB -0.036 31.722 31.823 -0.109 0.000 1.170 494 V HN 0.574 nan 8.190 nan 0.000 0.487 495 I N -0.086 120.438 120.570 -0.076 0.000 3.002 495 I HA 0.839 5.009 4.170 0.000 0.000 0.310 495 I C -0.982 175.103 176.117 -0.053 0.000 1.087 495 I CA -0.714 60.527 61.300 -0.098 0.000 1.017 495 I CB 2.753 40.759 38.000 0.009 0.000 1.226 495 I HN 0.122 nan 8.210 nan 0.000 0.443 496 D N 2.522 122.895 120.400 -0.045 0.000 2.964 496 D HA 0.368 5.008 4.640 0.000 0.000 0.234 496 D C -2.803 173.501 176.300 0.006 0.000 1.223 496 D CA -1.017 52.971 54.000 -0.020 0.000 0.889 496 D CB 2.886 43.666 40.800 -0.034 0.000 1.609 496 D HN 0.281 nan 8.370 nan 0.000 0.523 497 P HA 0.045 nan 4.420 nan 0.000 0.260 497 P C 0.389 177.702 177.300 0.022 0.000 1.185 497 P CA 0.064 63.178 63.100 0.024 0.000 0.763 497 P CB 0.579 32.289 31.700 0.018 0.000 0.776 498 A N 4.968 127.808 122.820 0.033 0.000 2.125 498 A HA -0.199 4.121 4.320 0.000 0.000 0.219 498 A C 1.997 179.594 177.584 0.022 0.000 1.156 498 A CA 1.224 53.279 52.037 0.031 0.000 0.671 498 A CB -0.839 18.188 19.000 0.044 0.000 0.794 498 A HN 0.488 nan 8.150 nan 0.000 0.459 499 K N -0.230 120.182 120.400 0.020 0.000 2.288 499 K HA -0.003 4.317 4.320 0.000 0.000 0.201 499 K C 1.378 177.984 176.600 0.011 0.000 1.048 499 K CA 1.264 57.560 56.287 0.015 0.000 0.956 499 K CB -0.026 32.483 32.500 0.014 0.000 0.746 499 K HN 0.335 nan 8.250 nan 0.000 0.461 500 V N 0.263 120.182 119.914 0.009 0.000 2.825 500 V HA -0.094 4.026 4.120 0.000 0.000 0.246 500 V C 2.000 178.095 176.094 0.002 0.000 1.068 500 V CA 0.637 62.940 62.300 0.004 0.000 1.088 500 V CB 0.644 32.468 31.823 0.002 0.000 0.733 500 V HN 0.010 nan 8.190 nan 0.000 0.468 501 V N 0.385 120.300 119.914 0.002 0.000 3.141 501 V HA -0.114 4.006 4.120 0.000 0.000 0.265 501 V C 2.350 178.447 176.094 0.004 0.000 1.126 501 V CA 1.858 64.158 62.300 -0.000 0.000 1.141 501 V CB -0.711 31.110 31.823 -0.002 0.000 0.743 501 V HN 0.468 nan 8.190 nan 0.000 0.492 502 R N -0.461 120.043 120.500 0.008 0.000 2.123 502 R HA -0.037 4.303 4.340 0.000 0.000 0.209 502 R C 2.320 178.625 176.300 0.007 0.000 1.078 502 R CA 1.262 57.368 56.100 0.009 0.000 1.028 502 R CB -0.115 30.193 30.300 0.013 0.000 0.939 502 R HN 0.434 nan 8.270 nan 0.000 0.463 503 T N 1.092 115.649 114.554 0.006 0.000 2.777 503 T HA -0.054 4.296 4.350 0.000 0.000 0.266 503 T C 1.800 176.502 174.700 0.003 0.000 1.040 503 T CA 1.278 63.381 62.100 0.005 0.000 1.141 503 T CB -0.230 68.641 68.868 0.005 0.000 0.868 503 T HN 0.393 nan 8.240 nan 0.000 0.444 504 A N 1.602 124.423 122.820 0.002 0.000 1.865 504 A HA -0.083 4.237 4.320 0.000 0.000 0.217 504 A C 2.249 179.833 177.584 0.001 0.000 1.191 504 A CA 1.635 53.672 52.037 0.001 0.000 0.623 504 A CB -0.937 18.062 19.000 -0.002 0.000 0.826 504 A HN 0.434 nan 8.150 nan 0.000 0.444 505 L N -0.022 121.203 121.223 0.002 0.000 2.131 505 L HA -0.142 4.198 4.340 0.000 0.000 0.210 505 L C 2.138 179.010 176.870 0.004 0.000 1.092 505 L CA 2.377 57.219 54.840 0.003 0.000 0.759 505 L CB -0.551 41.511 42.059 0.004 0.000 0.903 505 L HN 0.533 nan 8.230 nan 0.000 0.435 506 E N -0.686 119.516 120.200 0.005 0.000 2.046 506 E HA -0.183 4.167 4.350 0.000 0.000 0.190 506 E C 1.776 178.378 176.600 0.004 0.000 0.982 506 E CA 1.171 57.574 56.400 0.005 0.000 0.800 506 E CB -0.188 29.515 29.700 0.005 0.000 0.756 506 E HN 0.516 nan 8.360 nan 0.000 0.449 507 D N 0.829 121.231 120.400 0.003 0.000 2.123 507 D HA -0.145 4.495 4.640 0.000 0.000 0.196 507 D C 1.868 178.169 176.300 0.002 0.000 0.992 507 D CA 1.310 55.311 54.000 0.002 0.000 0.833 507 D CB -0.241 40.560 40.800 0.002 0.000 0.954 507 D HN 0.143 nan 8.370 nan 0.000 0.455 508 A N 1.169 123.991 122.820 0.002 0.000 1.835 508 A HA -0.075 4.245 4.320 0.000 0.000 0.215 508 A C 2.328 179.914 177.584 0.003 0.000 1.199 508 A CA 2.497 54.535 52.037 0.002 0.000 0.615 508 A CB -1.000 18.000 19.000 0.001 0.000 0.838 508 A HN 0.233 nan 8.150 nan 0.000 0.444 509 A N -0.713 122.109 122.820 0.004 0.000 2.131 509 A HA -0.073 4.247 4.320 0.000 0.000 0.220 509 A C 2.383 179.970 177.584 0.005 0.000 1.158 509 A CA 2.131 54.171 52.037 0.005 0.000 0.665 509 A CB -0.807 18.196 19.000 0.005 0.000 0.795 509 A HN 0.669 nan 8.150 nan 0.000 0.460 510 S N -0.210 115.493 115.700 0.004 0.000 2.355 510 S HA -0.142 4.328 4.470 0.000 0.000 0.222 510 S C 2.002 176.605 174.600 0.005 0.000 1.031 510 S CA 2.113 60.316 58.200 0.004 0.000 0.993 510 S CB -0.699 62.503 63.200 0.003 0.000 0.859 510 S HN 0.914 nan 8.310 nan 0.000 0.453 511 V N 0.290 120.207 119.914 0.004 0.000 2.446 511 V HA 0.313 4.433 4.120 0.000 0.000 0.244 511 V C 2.715 178.813 176.094 0.007 0.000 1.039 511 V CA 1.228 63.531 62.300 0.005 0.000 1.045 511 V CB -1.751 30.074 31.823 0.004 0.000 0.681 511 V HN 0.495 nan 8.190 nan 0.000 0.459 512 A N 1.512 124.336 122.820 0.006 0.000 2.042 512 A HA -0.083 4.237 4.320 0.000 0.000 0.222 512 A C 2.293 179.882 177.584 0.008 0.000 1.167 512 A CA 2.310 54.351 52.037 0.007 0.000 0.649 512 A CB -1.409 17.595 19.000 0.006 0.000 0.809 512 A HN 0.742 nan 8.150 nan 0.000 0.457 513 G N -0.669 108.136 108.800 0.008 0.000 2.396 513 G HA2 -0.002 3.958 3.960 0.000 0.000 0.214 513 G HA3 -0.002 3.958 3.960 0.000 0.000 0.214 513 G C 1.529 176.435 174.900 0.010 0.000 1.166 513 G CA 0.741 45.846 45.100 0.009 0.000 0.793 513 G HN 0.421 nan 8.290 nan 0.000 0.533 514 L N 0.044 121.273 121.223 0.010 0.000 1.994 514 L HA -0.023 4.317 4.340 0.000 0.000 0.208 514 L C 2.942 179.820 176.870 0.014 0.000 1.071 514 L CA 0.727 55.574 54.840 0.011 0.000 0.745 514 L CB -0.548 41.516 42.059 0.009 0.000 0.892 514 L HN 0.170 nan 8.230 nan 0.000 0.431 515 L N -0.204 121.027 121.223 0.014 0.000 1.970 515 L HA -0.283 4.057 4.340 0.000 0.000 0.212 515 L C 2.556 179.437 176.870 0.018 0.000 1.071 515 L CA 1.596 56.446 54.840 0.017 0.000 0.751 515 L CB -0.512 41.556 42.059 0.015 0.000 0.889 515 L HN 0.239 nan 8.230 nan 0.000 0.432 516 I N -0.067 120.512 120.570 0.016 0.000 2.399 516 I HA -0.253 3.917 4.170 0.000 0.000 0.254 516 I C 1.700 177.828 176.117 0.018 0.000 1.146 516 I CA 1.773 63.083 61.300 0.016 0.000 1.412 516 I CB -0.381 37.627 38.000 0.013 0.000 1.076 516 I HN 0.449 nan 8.210 nan 0.000 0.432 517 T N -3.438 111.127 114.554 0.019 0.000 3.258 517 T HA 0.182 4.532 4.350 0.000 0.000 0.263 517 T C 0.387 175.102 174.700 0.026 0.000 0.983 517 T CA -0.359 61.754 62.100 0.021 0.000 0.907 517 T CB -0.248 68.631 68.868 0.018 0.000 1.096 517 T HN -0.094 nan 8.240 nan 0.000 0.556 518 T N 2.138 116.709 114.554 0.029 0.000 2.767 518 T HA 0.343 4.693 4.350 0.000 0.000 0.288 518 T C 0.564 175.291 174.700 0.045 0.000 0.963 518 T CA -0.550 61.570 62.100 0.034 0.000 1.019 518 T CB 1.609 70.495 68.868 0.031 0.000 0.923 518 T HN 0.120 nan 8.240 nan 0.000 0.468 519 E N 1.098 121.334 120.200 0.059 0.000 2.413 519 E HA 0.361 4.711 4.350 0.000 0.000 0.203 519 E C 0.232 176.902 176.600 0.117 0.000 0.957 519 E CA 0.102 56.557 56.400 0.092 0.000 0.950 519 E CB 0.968 30.732 29.700 0.108 0.000 0.957 519 E HN 0.713 nan 8.360 nan 0.000 0.497 520 A N 0.663 123.516 122.820 0.055 0.000 2.574 520 A HA 0.729 5.049 4.320 0.000 0.000 0.297 520 A C -0.976 176.570 177.584 -0.064 0.000 1.062 520 A CA -0.618 51.381 52.037 -0.063 0.000 0.686 520 A CB 1.188 20.132 19.000 -0.094 0.000 1.285 520 A HN 0.010 nan 8.150 nan 0.000 0.403 521 M N 1.730 121.283 119.600 -0.078 0.000 2.464 521 M HA 0.591 5.071 4.480 0.000 0.000 0.308 521 M C -1.185 175.151 176.300 0.060 0.000 1.127 521 M CA -0.185 55.149 55.300 0.057 0.000 0.913 521 M CB 2.190 34.948 32.600 0.264 0.000 1.689 521 M HN 0.525 nan 8.290 nan 0.000 0.445 522 I N 2.066 122.628 120.570 -0.013 0.000 2.439 522 I HA 0.657 4.827 4.170 0.000 0.000 0.283 522 I C -0.518 175.514 176.117 -0.143 0.000 1.023 522 I CA -0.446 60.830 61.300 -0.039 0.000 1.100 522 I CB 1.592 39.564 38.000 -0.046 0.000 1.238 522 I HN 0.799 nan 8.210 nan 0.000 0.445 523 A N 4.807 127.498 122.820 -0.214 0.000 2.354 523 A HA 0.702 5.022 4.320 0.000 0.000 0.321 523 A C -0.534 176.961 177.584 -0.150 0.000 1.125 523 A CA -0.594 51.230 52.037 -0.354 0.000 0.799 523 A CB 1.353 19.813 19.000 -0.900 0.000 1.293 523 A HN 0.649 nan 8.150 nan 0.000 0.452 524 E N 0.879 121.003 120.200 -0.126 0.000 2.390 524 E HA 0.226 4.576 4.350 0.000 0.000 0.261 524 E C -0.252 176.332 176.600 -0.026 0.000 1.076 524 E CA -0.087 56.279 56.400 -0.056 0.000 0.905 524 E CB 0.543 30.213 29.700 -0.050 0.000 0.984 524 E HN 0.377 nan 8.360 nan 0.000 0.427 525 K N 3.539 123.940 120.400 0.001 0.000 2.174 525 K HA 0.265 4.585 4.320 0.000 0.000 0.275 525 K C -1.868 174.740 176.600 0.013 0.000 1.015 525 K CA -1.479 54.821 56.287 0.021 0.000 0.933 525 K CB 0.539 33.055 32.500 0.027 0.000 1.025 525 K HN 0.563 nan 8.250 nan 0.000 0.463 526 P HA 0.000 nan 4.420 nan 0.000 0.216 526 P CA 0.000 63.109 63.100 0.014 0.000 0.800 526 P CB 0.000 31.713 31.700 0.021 0.000 0.726