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 2iyp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAQANFGVVG MAVMGKNLAL NVESRGYTVA IYNRTTSKTE EVFKEHQDKN DATA SEQUENCE LVFTKTLEEF VGSLEKPRRI MLMVQAGAAT DATIKSLLPL LDIGDILIDG DATA SEQUENCE GNTHFPDTMR RNAELADSGI NFIGTGVSGG EKGALLGPSM MPGGQKEAYD DATA SEQUENCE LVAPIFEQIA AKAPQDGKPC VAYMGANGAG HYVKMVHNGI EYGDMQLIAE DATA SEQUENCE SYDLLKRILG LSNAEIQAIF EEWNEGELDS YLIEITKEVL KRKDDEGEGY DATA SEQUENCE IVDKILDKAG NKGTGKWTSE SALDLGVPLP LITESVFARY ISTYKDERVK DATA SEQUENCE ASKVLSGPAL DFSGDKKEVI EKIRKALYFS KIMSYAQGFA QLRKASEEFD DATA SEQUENCE WDLPYGTIAQ IWRAGCIIRA EFLQNITDAF DKDSELENLL LDDYFVDITK DATA SEQUENCE RYQEAVRDVV SLAVQAGTPI PTFTSAISYY DSYRSENLPA NLIQAQRDYF DATA SEQUENCE GAHTYERTDK AGIFHYDWYT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 A N 1.577 124.385 122.820 -0.020 0.000 2.993 2 A HA 0.219 4.538 4.320 -0.001 0.000 0.281 2 A C 0.810 178.385 177.584 -0.015 0.000 1.847 2 A CA 0.379 52.399 52.037 -0.029 0.000 1.470 2 A CB -0.168 18.814 19.000 -0.030 0.000 1.028 2 A HN 0.858 nan 8.150 nan 0.000 0.604 3 Q N 1.213 121.007 119.800 -0.011 0.000 2.387 3 Q HA 0.274 4.614 4.340 -0.001 0.000 0.208 3 Q C 1.128 177.141 176.000 0.021 0.000 0.935 3 Q CA 0.669 56.479 55.803 0.011 0.000 0.891 3 Q CB 0.238 28.991 28.738 0.025 0.000 1.007 3 Q HN 0.824 nan 8.270 nan 0.000 0.548 4 A N 0.618 123.443 122.820 0.007 0.000 2.371 4 A HA 0.127 4.447 4.320 -0.001 0.000 0.257 4 A C -0.088 177.520 177.584 0.040 0.000 1.089 4 A CA -0.157 51.899 52.037 0.031 0.000 0.794 4 A CB 0.228 19.229 19.000 0.002 0.000 1.029 4 A HN 0.420 nan 8.150 nan 0.000 0.488 5 N N -0.715 118.057 118.700 0.120 0.000 2.405 5 N HA 0.262 5.002 4.740 -0.001 0.000 0.175 5 N C -0.653 174.961 175.510 0.173 0.000 1.051 5 N CA 0.538 53.687 53.050 0.165 0.000 0.899 5 N CB 0.324 39.011 38.487 0.332 0.000 1.000 5 N HN 0.610 nan 8.380 nan 0.000 0.451 6 F N -0.658 119.261 119.950 -0.052 0.000 2.654 6 F HA 0.621 5.148 4.527 -0.000 0.000 0.308 6 F C -1.173 174.595 175.800 -0.054 0.000 1.108 6 F CA -0.844 57.108 58.000 -0.080 0.000 0.957 6 F CB 1.645 40.566 39.000 -0.132 0.000 1.309 6 F HN -0.173 nan 8.300 nan 0.000 0.446 7 G N 2.374 110.858 108.800 -0.528 0.000 2.719 7 G HA2 0.589 4.549 3.960 -0.001 0.000 0.298 7 G HA3 0.589 4.549 3.960 -0.001 0.000 0.298 7 G C -2.442 172.443 174.900 -0.025 0.000 1.433 7 G CA -0.737 44.242 45.100 -0.202 0.000 1.034 7 G HN 0.581 nan 8.290 nan 0.000 0.517 8 V N 2.268 122.351 119.914 0.281 0.000 2.409 8 V HA 0.438 4.557 4.120 -0.001 0.000 0.291 8 V C 0.008 176.193 176.094 0.151 0.000 1.020 8 V CA -0.764 61.664 62.300 0.213 0.000 0.848 8 V CB 1.520 33.471 31.823 0.213 0.000 0.990 8 V HN 0.581 nan 8.190 nan 0.000 0.430 9 V N 3.605 123.548 119.914 0.049 0.000 2.439 9 V HA 0.843 4.963 4.120 -0.001 0.000 0.282 9 V C 0.711 176.776 176.094 -0.048 0.000 1.039 9 V CA 0.359 62.605 62.300 -0.090 0.000 0.913 9 V CB 0.971 32.744 31.823 -0.084 0.000 0.983 9 V HN 1.302 nan 8.190 nan 0.000 0.460 10 G N 5.668 114.400 108.800 -0.113 0.000 3.055 10 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.654 10 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.654 10 G C -0.419 174.448 174.900 -0.055 0.000 1.134 10 G CA -0.697 44.349 45.100 -0.089 0.000 1.049 10 G HN 0.452 nan 8.290 nan 0.000 0.458 11 M N 1.710 121.266 119.600 -0.074 0.000 2.859 11 M HA 0.391 4.870 4.480 -0.001 0.000 0.297 11 M C 1.254 177.548 176.300 -0.009 0.000 1.268 11 M CA 0.209 55.493 55.300 -0.026 0.000 1.003 11 M CB -0.158 32.428 32.600 -0.024 0.000 1.308 11 M HN 0.889 nan 8.290 nan 0.000 0.502 12 A N 0.405 123.218 122.820 -0.012 0.000 2.260 12 A HA 0.342 4.662 4.320 -0.001 0.000 0.278 12 A C 1.558 179.149 177.584 0.011 0.000 1.269 12 A CA -0.267 51.769 52.037 -0.001 0.000 0.824 12 A CB 0.074 19.071 19.000 -0.006 0.000 1.238 12 A HN 0.178 nan 8.150 nan 0.000 0.507 13 V N -0.505 119.416 119.914 0.012 0.000 2.250 13 V HA -0.289 3.831 4.120 -0.001 0.000 0.250 13 V C 2.397 178.500 176.094 0.015 0.000 1.060 13 V CA 2.826 65.136 62.300 0.016 0.000 1.030 13 V CB -0.623 31.208 31.823 0.013 0.000 0.643 13 V HN 0.711 nan 8.190 nan 0.000 0.445 14 M N -0.232 119.375 119.600 0.011 0.000 2.077 14 M HA -0.017 4.462 4.480 -0.001 0.000 0.261 14 M C 2.352 178.663 176.300 0.019 0.000 1.070 14 M CA 2.103 57.408 55.300 0.009 0.000 1.125 14 M CB -2.109 30.495 32.600 0.006 0.000 1.339 14 M HN 0.458 nan 8.290 nan 0.000 0.409 15 G N 0.124 108.939 108.800 0.025 0.000 2.418 15 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.217 15 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.217 15 G C 1.736 176.664 174.900 0.047 0.000 1.158 15 G CA 1.217 46.341 45.100 0.040 0.000 0.771 15 G HN 0.453 nan 8.290 nan 0.000 0.545 16 K N 0.483 120.904 120.400 0.035 0.000 1.980 16 K HA -0.205 4.115 4.320 -0.001 0.000 0.223 16 K C 2.414 179.026 176.600 0.020 0.000 1.052 16 K CA 1.773 58.083 56.287 0.039 0.000 0.974 16 K CB -0.350 32.178 32.500 0.046 0.000 0.734 16 K HN 0.228 nan 8.250 nan 0.000 0.447 17 N N 0.954 119.661 118.700 0.011 0.000 2.061 17 N HA -0.227 4.513 4.740 -0.001 0.000 0.193 17 N C 1.994 177.502 175.510 -0.004 0.000 1.030 17 N CA 1.472 54.519 53.050 -0.006 0.000 0.856 17 N CB -0.429 38.057 38.487 -0.001 0.000 1.023 17 N HN 0.162 nan 8.380 nan 0.000 0.424 18 L N 1.518 122.748 121.223 0.011 0.000 1.997 18 L HA -0.212 4.127 4.340 -0.001 0.000 0.216 18 L C 2.349 179.244 176.870 0.042 0.000 1.074 18 L CA 1.937 56.788 54.840 0.018 0.000 0.763 18 L CB -0.685 41.402 42.059 0.047 0.000 0.890 18 L HN 0.159 nan 8.230 nan 0.000 0.434 19 A N -1.133 121.737 122.820 0.084 0.000 2.024 19 A HA -0.185 4.135 4.320 -0.001 0.000 0.220 19 A C 2.239 179.853 177.584 0.050 0.000 1.164 19 A CA 1.983 54.087 52.037 0.113 0.000 0.643 19 A CB -0.770 18.310 19.000 0.133 0.000 0.806 19 A HN 0.528 nan 8.150 nan 0.000 0.451 20 L N -0.840 120.380 121.223 -0.006 0.000 2.127 20 L HA -0.106 4.234 4.340 -0.001 0.000 0.203 20 L C 2.575 179.430 176.870 -0.024 0.000 1.080 20 L CA 0.946 55.756 54.840 -0.050 0.000 0.768 20 L CB -0.554 41.432 42.059 -0.121 0.000 0.924 20 L HN 0.473 nan 8.230 nan 0.000 0.444 21 N N 0.843 119.528 118.700 -0.025 0.000 2.007 21 N HA -0.191 4.549 4.740 -0.001 0.000 0.197 21 N C 1.795 177.288 175.510 -0.030 0.000 1.050 21 N CA 2.012 55.044 53.050 -0.030 0.000 0.856 21 N CB -0.298 38.160 38.487 -0.048 0.000 1.050 21 N HN 0.036 nan 8.380 nan 0.000 0.423 22 V N 1.843 121.715 119.914 -0.070 0.000 2.324 22 V HA -0.183 3.936 4.120 -0.001 0.000 0.250 22 V C 2.613 178.734 176.094 0.046 0.000 1.060 22 V CA 1.887 64.107 62.300 -0.134 0.000 1.042 22 V CB -0.632 31.014 31.823 -0.296 0.000 0.650 22 V HN 0.422 nan 8.190 nan 0.000 0.450 23 E N 0.822 121.064 120.200 0.070 0.000 2.077 23 E HA -0.205 4.145 4.350 -0.001 0.000 0.193 23 E C 2.445 179.104 176.600 0.099 0.000 0.989 23 E CA 1.767 58.234 56.400 0.111 0.000 0.800 23 E CB -0.202 29.543 29.700 0.075 0.000 0.746 23 E HN 0.754 nan 8.360 nan 0.000 0.452 24 S N 0.247 115.983 115.700 0.060 0.000 2.469 24 S HA -0.055 4.415 4.470 -0.001 0.000 0.238 24 S C 1.490 176.125 174.600 0.058 0.000 0.998 24 S CA 0.363 58.590 58.200 0.045 0.000 0.957 24 S CB -0.133 63.081 63.200 0.022 0.000 0.764 24 S HN 0.109 nan 8.310 nan 0.000 0.514 25 R N 1.275 121.844 120.500 0.115 0.000 2.310 25 R HA 0.295 4.634 4.340 -0.001 0.000 0.202 25 R C 1.358 177.683 176.300 0.041 0.000 0.933 25 R CA 0.375 56.559 56.100 0.140 0.000 1.054 25 R CB -1.218 29.250 30.300 0.280 0.000 0.985 25 R HN 0.636 nan 8.270 nan 0.000 0.489 26 G N 0.957 109.779 108.800 0.035 0.000 2.325 26 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.248 26 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.248 26 G C -0.628 174.147 174.900 -0.207 0.000 1.108 26 G CA -0.237 44.807 45.100 -0.092 0.000 0.881 26 G HN 0.317 nan 8.290 nan 0.000 0.494 27 Y N -0.784 119.524 120.300 0.013 0.000 2.659 27 Y HA 0.778 5.328 4.550 0.000 0.000 0.333 27 Y C 0.881 176.812 175.900 0.051 0.000 1.064 27 Y CA -0.318 57.800 58.100 0.029 0.000 1.141 27 Y CB 1.841 40.317 38.460 0.027 0.000 1.316 27 Y HN 0.384 nan 8.280 nan 0.000 0.509 28 T N -0.933 113.765 114.554 0.240 0.000 2.794 28 T HA 0.704 5.054 4.350 -0.001 0.000 0.280 28 T C -1.271 173.541 174.700 0.186 0.000 0.987 28 T CA -0.670 61.536 62.100 0.178 0.000 0.993 28 T CB 0.779 69.725 68.868 0.130 0.000 0.939 28 T HN 0.363 nan 8.240 nan 0.000 0.449 29 V N 3.119 123.141 119.914 0.180 0.000 2.349 29 V HA 0.668 4.788 4.120 -0.001 0.000 0.284 29 V C 0.819 177.018 176.094 0.175 0.000 1.014 29 V CA -1.226 61.191 62.300 0.194 0.000 0.826 29 V CB 0.723 32.676 31.823 0.217 0.000 1.009 29 V HN 1.309 nan 8.190 nan 0.000 0.431 30 A N 6.501 129.391 122.820 0.116 0.000 2.567 30 A HA 0.474 4.794 4.320 -0.001 0.000 0.240 30 A C 0.094 177.865 177.584 0.312 0.000 1.053 30 A CA 0.330 52.445 52.037 0.130 0.000 0.755 30 A CB -0.260 18.646 19.000 -0.157 0.000 0.978 30 A HN 1.091 nan 8.150 nan 0.000 0.507 31 I N 0.742 121.493 120.570 0.302 0.000 2.420 31 I HA 0.560 4.730 4.170 -0.001 0.000 0.282 31 I C -0.841 175.358 176.117 0.136 0.000 1.019 31 I CA -0.761 60.682 61.300 0.240 0.000 1.130 31 I CB 1.020 39.123 38.000 0.173 0.000 1.262 31 I HN 0.582 nan 8.210 nan 0.000 0.454 32 Y N 5.833 126.026 120.300 -0.177 0.000 2.420 32 Y HA 0.660 5.209 4.550 -0.001 0.000 0.334 32 Y C -0.821 174.882 175.900 -0.328 0.000 1.094 32 Y CA -0.652 57.175 58.100 -0.455 0.000 1.126 32 Y CB 1.835 39.671 38.460 -1.041 0.000 1.217 32 Y HN 0.812 nan 8.280 nan 0.000 0.462 33 N N 2.920 120.827 118.700 -1.323 0.000 2.371 33 N HA 0.220 4.960 4.740 -0.001 0.000 0.280 33 N C 0.327 175.007 175.510 -1.384 0.000 1.084 33 N CA -0.741 51.678 53.050 -1.052 0.000 0.892 33 N CB 1.346 39.562 38.487 -0.453 0.000 1.653 33 N HN 0.677 nan 8.380 nan 0.000 0.480 34 R N 1.594 121.590 120.500 -0.838 0.000 2.103 34 R HA -0.064 4.276 4.340 -0.001 0.000 0.242 34 R C -0.436 175.725 176.300 -0.232 0.000 1.142 34 R CA 1.692 57.582 56.100 -0.350 0.000 0.960 34 R CB -0.844 29.404 30.300 -0.087 0.000 0.858 34 R HN 0.656 nan 8.270 nan 0.000 0.439 35 T N 2.196 116.623 114.554 -0.212 0.000 3.945 35 T HA 0.101 4.451 4.350 -0.001 0.000 0.306 35 T C 0.789 175.418 174.700 -0.119 0.000 1.475 35 T CA 0.343 62.373 62.100 -0.118 0.000 1.177 35 T CB 0.583 69.407 68.868 -0.072 0.000 1.272 35 T HN 0.325 nan 8.240 nan 0.000 0.930 36 T N 2.176 116.660 114.554 -0.117 0.000 2.908 36 T HA -0.323 4.027 4.350 -0.001 0.000 0.242 36 T C 2.262 176.991 174.700 0.048 0.000 1.094 36 T CA 2.418 64.496 62.100 -0.037 0.000 1.140 36 T CB -0.844 68.051 68.868 0.046 0.000 0.807 36 T HN 0.644 nan 8.240 nan 0.000 0.500 37 S N 1.184 116.908 115.700 0.039 0.000 2.380 37 S HA -0.179 4.291 4.470 -0.001 0.000 0.229 37 S C 1.956 176.598 174.600 0.069 0.000 1.043 37 S CA 1.721 59.957 58.200 0.060 0.000 1.038 37 S CB -0.295 62.923 63.200 0.031 0.000 0.872 37 S HN 0.583 nan 8.310 nan 0.000 0.456 38 K N 0.526 120.944 120.400 0.030 0.000 2.167 38 K HA 0.052 4.372 4.320 -0.001 0.000 0.203 38 K C 2.383 179.030 176.600 0.079 0.000 1.052 38 K CA 1.204 57.514 56.287 0.037 0.000 0.956 38 K CB -0.322 32.176 32.500 -0.004 0.000 0.735 38 K HN 0.280 nan 8.250 nan 0.000 0.451 39 T N 0.974 115.561 114.554 0.054 0.000 2.607 39 T HA -0.231 4.119 4.350 -0.001 0.000 0.267 39 T C 1.691 176.637 174.700 0.409 0.000 1.049 39 T CA 1.629 63.800 62.100 0.117 0.000 1.162 39 T CB -0.224 68.571 68.868 -0.122 0.000 0.863 39 T HN 0.356 nan 8.240 nan 0.000 0.424 40 E N 0.581 121.094 120.200 0.521 0.000 2.153 40 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 40 E C 2.249 178.999 176.600 0.249 0.000 0.988 40 E CA 0.898 57.552 56.400 0.423 0.000 0.811 40 E CB -0.031 29.813 29.700 0.239 0.000 0.746 40 E HN 0.563 nan 8.360 nan 0.000 0.466 41 E N -0.171 120.138 120.200 0.182 0.000 2.208 41 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 41 E C 1.944 178.619 176.600 0.126 0.000 0.988 41 E CA 0.556 57.023 56.400 0.112 0.000 0.828 41 E CB 0.302 30.046 29.700 0.074 0.000 0.763 41 E HN 0.165 nan 8.360 nan 0.000 0.478 42 V N 0.197 120.231 119.914 0.199 0.000 2.446 42 V HA -0.133 3.987 4.120 -0.001 0.000 0.244 42 V C 1.835 178.118 176.094 0.316 0.000 1.039 42 V CA 1.179 63.632 62.300 0.255 0.000 1.045 42 V CB -0.379 31.588 31.823 0.239 0.000 0.681 42 V HN 0.334 nan 8.190 nan 0.000 0.459 43 F N 1.630 121.703 119.950 0.206 0.000 2.102 43 F HA -0.157 4.370 4.527 -0.001 0.000 0.298 43 F C 2.310 178.163 175.800 0.088 0.000 1.105 43 F CA 2.478 60.589 58.000 0.185 0.000 1.239 43 F CB -0.441 38.695 39.000 0.227 0.000 0.991 43 F HN 0.089 nan 8.300 nan 0.000 0.474 44 K N 0.848 121.252 120.400 0.007 0.000 2.032 44 K HA -0.247 4.072 4.320 -0.001 0.000 0.209 44 K C 2.209 178.688 176.600 -0.201 0.000 1.048 44 K CA 2.032 58.228 56.287 -0.151 0.000 0.927 44 K CB -0.619 31.854 32.500 -0.044 0.000 0.712 44 K HN 0.550 nan 8.250 nan 0.000 0.441 45 E N -0.508 119.593 120.200 -0.164 0.000 2.028 45 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 45 E C 0.151 176.534 176.600 -0.361 0.000 0.988 45 E CA 0.920 57.147 56.400 -0.288 0.000 0.799 45 E CB -0.109 29.362 29.700 -0.381 0.000 0.755 45 E HN 0.433 nan 8.360 nan 0.000 0.447 46 H N 1.315 120.340 119.070 -0.075 0.000 2.799 46 H HA 0.108 4.663 4.556 -0.001 0.000 0.225 46 H C 0.853 176.082 175.328 -0.165 0.000 1.904 46 H CA -0.119 55.889 56.048 -0.067 0.000 1.344 46 H CB 0.678 30.445 29.762 0.009 0.000 1.744 46 H HN 0.314 nan 8.280 nan 0.000 0.542 47 Q N 1.069 120.756 119.800 -0.187 0.000 2.049 47 Q HA -0.110 4.230 4.340 -0.001 0.000 0.198 47 Q C 1.566 177.493 176.000 -0.121 0.000 0.971 47 Q CA 1.108 56.727 55.803 -0.307 0.000 0.833 47 Q CB 0.150 28.721 28.738 -0.278 0.000 0.896 47 Q HN 0.724 nan 8.270 nan 0.000 0.434 48 D N 0.836 121.206 120.400 -0.050 0.000 2.220 48 D HA -0.172 4.468 4.640 -0.001 0.000 0.198 48 D C 0.387 176.709 176.300 0.038 0.000 1.001 48 D CA 1.170 55.171 54.000 0.002 0.000 0.875 48 D CB -0.171 40.638 40.800 0.016 0.000 0.921 48 D HN 0.102 nan 8.370 nan 0.000 0.454 49 K N 0.592 121.032 120.400 0.066 0.000 2.102 49 K HA 0.228 4.548 4.320 -0.001 0.000 0.244 49 K C 0.001 176.672 176.600 0.117 0.000 1.021 49 K CA -0.557 55.783 56.287 0.088 0.000 0.913 49 K CB 0.122 32.681 32.500 0.097 0.000 1.062 49 K HN -0.010 nan 8.250 nan 0.000 0.485 50 N N 0.831 119.606 118.700 0.125 0.000 3.052 50 N HA 0.148 4.888 4.740 -0.001 0.000 0.302 50 N C -0.821 174.806 175.510 0.194 0.000 1.332 50 N CA -0.116 53.024 53.050 0.150 0.000 1.129 50 N CB -0.186 38.372 38.487 0.118 0.000 1.436 50 N HN 0.140 nan 8.380 nan 0.000 0.536 51 L N 0.628 122.010 121.223 0.265 0.000 2.305 51 L HA 0.329 4.669 4.340 -0.001 0.000 0.281 51 L C -0.031 177.041 176.870 0.337 0.000 1.085 51 L CA -0.861 54.169 54.840 0.317 0.000 0.813 51 L CB 1.110 43.403 42.059 0.391 0.000 1.157 51 L HN 0.003 nan 8.230 nan 0.000 0.436 52 V N 4.195 124.232 119.914 0.206 0.000 2.348 52 V HA 0.128 4.247 4.120 -0.001 0.000 0.270 52 V C -0.076 176.058 176.094 0.066 0.000 1.037 52 V CA -0.392 61.972 62.300 0.107 0.000 0.872 52 V CB 0.666 32.534 31.823 0.073 0.000 1.002 52 V HN 0.422 nan 8.190 nan 0.000 0.464 53 F N 6.248 126.006 119.950 -0.320 0.000 2.467 53 F HA 0.569 5.096 4.527 -0.001 0.000 0.362 53 F C 0.646 176.369 175.800 -0.130 0.000 1.090 53 F CA -0.092 57.719 58.000 -0.316 0.000 1.202 53 F CB 0.757 39.274 39.000 -0.804 0.000 1.113 53 F HN 0.600 nan 8.300 nan 0.000 0.541 54 T N 2.925 117.092 114.554 -0.644 0.000 2.916 54 T HA 0.449 4.798 4.350 -0.001 0.000 0.292 54 T C 0.073 174.388 174.700 -0.641 0.000 1.064 54 T CA -0.562 61.283 62.100 -0.425 0.000 1.011 54 T CB 2.211 71.082 68.868 0.005 0.000 1.152 54 T HN 0.775 nan 8.240 nan 0.000 0.510 55 K N -0.526 119.730 120.400 -0.240 0.000 2.504 55 K HA 0.213 4.533 4.320 -0.001 0.000 0.203 55 K C 0.710 177.383 176.600 0.122 0.000 1.350 55 K CA -0.063 56.176 56.287 -0.080 0.000 0.953 55 K CB 0.353 32.860 32.500 0.011 0.000 1.243 55 K HN 0.702 nan 8.250 nan 0.000 0.534 56 T N -1.032 113.529 114.554 0.012 0.000 2.888 56 T HA 0.396 4.746 4.350 -0.001 0.000 0.284 56 T C 1.186 175.695 174.700 -0.319 0.000 1.017 56 T CA -0.858 61.187 62.100 -0.091 0.000 1.022 56 T CB 1.803 70.640 68.868 -0.051 0.000 1.013 56 T HN 0.059 nan 8.240 nan 0.000 0.465 57 L N 1.332 122.212 121.223 -0.572 0.000 2.043 57 L HA -0.126 4.214 4.340 -0.001 0.000 0.212 57 L C 2.734 179.508 176.870 -0.160 0.000 1.075 57 L CA 1.728 56.246 54.840 -0.537 0.000 0.752 57 L CB -0.550 41.236 42.059 -0.455 0.000 0.891 57 L HN 0.742 nan 8.230 nan 0.000 0.432 58 E N -0.459 119.672 120.200 -0.114 0.000 2.110 58 E HA -0.236 4.113 4.350 -0.001 0.000 0.193 58 E C 1.936 178.517 176.600 -0.032 0.000 0.988 58 E CA 1.147 57.514 56.400 -0.054 0.000 0.804 58 E CB -0.054 29.619 29.700 -0.044 0.000 0.745 58 E HN 0.461 nan 8.360 nan 0.000 0.458 59 E N -0.074 120.110 120.200 -0.027 0.000 1.996 59 E HA -0.231 4.119 4.350 -0.001 0.000 0.197 59 E C 1.762 178.372 176.600 0.017 0.000 1.002 59 E CA 1.121 57.519 56.400 -0.004 0.000 0.840 59 E CB -0.322 29.379 29.700 0.002 0.000 0.786 59 E HN 0.216 nan 8.360 nan 0.000 0.469 60 F N 0.985 120.855 119.950 -0.134 0.000 2.064 60 F HA -0.371 4.155 4.527 -0.000 0.000 0.293 60 F C 2.022 177.759 175.800 -0.106 0.000 1.086 60 F CA 2.274 60.201 58.000 -0.122 0.000 1.242 60 F CB -0.646 38.251 39.000 -0.171 0.000 0.970 60 F HN 0.008 nan 8.300 nan 0.000 0.494 61 V N 0.295 120.182 119.914 -0.045 0.000 2.427 61 V HA -0.211 3.909 4.120 -0.001 0.000 0.248 61 V C 2.709 178.719 176.094 -0.140 0.000 1.051 61 V CA 1.879 64.096 62.300 -0.138 0.000 1.048 61 V CB -1.544 30.263 31.823 -0.026 0.000 0.666 61 V HN 0.623 nan 8.190 nan 0.000 0.456 62 G N -0.096 108.650 108.800 -0.089 0.000 2.408 62 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 62 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 62 G C 1.669 176.516 174.900 -0.088 0.000 1.150 62 G CA 1.099 46.155 45.100 -0.072 0.000 0.776 62 G HN 0.647 nan 8.290 nan 0.000 0.542 63 S N -0.367 115.266 115.700 -0.112 0.000 2.720 63 S HA 0.353 4.822 4.470 -0.001 0.000 0.222 63 S C 0.515 175.027 174.600 -0.147 0.000 0.958 63 S CA -0.376 57.761 58.200 -0.106 0.000 0.943 63 S CB -0.391 62.763 63.200 -0.078 0.000 0.779 63 S HN 0.131 nan 8.310 nan 0.000 0.526 64 L N 2.517 123.627 121.223 -0.187 0.000 2.307 64 L HA 0.449 4.789 4.340 -0.001 0.000 0.284 64 L C 0.214 177.021 176.870 -0.105 0.000 1.023 64 L CA -0.924 53.806 54.840 -0.182 0.000 0.810 64 L CB 1.588 43.472 42.059 -0.292 0.000 1.231 64 L HN 0.375 nan 8.230 nan 0.000 0.423 65 E N 3.170 123.333 120.200 -0.062 0.000 2.413 65 E HA 0.118 4.468 4.350 -0.001 0.000 0.263 65 E C -1.020 175.556 176.600 -0.040 0.000 1.015 65 E CA -0.322 56.058 56.400 -0.034 0.000 0.916 65 E CB 0.649 30.347 29.700 -0.003 0.000 0.947 65 E HN 0.366 nan 8.360 nan 0.000 0.440 66 K N 3.621 124.001 120.400 -0.032 0.000 2.172 66 K HA 0.306 4.626 4.320 -0.001 0.000 0.276 66 K C -2.223 174.363 176.600 -0.022 0.000 1.013 66 K CA -1.878 54.389 56.287 -0.033 0.000 0.913 66 K CB 0.811 33.293 32.500 -0.031 0.000 1.055 66 K HN 0.490 nan 8.250 nan 0.000 0.461 67 P HA 0.154 nan 4.420 nan 0.000 0.281 67 P C -0.912 176.361 177.300 -0.045 0.000 1.252 67 P CA -0.484 62.596 63.100 -0.034 0.000 0.778 67 P CB 0.622 32.304 31.700 -0.031 0.000 0.895 68 R N 2.698 123.160 120.500 -0.065 0.000 2.537 68 R HA 0.301 4.640 4.340 -0.001 0.000 0.280 68 R C 0.188 176.423 176.300 -0.109 0.000 1.058 68 R CA -0.095 55.943 56.100 -0.103 0.000 1.057 68 R CB 0.510 30.730 30.300 -0.132 0.000 0.973 68 R HN 0.407 nan 8.270 nan 0.000 0.438 69 R N 3.003 123.411 120.500 -0.154 0.000 2.388 69 R HA 0.386 4.726 4.340 -0.001 0.000 0.314 69 R C -0.712 175.312 176.300 -0.459 0.000 0.959 69 R CA -0.446 55.541 56.100 -0.189 0.000 0.851 69 R CB 1.121 31.411 30.300 -0.016 0.000 1.168 69 R HN 0.451 nan 8.270 nan 0.000 0.472 70 I N 3.160 123.535 120.570 -0.326 0.000 2.465 70 I HA 0.404 4.573 4.170 -0.001 0.000 0.291 70 I C -0.442 175.550 176.117 -0.209 0.000 1.014 70 I CA -0.565 60.564 61.300 -0.284 0.000 1.093 70 I CB 2.060 40.035 38.000 -0.041 0.000 1.267 70 I HN 0.463 nan 8.210 nan 0.000 0.431 71 M N 7.140 126.611 119.600 -0.215 0.000 2.142 71 M HA 0.509 4.989 4.480 -0.001 0.000 0.299 71 M C -1.849 174.489 176.300 0.063 0.000 0.960 71 M CA -0.674 54.619 55.300 -0.012 0.000 0.920 71 M CB 1.121 33.800 32.600 0.131 0.000 1.541 71 M HN 0.336 nan 8.290 nan 0.000 0.429 72 L N 6.004 127.275 121.223 0.079 0.000 2.305 72 L HA 0.430 4.770 4.340 -0.001 0.000 0.281 72 L C -0.239 176.675 176.870 0.073 0.000 1.085 72 L CA 0.295 55.181 54.840 0.076 0.000 0.813 72 L CB 1.226 43.337 42.059 0.088 0.000 1.157 72 L HN 0.717 nan 8.230 nan 0.000 0.436 73 M N 5.144 124.777 119.600 0.055 0.000 2.746 73 M HA 0.319 4.799 4.480 -0.001 0.000 0.209 73 M C -0.754 175.565 176.300 0.031 0.000 1.077 73 M CA -0.314 55.014 55.300 0.046 0.000 0.695 73 M CB 0.590 33.215 32.600 0.041 0.000 1.416 73 M HN 0.310 nan 8.290 nan 0.000 0.459 74 V N -1.195 118.742 119.914 0.037 0.000 2.769 74 V HA 0.551 4.670 4.120 -0.001 0.000 0.312 74 V C 0.260 176.375 176.094 0.035 0.000 1.058 74 V CA -1.044 61.272 62.300 0.027 0.000 0.952 74 V CB 1.857 33.695 31.823 0.025 0.000 1.019 74 V HN 0.684 nan 8.190 nan 0.000 0.445 75 Q N 1.600 121.416 119.800 0.027 0.000 2.326 75 Q HA 0.277 4.617 4.340 -0.001 0.000 0.314 75 Q C 0.247 176.277 176.000 0.051 0.000 1.091 75 Q CA 0.444 56.267 55.803 0.034 0.000 0.974 75 Q CB 0.805 29.557 28.738 0.023 0.000 1.220 75 Q HN 1.212 nan 8.270 nan 0.000 0.398 76 A N 3.095 125.959 122.820 0.072 0.000 2.322 76 A HA 0.634 4.953 4.320 -0.001 0.000 0.269 76 A C 0.750 178.397 177.584 0.105 0.000 1.094 76 A CA 0.531 52.629 52.037 0.103 0.000 0.807 76 A CB 0.417 19.525 19.000 0.179 0.000 1.047 76 A HN 1.251 nan 8.150 nan 0.000 0.487 77 G N 0.161 109.012 108.800 0.086 0.000 2.603 77 G HA2 0.137 4.096 3.960 -0.001 0.000 0.245 77 G HA3 0.137 4.096 3.960 -0.001 0.000 0.245 77 G C 1.349 176.274 174.900 0.041 0.000 1.195 77 G CA 1.289 46.429 45.100 0.067 0.000 0.953 77 G HN 2.019 nan 8.290 nan 0.000 0.566 78 A N 0.015 122.858 122.820 0.038 0.000 1.884 78 A HA 0.157 4.477 4.320 -0.001 0.000 0.219 78 A C 3.120 180.719 177.584 0.025 0.000 1.197 78 A CA 4.245 56.297 52.037 0.026 0.000 0.637 78 A CB -1.349 17.665 19.000 0.024 0.000 0.827 78 A HN 2.459 nan 8.150 nan 0.000 0.450 79 A N -1.578 121.259 122.820 0.030 0.000 1.948 79 A HA -0.161 4.159 4.320 -0.001 0.000 0.220 79 A C 2.309 179.912 177.584 0.031 0.000 1.177 79 A CA 2.617 54.670 52.037 0.027 0.000 0.636 79 A CB -1.216 17.800 19.000 0.027 0.000 0.815 79 A HN 0.493 nan 8.150 nan 0.000 0.449 80 T N -0.421 114.156 114.554 0.038 0.000 2.894 80 T HA -0.058 4.292 4.350 -0.001 0.000 0.258 80 T C 1.519 176.243 174.700 0.041 0.000 1.043 80 T CA 1.027 63.155 62.100 0.047 0.000 1.141 80 T CB -0.351 68.551 68.868 0.057 0.000 0.873 80 T HN 0.465 nan 8.240 nan 0.000 0.449 81 D N 1.948 122.364 120.400 0.027 0.000 2.126 81 D HA -0.120 4.519 4.640 -0.001 0.000 0.190 81 D C 2.332 178.637 176.300 0.009 0.000 1.001 81 D CA 1.541 55.547 54.000 0.011 0.000 0.841 81 D CB -0.467 40.333 40.800 -0.000 0.000 0.949 81 D HN 0.407 nan 8.370 nan 0.000 0.446 82 A N 0.381 123.208 122.820 0.012 0.000 1.930 82 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 82 A C 2.402 179.994 177.584 0.013 0.000 1.175 82 A CA 2.111 54.154 52.037 0.009 0.000 0.627 82 A CB -0.869 18.138 19.000 0.011 0.000 0.815 82 A HN 0.227 nan 8.150 nan 0.000 0.443 83 T N 0.368 114.936 114.554 0.024 0.000 2.720 83 T HA -0.118 4.231 4.350 -0.001 0.000 0.268 83 T C 1.738 176.453 174.700 0.026 0.000 1.037 83 T CA 1.686 63.803 62.100 0.029 0.000 1.144 83 T CB -0.397 68.496 68.868 0.042 0.000 0.864 83 T HN 0.438 nan 8.240 nan 0.000 0.444 84 I N 0.357 120.948 120.570 0.035 0.000 2.439 84 I HA -0.067 4.102 4.170 -0.001 0.000 0.251 84 I C 2.591 178.712 176.117 0.006 0.000 1.139 84 I CA 0.991 62.313 61.300 0.037 0.000 1.438 84 I CB -0.211 37.819 38.000 0.050 0.000 1.085 84 I HN 0.126 nan 8.210 nan 0.000 0.427 85 K N 0.805 121.203 120.400 -0.004 0.000 2.025 85 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 85 K C 2.318 178.910 176.600 -0.015 0.000 1.049 85 K CA 1.716 57.994 56.287 -0.015 0.000 0.933 85 K CB 0.013 32.504 32.500 -0.015 0.000 0.714 85 K HN 0.191 nan 8.250 nan 0.000 0.438 86 S N 1.519 117.211 115.700 -0.013 0.000 2.372 86 S HA -0.195 4.275 4.470 -0.001 0.000 0.227 86 S C 1.796 176.380 174.600 -0.026 0.000 1.044 86 S CA 1.226 59.412 58.200 -0.023 0.000 1.050 86 S CB -0.312 62.870 63.200 -0.031 0.000 0.901 86 S HN 0.175 nan 8.310 nan 0.000 0.447 87 L N 1.227 122.441 121.223 -0.016 0.000 2.027 87 L HA 0.042 4.382 4.340 -0.001 0.000 0.206 87 L C 2.044 178.913 176.870 -0.001 0.000 1.074 87 L CA 1.332 56.169 54.840 -0.004 0.000 0.745 87 L CB -1.368 40.706 42.059 0.025 0.000 0.898 87 L HN 0.201 nan 8.230 nan 0.000 0.433 88 L N 0.169 121.391 121.223 -0.002 0.000 2.010 88 L HA -0.231 4.109 4.340 -0.001 0.000 0.219 88 L C -0.073 176.790 176.870 -0.012 0.000 1.077 88 L CA 2.370 57.206 54.840 -0.007 0.000 0.773 88 L CB -2.741 39.305 42.059 -0.021 0.000 0.892 88 L HN 0.218 nan 8.230 nan 0.000 0.436 89 P HA -0.169 nan 4.420 nan 0.000 0.214 89 P C 1.949 179.239 177.300 -0.017 0.000 1.163 89 P CA 0.987 64.076 63.100 -0.017 0.000 0.889 89 P CB -0.105 31.584 31.700 -0.019 0.000 0.790 90 L N -2.444 118.768 121.223 -0.018 0.000 2.456 90 L HA -0.132 4.208 4.340 -0.001 0.000 0.225 90 L C 1.164 178.023 176.870 -0.019 0.000 1.142 90 L CA 1.205 56.033 54.840 -0.020 0.000 0.796 90 L CB -1.696 40.349 42.059 -0.022 0.000 0.920 90 L HN -0.006 nan 8.230 nan 0.000 0.446 91 L N -1.349 119.866 121.223 -0.014 0.000 2.387 91 L HA 0.370 4.710 4.340 -0.001 0.000 0.266 91 L C 0.088 176.949 176.870 -0.015 0.000 1.059 91 L CA -0.201 54.631 54.840 -0.014 0.000 0.801 91 L CB 0.898 42.956 42.059 -0.002 0.000 1.223 91 L HN -0.083 nan 8.230 nan 0.000 0.456 92 D N 0.717 121.106 120.400 -0.018 0.000 2.342 92 D HA 0.383 5.023 4.640 -0.001 0.000 0.243 92 D C -0.046 176.246 176.300 -0.012 0.000 1.019 92 D CA -0.423 53.567 54.000 -0.017 0.000 0.864 92 D CB 2.062 42.850 40.800 -0.021 0.000 1.315 92 D HN 0.255 nan 8.370 nan 0.000 0.468 93 I N 1.405 121.969 120.570 -0.010 0.000 2.943 93 I HA -0.023 4.147 4.170 -0.001 0.000 0.296 93 I C 1.555 177.666 176.117 -0.010 0.000 1.220 93 I CA 1.039 62.335 61.300 -0.007 0.000 1.409 93 I CB -0.400 37.595 38.000 -0.008 0.000 1.374 93 I HN 0.802 nan 8.210 nan 0.000 0.545 94 G N 4.346 113.142 108.800 -0.007 0.000 2.253 94 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.209 94 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.209 94 G C 0.021 174.913 174.900 -0.014 0.000 0.997 94 G CA -0.406 44.688 45.100 -0.011 0.000 0.640 94 G HN 0.570 nan 8.290 nan 0.000 0.496 95 D N 0.199 120.592 120.400 -0.013 0.000 2.362 95 D HA 0.540 5.179 4.640 -0.001 0.000 0.238 95 D C 0.598 176.896 176.300 -0.004 0.000 1.212 95 D CA 0.488 54.477 54.000 -0.018 0.000 0.902 95 D CB 0.774 41.563 40.800 -0.018 0.000 1.180 95 D HN 0.313 nan 8.370 nan 0.000 0.445 96 I N 1.377 121.937 120.570 -0.016 0.000 2.410 96 I HA 0.236 4.405 4.170 -0.001 0.000 0.286 96 I C -0.916 175.203 176.117 0.005 0.000 1.009 96 I CA -0.732 60.565 61.300 -0.006 0.000 1.111 96 I CB 1.500 39.476 38.000 -0.039 0.000 1.262 96 I HN 0.054 nan 8.210 nan 0.000 0.443 97 L N 8.149 129.414 121.223 0.069 0.000 2.307 97 L HA 0.645 4.985 4.340 -0.001 0.000 0.284 97 L C -0.914 175.967 176.870 0.019 0.000 1.023 97 L CA -0.079 54.826 54.840 0.107 0.000 0.810 97 L CB 1.102 43.314 42.059 0.254 0.000 1.231 97 L HN 0.428 nan 8.230 nan 0.000 0.423 98 I N 4.021 124.594 120.570 0.005 0.000 2.410 98 I HA 0.294 4.464 4.170 -0.001 0.000 0.286 98 I C -1.067 175.048 176.117 -0.003 0.000 1.009 98 I CA -0.590 60.687 61.300 -0.038 0.000 1.111 98 I CB 1.776 39.855 38.000 0.131 0.000 1.262 98 I HN 0.480 nan 8.210 nan 0.000 0.443 99 D N 5.055 125.405 120.400 -0.084 0.000 2.428 99 D HA 0.306 4.945 4.640 -0.001 0.000 0.221 99 D C 0.886 177.273 176.300 0.146 0.000 1.123 99 D CA -0.255 53.803 54.000 0.096 0.000 0.869 99 D CB 1.539 42.472 40.800 0.222 0.000 1.032 99 D HN 0.693 nan 8.370 nan 0.000 0.506 100 G N 2.427 111.302 108.800 0.124 0.000 3.189 100 G HA2 0.294 4.254 3.960 -0.001 0.000 0.225 100 G HA3 0.294 4.254 3.960 -0.001 0.000 0.225 100 G C 0.758 175.736 174.900 0.131 0.000 1.159 100 G CA -0.002 45.156 45.100 0.096 0.000 0.763 100 G HN 0.518 nan 8.290 nan 0.000 0.549 101 G N 0.032 108.935 108.800 0.172 0.000 2.525 101 G HA2 0.277 4.237 3.960 -0.001 0.000 0.287 101 G HA3 0.277 4.237 3.960 -0.001 0.000 0.287 101 G C 0.056 175.040 174.900 0.140 0.000 1.350 101 G CA -0.685 44.486 45.100 0.118 0.000 1.039 101 G HN 0.064 nan 8.290 nan 0.000 0.513 102 N N 0.662 119.425 118.700 0.105 0.000 3.091 102 N HA 0.136 4.876 4.740 -0.001 0.000 0.301 102 N C 0.074 175.691 175.510 0.179 0.000 1.325 102 N CA 0.105 53.246 53.050 0.152 0.000 1.143 102 N CB 0.058 38.621 38.487 0.126 0.000 1.450 102 N HN 0.221 nan 8.380 nan 0.000 0.542 103 T N 0.420 114.886 114.554 -0.147 0.000 2.888 103 T HA -0.054 4.296 4.350 -0.001 0.000 0.301 103 T C 0.406 174.992 174.700 -0.189 0.000 1.001 103 T CA -0.008 61.933 62.100 -0.265 0.000 1.147 103 T CB 0.343 68.863 68.868 -0.581 0.000 0.931 103 T HN 0.328 nan 8.240 nan 0.000 0.541 104 H N 3.682 122.462 119.070 -0.484 0.000 3.004 104 H HA -0.004 4.551 4.556 -0.001 0.000 0.316 104 H C 1.221 176.271 175.328 -0.464 0.000 1.014 104 H CA -0.603 54.880 56.048 -0.942 0.000 1.454 104 H CB 0.260 29.036 29.762 -1.644 0.000 1.472 104 H HN 0.761 nan 8.280 nan 0.000 0.571 105 F N 5.272 125.052 119.950 -0.284 0.000 2.154 105 F HA -0.066 4.460 4.527 -0.001 0.000 0.301 105 F C -1.381 174.294 175.800 -0.209 0.000 1.087 105 F CA 0.029 57.950 58.000 -0.132 0.000 1.274 105 F CB -1.929 37.112 39.000 0.068 0.000 1.009 105 F HN 0.466 nan 8.300 nan 0.000 0.485 106 P HA -0.135 nan 4.420 nan 0.000 0.215 106 P C 0.988 178.069 177.300 -0.365 0.000 1.153 106 P CA 2.094 64.747 63.100 -0.745 0.000 0.853 106 P CB -0.104 31.046 31.700 -0.917 0.000 0.788 107 D N -1.011 119.175 120.400 -0.356 0.000 2.126 107 D HA -0.165 4.475 4.640 -0.001 0.000 0.190 107 D C 1.881 178.143 176.300 -0.064 0.000 1.001 107 D CA 1.801 55.693 54.000 -0.179 0.000 0.841 107 D CB -1.335 39.370 40.800 -0.157 0.000 0.949 107 D HN 0.162 nan 8.370 nan 0.000 0.446 108 T N 0.634 115.199 114.554 0.019 0.000 2.708 108 T HA -0.118 4.232 4.350 -0.001 0.000 0.266 108 T C 2.119 176.926 174.700 0.178 0.000 1.037 108 T CA 1.034 63.267 62.100 0.222 0.000 1.146 108 T CB -0.243 68.868 68.868 0.405 0.000 0.865 108 T HN 0.145 nan 8.240 nan 0.000 0.435 109 M N 0.490 120.162 119.600 0.118 0.000 2.106 109 M HA -0.172 4.307 4.480 -0.001 0.000 0.259 109 M C 2.589 178.921 176.300 0.054 0.000 1.068 109 M CA 1.691 57.061 55.300 0.116 0.000 1.100 109 M CB -0.402 32.251 32.600 0.087 0.000 1.351 109 M HN 0.146 nan 8.290 nan 0.000 0.404 110 R N 0.183 120.676 120.500 -0.013 0.000 2.057 110 R HA -0.155 4.185 4.340 -0.001 0.000 0.229 110 R C 2.293 178.554 176.300 -0.066 0.000 1.136 110 R CA 1.714 57.789 56.100 -0.042 0.000 0.952 110 R CB -0.208 30.047 30.300 -0.075 0.000 0.848 110 R HN 0.191 nan 8.270 nan 0.000 0.430 111 R N 0.529 120.968 120.500 -0.102 0.000 2.113 111 R HA -0.225 4.115 4.340 -0.001 0.000 0.244 111 R C 2.026 178.159 176.300 -0.279 0.000 1.142 111 R CA 2.432 58.385 56.100 -0.246 0.000 0.953 111 R CB -0.489 29.603 30.300 -0.346 0.000 0.860 111 R HN 0.269 nan 8.270 nan 0.000 0.438 112 N N -0.561 118.083 118.700 -0.093 0.000 2.069 112 N HA -0.185 4.554 4.740 -0.001 0.000 0.191 112 N C 1.538 177.054 175.510 0.012 0.000 1.031 112 N CA 2.009 55.084 53.050 0.043 0.000 0.852 112 N CB -0.261 38.350 38.487 0.206 0.000 1.018 112 N HN 0.400 nan 8.380 nan 0.000 0.423 113 A N 0.550 123.377 122.820 0.012 0.000 1.851 113 A HA -0.213 4.106 4.320 -0.001 0.000 0.216 113 A C 2.038 179.608 177.584 -0.023 0.000 1.195 113 A CA 1.854 53.895 52.037 0.008 0.000 0.622 113 A CB -0.942 18.064 19.000 0.011 0.000 0.831 113 A HN 0.474 nan 8.150 nan 0.000 0.444 114 E N -0.382 119.785 120.200 -0.056 0.000 2.048 114 E HA -0.219 4.131 4.350 -0.001 0.000 0.202 114 E C 1.775 178.330 176.600 -0.074 0.000 1.021 114 E CA 1.681 58.039 56.400 -0.071 0.000 0.825 114 E CB -0.337 29.302 29.700 -0.102 0.000 0.756 114 E HN 0.611 nan 8.360 nan 0.000 0.454 115 L N 0.229 121.384 121.223 -0.114 0.000 2.552 115 L HA 0.017 4.357 4.340 -0.001 0.000 0.227 115 L C 2.232 179.086 176.870 -0.027 0.000 1.146 115 L CA 0.000 54.782 54.840 -0.097 0.000 0.858 115 L CB -0.354 41.590 42.059 -0.191 0.000 0.969 115 L HN 0.165 nan 8.230 nan 0.000 0.451 116 A N 1.162 123.978 122.820 -0.007 0.000 1.842 116 A HA -0.274 4.046 4.320 -0.001 0.000 0.217 116 A C 1.565 179.161 177.584 0.020 0.000 1.206 116 A CA 2.406 54.459 52.037 0.026 0.000 0.630 116 A CB -0.664 18.355 19.000 0.031 0.000 0.839 116 A HN 0.401 nan 8.150 nan 0.000 0.447 117 D N -0.889 119.516 120.400 0.009 0.000 2.328 117 D HA 0.114 4.754 4.640 -0.001 0.000 0.221 117 D C 1.211 177.512 176.300 0.001 0.000 1.072 117 D CA 0.646 54.650 54.000 0.007 0.000 0.850 117 D CB 0.162 40.965 40.800 0.005 0.000 0.922 117 D HN 0.457 nan 8.370 nan 0.000 0.516 118 S N -0.269 115.429 115.700 -0.003 0.000 2.763 118 S HA 0.240 4.710 4.470 -0.001 0.000 0.237 118 S C 1.760 176.359 174.600 -0.001 0.000 0.966 118 S CA -0.021 58.175 58.200 -0.007 0.000 1.017 118 S CB -0.451 62.739 63.200 -0.017 0.000 0.780 118 S HN 0.274 nan 8.310 nan 0.000 0.476 119 G N 1.064 109.867 108.800 0.005 0.000 2.244 119 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.274 119 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.274 119 G C -0.021 174.887 174.900 0.013 0.000 1.002 119 G CA 0.836 45.940 45.100 0.008 0.000 0.740 119 G HN 0.672 nan 8.290 nan 0.000 0.516 120 I N 0.669 121.253 120.570 0.023 0.000 2.377 120 I HA 0.235 4.405 4.170 -0.001 0.000 0.293 120 I C -0.043 176.121 176.117 0.078 0.000 0.987 120 I CA -0.955 60.369 61.300 0.041 0.000 1.185 120 I CB 1.216 39.239 38.000 0.038 0.000 1.341 120 I HN -0.015 nan 8.210 nan 0.000 0.455 121 N N 6.312 125.058 118.700 0.077 0.000 2.442 121 N HA 0.205 4.945 4.740 -0.001 0.000 0.265 121 N C -1.067 174.552 175.510 0.182 0.000 1.138 121 N CA 0.081 53.189 53.050 0.097 0.000 0.956 121 N CB 1.313 39.822 38.487 0.036 0.000 1.067 121 N HN 0.330 nan 8.380 nan 0.000 0.474 122 F N 2.739 122.707 119.950 0.030 0.000 2.520 122 F HA 0.557 5.084 4.527 -0.000 0.000 0.322 122 F C -0.906 174.935 175.800 0.069 0.000 1.103 122 F CA -1.017 57.012 58.000 0.049 0.000 0.926 122 F CB 0.979 40.008 39.000 0.049 0.000 1.154 122 F HN 0.264 nan 8.300 nan 0.000 0.453 123 I N 3.952 124.142 120.570 -0.633 0.000 2.498 123 I HA 0.526 4.696 4.170 -0.001 0.000 0.290 123 I C -0.097 175.576 176.117 -0.740 0.000 1.032 123 I CA -0.356 60.678 61.300 -0.442 0.000 1.073 123 I CB 2.132 40.072 38.000 -0.101 0.000 1.251 123 I HN 0.717 nan 8.210 nan 0.000 0.426 124 G N 3.434 111.948 108.800 -0.477 0.000 2.347 124 G HA2 0.550 4.510 3.960 -0.001 0.000 0.314 124 G HA3 0.550 4.510 3.960 -0.001 0.000 0.314 124 G C -0.720 173.796 174.900 -0.640 0.000 1.126 124 G CA -0.215 44.631 45.100 -0.425 0.000 0.929 124 G HN 0.461 nan 8.290 nan 0.000 0.441 125 T N 0.963 115.152 114.554 -0.609 0.000 2.893 125 T HA 0.687 5.036 4.350 -0.001 0.000 0.293 125 T C 0.450 174.963 174.700 -0.312 0.000 1.027 125 T CA -0.130 61.724 62.100 -0.409 0.000 0.988 125 T CB 1.396 70.175 68.868 -0.148 0.000 1.043 125 T HN 0.689 nan 8.240 nan 0.000 0.461 126 G N 1.748 110.416 108.800 -0.219 0.000 2.400 126 G HA2 0.591 4.551 3.960 -0.001 0.000 0.301 126 G HA3 0.591 4.551 3.960 -0.001 0.000 0.301 126 G C -1.122 173.716 174.900 -0.105 0.000 1.154 126 G CA -0.345 44.712 45.100 -0.071 0.000 0.852 126 G HN 0.732 nan 8.290 nan 0.000 0.511 127 V N 1.129 120.987 119.914 -0.093 0.000 2.482 127 V HA 0.528 4.648 4.120 -0.001 0.000 0.295 127 V C 0.113 176.112 176.094 -0.158 0.000 1.026 127 V CA -0.698 61.527 62.300 -0.126 0.000 0.856 127 V CB 1.298 33.057 31.823 -0.106 0.000 1.001 127 V HN 0.853 nan 8.190 nan 0.000 0.424 128 S N 3.128 118.704 115.700 -0.207 0.000 2.718 128 S HA 0.835 5.305 4.470 -0.001 0.000 0.300 128 S C 0.898 175.397 174.600 -0.168 0.000 1.117 128 S CA 0.601 58.633 58.200 -0.279 0.000 1.002 128 S CB 1.666 64.561 63.200 -0.508 0.000 1.092 128 S HN 1.927 nan 8.310 nan 0.000 0.542 129 G N 0.362 109.071 108.800 -0.151 0.000 2.192 129 G HA2 0.193 4.153 3.960 -0.001 0.000 0.193 129 G HA3 0.193 4.153 3.960 -0.001 0.000 0.193 129 G C 1.347 176.193 174.900 -0.090 0.000 0.999 129 G CA 0.408 45.414 45.100 -0.156 0.000 0.659 129 G HN 2.024 nan 8.290 nan 0.000 0.503 130 G N 0.716 109.487 108.800 -0.049 0.000 2.575 130 G HA2 -0.111 3.849 3.960 -0.001 0.000 0.267 130 G HA3 -0.111 3.849 3.960 -0.001 0.000 0.267 130 G C 0.984 175.880 174.900 -0.007 0.000 1.264 130 G CA 1.469 46.566 45.100 -0.006 0.000 0.935 130 G HN 1.783 nan 8.290 nan 0.000 0.568 131 E N -0.499 119.709 120.200 0.013 0.000 2.046 131 E HA -0.018 4.331 4.350 -0.001 0.000 0.190 131 E C 2.185 178.791 176.600 0.010 0.000 0.982 131 E CA 1.311 57.718 56.400 0.012 0.000 0.800 131 E CB -0.178 29.534 29.700 0.021 0.000 0.756 131 E HN 0.310 nan 8.360 nan 0.000 0.449 132 K N 0.953 121.368 120.400 0.024 0.000 2.057 132 K HA -0.045 4.274 4.320 -0.001 0.000 0.207 132 K C 2.234 178.828 176.600 -0.009 0.000 1.049 132 K CA 1.318 57.617 56.287 0.021 0.000 0.931 132 K CB -0.940 31.592 32.500 0.054 0.000 0.714 132 K HN 0.365 nan 8.250 nan 0.000 0.440 133 G N 1.168 109.946 108.800 -0.035 0.000 2.511 133 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.216 133 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.216 133 G C 1.709 176.576 174.900 -0.054 0.000 1.218 133 G CA 1.622 46.681 45.100 -0.068 0.000 0.788 133 G HN 0.381 nan 8.290 nan 0.000 0.560 134 A N 0.131 122.922 122.820 -0.048 0.000 1.986 134 A HA -0.037 4.283 4.320 -0.001 0.000 0.220 134 A C 2.381 179.945 177.584 -0.034 0.000 1.171 134 A CA 1.978 53.988 52.037 -0.044 0.000 0.640 134 A CB -0.396 18.586 19.000 -0.030 0.000 0.811 134 A HN 0.534 nan 8.150 nan 0.000 0.451 135 L N -1.130 120.080 121.223 -0.022 0.000 2.068 135 L HA 0.088 4.428 4.340 -0.001 0.000 0.204 135 L C 2.034 178.894 176.870 -0.017 0.000 1.076 135 L CA 1.701 56.532 54.840 -0.016 0.000 0.753 135 L CB -0.226 41.832 42.059 -0.003 0.000 0.910 135 L HN 0.355 nan 8.230 nan 0.000 0.439 136 L N -1.188 120.025 121.223 -0.016 0.000 2.470 136 L HA 0.430 4.770 4.340 -0.001 0.000 0.219 136 L C 0.337 177.196 176.870 -0.019 0.000 1.071 136 L CA 0.389 55.222 54.840 -0.011 0.000 0.850 136 L CB 0.088 42.147 42.059 -0.000 0.000 1.040 136 L HN 0.421 nan 8.230 nan 0.000 0.475 137 G N 1.340 110.120 108.800 -0.033 0.000 2.151 137 G HA2 0.093 4.052 3.960 -0.001 0.000 0.183 137 G HA3 0.093 4.052 3.960 -0.001 0.000 0.183 137 G C -3.282 171.585 174.900 -0.054 0.000 1.472 137 G CA -0.705 44.370 45.100 -0.040 0.000 1.060 137 G HN -0.270 nan 8.290 nan 0.000 0.641 138 P HA 0.630 nan 4.420 nan 0.000 0.285 138 P C 0.040 177.299 177.300 -0.068 0.000 1.285 138 P CA -0.553 62.496 63.100 -0.085 0.000 0.854 138 P CB 2.069 33.705 31.700 -0.106 0.000 1.180 139 S N 0.491 116.159 115.700 -0.054 0.000 2.545 139 S HA 0.508 4.978 4.470 -0.001 0.000 0.275 139 S C -0.193 174.377 174.600 -0.049 0.000 1.299 139 S CA -0.400 57.803 58.200 0.004 0.000 1.048 139 S CB -0.717 62.544 63.200 0.102 0.000 0.938 139 S HN 0.255 nan 8.310 nan 0.000 0.496 140 M N 4.593 124.165 119.600 -0.047 0.000 2.326 140 M HA 0.403 4.883 4.480 -0.001 0.000 0.306 140 M C -1.185 175.071 176.300 -0.073 0.000 1.054 140 M CA -0.241 54.989 55.300 -0.117 0.000 0.922 140 M CB 2.072 34.530 32.600 -0.236 0.000 1.632 140 M HN 0.523 nan 8.290 nan 0.000 0.436 141 M N 4.449 123.987 119.600 -0.103 0.000 2.386 141 M HA 0.335 4.814 4.480 -0.001 0.000 0.245 141 M C -2.472 173.716 176.300 -0.186 0.000 0.982 141 M CA -1.450 53.771 55.300 -0.132 0.000 0.860 141 M CB 0.776 33.319 32.600 -0.095 0.000 1.371 141 M HN 0.116 nan 8.290 nan 0.000 0.425 142 P HA 0.379 nan 4.420 nan 0.000 0.276 142 P C -0.060 177.100 177.300 -0.232 0.000 1.235 142 P CA -0.033 63.031 63.100 -0.059 0.000 0.772 142 P CB 1.184 33.032 31.700 0.246 0.000 0.871 143 G N 0.793 109.452 108.800 -0.235 0.000 2.619 143 G HA2 0.780 4.739 3.960 -0.001 0.000 0.296 143 G HA3 0.780 4.739 3.960 -0.001 0.000 0.296 143 G C -0.656 174.194 174.900 -0.084 0.000 1.334 143 G CA -0.633 44.293 45.100 -0.290 0.000 0.934 143 G HN 0.767 nan 8.290 nan 0.000 0.476 144 G N -0.675 108.136 108.800 0.017 0.000 2.325 144 G HA2 0.416 4.376 3.960 -0.001 0.000 0.285 144 G HA3 0.416 4.376 3.960 -0.001 0.000 0.285 144 G C -0.718 174.326 174.900 0.239 0.000 1.303 144 G CA -0.272 44.910 45.100 0.136 0.000 0.970 144 G HN 1.085 nan 8.290 nan 0.000 0.490 145 Q N 0.021 119.929 119.800 0.180 0.000 2.340 145 Q HA 0.439 4.779 4.340 -0.001 0.000 0.249 145 Q C 1.124 177.146 176.000 0.037 0.000 0.957 145 Q CA -0.014 55.872 55.803 0.138 0.000 0.882 145 Q CB 1.837 30.629 28.738 0.091 0.000 1.235 145 Q HN 0.618 nan 8.270 nan 0.000 0.439 146 K N 2.070 122.401 120.400 -0.114 0.000 2.160 146 K HA -0.236 4.083 4.320 -0.001 0.000 0.206 146 K C 1.175 177.663 176.600 -0.187 0.000 1.047 146 K CA 2.103 58.146 56.287 -0.408 0.000 0.930 146 K CB 0.221 32.491 32.500 -0.384 0.000 0.720 146 K HN 0.690 nan 8.250 nan 0.000 0.450 147 E N -0.118 120.026 120.200 -0.094 0.000 2.072 147 E HA -0.058 4.291 4.350 -0.001 0.000 0.190 147 E C 1.903 178.457 176.600 -0.078 0.000 0.982 147 E CA 1.187 57.539 56.400 -0.079 0.000 0.803 147 E CB -0.362 29.310 29.700 -0.046 0.000 0.755 147 E HN 0.398 nan 8.360 nan 0.000 0.453 148 A N 0.690 123.489 122.820 -0.035 0.000 1.873 148 A HA -0.269 4.050 4.320 -0.001 0.000 0.218 148 A C 2.206 179.753 177.584 -0.062 0.000 1.193 148 A CA 1.862 53.884 52.037 -0.024 0.000 0.629 148 A CB -1.090 17.933 19.000 0.038 0.000 0.826 148 A HN 0.423 nan 8.150 nan 0.000 0.447 149 Y N 1.264 121.468 120.300 -0.159 0.000 2.128 149 Y HA -0.239 4.310 4.550 -0.000 0.000 0.284 149 Y C 1.882 177.647 175.900 -0.225 0.000 1.154 149 Y CA 2.041 60.030 58.100 -0.185 0.000 1.149 149 Y CB -0.470 37.862 38.460 -0.213 0.000 0.976 149 Y HN 0.372 nan 8.280 nan 0.000 0.505 150 D N 0.226 120.366 120.400 -0.433 0.000 2.221 150 D HA -0.180 4.460 4.640 -0.001 0.000 0.204 150 D C 2.139 178.208 176.300 -0.384 0.000 0.982 150 D CA 1.558 55.286 54.000 -0.453 0.000 0.857 150 D CB -0.220 40.434 40.800 -0.243 0.000 0.934 150 D HN 0.440 nan 8.370 nan 0.000 0.475 151 L N 0.162 121.198 121.223 -0.312 0.000 2.156 151 L HA -0.087 4.253 4.340 -0.001 0.000 0.208 151 L C 2.323 178.998 176.870 -0.325 0.000 1.095 151 L CA 0.550 55.240 54.840 -0.249 0.000 0.770 151 L CB -0.108 41.851 42.059 -0.167 0.000 0.914 151 L HN -0.013 nan 8.230 nan 0.000 0.439 152 V N -4.634 114.977 119.914 -0.506 0.000 3.650 152 V HA 0.316 4.435 4.120 -0.001 0.000 0.271 152 V C 2.319 177.906 176.094 -0.845 0.000 1.281 152 V CA 0.592 62.445 62.300 -0.744 0.000 1.120 152 V CB -0.346 30.790 31.823 -1.146 0.000 0.856 152 V HN 0.178 nan 8.190 nan 0.000 0.443 153 A N 1.599 123.984 122.820 -0.725 0.000 1.865 153 A HA -0.023 4.297 4.320 -0.001 0.000 0.217 153 A C 0.667 178.118 177.584 -0.222 0.000 1.191 153 A CA 2.281 53.999 52.037 -0.531 0.000 0.623 153 A CB -1.954 16.645 19.000 -0.669 0.000 0.826 153 A HN 0.577 nan 8.150 nan 0.000 0.444 154 P HA -0.204 nan 4.420 nan 0.000 0.217 154 P C 1.623 178.900 177.300 -0.037 0.000 1.158 154 P CA 1.471 64.520 63.100 -0.086 0.000 0.887 154 P CB -0.079 31.575 31.700 -0.078 0.000 0.792 155 I N -2.948 117.571 120.570 -0.086 0.000 2.500 155 I HA -0.161 4.009 4.170 -0.001 0.000 0.252 155 I C 1.828 177.988 176.117 0.071 0.000 1.142 155 I CA 0.930 62.178 61.300 -0.088 0.000 1.451 155 I CB -0.107 37.716 38.000 -0.296 0.000 1.093 155 I HN -0.234 nan 8.210 nan 0.000 0.430 156 F N 1.724 121.592 119.950 -0.138 0.000 2.102 156 F HA -0.194 4.332 4.527 -0.001 0.000 0.298 156 F C 2.508 178.276 175.800 -0.053 0.000 1.105 156 F CA 1.398 59.348 58.000 -0.084 0.000 1.239 156 F CB -1.198 37.791 39.000 -0.018 0.000 0.991 156 F HN 0.157 nan 8.300 nan 0.000 0.474 157 E N -0.249 120.049 120.200 0.163 0.000 2.097 157 E HA -0.283 4.067 4.350 -0.001 0.000 0.196 157 E C 2.103 178.734 176.600 0.052 0.000 1.000 157 E CA 1.606 58.058 56.400 0.087 0.000 0.804 157 E CB -0.367 29.366 29.700 0.056 0.000 0.740 157 E HN 0.542 nan 8.360 nan 0.000 0.454 158 Q N 0.128 119.955 119.800 0.045 0.000 2.119 158 Q HA -0.123 4.217 4.340 -0.001 0.000 0.201 158 Q C 2.402 178.409 176.000 0.012 0.000 0.972 158 Q CA 1.375 57.200 55.803 0.037 0.000 0.847 158 Q CB -0.138 28.641 28.738 0.069 0.000 0.903 158 Q HN 0.498 nan 8.270 nan 0.000 0.433 159 I N -2.943 117.616 120.570 -0.019 0.000 3.030 159 I HA 0.247 4.417 4.170 -0.001 0.000 0.270 159 I C 0.824 176.908 176.117 -0.055 0.000 1.211 159 I CA -0.300 60.965 61.300 -0.058 0.000 1.479 159 I CB -0.125 37.797 38.000 -0.129 0.000 1.105 159 I HN -0.157 nan 8.210 nan 0.000 0.447 160 A N 2.223 125.020 122.820 -0.038 0.000 2.531 160 A HA 0.562 4.882 4.320 -0.001 0.000 0.236 160 A C 0.904 178.479 177.584 -0.014 0.000 1.062 160 A CA 0.184 52.201 52.037 -0.033 0.000 0.760 160 A CB -0.219 18.781 19.000 -0.001 0.000 0.995 160 A HN 0.587 nan 8.150 nan 0.000 0.501 161 A N 2.612 125.422 122.820 -0.017 0.000 2.547 161 A HA 0.409 4.728 4.320 -0.001 0.000 0.233 161 A C 0.391 177.984 177.584 0.014 0.000 1.067 161 A CA 0.266 52.301 52.037 -0.003 0.000 0.763 161 A CB 0.065 19.061 19.000 -0.007 0.000 1.007 161 A HN 0.694 nan 8.150 nan 0.000 0.506 162 K N 0.957 121.368 120.400 0.018 0.000 2.244 162 K HA 0.534 4.854 4.320 -0.001 0.000 0.260 162 K C -0.096 176.523 176.600 0.031 0.000 0.951 162 K CA -0.221 56.082 56.287 0.025 0.000 0.826 162 K CB 1.785 34.299 32.500 0.023 0.000 1.108 162 K HN 0.788 nan 8.250 nan 0.000 0.433 163 A N 4.471 127.313 122.820 0.036 0.000 2.520 163 A HA 0.210 4.529 4.320 -0.001 0.000 0.245 163 A C -1.455 176.151 177.584 0.038 0.000 1.072 163 A CA -0.783 51.279 52.037 0.042 0.000 0.761 163 A CB -0.051 18.976 19.000 0.044 0.000 1.004 163 A HN 0.387 nan 8.150 nan 0.000 0.499 164 P HA -0.095 nan 4.420 nan 0.000 0.222 164 P C 0.920 178.241 177.300 0.034 0.000 1.153 164 P CA 1.017 64.140 63.100 0.038 0.000 0.798 164 P CB 0.205 31.932 31.700 0.045 0.000 0.796 165 Q N 0.236 120.056 119.800 0.034 0.000 2.167 165 Q HA -0.116 4.224 4.340 -0.001 0.000 0.202 165 Q C 0.908 176.922 176.000 0.023 0.000 0.970 165 Q CA 1.779 57.599 55.803 0.027 0.000 0.855 165 Q CB -0.461 28.292 28.738 0.025 0.000 0.911 165 Q HN 0.439 nan 8.270 nan 0.000 0.438 166 D N -4.374 116.040 120.400 0.024 0.000 2.480 166 D HA 0.177 4.816 4.640 -0.001 0.000 0.276 166 D C 0.878 177.190 176.300 0.021 0.000 1.294 166 D CA 0.394 54.407 54.000 0.020 0.000 0.829 166 D CB -0.157 40.654 40.800 0.018 0.000 1.242 166 D HN 0.112 nan 8.370 nan 0.000 0.513 167 G N 0.783 109.597 108.800 0.024 0.000 2.168 167 G HA2 -0.365 3.595 3.960 -0.001 0.000 0.263 167 G HA3 -0.365 3.595 3.960 -0.001 0.000 0.263 167 G C 0.078 174.993 174.900 0.025 0.000 0.977 167 G CA 0.344 45.458 45.100 0.024 0.000 0.659 167 G HN 0.439 nan 8.290 nan 0.000 0.533 168 K N 1.447 121.863 120.400 0.026 0.000 2.416 168 K HA 0.369 4.689 4.320 -0.001 0.000 0.283 168 K C -2.213 174.407 176.600 0.033 0.000 1.037 168 K CA -1.357 54.947 56.287 0.028 0.000 0.995 168 K CB 0.694 33.210 32.500 0.026 0.000 0.938 168 K HN 0.102 nan 8.250 nan 0.000 0.475 169 P HA -0.011 nan 4.420 nan 0.000 0.268 169 P C -0.595 176.732 177.300 0.044 0.000 1.204 169 P CA -0.318 62.806 63.100 0.041 0.000 0.768 169 P CB 0.503 32.233 31.700 0.050 0.000 0.842 170 C N 4.090 123.414 119.300 0.041 0.000 3.247 170 C HA 0.386 4.845 4.460 -0.001 0.000 0.573 170 C C 0.563 175.577 174.990 0.039 0.000 1.106 170 C CA -0.089 58.958 59.018 0.048 0.000 1.209 170 C CB -1.846 25.933 27.740 0.064 0.000 1.460 170 C HN 0.380 nan 8.230 nan 0.000 0.634 171 V N 1.265 121.209 119.914 0.050 0.000 2.924 171 V HA 0.897 5.017 4.120 -0.001 0.000 0.300 171 V C -0.867 175.284 176.094 0.096 0.000 1.227 171 V CA 0.130 62.475 62.300 0.075 0.000 0.954 171 V CB 1.907 33.814 31.823 0.141 0.000 1.055 171 V HN 0.638 nan 8.190 nan 0.000 0.429 172 A N 4.779 127.625 122.820 0.043 0.000 2.602 172 A HA 0.750 5.070 4.320 -0.001 0.000 0.290 172 A C -1.855 175.612 177.584 -0.196 0.000 1.114 172 A CA -0.617 51.429 52.037 0.014 0.000 0.683 172 A CB 1.322 20.293 19.000 -0.047 0.000 1.281 172 A HN 1.544 nan 8.150 nan 0.000 0.416 173 Y N 2.013 121.997 120.300 -0.528 0.000 2.496 173 Y HA 0.300 4.850 4.550 -0.000 0.000 0.334 173 Y C 1.110 176.728 175.900 -0.470 0.000 1.080 173 Y CA -0.343 57.261 58.100 -0.827 0.000 1.355 173 Y CB 0.589 38.567 38.460 -0.804 0.000 1.193 173 Y HN 0.581 nan 8.280 nan 0.000 0.523 174 M N 4.025 123.085 119.600 -0.900 0.000 2.299 174 M HA 0.264 4.744 4.480 -0.001 0.000 0.264 174 M C 0.980 176.688 176.300 -0.988 0.000 1.095 174 M CA 1.296 56.121 55.300 -0.792 0.000 1.165 174 M CB -0.876 31.345 32.600 -0.632 0.000 1.349 174 M HN 0.838 nan 8.290 nan 0.000 0.446 175 G N -0.970 106.999 108.800 -1.386 0.000 2.356 175 G HA2 0.400 4.360 3.960 -0.001 0.000 0.288 175 G HA3 0.400 4.360 3.960 -0.001 0.000 0.288 175 G C -1.437 173.076 174.900 -0.645 0.000 1.302 175 G CA -0.560 43.915 45.100 -1.042 0.000 0.887 175 G HN 0.460 nan 8.290 nan 0.000 0.521 176 A N 0.068 122.774 122.820 -0.190 0.000 2.555 176 A HA 0.477 4.797 4.320 -0.001 0.000 0.233 176 A C 1.457 179.033 177.584 -0.012 0.000 1.060 176 A CA 1.632 53.701 52.037 0.054 0.000 0.759 176 A CB -0.681 18.455 19.000 0.227 0.000 0.995 176 A HN 2.643 nan 8.150 nan 0.000 0.506 177 N N 0.403 119.162 118.700 0.098 0.000 1.537 177 N HA -0.341 4.399 4.740 -0.001 0.000 0.143 177 N C 1.137 176.677 175.510 0.049 0.000 0.407 177 N CA 2.693 55.827 53.050 0.140 0.000 1.184 177 N CB -1.447 37.173 38.487 0.222 0.000 1.383 177 N HN 1.155 nan 8.380 nan 0.000 0.425 178 G N -0.951 107.916 108.800 0.112 0.000 2.920 178 G HA2 0.384 4.343 3.960 -0.001 0.000 0.208 178 G HA3 0.384 4.343 3.960 -0.001 0.000 0.208 178 G C 1.460 176.110 174.900 -0.416 0.000 1.159 178 G CA 1.013 46.160 45.100 0.078 0.000 0.784 178 G HN 0.907 nan 8.290 nan 0.000 0.535 179 A N 1.237 123.398 122.820 -1.098 0.000 1.903 179 A HA -0.011 4.309 4.320 -0.001 0.000 0.219 179 A C 2.642 179.716 177.584 -0.851 0.000 1.191 179 A CA 2.354 53.325 52.037 -1.776 0.000 0.638 179 A CB -1.115 16.906 19.000 -1.632 0.000 0.823 179 A HN 0.502 nan 8.150 nan 0.000 0.451 180 G N -1.210 107.246 108.800 -0.573 0.000 2.511 180 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.216 180 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.216 180 G C 1.360 176.115 174.900 -0.241 0.000 1.218 180 G CA 1.335 46.195 45.100 -0.399 0.000 0.788 180 G HN 0.751 nan 8.290 nan 0.000 0.560 181 H N -1.582 117.436 119.070 -0.088 0.000 2.390 181 H HA -0.148 4.408 4.556 -0.000 0.000 0.298 181 H C 2.218 177.563 175.328 0.029 0.000 1.106 181 H CA 1.639 57.697 56.048 0.018 0.000 1.297 181 H CB -0.176 29.643 29.762 0.095 0.000 1.375 181 H HN 0.425 nan 8.280 nan 0.000 0.509 182 Y N 0.860 121.126 120.300 -0.056 0.000 2.097 182 Y HA -0.304 4.246 4.550 -0.001 0.000 0.282 182 Y C 2.458 178.283 175.900 -0.125 0.000 1.152 182 Y CA 1.504 59.473 58.100 -0.218 0.000 1.136 182 Y CB -0.617 37.522 38.460 -0.535 0.000 0.975 182 Y HN -0.030 nan 8.280 nan 0.000 0.498 183 V N 0.642 120.591 119.914 0.058 0.000 2.252 183 V HA -0.369 3.751 4.120 -0.001 0.000 0.249 183 V C 2.361 178.542 176.094 0.144 0.000 1.056 183 V CA 2.454 64.794 62.300 0.067 0.000 1.022 183 V CB -0.825 30.951 31.823 -0.079 0.000 0.641 183 V HN 0.320 nan 8.190 nan 0.000 0.445 184 K N 0.261 120.722 120.400 0.102 0.000 2.103 184 K HA -0.198 4.122 4.320 -0.001 0.000 0.207 184 K C 2.132 178.782 176.600 0.082 0.000 1.048 184 K CA 2.035 58.387 56.287 0.109 0.000 0.930 184 K CB -0.527 32.005 32.500 0.055 0.000 0.716 184 K HN 0.467 nan 8.250 nan 0.000 0.444 185 M N -0.227 119.395 119.600 0.038 0.000 2.149 185 M HA -0.155 4.325 4.480 -0.001 0.000 0.261 185 M C 1.469 177.699 176.300 -0.116 0.000 1.064 185 M CA 1.670 56.959 55.300 -0.018 0.000 1.102 185 M CB 0.029 32.615 32.600 -0.023 0.000 1.369 185 M HN 0.059 nan 8.290 nan 0.000 0.408 186 V N 0.070 119.907 119.914 -0.129 0.000 2.453 186 V HA -0.265 3.855 4.120 -0.001 0.000 0.247 186 V C 2.564 178.596 176.094 -0.103 0.000 1.048 186 V CA 1.987 64.222 62.300 -0.108 0.000 1.049 186 V CB -1.273 30.528 31.823 -0.037 0.000 0.672 186 V HN 0.612 nan 8.190 nan 0.000 0.457 187 H N 1.556 120.552 119.070 -0.123 0.000 2.265 187 H HA -0.214 4.342 4.556 -0.001 0.000 0.295 187 H C 2.208 177.330 175.328 -0.343 0.000 1.084 187 H CA 2.579 58.379 56.048 -0.414 0.000 1.261 187 H CB -0.256 29.309 29.762 -0.328 0.000 1.360 187 H HN 0.397 nan 8.280 nan 0.000 0.487 188 N N 0.184 118.918 118.700 0.057 0.000 2.149 188 N HA -0.106 4.634 4.740 -0.001 0.000 0.188 188 N C 2.178 177.542 175.510 -0.243 0.000 1.019 188 N CA 1.108 54.149 53.050 -0.015 0.000 0.857 188 N CB -0.989 37.489 38.487 -0.015 0.000 0.997 188 N HN 0.515 nan 8.380 nan 0.000 0.426 189 G N 1.338 109.940 108.800 -0.330 0.000 2.514 189 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.217 189 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.217 189 G C 1.534 176.248 174.900 -0.310 0.000 1.198 189 G CA 0.856 45.720 45.100 -0.393 0.000 0.780 189 G HN 0.308 nan 8.290 nan 0.000 0.565 190 I N 0.745 121.103 120.570 -0.354 0.000 2.264 190 I HA -0.180 3.989 4.170 -0.001 0.000 0.248 190 I C 2.632 178.564 176.117 -0.309 0.000 1.111 190 I CA 1.581 62.620 61.300 -0.435 0.000 1.382 190 I CB -0.253 37.304 38.000 -0.739 0.000 1.060 190 I HN 0.357 nan 8.210 nan 0.000 0.418 191 E N 0.579 120.617 120.200 -0.270 0.000 2.085 191 E HA -0.264 4.086 4.350 -0.001 0.000 0.194 191 E C 2.232 178.856 176.600 0.040 0.000 0.994 191 E CA 1.640 57.973 56.400 -0.111 0.000 0.801 191 E CB -0.100 29.575 29.700 -0.043 0.000 0.743 191 E HN 0.448 nan 8.360 nan 0.000 0.453 192 Y N 0.251 120.446 120.300 -0.176 0.000 2.242 192 Y HA -0.013 4.537 4.550 -0.001 0.000 0.291 192 Y C 2.344 178.154 175.900 -0.151 0.000 1.137 192 Y CA 1.053 59.058 58.100 -0.158 0.000 1.181 192 Y CB -1.112 37.238 38.460 -0.183 0.000 0.989 192 Y HN 0.171 nan 8.280 nan 0.000 0.527 193 G N 0.048 108.849 108.800 0.003 0.000 2.552 193 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.216 193 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.216 193 G C 1.392 176.265 174.900 -0.045 0.000 1.240 193 G CA 1.290 46.357 45.100 -0.055 0.000 0.796 193 G HN 0.250 nan 8.290 nan 0.000 0.568 194 D N 0.334 120.726 120.400 -0.014 0.000 2.191 194 D HA -0.183 4.456 4.640 -0.001 0.000 0.190 194 D C 2.592 178.885 176.300 -0.012 0.000 1.007 194 D CA 1.410 55.428 54.000 0.029 0.000 0.865 194 D CB -0.301 40.543 40.800 0.073 0.000 0.929 194 D HN 0.351 nan 8.370 nan 0.000 0.447 195 M N -0.651 118.924 119.600 -0.041 0.000 2.099 195 M HA -0.177 4.303 4.480 -0.001 0.000 0.262 195 M C 2.225 178.477 176.300 -0.081 0.000 1.067 195 M CA 1.179 56.433 55.300 -0.077 0.000 1.124 195 M CB -0.125 32.405 32.600 -0.118 0.000 1.353 195 M HN -0.089 nan 8.290 nan 0.000 0.410 196 Q N 0.977 120.725 119.800 -0.087 0.000 2.119 196 Q HA -0.078 4.261 4.340 -0.001 0.000 0.201 196 Q C 1.729 177.643 176.000 -0.142 0.000 0.972 196 Q CA 1.657 57.404 55.803 -0.094 0.000 0.847 196 Q CB -0.429 28.256 28.738 -0.089 0.000 0.903 196 Q HN 0.529 nan 8.270 nan 0.000 0.433 197 L N -0.510 120.602 121.223 -0.186 0.000 2.083 197 L HA -0.161 4.179 4.340 -0.001 0.000 0.209 197 L C 2.259 179.059 176.870 -0.116 0.000 1.083 197 L CA 0.964 55.602 54.840 -0.336 0.000 0.752 197 L CB -0.361 41.547 42.059 -0.252 0.000 0.899 197 L HN 0.275 nan 8.230 nan 0.000 0.433 198 I N -0.439 120.139 120.570 0.012 0.000 2.163 198 I HA -0.279 3.891 4.170 -0.001 0.000 0.240 198 I C 2.794 179.028 176.117 0.195 0.000 1.081 198 I CA 1.201 62.586 61.300 0.142 0.000 1.353 198 I CB -0.417 37.590 38.000 0.013 0.000 1.054 198 I HN 0.183 nan 8.210 nan 0.000 0.407 199 A N 0.341 123.209 122.820 0.080 0.000 1.892 199 A HA -0.304 4.016 4.320 -0.001 0.000 0.218 199 A C 2.191 179.910 177.584 0.226 0.000 1.188 199 A CA 2.173 54.292 52.037 0.138 0.000 0.631 199 A CB -0.806 18.222 19.000 0.047 0.000 0.822 199 A HN 0.483 nan 8.150 nan 0.000 0.447 200 E N -0.234 120.043 120.200 0.129 0.000 2.118 200 E HA -0.129 4.221 4.350 -0.001 0.000 0.195 200 E C 2.291 179.089 176.600 0.330 0.000 0.992 200 E CA 1.367 57.873 56.400 0.177 0.000 0.804 200 E CB -0.110 29.622 29.700 0.052 0.000 0.741 200 E HN 0.665 nan 8.360 nan 0.000 0.458 201 S N 0.118 116.070 115.700 0.420 0.000 2.387 201 S HA -0.146 4.324 4.470 -0.001 0.000 0.226 201 S C 1.620 176.422 174.600 0.337 0.000 1.026 201 S CA 0.674 59.150 58.200 0.460 0.000 0.972 201 S CB -0.361 63.192 63.200 0.589 0.000 0.814 201 S HN 0.355 nan 8.310 nan 0.000 0.477 202 Y N 3.111 123.575 120.300 0.274 0.000 2.053 202 Y HA -0.289 4.261 4.550 -0.000 0.000 0.277 202 Y C 1.992 177.945 175.900 0.088 0.000 1.159 202 Y CA 1.962 60.176 58.100 0.189 0.000 1.125 202 Y CB -0.892 37.676 38.460 0.181 0.000 0.969 202 Y HN 0.109 nan 8.280 nan 0.000 0.492 203 D N 0.175 120.576 120.400 0.002 0.000 2.127 203 D HA -0.246 4.394 4.640 -0.001 0.000 0.190 203 D C 2.472 178.717 176.300 -0.092 0.000 1.000 203 D CA 1.942 55.880 54.000 -0.104 0.000 0.839 203 D CB -0.632 40.186 40.800 0.029 0.000 0.955 203 D HN 0.424 nan 8.370 nan 0.000 0.446 204 L N 0.028 121.251 121.223 0.001 0.000 2.021 204 L HA -0.235 4.105 4.340 -0.001 0.000 0.215 204 L C 2.675 179.470 176.870 -0.125 0.000 1.074 204 L CA 1.033 55.847 54.840 -0.044 0.000 0.760 204 L CB -0.553 41.503 42.059 -0.005 0.000 0.889 204 L HN 0.160 nan 8.230 nan 0.000 0.433 205 L N -0.386 120.763 121.223 -0.123 0.000 2.027 205 L HA -0.229 4.111 4.340 -0.001 0.000 0.206 205 L C 2.730 179.481 176.870 -0.199 0.000 1.074 205 L CA 1.382 56.117 54.840 -0.176 0.000 0.745 205 L CB -0.485 41.464 42.059 -0.183 0.000 0.898 205 L HN 0.255 nan 8.230 nan 0.000 0.433 206 K N 0.144 120.392 120.400 -0.253 0.000 2.097 206 K HA -0.153 4.166 4.320 -0.001 0.000 0.205 206 K C 2.231 178.716 176.600 -0.191 0.000 1.050 206 K CA 1.341 57.464 56.287 -0.274 0.000 0.938 206 K CB 0.153 32.355 32.500 -0.495 0.000 0.718 206 K HN 0.171 nan 8.250 nan 0.000 0.442 207 R N -0.546 119.852 120.500 -0.170 0.000 2.206 207 R HA 0.231 4.571 4.340 -0.001 0.000 0.198 207 R C 2.031 178.280 176.300 -0.086 0.000 0.986 207 R CA 0.367 56.401 56.100 -0.110 0.000 1.029 207 R CB 0.303 30.550 30.300 -0.088 0.000 0.966 207 R HN 0.190 nan 8.270 nan 0.000 0.487 208 I N -0.005 120.491 120.570 -0.124 0.000 2.729 208 I HA -0.062 4.108 4.170 -0.001 0.000 0.256 208 I C 1.313 177.320 176.117 -0.183 0.000 1.115 208 I CA 0.611 61.828 61.300 -0.137 0.000 1.446 208 I CB 0.165 38.041 38.000 -0.207 0.000 1.176 208 I HN 0.013 nan 8.210 nan 0.000 0.446 209 L N 1.521 122.583 121.223 -0.267 0.000 2.627 209 L HA 0.242 4.582 4.340 -0.001 0.000 0.233 209 L C 1.154 177.971 176.870 -0.087 0.000 1.144 209 L CA 0.097 54.809 54.840 -0.214 0.000 0.892 209 L CB -1.048 40.848 42.059 -0.272 0.000 1.039 209 L HN 0.451 nan 8.230 nan 0.000 0.442 210 G N 1.764 110.517 108.800 -0.079 0.000 2.441 210 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.298 210 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.298 210 G C 0.134 174.994 174.900 -0.066 0.000 0.949 210 G CA 0.290 45.356 45.100 -0.058 0.000 1.072 210 G HN 0.325 nan 8.290 nan 0.000 0.512 211 L N 0.392 121.555 121.223 -0.101 0.000 2.357 211 L HA 0.552 4.891 4.340 -0.001 0.000 0.273 211 L C 1.267 178.080 176.870 -0.095 0.000 1.080 211 L CA -0.419 54.362 54.840 -0.097 0.000 0.803 211 L CB 1.498 43.481 42.059 -0.126 0.000 1.174 211 L HN 0.420 nan 8.230 nan 0.000 0.443 212 S N 0.419 116.076 115.700 -0.073 0.000 2.669 212 S HA 0.226 4.695 4.470 -0.001 0.000 0.270 212 S C 0.674 175.208 174.600 -0.110 0.000 1.225 212 S CA -0.765 57.395 58.200 -0.067 0.000 0.991 212 S CB 1.102 64.288 63.200 -0.024 0.000 0.987 212 S HN 0.578 nan 8.310 nan 0.000 0.552 213 N N 1.266 119.847 118.700 -0.197 0.000 2.120 213 N HA -0.041 4.699 4.740 -0.001 0.000 0.188 213 N C 1.959 177.326 175.510 -0.238 0.000 1.024 213 N CA 1.708 54.565 53.050 -0.320 0.000 0.852 213 N CB -1.183 36.784 38.487 -0.868 0.000 1.003 213 N HN 0.802 nan 8.380 nan 0.000 0.424 214 A N 1.255 123.975 122.820 -0.167 0.000 1.902 214 A HA -0.160 4.160 4.320 -0.001 0.000 0.217 214 A C 2.060 179.609 177.584 -0.058 0.000 1.181 214 A CA 1.462 53.470 52.037 -0.048 0.000 0.623 214 A CB -0.562 18.464 19.000 0.044 0.000 0.818 214 A HN 0.339 nan 8.150 nan 0.000 0.443 215 E N -0.495 119.663 120.200 -0.069 0.000 2.085 215 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 215 E C 1.892 178.409 176.600 -0.139 0.000 0.994 215 E CA 1.416 57.761 56.400 -0.091 0.000 0.801 215 E CB -0.278 29.371 29.700 -0.085 0.000 0.743 215 E HN 0.723 nan 8.360 nan 0.000 0.453 216 I N 0.828 121.320 120.570 -0.130 0.000 2.277 216 I HA -0.233 3.936 4.170 -0.001 0.000 0.243 216 I C 2.812 178.875 176.117 -0.090 0.000 1.094 216 I CA 0.658 61.864 61.300 -0.157 0.000 1.393 216 I CB -0.258 37.717 38.000 -0.042 0.000 1.078 216 I HN 0.111 nan 8.210 nan 0.000 0.417 217 Q N 1.693 121.484 119.800 -0.015 0.000 2.133 217 Q HA -0.296 4.044 4.340 -0.001 0.000 0.208 217 Q C 2.232 178.221 176.000 -0.020 0.000 0.991 217 Q CA 2.492 58.309 55.803 0.025 0.000 0.867 217 Q CB -0.165 28.565 28.738 -0.012 0.000 0.911 217 Q HN 0.553 nan 8.270 nan 0.000 0.417 218 A N 0.941 123.715 122.820 -0.077 0.000 1.933 218 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 218 A C 2.085 179.552 177.584 -0.195 0.000 1.175 218 A CA 1.378 53.355 52.037 -0.100 0.000 0.628 218 A CB -0.539 18.407 19.000 -0.091 0.000 0.814 218 A HN 0.477 nan 8.150 nan 0.000 0.444 219 I N -2.025 118.334 120.570 -0.353 0.000 2.353 219 I HA -0.162 4.007 4.170 -0.001 0.000 0.248 219 I C 2.107 177.679 176.117 -0.908 0.000 1.119 219 I CA 1.285 62.163 61.300 -0.704 0.000 1.417 219 I CB -0.783 36.658 38.000 -0.932 0.000 1.078 219 I HN 0.243 nan 8.210 nan 0.000 0.421 220 F N 1.599 121.244 119.950 -0.508 0.000 2.325 220 F HA -0.106 4.421 4.527 -0.001 0.000 0.299 220 F C 2.503 178.254 175.800 -0.082 0.000 1.090 220 F CA 0.994 58.838 58.000 -0.261 0.000 1.392 220 F CB -0.538 38.381 39.000 -0.135 0.000 1.053 220 F HN 0.067 nan 8.300 nan 0.000 0.521 221 E N 0.255 120.496 120.200 0.068 0.000 2.012 221 E HA -0.267 4.083 4.350 -0.001 0.000 0.197 221 E C 2.261 178.905 176.600 0.073 0.000 1.007 221 E CA 1.672 58.108 56.400 0.059 0.000 0.816 221 E CB -0.229 29.481 29.700 0.016 0.000 0.762 221 E HN 0.388 nan 8.360 nan 0.000 0.451 222 E N -0.561 119.645 120.200 0.010 0.000 2.118 222 E HA -0.216 4.134 4.350 -0.001 0.000 0.195 222 E C 1.731 178.468 176.600 0.229 0.000 0.992 222 E CA 1.238 57.680 56.400 0.069 0.000 0.804 222 E CB -0.089 29.620 29.700 0.015 0.000 0.741 222 E HN 0.363 nan 8.360 nan 0.000 0.458 223 W N 1.184 122.498 121.300 0.024 0.000 2.338 223 W HA -0.106 4.553 4.660 -0.001 0.000 0.304 223 W C 1.967 178.519 176.519 0.054 0.000 1.212 223 W CA 0.706 58.071 57.345 0.034 0.000 1.264 223 W CB -1.191 28.309 29.460 0.067 0.000 1.142 223 W HN 0.206 nan 8.180 nan 0.000 0.512 224 N N 0.151 119.039 118.700 0.314 0.000 2.573 224 N HA -0.128 4.612 4.740 -0.001 0.000 0.187 224 N C 1.268 176.861 175.510 0.140 0.000 1.107 224 N CA 0.560 53.732 53.050 0.204 0.000 0.918 224 N CB 0.166 38.756 38.487 0.173 0.000 0.966 224 N HN 0.131 nan 8.380 nan 0.000 0.448 225 E N 0.021 120.300 120.200 0.131 0.000 2.170 225 E HA 0.005 4.355 4.350 -0.001 0.000 0.191 225 E C 1.320 177.963 176.600 0.071 0.000 0.981 225 E CA 0.171 56.626 56.400 0.091 0.000 0.830 225 E CB -0.188 29.560 29.700 0.081 0.000 0.775 225 E HN 0.271 nan 8.360 nan 0.000 0.470 226 G N 1.887 110.728 108.800 0.069 0.000 2.485 226 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.260 226 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.260 226 G C 0.865 175.745 174.900 -0.033 0.000 1.459 226 G CA 0.168 45.272 45.100 0.005 0.000 1.060 226 G HN 0.166 nan 8.290 nan 0.000 0.546 227 E N -0.596 119.513 120.200 -0.151 0.000 2.347 227 E HA -0.020 4.330 4.350 -0.001 0.000 0.196 227 E C 2.162 178.639 176.600 -0.206 0.000 1.008 227 E CA 0.330 56.598 56.400 -0.219 0.000 0.852 227 E CB -0.152 29.262 29.700 -0.476 0.000 0.783 227 E HN 0.383 nan 8.360 nan 0.000 0.505 228 L N 1.550 122.667 121.223 -0.177 0.000 2.291 228 L HA -0.052 4.287 4.340 -0.001 0.000 0.214 228 L C 0.833 177.780 176.870 0.128 0.000 1.120 228 L CA 0.213 55.050 54.840 -0.005 0.000 0.799 228 L CB -0.601 41.468 42.059 0.016 0.000 0.925 228 L HN 0.105 nan 8.230 nan 0.000 0.446 229 D N 1.760 122.234 120.400 0.122 0.000 5.802 229 D HA -0.133 4.507 4.640 -0.001 0.000 0.186 229 D C -0.206 176.209 176.300 0.190 0.000 1.265 229 D CA 0.702 54.792 54.000 0.151 0.000 0.778 229 D CB 0.181 41.056 40.800 0.125 0.000 1.376 229 D HN 0.310 nan 8.370 nan 0.000 0.788 230 S N 2.716 118.531 115.700 0.191 0.000 2.547 230 S HA 0.204 4.673 4.470 -0.001 0.000 0.270 230 S C 0.346 175.069 174.600 0.205 0.000 1.150 230 S CA -0.934 57.398 58.200 0.221 0.000 0.850 230 S CB 0.657 63.997 63.200 0.233 0.000 1.118 230 S HN 0.312 nan 8.310 nan 0.000 0.461 231 Y N 1.854 122.208 120.300 0.090 0.000 2.128 231 Y HA -0.078 4.471 4.550 -0.000 0.000 0.284 231 Y C 1.809 177.723 175.900 0.022 0.000 1.154 231 Y CA 2.076 60.208 58.100 0.053 0.000 1.149 231 Y CB -0.474 38.016 38.460 0.049 0.000 0.976 231 Y HN 0.726 nan 8.280 nan 0.000 0.505 232 L N -0.641 120.606 121.223 0.040 0.000 2.017 232 L HA -0.262 4.078 4.340 -0.001 0.000 0.208 232 L C 2.472 179.235 176.870 -0.178 0.000 1.073 232 L CA 1.605 56.387 54.840 -0.097 0.000 0.745 232 L CB -0.626 41.431 42.059 -0.003 0.000 0.894 232 L HN 0.242 nan 8.230 nan 0.000 0.432 233 I N -0.300 120.225 120.570 -0.075 0.000 2.163 233 I HA -0.348 3.822 4.170 -0.001 0.000 0.243 233 I C 2.645 178.674 176.117 -0.147 0.000 1.085 233 I CA 1.551 62.791 61.300 -0.100 0.000 1.347 233 I CB -0.320 37.783 38.000 0.171 0.000 1.044 233 I HN 0.376 nan 8.210 nan 0.000 0.408 234 E N 1.743 121.887 120.200 -0.094 0.000 2.021 234 E HA -0.276 4.074 4.350 -0.001 0.000 0.200 234 E C 2.247 178.714 176.600 -0.220 0.000 1.015 234 E CA 2.282 58.613 56.400 -0.115 0.000 0.824 234 E CB -0.276 29.375 29.700 -0.083 0.000 0.762 234 E HN 0.636 nan 8.360 nan 0.000 0.454 235 I N -0.696 119.650 120.570 -0.373 0.000 2.800 235 I HA -0.156 4.013 4.170 -0.001 0.000 0.266 235 I C 1.828 177.768 176.117 -0.295 0.000 1.249 235 I CA 1.281 62.363 61.300 -0.363 0.000 1.458 235 I CB -0.384 37.321 38.000 -0.492 0.000 1.093 235 I HN 0.019 nan 8.210 nan 0.000 0.466 236 T N 2.501 116.848 114.554 -0.345 0.000 2.698 236 T HA -0.135 4.214 4.350 -0.001 0.000 0.260 236 T C 1.940 176.460 174.700 -0.301 0.000 1.044 236 T CA 1.814 63.657 62.100 -0.428 0.000 1.149 236 T CB -0.280 68.108 68.868 -0.801 0.000 0.864 236 T HN 0.482 nan 8.240 nan 0.000 0.419 237 K N 1.523 121.794 120.400 -0.216 0.000 2.209 237 K HA -0.147 4.172 4.320 -0.001 0.000 0.204 237 K C 1.661 178.220 176.600 -0.068 0.000 1.048 237 K CA 1.371 57.616 56.287 -0.071 0.000 0.940 237 K CB -0.234 32.276 32.500 0.016 0.000 0.729 237 K HN 0.210 nan 8.250 nan 0.000 0.451 238 E N 1.125 121.266 120.200 -0.098 0.000 2.072 238 E HA -0.083 4.267 4.350 -0.001 0.000 0.191 238 E C 2.287 178.846 176.600 -0.068 0.000 0.985 238 E CA 1.036 57.392 56.400 -0.074 0.000 0.801 238 E CB -0.371 29.273 29.700 -0.093 0.000 0.750 238 E HN 0.179 nan 8.360 nan 0.000 0.452 239 V N 1.605 121.453 119.914 -0.109 0.000 2.261 239 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 239 V C 2.550 178.607 176.094 -0.063 0.000 1.047 239 V CA 1.374 63.615 62.300 -0.098 0.000 1.015 239 V CB -0.564 31.165 31.823 -0.156 0.000 0.642 239 V HN 0.218 nan 8.190 nan 0.000 0.446 240 L N -0.554 120.613 121.223 -0.093 0.000 2.351 240 L HA -0.229 4.110 4.340 -0.001 0.000 0.220 240 L C 2.471 179.338 176.870 -0.005 0.000 1.127 240 L CA 1.465 56.252 54.840 -0.089 0.000 0.786 240 L CB -0.617 41.388 42.059 -0.090 0.000 0.914 240 L HN 0.359 nan 8.230 nan 0.000 0.443 241 K N -0.261 120.168 120.400 0.048 0.000 1.991 241 K HA -0.019 4.301 4.320 -0.001 0.000 0.207 241 K C 0.645 177.364 176.600 0.198 0.000 1.045 241 K CA 0.392 56.755 56.287 0.126 0.000 0.937 241 K CB 0.018 32.555 32.500 0.062 0.000 0.720 241 K HN 0.110 nan 8.250 nan 0.000 0.438 242 R N 2.597 123.164 120.500 0.112 0.000 2.640 242 R HA 0.031 4.370 4.340 -0.001 0.000 0.270 242 R C 0.122 176.487 176.300 0.108 0.000 1.024 242 R CA 0.509 56.657 56.100 0.080 0.000 1.085 242 R CB -0.006 30.314 30.300 0.034 0.000 0.963 242 R HN 0.077 nan 8.270 nan 0.000 0.426 243 K N 1.332 121.742 120.400 0.017 0.000 2.118 243 K HA 0.127 4.447 4.320 -0.001 0.000 0.254 243 K C -0.099 176.485 176.600 -0.027 0.000 0.961 243 K CA -1.005 55.248 56.287 -0.057 0.000 0.876 243 K CB 1.114 33.532 32.500 -0.137 0.000 1.077 243 K HN 0.438 nan 8.250 nan 0.000 0.440 244 D N 2.136 122.518 120.400 -0.031 0.000 2.583 244 D HA -0.110 4.529 4.640 -0.001 0.000 0.232 244 D C 0.382 176.670 176.300 -0.021 0.000 1.128 244 D CA 0.344 54.336 54.000 -0.014 0.000 0.859 244 D CB 0.602 41.393 40.800 -0.014 0.000 1.169 244 D HN 0.470 nan 8.370 nan 0.000 0.481 245 D N 2.146 122.539 120.400 -0.012 0.000 2.349 245 D HA -0.072 4.568 4.640 -0.001 0.000 0.224 245 D C 0.387 176.679 176.300 -0.012 0.000 1.029 245 D CA 0.525 54.517 54.000 -0.013 0.000 0.879 245 D CB -0.065 40.730 40.800 -0.008 0.000 0.906 245 D HN 0.600 nan 8.370 nan 0.000 0.528 246 E N -0.529 119.664 120.200 -0.011 0.000 2.810 246 E HA 0.447 4.797 4.350 -0.001 0.000 0.214 246 E C 0.314 176.908 176.600 -0.011 0.000 0.980 246 E CA -0.339 56.055 56.400 -0.010 0.000 1.159 246 E CB 1.464 31.161 29.700 -0.006 0.000 1.047 246 E HN 0.260 nan 8.360 nan 0.000 0.484 247 G N 0.341 109.131 108.800 -0.016 0.000 2.441 247 G HA2 0.192 4.151 3.960 -0.001 0.000 0.294 247 G HA3 0.192 4.151 3.960 -0.001 0.000 0.294 247 G C -1.160 173.721 174.900 -0.031 0.000 1.393 247 G CA -0.807 44.282 45.100 -0.018 0.000 0.796 247 G HN -0.131 nan 8.290 nan 0.000 0.494 248 E N -0.537 119.643 120.200 -0.033 0.000 2.391 248 E HA 0.559 4.909 4.350 -0.001 0.000 0.255 248 E C 0.941 177.505 176.600 -0.060 0.000 1.187 248 E CA 0.882 57.250 56.400 -0.053 0.000 0.941 248 E CB 0.570 30.244 29.700 -0.044 0.000 1.010 248 E HN 1.951 nan 8.360 nan 0.000 0.458 249 G N -0.164 108.568 108.800 -0.113 0.000 2.781 249 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.683 249 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.683 249 G C -1.076 173.740 174.900 -0.140 0.000 1.390 249 G CA -0.639 44.388 45.100 -0.120 0.000 0.850 249 G HN 0.342 nan 8.290 nan 0.000 0.557 250 Y N 0.167 120.474 120.300 0.012 0.000 2.465 250 Y HA 0.288 4.838 4.550 -0.001 0.000 0.331 250 Y C 1.998 177.902 175.900 0.007 0.000 1.102 250 Y CA 0.315 58.421 58.100 0.011 0.000 1.358 250 Y CB 0.955 39.428 38.460 0.022 0.000 1.213 250 Y HN 0.672 nan 8.280 nan 0.000 0.525 251 I N 3.454 124.107 120.570 0.138 0.000 2.121 251 I HA -0.316 3.854 4.170 -0.001 0.000 0.243 251 I C 2.040 178.200 176.117 0.071 0.000 1.047 251 I CA 1.642 62.988 61.300 0.076 0.000 1.308 251 I CB -0.524 37.503 38.000 0.045 0.000 1.015 251 I HN 0.568 nan 8.210 nan 0.000 0.410 252 V N 0.859 120.819 119.914 0.078 0.000 3.186 252 V HA -0.218 3.902 4.120 -0.001 0.000 0.270 252 V C 1.523 177.653 176.094 0.060 0.000 1.149 252 V CA 2.147 64.461 62.300 0.022 0.000 1.160 252 V CB -1.008 30.785 31.823 -0.050 0.000 0.758 252 V HN 0.513 nan 8.190 nan 0.000 0.516 253 D N -0.676 119.787 120.400 0.105 0.000 2.327 253 D HA 0.023 4.662 4.640 -0.001 0.000 0.205 253 D C 1.683 178.025 176.300 0.071 0.000 0.989 253 D CA 0.295 54.358 54.000 0.104 0.000 0.873 253 D CB 0.091 40.969 40.800 0.130 0.000 0.955 253 D HN 0.410 nan 8.370 nan 0.000 0.515 254 K N 0.655 121.089 120.400 0.057 0.000 2.404 254 K HA 0.211 4.531 4.320 -0.001 0.000 0.194 254 K C 0.747 177.361 176.600 0.024 0.000 1.023 254 K CA -0.118 56.191 56.287 0.037 0.000 1.094 254 K CB 1.122 33.640 32.500 0.030 0.000 0.841 254 K HN 0.192 nan 8.250 nan 0.000 0.523 255 I N 1.939 122.522 120.570 0.021 0.000 2.395 255 I HA 0.062 4.232 4.170 -0.001 0.000 0.289 255 I C 0.167 176.292 176.117 0.015 0.000 1.023 255 I CA -0.993 60.312 61.300 0.008 0.000 1.350 255 I CB 0.745 38.740 38.000 -0.008 0.000 1.409 255 I HN -0.144 nan 8.210 nan 0.000 0.507 256 L N 6.869 128.098 121.223 0.011 0.000 2.410 256 L HA 0.106 4.446 4.340 -0.001 0.000 0.273 256 L C 0.299 177.180 176.870 0.018 0.000 1.152 256 L CA -0.104 54.746 54.840 0.017 0.000 0.855 256 L CB 0.318 42.385 42.059 0.013 0.000 1.129 256 L HN 0.574 nan 8.230 nan 0.000 0.463 257 D N 4.764 125.181 120.400 0.029 0.000 2.671 257 D HA 0.041 4.681 4.640 -0.001 0.000 0.228 257 D C -0.583 175.739 176.300 0.036 0.000 1.102 257 D CA 0.170 54.190 54.000 0.034 0.000 1.044 257 D CB -0.404 40.425 40.800 0.050 0.000 1.113 257 D HN 0.392 nan 8.370 nan 0.000 0.480 258 K N 0.690 121.105 120.400 0.024 0.000 2.740 258 K HA 0.466 4.786 4.320 -0.001 0.000 0.246 258 K C -0.984 175.624 176.600 0.014 0.000 1.021 258 K CA -0.628 55.679 56.287 0.033 0.000 1.021 258 K CB 1.948 34.468 32.500 0.034 0.000 1.233 258 K HN 0.298 nan 8.250 nan 0.000 0.497 259 A N 2.130 124.956 122.820 0.011 0.000 2.451 259 A HA 0.457 4.776 4.320 -0.001 0.000 0.266 259 A C 0.619 178.196 177.584 -0.012 0.000 1.119 259 A CA 0.079 52.100 52.037 -0.027 0.000 0.786 259 A CB 0.193 19.159 19.000 -0.057 0.000 1.061 259 A HN 0.732 nan 8.150 nan 0.000 0.503 260 G N 1.550 110.328 108.800 -0.037 0.000 2.572 260 G HA2 0.456 4.416 3.960 -0.001 0.000 0.261 260 G HA3 0.456 4.416 3.960 -0.001 0.000 0.261 260 G C -0.222 174.644 174.900 -0.055 0.000 1.197 260 G CA -0.068 45.014 45.100 -0.030 0.000 0.870 260 G HN 1.323 nan 8.290 nan 0.000 0.548 261 N N -1.792 116.892 118.700 -0.027 0.000 2.446 261 N HA 0.318 5.058 4.740 -0.001 0.000 0.272 261 N C -0.835 174.654 175.510 -0.034 0.000 1.127 261 N CA -0.880 52.157 53.050 -0.021 0.000 0.896 261 N CB 1.955 40.480 38.487 0.064 0.000 1.658 261 N HN 0.321 nan 8.380 nan 0.000 0.483 262 K N 1.083 121.444 120.400 -0.065 0.000 2.758 262 K HA 0.385 4.704 4.320 -0.001 0.000 0.208 262 K C 0.599 176.987 176.600 -0.353 0.000 1.091 262 K CA 0.100 56.301 56.287 -0.144 0.000 1.059 262 K CB 0.405 32.846 32.500 -0.098 0.000 0.801 262 K HN 0.867 nan 8.250 nan 0.000 0.470 263 G N 0.354 108.878 108.800 -0.460 0.000 2.399 263 G HA2 -0.413 3.546 3.960 -0.001 0.000 0.216 263 G HA3 -0.413 3.546 3.960 -0.001 0.000 0.216 263 G C 1.249 175.307 174.900 -1.402 0.000 1.096 263 G CA 0.628 45.090 45.100 -1.064 0.000 0.650 263 G HN 0.366 nan 8.290 nan 0.000 0.512 264 T N -0.130 113.864 114.554 -0.934 0.000 2.684 264 T HA 0.111 4.461 4.350 -0.001 0.000 0.267 264 T C 2.568 176.978 174.700 -0.483 0.000 1.036 264 T CA 2.353 64.137 62.100 -0.526 0.000 1.148 264 T CB -1.084 67.660 68.868 -0.207 0.000 0.863 264 T HN 1.471 nan 8.240 nan 0.000 0.436 265 G N 1.871 110.203 108.800 -0.781 0.000 2.446 265 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.217 265 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.217 265 G C 1.527 176.075 174.900 -0.586 0.000 1.168 265 G CA 1.109 45.512 45.100 -1.160 0.000 0.771 265 G HN 0.645 nan 8.290 nan 0.000 0.551 266 K N -0.769 119.370 120.400 -0.435 0.000 2.103 266 K HA -0.155 4.165 4.320 -0.001 0.000 0.207 266 K C 2.240 178.795 176.600 -0.077 0.000 1.048 266 K CA 1.503 57.641 56.287 -0.248 0.000 0.930 266 K CB -0.267 32.139 32.500 -0.156 0.000 0.716 266 K HN 0.412 nan 8.250 nan 0.000 0.444 267 W N 1.422 122.612 121.300 -0.183 0.000 2.388 267 W HA -0.060 4.600 4.660 -0.001 0.000 0.294 267 W C 2.245 178.732 176.519 -0.053 0.000 1.212 267 W CA 1.228 58.502 57.345 -0.119 0.000 1.271 267 W CB -1.287 28.072 29.460 -0.169 0.000 1.126 267 W HN 0.155 nan 8.180 nan 0.000 0.535 268 T N 0.199 114.780 114.554 0.046 0.000 2.622 268 T HA -0.209 4.141 4.350 -0.001 0.000 0.266 268 T C 2.057 176.748 174.700 -0.016 0.000 1.047 268 T CA 2.338 64.405 62.100 -0.055 0.000 1.159 268 T CB -0.784 67.972 68.868 -0.187 0.000 0.863 268 T HN -0.025 nan 8.240 nan 0.000 0.422 269 S N 0.988 116.641 115.700 -0.077 0.000 2.359 269 S HA -0.161 4.308 4.470 -0.001 0.000 0.224 269 S C 2.124 176.748 174.600 0.041 0.000 1.035 269 S CA 1.322 59.486 58.200 -0.061 0.000 1.018 269 S CB -0.391 62.705 63.200 -0.174 0.000 0.876 269 S HN 0.568 nan 8.310 nan 0.000 0.448 270 E N 0.557 120.814 120.200 0.095 0.000 2.086 270 E HA -0.176 4.174 4.350 -0.001 0.000 0.200 270 E C 2.295 179.014 176.600 0.198 0.000 1.012 270 E CA 1.415 57.913 56.400 0.163 0.000 0.812 270 E CB -0.264 29.570 29.700 0.225 0.000 0.743 270 E HN 0.384 nan 8.360 nan 0.000 0.453 271 S N -0.131 115.717 115.700 0.248 0.000 2.368 271 S HA -0.172 4.297 4.470 -0.001 0.000 0.225 271 S C 2.018 176.754 174.600 0.226 0.000 1.030 271 S CA 1.104 59.492 58.200 0.313 0.000 0.999 271 S CB -0.172 63.276 63.200 0.414 0.000 0.844 271 S HN 0.363 nan 8.310 nan 0.000 0.459 272 A N 1.634 124.545 122.820 0.152 0.000 1.865 272 A HA -0.048 4.271 4.320 -0.001 0.000 0.217 272 A C 2.164 179.812 177.584 0.107 0.000 1.191 272 A CA 1.723 53.827 52.037 0.112 0.000 0.623 272 A CB -1.033 18.004 19.000 0.062 0.000 0.826 272 A HN 0.571 nan 8.150 nan 0.000 0.444 273 L N -0.592 120.694 121.223 0.104 0.000 2.127 273 L HA -0.226 4.114 4.340 -0.001 0.000 0.211 273 L C 2.310 179.243 176.870 0.105 0.000 1.089 273 L CA 1.699 56.600 54.840 0.102 0.000 0.757 273 L CB -0.534 41.590 42.059 0.107 0.000 0.899 273 L HN 0.451 nan 8.230 nan 0.000 0.434 274 D N -0.035 120.443 120.400 0.129 0.000 2.234 274 D HA -0.068 4.572 4.640 -0.001 0.000 0.205 274 D C 2.030 178.387 176.300 0.095 0.000 0.962 274 D CA 0.974 55.049 54.000 0.125 0.000 0.855 274 D CB 0.344 41.251 40.800 0.178 0.000 0.951 274 D HN 0.328 nan 8.370 nan 0.000 0.500 275 L N -0.883 120.400 121.223 0.099 0.000 2.640 275 L HA 0.218 4.558 4.340 -0.001 0.000 0.230 275 L C 1.481 178.379 176.870 0.046 0.000 1.123 275 L CA 0.375 55.249 54.840 0.056 0.000 0.900 275 L CB 0.624 42.726 42.059 0.072 0.000 1.146 275 L HN 0.058 nan 8.230 nan 0.000 0.484 276 G N 0.373 109.211 108.800 0.063 0.000 2.143 276 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.249 276 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.249 276 G C 0.227 175.171 174.900 0.074 0.000 0.981 276 G CA 0.097 45.235 45.100 0.062 0.000 0.665 276 G HN 0.103 nan 8.290 nan 0.000 0.528 277 V N 2.752 122.715 119.914 0.082 0.000 2.488 277 V HA 0.410 4.530 4.120 -0.001 0.000 0.277 277 V C -1.201 174.949 176.094 0.093 0.000 1.046 277 V CA -1.106 61.248 62.300 0.090 0.000 0.986 277 V CB 1.327 33.204 31.823 0.090 0.000 0.989 277 V HN 0.257 nan 8.190 nan 0.000 0.475 278 P HA 0.198 nan 4.420 nan 0.000 0.274 278 P C -0.599 176.744 177.300 0.073 0.000 1.291 278 P CA -0.107 63.069 63.100 0.128 0.000 0.815 278 P CB 0.826 32.652 31.700 0.211 0.000 0.897 279 L N 7.521 128.761 121.223 0.028 0.000 2.732 279 L HA 0.338 4.678 4.340 -0.001 0.000 0.246 279 L C -1.599 175.237 176.870 -0.056 0.000 1.407 279 L CA -1.919 52.892 54.840 -0.048 0.000 0.861 279 L CB 1.120 43.153 42.059 -0.045 0.000 1.161 279 L HN 0.111 nan 8.230 nan 0.000 0.510 280 P HA -0.217 nan 4.420 nan 0.000 0.215 280 P C 1.652 178.928 177.300 -0.039 0.000 1.157 280 P CA 1.282 64.382 63.100 0.000 0.000 0.868 280 P CB 0.499 32.234 31.700 0.058 0.000 0.788 281 L N -0.893 120.270 121.223 -0.101 0.000 2.027 281 L HA -0.097 4.242 4.340 -0.001 0.000 0.206 281 L C 2.633 179.443 176.870 -0.099 0.000 1.074 281 L CA 1.472 56.260 54.840 -0.087 0.000 0.745 281 L CB -0.605 41.386 42.059 -0.112 0.000 0.898 281 L HN -0.221 nan 8.230 nan 0.000 0.433 282 I N -0.696 119.792 120.570 -0.136 0.000 2.252 282 I HA -0.267 3.902 4.170 -0.001 0.000 0.245 282 I C 2.315 178.317 176.117 -0.192 0.000 1.102 282 I CA 1.635 62.839 61.300 -0.160 0.000 1.385 282 I CB -0.711 37.171 38.000 -0.198 0.000 1.064 282 I HN 0.276 nan 8.210 nan 0.000 0.414 283 T N 0.126 114.562 114.554 -0.197 0.000 2.759 283 T HA -0.156 4.193 4.350 -0.001 0.000 0.269 283 T C 1.789 176.337 174.700 -0.254 0.000 1.042 283 T CA 1.125 63.047 62.100 -0.296 0.000 1.140 283 T CB -0.219 68.540 68.868 -0.182 0.000 0.864 283 T HN 0.296 nan 8.240 nan 0.000 0.455 284 E N 1.546 121.711 120.200 -0.057 0.000 2.077 284 E HA -0.096 4.253 4.350 -0.001 0.000 0.193 284 E C 2.712 179.302 176.600 -0.017 0.000 0.989 284 E CA 1.472 57.899 56.400 0.046 0.000 0.800 284 E CB -0.393 29.338 29.700 0.052 0.000 0.746 284 E HN 0.686 nan 8.360 nan 0.000 0.452 285 S N 0.248 115.904 115.700 -0.074 0.000 2.428 285 S HA -0.062 4.408 4.470 -0.001 0.000 0.230 285 S C 2.264 176.799 174.600 -0.109 0.000 1.014 285 S CA 0.790 58.949 58.200 -0.067 0.000 0.957 285 S CB -0.460 62.716 63.200 -0.040 0.000 0.784 285 S HN 0.009 nan 8.310 nan 0.000 0.499 286 V N 0.992 120.766 119.914 -0.234 0.000 2.343 286 V HA -0.105 4.014 4.120 -0.001 0.000 0.247 286 V C 2.207 177.904 176.094 -0.660 0.000 1.051 286 V CA 1.771 63.800 62.300 -0.452 0.000 1.036 286 V CB -0.912 30.497 31.823 -0.691 0.000 0.654 286 V HN 0.443 nan 8.190 nan 0.000 0.451 287 F N 0.507 120.231 119.950 -0.377 0.000 2.259 287 F HA 0.048 4.575 4.527 -0.000 0.000 0.298 287 F C 2.358 178.071 175.800 -0.144 0.000 1.088 287 F CA 0.628 58.457 58.000 -0.286 0.000 1.358 287 F CB -1.280 37.641 39.000 -0.132 0.000 1.040 287 F HN 0.097 nan 8.300 nan 0.000 0.505 288 A N 0.390 123.242 122.820 0.053 0.000 1.908 288 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 288 A C 2.439 180.032 177.584 0.015 0.000 1.181 288 A CA 1.598 53.650 52.037 0.026 0.000 0.627 288 A CB -0.611 18.387 19.000 -0.004 0.000 0.818 288 A HN 0.278 nan 8.150 nan 0.000 0.445 289 R N -1.653 118.823 120.500 -0.040 0.000 2.070 289 R HA -0.148 4.192 4.340 -0.001 0.000 0.233 289 R C 2.095 178.502 176.300 0.178 0.000 1.137 289 R CA 1.713 57.816 56.100 0.005 0.000 0.945 289 R CB -0.662 29.598 30.300 -0.068 0.000 0.845 289 R HN 0.615 nan 8.270 nan 0.000 0.430 290 Y N 0.904 121.240 120.300 0.060 0.000 2.030 290 Y HA -0.237 4.312 4.550 -0.001 0.000 0.274 290 Y C 2.317 178.213 175.900 -0.006 0.000 1.153 290 Y CA 0.624 58.761 58.100 0.061 0.000 1.115 290 Y CB -1.069 37.460 38.460 0.114 0.000 0.969 290 Y HN 0.062 nan 8.280 nan 0.000 0.488 291 I N 0.216 120.844 120.570 0.098 0.000 2.657 291 I HA -0.287 3.883 4.170 -0.001 0.000 0.261 291 I C 2.348 178.522 176.117 0.095 0.000 1.212 291 I CA 1.552 62.828 61.300 -0.039 0.000 1.453 291 I CB -0.238 37.734 38.000 -0.046 0.000 1.092 291 I HN 0.303 nan 8.210 nan 0.000 0.452 292 S N -0.928 114.845 115.700 0.121 0.000 2.461 292 S HA -0.142 4.328 4.470 -0.001 0.000 0.228 292 S C 1.986 176.678 174.600 0.154 0.000 1.005 292 S CA 1.069 59.338 58.200 0.116 0.000 0.942 292 S CB -0.805 62.440 63.200 0.075 0.000 0.776 292 S HN 0.610 nan 8.310 nan 0.000 0.514 293 T N -2.445 112.240 114.554 0.219 0.000 3.085 293 T HA 0.084 4.434 4.350 -0.001 0.000 0.263 293 T C 0.662 175.513 174.700 0.252 0.000 1.127 293 T CA 0.212 62.440 62.100 0.213 0.000 1.103 293 T CB -0.733 68.258 68.868 0.206 0.000 0.921 293 T HN 0.388 nan 8.240 nan 0.000 0.510 294 Y N 1.615 121.938 120.300 0.038 0.000 2.706 294 Y HA 0.448 4.998 4.550 -0.001 0.000 0.362 294 Y C 1.768 177.682 175.900 0.023 0.000 1.107 294 Y CA -1.368 56.749 58.100 0.027 0.000 1.477 294 Y CB -0.339 38.142 38.460 0.034 0.000 1.326 294 Y HN 0.121 nan 8.280 nan 0.000 0.499 295 K N 0.813 121.281 120.400 0.113 0.000 2.020 295 K HA -0.196 4.124 4.320 -0.001 0.000 0.212 295 K C 1.431 178.056 176.600 0.042 0.000 1.050 295 K CA 2.154 58.482 56.287 0.069 0.000 0.929 295 K CB -0.164 32.364 32.500 0.045 0.000 0.714 295 K HN 0.259 nan 8.250 nan 0.000 0.443 296 D N 0.568 120.972 120.400 0.006 0.000 2.116 296 D HA -0.185 4.454 4.640 -0.001 0.000 0.193 296 D C 1.638 177.940 176.300 0.004 0.000 0.998 296 D CA 1.683 55.677 54.000 -0.010 0.000 0.836 296 D CB -0.117 40.657 40.800 -0.045 0.000 0.951 296 D HN 0.562 nan 8.370 nan 0.000 0.449 297 E N 0.183 120.393 120.200 0.017 0.000 2.299 297 E HA 0.004 4.353 4.350 -0.001 0.000 0.193 297 E C 2.152 178.789 176.600 0.062 0.000 0.998 297 E CA 0.154 56.580 56.400 0.042 0.000 0.851 297 E CB 0.054 29.798 29.700 0.073 0.000 0.795 297 E HN 0.187 nan 8.360 nan 0.000 0.492 298 R N 0.726 121.272 120.500 0.077 0.000 2.075 298 R HA -0.056 4.284 4.340 -0.001 0.000 0.232 298 R C 2.395 178.722 176.300 0.046 0.000 1.126 298 R CA 0.735 56.876 56.100 0.069 0.000 0.963 298 R CB -0.262 30.087 30.300 0.081 0.000 0.858 298 R HN 0.004 nan 8.270 nan 0.000 0.435 299 V N 1.374 121.311 119.914 0.038 0.000 2.295 299 V HA -0.290 3.829 4.120 -0.001 0.000 0.246 299 V C 2.049 178.156 176.094 0.022 0.000 1.049 299 V CA 1.799 64.114 62.300 0.026 0.000 1.024 299 V CB -0.285 31.550 31.823 0.020 0.000 0.648 299 V HN 0.297 nan 8.190 nan 0.000 0.447 300 K N -0.146 120.267 120.400 0.021 0.000 2.057 300 K HA -0.137 4.183 4.320 -0.001 0.000 0.207 300 K C 2.137 178.749 176.600 0.021 0.000 1.049 300 K CA 1.583 57.881 56.287 0.018 0.000 0.931 300 K CB -0.372 32.136 32.500 0.014 0.000 0.714 300 K HN 0.491 nan 8.250 nan 0.000 0.440 301 A N 0.950 123.787 122.820 0.028 0.000 2.067 301 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 301 A C 2.060 179.659 177.584 0.025 0.000 1.156 301 A CA 1.455 53.509 52.037 0.028 0.000 0.683 301 A CB -0.410 18.612 19.000 0.037 0.000 0.808 301 A HN 0.369 nan 8.150 nan 0.000 0.455 302 S N 0.219 115.934 115.700 0.025 0.000 2.423 302 S HA -0.110 4.360 4.470 -0.001 0.000 0.231 302 S C 1.527 176.137 174.600 0.017 0.000 1.014 302 S CA 1.346 59.559 58.200 0.022 0.000 0.965 302 S CB -0.319 62.895 63.200 0.022 0.000 0.785 302 S HN 0.586 nan 8.310 nan 0.000 0.495 303 K N 0.231 120.641 120.400 0.016 0.000 2.444 303 K HA 0.295 4.614 4.320 -0.001 0.000 0.193 303 K C 0.717 177.324 176.600 0.011 0.000 1.024 303 K CA 0.321 56.616 56.287 0.012 0.000 1.077 303 K CB 0.474 32.981 32.500 0.011 0.000 0.833 303 K HN 0.328 nan 8.250 nan 0.000 0.517 304 V N -0.125 119.797 119.914 0.013 0.000 3.229 304 V HA 0.058 4.178 4.120 -0.001 0.000 0.239 304 V C -0.312 175.789 176.094 0.012 0.000 1.390 304 V CA -0.053 62.254 62.300 0.012 0.000 1.231 304 V CB 0.555 32.385 31.823 0.012 0.000 1.025 304 V HN 0.055 nan 8.190 nan 0.000 0.461 305 L N 2.795 124.026 121.223 0.014 0.000 2.283 305 L HA 0.438 4.778 4.340 -0.001 0.000 0.287 305 L C 0.810 177.688 176.870 0.013 0.000 1.073 305 L CA 0.289 55.138 54.840 0.014 0.000 0.822 305 L CB 0.440 42.509 42.059 0.017 0.000 1.186 305 L HN 0.337 nan 8.230 nan 0.000 0.436 306 S N 1.550 117.257 115.700 0.011 0.000 2.596 306 S HA 0.845 5.315 4.470 -0.001 0.000 0.260 306 S C 0.388 174.995 174.600 0.012 0.000 1.336 306 S CA -0.159 58.047 58.200 0.011 0.000 0.993 306 S CB 1.382 64.588 63.200 0.009 0.000 0.923 306 S HN 0.890 nan 8.310 nan 0.000 0.567 307 G N -0.416 108.391 108.800 0.011 0.000 2.368 307 G HA2 0.524 4.483 3.960 -0.001 0.000 0.293 307 G HA3 0.524 4.483 3.960 -0.001 0.000 0.293 307 G C -3.446 171.461 174.900 0.012 0.000 1.467 307 G CA -1.131 43.976 45.100 0.012 0.000 0.804 307 G HN 0.621 nan 8.290 nan 0.000 0.535 308 P HA 0.470 nan 4.420 nan 0.000 0.263 308 P C 0.069 177.377 177.300 0.014 0.000 1.195 308 P CA 0.139 63.248 63.100 0.014 0.000 0.762 308 P CB 1.312 33.022 31.700 0.016 0.000 0.799 309 A N 3.564 126.392 122.820 0.013 0.000 3.106 309 A HA 0.386 4.706 4.320 -0.001 0.000 0.306 309 A C -0.009 177.584 177.584 0.016 0.000 1.192 309 A CA -0.542 51.503 52.037 0.014 0.000 0.994 309 A CB -0.903 18.103 19.000 0.011 0.000 1.107 309 A HN 0.558 nan 8.150 nan 0.000 0.585 310 L N -1.753 119.483 121.223 0.021 0.000 2.265 310 L HA 0.544 4.884 4.340 -0.001 0.000 0.288 310 L C -0.093 176.802 176.870 0.042 0.000 1.058 310 L CA -0.602 54.252 54.840 0.024 0.000 0.809 310 L CB 0.383 42.455 42.059 0.021 0.000 1.179 310 L HN 0.147 nan 8.230 nan 0.000 0.429 311 D N 2.078 122.500 120.400 0.036 0.000 2.399 311 D HA 0.034 4.673 4.640 -0.001 0.000 0.241 311 D C -0.805 175.549 176.300 0.091 0.000 1.133 311 D CA -0.008 54.026 54.000 0.057 0.000 0.890 311 D CB 0.790 41.606 40.800 0.027 0.000 1.201 311 D HN 0.572 nan 8.370 nan 0.000 0.432 312 F N 2.081 122.017 119.950 -0.023 0.000 2.445 312 F HA 0.127 4.653 4.527 -0.000 0.000 0.359 312 F C 0.801 176.586 175.800 -0.024 0.000 1.101 312 F CA -0.316 57.668 58.000 -0.025 0.000 1.177 312 F CB 0.629 39.611 39.000 -0.030 0.000 1.110 312 F HN 0.157 nan 8.300 nan 0.000 0.522 313 S N 2.879 118.124 115.700 -0.758 0.000 2.749 313 S HA 0.428 4.898 4.470 -0.001 0.000 0.246 313 S C 0.577 174.735 174.600 -0.736 0.000 1.023 313 S CA -0.160 57.687 58.200 -0.587 0.000 1.012 313 S CB -0.031 63.001 63.200 -0.281 0.000 0.942 313 S HN 0.788 nan 8.310 nan 0.000 0.531 314 G N 0.937 108.874 108.800 -1.438 0.000 2.606 314 G HA2 0.472 4.432 3.960 -0.001 0.000 0.262 314 G HA3 0.472 4.432 3.960 -0.001 0.000 0.262 314 G C -1.238 173.469 174.900 -0.323 0.000 1.394 314 G CA -0.578 44.076 45.100 -0.744 0.000 1.044 314 G HN 0.225 nan 8.290 nan 0.000 0.553 315 D N -0.604 119.799 120.400 0.005 0.000 2.336 315 D HA 0.198 4.838 4.640 -0.001 0.000 0.249 315 D C 1.371 177.818 176.300 0.245 0.000 1.213 315 D CA -0.145 53.913 54.000 0.097 0.000 0.870 315 D CB 1.024 41.852 40.800 0.046 0.000 1.076 315 D HN 0.292 nan 8.370 nan 0.000 0.483 316 K N 2.918 123.468 120.400 0.251 0.000 2.009 316 K HA -0.171 4.148 4.320 -0.001 0.000 0.210 316 K C 1.744 178.379 176.600 0.060 0.000 1.049 316 K CA 0.908 57.311 56.287 0.195 0.000 0.929 316 K CB 0.082 32.662 32.500 0.133 0.000 0.714 316 K HN 0.334 nan 8.250 nan 0.000 0.440 317 K N 1.507 121.934 120.400 0.044 0.000 2.147 317 K HA -0.215 4.105 4.320 -0.001 0.000 0.205 317 K C 2.024 178.635 176.600 0.018 0.000 1.049 317 K CA 1.450 57.748 56.287 0.017 0.000 0.936 317 K CB 0.072 32.580 32.500 0.012 0.000 0.722 317 K HN 0.167 nan 8.250 nan 0.000 0.446 318 E N 0.073 120.291 120.200 0.030 0.000 2.051 318 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 318 E C 1.745 178.346 176.600 0.000 0.000 0.991 318 E CA 1.266 57.676 56.400 0.016 0.000 0.799 318 E CB 0.165 29.882 29.700 0.029 0.000 0.748 318 E HN 0.090 nan 8.360 nan 0.000 0.449 319 V N 1.027 120.951 119.914 0.017 0.000 2.667 319 V HA -0.181 3.938 4.120 -0.001 0.000 0.252 319 V C 2.157 178.209 176.094 -0.070 0.000 1.065 319 V CA 1.166 63.441 62.300 -0.041 0.000 1.083 319 V CB -0.337 31.438 31.823 -0.080 0.000 0.692 319 V HN 0.329 nan 8.190 nan 0.000 0.468 320 I N 0.281 120.831 120.570 -0.033 0.000 2.252 320 I HA -0.187 3.982 4.170 -0.001 0.000 0.245 320 I C 2.605 178.787 176.117 0.108 0.000 1.102 320 I CA 1.548 62.870 61.300 0.037 0.000 1.385 320 I CB -0.355 37.656 38.000 0.019 0.000 1.064 320 I HN 0.316 nan 8.210 nan 0.000 0.414 321 E N 1.884 122.105 120.200 0.034 0.000 2.085 321 E HA -0.232 4.118 4.350 -0.001 0.000 0.194 321 E C 2.039 178.545 176.600 -0.156 0.000 0.994 321 E CA 1.666 58.044 56.400 -0.037 0.000 0.801 321 E CB -0.116 29.551 29.700 -0.056 0.000 0.743 321 E HN 0.259 nan 8.360 nan 0.000 0.453 322 K N -0.196 120.120 120.400 -0.141 0.000 2.063 322 K HA -0.142 4.178 4.320 -0.001 0.000 0.208 322 K C 2.261 178.717 176.600 -0.241 0.000 1.048 322 K CA 1.634 57.803 56.287 -0.198 0.000 0.928 322 K CB -0.296 32.113 32.500 -0.150 0.000 0.713 322 K HN 0.237 nan 8.250 nan 0.000 0.442 323 I N 0.542 121.006 120.570 -0.178 0.000 2.226 323 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 323 I C 2.660 178.602 176.117 -0.290 0.000 1.100 323 I CA 1.034 62.223 61.300 -0.184 0.000 1.374 323 I CB -0.214 37.785 38.000 -0.003 0.000 1.057 323 I HN 0.150 nan 8.210 nan 0.000 0.413 324 R N 1.380 121.602 120.500 -0.464 0.000 2.083 324 R HA -0.224 4.116 4.340 -0.001 0.000 0.237 324 R C 2.257 178.222 176.300 -0.559 0.000 1.137 324 R CA 1.737 57.239 56.100 -0.997 0.000 0.951 324 R CB -0.101 29.522 30.300 -1.127 0.000 0.851 324 R HN 0.308 nan 8.270 nan 0.000 0.434 325 K N -0.250 119.849 120.400 -0.501 0.000 2.032 325 K HA -0.128 4.191 4.320 -0.001 0.000 0.209 325 K C 2.121 178.653 176.600 -0.113 0.000 1.048 325 K CA 1.572 57.523 56.287 -0.560 0.000 0.927 325 K CB -0.207 31.759 32.500 -0.889 0.000 0.712 325 K HN 0.230 nan 8.250 nan 0.000 0.441 326 A N 1.289 124.005 122.820 -0.173 0.000 1.933 326 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 326 A C 2.111 179.847 177.584 0.254 0.000 1.175 326 A CA 1.189 53.189 52.037 -0.060 0.000 0.628 326 A CB -0.518 18.250 19.000 -0.386 0.000 0.814 326 A HN 0.251 nan 8.150 nan 0.000 0.444 327 L N -1.932 119.407 121.223 0.194 0.000 2.017 327 L HA -0.150 4.190 4.340 -0.001 0.000 0.208 327 L C 2.331 179.333 176.870 0.219 0.000 1.073 327 L CA 2.178 57.198 54.840 0.301 0.000 0.745 327 L CB -0.687 41.452 42.059 0.134 0.000 0.894 327 L HN 0.486 nan 8.230 nan 0.000 0.432 328 Y N -0.649 119.653 120.300 0.003 0.000 2.070 328 Y HA -0.339 4.210 4.550 -0.001 0.000 0.280 328 Y C 2.431 178.375 175.900 0.073 0.000 1.148 328 Y CA 1.869 59.963 58.100 -0.010 0.000 1.125 328 Y CB -0.974 37.526 38.460 0.068 0.000 0.975 328 Y HN 0.311 nan 8.280 nan 0.000 0.492 329 F N 0.174 120.173 119.950 0.082 0.000 2.063 329 F HA -0.350 4.176 4.527 -0.000 0.000 0.298 329 F C 2.522 178.303 175.800 -0.031 0.000 1.109 329 F CA 2.483 60.478 58.000 -0.008 0.000 1.212 329 F CB -0.704 38.338 39.000 0.070 0.000 0.973 329 F HN -0.003 nan 8.300 nan 0.000 0.480 330 S N -0.483 115.407 115.700 0.317 0.000 2.387 330 S HA -0.171 4.299 4.470 -0.001 0.000 0.226 330 S C 1.904 176.544 174.600 0.067 0.000 1.026 330 S CA 1.097 59.446 58.200 0.249 0.000 0.972 330 S CB -0.297 63.111 63.200 0.345 0.000 0.814 330 S HN 0.317 nan 8.310 nan 0.000 0.477 331 K N 1.117 121.532 120.400 0.026 0.000 2.074 331 K HA -0.058 4.262 4.320 -0.001 0.000 0.209 331 K C 1.870 178.506 176.600 0.060 0.000 1.048 331 K CA 1.309 57.622 56.287 0.044 0.000 0.926 331 K CB -0.276 32.150 32.500 -0.124 0.000 0.713 331 K HN 0.299 nan 8.250 nan 0.000 0.444 332 I N 0.486 120.927 120.570 -0.215 0.000 2.226 332 I HA -0.320 3.850 4.170 -0.001 0.000 0.245 332 I C 2.232 178.275 176.117 -0.124 0.000 1.100 332 I CA 0.881 62.055 61.300 -0.211 0.000 1.374 332 I CB -0.207 37.548 38.000 -0.408 0.000 1.057 332 I HN 0.272 nan 8.210 nan 0.000 0.413 333 M N -0.130 119.380 119.600 -0.150 0.000 2.080 333 M HA -0.224 4.256 4.480 -0.001 0.000 0.260 333 M C 2.592 178.829 176.300 -0.106 0.000 1.068 333 M CA 1.736 56.989 55.300 -0.078 0.000 1.109 333 M CB -1.542 31.063 32.600 0.009 0.000 1.342 333 M HN 0.232 nan 8.290 nan 0.000 0.405 334 S N -0.351 115.339 115.700 -0.016 0.000 2.353 334 S HA -0.176 4.294 4.470 -0.001 0.000 0.222 334 S C 1.971 176.578 174.600 0.013 0.000 1.035 334 S CA 1.331 59.508 58.200 -0.039 0.000 1.025 334 S CB -0.327 62.878 63.200 0.007 0.000 0.902 334 S HN 0.407 nan 8.310 nan 0.000 0.440 335 Y N 1.831 122.153 120.300 0.037 0.000 2.224 335 Y HA 0.040 4.590 4.550 -0.001 0.000 0.289 335 Y C 2.747 178.767 175.900 0.200 0.000 1.146 335 Y CA 0.674 58.885 58.100 0.186 0.000 1.182 335 Y CB -1.035 37.574 38.460 0.248 0.000 0.983 335 Y HN 0.376 nan 8.280 nan 0.000 0.524 336 A N -0.083 122.827 122.820 0.150 0.000 1.892 336 A HA -0.314 4.006 4.320 -0.001 0.000 0.218 336 A C 2.132 179.751 177.584 0.059 0.000 1.188 336 A CA 2.151 54.214 52.037 0.043 0.000 0.631 336 A CB -0.780 18.190 19.000 -0.050 0.000 0.822 336 A HN 0.536 nan 8.150 nan 0.000 0.447 337 Q N -1.078 118.682 119.800 -0.066 0.000 2.079 337 Q HA -0.067 4.273 4.340 -0.001 0.000 0.200 337 Q C 2.262 178.242 176.000 -0.034 0.000 0.974 337 Q CA 1.213 56.938 55.803 -0.131 0.000 0.840 337 Q CB -0.449 28.096 28.738 -0.321 0.000 0.898 337 Q HN 0.692 nan 8.270 nan 0.000 0.430 338 G N -0.290 108.490 108.800 -0.032 0.000 2.418 338 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.217 338 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.217 338 G C 1.025 175.891 174.900 -0.056 0.000 1.158 338 G CA 0.549 45.601 45.100 -0.080 0.000 0.771 338 G HN 0.229 nan 8.290 nan 0.000 0.545 339 F N 1.469 121.457 119.950 0.062 0.000 2.234 339 F HA 0.191 4.718 4.527 -0.001 0.000 0.296 339 F C 2.984 178.799 175.800 0.025 0.000 1.089 339 F CA 0.806 58.856 58.000 0.082 0.000 1.343 339 F CB -0.116 38.978 39.000 0.156 0.000 1.040 339 F HN 0.224 nan 8.300 nan 0.000 0.498 340 A N -0.343 122.584 122.820 0.179 0.000 1.933 340 A HA -0.284 4.036 4.320 -0.001 0.000 0.218 340 A C 2.124 179.761 177.584 0.088 0.000 1.175 340 A CA 1.907 54.006 52.037 0.103 0.000 0.628 340 A CB -0.935 18.125 19.000 0.100 0.000 0.814 340 A HN 0.488 nan 8.150 nan 0.000 0.444 341 Q N -0.221 119.630 119.800 0.086 0.000 2.020 341 Q HA -0.129 4.211 4.340 -0.001 0.000 0.202 341 Q C 1.940 178.028 176.000 0.147 0.000 0.982 341 Q CA 1.655 57.523 55.803 0.109 0.000 0.838 341 Q CB -0.337 28.461 28.738 0.100 0.000 0.899 341 Q HN 0.626 nan 8.270 nan 0.000 0.423 342 L N 0.380 121.691 121.223 0.146 0.000 2.081 342 L HA -0.242 4.098 4.340 -0.001 0.000 0.212 342 L C 2.874 179.891 176.870 0.244 0.000 1.080 342 L CA 1.666 56.622 54.840 0.194 0.000 0.754 342 L CB -0.465 41.668 42.059 0.123 0.000 0.893 342 L HN 0.315 nan 8.230 nan 0.000 0.433 343 R N 0.493 121.084 120.500 0.152 0.000 2.070 343 R HA -0.231 4.108 4.340 -0.001 0.000 0.233 343 R C 2.378 178.745 176.300 0.112 0.000 1.137 343 R CA 1.850 58.017 56.100 0.111 0.000 0.945 343 R CB -0.045 30.216 30.300 -0.065 0.000 0.845 343 R HN 0.047 nan 8.270 nan 0.000 0.430 344 K N 0.206 120.645 120.400 0.066 0.000 2.057 344 K HA -0.047 4.273 4.320 -0.001 0.000 0.207 344 K C 1.805 178.377 176.600 -0.047 0.000 1.049 344 K CA 1.640 57.937 56.287 0.017 0.000 0.931 344 K CB -0.322 32.198 32.500 0.033 0.000 0.714 344 K HN 0.275 nan 8.250 nan 0.000 0.440 345 A N 0.005 122.814 122.820 -0.019 0.000 1.883 345 A HA -0.205 4.115 4.320 -0.001 0.000 0.217 345 A C 2.294 179.785 177.584 -0.154 0.000 1.186 345 A CA 2.310 54.273 52.037 -0.124 0.000 0.624 345 A CB -1.306 17.537 19.000 -0.262 0.000 0.822 345 A HN 0.456 nan 8.150 nan 0.000 0.444 346 S N 0.009 115.721 115.700 0.021 0.000 2.365 346 S HA -0.265 4.205 4.470 -0.001 0.000 0.225 346 S C 2.064 176.632 174.600 -0.054 0.000 1.039 346 S CA 1.997 60.255 58.200 0.096 0.000 1.033 346 S CB -0.444 62.867 63.200 0.185 0.000 0.887 346 S HN 0.789 nan 8.310 nan 0.000 0.447 347 E N -0.126 120.033 120.200 -0.068 0.000 2.285 347 E HA -0.117 4.233 4.350 -0.001 0.000 0.194 347 E C 1.872 178.325 176.600 -0.244 0.000 0.997 347 E CA 1.153 57.489 56.400 -0.108 0.000 0.845 347 E CB -0.328 29.345 29.700 -0.044 0.000 0.782 347 E HN 0.618 nan 8.360 nan 0.000 0.491 348 E N 0.495 120.453 120.200 -0.404 0.000 2.072 348 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 348 E C 0.912 177.006 176.600 -0.844 0.000 0.985 348 E CA 1.391 57.375 56.400 -0.693 0.000 0.801 348 E CB -0.204 28.862 29.700 -1.057 0.000 0.750 348 E HN 0.376 nan 8.360 nan 0.000 0.452 349 F N 1.009 120.575 119.950 -0.639 0.000 2.695 349 F HA 0.234 4.760 4.527 -0.000 0.000 0.303 349 F C -0.196 175.164 175.800 -0.734 0.000 1.091 349 F CA 0.081 57.535 58.000 -0.909 0.000 1.300 349 F CB 0.328 38.174 39.000 -1.924 0.000 1.071 349 F HN -0.132 nan 8.300 nan 0.000 0.578 350 D N -0.496 119.721 120.400 -0.304 0.000 2.812 350 D HA -0.236 4.404 4.640 -0.001 0.000 0.237 350 D C 0.323 176.650 176.300 0.045 0.000 1.162 350 D CA 0.401 54.340 54.000 -0.102 0.000 0.740 350 D CB -1.163 39.608 40.800 -0.049 0.000 1.000 350 D HN 0.354 nan 8.370 nan 0.000 0.416 351 W N 0.249 121.529 121.300 -0.034 0.000 2.798 351 W HA 0.080 4.739 4.660 -0.000 0.000 0.260 351 W C 1.141 177.574 176.519 -0.144 0.000 1.165 351 W CA 0.730 58.016 57.345 -0.098 0.000 1.501 351 W CB -0.181 29.190 29.460 -0.148 0.000 1.023 351 W HN 0.219 nan 8.180 nan 0.000 0.615 352 D N 0.392 120.852 120.400 0.100 0.000 2.778 352 D HA -0.166 4.473 4.640 -0.001 0.000 0.246 352 D C -0.418 175.758 176.300 -0.207 0.000 1.107 352 D CA 0.271 54.246 54.000 -0.041 0.000 0.732 352 D CB -1.224 39.567 40.800 -0.015 0.000 1.055 352 D HN -0.067 nan 8.370 nan 0.000 0.429 353 L N 0.540 121.569 121.223 -0.323 0.000 2.455 353 L HA 0.278 4.618 4.340 -0.001 0.000 0.272 353 L C -1.408 174.956 176.870 -0.844 0.000 1.174 353 L CA -1.338 53.173 54.840 -0.548 0.000 0.869 353 L CB 0.219 41.974 42.059 -0.507 0.000 1.130 353 L HN 0.113 nan 8.230 nan 0.000 0.474 354 P HA 0.116 nan 4.420 nan 0.000 0.247 354 P C -0.080 176.939 177.300 -0.468 0.000 1.756 354 P CA -0.316 62.499 63.100 -0.476 0.000 1.117 354 P CB 0.069 31.590 31.700 -0.298 0.000 1.869 355 Y N 1.623 121.722 120.300 -0.335 0.000 2.081 355 Y HA -0.224 4.325 4.550 -0.000 0.000 0.280 355 Y C 2.744 178.358 175.900 -0.477 0.000 1.163 355 Y CA 2.190 59.974 58.100 -0.527 0.000 1.135 355 Y CB -1.849 35.923 38.460 -1.147 0.000 0.970 355 Y HN 0.264 nan 8.280 nan 0.000 0.498 356 G N -0.750 107.917 108.800 -0.222 0.000 2.459 356 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.217 356 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.217 356 G C 1.753 176.618 174.900 -0.058 0.000 1.183 356 G CA 1.843 46.934 45.100 -0.015 0.000 0.776 356 G HN 0.386 nan 8.290 nan 0.000 0.552 357 T N 1.568 116.055 114.554 -0.112 0.000 2.635 357 T HA -0.156 4.194 4.350 -0.001 0.000 0.267 357 T C 2.384 176.963 174.700 -0.203 0.000 1.040 357 T CA 1.373 63.395 62.100 -0.131 0.000 1.156 357 T CB -0.281 68.496 68.868 -0.152 0.000 0.863 357 T HN 0.279 nan 8.240 nan 0.000 0.430 358 I N 1.439 121.823 120.570 -0.310 0.000 2.185 358 I HA -0.276 3.894 4.170 -0.001 0.000 0.246 358 I C 2.874 178.632 176.117 -0.598 0.000 1.088 358 I CA 1.363 62.314 61.300 -0.583 0.000 1.347 358 I CB -0.521 37.076 38.000 -0.671 0.000 1.041 358 I HN 0.222 nan 8.210 nan 0.000 0.415 359 A N -0.033 122.688 122.820 -0.165 0.000 1.898 359 A HA -0.213 4.107 4.320 -0.001 0.000 0.216 359 A C 2.307 179.929 177.584 0.064 0.000 1.181 359 A CA 1.282 53.360 52.037 0.068 0.000 0.620 359 A CB -0.489 18.572 19.000 0.101 0.000 0.819 359 A HN 0.403 nan 8.150 nan 0.000 0.442 360 Q N -0.062 119.736 119.800 -0.004 0.000 2.061 360 Q HA -0.201 4.138 4.340 -0.001 0.000 0.204 360 Q C 2.120 178.148 176.000 0.046 0.000 0.984 360 Q CA 1.924 57.739 55.803 0.021 0.000 0.846 360 Q CB -0.590 28.145 28.738 -0.004 0.000 0.902 360 Q HN 0.962 nan 8.270 nan 0.000 0.421 361 I N -4.124 116.443 120.570 -0.004 0.000 3.444 361 I HA -0.047 4.123 4.170 -0.001 0.000 0.287 361 I C 1.050 177.303 176.117 0.227 0.000 1.302 361 I CA 0.458 61.785 61.300 0.046 0.000 1.368 361 I CB -0.308 37.671 38.000 -0.035 0.000 1.048 361 I HN 0.021 nan 8.210 nan 0.000 0.487 362 W N 2.038 123.378 121.300 0.066 0.000 3.290 362 W HA 0.249 4.909 4.660 -0.001 0.000 0.287 362 W C 2.156 178.720 176.519 0.076 0.000 1.288 362 W CA -0.391 57.011 57.345 0.094 0.000 1.725 362 W CB -0.428 29.119 29.460 0.144 0.000 1.103 362 W HN 0.157 nan 8.180 nan 0.000 0.670 363 R N 0.442 121.092 120.500 0.249 0.000 2.193 363 R HA 0.142 4.481 4.340 -0.001 0.000 0.229 363 R C 0.785 177.153 176.300 0.114 0.000 1.110 363 R CA 1.110 57.304 56.100 0.156 0.000 0.988 363 R CB -0.102 30.263 30.300 0.108 0.000 0.871 363 R HN -0.077 nan 8.270 nan 0.000 0.458 364 A N -1.334 121.546 122.820 0.101 0.000 2.606 364 A HA 0.546 4.865 4.320 -0.001 0.000 0.293 364 A C 0.088 177.673 177.584 0.002 0.000 1.082 364 A CA -0.252 51.808 52.037 0.038 0.000 0.685 364 A CB 1.362 20.383 19.000 0.035 0.000 1.284 364 A HN 0.165 nan 8.150 nan 0.000 0.408 365 G N -1.118 107.637 108.800 -0.075 0.000 2.323 365 G HA2 0.038 3.997 3.960 -0.001 0.000 0.292 365 G HA3 0.038 3.997 3.960 -0.001 0.000 0.292 365 G C 0.196 175.024 174.900 -0.121 0.000 1.040 365 G CA 0.842 45.877 45.100 -0.109 0.000 0.942 365 G HN 2.191 nan 8.290 nan 0.000 0.506 366 C N 0.327 119.524 119.300 -0.173 0.000 2.752 366 C HA 0.578 5.038 4.460 -0.001 0.000 0.360 366 C C 1.636 176.538 174.990 -0.147 0.000 1.081 366 C CA -0.719 58.258 59.018 -0.067 0.000 1.272 366 C CB 0.304 28.073 27.740 0.050 0.000 1.754 366 C HN 0.326 nan 8.230 nan 0.000 0.483 367 I N 4.712 125.284 120.570 0.004 0.000 2.286 367 I HA -0.111 4.059 4.170 -0.001 0.000 0.248 367 I C 1.835 178.014 176.117 0.102 0.000 1.115 367 I CA 1.979 63.330 61.300 0.085 0.000 1.392 367 I CB -0.650 37.468 38.000 0.196 0.000 1.065 367 I HN 0.823 nan 8.210 nan 0.000 0.418 368 I N -0.781 119.723 120.570 -0.110 0.000 3.812 368 I HA 0.183 4.353 4.170 -0.001 0.000 0.319 368 I C 1.141 177.282 176.117 0.040 0.000 1.353 368 I CA -0.439 60.794 61.300 -0.112 0.000 1.170 368 I CB -0.505 37.239 38.000 -0.427 0.000 1.057 368 I HN 0.005 nan 8.210 nan 0.000 0.411 369 R N 2.725 123.266 120.500 0.070 0.000 2.504 369 R HA 0.375 4.715 4.340 -0.001 0.000 0.291 369 R C -0.649 175.778 176.300 0.212 0.000 0.974 369 R CA 0.794 56.973 56.100 0.132 0.000 1.077 369 R CB 0.285 30.627 30.300 0.070 0.000 0.926 369 R HN 0.574 nan 8.270 nan 0.000 0.407 370 A N 3.694 126.646 122.820 0.220 0.000 2.589 370 A HA 0.165 4.485 4.320 -0.001 0.000 0.296 370 A C 0.185 177.916 177.584 0.244 0.000 1.062 370 A CA -0.777 51.431 52.037 0.284 0.000 0.686 370 A CB 1.623 20.885 19.000 0.436 0.000 1.282 370 A HN 0.815 nan 8.150 nan 0.000 0.404 371 E N 0.870 121.225 120.200 0.258 0.000 2.160 371 E HA -0.175 4.174 4.350 -0.001 0.000 0.195 371 E C 1.261 177.990 176.600 0.214 0.000 0.991 371 E CA 2.170 58.690 56.400 0.200 0.000 0.810 371 E CB -0.169 29.637 29.700 0.177 0.000 0.742 371 E HN 0.801 nan 8.360 nan 0.000 0.466 372 F N -0.915 119.099 119.950 0.107 0.000 2.802 372 F HA 0.133 4.659 4.527 -0.000 0.000 0.300 372 F C 1.695 177.533 175.800 0.063 0.000 1.168 372 F CA -0.071 57.992 58.000 0.105 0.000 1.433 372 F CB -0.267 38.900 39.000 0.279 0.000 1.115 372 F HN -0.138 nan 8.300 nan 0.000 0.582 373 L N 0.614 121.601 121.223 -0.394 0.000 2.083 373 L HA -0.213 4.127 4.340 -0.001 0.000 0.209 373 L C 2.850 179.641 176.870 -0.132 0.000 1.083 373 L CA 1.526 56.184 54.840 -0.302 0.000 0.752 373 L CB -0.723 41.317 42.059 -0.031 0.000 0.899 373 L HN 0.293 nan 8.230 nan 0.000 0.433 374 Q N 0.793 120.546 119.800 -0.078 0.000 2.112 374 Q HA -0.265 4.074 4.340 -0.001 0.000 0.206 374 Q C 1.687 177.610 176.000 -0.128 0.000 0.987 374 Q CA 2.314 58.077 55.803 -0.068 0.000 0.858 374 Q CB -0.425 28.281 28.738 -0.053 0.000 0.905 374 Q HN 0.543 nan 8.270 nan 0.000 0.420 375 N N -0.748 117.818 118.700 -0.223 0.000 2.166 375 N HA -0.113 4.627 4.740 -0.001 0.000 0.186 375 N C 1.632 177.059 175.510 -0.139 0.000 1.019 375 N CA 1.417 54.236 53.050 -0.385 0.000 0.856 375 N CB -0.177 37.819 38.487 -0.818 0.000 0.993 375 N HN 0.286 nan 8.380 nan 0.000 0.426 376 I N 0.572 121.134 120.570 -0.014 0.000 2.286 376 I HA -0.247 3.923 4.170 -0.001 0.000 0.248 376 I C 2.019 178.162 176.117 0.043 0.000 1.115 376 I CA 1.046 62.347 61.300 0.001 0.000 1.392 376 I CB -0.454 37.441 38.000 -0.175 0.000 1.065 376 I HN 0.194 nan 8.210 nan 0.000 0.418 377 T N 0.007 114.582 114.554 0.034 0.000 2.674 377 T HA -0.173 4.177 4.350 -0.001 0.000 0.265 377 T C 1.520 176.254 174.700 0.058 0.000 1.039 377 T CA 1.522 63.673 62.100 0.085 0.000 1.150 377 T CB -0.429 68.462 68.868 0.038 0.000 0.864 377 T HN 0.312 nan 8.240 nan 0.000 0.427 378 D N 1.926 122.313 120.400 -0.022 0.000 2.204 378 D HA -0.206 4.434 4.640 -0.001 0.000 0.189 378 D C 2.416 178.688 176.300 -0.046 0.000 1.006 378 D CA 1.706 55.678 54.000 -0.046 0.000 0.855 378 D CB -0.727 40.005 40.800 -0.112 0.000 0.946 378 D HN 0.437 nan 8.370 nan 0.000 0.448 379 A N 0.222 122.983 122.820 -0.098 0.000 1.948 379 A HA -0.206 4.114 4.320 -0.001 0.000 0.220 379 A C 2.093 179.511 177.584 -0.277 0.000 1.177 379 A CA 1.497 53.414 52.037 -0.201 0.000 0.636 379 A CB -0.923 17.916 19.000 -0.267 0.000 0.815 379 A HN 0.199 nan 8.150 nan 0.000 0.449 380 F N 0.097 120.042 119.950 -0.007 0.000 2.473 380 F HA 0.013 4.539 4.527 -0.001 0.000 0.294 380 F C 1.930 177.745 175.800 0.025 0.000 1.103 380 F CA 0.799 58.808 58.000 0.015 0.000 1.442 380 F CB -0.179 38.842 39.000 0.034 0.000 1.097 380 F HN 0.170 nan 8.300 nan 0.000 0.547 381 D N 0.495 120.986 120.400 0.152 0.000 2.117 381 D HA -0.188 4.452 4.640 -0.001 0.000 0.197 381 D C 2.096 178.434 176.300 0.064 0.000 0.987 381 D CA 1.197 55.251 54.000 0.090 0.000 0.829 381 D CB -0.322 40.508 40.800 0.049 0.000 0.961 381 D HN 0.191 nan 8.370 nan 0.000 0.460 382 K N -0.054 120.366 120.400 0.033 0.000 2.097 382 K HA -0.128 4.192 4.320 -0.001 0.000 0.206 382 K C -0.124 176.492 176.600 0.026 0.000 1.049 382 K CA 1.146 57.441 56.287 0.014 0.000 0.933 382 K CB 0.348 32.839 32.500 -0.016 0.000 0.717 382 K HN -0.018 nan 8.250 nan 0.000 0.442 383 D N -1.611 118.813 120.400 0.040 0.000 2.452 383 D HA 0.025 4.665 4.640 -0.001 0.000 0.226 383 D C 0.179 176.574 176.300 0.158 0.000 1.366 383 D CA -0.099 53.943 54.000 0.069 0.000 0.986 383 D CB 1.134 41.953 40.800 0.032 0.000 1.420 383 D HN 0.028 nan 8.370 nan 0.000 0.583 384 S N 2.827 118.649 115.700 0.204 0.000 2.419 384 S HA -0.120 4.350 4.470 -0.001 0.000 0.233 384 S C 1.004 175.808 174.600 0.339 0.000 1.016 384 S CA 0.689 59.079 58.200 0.317 0.000 0.974 384 S CB 0.008 63.336 63.200 0.212 0.000 0.786 384 S HN 0.425 nan 8.310 nan 0.000 0.492 385 E N 0.955 121.282 120.200 0.212 0.000 2.437 385 E HA 0.269 4.619 4.350 -0.001 0.000 0.189 385 E C 0.106 176.781 176.600 0.125 0.000 1.054 385 E CA -0.319 56.180 56.400 0.165 0.000 0.874 385 E CB -0.226 29.543 29.700 0.115 0.000 1.011 385 E HN 0.471 nan 8.360 nan 0.000 0.474 386 L N 1.734 123.037 121.223 0.134 0.000 2.615 386 L HA -0.123 4.217 4.340 -0.001 0.000 0.284 386 L C 1.120 178.028 176.870 0.063 0.000 1.237 386 L CA 0.860 55.723 54.840 0.038 0.000 0.905 386 L CB 0.535 42.492 42.059 -0.170 0.000 1.149 386 L HN -0.014 nan 8.230 nan 0.000 0.499 387 E N 2.444 122.671 120.200 0.046 0.000 2.140 387 E HA 0.058 4.407 4.350 -0.001 0.000 0.191 387 E C 0.108 176.754 176.600 0.077 0.000 0.973 387 E CA 0.397 56.838 56.400 0.068 0.000 0.829 387 E CB 0.225 29.980 29.700 0.092 0.000 0.781 387 E HN 0.645 nan 8.360 nan 0.000 0.466 388 N N -0.371 118.362 118.700 0.055 0.000 2.367 388 N HA 0.101 4.841 4.740 -0.001 0.000 0.278 388 N C -0.054 175.410 175.510 -0.077 0.000 1.117 388 N CA -0.227 52.822 53.050 -0.001 0.000 0.867 388 N CB 1.611 40.073 38.487 -0.042 0.000 1.649 388 N HN -0.059 nan 8.380 nan 0.000 0.479 389 L N 2.142 123.271 121.223 -0.158 0.000 2.362 389 L HA 0.027 4.367 4.340 -0.001 0.000 0.219 389 L C 1.960 178.723 176.870 -0.179 0.000 1.134 389 L CA 0.750 55.418 54.840 -0.288 0.000 0.807 389 L CB -0.027 41.715 42.059 -0.528 0.000 0.927 389 L HN 0.539 nan 8.230 nan 0.000 0.447 390 L N -0.685 120.466 121.223 -0.121 0.000 2.275 390 L HA -0.174 4.166 4.340 -0.001 0.000 0.215 390 L C 2.222 179.160 176.870 0.114 0.000 1.119 390 L CA 0.748 55.587 54.840 -0.001 0.000 0.790 390 L CB -0.241 41.809 42.059 -0.015 0.000 0.919 390 L HN 0.327 nan 8.230 nan 0.000 0.443 391 L N -1.163 120.120 121.223 0.100 0.000 2.240 391 L HA -0.060 4.280 4.340 -0.001 0.000 0.211 391 L C 1.163 178.083 176.870 0.083 0.000 1.106 391 L CA 0.358 55.260 54.840 0.103 0.000 0.793 391 L CB -0.319 41.795 42.059 0.090 0.000 0.927 391 L HN 0.242 nan 8.230 nan 0.000 0.446 392 D N 0.488 120.947 120.400 0.098 0.000 2.390 392 D HA -0.080 4.560 4.640 -0.001 0.000 0.249 392 D C 0.292 176.668 176.300 0.126 0.000 1.144 392 D CA -0.149 53.917 54.000 0.110 0.000 0.880 392 D CB 1.312 42.199 40.800 0.145 0.000 1.182 392 D HN 0.036 nan 8.370 nan 0.000 0.451 393 D N 2.903 123.336 120.400 0.055 0.000 2.230 393 D HA -0.310 4.329 4.640 -0.001 0.000 0.189 393 D C 1.543 177.828 176.300 -0.025 0.000 1.006 393 D CA 1.543 55.555 54.000 0.019 0.000 0.853 393 D CB -0.698 40.107 40.800 0.008 0.000 0.959 393 D HN 0.670 nan 8.370 nan 0.000 0.449 394 Y N 0.213 120.393 120.300 -0.200 0.000 2.132 394 Y HA -0.317 4.233 4.550 -0.000 0.000 0.280 394 Y C 2.140 177.800 175.900 -0.400 0.000 1.193 394 Y CA 1.775 59.655 58.100 -0.367 0.000 1.157 394 Y CB -0.497 37.609 38.460 -0.591 0.000 0.966 394 Y HN -0.048 nan 8.280 nan 0.000 0.511 395 F N -1.828 118.100 119.950 -0.037 0.000 2.387 395 F HA -0.047 4.480 4.527 -0.001 0.000 0.294 395 F C 2.301 178.017 175.800 -0.140 0.000 1.093 395 F CA 0.881 58.803 58.000 -0.130 0.000 1.420 395 F CB -1.050 37.933 39.000 -0.029 0.000 1.086 395 F HN -0.170 nan 8.300 nan 0.000 0.531 396 V N 0.716 120.682 119.914 0.086 0.000 2.282 396 V HA -0.363 3.757 4.120 -0.001 0.000 0.249 396 V C 2.164 178.251 176.094 -0.011 0.000 1.057 396 V CA 2.427 64.764 62.300 0.061 0.000 1.032 396 V CB -0.686 31.171 31.823 0.056 0.000 0.645 396 V HN 0.344 nan 8.190 nan 0.000 0.447 397 D N -0.061 120.278 120.400 -0.102 0.000 2.078 397 D HA -0.191 4.449 4.640 -0.001 0.000 0.193 397 D C 1.998 178.166 176.300 -0.219 0.000 0.990 397 D CA 1.806 55.713 54.000 -0.156 0.000 0.827 397 D CB -0.239 40.431 40.800 -0.216 0.000 0.975 397 D HN 0.401 nan 8.370 nan 0.000 0.451 398 I N 0.432 120.789 120.570 -0.354 0.000 2.163 398 I HA -0.311 3.859 4.170 -0.001 0.000 0.243 398 I C 2.528 178.477 176.117 -0.281 0.000 1.085 398 I CA 1.854 62.876 61.300 -0.464 0.000 1.347 398 I CB -0.607 37.105 38.000 -0.481 0.000 1.044 398 I HN 0.318 nan 8.210 nan 0.000 0.408 399 T N -0.997 113.482 114.554 -0.125 0.000 2.684 399 T HA -0.298 4.051 4.350 -0.001 0.000 0.267 399 T C 1.885 176.653 174.700 0.113 0.000 1.036 399 T CA 1.610 63.726 62.100 0.026 0.000 1.148 399 T CB -0.494 68.311 68.868 -0.105 0.000 0.863 399 T HN 0.303 nan 8.240 nan 0.000 0.436 400 K N 1.071 121.515 120.400 0.073 0.000 2.074 400 K HA -0.153 4.167 4.320 -0.001 0.000 0.209 400 K C 2.645 179.289 176.600 0.073 0.000 1.048 400 K CA 1.350 57.690 56.287 0.088 0.000 0.926 400 K CB -0.117 32.416 32.500 0.054 0.000 0.713 400 K HN 0.348 nan 8.250 nan 0.000 0.444 401 R N -1.355 119.169 120.500 0.040 0.000 2.161 401 R HA -0.045 4.294 4.340 -0.001 0.000 0.213 401 R C 1.552 178.054 176.300 0.336 0.000 1.055 401 R CA 0.767 56.935 56.100 0.114 0.000 0.996 401 R CB 0.095 30.419 30.300 0.039 0.000 0.901 401 R HN 0.283 nan 8.270 nan 0.000 0.456 402 Y N 0.787 121.100 120.300 0.020 0.000 2.507 402 Y HA 0.006 4.555 4.550 -0.001 0.000 0.263 402 Y C 2.210 177.979 175.900 -0.219 0.000 1.093 402 Y CA -0.042 58.043 58.100 -0.026 0.000 1.285 402 Y CB -0.242 38.286 38.460 0.112 0.000 1.115 402 Y HN 0.066 nan 8.280 nan 0.000 0.533 403 Q N 0.891 120.636 119.800 -0.091 0.000 2.077 403 Q HA -0.242 4.097 4.340 -0.001 0.000 0.206 403 Q C 1.912 177.764 176.000 -0.247 0.000 0.989 403 Q CA 2.269 57.833 55.803 -0.398 0.000 0.853 403 Q CB -0.773 27.844 28.738 -0.201 0.000 0.907 403 Q HN 0.508 nan 8.270 nan 0.000 0.418 404 E N 0.760 120.901 120.200 -0.099 0.000 2.097 404 E HA -0.289 4.061 4.350 -0.001 0.000 0.196 404 E C 1.893 178.421 176.600 -0.121 0.000 1.000 404 E CA 1.426 57.780 56.400 -0.077 0.000 0.804 404 E CB -0.295 29.386 29.700 -0.031 0.000 0.740 404 E HN 0.505 nan 8.360 nan 0.000 0.454 405 A N 0.684 123.415 122.820 -0.148 0.000 1.877 405 A HA -0.132 4.187 4.320 -0.001 0.000 0.216 405 A C 2.469 179.910 177.584 -0.238 0.000 1.186 405 A CA 1.525 53.451 52.037 -0.185 0.000 0.620 405 A CB -0.855 18.011 19.000 -0.224 0.000 0.822 405 A HN 0.219 nan 8.150 nan 0.000 0.443 406 V N 0.649 120.366 119.914 -0.328 0.000 2.231 406 V HA -0.401 3.718 4.120 -0.001 0.000 0.250 406 V C 2.653 178.590 176.094 -0.262 0.000 1.058 406 V CA 2.593 64.665 62.300 -0.379 0.000 1.022 406 V CB -1.018 30.417 31.823 -0.647 0.000 0.640 406 V HN 0.601 nan 8.190 nan 0.000 0.445 407 R N 0.099 120.471 120.500 -0.213 0.000 2.119 407 R HA -0.222 4.118 4.340 -0.001 0.000 0.246 407 R C 1.969 178.207 176.300 -0.103 0.000 1.146 407 R CA 1.946 57.974 56.100 -0.121 0.000 0.962 407 R CB -0.723 29.529 30.300 -0.080 0.000 0.863 407 R HN 0.574 nan 8.270 nan 0.000 0.442 408 D N 0.226 120.557 120.400 -0.114 0.000 2.144 408 D HA -0.079 4.560 4.640 -0.001 0.000 0.200 408 D C 2.043 178.280 176.300 -0.105 0.000 0.978 408 D CA 0.848 54.795 54.000 -0.088 0.000 0.833 408 D CB -0.195 40.557 40.800 -0.080 0.000 0.961 408 D HN 0.026 nan 8.370 nan 0.000 0.470 409 V N 0.740 120.554 119.914 -0.166 0.000 2.358 409 V HA -0.180 3.940 4.120 -0.001 0.000 0.246 409 V C 2.631 178.616 176.094 -0.182 0.000 1.047 409 V CA 0.933 63.105 62.300 -0.213 0.000 1.035 409 V CB -0.268 31.345 31.823 -0.350 0.000 0.658 409 V HN 0.050 nan 8.190 nan 0.000 0.452 410 V N -0.537 119.282 119.914 -0.158 0.000 2.343 410 V HA -0.252 3.867 4.120 -0.001 0.000 0.247 410 V C 2.660 178.730 176.094 -0.039 0.000 1.051 410 V CA 2.366 64.619 62.300 -0.079 0.000 1.036 410 V CB -0.599 31.200 31.823 -0.041 0.000 0.654 410 V HN 0.620 nan 8.190 nan 0.000 0.451 411 S N -0.199 115.477 115.700 -0.041 0.000 2.348 411 S HA -0.209 4.261 4.470 -0.001 0.000 0.221 411 S C 2.002 176.595 174.600 -0.011 0.000 1.033 411 S CA 2.088 60.277 58.200 -0.019 0.000 1.010 411 S CB -0.401 62.787 63.200 -0.020 0.000 0.891 411 S HN 0.434 nan 8.310 nan 0.000 0.442 412 L N 1.825 123.036 121.223 -0.020 0.000 2.013 412 L HA -0.007 4.333 4.340 -0.001 0.000 0.212 412 L C 2.473 179.339 176.870 -0.006 0.000 1.073 412 L CA 2.336 57.176 54.840 -0.001 0.000 0.753 412 L CB -1.059 40.994 42.059 -0.009 0.000 0.890 412 L HN 0.354 nan 8.230 nan 0.000 0.432 413 A N -1.448 121.355 122.820 -0.029 0.000 1.969 413 A HA -0.082 4.238 4.320 -0.001 0.000 0.218 413 A C 2.213 179.804 177.584 0.012 0.000 1.169 413 A CA 1.721 53.749 52.037 -0.014 0.000 0.635 413 A CB -0.916 18.074 19.000 -0.016 0.000 0.810 413 A HN 0.331 nan 8.150 nan 0.000 0.445 414 V N -0.111 119.811 119.914 0.014 0.000 2.283 414 V HA -0.212 3.908 4.120 -0.001 0.000 0.243 414 V C 2.591 178.697 176.094 0.019 0.000 1.039 414 V CA 1.816 64.129 62.300 0.022 0.000 1.016 414 V CB -0.725 31.112 31.823 0.023 0.000 0.650 414 V HN 0.532 nan 8.190 nan 0.000 0.449 415 Q N -0.014 119.796 119.800 0.017 0.000 2.291 415 Q HA -0.077 4.262 4.340 -0.001 0.000 0.206 415 Q C 1.977 177.991 176.000 0.024 0.000 0.976 415 Q CA 1.594 57.408 55.803 0.019 0.000 0.875 415 Q CB -0.363 28.387 28.738 0.020 0.000 0.927 415 Q HN 0.646 nan 8.270 nan 0.000 0.450 416 A N -0.359 122.475 122.820 0.025 0.000 2.370 416 A HA 0.396 4.715 4.320 -0.001 0.000 0.238 416 A C 1.346 178.942 177.584 0.020 0.000 1.289 416 A CA 0.579 52.632 52.037 0.027 0.000 0.885 416 A CB -0.228 18.789 19.000 0.028 0.000 0.961 416 A HN 0.357 nan 8.150 nan 0.000 0.499 417 G N -0.594 108.218 108.800 0.020 0.000 2.212 417 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.267 417 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.267 417 G C 0.369 175.282 174.900 0.022 0.000 1.002 417 G CA 0.849 45.961 45.100 0.020 0.000 0.729 417 G HN 0.597 nan 8.290 nan 0.000 0.517 418 T N 2.538 117.105 114.554 0.023 0.000 2.767 418 T HA 0.537 4.887 4.350 -0.001 0.000 0.288 418 T C -2.273 172.455 174.700 0.048 0.000 0.963 418 T CA -0.852 61.264 62.100 0.027 0.000 1.019 418 T CB 2.175 71.051 68.868 0.013 0.000 0.923 418 T HN 0.124 nan 8.240 nan 0.000 0.468 419 P HA 0.356 nan 4.420 nan 0.000 0.287 419 P C -0.434 176.923 177.300 0.094 0.000 1.307 419 P CA -0.519 62.620 63.100 0.065 0.000 0.777 419 P CB -0.116 31.615 31.700 0.052 0.000 0.883 420 I N 1.995 122.636 120.570 0.119 0.000 2.859 420 I HA 0.378 4.547 4.170 -0.001 0.000 0.296 420 I C -1.901 174.306 176.117 0.151 0.000 1.300 420 I CA -2.710 58.701 61.300 0.185 0.000 1.020 420 I CB 1.514 39.701 38.000 0.311 0.000 1.823 420 I HN 0.038 nan 8.210 nan 0.000 0.599 421 P HA -0.192 nan 4.420 nan 0.000 0.215 421 P C 1.559 178.900 177.300 0.069 0.000 1.157 421 P CA 2.257 65.401 63.100 0.074 0.000 0.868 421 P CB -0.012 31.720 31.700 0.054 0.000 0.788 422 T N -4.339 110.220 114.554 0.007 0.000 2.942 422 T HA -0.046 4.304 4.350 -0.001 0.000 0.265 422 T C 1.764 176.477 174.700 0.023 0.000 1.062 422 T CA 0.533 62.613 62.100 -0.034 0.000 1.139 422 T CB -1.144 67.643 68.868 -0.134 0.000 0.883 422 T HN -0.190 nan 8.240 nan 0.000 0.468 423 F N 3.173 123.168 119.950 0.076 0.000 2.102 423 F HA -0.020 4.507 4.527 -0.001 0.000 0.298 423 F C 3.038 178.889 175.800 0.085 0.000 1.105 423 F CA 1.355 59.403 58.000 0.080 0.000 1.239 423 F CB -1.329 37.706 39.000 0.058 0.000 0.991 423 F HN 0.370 nan 8.300 nan 0.000 0.474 424 T N -3.650 111.064 114.554 0.268 0.000 2.788 424 T HA -0.195 4.155 4.350 -0.001 0.000 0.268 424 T C 2.270 177.080 174.700 0.184 0.000 1.044 424 T CA 1.417 63.627 62.100 0.184 0.000 1.139 424 T CB -0.965 67.983 68.868 0.134 0.000 0.867 424 T HN 0.173 nan 8.240 nan 0.000 0.454 425 S N 1.442 117.243 115.700 0.168 0.000 2.359 425 S HA -0.072 4.398 4.470 -0.001 0.000 0.224 425 S C 2.494 177.234 174.600 0.232 0.000 1.035 425 S CA 1.401 59.700 58.200 0.165 0.000 1.018 425 S CB -1.020 62.242 63.200 0.104 0.000 0.876 425 S HN 0.754 nan 8.310 nan 0.000 0.448 426 A N 0.917 123.893 122.820 0.259 0.000 1.873 426 A HA -0.127 4.193 4.320 -0.001 0.000 0.218 426 A C 2.124 179.997 177.584 0.480 0.000 1.193 426 A CA 1.880 54.134 52.037 0.361 0.000 0.629 426 A CB -0.858 18.392 19.000 0.418 0.000 0.826 426 A HN 0.564 nan 8.150 nan 0.000 0.447 427 I N -0.016 120.781 120.570 0.378 0.000 2.353 427 I HA -0.128 4.041 4.170 -0.001 0.000 0.248 427 I C 2.493 178.811 176.117 0.334 0.000 1.119 427 I CA 1.730 63.241 61.300 0.352 0.000 1.417 427 I CB -0.339 37.755 38.000 0.157 0.000 1.078 427 I HN 0.259 nan 8.210 nan 0.000 0.421 428 S N -0.076 115.783 115.700 0.264 0.000 2.365 428 S HA -0.290 4.180 4.470 -0.001 0.000 0.225 428 S C 1.985 176.736 174.600 0.251 0.000 1.039 428 S CA 1.930 60.260 58.200 0.217 0.000 1.033 428 S CB -0.851 62.459 63.200 0.184 0.000 0.887 428 S HN 0.619 nan 8.310 nan 0.000 0.447 429 Y N 1.137 121.550 120.300 0.189 0.000 2.097 429 Y HA -0.257 4.293 4.550 -0.001 0.000 0.282 429 Y C 2.300 178.339 175.900 0.231 0.000 1.152 429 Y CA 1.678 59.886 58.100 0.180 0.000 1.136 429 Y CB -0.883 37.667 38.460 0.149 0.000 0.975 429 Y HN 0.299 nan 8.280 nan 0.000 0.498 430 Y N 1.156 121.544 120.300 0.148 0.000 2.165 430 Y HA -0.239 4.311 4.550 -0.001 0.000 0.286 430 Y C 2.096 178.046 175.900 0.084 0.000 1.155 430 Y CA 2.246 60.408 58.100 0.102 0.000 1.164 430 Y CB -0.581 38.095 38.460 0.360 0.000 0.978 430 Y HN 0.199 nan 8.280 nan 0.000 0.513 431 D N -1.067 119.373 120.400 0.067 0.000 2.183 431 D HA -0.106 4.534 4.640 -0.001 0.000 0.203 431 D C 2.274 178.523 176.300 -0.084 0.000 0.969 431 D CA 1.324 55.297 54.000 -0.045 0.000 0.842 431 D CB 0.008 40.850 40.800 0.070 0.000 0.957 431 D HN 0.336 nan 8.370 nan 0.000 0.484 432 S N -0.088 115.587 115.700 -0.041 0.000 2.357 432 S HA -0.152 4.318 4.470 -0.001 0.000 0.221 432 S C 1.847 176.381 174.600 -0.111 0.000 1.031 432 S CA 0.352 58.522 58.200 -0.050 0.000 0.982 432 S CB -0.366 62.843 63.200 0.014 0.000 0.853 432 S HN 0.301 nan 8.310 nan 0.000 0.458 433 Y N 3.251 123.351 120.300 -0.333 0.000 2.256 433 Y HA -0.162 4.388 4.550 -0.000 0.000 0.288 433 Y C 2.219 177.958 175.900 -0.269 0.000 1.155 433 Y CA 1.630 59.517 58.100 -0.355 0.000 1.203 433 Y CB -0.098 38.029 38.460 -0.555 0.000 0.980 433 Y HN 0.224 nan 8.280 nan 0.000 0.530 434 R N -0.661 119.667 120.500 -0.286 0.000 2.317 434 R HA 0.236 4.576 4.340 -0.001 0.000 0.208 434 R C -0.057 176.110 176.300 -0.222 0.000 0.914 434 R CA 0.337 56.258 56.100 -0.298 0.000 1.060 434 R CB -0.246 29.828 30.300 -0.377 0.000 1.015 434 R HN 0.053 nan 8.270 nan 0.000 0.498 435 S N 1.926 117.512 115.700 -0.190 0.000 2.465 435 S HA 0.022 4.491 4.470 -0.001 0.000 0.279 435 S C 0.566 175.087 174.600 -0.132 0.000 1.201 435 S CA -0.629 57.493 58.200 -0.130 0.000 1.053 435 S CB 1.752 64.897 63.200 -0.092 0.000 0.953 435 S HN 0.407 nan 8.310 nan 0.000 0.488 436 E N 3.231 123.367 120.200 -0.108 0.000 2.204 436 E HA -0.159 4.190 4.350 -0.001 0.000 0.195 436 E C -0.410 176.148 176.600 -0.069 0.000 0.990 436 E CA 1.012 57.358 56.400 -0.091 0.000 0.821 436 E CB 0.166 29.823 29.700 -0.070 0.000 0.750 436 E HN 0.636 nan 8.360 nan 0.000 0.477 437 N N -0.231 118.433 118.700 -0.060 0.000 2.480 437 N HA 0.345 5.085 4.740 -0.001 0.000 0.289 437 N C -1.575 173.912 175.510 -0.039 0.000 1.073 437 N CA -0.400 52.623 53.050 -0.044 0.000 0.885 437 N CB 1.942 40.407 38.487 -0.037 0.000 1.421 437 N HN -0.059 nan 8.380 nan 0.000 0.503 438 L N 2.269 123.474 121.223 -0.031 0.000 2.332 438 L HA 0.628 4.968 4.340 -0.001 0.000 0.269 438 L C -1.168 175.694 176.870 -0.013 0.000 1.016 438 L CA -1.778 53.050 54.840 -0.020 0.000 0.809 438 L CB 1.443 43.494 42.059 -0.013 0.000 1.280 438 L HN 0.464 nan 8.230 nan 0.000 0.447 439 P HA -0.021 nan 4.420 nan 0.000 0.252 439 P C 0.808 178.105 177.300 -0.004 0.000 1.265 439 P CA 0.300 63.394 63.100 -0.010 0.000 0.775 439 P CB 0.212 31.908 31.700 -0.007 0.000 1.128 440 A N 2.255 125.077 122.820 0.003 0.000 2.032 440 A HA -0.259 4.060 4.320 -0.001 0.000 0.221 440 A C 2.216 179.804 177.584 0.007 0.000 1.165 440 A CA 1.854 53.899 52.037 0.013 0.000 0.645 440 A CB -1.305 17.707 19.000 0.021 0.000 0.807 440 A HN 0.375 nan 8.150 nan 0.000 0.453 441 N N 0.633 119.328 118.700 -0.008 0.000 2.061 441 N HA -0.225 4.515 4.740 -0.001 0.000 0.193 441 N C 1.588 177.078 175.510 -0.034 0.000 1.030 441 N CA 2.059 55.094 53.050 -0.025 0.000 0.856 441 N CB -0.933 37.530 38.487 -0.040 0.000 1.023 441 N HN 0.410 nan 8.380 nan 0.000 0.424 442 L N 0.819 122.023 121.223 -0.031 0.000 2.017 442 L HA 0.051 4.391 4.340 -0.001 0.000 0.208 442 L C 2.512 179.367 176.870 -0.025 0.000 1.073 442 L CA 1.146 55.962 54.840 -0.040 0.000 0.745 442 L CB -0.736 41.299 42.059 -0.040 0.000 0.894 442 L HN 0.195 nan 8.230 nan 0.000 0.432 443 I N -0.704 119.866 120.570 -0.001 0.000 2.087 443 I HA -0.378 3.792 4.170 -0.001 0.000 0.240 443 I C 2.621 178.762 176.117 0.039 0.000 1.054 443 I CA 1.447 62.763 61.300 0.026 0.000 1.311 443 I CB -0.507 37.512 38.000 0.031 0.000 1.024 443 I HN 0.411 nan 8.210 nan 0.000 0.402 444 Q N 0.425 120.248 119.800 0.037 0.000 2.077 444 Q HA -0.243 4.097 4.340 -0.001 0.000 0.206 444 Q C 2.428 178.473 176.000 0.076 0.000 0.989 444 Q CA 2.087 57.932 55.803 0.070 0.000 0.853 444 Q CB -0.549 28.238 28.738 0.083 0.000 0.907 444 Q HN 0.619 nan 8.270 nan 0.000 0.418 445 A N 0.984 123.811 122.820 0.012 0.000 1.873 445 A HA -0.296 4.024 4.320 -0.001 0.000 0.218 445 A C 2.121 179.654 177.584 -0.085 0.000 1.193 445 A CA 2.013 54.050 52.037 0.001 0.000 0.629 445 A CB -0.752 18.219 19.000 -0.048 0.000 0.826 445 A HN 0.445 nan 8.150 nan 0.000 0.447 446 Q N -0.914 118.846 119.800 -0.066 0.000 2.045 446 Q HA -0.236 4.104 4.340 -0.001 0.000 0.206 446 Q C 2.405 178.429 176.000 0.040 0.000 0.991 446 Q CA 2.055 57.871 55.803 0.022 0.000 0.851 446 Q CB -0.232 28.582 28.738 0.126 0.000 0.911 446 Q HN 0.632 nan 8.270 nan 0.000 0.418 447 R N 0.215 120.701 120.500 -0.025 0.000 2.117 447 R HA -0.191 4.149 4.340 -0.001 0.000 0.243 447 R C 1.857 178.015 176.300 -0.237 0.000 1.143 447 R CA 1.634 57.533 56.100 -0.335 0.000 0.968 447 R CB -0.232 29.979 30.300 -0.148 0.000 0.863 447 R HN 0.296 nan 8.270 nan 0.000 0.444 448 D N -0.651 119.795 120.400 0.078 0.000 2.183 448 D HA -0.159 4.480 4.640 -0.001 0.000 0.203 448 D C 1.586 177.990 176.300 0.173 0.000 0.969 448 D CA 0.723 54.925 54.000 0.337 0.000 0.842 448 D CB 0.045 41.312 40.800 0.778 0.000 0.957 448 D HN 0.190 nan 8.370 nan 0.000 0.484 449 Y N 0.184 120.245 120.300 -0.398 0.000 2.109 449 Y HA -0.168 4.381 4.550 -0.001 0.000 0.285 449 Y C 1.813 177.622 175.900 -0.150 0.000 1.131 449 Y CA 2.122 59.762 58.100 -0.767 0.000 1.121 449 Y CB -0.627 37.238 38.460 -0.992 0.000 0.987 449 Y HN 0.111 nan 8.280 nan 0.000 0.495 450 F N -1.654 118.426 119.950 0.217 0.000 2.664 450 F HA 0.394 4.921 4.527 -0.001 0.000 0.296 450 F C 1.701 177.608 175.800 0.178 0.000 1.125 450 F CA 0.797 58.928 58.000 0.219 0.000 1.444 450 F CB -0.573 38.562 39.000 0.224 0.000 1.114 450 F HN -0.026 nan 8.300 nan 0.000 0.576 451 G N -0.898 107.696 108.800 -0.343 0.000 3.651 451 G HA2 0.412 4.372 3.960 -0.001 0.000 0.267 451 G HA3 0.412 4.372 3.960 -0.001 0.000 0.267 451 G C 0.887 175.572 174.900 -0.359 0.000 1.009 451 G CA -0.021 44.934 45.100 -0.241 0.000 0.866 451 G HN 0.813 nan 8.290 nan 0.000 0.488 452 A N 0.376 123.140 122.820 -0.094 0.000 2.860 452 A HA -0.247 4.073 4.320 -0.001 0.000 0.267 452 A C 1.300 178.800 177.584 -0.140 0.000 1.421 452 A CA 1.241 53.234 52.037 -0.073 0.000 0.831 452 A CB -2.538 16.317 19.000 -0.242 0.000 1.041 452 A HN 0.562 nan 8.150 nan 0.000 0.623 453 H N 0.379 119.458 119.070 0.016 0.000 2.559 453 H HA 0.074 4.630 4.556 -0.000 0.000 0.273 453 H C 1.463 176.834 175.328 0.072 0.000 1.000 453 H CA 2.235 58.291 56.048 0.013 0.000 1.195 453 H CB -0.317 29.434 29.762 -0.017 0.000 1.368 453 H HN 1.610 nan 8.280 nan 0.000 0.592 454 T N -1.116 113.584 114.554 0.243 0.000 0.541 454 T HA -0.225 4.125 4.350 -0.001 0.000 0.774 454 T C -0.663 174.192 174.700 0.258 0.000 0.992 454 T CA 0.581 62.776 62.100 0.158 0.000 4.077 454 T CB -1.223 67.656 68.868 0.019 0.000 2.303 454 T HN 0.588 nan 8.240 nan 0.000 0.398 455 Y N -1.959 118.482 120.300 0.235 0.000 2.677 455 Y HA 0.802 5.352 4.550 -0.001 0.000 0.334 455 Y C -0.707 175.339 175.900 0.245 0.000 1.196 455 Y CA -1.346 56.880 58.100 0.210 0.000 1.059 455 Y CB 0.677 39.264 38.460 0.212 0.000 1.315 455 Y HN 0.993 nan 8.280 nan 0.000 0.455 456 E N 1.691 122.162 120.200 0.452 0.000 2.250 456 E HA 0.593 4.942 4.350 -0.001 0.000 0.269 456 E C -0.859 175.997 176.600 0.426 0.000 1.018 456 E CA -1.177 55.465 56.400 0.403 0.000 0.873 456 E CB 1.420 31.262 29.700 0.236 0.000 1.134 456 E HN 0.512 nan 8.360 nan 0.000 0.403 457 R N -0.276 120.410 120.500 0.311 0.000 2.758 457 R HA 0.228 4.567 4.340 -0.001 0.000 0.265 457 R C 0.998 177.336 176.300 0.064 0.000 1.016 457 R CA -0.177 55.988 56.100 0.108 0.000 1.040 457 R CB 1.126 31.340 30.300 -0.143 0.000 1.152 457 R HN 0.677 nan 8.270 nan 0.000 0.503 458 T N -3.116 111.443 114.554 0.007 0.000 3.043 458 T HA -0.070 4.279 4.350 -0.001 0.000 0.263 458 T C 0.868 175.570 174.700 0.003 0.000 1.094 458 T CA 0.953 63.056 62.100 0.005 0.000 1.127 458 T CB -0.021 68.838 68.868 -0.015 0.000 0.905 458 T HN 0.681 nan 8.240 nan 0.000 0.490 459 D N 1.121 121.514 120.400 -0.012 0.000 2.449 459 D HA 0.133 4.772 4.640 -0.001 0.000 0.210 459 D C 0.504 176.812 176.300 0.012 0.000 1.094 459 D CA -0.152 53.842 54.000 -0.010 0.000 0.846 459 D CB 0.102 40.882 40.800 -0.033 0.000 1.003 459 D HN 0.672 nan 8.370 nan 0.000 0.504 460 K N -0.700 119.723 120.400 0.039 0.000 2.551 460 K HA 0.730 5.050 4.320 -0.001 0.000 0.269 460 K C -1.057 175.658 176.600 0.192 0.000 0.949 460 K CA -1.111 55.237 56.287 0.100 0.000 0.849 460 K CB 1.955 34.522 32.500 0.110 0.000 1.411 460 K HN -0.075 nan 8.250 nan 0.000 0.432 461 A N 0.791 123.716 122.820 0.176 0.000 2.296 461 A HA 0.778 5.097 4.320 -0.001 0.000 0.264 461 A C 0.625 178.334 177.584 0.208 0.000 1.097 461 A CA 0.537 52.673 52.037 0.165 0.000 0.811 461 A CB -0.390 18.660 19.000 0.083 0.000 1.072 461 A HN 1.496 nan 8.150 nan 0.000 0.495 462 G N -1.485 107.358 108.800 0.072 0.000 2.555 462 G HA2 0.291 4.251 3.960 -0.001 0.000 0.686 462 G HA3 0.291 4.251 3.960 -0.001 0.000 0.686 462 G C -0.410 174.328 174.900 -0.270 0.000 1.275 462 G CA -0.298 44.693 45.100 -0.181 0.000 0.871 462 G HN 2.138 nan 8.290 nan 0.000 0.603 463 I N -1.506 118.794 120.570 -0.450 0.000 2.437 463 I HA 0.904 5.073 4.170 -0.001 0.000 0.298 463 I C -0.800 174.906 176.117 -0.684 0.000 0.984 463 I CA -1.221 59.877 61.300 -0.337 0.000 1.214 463 I CB 1.214 39.120 38.000 -0.157 0.000 1.365 463 I HN 0.406 nan 8.210 nan 0.000 0.469 464 F N 4.218 123.989 119.950 -0.298 0.000 2.588 464 F HA 0.509 5.035 4.527 -0.001 0.000 0.314 464 F C -0.333 175.084 175.800 -0.638 0.000 1.069 464 F CA -0.684 57.067 58.000 -0.416 0.000 0.931 464 F CB 1.650 40.408 39.000 -0.403 0.000 1.260 464 F HN 0.603 nan 8.300 nan 0.000 0.465 465 H N 0.656 119.588 119.070 -0.230 0.000 2.622 465 H HA 0.419 4.975 4.556 -0.001 0.000 0.363 465 H C -1.996 173.362 175.328 0.050 0.000 1.151 465 H CA -1.103 54.881 56.048 -0.105 0.000 1.184 465 H CB 1.444 31.195 29.762 -0.018 0.000 1.643 465 H HN 0.589 nan 8.280 nan 0.000 0.531 466 Y N 3.108 123.058 120.300 -0.584 0.000 2.331 466 Y HA 0.187 4.737 4.550 -0.001 0.000 0.338 466 Y C -0.377 174.904 175.900 -1.031 0.000 0.992 466 Y CA -0.919 56.725 58.100 -0.759 0.000 1.121 466 Y CB 0.958 38.793 38.460 -1.040 0.000 1.184 466 Y HN 0.763 nan 8.280 nan 0.000 0.469 467 D N 5.210 125.104 120.400 -0.844 0.000 2.398 467 D HA -0.043 4.597 4.640 -0.001 0.000 0.250 467 D C -0.335 175.773 176.300 -0.321 0.000 1.287 467 D CA 0.153 53.901 54.000 -0.421 0.000 0.992 467 D CB 0.025 40.646 40.800 -0.299 0.000 1.071 467 D HN 0.611 nan 8.370 nan 0.000 0.514 468 W N 2.660 123.903 121.300 -0.094 0.000 3.292 468 W HA 0.123 4.783 4.660 -0.001 0.000 0.263 468 W C -0.176 175.989 176.519 -0.591 0.000 1.318 468 W CA -0.437 56.754 57.345 -0.256 0.000 1.663 468 W CB -0.043 29.034 29.460 -0.638 0.000 1.114 468 W HN 0.344 nan 8.180 nan 0.000 0.706 469 Y N 1.052 121.455 120.300 0.170 0.000 2.681 469 Y HA 0.657 5.207 4.550 -0.001 0.000 0.347 469 Y C 0.587 176.524 175.900 0.061 0.000 1.029 469 Y CA -0.347 57.820 58.100 0.113 0.000 1.279 469 Y CB 0.495 39.001 38.460 0.078 0.000 1.096 469 Y HN -0.124 nan 8.280 nan 0.000 0.580 470 T N 0.000 114.644 114.554 0.150 0.000 3.816 470 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 470 T CA 0.000 nan 62.100 nan 0.000 1.349 470 T CB 0.000 nan 68.868 nan 0.000 0.612 470 T HN 0.000 nan 8.240 nan 0.000 0.658