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 1mqh_1_A DATA FIRST_RESID 3 DATA SEQUENCE NKTVVVTTIL ESPYVMMKKN HEALEGNERY EGYCVDLAAE IAKHCGFKYK DATA SEQUENCE LTIVGDGKYG ARDADTKIWN GMVGELVYGK ADIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLSKQTE IAYGTLDSGS TKEFFRRSKI DATA SEQUENCE AVFDKMWTYM RSAEPSVFVR TTAEGVARVR KSKGKYAYLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGI ATPKGSSLGN AVNLAVLKLN EQGLLDKLKN DATA SEQUENCE KWWYDKGEcG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.523 175.510 0.021 0.000 1.280 3 N CA 0.000 53.065 53.050 0.024 0.000 0.885 3 N CB 0.000 nan 38.487 nan 0.000 1.341 4 K N 0.727 121.136 120.400 0.016 0.000 2.375 4 K HA 0.766 5.087 4.320 0.002 0.000 0.249 4 K C -0.174 176.436 176.600 0.017 0.000 0.942 4 K CA 0.163 56.456 56.287 0.011 0.000 0.806 4 K CB 0.742 nan 32.500 nan 0.000 1.227 4 K HN 0.659 nan 8.250 nan 0.000 0.430 5 T N 1.898 116.466 114.554 0.024 0.000 2.902 5 T HA 0.222 4.573 4.350 0.002 0.000 0.301 5 T C 0.333 175.039 174.700 0.011 0.000 1.012 5 T CA -0.173 61.953 62.100 0.043 0.000 1.151 5 T CB 0.288 69.176 68.868 0.033 0.000 0.946 5 T HN 0.407 nan 8.240 nan 0.000 0.542 6 V N 5.127 125.047 119.914 0.009 0.000 2.488 6 V HA 0.123 4.244 4.120 0.002 0.000 0.277 6 V C 0.476 176.562 176.094 -0.012 0.000 1.046 6 V CA -0.519 61.714 62.300 -0.113 0.000 0.986 6 V CB 1.192 32.736 31.823 -0.465 0.000 0.989 6 V HN 0.657 nan 8.190 nan 0.000 0.475 7 V N 6.700 126.587 119.914 -0.044 0.000 2.408 7 V HA 0.215 4.336 4.120 0.002 0.000 0.267 7 V C 0.148 176.230 176.094 -0.021 0.000 1.047 7 V CA -0.248 62.048 62.300 -0.008 0.000 0.937 7 V CB 1.364 33.175 31.823 -0.020 0.000 0.999 7 V HN 0.610 nan 8.190 nan 0.000 0.472 8 V N 4.554 124.487 119.914 0.031 0.000 2.394 8 V HA 0.369 4.490 4.120 0.002 0.000 0.282 8 V C 0.439 176.517 176.094 -0.025 0.000 1.031 8 V CA -0.192 62.112 62.300 0.006 0.000 0.881 8 V CB 1.759 33.624 31.823 0.070 0.000 0.982 8 V HN 0.904 nan 8.190 nan 0.000 0.451 9 T N 3.756 118.276 114.554 -0.056 0.000 2.829 9 T HA 0.638 4.989 4.350 0.002 0.000 0.282 9 T C -0.285 174.357 174.700 -0.098 0.000 0.990 9 T CA 0.006 62.062 62.100 -0.074 0.000 1.028 9 T CB 1.385 70.211 68.868 -0.069 0.000 0.951 9 T HN 0.919 nan 8.240 nan 0.000 0.460 10 T N 3.481 117.956 114.554 -0.132 0.000 2.681 10 T HA 0.690 5.041 4.350 0.002 0.000 0.296 10 T C -1.694 172.891 174.700 -0.192 0.000 1.157 10 T CA -0.675 61.331 62.100 -0.158 0.000 1.025 10 T CB 1.197 69.969 68.868 -0.160 0.000 1.441 10 T HN 0.684 nan 8.240 nan 0.000 0.504 11 I N 1.367 121.811 120.570 -0.210 0.000 2.730 11 I HA 0.526 4.697 4.170 0.002 0.000 0.298 11 I C -1.036 174.996 176.117 -0.143 0.000 1.089 11 I CA -1.328 59.839 61.300 -0.221 0.000 1.041 11 I CB 1.772 39.533 38.000 -0.399 0.000 1.235 11 I HN 0.580 nan 8.210 nan 0.000 0.423 12 L N 5.933 127.099 121.223 -0.095 0.000 2.462 12 L HA 0.248 4.589 4.340 0.002 0.000 0.283 12 L C -0.642 176.227 176.870 -0.000 0.000 1.166 12 L CA 0.319 55.138 54.840 -0.035 0.000 0.964 12 L CB -0.328 41.733 42.059 0.003 0.000 1.294 12 L HN 0.476 nan 8.230 nan 0.000 0.449 13 E N 1.857 122.071 120.200 0.022 0.000 2.283 13 E HA 0.274 4.625 4.350 0.002 0.000 0.258 13 E C -0.925 175.702 176.600 0.044 0.000 0.893 13 E CA -0.359 56.096 56.400 0.092 0.000 0.798 13 E CB 1.397 31.204 29.700 0.179 0.000 1.242 13 E HN 0.317 nan 8.360 nan 0.000 0.414 14 S N 5.711 121.376 115.700 -0.059 0.000 2.564 14 S HA 0.242 4.713 4.470 0.002 0.000 0.278 14 S C -1.844 172.336 174.600 -0.701 0.000 1.333 14 S CA -0.841 57.188 58.200 -0.284 0.000 1.048 14 S CB 0.939 64.056 63.200 -0.139 0.000 0.900 14 S HN 0.527 nan 8.310 nan 0.000 0.505 15 P HA 0.184 nan 4.420 nan 0.000 0.259 15 P C -0.037 176.775 177.300 -0.814 0.000 1.530 15 P CA -0.038 62.480 63.100 -0.970 0.000 1.022 15 P CB -0.004 31.005 31.700 -1.153 0.000 1.514 16 Y N 0.266 120.345 120.300 -0.368 0.000 2.133 16 Y HA -0.025 4.526 4.550 0.002 0.000 0.287 16 Y C 1.469 177.217 175.900 -0.252 0.000 1.134 16 Y CA 1.125 59.102 58.100 -0.206 0.000 1.133 16 Y CB -0.384 38.020 38.460 -0.093 0.000 0.987 16 Y HN -0.235 nan 8.280 nan 0.000 0.502 17 V N 1.195 121.066 119.914 -0.072 0.000 2.668 17 V HA 0.388 4.509 4.120 0.002 0.000 0.304 17 V C -0.625 175.427 176.094 -0.070 0.000 1.071 17 V CA -0.949 61.291 62.300 -0.100 0.000 0.894 17 V CB 1.810 33.572 31.823 -0.102 0.000 1.008 17 V HN 0.074 nan 8.190 nan 0.000 0.425 18 M N 4.601 124.179 119.600 -0.036 0.000 2.531 18 M HA 0.632 5.113 4.480 0.002 0.000 0.286 18 M C -1.057 175.302 176.300 0.098 0.000 1.232 18 M CA -0.790 54.517 55.300 0.012 0.000 0.877 18 M CB 2.487 35.061 32.600 -0.042 0.000 1.726 18 M HN 0.334 nan 8.290 nan 0.000 0.463 19 M N 2.127 121.768 119.600 0.068 0.000 2.188 19 M HA 0.294 4.775 4.480 0.002 0.000 0.354 19 M C -0.153 176.075 176.300 -0.120 0.000 1.342 19 M CA 0.203 55.501 55.300 -0.004 0.000 1.117 19 M CB -0.145 32.399 32.600 -0.093 0.000 1.670 19 M HN 0.540 nan 8.290 nan 0.000 0.466 20 K N 2.155 122.497 120.400 -0.097 0.000 2.380 20 K HA 0.086 4.407 4.320 0.002 0.000 0.267 20 K C 1.443 177.935 176.600 -0.180 0.000 0.990 20 K CA 0.306 56.553 56.287 -0.068 0.000 0.946 20 K CB 0.420 32.918 32.500 -0.004 0.000 0.937 20 K HN 0.708 nan 8.250 nan 0.000 0.491 21 K N 1.278 121.622 120.400 -0.093 0.000 2.044 21 K HA -0.206 4.114 4.320 0.002 0.000 0.210 21 K C 1.535 178.099 176.600 -0.061 0.000 1.049 21 K CA 2.432 58.661 56.287 -0.097 0.000 0.927 21 K CB -1.582 nan 32.500 nan 0.000 0.713 21 K HN 0.830 nan 8.250 nan 0.000 0.443 22 N N 1.395 120.100 118.700 0.008 0.000 2.714 22 N HA 0.242 4.983 4.740 0.002 0.000 0.298 22 N C 0.973 176.568 175.510 0.142 0.000 1.298 22 N CA 0.413 53.511 53.050 0.079 0.000 1.007 22 N CB -1.138 nan 38.487 nan 0.000 1.318 22 N HN 0.914 nan 8.380 nan 0.000 0.516 23 H N -2.333 116.710 119.070 -0.044 0.000 2.421 23 H HA -0.046 4.510 4.556 0.001 0.000 0.298 23 H C 1.086 176.368 175.328 -0.076 0.000 1.087 23 H CA 0.878 56.875 56.048 -0.085 0.000 1.330 23 H CB 0.308 29.995 29.762 -0.125 0.000 1.388 23 H HN 0.354 nan 8.280 nan 0.000 0.526 24 E N 1.578 121.770 120.200 -0.013 0.000 2.097 24 E HA -0.145 4.206 4.350 0.002 0.000 0.196 24 E C 2.457 179.018 176.600 -0.064 0.000 1.000 24 E CA 1.181 57.492 56.400 -0.147 0.000 0.804 24 E CB -0.333 29.322 29.700 -0.074 0.000 0.740 24 E HN 0.692 nan 8.360 nan 0.000 0.454 25 A N 0.266 123.081 122.820 -0.008 0.000 2.206 25 A HA 0.076 4.397 4.320 0.002 0.000 0.211 25 A C 1.223 178.796 177.584 -0.018 0.000 1.158 25 A CA 0.336 52.367 52.037 -0.010 0.000 0.761 25 A CB -0.058 18.947 19.000 0.007 0.000 0.801 25 A HN 0.064 nan 8.150 nan 0.000 0.473 26 L N -0.782 120.425 121.223 -0.026 0.000 2.298 26 L HA 0.588 4.928 4.340 0.002 0.000 0.268 26 L C 0.008 176.837 176.870 -0.069 0.000 1.010 26 L CA -0.953 53.865 54.840 -0.036 0.000 0.812 26 L CB 1.604 43.648 42.059 -0.024 0.000 1.331 26 L HN 0.495 nan 8.230 nan 0.000 0.450 27 E N -0.623 119.537 120.200 -0.067 0.000 2.433 27 E HA 0.620 4.971 4.350 0.002 0.000 0.278 27 E C -0.162 176.399 176.600 -0.066 0.000 0.976 27 E CA -0.446 55.908 56.400 -0.076 0.000 0.793 27 E CB 1.879 31.547 29.700 -0.055 0.000 1.311 27 E HN 0.720 nan 8.360 nan 0.000 0.460 28 G N 1.979 110.747 108.800 -0.052 0.000 2.564 28 G HA2 -0.372 3.589 3.960 0.002 0.000 0.273 28 G HA3 -0.372 3.589 3.960 0.002 0.000 0.273 28 G C 0.417 175.326 174.900 0.016 0.000 1.242 28 G CA 0.448 45.540 45.100 -0.014 0.000 0.951 28 G HN 0.627 nan 8.290 nan 0.000 0.564 29 N N 0.995 119.720 118.700 0.041 0.000 2.364 29 N HA -0.018 4.723 4.740 0.002 0.000 0.183 29 N C 2.104 177.677 175.510 0.105 0.000 1.022 29 N CA 1.461 54.592 53.050 0.135 0.000 0.883 29 N CB -0.340 38.163 38.487 0.026 0.000 0.965 29 N HN 0.593 nan 8.380 nan 0.000 0.438 30 E N 0.367 120.573 120.200 0.011 0.000 2.409 30 E HA -0.022 4.329 4.350 0.002 0.000 0.198 30 E C 1.817 178.383 176.600 -0.056 0.000 1.024 30 E CA 0.324 56.724 56.400 -0.000 0.000 0.861 30 E CB -0.257 29.437 29.700 -0.010 0.000 0.788 30 E HN 0.511 nan 8.360 nan 0.000 0.521 31 R N -0.923 119.451 120.500 -0.209 0.000 2.235 31 R HA 0.034 4.375 4.340 0.002 0.000 0.213 31 R C 0.031 176.079 176.300 -0.421 0.000 1.059 31 R CA 0.627 56.501 56.100 -0.377 0.000 0.997 31 R CB 0.057 29.954 30.300 -0.673 0.000 0.884 31 R HN 0.354 nan 8.270 nan 0.000 0.462 32 Y N 0.473 120.808 120.300 0.059 0.000 2.528 32 Y HA 0.314 4.865 4.550 0.003 0.000 0.335 32 Y C 0.066 175.982 175.900 0.026 0.000 1.093 32 Y CA -1.479 56.641 58.100 0.033 0.000 1.134 32 Y CB 1.290 39.765 38.460 0.025 0.000 1.253 32 Y HN -0.010 nan 8.280 nan 0.000 0.478 33 E N 0.118 120.408 120.200 0.150 0.000 2.390 33 E HA 0.833 5.184 4.350 0.002 0.000 0.277 33 E C -0.736 175.713 176.600 -0.252 0.000 0.939 33 E CA -1.207 55.226 56.400 0.056 0.000 0.769 33 E CB 2.629 32.432 29.700 0.172 0.000 1.251 33 E HN 0.920 nan 8.360 nan 0.000 0.450 34 G N 0.335 108.733 108.800 -0.670 0.000 2.369 34 G HA2 -0.103 3.858 3.960 0.002 0.000 0.307 34 G HA3 -0.103 3.858 3.960 0.002 0.000 0.307 34 G C -0.663 173.523 174.900 -1.190 0.000 1.327 34 G CA -0.332 43.923 45.100 -1.408 0.000 0.963 34 G HN 0.600 nan 8.290 nan 0.000 0.590 35 Y N -0.071 119.429 120.300 -1.334 0.000 2.128 35 Y HA -0.127 4.424 4.550 0.001 0.000 0.284 35 Y C 2.916 178.734 175.900 -0.138 0.000 1.154 35 Y CA 3.067 60.865 58.100 -0.504 0.000 1.149 35 Y CB -0.380 38.024 38.460 -0.095 0.000 0.976 35 Y HN 0.532 nan 8.280 nan 0.000 0.505 36 C N -0.972 118.426 119.300 0.163 0.000 2.468 36 C HA -0.031 4.430 4.460 0.002 0.000 0.277 36 C C 2.726 177.675 174.990 -0.067 0.000 1.400 36 C CA 0.719 59.774 59.018 0.061 0.000 1.770 36 C CB -1.129 26.675 27.740 0.106 0.000 1.905 36 C HN 0.498 nan 8.230 nan 0.000 0.519 37 V N 1.032 120.900 119.914 -0.077 0.000 2.379 37 V HA -0.150 3.971 4.120 0.002 0.000 0.245 37 V C 2.079 178.177 176.094 0.007 0.000 1.044 37 V CA 2.056 64.350 62.300 -0.010 0.000 1.036 37 V CB -0.578 31.259 31.823 0.023 0.000 0.664 37 V HN 0.427 nan 8.190 nan 0.000 0.453 38 D N -0.007 120.387 120.400 -0.010 0.000 2.117 38 D HA -0.121 4.520 4.640 0.002 0.000 0.198 38 D C 1.943 178.192 176.300 -0.085 0.000 0.982 38 D CA 0.966 54.979 54.000 0.022 0.000 0.828 38 D CB -0.288 40.585 40.800 0.122 0.000 0.967 38 D HN 0.305 nan 8.370 nan 0.000 0.464 39 L N 1.011 122.115 121.223 -0.199 0.000 2.046 39 L HA -0.080 4.261 4.340 0.002 0.000 0.208 39 L C 2.091 178.836 176.870 -0.207 0.000 1.077 39 L CA 1.725 56.412 54.840 -0.256 0.000 0.747 39 L CB -0.851 40.972 42.059 -0.393 0.000 0.896 39 L HN -0.022 nan 8.230 nan 0.000 0.432 40 A N -0.538 122.162 122.820 -0.200 0.000 1.902 40 A HA -0.130 4.191 4.320 0.002 0.000 0.217 40 A C 2.461 179.804 177.584 -0.401 0.000 1.181 40 A CA 1.913 53.772 52.037 -0.296 0.000 0.623 40 A CB -1.175 17.661 19.000 -0.274 0.000 0.818 40 A HN 0.579 nan 8.150 nan 0.000 0.443 41 A N -0.449 122.263 122.820 -0.179 0.000 1.902 41 A HA -0.157 4.163 4.320 0.002 0.000 0.217 41 A C 1.973 179.481 177.584 -0.127 0.000 1.181 41 A CA 1.678 53.679 52.037 -0.060 0.000 0.623 41 A CB -0.431 18.614 19.000 0.076 0.000 0.818 41 A HN 0.488 nan 8.150 nan 0.000 0.443 42 E N -0.095 120.047 120.200 -0.096 0.000 2.077 42 E HA -0.143 4.208 4.350 0.002 0.000 0.193 42 E C 2.070 178.660 176.600 -0.016 0.000 0.989 42 E CA 0.942 57.327 56.400 -0.026 0.000 0.800 42 E CB -0.362 29.352 29.700 0.023 0.000 0.746 42 E HN 0.548 nan 8.360 nan 0.000 0.452 43 I N 1.186 121.684 120.570 -0.119 0.000 2.179 43 I HA -0.213 3.958 4.170 0.002 0.000 0.242 43 I C 2.470 178.372 176.117 -0.358 0.000 1.088 43 I CA 1.084 62.306 61.300 -0.130 0.000 1.357 43 I CB -1.469 36.468 38.000 -0.104 0.000 1.051 43 I HN -0.052 nan 8.210 nan 0.000 0.409 44 A N 1.072 123.493 122.820 -0.665 0.000 1.902 44 A HA -0.244 4.077 4.320 0.002 0.000 0.217 44 A C 2.660 179.823 177.584 -0.702 0.000 1.181 44 A CA 2.797 54.063 52.037 -1.285 0.000 0.623 44 A CB -0.907 17.521 19.000 -0.953 0.000 0.818 44 A HN 0.431 nan 8.150 nan 0.000 0.443 45 K N -0.840 119.325 120.400 -0.392 0.000 2.026 45 K HA -0.191 4.130 4.320 0.002 0.000 0.208 45 K C 1.917 178.313 176.600 -0.339 0.000 1.048 45 K CA 1.767 57.861 56.287 -0.322 0.000 0.929 45 K CB -1.240 31.065 32.500 -0.326 0.000 0.713 45 K HN 0.776 nan 8.250 nan 0.000 0.439 46 H N -1.121 117.846 119.070 -0.171 0.000 2.495 46 H HA 0.043 4.600 4.556 0.002 0.000 0.287 46 H C 1.772 177.042 175.328 -0.096 0.000 1.033 46 H CA 1.290 57.273 56.048 -0.108 0.000 1.307 46 H CB -0.093 29.619 29.762 -0.082 0.000 1.401 46 H HN 0.539 nan 8.280 nan 0.000 0.555 47 C N -0.513 118.743 119.300 -0.073 0.000 2.926 47 C HA 0.306 4.767 4.460 0.002 0.000 0.272 47 C C 1.565 176.558 174.990 0.004 0.000 1.249 47 C CA 0.441 59.461 59.018 0.003 0.000 1.691 47 C CB -0.276 27.534 27.740 0.115 0.000 1.983 47 C HN 0.751 nan 8.230 nan 0.000 0.615 48 G N 2.030 110.754 108.800 -0.125 0.000 2.298 48 G HA2 -0.222 3.739 3.960 0.002 0.000 0.287 48 G HA3 -0.222 3.739 3.960 0.002 0.000 0.287 48 G C -0.366 174.571 174.900 0.061 0.000 1.075 48 G CA 0.570 45.640 45.100 -0.049 0.000 0.960 48 G HN 0.778 nan 8.290 nan 0.000 0.502 49 F N -1.727 118.250 119.950 0.046 0.000 2.588 49 F HA 0.899 5.426 4.527 0.001 0.000 0.314 49 F C -0.375 175.509 175.800 0.139 0.000 1.069 49 F CA -1.962 56.079 58.000 0.068 0.000 0.931 49 F CB 1.261 40.293 39.000 0.053 0.000 1.260 49 F HN 0.220 nan 8.300 nan 0.000 0.465 50 K N 1.968 122.639 120.400 0.452 0.000 2.118 50 K HA 0.736 5.057 4.320 0.002 0.000 0.267 50 K C -1.641 175.258 176.600 0.498 0.000 0.991 50 K CA -0.184 56.304 56.287 0.335 0.000 0.916 50 K CB 0.912 33.495 32.500 0.138 0.000 1.041 50 K HN 0.952 nan 8.250 nan 0.000 0.455 51 Y N -0.896 119.536 120.300 0.221 0.000 2.625 51 Y HA 0.637 5.188 4.550 0.002 0.000 0.338 51 Y C -0.887 175.075 175.900 0.104 0.000 1.123 51 Y CA -1.401 56.809 58.100 0.184 0.000 1.046 51 Y CB 1.481 40.126 38.460 0.309 0.000 1.299 51 Y HN 0.642 nan 8.280 nan 0.000 0.464 52 K N 2.600 123.080 120.400 0.133 0.000 2.463 52 K HA 0.569 4.890 4.320 0.002 0.000 0.255 52 K C -1.847 174.842 176.600 0.148 0.000 0.942 52 K CA -0.594 55.724 56.287 0.052 0.000 0.814 52 K CB 1.279 33.800 32.500 0.034 0.000 1.122 52 K HN 0.899 nan 8.250 nan 0.000 0.425 53 L N 3.887 125.204 121.223 0.156 0.000 2.331 53 L HA 0.329 4.670 4.340 0.002 0.000 0.278 53 L C 0.223 177.108 176.870 0.025 0.000 1.106 53 L CA -0.238 54.664 54.840 0.104 0.000 0.824 53 L CB 1.278 43.390 42.059 0.088 0.000 1.142 53 L HN 0.797 nan 8.230 nan 0.000 0.443 54 T N 0.669 115.191 114.554 -0.053 0.000 2.900 54 T HA 0.579 4.930 4.350 0.002 0.000 0.295 54 T C -0.488 174.135 174.700 -0.128 0.000 1.044 54 T CA -0.859 61.209 62.100 -0.052 0.000 0.995 54 T CB 1.891 70.753 68.868 -0.010 0.000 1.072 54 T HN 0.145 nan 8.240 nan 0.000 0.473 55 I N 2.978 123.484 120.570 -0.107 0.000 2.342 55 I HA 0.246 4.417 4.170 0.002 0.000 0.291 55 I C 1.048 177.123 176.117 -0.070 0.000 1.010 55 I CA -1.115 60.115 61.300 -0.117 0.000 1.308 55 I CB 1.199 39.156 38.000 -0.072 0.000 1.400 55 I HN 0.708 nan 8.210 nan 0.000 0.488 56 V N 7.898 127.759 119.914 -0.089 0.000 2.678 56 V HA -0.065 4.056 4.120 0.002 0.000 0.304 56 V C 1.683 177.756 176.094 -0.036 0.000 1.086 56 V CA 1.135 63.396 62.300 -0.065 0.000 1.246 56 V CB 0.779 32.544 31.823 -0.096 0.000 0.861 56 V HN 1.054 nan 8.190 nan 0.000 0.491 57 G N 5.208 114.000 108.800 -0.013 0.000 2.476 57 G HA2 -0.278 3.683 3.960 0.002 0.000 0.218 57 G HA3 -0.278 3.683 3.960 0.002 0.000 0.218 57 G C 0.891 175.793 174.900 0.004 0.000 1.164 57 G CA 0.978 46.079 45.100 0.001 0.000 0.768 57 G HN 1.042 nan 8.290 nan 0.000 0.560 58 D N -0.548 119.856 120.400 0.008 0.000 2.328 58 D HA 0.236 4.877 4.640 0.002 0.000 0.221 58 D C 1.676 177.981 176.300 0.009 0.000 1.072 58 D CA 0.473 54.482 54.000 0.015 0.000 0.850 58 D CB -0.668 40.150 40.800 0.030 0.000 0.922 58 D HN 0.536 nan 8.370 nan 0.000 0.516 59 G N 0.292 109.083 108.800 -0.016 0.000 2.203 59 G HA2 -0.348 3.613 3.960 0.002 0.000 0.263 59 G HA3 -0.348 3.613 3.960 0.002 0.000 0.263 59 G C 0.124 174.996 174.900 -0.046 0.000 1.012 59 G CA 0.670 45.748 45.100 -0.037 0.000 0.749 59 G HN 0.507 nan 8.290 nan 0.000 0.512 60 K N -1.850 118.531 120.400 -0.033 0.000 2.238 60 K HA 0.618 4.939 4.320 0.002 0.000 0.239 60 K C 0.657 177.226 176.600 -0.052 0.000 0.987 60 K CA -1.061 55.239 56.287 0.021 0.000 0.857 60 K CB 1.051 33.608 32.500 0.093 0.000 1.154 60 K HN -0.006 nan 8.250 nan 0.000 0.439 61 Y N 0.272 120.606 120.300 0.057 0.000 2.201 61 Y HA 0.109 4.660 4.550 0.002 0.000 0.292 61 Y C 1.080 177.035 175.900 0.092 0.000 1.119 61 Y CA 1.015 59.148 58.100 0.055 0.000 1.127 61 Y CB 0.547 39.037 38.460 0.050 0.000 1.019 61 Y HN 0.775 nan 8.280 nan 0.000 0.514 62 G N -0.625 108.353 108.800 0.297 0.000 2.163 62 G HA2 0.487 4.448 3.960 0.002 0.000 0.191 62 G HA3 0.487 4.448 3.960 0.002 0.000 0.191 62 G C -1.669 173.456 174.900 0.376 0.000 1.517 62 G CA -0.427 44.862 45.100 0.315 0.000 1.024 62 G HN 0.416 nan 8.290 nan 0.000 0.664 63 A N 2.292 125.306 122.820 0.323 0.000 2.556 63 A HA 0.954 5.275 4.320 0.002 0.000 0.294 63 A C -0.309 177.169 177.584 -0.178 0.000 1.091 63 A CA -0.857 51.256 52.037 0.127 0.000 0.704 63 A CB 1.854 20.884 19.000 0.051 0.000 1.300 63 A HN 1.174 nan 8.150 nan 0.000 0.406 64 R N 1.463 121.581 120.500 -0.638 0.000 2.295 64 R HA 0.275 4.616 4.340 0.002 0.000 0.324 64 R C -1.046 174.986 176.300 -0.446 0.000 0.968 64 R CA -0.474 55.055 56.100 -0.951 0.000 0.837 64 R CB 0.827 30.147 30.300 -1.633 0.000 1.133 64 R HN 0.823 nan 8.270 nan 0.000 0.450 65 D N 3.727 123.947 120.400 -0.299 0.000 2.401 65 D HA -0.004 4.637 4.640 0.002 0.000 0.254 65 D C 0.717 176.919 176.300 -0.165 0.000 1.192 65 D CA 0.264 54.163 54.000 -0.168 0.000 0.885 65 D CB 1.485 42.224 40.800 -0.102 0.000 1.147 65 D HN 0.733 nan 8.370 nan 0.000 0.478 66 A N 4.498 127.243 122.820 -0.126 0.000 2.070 66 A HA -0.175 4.146 4.320 0.002 0.000 0.220 66 A C 1.542 179.084 177.584 -0.070 0.000 1.159 66 A CA 1.221 53.199 52.037 -0.099 0.000 0.656 66 A CB 0.092 19.050 19.000 -0.071 0.000 0.800 66 A HN 0.630 nan 8.150 nan 0.000 0.453 67 D N -1.071 119.293 120.400 -0.060 0.000 2.414 67 D HA -0.060 4.580 4.640 0.002 0.000 0.237 67 D C 2.219 178.496 176.300 -0.039 0.000 0.975 67 D CA 1.979 55.954 54.000 -0.041 0.000 0.917 67 D CB -0.726 40.055 40.800 -0.031 0.000 1.061 67 D HN 0.564 nan 8.370 nan 0.000 0.480 68 T N -1.764 112.764 114.554 -0.044 0.000 3.067 68 T HA 0.113 4.464 4.350 0.002 0.000 0.261 68 T C 1.496 176.176 174.700 -0.033 0.000 1.110 68 T CA 1.964 64.044 62.100 -0.034 0.000 1.113 68 T CB -0.124 68.725 68.868 -0.033 0.000 0.917 68 T HN 0.295 nan 8.240 nan 0.000 0.499 69 K N 0.221 120.578 120.400 -0.071 0.000 3.407 69 K HA -0.143 4.178 4.320 0.002 0.000 0.312 69 K C 0.287 176.844 176.600 -0.071 0.000 1.302 69 K CA 1.427 57.660 56.287 -0.091 0.000 0.931 69 K CB -2.914 nan 32.500 nan 0.000 1.257 69 K HN 0.783 nan 8.250 nan 0.000 0.454 70 I N -0.301 120.245 120.570 -0.040 0.000 2.428 70 I HA 0.479 4.650 4.170 0.002 0.000 0.289 70 I C 0.738 176.888 176.117 0.055 0.000 1.019 70 I CA -0.918 60.443 61.300 0.101 0.000 1.351 70 I CB 1.042 39.072 38.000 0.050 0.000 1.412 70 I HN 0.346 nan 8.210 nan 0.000 0.513 71 W N 5.991 127.464 121.300 0.288 0.000 2.351 71 W HA 0.224 4.885 4.660 0.001 0.000 0.311 71 W C 0.398 177.042 176.519 0.209 0.000 1.168 71 W CA -0.189 57.263 57.345 0.179 0.000 1.200 71 W CB 0.703 30.193 29.460 0.050 0.000 1.221 71 W HN 0.515 nan 8.180 nan 0.000 0.519 72 N N 1.678 120.583 118.700 0.342 0.000 2.725 72 N HA 0.786 5.527 4.740 0.002 0.000 0.312 72 N C 0.617 176.260 175.510 0.220 0.000 1.295 72 N CA 0.073 53.263 53.050 0.233 0.000 0.914 72 N CB -0.041 38.528 38.487 0.136 0.000 1.177 72 N HN 0.682 nan 8.380 nan 0.000 0.601 73 G N -0.749 108.134 108.800 0.139 0.000 2.601 73 G HA2 -0.315 3.646 3.960 0.002 0.000 0.261 73 G HA3 -0.315 3.646 3.960 0.002 0.000 0.261 73 G C 0.655 175.591 174.900 0.060 0.000 1.289 73 G CA 0.559 45.713 45.100 0.089 0.000 0.920 73 G HN 0.675 nan 8.290 nan 0.000 0.571 74 M N -0.620 118.985 119.600 0.008 0.000 2.159 74 M HA -0.094 4.387 4.480 0.002 0.000 0.263 74 M C 2.784 179.064 176.300 -0.034 0.000 1.063 74 M CA 1.960 57.242 55.300 -0.030 0.000 1.110 74 M CB -0.525 32.035 32.600 -0.067 0.000 1.374 74 M HN 0.374 nan 8.290 nan 0.000 0.411 75 V N 0.279 120.192 119.914 -0.003 0.000 2.295 75 V HA -0.204 3.917 4.120 0.002 0.000 0.246 75 V C 2.593 178.606 176.094 -0.136 0.000 1.049 75 V CA 2.218 64.450 62.300 -0.113 0.000 1.024 75 V CB -1.673 30.105 31.823 -0.076 0.000 0.648 75 V HN 0.626 nan 8.190 nan 0.000 0.447 76 G N -0.508 108.333 108.800 0.068 0.000 2.440 76 G HA2 -0.236 3.725 3.960 0.002 0.000 0.218 76 G HA3 -0.236 3.725 3.960 0.002 0.000 0.218 76 G C 1.444 176.405 174.900 0.101 0.000 1.154 76 G CA 0.845 46.041 45.100 0.159 0.000 0.767 76 G HN 0.580 nan 8.290 nan 0.000 0.552 77 E N 0.026 120.268 120.200 0.068 0.000 2.153 77 E HA -0.050 4.301 4.350 0.002 0.000 0.194 77 E C 2.540 179.120 176.600 -0.034 0.000 0.988 77 E CA 0.476 56.904 56.400 0.047 0.000 0.811 77 E CB -0.137 29.570 29.700 0.012 0.000 0.746 77 E HN 0.431 nan 8.360 nan 0.000 0.466 78 L N 0.253 121.403 121.223 -0.121 0.000 2.068 78 L HA -0.119 4.222 4.340 0.002 0.000 0.204 78 L C 2.512 179.237 176.870 -0.243 0.000 1.076 78 L CA 0.525 55.256 54.840 -0.180 0.000 0.753 78 L CB -0.425 41.493 42.059 -0.235 0.000 0.910 78 L HN 0.004 nan 8.230 nan 0.000 0.439 79 V N -0.749 118.935 119.914 -0.384 0.000 2.392 79 V HA -0.306 3.815 4.120 0.002 0.000 0.249 79 V C 1.886 177.664 176.094 -0.527 0.000 1.059 79 V CA 1.855 63.816 62.300 -0.564 0.000 1.051 79 V CB -0.633 30.662 31.823 -0.881 0.000 0.658 79 V HN 0.374 nan 8.190 nan 0.000 0.455 80 Y N 0.047 120.323 120.300 -0.040 0.000 2.466 80 Y HA 0.450 5.001 4.550 0.001 0.000 0.272 80 Y C 1.853 177.736 175.900 -0.028 0.000 1.169 80 Y CA 0.029 58.120 58.100 -0.016 0.000 1.285 80 Y CB -0.283 38.184 38.460 0.011 0.000 1.078 80 Y HN 0.304 nan 8.280 nan 0.000 0.523 81 G N 0.170 108.982 108.800 0.021 0.000 2.143 81 G HA2 -0.302 3.659 3.960 0.002 0.000 0.248 81 G HA3 -0.302 3.659 3.960 0.002 0.000 0.248 81 G C 1.299 176.206 174.900 0.012 0.000 0.991 81 G CA 0.449 45.548 45.100 -0.000 0.000 0.689 81 G HN 0.239 nan 8.290 nan 0.000 0.522 82 K N -0.315 120.104 120.400 0.032 0.000 2.365 82 K HA 0.482 4.803 4.320 0.002 0.000 0.197 82 K C 1.173 177.770 176.600 -0.006 0.000 1.042 82 K CA 1.242 57.543 56.287 0.023 0.000 0.987 82 K CB 0.294 32.822 32.500 0.047 0.000 0.779 82 K HN 1.170 nan 8.250 nan 0.000 0.484 83 A N 0.590 123.392 122.820 -0.029 0.000 2.539 83 A HA 0.429 4.750 4.320 0.002 0.000 0.296 83 A C -0.526 177.011 177.584 -0.079 0.000 1.073 83 A CA -0.671 51.336 52.037 -0.050 0.000 0.700 83 A CB 1.202 20.170 19.000 -0.053 0.000 1.296 83 A HN -0.062 nan 8.150 nan 0.000 0.405 84 D N 0.024 120.366 120.400 -0.097 0.000 2.366 84 D HA 0.213 4.854 4.640 0.002 0.000 0.205 84 D C 0.082 176.289 176.300 -0.155 0.000 1.022 84 D CA 1.087 55.008 54.000 -0.132 0.000 0.868 84 D CB 0.857 41.560 40.800 -0.161 0.000 0.953 84 D HN 0.485 nan 8.370 nan 0.000 0.514 85 I N -0.269 120.218 120.570 -0.138 0.000 2.828 85 I HA 0.426 4.597 4.170 0.002 0.000 0.295 85 I C -2.086 173.971 176.117 -0.100 0.000 1.459 85 I CA -0.800 60.422 61.300 -0.131 0.000 1.015 85 I CB 2.094 40.008 38.000 -0.144 0.000 1.345 85 I HN -0.202 nan 8.210 nan 0.000 0.449 86 A N 7.837 130.603 122.820 -0.091 0.000 2.318 86 A HA 0.808 5.129 4.320 0.002 0.000 0.317 86 A C -1.068 176.503 177.584 -0.022 0.000 1.159 86 A CA -0.420 51.578 52.037 -0.066 0.000 0.799 86 A CB 0.736 19.691 19.000 -0.074 0.000 1.194 86 A HN 0.568 nan 8.150 nan 0.000 0.479 87 I N 2.563 123.112 120.570 -0.035 0.000 2.495 87 I HA 0.595 4.766 4.170 0.002 0.000 0.277 87 I C 0.203 176.298 176.117 -0.037 0.000 1.045 87 I CA 0.106 61.386 61.300 -0.035 0.000 1.135 87 I CB 1.193 39.139 38.000 -0.091 0.000 1.241 87 I HN 0.819 nan 8.210 nan 0.000 0.469 88 A N 7.469 130.305 122.820 0.026 0.000 2.511 88 A HA 0.712 5.032 4.320 0.002 0.000 0.293 88 A C -2.813 174.711 177.584 -0.101 0.000 1.098 88 A CA -0.885 51.120 52.037 -0.054 0.000 0.643 88 A CB 1.233 20.160 19.000 -0.120 0.000 1.302 88 A HN 0.319 nan 8.150 nan 0.000 0.446 89 P HA 0.288 nan 4.420 nan 0.000 0.230 89 P C -0.878 175.885 177.300 -0.895 0.000 1.791 89 P CA 0.217 62.494 63.100 -1.372 0.000 1.020 89 P CB -0.390 30.248 31.700 -1.769 0.000 1.977 90 L N 2.348 123.379 121.223 -0.320 0.000 2.257 90 L HA 0.347 4.688 4.340 0.002 0.000 0.290 90 L C 0.067 176.997 176.870 0.101 0.000 1.044 90 L CA 0.032 54.911 54.840 0.066 0.000 0.810 90 L CB 0.920 43.133 42.059 0.257 0.000 1.193 90 L HN -0.039 nan 8.230 nan 0.000 0.425 91 T N 6.276 120.884 114.554 0.090 0.000 2.901 91 T HA 0.314 4.665 4.350 0.002 0.000 0.301 91 T C 0.541 175.055 174.700 -0.311 0.000 1.012 91 T CA 0.084 62.182 62.100 -0.004 0.000 1.135 91 T CB 0.091 68.944 68.868 -0.026 0.000 0.936 91 T HN 0.415 nan 8.240 nan 0.000 0.539 92 I N 4.439 124.668 120.570 -0.568 0.000 2.421 92 I HA 0.206 4.377 4.170 0.002 0.000 0.291 92 I C 1.082 176.923 176.117 -0.461 0.000 1.089 92 I CA -0.112 60.592 61.300 -0.993 0.000 1.354 92 I CB 0.109 37.639 38.000 -0.784 0.000 1.413 92 I HN 0.717 nan 8.210 nan 0.000 0.513 93 T N 2.778 117.150 114.554 -0.303 0.000 2.906 93 T HA 0.329 4.680 4.350 0.002 0.000 0.295 93 T C 0.532 175.232 174.700 -0.001 0.000 1.075 93 T CA -0.897 61.148 62.100 -0.092 0.000 1.005 93 T CB 1.971 70.835 68.868 -0.008 0.000 1.136 93 T HN 0.369 nan 8.240 nan 0.000 0.498 94 L N 2.744 123.973 121.223 0.010 0.000 1.989 94 L HA -0.055 4.286 4.340 0.002 0.000 0.211 94 L C 2.692 179.614 176.870 0.086 0.000 1.071 94 L CA 2.722 57.584 54.840 0.038 0.000 0.749 94 L CB -1.069 41.002 42.059 0.021 0.000 0.890 94 L HN 0.799 nan 8.230 nan 0.000 0.431 95 V N -2.174 117.809 119.914 0.116 0.000 2.469 95 V HA -0.247 3.874 4.120 0.002 0.000 0.251 95 V C 2.571 178.812 176.094 0.246 0.000 1.064 95 V CA 2.042 64.461 62.300 0.198 0.000 1.066 95 V CB -1.071 30.889 31.823 0.228 0.000 0.667 95 V HN 0.517 nan 8.190 nan 0.000 0.461 96 R N 0.238 120.862 120.500 0.208 0.000 2.093 96 R HA -0.042 4.299 4.340 0.002 0.000 0.224 96 R C 2.396 178.743 176.300 0.078 0.000 1.101 96 R CA 1.355 57.520 56.100 0.107 0.000 0.979 96 R CB -0.346 30.138 30.300 0.306 0.000 0.877 96 R HN 0.586 nan 8.270 nan 0.000 0.441 97 E N 1.360 121.683 120.200 0.205 0.000 2.265 97 E HA -0.185 4.166 4.350 0.002 0.000 0.196 97 E C 1.187 177.811 176.600 0.039 0.000 0.996 97 E CA 1.285 57.791 56.400 0.176 0.000 0.832 97 E CB 0.109 29.907 29.700 0.165 0.000 0.756 97 E HN 0.322 nan 8.360 nan 0.000 0.491 98 E N -0.947 119.271 120.200 0.030 0.000 2.274 98 E HA -0.092 4.259 4.350 0.002 0.000 0.194 98 E C 1.737 178.306 176.600 -0.052 0.000 0.996 98 E CA 1.146 57.554 56.400 0.013 0.000 0.840 98 E CB 0.343 30.083 29.700 0.066 0.000 0.772 98 E HN 0.376 nan 8.360 nan 0.000 0.491 99 V N -1.680 118.136 119.914 -0.163 0.000 3.572 99 V HA 0.269 4.390 4.120 0.002 0.000 0.260 99 V C 0.736 176.617 176.094 -0.354 0.000 1.324 99 V CA -0.277 61.846 62.300 -0.295 0.000 1.068 99 V CB -0.201 31.288 31.823 -0.556 0.000 0.837 99 V HN 0.102 nan 8.190 nan 0.000 0.450 100 I N -2.567 117.791 120.570 -0.354 0.000 3.145 100 I HA 0.737 4.908 4.170 0.002 0.000 0.313 100 I C -1.528 174.398 176.117 -0.319 0.000 1.122 100 I CA -0.859 60.212 61.300 -0.381 0.000 0.987 100 I CB 2.132 39.814 38.000 -0.530 0.000 1.236 100 I HN -0.185 nan 8.210 nan 0.000 0.453 101 D N 1.687 121.895 120.400 -0.320 0.000 2.163 101 D HA 0.551 5.192 4.640 0.002 0.000 0.248 101 D C -1.333 174.788 176.300 -0.298 0.000 1.035 101 D CA 0.206 54.085 54.000 -0.202 0.000 0.872 101 D CB 2.061 42.790 40.800 -0.117 0.000 1.183 101 D HN 0.271 nan 8.370 nan 0.000 0.445 102 F N 0.528 120.460 119.950 -0.030 0.000 2.508 102 F HA 0.240 4.767 4.527 0.001 0.000 0.325 102 F C 1.071 176.879 175.800 0.012 0.000 1.090 102 F CA -0.774 57.223 58.000 -0.005 0.000 0.945 102 F CB 1.586 40.581 39.000 -0.008 0.000 1.156 102 F HN 0.138 nan 8.300 nan 0.000 0.463 103 S N 2.402 118.261 115.700 0.265 0.000 2.634 103 S HA 0.419 4.890 4.470 0.002 0.000 0.261 103 S C -0.049 174.648 174.600 0.162 0.000 1.271 103 S CA -1.018 57.288 58.200 0.176 0.000 0.985 103 S CB 0.654 63.963 63.200 0.181 0.000 0.968 103 S HN 0.387 nan 8.310 nan 0.000 0.568 104 K N 1.857 122.322 120.400 0.107 0.000 2.336 104 K HA 0.264 4.585 4.320 0.002 0.000 0.262 104 K C -2.275 174.370 176.600 0.076 0.000 0.992 104 K CA -1.776 54.549 56.287 0.064 0.000 0.927 104 K CB -0.439 32.087 32.500 0.045 0.000 0.956 104 K HN 0.557 nan 8.250 nan 0.000 0.495 105 P HA -0.031 nan 4.420 nan 0.000 0.266 105 P C 0.092 177.412 177.300 0.032 0.000 1.195 105 P CA 0.158 63.217 63.100 -0.069 0.000 0.768 105 P CB 0.155 31.756 31.700 -0.164 0.000 0.838 106 F N 0.940 120.942 119.950 0.088 0.000 2.721 106 F HA 0.507 5.035 4.527 0.002 0.000 0.301 106 F C 0.554 176.431 175.800 0.128 0.000 1.096 106 F CA -0.502 57.570 58.000 0.119 0.000 1.308 106 F CB 0.174 39.279 39.000 0.175 0.000 1.086 106 F HN 0.129 nan 8.300 nan 0.000 0.587 107 M N 0.748 120.211 119.600 -0.227 0.000 2.365 107 M HA 0.508 4.989 4.480 0.002 0.000 0.287 107 M C -1.672 174.413 176.300 -0.358 0.000 1.154 107 M CA -0.307 54.880 55.300 -0.190 0.000 0.941 107 M CB 2.067 34.593 32.600 -0.124 0.000 1.704 107 M HN -0.110 nan 8.290 nan 0.000 0.479 108 S N 5.469 121.007 115.700 -0.270 0.000 2.475 108 S HA 0.886 5.357 4.470 0.002 0.000 0.298 108 S C -0.904 173.502 174.600 -0.324 0.000 1.119 108 S CA -0.796 57.232 58.200 -0.287 0.000 1.085 108 S CB 1.416 64.507 63.200 -0.181 0.000 1.028 108 S HN 0.599 nan 8.310 nan 0.000 0.489 109 L N -0.311 120.691 121.223 -0.368 0.000 2.828 109 L HA 1.048 5.389 4.340 0.002 0.000 0.264 109 L C -0.407 176.288 176.870 -0.291 0.000 1.106 109 L CA -0.796 53.848 54.840 -0.328 0.000 0.955 109 L CB 0.875 42.672 42.059 -0.437 0.000 1.558 109 L HN 0.786 nan 8.230 nan 0.000 0.386 110 G N -0.264 108.385 108.800 -0.252 0.000 2.646 110 G HA2 0.576 4.537 3.960 0.002 0.000 0.291 110 G HA3 0.576 4.537 3.960 0.002 0.000 0.291 110 G C -1.352 173.389 174.900 -0.265 0.000 1.445 110 G CA -0.812 44.124 45.100 -0.273 0.000 0.814 110 G HN 0.644 nan 8.290 nan 0.000 0.495 111 I N 1.547 121.893 120.570 -0.374 0.000 2.648 111 I HA 0.341 4.512 4.170 0.002 0.000 0.284 111 I C 0.919 176.901 176.117 -0.226 0.000 1.153 111 I CA 0.360 61.456 61.300 -0.340 0.000 1.426 111 I CB 1.126 38.781 38.000 -0.575 0.000 1.381 111 I HN 0.620 nan 8.210 nan 0.000 0.571 112 S N 6.100 121.721 115.700 -0.131 0.000 2.685 112 S HA 0.700 5.171 4.470 0.002 0.000 0.282 112 S C -0.783 173.792 174.600 -0.042 0.000 1.159 112 S CA -0.985 57.173 58.200 -0.069 0.000 0.833 112 S CB 1.752 64.931 63.200 -0.034 0.000 1.151 112 S HN 0.401 nan 8.310 nan 0.000 0.485 113 I N 1.559 122.119 120.570 -0.016 0.000 2.354 113 I HA 0.405 4.576 4.170 0.002 0.000 0.292 113 I C -0.314 175.817 176.117 0.024 0.000 0.989 113 I CA -0.486 60.808 61.300 -0.010 0.000 1.188 113 I CB 1.672 39.660 38.000 -0.019 0.000 1.342 113 I HN 0.633 nan 8.210 nan 0.000 0.457 114 M N 8.629 128.261 119.600 0.054 0.000 2.227 114 M HA 0.618 5.099 4.480 0.002 0.000 0.335 114 M C -1.137 175.220 176.300 0.095 0.000 1.053 114 M CA -0.523 54.841 55.300 0.106 0.000 0.973 114 M CB 1.315 34.035 32.600 0.200 0.000 1.623 114 M HN 0.616 nan 8.290 nan 0.000 0.434 115 I N 1.014 121.628 120.570 0.074 0.000 2.892 115 I HA 0.595 4.766 4.170 0.002 0.000 0.306 115 I C -1.050 175.109 176.117 0.071 0.000 1.078 115 I CA -1.114 60.224 61.300 0.062 0.000 1.032 115 I CB 1.959 39.979 38.000 0.034 0.000 1.229 115 I HN 0.696 nan 8.210 nan 0.000 0.435 116 K N 3.103 123.545 120.400 0.071 0.000 2.218 116 K HA 0.278 4.599 4.320 0.002 0.000 0.276 116 K C -0.374 176.253 176.600 0.046 0.000 1.022 116 K CA -0.493 55.832 56.287 0.063 0.000 0.946 116 K CB 0.815 33.354 32.500 0.066 0.000 1.000 116 K HN 0.598 nan 8.250 nan 0.000 0.468 117 K N 1.712 122.135 120.400 0.039 0.000 2.530 117 K HA -0.087 4.234 4.320 0.002 0.000 0.280 117 K C 0.781 177.396 176.600 0.026 0.000 1.004 117 K CA 1.274 57.580 56.287 0.030 0.000 1.071 117 K CB 0.193 32.709 32.500 0.026 0.000 0.876 117 K HN 0.986 nan 8.250 nan 0.000 0.487 118 G N 2.197 111.010 108.800 0.022 0.000 2.232 118 G HA2 -0.246 3.715 3.960 0.002 0.000 0.226 118 G HA3 -0.246 3.715 3.960 0.002 0.000 0.226 118 G C 0.227 175.137 174.900 0.017 0.000 0.996 118 G CA -0.026 45.085 45.100 0.018 0.000 0.626 118 G HN 0.581 nan 8.290 nan 0.000 0.509 119 T N 4.190 118.757 114.554 0.021 0.000 2.867 119 T HA 0.434 4.785 4.350 0.002 0.000 0.297 119 T C -1.511 173.194 174.700 0.009 0.000 0.989 119 T CA 0.346 62.457 62.100 0.018 0.000 1.159 119 T CB 1.521 70.403 68.868 0.023 0.000 0.928 119 T HN 0.250 nan 8.240 nan 0.000 0.538 120 P HA 0.281 nan 4.420 nan 0.000 0.226 120 P C -0.905 176.388 177.300 -0.012 0.000 1.783 120 P CA -0.047 63.051 63.100 -0.002 0.000 0.980 120 P CB -0.242 31.457 31.700 -0.002 0.000 1.967 121 I N 0.998 121.559 120.570 -0.014 0.000 2.607 121 I HA 0.272 4.443 4.170 0.002 0.000 0.290 121 I C 0.936 177.041 176.117 -0.021 0.000 1.129 121 I CA -0.643 60.640 61.300 -0.028 0.000 1.042 121 I CB 1.884 39.856 38.000 -0.045 0.000 1.242 121 I HN 0.092 nan 8.210 nan 0.000 0.421 122 E N 3.407 123.594 120.200 -0.022 0.000 2.606 122 E HA 0.403 4.754 4.350 0.002 0.000 0.224 122 E C 0.362 176.956 176.600 -0.010 0.000 0.930 122 E CA 0.612 57.005 56.400 -0.012 0.000 1.125 122 E CB 0.824 nan 29.700 nan 0.000 1.123 122 E HN 0.724 nan 8.360 nan 0.000 0.522 123 S N -3.032 112.656 115.700 -0.019 0.000 2.643 123 S HA 0.699 5.170 4.470 0.002 0.000 0.270 123 S C 1.336 175.926 174.600 -0.016 0.000 1.166 123 S CA 0.084 58.282 58.200 -0.003 0.000 0.815 123 S CB 1.037 64.242 63.200 0.008 0.000 1.139 123 S HN 0.874 nan 8.310 nan 0.000 0.472 124 A N 0.562 123.407 122.820 0.042 0.000 1.930 124 A HA -0.003 4.318 4.320 0.002 0.000 0.217 124 A C 1.958 179.552 177.584 0.016 0.000 1.175 124 A CA 2.163 54.242 52.037 0.069 0.000 0.627 124 A CB -1.297 17.896 19.000 0.321 0.000 0.815 124 A HN 0.995 nan 8.150 nan 0.000 0.443 125 E N 0.861 121.073 120.200 0.020 0.000 2.058 125 E HA -0.229 4.122 4.350 0.002 0.000 0.194 125 E C 1.376 177.953 176.600 -0.039 0.000 0.997 125 E CA 1.942 58.335 56.400 -0.012 0.000 0.801 125 E CB -0.352 29.339 29.700 -0.015 0.000 0.746 125 E HN 0.522 nan 8.360 nan 0.000 0.450 126 D N 0.032 120.403 120.400 -0.048 0.000 2.116 126 D HA -0.180 4.461 4.640 0.002 0.000 0.193 126 D C 2.102 178.339 176.300 -0.105 0.000 0.998 126 D CA 1.288 55.251 54.000 -0.062 0.000 0.836 126 D CB -0.373 40.394 40.800 -0.056 0.000 0.951 126 D HN 0.256 nan 8.370 nan 0.000 0.449 127 L N 0.852 121.962 121.223 -0.188 0.000 2.012 127 L HA -0.199 4.142 4.340 0.002 0.000 0.210 127 L C 2.574 179.285 176.870 -0.264 0.000 1.073 127 L CA 1.570 56.188 54.840 -0.370 0.000 0.748 127 L CB -0.622 40.962 42.059 -0.792 0.000 0.891 127 L HN 0.099 nan 8.230 nan 0.000 0.431 128 S N -0.521 115.085 115.700 -0.156 0.000 2.419 128 S HA -0.183 4.288 4.470 0.002 0.000 0.233 128 S C 1.750 176.351 174.600 0.002 0.000 1.016 128 S CA 0.919 59.121 58.200 0.004 0.000 0.974 128 S CB -0.284 62.949 63.200 0.055 0.000 0.786 128 S HN 0.403 nan 8.310 nan 0.000 0.492 129 K N 0.822 121.205 120.400 -0.028 0.000 2.404 129 K HA 0.137 4.458 4.320 0.002 0.000 0.194 129 K C 0.367 176.948 176.600 -0.031 0.000 1.023 129 K CA 0.091 56.365 56.287 -0.022 0.000 1.094 129 K CB 0.183 32.670 32.500 -0.022 0.000 0.841 129 K HN 0.709 nan 8.250 nan 0.000 0.523 130 Q N -1.482 118.290 119.800 -0.046 0.000 2.528 130 Q HA 0.281 4.622 4.340 0.002 0.000 0.289 130 Q C 0.319 176.265 176.000 -0.090 0.000 1.091 130 Q CA -0.832 54.940 55.803 -0.051 0.000 0.797 130 Q CB 1.249 29.962 28.738 -0.041 0.000 1.466 130 Q HN -0.031 nan 8.270 nan 0.000 0.436 131 T N -5.893 108.608 114.554 -0.088 0.000 2.969 131 T HA 0.264 4.615 4.350 0.002 0.000 0.258 131 T C 1.491 176.148 174.700 -0.072 0.000 0.962 131 T CA 0.512 62.529 62.100 -0.138 0.000 0.903 131 T CB -0.271 68.537 68.868 -0.099 0.000 1.177 131 T HN 0.618 nan 8.240 nan 0.000 0.511 132 E N 1.992 122.172 120.200 -0.032 0.000 2.085 132 E HA 0.143 4.494 4.350 0.002 0.000 0.194 132 E C 0.941 177.551 176.600 0.017 0.000 0.994 132 E CA 1.003 57.401 56.400 -0.003 0.000 0.801 132 E CB -0.748 28.952 29.700 0.001 0.000 0.743 132 E HN 0.820 nan 8.360 nan 0.000 0.453 133 I N 0.855 121.437 120.570 0.019 0.000 2.304 133 I HA 0.522 4.693 4.170 0.002 0.000 0.291 133 I C 0.458 176.634 176.117 0.099 0.000 1.018 133 I CA -0.879 60.457 61.300 0.059 0.000 1.260 133 I CB 1.537 39.564 38.000 0.045 0.000 1.390 133 I HN 0.349 nan 8.210 nan 0.000 0.475 134 A N 7.094 129.991 122.820 0.129 0.000 2.332 134 A HA 0.680 5.001 4.320 0.002 0.000 0.258 134 A C -0.890 176.754 177.584 0.099 0.000 1.087 134 A CA 0.026 52.153 52.037 0.150 0.000 0.802 134 A CB 0.416 19.568 19.000 0.253 0.000 1.042 134 A HN 0.715 nan 8.150 nan 0.000 0.489 135 Y N -2.283 118.016 120.300 -0.003 0.000 2.558 135 Y HA 0.723 5.273 4.550 0.001 0.000 0.333 135 Y C -0.055 175.749 175.900 -0.160 0.000 1.125 135 Y CA -0.516 57.403 58.100 -0.302 0.000 1.039 135 Y CB 0.669 39.008 38.460 -0.202 0.000 1.331 135 Y HN 1.126 nan 8.280 nan 0.000 0.456 136 G N 0.163 108.922 108.800 -0.069 0.000 2.706 136 G HA2 0.674 4.635 3.960 0.002 0.000 0.307 136 G HA3 0.674 4.635 3.960 0.002 0.000 0.307 136 G C -1.225 173.782 174.900 0.177 0.000 1.307 136 G CA -0.390 44.681 45.100 -0.049 0.000 0.790 136 G HN 1.229 nan 8.290 nan 0.000 0.503 137 T N -2.724 112.026 114.554 0.325 0.000 2.716 137 T HA 0.652 5.003 4.350 0.002 0.000 0.286 137 T C -0.759 174.303 174.700 0.603 0.000 1.052 137 T CA -0.652 61.677 62.100 0.382 0.000 1.024 137 T CB 1.414 70.517 68.868 0.390 0.000 1.349 137 T HN 0.885 nan 8.240 nan 0.000 0.525 138 L N 1.702 123.193 121.223 0.448 0.000 2.456 138 L HA 0.298 4.639 4.340 0.002 0.000 0.272 138 L C 1.269 178.346 176.870 0.346 0.000 1.189 138 L CA 0.391 55.475 54.840 0.406 0.000 0.846 138 L CB 0.304 42.528 42.059 0.276 0.000 1.111 138 L HN 0.919 nan 8.230 nan 0.000 0.475 139 D N 0.905 121.479 120.400 0.291 0.000 2.384 139 D HA -0.050 4.591 4.640 0.002 0.000 0.222 139 D C -0.007 176.317 176.300 0.039 0.000 0.976 139 D CA 0.929 55.016 54.000 0.146 0.000 0.915 139 D CB 0.312 41.198 40.800 0.144 0.000 0.896 139 D HN 0.415 nan 8.370 nan 0.000 0.523 140 S N -1.739 114.020 115.700 0.097 0.000 2.533 140 S HA 0.671 5.141 4.470 0.002 0.000 0.271 140 S C -0.480 174.169 174.600 0.082 0.000 1.143 140 S CA 0.062 58.307 58.200 0.076 0.000 0.891 140 S CB 1.256 64.516 63.200 0.100 0.000 1.105 140 S HN 0.422 nan 8.310 nan 0.000 0.468 141 G N 1.739 110.570 108.800 0.051 0.000 2.353 141 G HA2 0.108 4.069 3.960 0.002 0.000 0.424 141 G HA3 0.108 4.069 3.960 0.002 0.000 0.424 141 G C 0.552 175.446 174.900 -0.010 0.000 1.320 141 G CA 0.385 45.480 45.100 -0.008 0.000 0.995 141 G HN 1.698 nan 8.290 nan 0.000 0.580 142 S N -1.366 114.304 115.700 -0.049 0.000 2.419 142 S HA -0.076 4.395 4.470 0.002 0.000 0.233 142 S C 2.135 176.730 174.600 -0.009 0.000 1.016 142 S CA 2.548 60.731 58.200 -0.030 0.000 0.974 142 S CB -0.415 62.751 63.200 -0.057 0.000 0.786 142 S HN 0.989 nan 8.310 nan 0.000 0.492 143 T N 2.147 116.697 114.554 -0.006 0.000 2.737 143 T HA -0.015 4.336 4.350 0.002 0.000 0.265 143 T C 1.756 176.605 174.700 0.248 0.000 1.038 143 T CA 1.515 63.650 62.100 0.058 0.000 1.144 143 T CB -0.264 68.637 68.868 0.055 0.000 0.866 143 T HN 0.552 nan 8.240 nan 0.000 0.434 144 K N 0.781 121.311 120.400 0.217 0.000 2.025 144 K HA -0.126 4.195 4.320 0.002 0.000 0.207 144 K C 2.262 178.901 176.600 0.065 0.000 1.049 144 K CA 1.135 57.578 56.287 0.260 0.000 0.933 144 K CB 0.028 32.610 32.500 0.137 0.000 0.714 144 K HN 0.087 nan 8.250 nan 0.000 0.438 145 E N 0.321 120.510 120.200 -0.018 0.000 2.160 145 E HA -0.209 4.142 4.350 0.002 0.000 0.195 145 E C 1.708 178.214 176.600 -0.157 0.000 0.991 145 E CA 0.912 57.237 56.400 -0.125 0.000 0.810 145 E CB -0.363 29.297 29.700 -0.066 0.000 0.742 145 E HN 0.365 nan 8.360 nan 0.000 0.466 146 F N 0.673 120.485 119.950 -0.231 0.000 2.069 146 F HA -0.253 4.275 4.527 0.002 0.000 0.298 146 F C 2.005 177.556 175.800 -0.415 0.000 1.113 146 F CA 1.475 59.258 58.000 -0.361 0.000 1.214 146 F CB -0.432 38.255 39.000 -0.522 0.000 0.978 146 F HN -0.089 nan 8.300 nan 0.000 0.474 147 F N 0.407 120.247 119.950 -0.183 0.000 2.146 147 F HA -0.037 4.490 4.527 0.001 0.000 0.298 147 F C 2.727 178.126 175.800 -0.668 0.000 1.096 147 F CA 1.611 59.471 58.000 -0.233 0.000 1.275 147 F CB -0.919 38.220 39.000 0.231 0.000 1.008 147 F HN -0.124 nan 8.300 nan 0.000 0.480 148 R N 0.825 120.724 120.500 -1.002 0.000 2.091 148 R HA -0.180 4.161 4.340 0.002 0.000 0.238 148 R C 2.423 178.267 176.300 -0.759 0.000 1.136 148 R CA 1.836 56.947 56.100 -1.649 0.000 0.959 148 R CB -0.196 29.365 30.300 -1.232 0.000 0.856 148 R HN 0.266 nan 8.270 nan 0.000 0.437 149 R N 0.265 120.466 120.500 -0.498 0.000 2.290 149 R HA 0.110 4.451 4.340 0.002 0.000 0.197 149 R C 0.936 177.061 176.300 -0.292 0.000 0.913 149 R CA 0.619 56.529 56.100 -0.316 0.000 1.040 149 R CB -0.435 29.720 30.300 -0.242 0.000 0.992 149 R HN 0.214 nan 8.270 nan 0.000 0.500 150 S N 0.684 116.146 115.700 -0.397 0.000 2.549 150 S HA 0.118 4.589 4.470 0.002 0.000 0.283 150 S C 0.685 175.211 174.600 -0.123 0.000 1.320 150 S CA 0.168 58.164 58.200 -0.341 0.000 1.058 150 S CB 0.976 63.870 63.200 -0.510 0.000 0.882 150 S HN 0.427 nan 8.310 nan 0.000 0.498 151 K N 3.720 124.071 120.400 -0.082 0.000 2.353 151 K HA 0.314 4.635 4.320 0.002 0.000 0.195 151 K C 0.466 177.055 176.600 -0.017 0.000 1.031 151 K CA -0.124 56.145 56.287 -0.030 0.000 1.079 151 K CB -0.227 32.254 32.500 -0.032 0.000 0.857 151 K HN 0.745 nan 8.250 nan 0.000 0.535 152 I N 1.558 122.118 120.570 -0.017 0.000 2.598 152 I HA 0.032 4.203 4.170 0.002 0.000 0.284 152 I C 1.923 177.982 176.117 -0.098 0.000 1.140 152 I CA -0.101 61.154 61.300 -0.075 0.000 1.420 152 I CB 0.977 38.904 38.000 -0.123 0.000 1.387 152 I HN 0.188 nan 8.210 nan 0.000 0.553 153 A N 6.724 129.481 122.820 -0.104 0.000 1.882 153 A HA -0.207 4.114 4.320 0.002 0.000 0.220 153 A C 2.166 179.714 177.584 -0.060 0.000 1.253 153 A CA 2.440 54.438 52.037 -0.065 0.000 0.664 153 A CB -0.935 18.024 19.000 -0.069 0.000 0.838 153 A HN 0.631 nan 8.150 nan 0.000 0.460 154 V N -1.035 118.765 119.914 -0.190 0.000 2.287 154 V HA -0.260 3.861 4.120 0.002 0.000 0.248 154 V C 2.393 178.548 176.094 0.102 0.000 1.053 154 V CA 2.270 64.493 62.300 -0.129 0.000 1.027 154 V CB -1.098 30.556 31.823 -0.282 0.000 0.646 154 V HN 0.551 nan 8.190 nan 0.000 0.447 155 F N 0.428 120.506 119.950 0.214 0.000 2.234 155 F HA -0.086 4.442 4.527 0.002 0.000 0.299 155 F C 2.369 178.391 175.800 0.370 0.000 1.087 155 F CA 1.050 59.266 58.000 0.361 0.000 1.340 155 F CB -1.005 38.086 39.000 0.152 0.000 1.031 155 F HN 0.289 nan 8.300 nan 0.000 0.500 156 D N 0.797 121.411 120.400 0.356 0.000 2.144 156 D HA -0.193 4.448 4.640 0.002 0.000 0.200 156 D C 2.153 178.654 176.300 0.334 0.000 0.978 156 D CA 1.017 55.206 54.000 0.317 0.000 0.833 156 D CB -0.002 40.903 40.800 0.175 0.000 0.961 156 D HN 0.299 nan 8.370 nan 0.000 0.470 157 K N -0.193 120.362 120.400 0.259 0.000 2.057 157 K HA -0.098 4.223 4.320 0.002 0.000 0.206 157 K C 2.470 179.252 176.600 0.305 0.000 1.050 157 K CA 0.825 57.246 56.287 0.223 0.000 0.935 157 K CB 0.011 32.602 32.500 0.153 0.000 0.715 157 K HN 0.129 nan 8.250 nan 0.000 0.439 158 M N -0.352 119.489 119.600 0.402 0.000 2.117 158 M HA -0.190 4.291 4.480 0.002 0.000 0.262 158 M C 2.051 178.610 176.300 0.433 0.000 1.065 158 M CA 1.519 57.113 55.300 0.491 0.000 1.114 158 M CB -0.412 32.485 32.600 0.496 0.000 1.361 158 M HN 0.420 nan 8.290 nan 0.000 0.408 159 W N 1.056 122.521 121.300 0.275 0.000 2.358 159 W HA -0.181 4.480 4.660 0.001 0.000 0.303 159 W C 1.628 178.233 176.519 0.143 0.000 1.208 159 W CA 1.682 59.155 57.345 0.214 0.000 1.274 159 W CB -0.317 29.302 29.460 0.264 0.000 1.138 159 W HN 0.152 nan 8.180 nan 0.000 0.515 160 T N 0.524 115.116 114.554 0.065 0.000 2.720 160 T HA -0.318 4.033 4.350 0.002 0.000 0.268 160 T C 1.333 175.947 174.700 -0.143 0.000 1.037 160 T CA 2.092 64.139 62.100 -0.088 0.000 1.144 160 T CB -0.880 68.031 68.868 0.072 0.000 0.864 160 T HN 0.390 nan 8.240 nan 0.000 0.444 161 Y N 1.583 121.808 120.300 -0.125 0.000 2.133 161 Y HA -0.018 4.533 4.550 0.001 0.000 0.287 161 Y C 2.258 177.973 175.900 -0.310 0.000 1.134 161 Y CA 1.155 59.146 58.100 -0.181 0.000 1.133 161 Y CB -0.546 37.828 38.460 -0.143 0.000 0.987 161 Y HN 0.096 nan 8.280 nan 0.000 0.502 162 M N 0.724 119.835 119.600 -0.814 0.000 2.108 162 M HA -0.214 4.267 4.480 0.002 0.000 0.261 162 M C 2.267 178.149 176.300 -0.697 0.000 1.066 162 M CA 2.427 57.154 55.300 -0.955 0.000 1.107 162 M CB -0.468 31.826 32.600 -0.510 0.000 1.356 162 M HN 0.367 nan 8.290 nan 0.000 0.406 163 R N -0.500 119.574 120.500 -0.710 0.000 2.237 163 R HA 0.008 4.349 4.340 0.002 0.000 0.219 163 R C 1.194 177.289 176.300 -0.342 0.000 1.080 163 R CA 1.616 57.368 56.100 -0.579 0.000 0.995 163 R CB -0.363 29.285 30.300 -1.087 0.000 0.875 163 R HN 0.109 nan 8.270 nan 0.000 0.462 164 S N -0.197 115.273 115.700 -0.384 0.000 2.559 164 S HA 0.377 4.848 4.470 0.002 0.000 0.226 164 S C 0.349 174.788 174.600 -0.269 0.000 1.000 164 S CA -0.147 57.900 58.200 -0.255 0.000 0.948 164 S CB 1.021 64.107 63.200 -0.191 0.000 0.870 164 S HN 0.512 nan 8.310 nan 0.000 0.497 165 A N 2.160 124.709 122.820 -0.453 0.000 2.498 165 A HA 0.354 4.674 4.320 0.002 0.000 0.239 165 A C 0.171 177.617 177.584 -0.231 0.000 1.068 165 A CA 0.329 52.108 52.037 -0.430 0.000 0.766 165 A CB 0.224 18.730 19.000 -0.824 0.000 1.003 165 A HN 0.378 nan 8.150 nan 0.000 0.497 166 E N 2.082 122.203 120.200 -0.131 0.000 2.263 166 E HA 0.404 4.755 4.350 0.002 0.000 0.268 166 E C -2.220 174.351 176.600 -0.047 0.000 0.884 166 E CA -1.469 54.884 56.400 -0.079 0.000 0.766 166 E CB 1.531 31.198 29.700 -0.054 0.000 1.196 166 E HN 0.769 nan 8.360 nan 0.000 0.416 167 P HA 0.047 nan 4.420 nan 0.000 0.274 167 P C -0.037 177.215 177.300 -0.080 0.000 1.260 167 P CA -0.498 62.571 63.100 -0.051 0.000 0.793 167 P CB 0.631 32.306 31.700 -0.041 0.000 1.048 168 S N -0.676 114.988 115.700 -0.060 0.000 2.558 168 S HA 0.029 4.499 4.470 0.002 0.000 0.293 168 S C 1.100 175.630 174.600 -0.117 0.000 1.292 168 S CA -0.247 57.917 58.200 -0.061 0.000 1.063 168 S CB -0.199 63.029 63.200 0.048 0.000 0.831 168 S HN 0.344 nan 8.310 nan 0.000 0.499 169 V N 3.088 122.832 119.914 -0.285 0.000 3.621 169 V HA 0.455 4.576 4.120 0.002 0.000 0.285 169 V C 0.069 176.043 176.094 -0.199 0.000 1.346 169 V CA -0.223 61.942 62.300 -0.224 0.000 1.104 169 V CB -1.047 30.559 31.823 -0.363 0.000 0.913 169 V HN 0.617 nan 8.190 nan 0.000 0.432 170 F N 1.969 121.977 119.950 0.097 0.000 2.384 170 F HA 0.685 5.213 4.527 0.001 0.000 0.338 170 F C 0.323 176.194 175.800 0.119 0.000 1.103 170 F CA -0.779 57.310 58.000 0.148 0.000 1.157 170 F CB 1.572 40.641 39.000 0.114 0.000 1.167 170 F HN 0.046 nan 8.300 nan 0.000 0.529 171 V N -0.246 119.880 119.914 0.352 0.000 2.960 171 V HA 0.808 4.929 4.120 0.002 0.000 0.315 171 V C 0.571 176.786 176.094 0.200 0.000 1.087 171 V CA -0.785 61.632 62.300 0.195 0.000 0.982 171 V CB 1.131 33.009 31.823 0.091 0.000 1.039 171 V HN 0.816 nan 8.190 nan 0.000 0.437 172 R N 1.200 121.778 120.500 0.130 0.000 2.115 172 R HA 0.316 4.657 4.340 0.002 0.000 0.226 172 R C 1.175 177.560 176.300 0.142 0.000 1.100 172 R CA 1.690 57.865 56.100 0.125 0.000 0.980 172 R CB -1.083 29.267 30.300 0.084 0.000 0.875 172 R HN 1.345 nan 8.270 nan 0.000 0.445 173 T N -6.132 108.498 114.554 0.128 0.000 2.841 173 T HA 0.346 4.697 4.350 0.002 0.000 0.296 173 T C 0.875 175.661 174.700 0.145 0.000 1.166 173 T CA 0.193 62.380 62.100 0.145 0.000 1.007 173 T CB 1.602 70.532 68.868 0.103 0.000 1.253 173 T HN 0.000 nan 8.240 nan 0.000 0.511 174 T N 1.147 115.813 114.554 0.188 0.000 2.746 174 T HA -0.026 4.325 4.350 0.002 0.000 0.267 174 T C 2.398 177.143 174.700 0.076 0.000 1.039 174 T CA 1.741 63.965 62.100 0.208 0.000 1.142 174 T CB -0.893 68.126 68.868 0.251 0.000 0.866 174 T HN 0.852 nan 8.240 nan 0.000 0.444 175 A N 1.301 124.164 122.820 0.071 0.000 1.917 175 A HA -0.197 4.123 4.320 0.002 0.000 0.219 175 A C 2.201 179.769 177.584 -0.026 0.000 1.182 175 A CA 2.045 54.102 52.037 0.033 0.000 0.633 175 A CB -0.633 18.391 19.000 0.041 0.000 0.819 175 A HN 0.616 nan 8.150 nan 0.000 0.448 176 E N -0.833 119.344 120.200 -0.038 0.000 2.106 176 E HA -0.086 4.265 4.350 0.002 0.000 0.192 176 E C 2.082 178.566 176.600 -0.193 0.000 0.984 176 E CA 0.838 57.188 56.400 -0.083 0.000 0.806 176 E CB -0.352 29.320 29.700 -0.046 0.000 0.750 176 E HN 0.547 nan 8.360 nan 0.000 0.458 177 G N 0.370 108.970 108.800 -0.334 0.000 2.402 177 G HA2 -0.216 3.745 3.960 0.002 0.000 0.216 177 G HA3 -0.216 3.745 3.960 0.002 0.000 0.216 177 G C 1.630 176.244 174.900 -0.477 0.000 1.162 177 G CA 0.864 45.500 45.100 -0.773 0.000 0.777 177 G HN 0.208 nan 8.290 nan 0.000 0.539 178 V N 1.563 121.320 119.914 -0.262 0.000 2.343 178 V HA -0.106 4.015 4.120 0.002 0.000 0.247 178 V C 3.312 179.383 176.094 -0.038 0.000 1.051 178 V CA 1.933 64.198 62.300 -0.058 0.000 1.036 178 V CB -0.815 31.020 31.823 0.020 0.000 0.654 178 V HN 0.464 nan 8.190 nan 0.000 0.451 179 A N -0.036 122.745 122.820 -0.065 0.000 1.933 179 A HA -0.248 4.073 4.320 0.002 0.000 0.218 179 A C 2.404 179.947 177.584 -0.067 0.000 1.175 179 A CA 2.025 54.031 52.037 -0.051 0.000 0.628 179 A CB -0.538 18.430 19.000 -0.054 0.000 0.814 179 A HN 0.486 nan 8.150 nan 0.000 0.444 180 R N -0.550 119.873 120.500 -0.129 0.000 2.092 180 R HA -0.056 4.285 4.340 0.002 0.000 0.231 180 R C 1.892 178.180 176.300 -0.020 0.000 1.119 180 R CA 1.484 57.466 56.100 -0.196 0.000 0.970 180 R CB -0.302 29.687 30.300 -0.518 0.000 0.864 180 R HN 0.310 nan 8.270 nan 0.000 0.440 181 V N 0.863 120.850 119.914 0.122 0.000 2.307 181 V HA -0.221 3.900 4.120 0.002 0.000 0.245 181 V C 2.299 178.461 176.094 0.114 0.000 1.045 181 V CA 1.922 64.358 62.300 0.226 0.000 1.024 181 V CB -0.461 31.487 31.823 0.209 0.000 0.651 181 V HN 0.366 nan 8.190 nan 0.000 0.449 182 R N 0.011 120.548 120.500 0.061 0.000 2.120 182 R HA -0.102 4.239 4.340 0.002 0.000 0.234 182 R C 2.167 178.483 176.300 0.026 0.000 1.123 182 R CA 1.222 57.345 56.100 0.039 0.000 0.975 182 R CB -0.217 30.096 30.300 0.021 0.000 0.866 182 R HN 0.342 nan 8.270 nan 0.000 0.446 183 K N -0.523 119.885 120.400 0.013 0.000 2.358 183 K HA 0.194 4.515 4.320 0.002 0.000 0.197 183 K C 1.116 177.721 176.600 0.009 0.000 1.025 183 K CA 0.173 56.461 56.287 0.002 0.000 1.104 183 K CB 1.198 33.687 32.500 -0.020 0.000 0.855 183 K HN 0.094 nan 8.250 nan 0.000 0.531 184 S N 0.715 116.435 115.700 0.034 0.000 2.597 184 S HA 0.169 4.640 4.470 0.002 0.000 0.224 184 S C 1.074 175.711 174.600 0.060 0.000 0.955 184 S CA 0.544 58.775 58.200 0.051 0.000 0.933 184 S CB 0.158 63.419 63.200 0.102 0.000 0.788 184 S HN 0.606 nan 8.310 nan 0.000 0.488 185 K N 0.648 121.077 120.400 0.048 0.000 3.035 185 K HA -0.155 4.166 4.320 0.002 0.000 0.262 185 K C 1.181 177.811 176.600 0.051 0.000 1.024 185 K CA 1.284 57.596 56.287 0.042 0.000 0.748 185 K CB -2.926 29.593 32.500 0.031 0.000 1.247 185 K HN 1.512 nan 8.250 nan 0.000 0.482 186 G N -1.557 107.284 108.800 0.068 0.000 2.176 186 G HA2 -0.250 3.711 3.960 0.002 0.000 0.253 186 G HA3 -0.250 3.711 3.960 0.002 0.000 0.253 186 G C 0.781 175.728 174.900 0.079 0.000 0.979 186 G CA 0.653 45.794 45.100 0.068 0.000 0.641 186 G HN 0.866 nan 8.290 nan 0.000 0.530 187 K N -0.724 119.738 120.400 0.102 0.000 2.417 187 K HA 0.311 4.632 4.320 0.002 0.000 0.196 187 K C -0.205 176.513 176.600 0.197 0.000 1.023 187 K CA -0.171 56.184 56.287 0.114 0.000 1.122 187 K CB 0.291 32.846 32.500 0.091 0.000 0.850 187 K HN 0.579 nan 8.250 nan 0.000 0.521 188 Y N 0.086 120.424 120.300 0.063 0.000 2.433 188 Y HA 0.482 5.033 4.550 0.002 0.000 0.337 188 Y C -1.502 174.469 175.900 0.118 0.000 1.026 188 Y CA -1.294 56.860 58.100 0.089 0.000 1.037 188 Y CB 1.576 40.072 38.460 0.059 0.000 1.245 188 Y HN -0.019 nan 8.280 nan 0.000 0.443 189 A N 4.922 127.508 122.820 -0.390 0.000 2.355 189 A HA 0.660 4.981 4.320 0.002 0.000 0.324 189 A C -2.440 174.931 177.584 -0.356 0.000 1.117 189 A CA -0.582 51.331 52.037 -0.206 0.000 0.785 189 A CB 0.923 19.864 19.000 -0.098 0.000 1.254 189 A HN 0.686 nan 8.150 nan 0.000 0.453 190 Y N 1.806 121.989 120.300 -0.196 0.000 2.364 190 Y HA 0.611 5.163 4.550 0.002 0.000 0.340 190 Y C -0.980 174.932 175.900 0.019 0.000 0.975 190 Y CA -1.191 56.868 58.100 -0.068 0.000 1.089 190 Y CB 1.388 39.929 38.460 0.135 0.000 1.192 190 Y HN 0.562 nan 8.280 nan 0.000 0.454 191 L N 8.128 129.148 121.223 -0.339 0.000 2.257 191 L HA 0.568 4.908 4.340 0.002 0.000 0.290 191 L C -0.616 175.944 176.870 -0.516 0.000 1.044 191 L CA -0.457 54.226 54.840 -0.261 0.000 0.810 191 L CB 0.538 42.578 42.059 -0.031 0.000 1.193 191 L HN 0.657 nan 8.230 nan 0.000 0.425 192 L N -0.155 120.866 121.223 -0.337 0.000 2.491 192 L HA 0.615 4.956 4.340 0.002 0.000 0.254 192 L C -0.837 175.976 176.870 -0.096 0.000 1.048 192 L CA -1.108 53.577 54.840 -0.259 0.000 0.855 192 L CB 1.878 43.801 42.059 -0.227 0.000 1.466 192 L HN 0.359 nan 8.230 nan 0.000 0.409 193 E N 0.913 121.092 120.200 -0.034 0.000 2.415 193 E HA 0.037 4.388 4.350 0.002 0.000 0.263 193 E C 0.939 177.562 176.600 0.037 0.000 0.995 193 E CA 0.495 56.880 56.400 -0.023 0.000 0.915 193 E CB 1.295 31.019 29.700 0.039 0.000 0.951 193 E HN 0.770 nan 8.360 nan 0.000 0.449 194 S N 2.258 117.949 115.700 -0.016 0.000 2.380 194 S HA -0.289 4.182 4.470 0.002 0.000 0.229 194 S C 1.969 176.651 174.600 0.135 0.000 1.043 194 S CA 2.077 60.296 58.200 0.032 0.000 1.038 194 S CB -0.903 62.280 63.200 -0.029 0.000 0.872 194 S HN 0.727 nan 8.310 nan 0.000 0.456 195 T N -1.090 113.556 114.554 0.154 0.000 2.915 195 T HA 0.017 4.368 4.350 0.002 0.000 0.269 195 T C 1.631 176.675 174.700 0.573 0.000 1.071 195 T CA 1.330 63.625 62.100 0.324 0.000 1.132 195 T CB -0.484 68.531 68.868 0.245 0.000 0.878 195 T HN 0.350 nan 8.240 nan 0.000 0.479 196 M N 2.120 121.975 119.600 0.425 0.000 2.236 196 M HA 0.161 4.642 4.480 0.002 0.000 0.266 196 M C 1.976 178.485 176.300 0.347 0.000 1.070 196 M CA 1.117 56.653 55.300 0.393 0.000 1.137 196 M CB -0.952 31.848 32.600 0.333 0.000 1.378 196 M HN 0.140 nan 8.290 nan 0.000 0.426 197 N N 0.557 119.421 118.700 0.273 0.000 2.069 197 N HA -0.188 4.553 4.740 0.002 0.000 0.191 197 N C 1.515 177.167 175.510 0.236 0.000 1.031 197 N CA 1.920 55.101 53.050 0.218 0.000 0.852 197 N CB -0.175 38.403 38.487 0.151 0.000 1.018 197 N HN 0.570 nan 8.380 nan 0.000 0.423 198 E N -1.150 119.235 120.200 0.307 0.000 2.077 198 E HA -0.222 4.129 4.350 0.002 0.000 0.193 198 E C 1.734 178.568 176.600 0.390 0.000 0.989 198 E CA 1.050 57.675 56.400 0.374 0.000 0.800 198 E CB -0.268 29.707 29.700 0.458 0.000 0.746 198 E HN 0.476 nan 8.360 nan 0.000 0.452 199 Y N 1.486 121.919 120.300 0.222 0.000 2.114 199 Y HA -0.225 4.326 4.550 0.001 0.000 0.284 199 Y C 1.991 177.839 175.900 -0.086 0.000 1.143 199 Y CA 1.336 59.314 58.100 -0.203 0.000 1.135 199 Y CB -0.144 37.958 38.460 -0.597 0.000 0.980 199 Y HN -0.046 nan 8.280 nan 0.000 0.499 200 I N 0.991 121.498 120.570 -0.105 0.000 2.361 200 I HA -0.273 3.898 4.170 0.002 0.000 0.251 200 I C 2.372 178.425 176.117 -0.107 0.000 1.133 200 I CA 1.744 62.947 61.300 -0.161 0.000 1.413 200 I CB -1.415 36.620 38.000 0.058 0.000 1.073 200 I HN 0.450 nan 8.210 nan 0.000 0.424 201 E N 0.606 120.806 120.200 0.001 0.000 2.265 201 E HA -0.207 4.144 4.350 0.002 0.000 0.196 201 E C 1.066 177.671 176.600 0.008 0.000 0.996 201 E CA 0.778 57.199 56.400 0.034 0.000 0.832 201 E CB 0.273 30.031 29.700 0.097 0.000 0.756 201 E HN 0.403 nan 8.360 nan 0.000 0.491 202 Q N 0.564 120.338 119.800 -0.044 0.000 2.189 202 Q HA 0.154 4.494 4.340 0.002 0.000 0.221 202 Q C -0.581 175.333 176.000 -0.143 0.000 0.848 202 Q CA 0.087 55.870 55.803 -0.034 0.000 1.007 202 Q CB 0.692 29.470 28.738 0.067 0.000 1.116 202 Q HN 0.027 nan 8.270 nan 0.000 0.481 203 R N 0.407 120.794 120.500 -0.189 0.000 2.637 203 R HA 0.442 4.783 4.340 0.002 0.000 0.291 203 R C 0.081 176.323 176.300 -0.097 0.000 0.963 203 R CA -0.692 55.289 56.100 -0.197 0.000 0.901 203 R CB 1.468 31.579 30.300 -0.315 0.000 1.160 203 R HN -0.035 nan 8.270 nan 0.000 0.457 204 K N 2.614 122.974 120.400 -0.067 0.000 2.380 204 K HA 0.085 4.406 4.320 0.002 0.000 0.267 204 K C -1.384 175.198 176.600 -0.031 0.000 0.990 204 K CA -1.025 55.241 56.287 -0.035 0.000 0.946 204 K CB 0.470 32.956 32.500 -0.024 0.000 0.937 204 K HN 0.326 nan 8.250 nan 0.000 0.491 205 P HA 0.072 nan 4.420 nan 0.000 0.258 205 P C -0.730 176.567 177.300 -0.005 0.000 1.403 205 P CA -0.008 63.087 63.100 -0.008 0.000 0.826 205 P CB -0.488 31.211 31.700 -0.002 0.000 1.414 206 c N 1.133 119.727 118.600 -0.010 0.000 4.167 206 c HA -0.119 4.452 4.570 0.002 0.000 0.302 206 c C 1.101 175.196 174.090 0.009 0.000 1.384 206 c CA 1.028 57.355 56.329 -0.002 0.000 2.041 206 c CB -3.074 39.437 42.510 0.001 0.000 1.303 206 c HN 0.528 nan 8.230 nan 0.000 0.718 207 D N -0.538 119.869 120.400 0.013 0.000 2.440 207 D HA 0.179 4.820 4.640 0.002 0.000 0.216 207 D C 0.526 176.846 176.300 0.032 0.000 1.150 207 D CA 0.739 54.752 54.000 0.021 0.000 0.832 207 D CB 0.085 40.897 40.800 0.020 0.000 0.992 207 D HN 0.702 nan 8.370 nan 0.000 0.502 208 T N -1.770 112.806 114.554 0.036 0.000 2.930 208 T HA 0.745 5.096 4.350 0.002 0.000 0.290 208 T C -0.049 174.683 174.700 0.053 0.000 1.052 208 T CA -0.952 61.179 62.100 0.052 0.000 1.017 208 T CB 2.332 71.240 68.868 0.068 0.000 1.137 208 T HN 0.237 nan 8.240 nan 0.000 0.511 209 M N -0.254 119.383 119.600 0.061 0.000 2.534 209 M HA 0.597 5.078 4.480 0.002 0.000 0.280 209 M C -1.440 174.898 176.300 0.064 0.000 1.217 209 M CA -1.089 54.247 55.300 0.060 0.000 0.893 209 M CB 2.306 34.933 32.600 0.045 0.000 1.730 209 M HN 0.690 nan 8.290 nan 0.000 0.483 210 K N 2.232 122.672 120.400 0.066 0.000 2.234 210 K HA 0.678 4.999 4.320 0.002 0.000 0.282 210 K C -1.106 175.517 176.600 0.039 0.000 1.039 210 K CA -0.648 55.674 56.287 0.059 0.000 0.928 210 K CB 1.257 33.800 32.500 0.071 0.000 1.039 210 K HN 0.695 nan 8.250 nan 0.000 0.470 211 V N 0.652 120.583 119.914 0.027 0.000 2.823 211 V HA 0.895 5.016 4.120 0.002 0.000 0.312 211 V C 0.104 176.204 176.094 0.010 0.000 1.072 211 V CA 0.035 62.344 62.300 0.016 0.000 0.937 211 V CB 0.750 32.580 31.823 0.010 0.000 1.013 211 V HN 1.090 nan 8.190 nan 0.000 0.430 212 G N 2.024 110.829 108.800 0.008 0.000 2.828 212 G HA2 0.347 4.308 3.960 0.002 0.000 0.463 212 G HA3 0.347 4.308 3.960 0.002 0.000 0.463 212 G C 0.191 175.094 174.900 0.006 0.000 1.394 212 G CA -0.045 45.060 45.100 0.008 0.000 0.862 212 G HN 2.130 nan 8.290 nan 0.000 0.540 213 G N -0.476 108.329 108.800 0.008 0.000 2.528 213 G HA2 0.541 4.502 3.960 0.002 0.000 0.289 213 G HA3 0.541 4.502 3.960 0.002 0.000 0.289 213 G C 0.101 174.993 174.900 -0.014 0.000 1.192 213 G CA -0.226 44.872 45.100 -0.002 0.000 0.921 213 G HN 0.834 nan 8.290 nan 0.000 0.512 214 N N -0.643 118.033 118.700 -0.041 0.000 2.508 214 N HA 0.086 4.827 4.740 0.002 0.000 0.264 214 N C 1.135 176.589 175.510 -0.093 0.000 1.216 214 N CA -0.560 52.437 53.050 -0.088 0.000 0.943 214 N CB 1.522 39.938 38.487 -0.119 0.000 1.113 214 N HN 0.146 nan 8.380 nan 0.000 0.447 215 L N 0.492 121.601 121.223 -0.189 0.000 2.240 215 L HA 0.022 4.363 4.340 0.002 0.000 0.211 215 L C 0.761 177.469 176.870 -0.270 0.000 1.106 215 L CA 1.277 55.984 54.840 -0.221 0.000 0.793 215 L CB -0.621 41.092 42.059 -0.578 0.000 0.927 215 L HN 0.678 nan 8.230 nan 0.000 0.446 216 D N -3.792 116.389 120.400 -0.365 0.000 2.759 216 D HA 0.392 5.033 4.640 0.002 0.000 0.321 216 D C -0.886 175.276 176.300 -0.230 0.000 1.267 216 D CA -0.692 53.138 54.000 -0.283 0.000 0.933 216 D CB 1.149 41.684 40.800 -0.442 0.000 1.431 216 D HN -0.250 nan 8.370 nan 0.000 0.504 217 S N -1.027 114.563 115.700 -0.184 0.000 2.614 217 S HA 0.710 5.181 4.470 0.002 0.000 0.288 217 S C -0.636 173.853 174.600 -0.186 0.000 1.137 217 S CA -0.896 57.200 58.200 -0.173 0.000 0.992 217 S CB 1.512 64.639 63.200 -0.121 0.000 1.026 217 S HN 0.688 nan 8.310 nan 0.000 0.486 218 K N 0.783 121.045 120.400 -0.230 0.000 2.491 218 K HA 0.834 5.155 4.320 0.002 0.000 0.275 218 K C -0.654 175.757 176.600 -0.315 0.000 0.982 218 K CA -1.266 54.873 56.287 -0.246 0.000 0.794 218 K CB 0.766 33.118 32.500 -0.247 0.000 1.488 218 K HN 0.682 nan 8.250 nan 0.000 0.360 219 G N -0.380 108.212 108.800 -0.347 0.000 2.692 219 G HA2 0.552 4.513 3.960 0.002 0.000 0.291 219 G HA3 0.552 4.513 3.960 0.002 0.000 0.291 219 G C -2.045 172.603 174.900 -0.420 0.000 1.423 219 G CA -0.642 44.195 45.100 -0.438 0.000 0.843 219 G HN 0.279 nan 8.290 nan 0.000 0.486 220 Y N -0.313 119.666 120.300 -0.536 0.000 2.334 220 Y HA 0.712 5.263 4.550 0.002 0.000 0.328 220 Y C 0.919 176.403 175.900 -0.693 0.000 1.130 220 Y CA -0.809 56.901 58.100 -0.650 0.000 1.163 220 Y CB 2.022 39.927 38.460 -0.925 0.000 1.207 220 Y HN 0.742 nan 8.280 nan 0.000 0.471 221 G N 2.213 110.981 108.800 -0.054 0.000 2.619 221 G HA2 0.585 4.546 3.960 0.002 0.000 0.296 221 G HA3 0.585 4.546 3.960 0.002 0.000 0.296 221 G C -1.535 173.727 174.900 0.603 0.000 1.334 221 G CA -0.845 44.419 45.100 0.273 0.000 0.934 221 G HN 0.349 nan 8.290 nan 0.000 0.476 222 I N 1.234 122.123 120.570 0.531 0.000 2.441 222 I HA 0.481 4.652 4.170 0.002 0.000 0.287 222 I C 0.783 177.000 176.117 0.167 0.000 1.049 222 I CA -0.636 60.853 61.300 0.316 0.000 1.381 222 I CB 0.847 38.959 38.000 0.188 0.000 1.409 222 I HN 0.541 nan 8.210 nan 0.000 0.523 223 A N 5.574 128.383 122.820 -0.019 0.000 2.340 223 A HA 0.884 5.205 4.320 0.002 0.000 0.331 223 A C -0.011 177.431 177.584 -0.237 0.000 1.140 223 A CA -0.360 51.488 52.037 -0.315 0.000 0.801 223 A CB 1.238 19.866 19.000 -0.621 0.000 1.234 223 A HN 0.784 nan 8.150 nan 0.000 0.469 224 T N -0.485 113.907 114.554 -0.270 0.000 2.896 224 T HA 0.734 5.085 4.350 0.002 0.000 0.297 224 T C -3.210 171.349 174.700 -0.234 0.000 1.108 224 T CA -1.985 59.991 62.100 -0.206 0.000 1.004 224 T CB 1.480 70.262 68.868 -0.144 0.000 1.159 224 T HN 0.302 nan 8.240 nan 0.000 0.499 225 P HA 0.233 nan 4.420 nan 0.000 0.269 225 P C -0.363 176.834 177.300 -0.172 0.000 1.215 225 P CA -0.505 62.474 63.100 -0.201 0.000 0.780 225 P CB 0.389 31.991 31.700 -0.163 0.000 0.898 226 K N 1.678 121.974 120.400 -0.174 0.000 2.472 226 K HA 0.190 4.511 4.320 0.002 0.000 0.280 226 K C 1.260 177.802 176.600 -0.097 0.000 1.028 226 K CA 1.297 57.505 56.287 -0.131 0.000 1.045 226 K CB -0.590 31.835 32.500 -0.125 0.000 0.902 226 K HN 0.811 nan 8.250 nan 0.000 0.478 227 G N 1.919 110.673 108.800 -0.076 0.000 2.179 227 G HA2 -0.305 3.656 3.960 0.002 0.000 0.260 227 G HA3 -0.305 3.656 3.960 0.002 0.000 0.260 227 G C 0.193 175.058 174.900 -0.058 0.000 0.977 227 G CA 0.420 45.485 45.100 -0.058 0.000 0.641 227 G HN 0.669 nan 8.290 nan 0.000 0.533 228 S N 0.461 116.117 115.700 -0.074 0.000 2.558 228 S HA 0.391 4.862 4.470 0.002 0.000 0.288 228 S C 1.880 176.446 174.600 -0.055 0.000 1.318 228 S CA 1.024 59.179 58.200 -0.075 0.000 1.056 228 S CB 0.745 63.886 63.200 -0.098 0.000 0.853 228 S HN 1.584 nan 8.310 nan 0.000 0.505 229 S N 4.381 120.051 115.700 -0.050 0.000 2.607 229 S HA 0.105 4.576 4.470 0.002 0.000 0.224 229 S C 1.355 175.941 174.600 -0.024 0.000 0.969 229 S CA 0.109 58.291 58.200 -0.031 0.000 0.927 229 S CB -0.372 62.812 63.200 -0.025 0.000 0.772 229 S HN 0.719 nan 8.310 nan 0.000 0.533 230 L N 0.660 121.856 121.223 -0.045 0.000 2.416 230 L HA 0.272 4.613 4.340 0.002 0.000 0.216 230 L C 2.770 179.638 176.870 -0.004 0.000 1.098 230 L CA 0.484 55.306 54.840 -0.031 0.000 0.840 230 L CB -0.955 41.039 42.059 -0.109 0.000 0.981 230 L HN 0.472 nan 8.230 nan 0.000 0.462 231 G N 1.085 109.871 108.800 -0.024 0.000 2.599 231 G HA2 -0.431 3.530 3.960 0.002 0.000 0.219 231 G HA3 -0.431 3.530 3.960 0.002 0.000 0.219 231 G C 1.290 176.198 174.900 0.013 0.000 1.193 231 G CA 1.625 46.718 45.100 -0.013 0.000 0.778 231 G HN 0.390 nan 8.290 nan 0.000 0.589 232 N N 1.071 119.779 118.700 0.014 0.000 2.043 232 N HA -0.010 4.731 4.740 0.002 0.000 0.193 232 N C 2.434 177.965 175.510 0.035 0.000 1.037 232 N CA 2.133 55.196 53.050 0.022 0.000 0.851 232 N CB -0.525 37.972 38.487 0.017 0.000 1.027 232 N HN 0.292 nan 8.380 nan 0.000 0.422 233 A N -0.061 122.786 122.820 0.046 0.000 1.902 233 A HA -0.082 4.239 4.320 0.002 0.000 0.217 233 A C 2.442 180.069 177.584 0.072 0.000 1.181 233 A CA 1.677 53.752 52.037 0.063 0.000 0.623 233 A CB -0.941 18.112 19.000 0.088 0.000 0.818 233 A HN 0.212 nan 8.150 nan 0.000 0.443 234 V N 0.743 120.707 119.914 0.083 0.000 2.343 234 V HA -0.262 3.859 4.120 0.002 0.000 0.247 234 V C 2.439 178.573 176.094 0.067 0.000 1.051 234 V CA 2.331 64.684 62.300 0.088 0.000 1.036 234 V CB -1.085 30.790 31.823 0.087 0.000 0.654 234 V HN 0.772 nan 8.190 nan 0.000 0.451 235 N N 0.374 119.109 118.700 0.059 0.000 2.084 235 N HA -0.144 4.597 4.740 0.002 0.000 0.190 235 N C 1.664 177.199 175.510 0.042 0.000 1.030 235 N CA 1.679 54.764 53.050 0.059 0.000 0.849 235 N CB -0.298 38.218 38.487 0.050 0.000 1.012 235 N HN 0.445 nan 8.380 nan 0.000 0.423 236 L N -0.346 120.894 121.223 0.029 0.000 2.141 236 L HA -0.037 4.304 4.340 0.002 0.000 0.209 236 L C 2.455 179.318 176.870 -0.012 0.000 1.094 236 L CA 1.057 55.903 54.840 0.011 0.000 0.763 236 L CB -0.641 41.425 42.059 0.012 0.000 0.908 236 L HN 0.232 nan 8.230 nan 0.000 0.437 237 A N -0.065 122.751 122.820 -0.006 0.000 1.902 237 A HA -0.143 4.178 4.320 0.002 0.000 0.217 237 A C 2.366 179.910 177.584 -0.066 0.000 1.181 237 A CA 1.757 53.761 52.037 -0.055 0.000 0.623 237 A CB -0.807 18.193 19.000 0.000 0.000 0.818 237 A HN 0.174 nan 8.150 nan 0.000 0.443 238 V N 0.224 120.139 119.914 0.002 0.000 2.295 238 V HA -0.270 3.851 4.120 0.002 0.000 0.246 238 V C 2.577 178.686 176.094 0.024 0.000 1.049 238 V CA 2.000 64.323 62.300 0.039 0.000 1.024 238 V CB -0.783 31.110 31.823 0.116 0.000 0.648 238 V HN 0.572 nan 8.190 nan 0.000 0.447 239 L N -0.253 120.979 121.223 0.014 0.000 2.046 239 L HA -0.218 4.123 4.340 0.002 0.000 0.208 239 L C 2.602 179.456 176.870 -0.026 0.000 1.077 239 L CA 1.963 56.805 54.840 0.004 0.000 0.747 239 L CB -0.650 41.411 42.059 0.004 0.000 0.896 239 L HN 0.332 nan 8.230 nan 0.000 0.432 240 K N 0.761 121.121 120.400 -0.067 0.000 2.026 240 K HA -0.178 4.143 4.320 0.002 0.000 0.208 240 K C 2.172 178.698 176.600 -0.124 0.000 1.048 240 K CA 1.312 57.532 56.287 -0.112 0.000 0.929 240 K CB -0.087 32.295 32.500 -0.196 0.000 0.713 240 K HN 0.220 nan 8.250 nan 0.000 0.439 241 L N 0.999 122.137 121.223 -0.143 0.000 2.083 241 L HA -0.213 4.128 4.340 0.002 0.000 0.209 241 L C 2.407 179.262 176.870 -0.026 0.000 1.083 241 L CA 1.420 56.201 54.840 -0.098 0.000 0.752 241 L CB -0.631 41.380 42.059 -0.081 0.000 0.899 241 L HN 0.359 nan 8.230 nan 0.000 0.433 242 N N 0.410 119.110 118.700 0.001 0.000 2.106 242 N HA -0.203 4.538 4.740 0.002 0.000 0.188 242 N C 1.738 177.255 175.510 0.011 0.000 1.029 242 N CA 1.424 54.490 53.050 0.027 0.000 0.848 242 N CB 0.025 38.539 38.487 0.044 0.000 1.007 242 N HN 0.251 nan 8.380 nan 0.000 0.423 243 E N -0.397 119.801 120.200 -0.004 0.000 2.204 243 E HA -0.155 4.196 4.350 0.002 0.000 0.195 243 E C 1.527 178.124 176.600 -0.006 0.000 0.990 243 E CA 0.785 57.182 56.400 -0.006 0.000 0.821 243 E CB -0.033 29.660 29.700 -0.013 0.000 0.750 243 E HN 0.573 nan 8.360 nan 0.000 0.477 244 Q N -0.926 118.866 119.800 -0.013 0.000 2.403 244 Q HA 0.055 4.396 4.340 0.002 0.000 0.203 244 Q C 0.972 176.975 176.000 0.006 0.000 0.932 244 Q CA 0.415 56.214 55.803 -0.007 0.000 0.945 244 Q CB 0.809 29.538 28.738 -0.016 0.000 1.045 244 Q HN 0.394 nan 8.270 nan 0.000 0.511 245 G N 1.210 110.017 108.800 0.012 0.000 2.148 245 G HA2 -0.311 3.650 3.960 0.002 0.000 0.254 245 G HA3 -0.311 3.650 3.960 0.002 0.000 0.254 245 G C 0.522 175.441 174.900 0.032 0.000 0.981 245 G CA 0.483 45.597 45.100 0.024 0.000 0.670 245 G HN 0.430 nan 8.290 nan 0.000 0.528 246 L N -0.041 121.197 121.223 0.024 0.000 2.109 246 L HA 0.242 4.583 4.340 0.002 0.000 0.207 246 L C 2.766 179.659 176.870 0.037 0.000 1.086 246 L CA 1.788 56.644 54.840 0.026 0.000 0.760 246 L CB -0.183 41.884 42.059 0.012 0.000 0.910 246 L HN 0.386 nan 8.230 nan 0.000 0.437 247 L N -0.596 120.660 121.223 0.055 0.000 2.093 247 L HA -0.196 4.145 4.340 0.002 0.000 0.208 247 L C 2.178 179.137 176.870 0.149 0.000 1.085 247 L CA 1.091 55.998 54.840 0.111 0.000 0.755 247 L CB -0.859 41.300 42.059 0.167 0.000 0.904 247 L HN 0.307 nan 8.230 nan 0.000 0.435 248 D N 0.270 120.732 120.400 0.103 0.000 2.144 248 D HA -0.200 4.441 4.640 0.002 0.000 0.199 248 D C 2.107 178.474 176.300 0.112 0.000 0.984 248 D CA 1.174 55.231 54.000 0.095 0.000 0.834 248 D CB 0.026 40.864 40.800 0.064 0.000 0.955 248 D HN 0.263 nan 8.370 nan 0.000 0.465 249 K N 0.663 121.118 120.400 0.093 0.000 2.057 249 K HA -0.065 4.256 4.320 0.002 0.000 0.207 249 K C 2.322 178.995 176.600 0.122 0.000 1.049 249 K CA 0.543 56.883 56.287 0.088 0.000 0.931 249 K CB -0.046 32.488 32.500 0.056 0.000 0.714 249 K HN 0.074 nan 8.250 nan 0.000 0.440 250 L N 0.817 122.125 121.223 0.142 0.000 2.093 250 L HA -0.175 4.166 4.340 0.002 0.000 0.208 250 L C 2.664 179.828 176.870 0.490 0.000 1.085 250 L CA 1.308 56.286 54.840 0.230 0.000 0.755 250 L CB -0.398 41.644 42.059 -0.029 0.000 0.904 250 L HN 0.251 nan 8.230 nan 0.000 0.435 251 K N 0.258 120.908 120.400 0.416 0.000 2.026 251 K HA -0.175 4.145 4.320 0.002 0.000 0.208 251 K C 1.927 178.700 176.600 0.289 0.000 1.048 251 K CA 1.446 57.877 56.287 0.240 0.000 0.929 251 K CB 0.046 32.456 32.500 -0.150 0.000 0.713 251 K HN 0.279 nan 8.250 nan 0.000 0.439 252 N N 1.337 120.185 118.700 0.247 0.000 2.149 252 N HA -0.200 4.541 4.740 0.002 0.000 0.188 252 N C 1.624 177.255 175.510 0.202 0.000 1.019 252 N CA 1.122 54.344 53.050 0.286 0.000 0.857 252 N CB -0.177 38.447 38.487 0.228 0.000 0.997 252 N HN 0.306 nan 8.380 nan 0.000 0.426 253 K N -0.025 120.446 120.400 0.118 0.000 2.026 253 K HA -0.139 4.182 4.320 0.002 0.000 0.208 253 K C 1.453 177.920 176.600 -0.221 0.000 1.048 253 K CA 1.334 57.544 56.287 -0.129 0.000 0.929 253 K CB -0.149 32.174 32.500 -0.295 0.000 0.713 253 K HN 0.192 nan 8.250 nan 0.000 0.439 254 W N -1.096 120.382 121.300 0.296 0.000 3.003 254 W HA 0.085 4.745 4.660 0.001 0.000 0.257 254 W C 1.795 178.395 176.519 0.135 0.000 1.308 254 W CA -0.643 56.834 57.345 0.221 0.000 1.529 254 W CB 0.129 29.729 29.460 0.234 0.000 1.115 254 W HN 0.206 nan 8.180 nan 0.000 0.659 255 W N -2.271 119.026 121.300 -0.004 0.000 2.922 255 W HA -0.014 4.647 4.660 0.002 0.000 0.260 255 W C 1.318 177.576 176.519 -0.435 0.000 1.088 255 W CA 0.707 57.858 57.345 -0.322 0.000 1.694 255 W CB -0.502 28.395 29.460 -0.939 0.000 1.064 255 W HN -0.125 nan 8.180 nan 0.000 0.611 256 Y N -0.003 120.510 120.300 0.355 0.000 2.559 256 Y HA 0.058 4.609 4.550 0.002 0.000 0.279 256 Y C 1.921 177.883 175.900 0.103 0.000 1.117 256 Y CA -0.087 58.128 58.100 0.191 0.000 1.263 256 Y CB -1.110 37.450 38.460 0.167 0.000 1.230 256 Y HN -0.238 nan 8.280 nan 0.000 0.528 257 D N 1.236 121.755 120.400 0.198 0.000 2.158 257 D HA -0.148 4.493 4.640 0.002 0.000 0.197 257 D C 1.722 178.053 176.300 0.051 0.000 0.995 257 D CA 2.155 56.209 54.000 0.090 0.000 0.846 257 D CB -0.066 40.741 40.800 0.013 0.000 0.941 257 D HN 0.445 nan 8.370 nan 0.000 0.456 258 K N 0.742 121.166 120.400 0.040 0.000 2.618 258 K HA 0.445 4.766 4.320 0.002 0.000 0.207 258 K C 0.785 177.406 176.600 0.035 0.000 1.058 258 K CA 0.236 56.535 56.287 0.020 0.000 1.086 258 K CB -0.015 32.478 32.500 -0.012 0.000 0.827 258 K HN 0.197 nan 8.250 nan 0.000 0.481 259 G N 0.447 109.292 108.800 0.076 0.000 2.474 259 G HA2 0.203 4.164 3.960 0.002 0.000 0.233 259 G HA3 0.203 4.164 3.960 0.002 0.000 0.233 259 G C 0.288 175.206 174.900 0.031 0.000 1.278 259 G CA -0.105 45.036 45.100 0.069 0.000 0.861 259 G HN 0.588 nan 8.290 nan 0.000 0.567 260 E N 0.212 120.411 120.200 -0.001 0.000 2.498 260 E HA 0.077 4.428 4.350 0.002 0.000 0.203 260 E C 0.514 177.115 176.600 0.001 0.000 1.013 260 E CA -0.126 56.270 56.400 -0.006 0.000 0.927 260 E CB 0.602 30.285 29.700 -0.029 0.000 1.012 260 E HN 0.373 nan 8.360 nan 0.000 0.482 261 c N 1.355 119.964 118.600 0.013 0.000 2.548 261 c HA 0.546 5.117 4.570 0.002 0.000 0.297 261 c C 1.011 175.116 174.090 0.025 0.000 1.422 261 c CA -0.262 56.077 56.329 0.016 0.000 1.785 261 c CB -1.045 41.474 42.510 0.017 0.000 2.593 261 c HN 0.572 nan 8.230 nan 0.000 0.545 262 G N 0.000 108.816 108.800 0.026 0.000 5.446 262 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 262 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 262 G CA 0.000 45.115 45.100 0.024 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925