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 3p6x_1_A DATA FIRST_RESID 10 DATA SEQUENCE NLAPLPPHVP EHLVFDFDMY NPSNLSAGVQ EAWAVLQESN VPDLVWTRCN DATA SEQUENCE GGHWIATRGQ LIREAYEDYR HFSSECPFIP XXXXXAYDFI PTSMDXPEQR DATA SEQUENCE QFRALANQVV GMPVVDKLEN RIQELACSLI ESLRPQGQCN FTEDYAEPFP DATA SEQUENCE IRIFMLLAGL PEEDIPHLKY LTDQMTRPDG SMTFAEAKEA LYDYLIPIIE DATA SEQUENCE QRRQKPGTDA ISIVANGQVN GRPITSDEAK RMCGLLLVGG LDTVVNFLSF DATA SEQUENCE SMEFLAKSPE HRQELIERPE RIPAACEELL RRFSLVADGR ILTSDYEFHG DATA SEQUENCE VQLKKGDQIL LPQMLSGLDE RENAAPMHVD FSRQKVSHTT FGHGSHLCLG DATA SEQUENCE QHLARREIIV TLKEWLTRIP DFSIAPGAQI QHKSGIVSGV QALPLVWDPA DATA SEQUENCE TTKAV 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.502 175.510 -0.014 0.000 1.280 10 N CA 0.000 53.041 53.050 -0.015 0.000 0.885 10 N CB 0.000 38.481 38.487 -0.010 0.000 1.341 11 L N 1.549 122.766 121.223 -0.011 0.000 2.264 11 L HA 0.608 4.957 4.340 0.015 0.000 0.287 11 L C 1.014 177.895 176.870 0.017 0.000 1.039 11 L CA -0.684 54.152 54.840 -0.006 0.000 0.829 11 L CB 1.052 43.104 42.059 -0.012 0.000 1.211 11 L HN 0.539 nan 8.230 nan 0.000 0.427 12 A N 5.534 128.374 122.820 0.034 0.000 2.520 12 A HA 0.341 4.670 4.320 0.015 0.000 0.235 12 A C -2.166 175.466 177.584 0.079 0.000 1.065 12 A CA -0.768 51.307 52.037 0.063 0.000 0.764 12 A CB -0.507 18.547 19.000 0.090 0.000 1.002 12 A HN 0.447 nan 8.150 nan 0.000 0.502 13 P HA 0.125 nan 4.420 nan 0.000 0.264 13 P C -0.370 176.950 177.300 0.034 0.000 1.193 13 P CA -0.132 62.990 63.100 0.036 0.000 0.763 13 P CB 0.287 32.001 31.700 0.024 0.000 0.810 14 L N 7.483 128.697 121.223 -0.015 0.000 2.477 14 L HA 0.238 4.588 4.340 0.015 0.000 0.272 14 L C -2.090 174.647 176.870 -0.222 0.000 1.157 14 L CA -1.443 53.319 54.840 -0.130 0.000 0.889 14 L CB -0.547 41.420 42.059 -0.153 0.000 1.158 14 L HN 0.304 nan 8.230 nan 0.000 0.473 15 P HA 0.167 nan 4.420 nan 0.000 0.268 15 P C -2.156 174.961 177.300 -0.306 0.000 1.205 15 P CA -1.001 61.920 63.100 -0.298 0.000 0.771 15 P CB 0.174 31.642 31.700 -0.386 0.000 0.858 16 P HA -0.202 nan 4.420 nan 0.000 0.218 16 P C 1.153 178.416 177.300 -0.062 0.000 1.146 16 P CA 1.463 64.524 63.100 -0.065 0.000 0.813 16 P CB -0.411 31.293 31.700 0.006 0.000 0.778 17 H N -2.063 116.932 119.070 -0.124 0.000 2.551 17 H HA 0.112 4.677 4.556 0.015 0.000 0.266 17 H C -0.018 175.261 175.328 -0.081 0.000 0.977 17 H CA 0.278 56.284 56.048 -0.071 0.000 1.163 17 H CB -0.664 29.084 29.762 -0.022 0.000 1.381 17 H HN -0.071 nan 8.280 nan 0.000 0.581 18 V N 5.369 124.896 119.914 -0.644 0.000 2.364 18 V HA 0.223 4.352 4.120 0.015 0.000 0.272 18 V C -2.009 173.888 176.094 -0.328 0.000 1.036 18 V CA -1.636 60.299 62.300 -0.609 0.000 0.880 18 V CB 1.436 32.523 31.823 -1.227 0.000 0.991 18 V HN 0.239 nan 8.190 nan 0.000 0.460 19 P HA 0.251 nan 4.420 nan 0.000 0.275 19 P C 0.598 177.809 177.300 -0.149 0.000 1.227 19 P CA -0.245 62.792 63.100 -0.104 0.000 0.781 19 P CB 1.188 32.878 31.700 -0.016 0.000 0.906 20 E N 0.998 121.169 120.200 -0.049 0.000 2.209 20 E HA -0.237 4.122 4.350 0.015 0.000 0.196 20 E C 1.711 178.320 176.600 0.015 0.000 0.993 20 E CA 1.017 57.403 56.400 -0.025 0.000 0.819 20 E CB -0.292 29.412 29.700 0.007 0.000 0.745 20 E HN 0.661 nan 8.360 nan 0.000 0.477 21 H N 0.127 119.216 119.070 0.032 0.000 2.521 21 H HA -0.046 4.520 4.556 0.015 0.000 0.286 21 H C 1.651 177.032 175.328 0.088 0.000 1.034 21 H CA 0.699 56.778 56.048 0.052 0.000 1.278 21 H CB -0.171 29.616 29.762 0.042 0.000 1.386 21 H HN 0.206 nan 8.280 nan 0.000 0.567 22 L N 1.449 122.481 121.223 -0.320 0.000 2.592 22 L HA 0.153 4.502 4.340 0.015 0.000 0.227 22 L C 0.250 177.172 176.870 0.088 0.000 1.127 22 L CA -0.244 54.539 54.840 -0.094 0.000 0.884 22 L CB 0.563 42.586 42.059 -0.061 0.000 1.065 22 L HN -0.013 nan 8.230 nan 0.000 0.457 23 V N 0.783 120.741 119.914 0.074 0.000 2.455 23 V HA 0.087 4.216 4.120 0.015 0.000 0.273 23 V C -0.586 175.612 176.094 0.173 0.000 1.045 23 V CA 0.065 62.443 62.300 0.130 0.000 0.976 23 V CB 0.861 32.729 31.823 0.076 0.000 0.993 23 V HN 0.052 nan 8.190 nan 0.000 0.475 24 F N 3.953 123.913 119.950 0.016 0.000 2.659 24 F HA 0.434 4.970 4.527 0.015 0.000 0.342 24 F C 0.177 175.966 175.800 -0.018 0.000 1.168 24 F CA -0.837 57.165 58.000 0.004 0.000 1.003 24 F CB 1.534 40.535 39.000 0.002 0.000 1.267 24 F HN 0.508 nan 8.300 nan 0.000 0.463 25 D N 6.726 127.060 120.400 -0.110 0.000 2.801 25 D HA 0.002 4.651 4.640 0.015 0.000 0.232 25 D C -0.260 176.025 176.300 -0.025 0.000 1.128 25 D CA 0.322 54.276 54.000 -0.076 0.000 1.003 25 D CB -0.228 40.501 40.800 -0.119 0.000 1.110 25 D HN 0.269 nan 8.370 nan 0.000 0.477 26 F N 1.785 121.732 119.950 -0.005 0.000 2.456 26 F HA 0.112 4.648 4.527 0.014 0.000 0.358 26 F C 0.465 176.181 175.800 -0.139 0.000 1.095 26 F CA -0.591 57.396 58.000 -0.022 0.000 1.216 26 F CB 0.859 39.890 39.000 0.052 0.000 1.125 26 F HN -0.128 nan 8.300 nan 0.000 0.549 27 D N 7.229 127.159 120.400 -0.783 0.000 2.454 27 D HA 0.107 4.756 4.640 0.015 0.000 0.225 27 D C 0.915 176.695 176.300 -0.867 0.000 1.081 27 D CA -0.458 53.205 54.000 -0.561 0.000 0.864 27 D CB 0.908 41.512 40.800 -0.328 0.000 1.040 27 D HN 0.737 nan 8.370 nan 0.000 0.517 28 M N 1.963 121.205 119.600 -0.597 0.000 2.446 28 M HA -0.109 4.380 4.480 0.015 0.000 0.263 28 M C 0.168 176.215 176.300 -0.422 0.000 1.066 28 M CA 1.242 56.207 55.300 -0.558 0.000 1.087 28 M CB -0.203 32.267 32.600 -0.216 0.000 1.406 28 M HN 0.193 nan 8.290 nan 0.000 0.459 29 Y N 0.775 121.026 120.300 -0.080 0.000 2.478 29 Y HA 0.269 4.827 4.550 0.014 0.000 0.261 29 Y C 0.437 176.312 175.900 -0.042 0.000 1.127 29 Y CA 0.032 58.127 58.100 -0.007 0.000 1.288 29 Y CB 0.364 38.819 38.460 -0.008 0.000 1.084 29 Y HN 0.400 nan 8.280 nan 0.000 0.530 30 N N 0.376 119.052 118.700 -0.040 0.000 2.666 30 N HA 0.141 4.890 4.740 0.015 0.000 0.253 30 N C -3.189 172.200 175.510 -0.202 0.000 1.621 30 N CA -0.659 52.353 53.050 -0.064 0.000 0.785 30 N CB 1.139 39.608 38.487 -0.031 0.000 1.332 30 N HN 0.015 nan 8.380 nan 0.000 0.514 31 P HA 0.090 nan 4.420 nan 0.000 0.271 31 P C 0.278 177.479 177.300 -0.165 0.000 1.218 31 P CA 0.152 62.985 63.100 -0.445 0.000 0.780 31 P CB 0.855 32.267 31.700 -0.481 0.000 0.901 32 S N 1.874 117.499 115.700 -0.125 0.000 2.552 32 S HA -0.032 4.447 4.470 0.015 0.000 0.289 32 S C 0.653 175.266 174.600 0.021 0.000 1.304 32 S CA 0.313 58.492 58.200 -0.035 0.000 1.063 32 S CB -1.045 62.146 63.200 -0.016 0.000 0.848 32 S HN 0.551 nan 8.310 nan 0.000 0.499 33 N N -0.093 118.622 118.700 0.026 0.000 2.725 33 N HA -0.197 4.552 4.740 0.015 0.000 0.249 33 N C 0.399 175.956 175.510 0.078 0.000 1.103 33 N CA 0.511 53.590 53.050 0.049 0.000 0.707 33 N CB -1.324 37.197 38.487 0.057 0.000 1.043 33 N HN 0.468 nan 8.380 nan 0.000 0.553 34 L N 0.789 122.059 121.223 0.079 0.000 2.197 34 L HA -0.244 4.105 4.340 0.015 0.000 0.215 34 L C 2.208 179.138 176.870 0.100 0.000 1.095 34 L CA 2.458 57.373 54.840 0.124 0.000 0.764 34 L CB -0.795 41.331 42.059 0.112 0.000 0.897 34 L HN 0.545 nan 8.230 nan 0.000 0.436 35 S N -1.039 114.695 115.700 0.057 0.000 2.419 35 S HA -0.114 4.365 4.470 0.015 0.000 0.235 35 S C 1.923 176.532 174.600 0.015 0.000 1.019 35 S CA 0.767 58.981 58.200 0.024 0.000 0.982 35 S CB -0.872 62.339 63.200 0.019 0.000 0.789 35 S HN 0.532 nan 8.310 nan 0.000 0.490 36 A N 1.048 123.898 122.820 0.049 0.000 2.238 36 A HA 0.571 4.900 4.320 0.015 0.000 0.208 36 A C 1.165 178.797 177.584 0.081 0.000 1.177 36 A CA 0.340 52.412 52.037 0.058 0.000 0.804 36 A CB -0.878 18.166 19.000 0.073 0.000 0.823 36 A HN 1.631 nan 8.150 nan 0.000 0.482 37 G N -2.283 106.573 108.800 0.092 0.000 2.841 37 G HA2 0.094 4.063 3.960 0.015 0.000 0.684 37 G HA3 0.094 4.063 3.960 0.015 0.000 0.684 37 G C 0.360 175.493 174.900 0.389 0.000 1.273 37 G CA -0.183 45.055 45.100 0.230 0.000 0.811 37 G HN 0.833 nan 8.290 nan 0.000 0.631 38 V N 1.723 122.032 119.914 0.658 0.000 2.358 38 V HA -0.150 3.979 4.120 0.015 0.000 0.246 38 V C 2.702 179.016 176.094 0.366 0.000 1.047 38 V CA 3.313 65.896 62.300 0.471 0.000 1.035 38 V CB -0.338 31.748 31.823 0.437 0.000 0.658 38 V HN 0.819 nan 8.190 nan 0.000 0.452 39 Q N 0.076 119.968 119.800 0.153 0.000 2.096 39 Q HA -0.240 4.109 4.340 0.015 0.000 0.204 39 Q C 2.070 178.159 176.000 0.148 0.000 0.982 39 Q CA 2.319 58.153 55.803 0.050 0.000 0.850 39 Q CB -0.337 28.325 28.738 -0.128 0.000 0.901 39 Q HN 0.706 nan 8.270 nan 0.000 0.422 40 E N 0.134 120.429 120.200 0.159 0.000 2.110 40 E HA -0.138 4.221 4.350 0.015 0.000 0.193 40 E C 1.816 178.530 176.600 0.190 0.000 0.988 40 E CA 1.197 57.682 56.400 0.141 0.000 0.804 40 E CB -0.316 29.461 29.700 0.129 0.000 0.745 40 E HN 0.419 nan 8.360 nan 0.000 0.458 41 A N -0.190 122.790 122.820 0.267 0.000 1.930 41 A HA -0.153 4.176 4.320 0.015 0.000 0.217 41 A C 1.686 179.478 177.584 0.346 0.000 1.175 41 A CA 1.159 53.365 52.037 0.281 0.000 0.627 41 A CB -0.849 18.319 19.000 0.280 0.000 0.815 41 A HN 0.356 nan 8.150 nan 0.000 0.443 42 W N -0.435 120.980 121.300 0.191 0.000 2.476 42 W HA 0.179 4.848 4.660 0.016 0.000 0.281 42 W C 2.549 179.009 176.519 -0.099 0.000 1.230 42 W CA 0.920 58.311 57.345 0.078 0.000 1.287 42 W CB -0.202 29.281 29.460 0.039 0.000 1.108 42 W HN 0.338 nan 8.180 nan 0.000 0.567 43 A N 0.449 123.370 122.820 0.168 0.000 2.216 43 A HA -0.068 4.261 4.320 0.015 0.000 0.214 43 A C 1.953 179.532 177.584 -0.009 0.000 1.160 43 A CA 1.528 53.588 52.037 0.039 0.000 0.725 43 A CB -1.179 17.835 19.000 0.025 0.000 0.784 43 A HN 0.255 nan 8.150 nan 0.000 0.472 44 V N -2.374 117.555 119.914 0.025 0.000 2.720 44 V HA -0.153 3.976 4.120 0.015 0.000 0.256 44 V C 1.888 177.898 176.094 -0.140 0.000 1.082 44 V CA 1.825 64.140 62.300 0.025 0.000 1.101 44 V CB -0.902 31.020 31.823 0.166 0.000 0.693 44 V HN 0.453 nan 8.190 nan 0.000 0.479 45 L N -0.254 120.782 121.223 -0.311 0.000 2.465 45 L HA 0.004 4.353 4.340 0.015 0.000 0.224 45 L C 2.433 179.100 176.870 -0.339 0.000 1.145 45 L CA 1.187 55.705 54.840 -0.536 0.000 0.834 45 L CB -0.395 41.293 42.059 -0.618 0.000 0.944 45 L HN 0.419 nan 8.230 nan 0.000 0.451 46 Q N -0.665 119.016 119.800 -0.197 0.000 2.198 46 Q HA 0.133 4.482 4.340 0.015 0.000 0.209 46 Q C -0.117 175.826 176.000 -0.095 0.000 0.848 46 Q CA -0.194 55.528 55.803 -0.136 0.000 0.974 46 Q CB 0.632 29.307 28.738 -0.104 0.000 1.115 46 Q HN 0.455 nan 8.270 nan 0.000 0.494 47 E N 0.665 120.814 120.200 -0.085 0.000 2.408 47 E HA -0.026 4.333 4.350 0.015 0.000 0.259 47 E C 0.837 177.415 176.600 -0.037 0.000 1.110 47 E CA 0.325 56.703 56.400 -0.037 0.000 0.929 47 E CB 0.750 30.454 29.700 0.008 0.000 0.971 47 E HN 0.180 nan 8.360 nan 0.000 0.438 48 S N 1.516 117.206 115.700 -0.016 0.000 2.474 48 S HA -0.157 4.322 4.470 0.015 0.000 0.235 48 S C 1.202 175.801 174.600 -0.003 0.000 0.997 48 S CA 0.964 59.154 58.200 -0.016 0.000 0.949 48 S CB -0.189 63.005 63.200 -0.010 0.000 0.766 48 S HN 0.644 nan 8.310 nan 0.000 0.517 49 N N 1.308 120.018 118.700 0.017 0.000 2.398 49 N HA 0.021 4.770 4.740 0.015 0.000 0.188 49 N C -0.226 175.314 175.510 0.050 0.000 1.122 49 N CA 0.036 53.111 53.050 0.043 0.000 0.866 49 N CB -0.034 38.493 38.487 0.067 0.000 0.970 49 N HN 0.338 nan 8.380 nan 0.000 0.462 50 V N 2.248 122.160 119.914 -0.003 0.000 2.370 50 V HA 0.373 4.502 4.120 0.015 0.000 0.279 50 V C -2.037 174.020 176.094 -0.062 0.000 1.029 50 V CA -1.580 60.684 62.300 -0.061 0.000 0.870 50 V CB 1.297 32.967 31.823 -0.254 0.000 0.984 50 V HN 0.020 nan 8.190 nan 0.000 0.451 51 P HA 0.166 nan 4.420 nan 0.000 0.271 51 P C 0.289 177.554 177.300 -0.058 0.000 1.244 51 P CA -0.252 62.842 63.100 -0.009 0.000 0.793 51 P CB 0.680 32.411 31.700 0.052 0.000 0.984 52 D N -0.664 119.697 120.400 -0.066 0.000 2.219 52 D HA -0.015 4.634 4.640 0.015 0.000 0.205 52 D C 0.289 176.541 176.300 -0.081 0.000 0.970 52 D CA 1.363 55.297 54.000 -0.110 0.000 0.851 52 D CB -0.124 40.573 40.800 -0.172 0.000 0.943 52 D HN 0.044 nan 8.370 nan 0.000 0.488 53 L N 0.465 121.678 121.223 -0.017 0.000 2.439 53 L HA 0.375 4.724 4.340 0.015 0.000 0.270 53 L C -0.908 176.079 176.870 0.194 0.000 0.972 53 L CA -0.994 53.892 54.840 0.075 0.000 0.836 53 L CB 1.857 43.939 42.059 0.038 0.000 1.255 53 L HN -0.149 nan 8.230 nan 0.000 0.404 54 V N 1.509 121.580 119.914 0.261 0.000 3.074 54 V HA 0.684 4.813 4.120 0.015 0.000 0.314 54 V C -1.369 174.967 176.094 0.402 0.000 1.117 54 V CA -0.772 61.701 62.300 0.287 0.000 1.014 54 V CB 2.136 34.021 31.823 0.102 0.000 1.057 54 V HN 0.931 nan 8.190 nan 0.000 0.438 55 W N 1.930 123.234 121.300 0.006 0.000 2.475 55 W HA 0.649 5.319 4.660 0.017 0.000 0.317 55 W C -0.833 175.557 176.519 -0.215 0.000 1.046 55 W CA -0.208 56.948 57.345 -0.315 0.000 1.215 55 W CB 1.965 31.029 29.460 -0.659 0.000 1.335 55 W HN 0.870 nan 8.180 nan 0.000 0.471 56 T N 5.173 119.236 114.554 -0.819 0.000 2.859 56 T HA 0.362 4.721 4.350 0.015 0.000 0.281 56 T C 0.993 175.213 174.700 -0.799 0.000 1.005 56 T CA -0.425 61.315 62.100 -0.601 0.000 1.025 56 T CB 1.114 69.695 68.868 -0.479 0.000 0.977 56 T HN 0.620 nan 8.240 nan 0.000 0.458 57 R N 1.941 122.276 120.500 -0.275 0.000 2.310 57 R HA 0.187 4.536 4.340 0.015 0.000 0.202 57 R C 0.599 176.825 176.300 -0.123 0.000 0.933 57 R CA -0.176 55.863 56.100 -0.101 0.000 1.054 57 R CB -0.293 30.039 30.300 0.054 0.000 0.985 57 R HN 0.547 nan 8.270 nan 0.000 0.489 58 C N 1.941 121.136 119.300 -0.174 0.000 2.656 58 C HA 0.091 4.560 4.460 0.015 0.000 0.391 58 C C 0.844 175.823 174.990 -0.018 0.000 1.300 58 C CA -0.657 58.309 59.018 -0.087 0.000 2.302 58 C CB 0.188 27.876 27.740 -0.088 0.000 2.655 58 C HN 0.645 nan 8.230 nan 0.000 0.656 59 N N 0.864 119.595 118.700 0.051 0.000 2.740 59 N HA -0.198 4.551 4.740 0.015 0.000 0.248 59 N C 0.818 176.395 175.510 0.111 0.000 1.062 59 N CA 1.532 54.653 53.050 0.118 0.000 0.704 59 N CB -1.322 37.305 38.487 0.233 0.000 0.968 59 N HN 1.423 nan 8.380 nan 0.000 0.547 60 G N -1.563 107.275 108.800 0.064 0.000 2.241 60 G HA2 0.058 4.027 3.960 0.015 0.000 0.244 60 G HA3 0.058 4.027 3.960 0.015 0.000 0.244 60 G C 0.478 175.417 174.900 0.066 0.000 0.998 60 G CA 0.706 45.848 45.100 0.069 0.000 0.621 60 G HN 1.663 nan 8.290 nan 0.000 0.519 61 G N -0.672 108.102 108.800 -0.043 0.000 3.190 61 G HA2 0.570 4.539 3.960 0.015 0.000 0.686 61 G HA3 0.570 4.539 3.960 0.015 0.000 0.686 61 G C -0.538 173.953 174.900 -0.683 0.000 1.033 61 G CA 0.613 45.516 45.100 -0.330 0.000 0.797 61 G HN 2.822 nan 8.290 nan 0.000 0.567 62 H N -1.650 116.471 119.070 -1.583 0.000 3.024 62 H HA 0.644 5.209 4.556 0.015 0.000 0.324 62 H C -0.559 174.067 175.328 -1.170 0.000 1.347 62 H CA -1.605 53.737 56.048 -1.177 0.000 1.182 62 H CB 0.163 29.695 29.762 -0.384 0.000 1.889 62 H HN 0.663 nan 8.280 nan 0.000 0.528 63 W N 1.065 122.253 121.300 -0.186 0.000 2.161 63 W HA 0.558 5.226 4.660 0.014 0.000 0.344 63 W C -0.224 176.347 176.519 0.087 0.000 1.262 63 W CA -0.473 56.909 57.345 0.063 0.000 1.270 63 W CB 0.715 30.331 29.460 0.260 0.000 1.126 63 W HN 0.433 nan 8.180 nan 0.000 0.598 64 I N 2.591 123.356 120.570 0.324 0.000 2.512 64 I HA 0.361 4.540 4.170 0.015 0.000 0.287 64 I C -0.200 175.996 176.117 0.131 0.000 1.069 64 I CA -1.150 60.263 61.300 0.188 0.000 1.056 64 I CB 1.347 39.376 38.000 0.048 0.000 1.229 64 I HN 0.431 nan 8.210 nan 0.000 0.429 65 A N 3.370 126.239 122.820 0.082 0.000 2.362 65 A HA 0.492 4.821 4.320 0.015 0.000 0.276 65 A C 0.948 178.512 177.584 -0.034 0.000 1.153 65 A CA -0.036 52.011 52.037 0.016 0.000 0.813 65 A CB 0.176 19.167 19.000 -0.015 0.000 1.081 65 A HN 0.862 nan 8.150 nan 0.000 0.507 66 T N -0.276 114.231 114.554 -0.078 0.000 3.023 66 T HA 0.263 4.622 4.350 0.015 0.000 0.253 66 T C 0.577 175.212 174.700 -0.107 0.000 1.038 66 T CA -0.137 61.893 62.100 -0.117 0.000 0.962 66 T CB 0.101 68.860 68.868 -0.182 0.000 1.018 66 T HN 0.531 nan 8.240 nan 0.000 0.521 67 R N 0.267 120.704 120.500 -0.105 0.000 2.740 67 R HA 0.595 4.944 4.340 0.015 0.000 0.282 67 R C 1.439 177.682 176.300 -0.095 0.000 0.969 67 R CA -0.325 55.711 56.100 -0.107 0.000 0.918 67 R CB 1.236 31.457 30.300 -0.130 0.000 1.175 67 R HN 0.209 nan 8.270 nan 0.000 0.464 68 G N 0.975 109.724 108.800 -0.084 0.000 2.442 68 G HA2 -0.314 3.655 3.960 0.015 0.000 0.219 68 G HA3 -0.314 3.655 3.960 0.015 0.000 0.219 68 G C 1.049 175.900 174.900 -0.082 0.000 1.141 68 G CA 0.599 45.654 45.100 -0.075 0.000 0.763 68 G HN 0.615 nan 8.290 nan 0.000 0.554 69 Q N -0.536 119.208 119.800 -0.094 0.000 2.061 69 Q HA -0.107 4.242 4.340 0.015 0.000 0.204 69 Q C 2.505 178.460 176.000 -0.075 0.000 0.984 69 Q CA 1.262 57.014 55.803 -0.085 0.000 0.846 69 Q CB -0.142 28.533 28.738 -0.105 0.000 0.902 69 Q HN 0.445 nan 8.270 nan 0.000 0.421 70 L N 0.107 121.247 121.223 -0.138 0.000 2.131 70 L HA -0.094 4.255 4.340 0.015 0.000 0.206 70 L C 2.203 179.083 176.870 0.016 0.000 1.087 70 L CA 0.920 55.710 54.840 -0.084 0.000 0.767 70 L CB -0.296 41.648 42.059 -0.192 0.000 0.917 70 L HN 0.232 nan 8.230 nan 0.000 0.441 71 I N -0.736 119.806 120.570 -0.046 0.000 2.179 71 I HA -0.321 3.858 4.170 0.015 0.000 0.242 71 I C 2.650 178.780 176.117 0.022 0.000 1.088 71 I CA 1.301 62.565 61.300 -0.061 0.000 1.357 71 I CB -0.254 37.746 38.000 0.001 0.000 1.051 71 I HN 0.185 nan 8.210 nan 0.000 0.409 72 R N 0.533 121.050 120.500 0.028 0.000 2.073 72 R HA -0.172 4.177 4.340 0.015 0.000 0.234 72 R C 2.242 178.671 176.300 0.214 0.000 1.134 72 R CA 1.497 57.617 56.100 0.033 0.000 0.952 72 R CB -0.331 29.829 30.300 -0.234 0.000 0.850 72 R HN 0.419 nan 8.270 nan 0.000 0.433 73 E N 0.342 120.646 120.200 0.174 0.000 2.058 73 E HA -0.210 4.149 4.350 0.015 0.000 0.194 73 E C 2.069 178.799 176.600 0.216 0.000 0.997 73 E CA 1.286 57.851 56.400 0.274 0.000 0.801 73 E CB -0.129 29.809 29.700 0.397 0.000 0.746 73 E HN 0.387 nan 8.360 nan 0.000 0.450 74 A N 0.467 123.255 122.820 -0.054 0.000 1.933 74 A HA -0.181 4.148 4.320 0.015 0.000 0.218 74 A C 1.808 179.240 177.584 -0.254 0.000 1.175 74 A CA 1.193 52.851 52.037 -0.632 0.000 0.628 74 A CB -0.681 17.483 19.000 -1.393 0.000 0.814 74 A HN 0.256 nan 8.150 nan 0.000 0.444 75 Y N 0.455 120.768 120.300 0.022 0.000 2.352 75 Y HA -0.105 4.454 4.550 0.015 0.000 0.292 75 Y C 2.332 178.358 175.900 0.209 0.000 1.136 75 Y CA 1.358 59.542 58.100 0.141 0.000 1.227 75 Y CB -0.323 38.252 38.460 0.192 0.000 0.991 75 Y HN 0.488 nan 8.280 nan 0.000 0.545 76 E N -0.853 119.575 120.200 0.379 0.000 2.216 76 E HA -0.133 4.226 4.350 0.015 0.000 0.192 76 E C 0.412 177.203 176.600 0.319 0.000 0.988 76 E CA 0.844 57.428 56.400 0.307 0.000 0.834 76 E CB 0.038 29.910 29.700 0.288 0.000 0.772 76 E HN 0.148 nan 8.360 nan 0.000 0.479 77 D N 0.264 120.851 120.400 0.311 0.000 2.631 77 D HA -0.019 4.630 4.640 0.015 0.000 0.227 77 D C 0.471 176.897 176.300 0.210 0.000 1.146 77 D CA -0.410 53.735 54.000 0.241 0.000 1.009 77 D CB -0.199 40.822 40.800 0.367 0.000 1.057 77 D HN 0.205 nan 8.370 nan 0.000 0.509 78 Y N 0.525 120.915 120.300 0.150 0.000 2.497 78 Y HA 0.066 4.625 4.550 0.015 0.000 0.292 78 Y C 1.770 177.681 175.900 0.019 0.000 1.137 78 Y CA 0.521 58.699 58.100 0.130 0.000 1.285 78 Y CB -0.289 38.244 38.460 0.121 0.000 0.991 78 Y HN 0.026 nan 8.280 nan 0.000 0.556 79 R N -0.331 119.736 120.500 -0.722 0.000 2.115 79 R HA -0.076 4.273 4.340 0.015 0.000 0.230 79 R C 1.434 177.410 176.300 -0.540 0.000 1.111 79 R CA 1.852 57.561 56.100 -0.652 0.000 0.976 79 R CB -0.388 29.435 30.300 -0.796 0.000 0.870 79 R HN 0.578 nan 8.270 nan 0.000 0.445 80 H N -2.008 116.780 119.070 -0.469 0.000 2.486 80 H HA 0.110 4.675 4.556 0.015 0.000 0.287 80 H C -0.270 174.646 175.328 -0.686 0.000 1.010 80 H CA 0.237 55.854 56.048 -0.718 0.000 1.324 80 H CB 0.491 29.485 29.762 -1.280 0.000 1.446 80 H HN -0.043 nan 8.280 nan 0.000 0.537 81 F N 1.030 120.961 119.950 -0.030 0.000 2.359 81 F HA 0.292 4.829 4.527 0.016 0.000 0.370 81 F C 0.172 175.992 175.800 0.032 0.000 1.077 81 F CA -0.699 57.287 58.000 -0.024 0.000 1.136 81 F CB 1.281 40.229 39.000 -0.086 0.000 1.387 81 F HN -0.111 nan 8.300 nan 0.000 0.468 82 S N 0.901 116.689 115.700 0.147 0.000 2.586 82 S HA 0.267 4.746 4.470 0.015 0.000 0.274 82 S C 1.046 175.697 174.600 0.086 0.000 1.281 82 S CA -0.458 57.816 58.200 0.123 0.000 1.035 82 S CB 1.080 64.322 63.200 0.069 0.000 0.962 82 S HN 0.507 nan 8.310 nan 0.000 0.512 83 S N 2.626 118.365 115.700 0.065 0.000 2.631 83 S HA 0.066 4.545 4.470 0.015 0.000 0.217 83 S C 1.512 176.067 174.600 -0.075 0.000 0.958 83 S CA -0.135 58.023 58.200 -0.069 0.000 0.920 83 S CB -0.162 62.915 63.200 -0.204 0.000 0.776 83 S HN 0.854 nan 8.310 nan 0.000 0.517 84 E N 0.411 120.606 120.200 -0.008 0.000 2.160 84 E HA -0.155 4.205 4.350 0.015 0.000 0.195 84 E C -0.394 176.181 176.600 -0.042 0.000 0.991 84 E CA 0.828 57.227 56.400 -0.002 0.000 0.810 84 E CB 0.125 29.841 29.700 0.027 0.000 0.742 84 E HN 0.396 nan 8.360 nan 0.000 0.466 85 C N 1.663 120.921 119.300 -0.070 0.000 3.002 85 C HA 0.322 4.791 4.460 0.015 0.000 0.248 85 C C -1.819 173.050 174.990 -0.202 0.000 1.153 85 C CA -1.124 57.832 59.018 -0.104 0.000 1.502 85 C CB 0.941 28.668 27.740 -0.023 0.000 1.805 85 C HN 0.345 nan 8.230 nan 0.000 0.450 86 P HA 0.140 nan 4.420 nan 0.000 0.257 86 P C -0.224 176.718 177.300 -0.597 0.000 1.241 86 P CA 0.504 63.246 63.100 -0.597 0.000 0.816 86 P CB 0.270 31.433 31.700 -0.895 0.000 1.150 87 F N 0.151 120.045 119.950 -0.095 0.000 2.469 87 F HA 0.449 4.985 4.527 0.016 0.000 0.332 87 F C 0.718 176.480 175.800 -0.062 0.000 1.103 87 F CA -1.623 56.323 58.000 -0.090 0.000 0.979 87 F CB 1.009 39.919 39.000 -0.150 0.000 1.137 87 F HN -0.361 nan 8.300 nan 0.000 0.463 88 I N 4.933 125.589 120.570 0.143 0.000 2.336 88 I HA 0.387 4.566 4.170 0.015 0.000 0.292 88 I C -2.116 174.127 176.117 0.209 0.000 0.991 88 I CA -1.673 59.658 61.300 0.051 0.000 1.227 88 I CB 1.465 39.335 38.000 -0.218 0.000 1.366 88 I HN 0.419 nan 8.210 nan 0.000 0.466 96 Y N 2.704 123.021 120.300 0.027 0.000 2.465 96 Y HA 0.388 4.947 4.550 0.014 0.000 0.331 96 Y C 0.532 176.431 175.900 -0.001 0.000 1.102 96 Y CA 1.088 59.192 58.100 0.007 0.000 1.358 96 Y CB 0.775 39.226 38.460 -0.015 0.000 1.213 96 Y HN 0.407 nan 8.280 nan 0.000 0.525 97 D N 3.129 123.271 120.400 -0.431 0.000 2.672 97 D HA 0.049 4.698 4.640 0.015 0.000 0.287 97 D C -0.865 175.323 176.300 -0.186 0.000 1.559 97 D CA -0.344 53.553 54.000 -0.172 0.000 0.796 97 D CB -1.041 39.733 40.800 -0.043 0.000 1.181 97 D HN 0.131 nan 8.370 nan 0.000 0.458 98 F N 1.164 120.877 119.950 -0.394 0.000 2.506 98 F HA 0.354 4.890 4.527 0.016 0.000 0.351 98 F C 1.148 176.927 175.800 -0.036 0.000 1.136 98 F CA -0.666 57.218 58.000 -0.194 0.000 1.298 98 F CB 0.472 39.323 39.000 -0.247 0.000 1.145 98 F HN -0.109 nan 8.300 nan 0.000 0.593 99 I N 4.695 125.357 120.570 0.153 0.000 2.441 99 I HA 0.272 4.451 4.170 0.015 0.000 0.295 99 I C -1.872 174.254 176.117 0.015 0.000 0.994 99 I CA -1.750 59.531 61.300 -0.032 0.000 1.144 99 I CB 2.388 40.198 38.000 -0.316 0.000 1.314 99 I HN 0.356 nan 8.210 nan 0.000 0.445 100 P HA 0.180 nan 4.420 nan 0.000 0.274 100 P C 0.779 178.210 177.300 0.218 0.000 1.673 100 P CA -0.137 62.992 63.100 0.049 0.000 1.193 100 P CB 0.330 32.070 31.700 0.067 0.000 1.571 101 T N -0.531 114.173 114.554 0.249 0.000 2.624 101 T HA -0.136 4.223 4.350 0.015 0.000 0.268 101 T C 1.629 176.386 174.700 0.096 0.000 1.041 101 T CA 2.039 64.279 62.100 0.233 0.000 1.159 101 T CB -0.680 68.436 68.868 0.414 0.000 0.863 101 T HN 0.164 nan 8.240 nan 0.000 0.434 102 S N 0.553 116.343 115.700 0.150 0.000 2.593 102 S HA 0.320 4.799 4.470 0.015 0.000 0.217 102 S C 0.572 175.232 174.600 0.100 0.000 0.966 102 S CA 0.016 58.261 58.200 0.075 0.000 0.914 102 S CB -0.199 63.074 63.200 0.122 0.000 0.776 102 S HN 0.412 nan 8.310 nan 0.000 0.523 103 M N 1.797 121.502 119.600 0.174 0.000 2.314 103 M HA 0.297 4.786 4.480 0.015 0.000 0.342 103 M C -0.345 176.107 176.300 0.254 0.000 1.171 103 M CA -0.361 55.045 55.300 0.176 0.000 1.098 103 M CB 0.745 33.430 32.600 0.141 0.000 1.559 103 M HN -0.014 nan 8.290 nan 0.000 0.459 107 E N 0.946 121.154 120.200 0.015 0.000 2.028 107 E HA -0.146 4.213 4.350 0.015 0.000 0.190 107 E C 1.949 178.647 176.600 0.162 0.000 0.984 107 E CA 1.363 57.797 56.400 0.057 0.000 0.800 107 E CB 0.128 29.955 29.700 0.212 0.000 0.758 107 E HN 0.469 nan 8.360 nan 0.000 0.448 108 Q N 1.239 121.132 119.800 0.155 0.000 2.062 108 Q HA -0.275 4.074 4.340 0.015 0.000 0.209 108 Q C 2.141 178.167 176.000 0.044 0.000 0.996 108 Q CA 1.796 57.666 55.803 0.111 0.000 0.859 108 Q CB -0.043 28.662 28.738 -0.054 0.000 0.920 108 Q HN 0.141 nan 8.270 nan 0.000 0.415 109 R N -0.330 120.149 120.500 -0.035 0.000 2.096 109 R HA -0.163 4.186 4.340 0.015 0.000 0.235 109 R C 2.478 178.745 176.300 -0.054 0.000 1.127 109 R CA 1.939 58.003 56.100 -0.060 0.000 0.968 109 R CB -0.133 30.121 30.300 -0.076 0.000 0.861 109 R HN 0.488 nan 8.270 nan 0.000 0.440 110 Q N -0.653 119.088 119.800 -0.099 0.000 2.123 110 Q HA -0.089 4.260 4.340 0.015 0.000 0.199 110 Q C 1.771 177.671 176.000 -0.166 0.000 0.966 110 Q CA 1.205 56.901 55.803 -0.178 0.000 0.845 110 Q CB -0.044 28.512 28.738 -0.304 0.000 0.907 110 Q HN 0.239 nan 8.270 nan 0.000 0.439 111 F N 0.855 120.793 119.950 -0.020 0.000 2.134 111 F HA -0.122 4.414 4.527 0.015 0.000 0.299 111 F C 2.308 178.102 175.800 -0.010 0.000 1.097 111 F CA 1.189 59.185 58.000 -0.006 0.000 1.264 111 F CB -0.175 38.831 39.000 0.009 0.000 1.001 111 F HN -0.057 nan 8.300 nan 0.000 0.479 112 R N -0.107 120.480 120.500 0.145 0.000 2.096 112 R HA -0.110 4.239 4.340 0.015 0.000 0.235 112 R C 2.420 178.739 176.300 0.032 0.000 1.127 112 R CA 1.111 57.249 56.100 0.063 0.000 0.968 112 R CB -0.749 29.554 30.300 0.005 0.000 0.861 112 R HN 0.281 nan 8.270 nan 0.000 0.440 113 A N 1.191 124.015 122.820 0.007 0.000 1.902 113 A HA -0.169 4.160 4.320 0.015 0.000 0.217 113 A C 2.057 179.641 177.584 0.001 0.000 1.181 113 A CA 1.119 53.149 52.037 -0.010 0.000 0.623 113 A CB -0.428 18.550 19.000 -0.036 0.000 0.818 113 A HN 0.235 nan 8.150 nan 0.000 0.443 114 L N -0.340 120.890 121.223 0.012 0.000 2.056 114 L HA 0.016 4.365 4.340 0.015 0.000 0.207 114 L C 2.662 179.559 176.870 0.045 0.000 1.078 114 L CA 2.129 56.983 54.840 0.024 0.000 0.749 114 L CB -0.858 41.223 42.059 0.037 0.000 0.901 114 L HN 0.329 nan 8.230 nan 0.000 0.433 115 A N -0.491 122.370 122.820 0.069 0.000 1.902 115 A HA -0.275 4.054 4.320 0.015 0.000 0.217 115 A C 2.155 179.762 177.584 0.039 0.000 1.181 115 A CA 2.118 54.192 52.037 0.061 0.000 0.623 115 A CB -1.083 17.961 19.000 0.073 0.000 0.818 115 A HN 0.663 nan 8.150 nan 0.000 0.443 116 N N -0.938 117.781 118.700 0.031 0.000 2.205 116 N HA -0.212 4.537 4.740 0.015 0.000 0.186 116 N C 1.952 177.470 175.510 0.014 0.000 1.015 116 N CA 1.209 54.274 53.050 0.025 0.000 0.862 116 N CB -0.145 38.353 38.487 0.019 0.000 0.986 116 N HN 0.701 nan 8.380 nan 0.000 0.429 117 Q N 0.388 120.193 119.800 0.008 0.000 2.170 117 Q HA -0.127 4.223 4.340 0.015 0.000 0.203 117 Q C 1.792 177.791 176.000 -0.003 0.000 0.976 117 Q CA 1.356 57.158 55.803 -0.002 0.000 0.858 117 Q CB 0.259 28.995 28.738 -0.004 0.000 0.907 117 Q HN 0.433 nan 8.270 nan 0.000 0.433 118 V N -3.065 116.852 119.914 0.005 0.000 3.431 118 V HA 0.094 4.223 4.120 0.015 0.000 0.253 118 V C 1.353 177.445 176.094 -0.003 0.000 1.184 118 V CA 0.650 62.947 62.300 -0.004 0.000 1.104 118 V CB 0.842 32.663 31.823 -0.004 0.000 0.799 118 V HN 0.261 nan 8.190 nan 0.000 0.462 119 V N -2.161 117.762 119.914 0.014 0.000 3.330 119 V HA 0.698 4.827 4.120 0.015 0.000 0.309 119 V C 1.066 177.189 176.094 0.049 0.000 1.481 119 V CA 0.117 62.431 62.300 0.023 0.000 1.068 119 V CB -0.648 31.192 31.823 0.028 0.000 0.935 119 V HN 0.429 nan 8.190 nan 0.000 0.453 120 G N -0.117 108.707 108.800 0.040 0.000 2.667 120 G HA2 0.286 4.255 3.960 0.015 0.000 0.250 120 G HA3 0.286 4.255 3.960 0.015 0.000 0.250 120 G C 0.549 175.441 174.900 -0.013 0.000 1.212 120 G CA 0.266 45.392 45.100 0.043 0.000 0.874 120 G HN 0.189 nan 8.290 nan 0.000 0.561 121 M N 1.151 120.671 119.600 -0.133 0.000 2.108 121 M HA -0.070 4.419 4.480 0.015 0.000 0.257 121 M C -0.244 176.005 176.300 -0.086 0.000 1.071 121 M CA 2.037 57.229 55.300 -0.179 0.000 1.093 121 M CB -0.918 31.490 32.600 -0.320 0.000 1.345 121 M HN 0.355 nan 8.290 nan 0.000 0.403 122 P HA -0.091 nan 4.420 nan 0.000 0.217 122 P C 1.740 179.022 177.300 -0.031 0.000 1.150 122 P CA 1.181 64.254 63.100 -0.046 0.000 0.832 122 P CB -0.114 31.562 31.700 -0.041 0.000 0.787 123 V N -0.427 119.471 119.914 -0.027 0.000 2.295 123 V HA -0.193 3.936 4.120 0.015 0.000 0.246 123 V C 2.454 178.540 176.094 -0.015 0.000 1.049 123 V CA 1.743 64.030 62.300 -0.021 0.000 1.024 123 V CB -1.230 30.581 31.823 -0.019 0.000 0.648 123 V HN -0.038 nan 8.190 nan 0.000 0.447 124 V N 0.192 120.102 119.914 -0.006 0.000 2.343 124 V HA -0.252 3.877 4.120 0.015 0.000 0.247 124 V C 2.301 178.398 176.094 0.005 0.000 1.051 124 V CA 2.123 64.428 62.300 0.008 0.000 1.036 124 V CB -0.752 31.090 31.823 0.032 0.000 0.654 124 V HN 0.542 nan 8.190 nan 0.000 0.451 125 D N 0.040 120.436 120.400 -0.007 0.000 2.123 125 D HA -0.211 4.438 4.640 0.015 0.000 0.196 125 D C 2.165 178.464 176.300 -0.001 0.000 0.992 125 D CA 1.615 55.612 54.000 -0.005 0.000 0.833 125 D CB -0.189 40.601 40.800 -0.017 0.000 0.954 125 D HN 0.444 nan 8.370 nan 0.000 0.455 126 K N 0.230 120.625 120.400 -0.008 0.000 2.148 126 K HA -0.016 4.313 4.320 0.015 0.000 0.204 126 K C 2.082 178.680 176.600 -0.004 0.000 1.050 126 K CA 0.544 56.827 56.287 -0.007 0.000 0.942 126 K CB -0.082 32.409 32.500 -0.014 0.000 0.724 126 K HN 0.069 nan 8.250 nan 0.000 0.446 127 L N 0.776 121.996 121.223 -0.004 0.000 2.395 127 L HA -0.033 4.316 4.340 0.015 0.000 0.218 127 L C 2.304 179.183 176.870 0.015 0.000 1.130 127 L CA 0.577 55.415 54.840 -0.003 0.000 0.826 127 L CB -0.179 41.872 42.059 -0.014 0.000 0.941 127 L HN 0.355 nan 8.230 nan 0.000 0.451 128 E N 0.580 120.795 120.200 0.025 0.000 2.070 128 E HA -0.310 4.049 4.350 0.015 0.000 0.197 128 E C 1.925 178.559 176.600 0.057 0.000 1.004 128 E CA 1.520 57.948 56.400 0.047 0.000 0.805 128 E CB -0.059 29.669 29.700 0.046 0.000 0.744 128 E HN 0.466 nan 8.360 nan 0.000 0.451 129 N N 0.096 118.821 118.700 0.042 0.000 2.166 129 N HA -0.154 4.595 4.740 0.015 0.000 0.186 129 N C 1.772 177.312 175.510 0.050 0.000 1.019 129 N CA 0.792 53.869 53.050 0.045 0.000 0.856 129 N CB 0.042 38.547 38.487 0.031 0.000 0.993 129 N HN 0.129 nan 8.380 nan 0.000 0.426 130 R N 0.879 121.402 120.500 0.038 0.000 2.092 130 R HA -0.014 4.335 4.340 0.015 0.000 0.231 130 R C 2.339 178.675 176.300 0.060 0.000 1.119 130 R CA 0.487 56.608 56.100 0.035 0.000 0.970 130 R CB -0.905 29.400 30.300 0.010 0.000 0.864 130 R HN 0.403 nan 8.270 nan 0.000 0.440 131 I N 1.201 121.813 120.570 0.070 0.000 2.163 131 I HA -0.291 3.889 4.170 0.015 0.000 0.243 131 I C 2.877 179.135 176.117 0.235 0.000 1.085 131 I CA 1.308 62.689 61.300 0.134 0.000 1.347 131 I CB -0.461 37.616 38.000 0.128 0.000 1.044 131 I HN 0.155 nan 8.210 nan 0.000 0.408 132 Q N 1.401 121.303 119.800 0.170 0.000 2.096 132 Q HA -0.253 4.096 4.340 0.015 0.000 0.204 132 Q C 1.958 178.039 176.000 0.136 0.000 0.982 132 Q CA 1.915 57.810 55.803 0.154 0.000 0.850 132 Q CB -0.066 28.734 28.738 0.102 0.000 0.901 132 Q HN 0.588 nan 8.270 nan 0.000 0.422 133 E N 0.163 120.427 120.200 0.107 0.000 2.106 133 E HA -0.175 4.184 4.350 0.015 0.000 0.192 133 E C 2.037 178.701 176.600 0.106 0.000 0.984 133 E CA 0.905 57.355 56.400 0.085 0.000 0.806 133 E CB -0.112 29.623 29.700 0.057 0.000 0.750 133 E HN 0.195 nan 8.360 nan 0.000 0.458 134 L N 1.063 122.373 121.223 0.145 0.000 2.027 134 L HA -0.086 4.263 4.340 0.015 0.000 0.206 134 L C 2.233 179.245 176.870 0.236 0.000 1.074 134 L CA 2.054 57.001 54.840 0.179 0.000 0.745 134 L CB -0.738 41.435 42.059 0.191 0.000 0.898 134 L HN 0.033 nan 8.230 nan 0.000 0.433 135 A N -0.913 122.104 122.820 0.328 0.000 1.892 135 A HA -0.328 4.001 4.320 0.015 0.000 0.218 135 A C 2.571 180.270 177.584 0.191 0.000 1.188 135 A CA 2.023 54.212 52.037 0.254 0.000 0.631 135 A CB -1.747 17.383 19.000 0.216 0.000 0.822 135 A HN 0.731 nan 8.150 nan 0.000 0.447 136 C N 0.298 119.673 119.300 0.124 0.000 2.413 136 C HA -0.130 4.339 4.460 0.015 0.000 0.276 136 C C 3.389 178.409 174.990 0.051 0.000 1.236 136 C CA 2.109 61.163 59.018 0.060 0.000 1.735 136 C CB -1.378 26.390 27.740 0.046 0.000 2.031 136 C HN 0.772 nan 8.230 nan 0.000 0.474 137 S N 0.780 116.521 115.700 0.068 0.000 2.368 137 S HA -0.134 4.345 4.470 0.015 0.000 0.225 137 S C 1.833 176.469 174.600 0.059 0.000 1.030 137 S CA 1.881 60.113 58.200 0.053 0.000 0.999 137 S CB -0.878 62.353 63.200 0.051 0.000 0.844 137 S HN 0.686 nan 8.310 nan 0.000 0.459 138 L N 0.720 121.997 121.223 0.090 0.000 2.017 138 L HA -0.023 4.326 4.340 0.015 0.000 0.208 138 L C 2.690 179.645 176.870 0.141 0.000 1.073 138 L CA 1.445 56.350 54.840 0.108 0.000 0.745 138 L CB -0.559 41.531 42.059 0.052 0.000 0.894 138 L HN 0.310 nan 8.230 nan 0.000 0.432 139 I N -0.451 120.192 120.570 0.121 0.000 2.202 139 I HA -0.261 3.918 4.170 0.015 0.000 0.242 139 I C 2.600 178.637 176.117 -0.134 0.000 1.091 139 I CA 1.043 62.288 61.300 -0.092 0.000 1.368 139 I CB -0.197 37.654 38.000 -0.248 0.000 1.058 139 I HN 0.250 nan 8.210 nan 0.000 0.410 140 E N 1.229 121.388 120.200 -0.068 0.000 2.118 140 E HA -0.228 4.131 4.350 0.015 0.000 0.195 140 E C 2.213 178.810 176.600 -0.006 0.000 0.992 140 E CA 1.863 58.233 56.400 -0.050 0.000 0.804 140 E CB -0.222 29.463 29.700 -0.025 0.000 0.741 140 E HN 0.492 nan 8.360 nan 0.000 0.458 141 S N -0.532 115.181 115.700 0.021 0.000 2.399 141 S HA -0.115 4.364 4.470 0.015 0.000 0.231 141 S C 1.988 176.631 174.600 0.071 0.000 1.022 141 S CA 1.186 59.412 58.200 0.043 0.000 0.983 141 S CB -0.386 62.843 63.200 0.048 0.000 0.803 141 S HN 0.355 nan 8.310 nan 0.000 0.480 142 L N 0.408 121.684 121.223 0.088 0.000 2.249 142 L HA 0.238 4.587 4.340 0.015 0.000 0.207 142 L C 2.994 180.035 176.870 0.286 0.000 1.090 142 L CA 0.535 55.488 54.840 0.189 0.000 0.802 142 L CB -0.477 41.725 42.059 0.240 0.000 0.947 142 L HN 0.279 nan 8.230 nan 0.000 0.453 143 R N 1.149 121.722 120.500 0.123 0.000 2.112 143 R HA -0.184 4.166 4.340 0.015 0.000 0.242 143 R C -0.643 175.858 176.300 0.335 0.000 1.137 143 R CA 2.126 58.314 56.100 0.147 0.000 0.944 143 R CB -1.165 29.085 30.300 -0.084 0.000 0.857 143 R HN 0.245 nan 8.270 nan 0.000 0.435 144 P HA -0.054 nan 4.420 nan 0.000 0.237 144 P C 0.367 177.712 177.300 0.075 0.000 1.178 144 P CA 1.046 64.219 63.100 0.122 0.000 0.766 144 P CB 0.014 31.752 31.700 0.063 0.000 0.876 145 Q N -0.592 119.253 119.800 0.075 0.000 2.245 145 Q HA 0.099 4.448 4.340 0.015 0.000 0.201 145 Q C 1.574 177.402 176.000 -0.286 0.000 0.955 145 Q CA 0.873 56.641 55.803 -0.059 0.000 0.870 145 Q CB -0.479 28.244 28.738 -0.025 0.000 0.945 145 Q HN 0.251 nan 8.270 nan 0.000 0.461 146 G N 1.529 109.991 108.800 -0.564 0.000 2.155 146 G HA2 -0.322 3.648 3.960 0.015 0.000 0.257 146 G HA3 -0.322 3.648 3.960 0.015 0.000 0.257 146 G C -0.066 173.844 174.900 -1.650 0.000 0.983 146 G CA 0.837 45.127 45.100 -1.349 0.000 0.676 146 G HN 0.463 nan 8.290 nan 0.000 0.528 147 Q N -1.748 117.197 119.800 -1.425 0.000 2.647 147 Q HA 0.634 4.984 4.340 0.015 0.000 0.283 147 Q C -0.388 175.467 176.000 -0.240 0.000 0.943 147 Q CA -0.730 54.591 55.803 -0.802 0.000 0.813 147 Q CB 1.610 30.137 28.738 -0.352 0.000 1.477 147 Q HN 1.459 nan 8.270 nan 0.000 0.393 148 C N -0.347 119.018 119.300 0.108 0.000 3.292 148 C HA 0.677 5.146 4.460 0.015 0.000 0.338 148 C C -1.553 173.567 174.990 0.216 0.000 1.323 148 C CA -0.927 58.235 59.018 0.240 0.000 1.232 148 C CB 1.221 29.233 27.740 0.453 0.000 1.517 148 C HN 0.996 nan 8.230 nan 0.000 0.470 149 N N 0.692 119.489 118.700 0.162 0.000 2.462 149 N HA 0.271 5.020 4.740 0.015 0.000 0.242 149 N C 0.114 175.721 175.510 0.163 0.000 1.010 149 N CA -1.151 51.985 53.050 0.143 0.000 0.939 149 N CB 0.271 38.807 38.487 0.081 0.000 1.127 149 N HN 0.765 nan 8.380 nan 0.000 0.509 150 F N 3.453 123.437 119.950 0.057 0.000 2.126 150 F HA -0.195 4.211 4.527 -0.202 0.000 0.299 150 F C 1.727 177.542 175.800 0.025 0.000 1.096 150 F CA 1.698 59.703 58.000 0.009 0.000 1.255 150 F CB -0.324 38.554 39.000 -0.202 0.000 0.997 150 F HN 0.430 nan 8.300 nan 0.000 0.479 151 T N -0.403 114.180 114.554 0.049 0.000 2.708 151 T HA -0.230 4.129 4.350 0.015 0.000 0.266 151 T C 1.686 176.326 174.700 -0.100 0.000 1.037 151 T CA 1.741 63.817 62.100 -0.040 0.000 1.146 151 T CB -0.332 68.546 68.868 0.018 0.000 0.865 151 T HN 0.292 nan 8.240 nan 0.000 0.435 152 E N 1.012 121.185 120.200 -0.045 0.000 2.112 152 E HA -0.092 4.267 4.350 0.015 0.000 0.190 152 E C 1.537 178.107 176.600 -0.050 0.000 0.979 152 E CA 1.088 57.467 56.400 -0.036 0.000 0.814 152 E CB -0.107 29.593 29.700 -0.000 0.000 0.762 152 E HN 0.325 nan 8.360 nan 0.000 0.460 153 D N -1.553 118.823 120.400 -0.040 0.000 2.355 153 D HA -0.013 4.636 4.640 0.015 0.000 0.206 153 D C 0.961 177.251 176.300 -0.017 0.000 1.010 153 D CA 0.530 54.534 54.000 0.007 0.000 0.875 153 D CB 0.161 41.019 40.800 0.096 0.000 0.966 153 D HN 0.253 nan 8.370 nan 0.000 0.512 154 Y N 0.647 120.762 120.300 -0.309 0.000 2.678 154 Y HA 0.372 4.961 4.550 0.065 0.000 0.274 154 Y C 2.107 177.756 175.900 -0.418 0.000 1.114 154 Y CA 0.750 58.615 58.100 -0.392 0.000 1.274 154 Y CB -0.087 38.023 38.460 -0.583 0.000 1.438 154 Y HN -0.126 nan 8.280 nan 0.000 0.493 155 A N 0.700 123.225 122.820 -0.492 0.000 1.873 155 A HA -0.101 4.228 4.320 0.015 0.000 0.215 155 A C 1.985 179.505 177.584 -0.106 0.000 1.186 155 A CA 1.781 53.671 52.037 -0.244 0.000 0.616 155 A CB -0.596 18.279 19.000 -0.209 0.000 0.823 155 A HN 0.502 nan 8.150 nan 0.000 0.442 156 E N -0.514 119.617 120.200 -0.115 0.000 2.077 156 E HA -0.136 4.223 4.350 0.015 0.000 0.193 156 E C -0.427 176.139 176.600 -0.057 0.000 0.989 156 E CA 1.613 57.975 56.400 -0.063 0.000 0.800 156 E CB -1.374 28.293 29.700 -0.055 0.000 0.746 156 E HN 0.479 nan 8.360 nan 0.000 0.452 157 P HA -0.064 nan 4.420 nan 0.000 0.229 157 P C 1.174 178.451 177.300 -0.038 0.000 1.160 157 P CA 0.592 63.654 63.100 -0.064 0.000 0.777 157 P CB -0.122 31.531 31.700 -0.079 0.000 0.814 158 F N 2.255 122.048 119.950 -0.261 0.000 2.053 158 F HA 0.038 4.593 4.527 0.046 0.000 0.292 158 F C -0.938 174.807 175.800 -0.093 0.000 1.125 158 F CA 1.103 58.950 58.000 -0.254 0.000 1.193 158 F CB -1.660 37.082 39.000 -0.429 0.000 0.996 158 F HN -0.058 nan 8.300 nan 0.000 0.470 159 P HA -0.141 nan 4.420 nan 0.000 0.218 159 P C 2.042 179.283 177.300 -0.098 0.000 1.149 159 P CA 1.348 64.346 63.100 -0.169 0.000 0.817 159 P CB -0.213 31.474 31.700 -0.021 0.000 0.785 160 I N -0.169 120.366 120.570 -0.059 0.000 2.286 160 I HA -0.178 4.001 4.170 0.015 0.000 0.248 160 I C 2.339 178.466 176.117 0.016 0.000 1.115 160 I CA 1.519 62.811 61.300 -0.014 0.000 1.392 160 I CB -0.369 37.610 38.000 -0.035 0.000 1.065 160 I HN -0.254 nan 8.210 nan 0.000 0.418 161 R N -0.108 120.362 120.500 -0.051 0.000 2.092 161 R HA -0.079 4.270 4.340 0.015 0.000 0.231 161 R C 2.148 178.396 176.300 -0.087 0.000 1.119 161 R CA 1.317 57.385 56.100 -0.054 0.000 0.970 161 R CB -0.268 29.997 30.300 -0.059 0.000 0.864 161 R HN 0.321 nan 8.270 nan 0.000 0.440 162 I N 0.071 120.531 120.570 -0.184 0.000 2.286 162 I HA -0.260 3.919 4.170 0.015 0.000 0.248 162 I C 2.108 178.186 176.117 -0.065 0.000 1.115 162 I CA 1.254 62.442 61.300 -0.186 0.000 1.392 162 I CB -0.938 36.870 38.000 -0.321 0.000 1.065 162 I HN 0.085 nan 8.210 nan 0.000 0.418 163 F N 1.661 121.538 119.950 -0.121 0.000 2.134 163 F HA -0.243 4.292 4.527 0.013 0.000 0.299 163 F C 2.517 178.291 175.800 -0.044 0.000 1.097 163 F CA 1.536 59.493 58.000 -0.073 0.000 1.264 163 F CB -0.086 38.876 39.000 -0.064 0.000 1.001 163 F HN -0.074 nan 8.300 nan 0.000 0.479 164 M N -0.110 119.502 119.600 0.019 0.000 2.159 164 M HA -0.158 4.331 4.480 0.015 0.000 0.263 164 M C 2.278 178.501 176.300 -0.127 0.000 1.063 164 M CA 1.403 56.680 55.300 -0.039 0.000 1.110 164 M CB -1.537 31.089 32.600 0.042 0.000 1.374 164 M HN 0.264 nan 8.290 nan 0.000 0.411 165 L N -0.314 120.839 121.223 -0.116 0.000 2.005 165 L HA -0.199 4.150 4.340 0.015 0.000 0.207 165 L C 2.518 179.293 176.870 -0.159 0.000 1.072 165 L CA 0.771 55.546 54.840 -0.110 0.000 0.744 165 L CB -0.879 41.129 42.059 -0.086 0.000 0.895 165 L HN 0.208 nan 8.230 nan 0.000 0.433 166 L N 0.141 121.235 121.223 -0.216 0.000 2.043 166 L HA -0.190 4.160 4.340 0.015 0.000 0.212 166 L C 2.215 178.894 176.870 -0.319 0.000 1.075 166 L CA 2.082 56.774 54.840 -0.247 0.000 0.752 166 L CB -0.405 41.498 42.059 -0.261 0.000 0.891 166 L HN 0.180 nan 8.230 nan 0.000 0.432 167 A N -1.289 121.236 122.820 -0.491 0.000 2.308 167 A HA 0.430 4.759 4.320 0.015 0.000 0.217 167 A C 1.454 178.904 177.584 -0.223 0.000 1.216 167 A CA 0.370 52.134 52.037 -0.455 0.000 0.864 167 A CB -0.754 17.740 19.000 -0.844 0.000 0.902 167 A HN 0.738 nan 8.150 nan 0.000 0.499 168 G N -0.056 108.643 108.800 -0.168 0.000 2.338 168 G HA2 -0.217 3.752 3.960 0.015 0.000 0.296 168 G HA3 -0.217 3.752 3.960 0.015 0.000 0.296 168 G C -0.140 174.730 174.900 -0.050 0.000 1.040 168 G CA 0.694 45.741 45.100 -0.089 0.000 1.004 168 G HN 0.497 nan 8.290 nan 0.000 0.509 169 L N 0.452 121.656 121.223 -0.032 0.000 2.330 169 L HA 0.620 4.969 4.340 0.015 0.000 0.271 169 L C -1.587 175.317 176.870 0.055 0.000 1.013 169 L CA -2.509 52.360 54.840 0.047 0.000 0.816 169 L CB 1.998 44.142 42.059 0.142 0.000 1.287 169 L HN 0.004 nan 8.230 nan 0.000 0.435 170 P HA 0.111 nan 4.420 nan 0.000 0.277 170 P C 0.045 177.383 177.300 0.063 0.000 1.240 170 P CA -0.376 62.759 63.100 0.058 0.000 0.798 170 P CB 1.248 32.983 31.700 0.060 0.000 0.979 171 E N 0.796 121.020 120.200 0.040 0.000 2.160 171 E HA -0.230 4.129 4.350 0.015 0.000 0.195 171 E C 1.199 177.822 176.600 0.038 0.000 0.991 171 E CA 1.382 57.803 56.400 0.034 0.000 0.810 171 E CB -0.002 29.711 29.700 0.022 0.000 0.742 171 E HN 0.476 nan 8.360 nan 0.000 0.466 172 E N 0.482 120.707 120.200 0.042 0.000 2.265 172 E HA -0.160 4.200 4.350 0.015 0.000 0.196 172 E C 1.100 177.731 176.600 0.051 0.000 0.996 172 E CA 1.092 57.516 56.400 0.040 0.000 0.832 172 E CB 0.048 29.770 29.700 0.036 0.000 0.756 172 E HN 0.248 nan 8.360 nan 0.000 0.491 173 D N -0.195 120.249 120.400 0.074 0.000 2.355 173 D HA 0.030 4.679 4.640 0.015 0.000 0.218 173 D C 1.540 177.850 176.300 0.016 0.000 1.004 173 D CA 0.246 54.291 54.000 0.075 0.000 0.880 173 D CB 0.043 40.942 40.800 0.165 0.000 0.911 173 D HN 0.226 nan 8.370 nan 0.000 0.528 174 I N 1.376 121.960 120.570 0.024 0.000 2.142 174 I HA -0.203 3.976 4.170 0.015 0.000 0.240 174 I C -0.577 175.538 176.117 -0.003 0.000 1.078 174 I CA 1.187 62.489 61.300 0.005 0.000 1.343 174 I CB -1.231 36.777 38.000 0.013 0.000 1.046 174 I HN -0.002 nan 8.210 nan 0.000 0.405 175 P HA -0.208 nan 4.420 nan 0.000 0.215 175 P C 1.466 178.804 177.300 0.062 0.000 1.153 175 P CA 1.667 64.787 63.100 0.034 0.000 0.853 175 P CB -0.087 31.632 31.700 0.031 0.000 0.788 176 H N -0.903 118.140 119.070 -0.046 0.000 2.357 176 H HA -0.056 4.509 4.556 0.015 0.000 0.301 176 H C 1.774 177.058 175.328 -0.073 0.000 1.082 176 H CA 1.151 57.168 56.048 -0.051 0.000 1.342 176 H CB -0.914 28.794 29.762 -0.090 0.000 1.389 176 H HN -0.129 nan 8.280 nan 0.000 0.511 177 L N 0.602 121.668 121.223 -0.261 0.000 2.056 177 L HA -0.051 4.298 4.340 0.015 0.000 0.207 177 L C 2.246 178.970 176.870 -0.243 0.000 1.078 177 L CA 1.798 56.420 54.840 -0.363 0.000 0.749 177 L CB -0.716 41.145 42.059 -0.329 0.000 0.901 177 L HN 0.160 nan 8.230 nan 0.000 0.433 178 K N -1.388 118.929 120.400 -0.137 0.000 2.097 178 K HA -0.273 4.056 4.320 0.015 0.000 0.206 178 K C 2.181 178.725 176.600 -0.094 0.000 1.049 178 K CA 1.753 57.981 56.287 -0.099 0.000 0.933 178 K CB -0.793 31.681 32.500 -0.043 0.000 0.717 178 K HN 0.403 nan 8.250 nan 0.000 0.442 179 Y N 0.732 120.930 120.300 -0.171 0.000 2.145 179 Y HA -0.162 4.396 4.550 0.014 0.000 0.286 179 Y C 1.624 177.408 175.900 -0.193 0.000 1.145 179 Y CA 1.869 59.877 58.100 -0.153 0.000 1.148 179 Y CB -0.141 38.245 38.460 -0.123 0.000 0.981 179 Y HN 0.014 nan 8.280 nan 0.000 0.507 180 L N -0.622 120.435 121.223 -0.276 0.000 2.017 180 L HA -0.233 4.116 4.340 0.015 0.000 0.208 180 L C 2.618 179.299 176.870 -0.315 0.000 1.073 180 L CA 2.035 56.678 54.840 -0.329 0.000 0.745 180 L CB -1.266 40.585 42.059 -0.346 0.000 0.894 180 L HN 0.373 nan 8.230 nan 0.000 0.432 181 T N -4.006 110.389 114.554 -0.265 0.000 2.821 181 T HA -0.174 4.185 4.350 0.015 0.000 0.267 181 T C 1.503 176.092 174.700 -0.185 0.000 1.046 181 T CA 1.265 63.242 62.100 -0.205 0.000 1.139 181 T CB -0.388 68.364 68.868 -0.193 0.000 0.871 181 T HN 0.169 nan 8.240 nan 0.000 0.454 182 D N 1.264 121.528 120.400 -0.226 0.000 2.149 182 D HA -0.088 4.561 4.640 0.015 0.000 0.198 182 D C 2.401 178.548 176.300 -0.254 0.000 0.990 182 D CA 0.981 54.849 54.000 -0.220 0.000 0.839 182 D CB -0.248 40.407 40.800 -0.241 0.000 0.948 182 D HN 0.361 nan 8.370 nan 0.000 0.460 183 Q N -0.513 119.065 119.800 -0.371 0.000 2.230 183 Q HA 0.064 4.413 4.340 0.015 0.000 0.202 183 Q C 2.186 178.103 176.000 -0.139 0.000 0.963 183 Q CA 0.462 56.082 55.803 -0.305 0.000 0.866 183 Q CB -0.248 28.261 28.738 -0.383 0.000 0.931 183 Q HN 0.434 nan 8.270 nan 0.000 0.452 184 M N -0.124 119.403 119.600 -0.120 0.000 2.319 184 M HA -0.094 4.395 4.480 0.015 0.000 0.265 184 M C 1.722 178.125 176.300 0.171 0.000 1.068 184 M CA 1.793 57.128 55.300 0.059 0.000 1.118 184 M CB -0.005 32.589 32.600 -0.009 0.000 1.395 184 M HN 0.263 nan 8.290 nan 0.000 0.435 185 T N -3.341 111.238 114.554 0.042 0.000 2.978 185 T HA 0.220 4.579 4.350 0.015 0.000 0.248 185 T C 1.012 175.707 174.700 -0.007 0.000 1.018 185 T CA -0.238 61.878 62.100 0.026 0.000 1.026 185 T CB 0.270 69.146 68.868 0.015 0.000 1.032 185 T HN 0.232 nan 8.240 nan 0.000 0.485 186 R N 2.103 122.581 120.500 -0.037 0.000 2.638 186 R HA 0.308 4.657 4.340 0.015 0.000 0.261 186 R C -2.950 173.311 176.300 -0.065 0.000 1.515 186 R CA -1.450 54.625 56.100 -0.042 0.000 1.623 186 R CB 1.182 31.457 30.300 -0.040 0.000 1.347 186 R HN 0.339 nan 8.270 nan 0.000 0.705 187 P HA -0.032 nan 4.420 nan 0.000 0.265 187 P C -0.254 177.020 177.300 -0.044 0.000 1.193 187 P CA 0.263 63.323 63.100 -0.067 0.000 0.765 187 P CB 0.846 32.527 31.700 -0.032 0.000 0.823 188 D N 1.203 121.579 120.400 -0.040 0.000 2.349 188 D HA 0.107 4.756 4.640 0.015 0.000 0.215 188 D C 1.381 177.693 176.300 0.021 0.000 1.016 188 D CA 0.560 54.564 54.000 0.007 0.000 0.870 188 D CB -0.263 40.565 40.800 0.048 0.000 0.917 188 D HN 0.601 nan 8.370 nan 0.000 0.524 189 G N -0.619 108.189 108.800 0.014 0.000 2.218 189 G HA2 -0.307 3.662 3.960 0.015 0.000 0.216 189 G HA3 -0.307 3.662 3.960 0.015 0.000 0.216 189 G C 1.346 176.267 174.900 0.036 0.000 0.994 189 G CA 0.279 45.391 45.100 0.021 0.000 0.637 189 G HN 0.272 nan 8.290 nan 0.000 0.505 190 S N 0.020 115.759 115.700 0.066 0.000 2.423 190 S HA 0.299 4.778 4.470 0.015 0.000 0.231 190 S C 0.979 175.623 174.600 0.074 0.000 1.014 190 S CA 1.218 59.473 58.200 0.091 0.000 0.965 190 S CB -0.069 63.239 63.200 0.180 0.000 0.785 190 S HN 0.591 nan 8.310 nan 0.000 0.495 191 M N 1.174 120.803 119.600 0.049 0.000 2.386 191 M HA 0.260 4.749 4.480 0.015 0.000 0.293 191 M C -0.219 176.080 176.300 -0.001 0.000 1.120 191 M CA -0.551 54.761 55.300 0.020 0.000 0.909 191 M CB 2.279 34.882 32.600 0.005 0.000 1.661 191 M HN 0.033 nan 8.290 nan 0.000 0.452 192 T N -1.310 113.248 114.554 0.005 0.000 2.766 192 T HA 0.211 4.570 4.350 0.015 0.000 0.295 192 T C 0.794 175.507 174.700 0.022 0.000 1.024 192 T CA -0.356 61.761 62.100 0.029 0.000 1.018 192 T CB 0.805 69.697 68.868 0.040 0.000 1.002 192 T HN 0.588 nan 8.240 nan 0.000 0.532 193 F N 1.506 121.419 119.950 -0.061 0.000 2.091 193 F HA -0.037 4.498 4.527 0.014 0.000 0.299 193 F C 2.574 178.316 175.800 -0.096 0.000 1.103 193 F CA 1.996 59.949 58.000 -0.079 0.000 1.228 193 F CB -0.958 38.002 39.000 -0.067 0.000 0.984 193 F HN 0.745 nan 8.300 nan 0.000 0.477 194 A N -0.040 122.816 122.820 0.060 0.000 1.902 194 A HA -0.218 4.111 4.320 0.015 0.000 0.217 194 A C 2.110 179.610 177.584 -0.140 0.000 1.181 194 A CA 1.930 53.947 52.037 -0.033 0.000 0.623 194 A CB -0.922 18.109 19.000 0.051 0.000 0.818 194 A HN 0.571 nan 8.150 nan 0.000 0.443 195 E N -0.374 119.770 120.200 -0.094 0.000 2.077 195 E HA -0.100 4.259 4.350 0.015 0.000 0.193 195 E C 2.324 178.836 176.600 -0.148 0.000 0.989 195 E CA 0.947 57.297 56.400 -0.085 0.000 0.800 195 E CB -0.275 29.406 29.700 -0.033 0.000 0.746 195 E HN 0.626 nan 8.360 nan 0.000 0.452 196 A N 1.624 124.307 122.820 -0.228 0.000 1.898 196 A HA -0.220 4.109 4.320 0.015 0.000 0.216 196 A C 2.058 179.405 177.584 -0.395 0.000 1.181 196 A CA 1.508 53.373 52.037 -0.287 0.000 0.620 196 A CB -0.353 18.445 19.000 -0.338 0.000 0.819 196 A HN 0.049 nan 8.150 nan 0.000 0.442 197 K N -0.568 119.476 120.400 -0.594 0.000 2.032 197 K HA -0.190 4.139 4.320 0.015 0.000 0.209 197 K C 1.873 178.073 176.600 -0.668 0.000 1.048 197 K CA 1.587 57.429 56.287 -0.742 0.000 0.927 197 K CB -0.134 31.836 32.500 -0.883 0.000 0.712 197 K HN 0.360 nan 8.250 nan 0.000 0.441 198 E N 0.204 120.185 120.200 -0.366 0.000 2.110 198 E HA -0.156 4.203 4.350 0.015 0.000 0.193 198 E C 1.875 178.445 176.600 -0.049 0.000 0.988 198 E CA 1.149 57.465 56.400 -0.139 0.000 0.804 198 E CB -0.202 29.477 29.700 -0.035 0.000 0.745 198 E HN 0.425 nan 8.360 nan 0.000 0.458 199 A N 1.115 123.893 122.820 -0.070 0.000 1.930 199 A HA -0.135 4.194 4.320 0.015 0.000 0.217 199 A C 2.222 179.838 177.584 0.052 0.000 1.175 199 A CA 1.053 53.106 52.037 0.027 0.000 0.627 199 A CB -0.501 18.521 19.000 0.037 0.000 0.815 199 A HN 0.245 nan 8.150 nan 0.000 0.443 200 L N -1.227 119.948 121.223 -0.079 0.000 2.042 200 L HA -0.160 4.189 4.340 0.015 0.000 0.210 200 L C 2.251 179.248 176.870 0.211 0.000 1.076 200 L CA 1.976 56.810 54.840 -0.010 0.000 0.749 200 L CB -0.890 41.072 42.059 -0.161 0.000 0.893 200 L HN 0.460 nan 8.230 nan 0.000 0.432 201 Y N 0.075 120.426 120.300 0.085 0.000 2.242 201 Y HA -0.173 4.386 4.550 0.015 0.000 0.291 201 Y C 2.508 178.460 175.900 0.086 0.000 1.137 201 Y CA 0.911 59.059 58.100 0.080 0.000 1.181 201 Y CB -1.226 37.260 38.460 0.043 0.000 0.989 201 Y HN 0.292 nan 8.280 nan 0.000 0.527 202 D N -1.164 119.383 120.400 0.244 0.000 2.149 202 D HA -0.227 4.422 4.640 0.015 0.000 0.198 202 D C 2.027 178.445 176.300 0.196 0.000 0.990 202 D CA 1.321 55.428 54.000 0.178 0.000 0.839 202 D CB -0.634 40.257 40.800 0.151 0.000 0.948 202 D HN 0.430 nan 8.370 nan 0.000 0.460 203 Y N 0.917 121.291 120.300 0.124 0.000 2.184 203 Y HA -0.027 4.533 4.550 0.016 0.000 0.290 203 Y C 2.122 178.089 175.900 0.111 0.000 1.129 203 Y CA 1.138 59.310 58.100 0.120 0.000 1.144 203 Y CB -0.301 38.243 38.460 0.140 0.000 0.995 203 Y HN -0.117 nan 8.280 nan 0.000 0.513 204 L N -0.430 120.864 121.223 0.118 0.000 2.156 204 L HA -0.158 4.191 4.340 0.015 0.000 0.208 204 L C 2.357 179.214 176.870 -0.023 0.000 1.095 204 L CA 0.971 55.825 54.840 0.022 0.000 0.770 204 L CB -0.455 41.720 42.059 0.193 0.000 0.914 204 L HN 0.273 nan 8.230 nan 0.000 0.439 205 I N 0.104 120.687 120.570 0.022 0.000 2.127 205 I HA -0.228 3.951 4.170 0.015 0.000 0.241 205 I C -0.323 175.776 176.117 -0.030 0.000 1.075 205 I CA 1.626 62.926 61.300 -0.001 0.000 1.334 205 I CB -1.300 36.711 38.000 0.019 0.000 1.040 205 I HN 0.201 nan 8.210 nan 0.000 0.405 206 P HA -0.149 nan 4.420 nan 0.000 0.215 206 P C 1.827 179.083 177.300 -0.074 0.000 1.153 206 P CA 1.619 64.687 63.100 -0.054 0.000 0.853 206 P CB -0.037 31.626 31.700 -0.061 0.000 0.788 207 I N -1.453 119.044 120.570 -0.121 0.000 2.252 207 I HA -0.209 3.971 4.170 0.015 0.000 0.245 207 I C 2.291 178.367 176.117 -0.068 0.000 1.102 207 I CA 1.333 62.561 61.300 -0.119 0.000 1.385 207 I CB -0.595 37.286 38.000 -0.197 0.000 1.064 207 I HN -0.141 nan 8.210 nan 0.000 0.414 208 I N 0.722 121.261 120.570 -0.052 0.000 2.179 208 I HA -0.281 3.898 4.170 0.015 0.000 0.242 208 I C 2.450 178.552 176.117 -0.025 0.000 1.088 208 I CA 1.618 62.902 61.300 -0.027 0.000 1.357 208 I CB -0.319 37.672 38.000 -0.015 0.000 1.051 208 I HN 0.211 nan 8.210 nan 0.000 0.409 209 E N 0.006 120.190 120.200 -0.027 0.000 2.106 209 E HA -0.242 4.117 4.350 0.015 0.000 0.192 209 E C 2.198 178.785 176.600 -0.023 0.000 0.984 209 E CA 0.697 57.084 56.400 -0.021 0.000 0.806 209 E CB -0.076 29.613 29.700 -0.019 0.000 0.750 209 E HN 0.355 nan 8.360 nan 0.000 0.458 210 Q N 0.905 120.688 119.800 -0.029 0.000 2.061 210 Q HA -0.169 4.180 4.340 0.015 0.000 0.204 210 Q C 1.898 177.883 176.000 -0.025 0.000 0.984 210 Q CA 1.592 57.378 55.803 -0.028 0.000 0.846 210 Q CB 0.023 28.740 28.738 -0.036 0.000 0.902 210 Q HN 0.220 nan 8.270 nan 0.000 0.421 211 R N -0.388 120.095 120.500 -0.028 0.000 2.275 211 R HA -0.008 4.341 4.340 0.015 0.000 0.199 211 R C 2.214 178.503 176.300 -0.019 0.000 0.989 211 R CA 0.499 56.585 56.100 -0.025 0.000 1.016 211 R CB -0.023 30.260 30.300 -0.028 0.000 0.918 211 R HN 0.058 nan 8.270 nan 0.000 0.473 212 R N 1.513 122.003 120.500 -0.017 0.000 2.073 212 R HA -0.153 4.197 4.340 0.015 0.000 0.234 212 R C 1.772 178.064 176.300 -0.013 0.000 1.134 212 R CA 1.838 57.930 56.100 -0.013 0.000 0.952 212 R CB 0.002 30.295 30.300 -0.011 0.000 0.850 212 R HN 0.213 nan 8.270 nan 0.000 0.433 213 Q N -0.778 119.014 119.800 -0.014 0.000 2.163 213 Q HA 0.042 4.391 4.340 0.015 0.000 0.198 213 Q C 0.346 176.338 176.000 -0.014 0.000 0.954 213 Q CA 0.889 56.685 55.803 -0.013 0.000 0.851 213 Q CB 0.354 29.084 28.738 -0.012 0.000 0.928 213 Q HN 0.011 nan 8.270 nan 0.000 0.459 214 K N 1.713 122.104 120.400 -0.015 0.000 2.624 214 K HA 0.253 4.582 4.320 0.015 0.000 0.200 214 K C -2.676 173.913 176.600 -0.018 0.000 1.036 214 K CA -2.019 54.259 56.287 -0.016 0.000 1.029 214 K CB 1.144 33.635 32.500 -0.016 0.000 1.317 214 K HN -0.047 nan 8.250 nan 0.000 0.555 215 P HA 0.188 nan 4.420 nan 0.000 0.278 215 P C -0.150 177.137 177.300 -0.021 0.000 1.238 215 P CA -0.183 62.905 63.100 -0.020 0.000 0.794 215 P CB 1.769 33.459 31.700 -0.018 0.000 0.955 216 G N 0.527 109.312 108.800 -0.025 0.000 2.782 216 G HA2 0.437 4.406 3.960 0.015 0.000 0.201 216 G HA3 0.437 4.406 3.960 0.015 0.000 0.201 216 G C 0.397 175.280 174.900 -0.027 0.000 1.374 216 G CA -0.128 44.957 45.100 -0.026 0.000 1.039 216 G HN 0.498 nan 8.290 nan 0.000 0.576 217 T N -1.370 113.165 114.554 -0.031 0.000 3.129 217 T HA 0.202 4.561 4.350 0.015 0.000 0.267 217 T C 0.357 175.032 174.700 -0.042 0.000 1.018 217 T CA 0.230 62.311 62.100 -0.032 0.000 0.903 217 T CB -0.260 68.591 68.868 -0.029 0.000 1.067 217 T HN 0.571 nan 8.240 nan 0.000 0.549 218 D N 1.104 121.473 120.400 -0.051 0.000 2.371 218 D HA 0.297 4.946 4.640 0.015 0.000 0.242 218 D C 1.465 177.723 176.300 -0.071 0.000 1.218 218 D CA -0.091 53.865 54.000 -0.072 0.000 0.945 218 D CB 1.327 42.077 40.800 -0.083 0.000 1.137 218 D HN 0.106 nan 8.370 nan 0.000 0.464 219 A N 1.166 123.925 122.820 -0.101 0.000 1.908 219 A HA -0.150 4.179 4.320 0.015 0.000 0.218 219 A C 2.385 179.940 177.584 -0.048 0.000 1.181 219 A CA 1.148 53.137 52.037 -0.081 0.000 0.627 219 A CB -0.740 18.184 19.000 -0.125 0.000 0.818 219 A HN 0.665 nan 8.150 nan 0.000 0.445 220 I N -0.582 119.952 120.570 -0.059 0.000 2.252 220 I HA -0.188 3.991 4.170 0.015 0.000 0.245 220 I C 2.654 178.761 176.117 -0.017 0.000 1.102 220 I CA 1.242 62.530 61.300 -0.020 0.000 1.385 220 I CB -0.296 37.694 38.000 -0.018 0.000 1.064 220 I HN 0.214 nan 8.210 nan 0.000 0.414 221 S N 0.881 116.563 115.700 -0.029 0.000 2.370 221 S HA -0.132 4.348 4.470 0.015 0.000 0.226 221 S C 1.991 176.582 174.600 -0.016 0.000 1.033 221 S CA 1.173 59.359 58.200 -0.023 0.000 1.011 221 S CB -0.153 63.030 63.200 -0.029 0.000 0.852 221 S HN 0.258 nan 8.310 nan 0.000 0.457 222 I N 1.216 121.776 120.570 -0.017 0.000 2.252 222 I HA -0.070 4.110 4.170 0.015 0.000 0.245 222 I C 2.328 178.446 176.117 0.003 0.000 1.102 222 I CA 0.861 62.155 61.300 -0.010 0.000 1.385 222 I CB -1.640 36.352 38.000 -0.014 0.000 1.064 222 I HN 0.136 nan 8.210 nan 0.000 0.414 223 V N 1.560 121.482 119.914 0.013 0.000 2.287 223 V HA -0.268 3.861 4.120 0.015 0.000 0.248 223 V C 2.802 178.914 176.094 0.031 0.000 1.053 223 V CA 1.949 64.269 62.300 0.035 0.000 1.027 223 V CB -1.229 30.625 31.823 0.051 0.000 0.646 223 V HN 0.468 nan 8.190 nan 0.000 0.447 224 A N 0.034 122.864 122.820 0.017 0.000 2.070 224 A HA -0.196 4.133 4.320 0.015 0.000 0.220 224 A C 1.790 179.378 177.584 0.006 0.000 1.159 224 A CA 2.058 54.102 52.037 0.011 0.000 0.656 224 A CB -0.674 18.326 19.000 -0.000 0.000 0.800 224 A HN 0.696 nan 8.150 nan 0.000 0.453 225 N N -0.591 118.109 118.700 0.001 0.000 2.230 225 N HA 0.270 5.019 4.740 0.015 0.000 0.202 225 N C 0.809 176.314 175.510 -0.008 0.000 1.119 225 N CA 0.325 53.372 53.050 -0.005 0.000 0.851 225 N CB 0.460 38.941 38.487 -0.010 0.000 0.990 225 N HN 0.426 nan 8.380 nan 0.000 0.497 226 G N -0.121 108.678 108.800 -0.001 0.000 2.667 226 G HA2 0.170 4.140 3.960 0.015 0.000 0.250 226 G HA3 0.170 4.140 3.960 0.015 0.000 0.250 226 G C -0.289 174.594 174.900 -0.028 0.000 1.212 226 G CA -0.256 44.836 45.100 -0.013 0.000 0.874 226 G HN 0.028 nan 8.290 nan 0.000 0.561 227 Q N -1.042 118.724 119.800 -0.057 0.000 2.365 227 Q HA 0.555 4.904 4.340 0.015 0.000 0.269 227 Q C -1.142 174.773 176.000 -0.141 0.000 1.061 227 Q CA -0.675 55.083 55.803 -0.075 0.000 0.816 227 Q CB 2.688 31.387 28.738 -0.065 0.000 1.325 227 Q HN 0.270 nan 8.270 nan 0.000 0.446 228 V N 2.675 122.501 119.914 -0.147 0.000 2.623 228 V HA 0.246 4.376 4.120 0.015 0.000 0.304 228 V C -0.144 175.864 176.094 -0.143 0.000 1.054 228 V CA -0.897 61.260 62.300 -0.237 0.000 0.882 228 V CB 1.730 33.363 31.823 -0.317 0.000 1.002 228 V HN 0.825 nan 8.190 nan 0.000 0.424 229 N N 3.581 122.197 118.700 -0.140 0.000 2.721 229 N HA -0.219 4.530 4.740 0.015 0.000 0.249 229 N C 1.208 176.683 175.510 -0.058 0.000 1.072 229 N CA 1.775 54.775 53.050 -0.082 0.000 0.710 229 N CB -1.033 37.420 38.487 -0.056 0.000 0.993 229 N HN 1.660 nan 8.380 nan 0.000 0.547 230 G N -1.570 107.192 108.800 -0.063 0.000 2.179 230 G HA2 -0.387 3.582 3.960 0.015 0.000 0.260 230 G HA3 -0.387 3.582 3.960 0.015 0.000 0.260 230 G C 0.148 175.026 174.900 -0.038 0.000 0.977 230 G CA 1.123 46.195 45.100 -0.046 0.000 0.641 230 G HN 0.882 nan 8.290 nan 0.000 0.533 231 R N -0.769 119.707 120.500 -0.041 0.000 2.912 231 R HA 0.811 5.160 4.340 0.015 0.000 0.262 231 R C -3.252 173.030 176.300 -0.030 0.000 1.057 231 R CA -2.667 53.416 56.100 -0.028 0.000 0.981 231 R CB -0.199 30.091 30.300 -0.017 0.000 1.201 231 R HN 0.062 nan 8.270 nan 0.000 0.484 232 P HA 0.071 nan 4.420 nan 0.000 0.268 232 P C -0.206 177.093 177.300 -0.003 0.000 1.205 232 P CA -0.268 62.824 63.100 -0.013 0.000 0.771 232 P CB 0.447 32.143 31.700 -0.007 0.000 0.858 233 I N 2.316 122.889 120.570 0.004 0.000 2.815 233 I HA -0.008 4.171 4.170 0.015 0.000 0.291 233 I C 0.727 176.870 176.117 0.043 0.000 1.209 233 I CA 0.340 61.666 61.300 0.043 0.000 1.431 233 I CB 0.539 38.580 38.000 0.069 0.000 1.351 233 I HN 0.415 nan 8.210 nan 0.000 0.585 234 T N 2.357 116.947 114.554 0.060 0.000 2.849 234 T HA 0.107 4.466 4.350 0.015 0.000 0.284 234 T C 1.101 175.812 174.700 0.017 0.000 1.004 234 T CA -0.068 62.051 62.100 0.032 0.000 1.021 234 T CB 1.637 70.524 68.868 0.032 0.000 1.013 234 T HN 0.727 nan 8.240 nan 0.000 0.527 235 S N -0.065 115.632 115.700 -0.005 0.000 2.370 235 S HA -0.209 4.270 4.470 0.015 0.000 0.226 235 S C 1.690 176.252 174.600 -0.063 0.000 1.033 235 S CA 1.895 60.079 58.200 -0.026 0.000 1.011 235 S CB -0.939 62.244 63.200 -0.028 0.000 0.852 235 S HN 0.867 nan 8.310 nan 0.000 0.457 236 D N 0.241 120.601 120.400 -0.066 0.000 2.117 236 D HA -0.155 4.494 4.640 0.015 0.000 0.197 236 D C 1.810 178.042 176.300 -0.114 0.000 0.987 236 D CA 1.374 55.304 54.000 -0.118 0.000 0.829 236 D CB -0.197 40.557 40.800 -0.077 0.000 0.961 236 D HN 0.635 nan 8.370 nan 0.000 0.460 237 E N 0.217 120.399 120.200 -0.030 0.000 2.077 237 E HA -0.121 4.238 4.350 0.015 0.000 0.193 237 E C 2.171 178.773 176.600 0.003 0.000 0.989 237 E CA 0.967 57.367 56.400 0.002 0.000 0.800 237 E CB -0.078 29.723 29.700 0.169 0.000 0.746 237 E HN 0.314 nan 8.360 nan 0.000 0.452 238 A N 2.255 125.086 122.820 0.019 0.000 1.898 238 A HA -0.228 4.101 4.320 0.015 0.000 0.216 238 A C 2.092 179.675 177.584 -0.003 0.000 1.181 238 A CA 1.789 53.843 52.037 0.029 0.000 0.620 238 A CB -0.459 18.557 19.000 0.027 0.000 0.819 238 A HN 0.231 nan 8.150 nan 0.000 0.442 239 K N -0.406 119.948 120.400 -0.077 0.000 2.097 239 K HA -0.126 4.204 4.320 0.015 0.000 0.205 239 K C 1.973 178.541 176.600 -0.052 0.000 1.050 239 K CA 1.441 57.661 56.287 -0.111 0.000 0.938 239 K CB -0.310 31.991 32.500 -0.333 0.000 0.718 239 K HN 0.343 nan 8.250 nan 0.000 0.442 240 R N 0.198 120.628 120.500 -0.116 0.000 2.115 240 R HA 0.036 4.385 4.340 0.015 0.000 0.230 240 R C 2.436 178.808 176.300 0.121 0.000 1.111 240 R CA 1.638 57.793 56.100 0.092 0.000 0.976 240 R CB -0.263 30.032 30.300 -0.008 0.000 0.870 240 R HN 0.288 nan 8.270 nan 0.000 0.445 241 M N -0.287 119.328 119.600 0.024 0.000 2.123 241 M HA -0.172 4.317 4.480 0.015 0.000 0.263 241 M C 1.986 178.307 176.300 0.034 0.000 1.069 241 M CA 1.505 56.820 55.300 0.024 0.000 1.133 241 M CB 0.020 32.652 32.600 0.053 0.000 1.356 241 M HN 0.252 nan 8.290 nan 0.000 0.415 242 C N 0.199 119.540 119.300 0.069 0.000 2.425 242 C HA -0.078 4.391 4.460 0.015 0.000 0.277 242 C C 2.737 177.745 174.990 0.030 0.000 1.280 242 C CA 1.018 60.106 59.018 0.117 0.000 1.744 242 C CB -1.894 25.941 27.740 0.159 0.000 1.989 242 C HN 0.804 nan 8.230 nan 0.000 0.491 243 G N 0.171 108.966 108.800 -0.008 0.000 2.446 243 G HA2 -0.218 3.751 3.960 0.015 0.000 0.217 243 G HA3 -0.218 3.751 3.960 0.015 0.000 0.217 243 G C 1.502 175.899 174.900 -0.839 0.000 1.168 243 G CA 0.930 45.857 45.100 -0.288 0.000 0.771 243 G HN 0.451 nan 8.290 nan 0.000 0.551 244 L N 0.374 121.179 121.223 -0.696 0.000 2.093 244 L HA 0.195 4.544 4.340 0.015 0.000 0.208 244 L C 2.701 179.412 176.870 -0.264 0.000 1.085 244 L CA 1.124 55.634 54.840 -0.551 0.000 0.755 244 L CB -0.377 41.578 42.059 -0.175 0.000 0.904 244 L HN 0.198 nan 8.230 nan 0.000 0.435 245 L N -1.350 119.800 121.223 -0.121 0.000 2.131 245 L HA -0.212 4.137 4.340 0.015 0.000 0.210 245 L C 2.374 179.206 176.870 -0.064 0.000 1.092 245 L CA 0.866 55.721 54.840 0.025 0.000 0.759 245 L CB -0.597 41.576 42.059 0.191 0.000 0.903 245 L HN 0.368 nan 8.230 nan 0.000 0.435 246 L N -0.595 120.377 121.223 -0.419 0.000 2.007 246 L HA -0.100 4.250 4.340 0.015 0.000 0.205 246 L C 2.314 178.866 176.870 -0.530 0.000 1.073 246 L CA 1.733 55.973 54.840 -1.001 0.000 0.744 246 L CB -0.463 40.898 42.059 -1.164 0.000 0.898 246 L HN -0.084 nan 8.230 nan 0.000 0.435 247 V N 0.450 120.102 119.914 -0.437 0.000 2.515 247 V HA -0.097 4.032 4.120 0.015 0.000 0.250 247 V C 2.643 178.661 176.094 -0.127 0.000 1.058 247 V CA 1.463 63.605 62.300 -0.263 0.000 1.064 247 V CB -1.769 29.915 31.823 -0.231 0.000 0.675 247 V HN 0.629 nan 8.190 nan 0.000 0.461 248 G N 0.349 109.082 108.800 -0.112 0.000 2.448 248 G HA2 -0.096 3.873 3.960 0.015 0.000 0.219 248 G HA3 -0.096 3.873 3.960 0.015 0.000 0.219 248 G C 1.358 176.268 174.900 0.016 0.000 1.127 248 G CA 0.870 45.967 45.100 -0.006 0.000 0.766 248 G HN 0.628 nan 8.290 nan 0.000 0.552 249 G N -0.438 108.356 108.800 -0.011 0.000 3.233 249 G HA2 0.394 4.363 3.960 0.015 0.000 0.234 249 G HA3 0.394 4.363 3.960 0.015 0.000 0.234 249 G C 1.262 176.174 174.900 0.019 0.000 1.137 249 G CA -0.199 44.916 45.100 0.026 0.000 0.763 249 G HN 0.362 nan 8.290 nan 0.000 0.549 250 L N -0.401 120.814 121.223 -0.012 0.000 2.228 250 L HA 0.192 4.541 4.340 0.015 0.000 0.196 250 L C 2.077 178.962 176.870 0.025 0.000 1.162 250 L CA 0.415 55.248 54.840 -0.012 0.000 0.801 250 L CB -0.414 41.607 42.059 -0.063 0.000 0.983 250 L HN -0.086 nan 8.230 nan 0.000 0.471 251 D N 0.243 120.655 120.400 0.020 0.000 2.144 251 D HA -0.155 4.494 4.640 0.015 0.000 0.199 251 D C 2.185 178.528 176.300 0.072 0.000 0.984 251 D CA 1.922 55.944 54.000 0.035 0.000 0.834 251 D CB -0.342 40.474 40.800 0.028 0.000 0.955 251 D HN 0.433 nan 8.370 nan 0.000 0.465 252 T N -1.006 113.599 114.554 0.085 0.000 2.652 252 T HA -0.150 4.210 4.350 0.015 0.000 0.267 252 T C 2.215 177.025 174.700 0.183 0.000 1.039 252 T CA 1.405 63.578 62.100 0.121 0.000 1.153 252 T CB -0.866 68.065 68.868 0.105 0.000 0.863 252 T HN 0.005 nan 8.240 nan 0.000 0.428 253 V N 1.283 121.303 119.914 0.177 0.000 2.358 253 V HA -0.100 4.029 4.120 0.015 0.000 0.246 253 V C 2.970 179.214 176.094 0.251 0.000 1.047 253 V CA 1.172 63.623 62.300 0.252 0.000 1.035 253 V CB -0.730 31.228 31.823 0.226 0.000 0.658 253 V HN 0.378 nan 8.190 nan 0.000 0.452 254 V N 0.805 120.813 119.914 0.158 0.000 2.255 254 V HA -0.279 3.850 4.120 0.015 0.000 0.247 254 V C 2.351 178.490 176.094 0.074 0.000 1.051 254 V CA 2.353 64.716 62.300 0.106 0.000 1.018 254 V CB -0.777 31.068 31.823 0.038 0.000 0.641 254 V HN 0.577 nan 8.190 nan 0.000 0.445 255 N N -0.738 117.991 118.700 0.048 0.000 2.216 255 N HA -0.114 4.635 4.740 0.015 0.000 0.183 255 N C 1.719 177.195 175.510 -0.057 0.000 1.017 255 N CA 1.409 54.402 53.050 -0.094 0.000 0.861 255 N CB -0.365 38.094 38.487 -0.047 0.000 0.986 255 N HN 0.523 nan 8.380 nan 0.000 0.428 256 F N 2.075 122.082 119.950 0.094 0.000 2.102 256 F HA -0.024 4.521 4.527 0.029 0.000 0.298 256 F C 2.138 178.012 175.800 0.124 0.000 1.105 256 F CA 0.933 59.048 58.000 0.192 0.000 1.239 256 F CB -0.382 38.701 39.000 0.138 0.000 0.991 256 F HN -0.090 nan 8.300 nan 0.000 0.474 257 L N -0.522 120.740 121.223 0.065 0.000 2.042 257 L HA -0.286 4.063 4.340 0.015 0.000 0.210 257 L C 2.537 179.322 176.870 -0.142 0.000 1.076 257 L CA 1.645 56.502 54.840 0.028 0.000 0.749 257 L CB -1.010 41.265 42.059 0.360 0.000 0.893 257 L HN 0.114 nan 8.230 nan 0.000 0.432 258 S N -0.430 115.234 115.700 -0.060 0.000 2.356 258 S HA -0.137 4.342 4.470 0.015 0.000 0.223 258 S C 1.768 176.119 174.600 -0.415 0.000 1.032 258 S CA 1.248 59.337 58.200 -0.185 0.000 1.005 258 S CB -0.397 62.703 63.200 -0.168 0.000 0.867 258 S HN 0.206 nan 8.310 nan 0.000 0.449 259 F N 2.259 121.953 119.950 -0.427 0.000 2.126 259 F HA -0.123 4.416 4.527 0.021 0.000 0.299 259 F C 2.797 178.049 175.800 -0.914 0.000 1.096 259 F CA 0.976 58.580 58.000 -0.661 0.000 1.255 259 F CB -1.051 37.552 39.000 -0.661 0.000 0.997 259 F HN 0.105 nan 8.300 nan 0.000 0.479 260 S N -0.471 114.819 115.700 -0.683 0.000 2.368 260 S HA -0.164 4.316 4.470 0.015 0.000 0.224 260 S C 2.110 176.484 174.600 -0.377 0.000 1.029 260 S CA 1.149 59.013 58.200 -0.559 0.000 0.988 260 S CB -0.221 62.655 63.200 -0.539 0.000 0.838 260 S HN 0.190 nan 8.310 nan 0.000 0.462 261 M N 1.247 120.522 119.600 -0.542 0.000 2.200 261 M HA -0.011 4.479 4.480 0.015 0.000 0.265 261 M C 2.201 178.299 176.300 -0.336 0.000 1.066 261 M CA 1.131 56.059 55.300 -0.620 0.000 1.127 261 M CB -1.242 30.525 32.600 -1.387 0.000 1.379 261 M HN 0.438 nan 8.290 nan 0.000 0.420 262 E N 0.019 120.037 120.200 -0.304 0.000 2.058 262 E HA -0.251 4.108 4.350 0.015 0.000 0.194 262 E C 2.005 178.548 176.600 -0.094 0.000 0.997 262 E CA 1.409 57.723 56.400 -0.143 0.000 0.801 262 E CB -0.235 29.419 29.700 -0.076 0.000 0.746 262 E HN 0.354 nan 8.360 nan 0.000 0.450 263 F N 1.437 121.212 119.950 -0.292 0.000 2.102 263 F HA -0.172 4.363 4.527 0.012 0.000 0.298 263 F C 2.017 177.758 175.800 -0.099 0.000 1.105 263 F CA 1.493 59.382 58.000 -0.185 0.000 1.239 263 F CB -0.320 38.537 39.000 -0.238 0.000 0.991 263 F HN 0.007 nan 8.300 nan 0.000 0.474 264 L N -0.026 121.099 121.223 -0.163 0.000 2.083 264 L HA -0.209 4.140 4.340 0.015 0.000 0.209 264 L C 2.779 179.429 176.870 -0.367 0.000 1.083 264 L CA 1.120 55.834 54.840 -0.210 0.000 0.752 264 L CB -1.243 40.843 42.059 0.045 0.000 0.899 264 L HN 0.292 nan 8.230 nan 0.000 0.433 265 A N 0.131 122.824 122.820 -0.211 0.000 1.933 265 A HA -0.190 4.139 4.320 0.015 0.000 0.218 265 A C 2.244 179.673 177.584 -0.257 0.000 1.175 265 A CA 1.539 53.424 52.037 -0.254 0.000 0.628 265 A CB -0.235 18.801 19.000 0.060 0.000 0.814 265 A HN 0.349 nan 8.150 nan 0.000 0.444 266 K N -0.835 119.416 120.400 -0.248 0.000 2.400 266 K HA 0.122 4.451 4.320 0.015 0.000 0.194 266 K C 0.302 176.734 176.600 -0.279 0.000 1.033 266 K CA 0.507 56.670 56.287 -0.207 0.000 1.021 266 K CB 0.294 32.718 32.500 -0.127 0.000 0.808 266 K HN 0.239 nan 8.250 nan 0.000 0.505 267 S N 1.311 116.747 115.700 -0.439 0.000 2.252 267 S HA 0.265 4.744 4.470 0.015 0.000 0.187 267 S C -2.305 172.143 174.600 -0.253 0.000 1.587 267 S CA -1.799 56.167 58.200 -0.390 0.000 1.215 267 S CB 0.703 63.455 63.200 -0.747 0.000 1.085 267 S HN -0.112 nan 8.310 nan 0.000 0.466 268 P HA -0.060 nan 4.420 nan 0.000 0.218 268 P C 1.021 178.262 177.300 -0.099 0.000 1.149 268 P CA 0.957 63.961 63.100 -0.160 0.000 0.817 268 P CB 0.252 31.874 31.700 -0.130 0.000 0.785 269 E N -1.449 118.699 120.200 -0.088 0.000 2.072 269 E HA -0.205 4.154 4.350 0.015 0.000 0.191 269 E C 1.907 178.444 176.600 -0.105 0.000 0.985 269 E CA 1.079 57.415 56.400 -0.106 0.000 0.801 269 E CB -0.500 29.108 29.700 -0.154 0.000 0.750 269 E HN 0.448 nan 8.360 nan 0.000 0.452 270 H N -0.042 118.991 119.070 -0.061 0.000 2.357 270 H HA -0.025 4.540 4.556 0.014 0.000 0.301 270 H C 2.111 177.558 175.328 0.199 0.000 1.082 270 H CA 1.479 57.573 56.048 0.076 0.000 1.342 270 H CB 0.032 29.841 29.762 0.078 0.000 1.389 270 H HN -0.041 nan 8.280 nan 0.000 0.511 271 R N 0.480 121.069 120.500 0.149 0.000 2.083 271 R HA -0.227 4.122 4.340 0.015 0.000 0.237 271 R C 2.231 178.575 176.300 0.073 0.000 1.137 271 R CA 1.791 57.935 56.100 0.072 0.000 0.951 271 R CB -0.030 30.195 30.300 -0.124 0.000 0.851 271 R HN 0.219 nan 8.270 nan 0.000 0.434 272 Q N 0.816 120.634 119.800 0.030 0.000 2.124 272 Q HA -0.210 4.139 4.340 0.015 0.000 0.202 272 Q C 1.707 177.741 176.000 0.057 0.000 0.977 272 Q CA 2.173 57.990 55.803 0.023 0.000 0.850 272 Q CB -0.117 28.616 28.738 -0.010 0.000 0.901 272 Q HN 0.483 nan 8.270 nan 0.000 0.429 273 E N -0.612 119.644 120.200 0.093 0.000 2.085 273 E HA -0.190 4.169 4.350 0.015 0.000 0.194 273 E C 1.684 178.369 176.600 0.142 0.000 0.994 273 E CA 1.386 57.864 56.400 0.131 0.000 0.801 273 E CB -0.152 29.670 29.700 0.204 0.000 0.743 273 E HN 0.483 nan 8.360 nan 0.000 0.453 274 L N 0.303 121.622 121.223 0.160 0.000 2.240 274 L HA -0.051 4.298 4.340 0.015 0.000 0.211 274 L C 2.417 179.326 176.870 0.066 0.000 1.106 274 L CA 0.334 55.228 54.840 0.090 0.000 0.793 274 L CB -0.225 41.871 42.059 0.061 0.000 0.927 274 L HN 0.208 nan 8.230 nan 0.000 0.446 275 I N 0.019 120.630 120.570 0.069 0.000 2.202 275 I HA -0.234 3.945 4.170 0.015 0.000 0.242 275 I C 2.433 178.574 176.117 0.040 0.000 1.091 275 I CA 1.359 62.690 61.300 0.051 0.000 1.368 275 I CB -0.109 37.917 38.000 0.044 0.000 1.058 275 I HN 0.237 nan 8.210 nan 0.000 0.410 276 E N 0.664 120.889 120.200 0.042 0.000 2.107 276 E HA -0.060 4.299 4.350 0.015 0.000 0.191 276 E C 0.448 177.069 176.600 0.036 0.000 0.982 276 E CA 0.712 57.132 56.400 0.034 0.000 0.809 276 E CB 0.209 29.928 29.700 0.032 0.000 0.756 276 E HN 0.378 nan 8.360 nan 0.000 0.459 277 R N 0.917 121.444 120.500 0.046 0.000 2.564 277 R HA 0.171 4.520 4.340 0.015 0.000 0.282 277 R C -2.272 174.051 176.300 0.038 0.000 1.573 277 R CA -1.298 54.828 56.100 0.044 0.000 1.588 277 R CB 0.893 31.226 30.300 0.055 0.000 1.154 277 R HN 0.056 nan 8.270 nan 0.000 0.606 278 P HA -0.200 nan 4.420 nan 0.000 0.222 278 P C 1.073 178.384 177.300 0.019 0.000 1.147 278 P CA 1.118 64.232 63.100 0.023 0.000 0.790 278 P CB 0.330 32.045 31.700 0.025 0.000 0.780 279 E N 1.195 121.409 120.200 0.023 0.000 2.333 279 E HA -0.181 4.178 4.350 0.015 0.000 0.198 279 E C 1.575 178.188 176.600 0.021 0.000 1.007 279 E CA 0.894 57.308 56.400 0.023 0.000 0.845 279 E CB -0.682 29.034 29.700 0.027 0.000 0.766 279 E HN 0.311 nan 8.360 nan 0.000 0.507 280 R N 0.177 120.687 120.500 0.017 0.000 2.299 280 R HA 0.232 4.581 4.340 0.015 0.000 0.197 280 R C 2.368 178.635 176.300 -0.055 0.000 0.971 280 R CA 0.253 56.358 56.100 0.008 0.000 1.030 280 R CB -0.171 30.154 30.300 0.042 0.000 0.932 280 R HN 0.215 nan 8.270 nan 0.000 0.477 281 I N 1.448 121.987 120.570 -0.052 0.000 2.208 281 I HA -0.217 3.962 4.170 0.015 0.000 0.245 281 I C -0.815 175.271 176.117 -0.052 0.000 1.097 281 I CA 1.445 62.695 61.300 -0.083 0.000 1.363 281 I CB -1.012 36.968 38.000 -0.033 0.000 1.051 281 I HN 0.032 nan 8.210 nan 0.000 0.413 282 P HA -0.176 nan 4.420 nan 0.000 0.215 282 P C 1.490 178.808 177.300 0.031 0.000 1.153 282 P CA 1.843 64.960 63.100 0.028 0.000 0.853 282 P CB -0.005 31.719 31.700 0.041 0.000 0.788 283 A N -0.087 122.745 122.820 0.021 0.000 1.898 283 A HA -0.085 4.244 4.320 0.015 0.000 0.216 283 A C 2.307 179.905 177.584 0.023 0.000 1.181 283 A CA 1.948 54.014 52.037 0.048 0.000 0.620 283 A CB -1.609 17.433 19.000 0.070 0.000 0.819 283 A HN 0.174 nan 8.150 nan 0.000 0.442 284 A N -0.788 121.943 122.820 -0.148 0.000 1.908 284 A HA -0.256 4.073 4.320 0.015 0.000 0.218 284 A C 2.422 179.934 177.584 -0.119 0.000 1.181 284 A CA 1.823 53.588 52.037 -0.454 0.000 0.627 284 A CB -1.549 16.771 19.000 -1.133 0.000 0.818 284 A HN 0.931 nan 8.150 nan 0.000 0.445 285 C N -0.623 118.658 119.300 -0.032 0.000 2.398 285 C HA -0.172 4.297 4.460 0.015 0.000 0.276 285 C C 2.594 177.662 174.990 0.130 0.000 1.222 285 C CA 1.994 61.074 59.018 0.103 0.000 1.746 285 C CB -1.143 26.664 27.740 0.111 0.000 2.039 285 C HN 0.698 nan 8.230 nan 0.000 0.470 286 E N 0.593 120.858 120.200 0.108 0.000 2.077 286 E HA -0.196 4.163 4.350 0.015 0.000 0.193 286 E C 2.056 178.714 176.600 0.096 0.000 0.989 286 E CA 1.930 58.401 56.400 0.118 0.000 0.800 286 E CB -0.401 29.394 29.700 0.158 0.000 0.746 286 E HN 0.789 nan 8.360 nan 0.000 0.452 287 E N -0.045 120.242 120.200 0.144 0.000 2.110 287 E HA -0.131 4.228 4.350 0.015 0.000 0.193 287 E C 1.916 178.578 176.600 0.104 0.000 0.988 287 E CA 1.152 57.641 56.400 0.149 0.000 0.804 287 E CB -0.301 29.570 29.700 0.286 0.000 0.745 287 E HN 0.350 nan 8.360 nan 0.000 0.458 288 L N -0.046 121.303 121.223 0.210 0.000 2.093 288 L HA -0.132 4.217 4.340 0.015 0.000 0.208 288 L C 2.519 179.622 176.870 0.389 0.000 1.085 288 L CA 0.840 55.871 54.840 0.319 0.000 0.755 288 L CB -0.437 41.869 42.059 0.411 0.000 0.904 288 L HN 0.204 nan 8.230 nan 0.000 0.435 289 L N -0.448 120.883 121.223 0.181 0.000 2.127 289 L HA -0.240 4.109 4.340 0.015 0.000 0.211 289 L C 2.876 179.502 176.870 -0.408 0.000 1.089 289 L CA 1.243 55.901 54.840 -0.302 0.000 0.757 289 L CB -0.475 41.205 42.059 -0.632 0.000 0.899 289 L HN 0.278 nan 8.230 nan 0.000 0.434 290 R N 0.203 120.509 120.500 -0.323 0.000 2.057 290 R HA -0.186 4.163 4.340 0.015 0.000 0.229 290 R C 2.487 178.625 176.300 -0.270 0.000 1.136 290 R CA 1.434 57.375 56.100 -0.265 0.000 0.952 290 R CB -0.094 30.151 30.300 -0.091 0.000 0.848 290 R HN 0.071 nan 8.270 nan 0.000 0.430 291 R N -0.133 120.163 120.500 -0.339 0.000 2.115 291 R HA -0.058 4.291 4.340 0.015 0.000 0.230 291 R C 0.552 176.318 176.300 -0.891 0.000 1.111 291 R CA 1.476 57.179 56.100 -0.663 0.000 0.976 291 R CB -0.145 29.583 30.300 -0.954 0.000 0.870 291 R HN 0.231 nan 8.270 nan 0.000 0.445 292 F N 0.182 120.024 119.950 -0.181 0.000 2.850 292 F HA 0.436 4.984 4.527 0.035 0.000 0.306 292 F C 0.392 176.069 175.800 -0.205 0.000 1.162 292 F CA -0.554 57.266 58.000 -0.301 0.000 1.327 292 F CB -0.072 38.752 39.000 -0.292 0.000 0.953 292 F HN -0.152 nan 8.300 nan 0.000 0.507 293 S N 1.606 117.213 115.700 -0.156 0.000 2.558 293 S HA 0.215 4.694 4.470 0.015 0.000 0.287 293 S C 0.996 175.446 174.600 -0.250 0.000 1.321 293 S CA 0.100 58.168 58.200 -0.220 0.000 1.048 293 S CB 0.457 63.494 63.200 -0.272 0.000 0.844 293 S HN 0.563 nan 8.310 nan 0.000 0.512 294 L N 2.188 123.293 121.223 -0.197 0.000 3.500 294 L HA 0.564 4.914 4.340 0.015 0.000 0.320 294 L C -0.745 176.024 176.870 -0.169 0.000 1.205 294 L CA -0.483 54.266 54.840 -0.152 0.000 1.117 294 L CB 0.217 42.349 42.059 0.123 0.000 1.542 294 L HN 0.343 nan 8.230 nan 0.000 0.622 295 V N 2.050 121.857 119.914 -0.178 0.000 2.539 295 V HA 0.799 4.928 4.120 0.015 0.000 0.292 295 V C 0.347 176.333 176.094 -0.181 0.000 1.045 295 V CA 0.118 62.342 62.300 -0.127 0.000 0.945 295 V CB 1.438 33.223 31.823 -0.063 0.000 0.993 295 V HN 0.337 nan 8.190 nan 0.000 0.464 296 A N 3.123 125.870 122.820 -0.122 0.000 2.855 296 A HA 0.611 4.940 4.320 0.015 0.000 0.313 296 A C -0.774 176.859 177.584 0.081 0.000 1.173 296 A CA -0.536 51.457 52.037 -0.074 0.000 0.753 296 A CB 0.340 19.198 19.000 -0.237 0.000 1.200 296 A HN 0.736 nan 8.150 nan 0.000 0.442 297 D N 0.341 120.819 120.400 0.131 0.000 2.466 297 D HA 0.765 5.414 4.640 0.015 0.000 0.262 297 D C 0.799 177.190 176.300 0.150 0.000 1.177 297 D CA 0.775 54.876 54.000 0.168 0.000 1.035 297 D CB 1.540 42.437 40.800 0.161 0.000 1.105 297 D HN 0.664 nan 8.370 nan 0.000 0.551 298 G N -0.932 107.912 108.800 0.073 0.000 2.788 298 G HA2 0.696 4.665 3.960 0.015 0.000 0.293 298 G HA3 0.696 4.665 3.960 0.015 0.000 0.293 298 G C -1.135 173.757 174.900 -0.014 0.000 1.392 298 G CA -0.556 44.554 45.100 0.016 0.000 0.810 298 G HN 0.213 nan 8.290 nan 0.000 0.508 299 R N -1.329 119.173 120.500 0.003 0.000 2.831 299 R HA 0.604 4.953 4.340 0.015 0.000 0.266 299 R C -1.500 174.865 176.300 0.109 0.000 1.051 299 R CA -0.785 55.347 56.100 0.053 0.000 0.943 299 R CB 1.858 32.225 30.300 0.113 0.000 1.228 299 R HN 0.579 nan 8.270 nan 0.000 0.467 300 I N 1.245 121.884 120.570 0.116 0.000 2.569 300 I HA 0.284 4.463 4.170 0.015 0.000 0.296 300 I C -0.631 175.551 176.117 0.108 0.000 1.028 300 I CA -1.056 60.319 61.300 0.125 0.000 1.082 300 I CB 1.379 39.425 38.000 0.077 0.000 1.264 300 I HN 0.231 nan 8.210 nan 0.000 0.429 301 L N 6.398 127.686 121.223 0.108 0.000 2.462 301 L HA 0.090 4.439 4.340 0.015 0.000 0.272 301 L C 1.604 178.464 176.870 -0.018 0.000 1.166 301 L CA 0.545 55.380 54.840 -0.009 0.000 0.880 301 L CB 0.895 42.974 42.059 0.033 0.000 1.142 301 L HN 0.822 nan 8.230 nan 0.000 0.473 302 T N -1.334 113.175 114.554 -0.075 0.000 3.043 302 T HA 0.034 4.394 4.350 0.015 0.000 0.263 302 T C 0.763 175.439 174.700 -0.040 0.000 1.094 302 T CA 0.527 62.594 62.100 -0.054 0.000 1.127 302 T CB 0.148 68.960 68.868 -0.093 0.000 0.905 302 T HN 0.630 nan 8.240 nan 0.000 0.490 303 S N -0.212 115.468 115.700 -0.032 0.000 2.615 303 S HA 0.462 4.941 4.470 0.015 0.000 0.269 303 S C -1.984 172.624 174.600 0.013 0.000 1.161 303 S CA -1.161 57.037 58.200 -0.003 0.000 0.817 303 S CB 1.142 64.346 63.200 0.006 0.000 1.131 303 S HN 0.067 nan 8.310 nan 0.000 0.467 304 D N 1.194 121.605 120.400 0.017 0.000 2.488 304 D HA 0.381 5.030 4.640 0.015 0.000 0.238 304 D C -0.849 175.498 176.300 0.078 0.000 1.138 304 D CA 1.125 55.138 54.000 0.022 0.000 0.873 304 D CB -0.005 40.797 40.800 0.003 0.000 1.183 304 D HN 0.537 nan 8.370 nan 0.000 0.458 305 Y N 0.622 120.833 120.300 -0.149 0.000 2.390 305 Y HA 0.154 4.713 4.550 0.015 0.000 0.324 305 Y C -1.123 174.681 175.900 -0.160 0.000 1.151 305 Y CA -0.964 56.985 58.100 -0.252 0.000 1.053 305 Y CB 1.191 39.319 38.460 -0.554 0.000 1.277 305 Y HN 0.326 nan 8.280 nan 0.000 0.432 306 E N 6.041 125.952 120.200 -0.482 0.000 2.194 306 E HA 0.316 4.675 4.350 0.015 0.000 0.284 306 E C -1.842 174.289 176.600 -0.782 0.000 1.035 306 E CA -0.427 55.693 56.400 -0.467 0.000 0.836 306 E CB 0.586 30.140 29.700 -0.243 0.000 1.070 306 E HN 0.458 nan 8.360 nan 0.000 0.401 307 F N 5.398 124.922 119.950 -0.709 0.000 2.445 307 F HA 0.234 4.770 4.527 0.015 0.000 0.348 307 F C -0.331 175.352 175.800 -0.194 0.000 1.125 307 F CA -0.636 57.043 58.000 -0.535 0.000 0.983 307 F CB 0.495 39.303 39.000 -0.319 0.000 1.198 307 F HN 0.628 nan 8.300 nan 0.000 0.436 308 H N 4.185 122.913 119.070 -0.571 0.000 2.626 308 H HA -0.192 4.373 4.556 0.016 0.000 0.317 308 H C 1.407 176.577 175.328 -0.263 0.000 1.140 308 H CA 1.165 56.941 56.048 -0.453 0.000 1.134 308 H CB -1.053 28.342 29.762 -0.612 0.000 1.486 308 H HN 1.194 nan 8.280 nan 0.000 0.417 309 G N -1.107 107.602 108.800 -0.151 0.000 2.162 309 G HA2 -0.300 3.669 3.960 0.015 0.000 0.260 309 G HA3 -0.300 3.669 3.960 0.015 0.000 0.260 309 G C 0.215 175.078 174.900 -0.061 0.000 0.976 309 G CA 0.307 45.356 45.100 -0.086 0.000 0.655 309 G HN 0.501 nan 8.290 nan 0.000 0.533 310 V N 0.418 120.270 119.914 -0.103 0.000 2.448 310 V HA 0.589 4.718 4.120 0.015 0.000 0.295 310 V C 0.280 176.290 176.094 -0.140 0.000 1.025 310 V CA -0.857 61.379 62.300 -0.108 0.000 0.859 310 V CB 1.849 33.555 31.823 -0.196 0.000 0.988 310 V HN 0.339 nan 8.190 nan 0.000 0.431 311 Q N 4.448 124.224 119.800 -0.040 0.000 2.323 311 Q HA 0.439 4.788 4.340 0.015 0.000 0.257 311 Q C -1.054 175.000 176.000 0.089 0.000 1.022 311 Q CA 0.341 56.149 55.803 0.008 0.000 0.919 311 Q CB 0.500 29.289 28.738 0.085 0.000 1.220 311 Q HN 0.678 nan 8.270 nan 0.000 0.427 312 L N 3.465 124.675 121.223 -0.022 0.000 2.325 312 L HA 0.538 4.887 4.340 0.015 0.000 0.279 312 L C 0.126 177.052 176.870 0.094 0.000 1.054 312 L CA -0.820 54.066 54.840 0.076 0.000 0.804 312 L CB 1.421 43.425 42.059 -0.093 0.000 1.200 312 L HN 0.487 nan 8.230 nan 0.000 0.436 313 K N 2.607 123.081 120.400 0.123 0.000 2.164 313 K HA 0.246 4.575 4.320 0.015 0.000 0.258 313 K C -0.320 176.297 176.600 0.028 0.000 0.951 313 K CA -0.831 55.405 56.287 -0.086 0.000 0.844 313 K CB 1.462 33.651 32.500 -0.517 0.000 1.099 313 K HN 0.421 nan 8.250 nan 0.000 0.435 314 K N 2.100 122.499 120.400 -0.002 0.000 2.511 314 K HA -0.131 4.199 4.320 0.015 0.000 0.277 314 K C 0.537 177.168 176.600 0.052 0.000 1.025 314 K CA 1.721 58.020 56.287 0.020 0.000 1.112 314 K CB -0.228 32.274 32.500 0.003 0.000 0.859 314 K HN 0.872 nan 8.250 nan 0.000 0.485 315 G N 3.143 111.992 108.800 0.081 0.000 2.217 315 G HA2 -0.220 3.749 3.960 0.015 0.000 0.246 315 G HA3 -0.220 3.749 3.960 0.015 0.000 0.246 315 G C -0.349 174.660 174.900 0.181 0.000 0.990 315 G CA 0.130 45.294 45.100 0.107 0.000 0.627 315 G HN 0.735 nan 8.290 nan 0.000 0.522 316 D N 1.542 122.100 120.400 0.264 0.000 2.443 316 D HA 0.370 5.019 4.640 0.015 0.000 0.239 316 D C 0.913 177.445 176.300 0.388 0.000 1.136 316 D CA 0.557 54.821 54.000 0.440 0.000 0.879 316 D CB 0.513 41.754 40.800 0.736 0.000 1.195 316 D HN 0.511 nan 8.370 nan 0.000 0.443 317 Q N 0.808 120.822 119.800 0.356 0.000 2.230 317 Q HA 0.584 4.933 4.340 0.015 0.000 0.248 317 Q C -0.306 175.916 176.000 0.370 0.000 0.915 317 Q CA -0.554 55.409 55.803 0.266 0.000 0.900 317 Q CB 2.306 31.125 28.738 0.136 0.000 1.229 317 Q HN 0.472 nan 8.270 nan 0.000 0.439 318 I N 2.471 123.215 120.570 0.290 0.000 2.499 318 I HA 0.255 4.434 4.170 0.015 0.000 0.288 318 I C -1.652 174.544 176.117 0.130 0.000 1.048 318 I CA -1.080 60.405 61.300 0.309 0.000 1.062 318 I CB 1.264 39.445 38.000 0.301 0.000 1.238 318 I HN 0.487 nan 8.210 nan 0.000 0.426 319 L N 8.349 129.671 121.223 0.164 0.000 2.290 319 L HA 0.447 4.796 4.340 0.015 0.000 0.284 319 L C -1.188 175.721 176.870 0.066 0.000 1.078 319 L CA 0.214 55.111 54.840 0.095 0.000 0.815 319 L CB 0.860 43.011 42.059 0.153 0.000 1.162 319 L HN 0.552 nan 8.230 nan 0.000 0.435 320 L N 7.661 128.888 121.223 0.007 0.000 2.445 320 L HA 0.408 4.757 4.340 0.015 0.000 0.252 320 L C -2.254 174.680 176.870 0.106 0.000 1.105 320 L CA -1.631 53.160 54.840 -0.083 0.000 0.943 320 L CB 0.971 42.699 42.059 -0.551 0.000 1.277 320 L HN 0.486 nan 8.230 nan 0.000 0.465 321 P HA 0.156 nan 4.420 nan 0.000 0.275 321 P C 0.205 177.521 177.300 0.027 0.000 1.276 321 P CA -0.218 62.918 63.100 0.061 0.000 0.782 321 P CB 1.179 32.926 31.700 0.078 0.000 0.851 322 Q N 2.677 122.498 119.800 0.035 0.000 2.133 322 Q HA -0.221 4.128 4.340 0.015 0.000 0.208 322 Q C 1.922 177.866 176.000 -0.094 0.000 0.991 322 Q CA 1.845 57.645 55.803 -0.005 0.000 0.867 322 Q CB -0.624 28.082 28.738 -0.054 0.000 0.911 322 Q HN 0.501 nan 8.270 nan 0.000 0.417 323 M N -0.341 119.142 119.600 -0.195 0.000 2.106 323 M HA -0.235 4.254 4.480 0.015 0.000 0.259 323 M C 1.465 177.655 176.300 -0.183 0.000 1.068 323 M CA 1.609 56.752 55.300 -0.262 0.000 1.100 323 M CB -0.043 32.277 32.600 -0.466 0.000 1.351 323 M HN 0.297 nan 8.290 nan 0.000 0.404 324 L N -0.853 120.295 121.223 -0.125 0.000 2.240 324 L HA -0.109 4.240 4.340 0.015 0.000 0.211 324 L C 2.367 179.194 176.870 -0.072 0.000 1.106 324 L CA 0.508 55.301 54.840 -0.079 0.000 0.793 324 L CB -0.443 41.595 42.059 -0.034 0.000 0.927 324 L HN 0.306 nan 8.230 nan 0.000 0.446 325 S N 0.459 116.125 115.700 -0.056 0.000 2.359 325 S HA -0.165 4.315 4.470 0.015 0.000 0.224 325 S C 1.957 176.525 174.600 -0.055 0.000 1.035 325 S CA 1.543 59.712 58.200 -0.052 0.000 1.018 325 S CB -0.591 62.586 63.200 -0.039 0.000 0.876 325 S HN 0.600 nan 8.310 nan 0.000 0.448 326 G N 0.707 109.480 108.800 -0.046 0.000 2.572 326 G HA2 0.051 4.020 3.960 0.015 0.000 0.216 326 G HA3 0.051 4.020 3.960 0.015 0.000 0.216 326 G C 1.134 175.984 174.900 -0.084 0.000 1.133 326 G CA 0.116 45.192 45.100 -0.039 0.000 0.791 326 G HN 0.440 nan 8.290 nan 0.000 0.538 327 L N 0.207 121.367 121.223 -0.104 0.000 2.509 327 L HA 0.145 4.494 4.340 0.015 0.000 0.222 327 L C 0.649 177.462 176.870 -0.095 0.000 1.123 327 L CA -0.220 54.550 54.840 -0.116 0.000 0.856 327 L CB -0.010 41.977 42.059 -0.121 0.000 0.985 327 L HN 0.037 nan 8.230 nan 0.000 0.456 328 D N 1.666 122.016 120.400 -0.084 0.000 2.401 328 D HA -0.088 4.561 4.640 0.015 0.000 0.254 328 D C 1.394 177.647 176.300 -0.078 0.000 1.192 328 D CA 0.084 54.036 54.000 -0.080 0.000 0.885 328 D CB 1.045 41.799 40.800 -0.076 0.000 1.147 328 D HN 0.230 nan 8.370 nan 0.000 0.478 329 E N 4.779 124.931 120.200 -0.079 0.000 2.333 329 E HA -0.221 4.138 4.350 0.015 0.000 0.198 329 E C 0.958 177.518 176.600 -0.066 0.000 1.007 329 E CA 0.758 57.111 56.400 -0.078 0.000 0.845 329 E CB -0.108 29.545 29.700 -0.080 0.000 0.766 329 E HN 0.527 nan 8.360 nan 0.000 0.507 330 R N 0.346 120.808 120.500 -0.064 0.000 2.235 330 R HA 0.022 4.371 4.340 0.015 0.000 0.213 330 R C 1.931 178.200 176.300 -0.052 0.000 1.059 330 R CA 1.198 57.264 56.100 -0.057 0.000 0.997 330 R CB 0.062 30.326 30.300 -0.061 0.000 0.884 330 R HN 0.331 nan 8.270 nan 0.000 0.462 331 E N -0.338 119.828 120.200 -0.056 0.000 2.290 331 E HA 0.114 4.473 4.350 0.015 0.000 0.197 331 E C -0.073 176.501 176.600 -0.043 0.000 0.948 331 E CA 0.276 56.647 56.400 -0.049 0.000 0.895 331 E CB 0.520 30.188 29.700 -0.053 0.000 0.865 331 E HN 0.214 nan 8.360 nan 0.000 0.486 332 N N 0.460 119.129 118.700 -0.051 0.000 2.397 332 N HA 0.306 5.055 4.740 0.015 0.000 0.291 332 N C -1.187 174.283 175.510 -0.066 0.000 1.065 332 N CA -0.197 52.823 53.050 -0.049 0.000 0.884 332 N CB 2.206 40.664 38.487 -0.049 0.000 1.551 332 N HN -0.036 nan 8.380 nan 0.000 0.487 333 A N 1.403 124.188 122.820 -0.059 0.000 2.462 333 A HA 0.542 4.871 4.320 0.015 0.000 0.243 333 A C 0.938 178.449 177.584 -0.122 0.000 1.076 333 A CA 0.411 52.401 52.037 -0.078 0.000 0.773 333 A CB -0.092 18.875 19.000 -0.054 0.000 1.010 333 A HN 1.206 nan 8.150 nan 0.000 0.493 334 A N 2.753 125.459 122.820 -0.191 0.000 2.362 334 A HA -0.086 4.243 4.320 0.015 0.000 0.290 334 A C -0.790 176.611 177.584 -0.305 0.000 1.441 334 A CA 0.636 52.444 52.037 -0.383 0.000 0.743 334 A CB -1.443 17.210 19.000 -0.578 0.000 1.125 334 A HN 0.749 nan 8.150 nan 0.000 0.378 335 P HA -0.157 nan 4.420 nan 0.000 0.222 335 P C 1.277 178.482 177.300 -0.158 0.000 1.147 335 P CA 1.131 64.139 63.100 -0.153 0.000 0.790 335 P CB -0.054 31.568 31.700 -0.130 0.000 0.780 336 M N -1.432 118.081 119.600 -0.144 0.000 2.558 336 M HA 0.031 4.520 4.480 0.015 0.000 0.255 336 M C 0.921 177.232 176.300 0.018 0.000 1.113 336 M CA 0.346 55.593 55.300 -0.088 0.000 1.097 336 M CB -1.611 30.973 32.600 -0.027 0.000 1.426 336 M HN 0.125 nan 8.290 nan 0.000 0.488 337 H N 0.078 119.083 119.070 -0.109 0.000 2.683 337 H HA 0.300 4.865 4.556 0.015 0.000 0.339 337 H C -0.322 174.914 175.328 -0.153 0.000 1.081 337 H CA -0.736 55.261 56.048 -0.086 0.000 1.432 337 H CB 1.601 31.340 29.762 -0.037 0.000 1.462 337 H HN -0.159 nan 8.280 nan 0.000 0.557 338 V N 3.971 123.836 119.914 -0.081 0.000 2.364 338 V HA 0.023 4.152 4.120 0.015 0.000 0.272 338 V C 0.161 176.208 176.094 -0.078 0.000 1.036 338 V CA -0.086 62.067 62.300 -0.244 0.000 0.880 338 V CB 1.068 32.474 31.823 -0.694 0.000 0.991 338 V HN 0.793 nan 8.190 nan 0.000 0.460 339 D N 4.321 124.689 120.400 -0.054 0.000 2.473 339 D HA 0.288 4.937 4.640 0.015 0.000 0.253 339 D C 0.347 176.707 176.300 0.100 0.000 1.233 339 D CA -0.438 53.553 54.000 -0.015 0.000 0.908 339 D CB 1.353 42.178 40.800 0.041 0.000 1.170 339 D HN 0.293 nan 8.370 nan 0.000 0.558 340 F N 1.257 121.298 119.950 0.152 0.000 2.546 340 F HA -0.032 4.502 4.527 0.010 0.000 0.298 340 F C 2.248 178.100 175.800 0.087 0.000 1.120 340 F CA 0.356 58.430 58.000 0.123 0.000 1.456 340 F CB -0.329 38.759 39.000 0.148 0.000 1.088 340 F HN 0.230 nan 8.300 nan 0.000 0.572 341 S N -0.914 114.920 115.700 0.225 0.000 2.557 341 S HA 0.129 4.608 4.470 0.015 0.000 0.223 341 S C 0.698 175.361 174.600 0.105 0.000 0.969 341 S CA -0.442 57.845 58.200 0.145 0.000 0.927 341 S CB -0.124 63.139 63.200 0.106 0.000 0.806 341 S HN 0.144 nan 8.310 nan 0.000 0.489 342 R N 2.441 123.007 120.500 0.109 0.000 2.537 342 R HA -0.064 4.285 4.340 0.015 0.000 0.281 342 R C 1.766 178.107 176.300 0.069 0.000 0.988 342 R CA 0.154 56.300 56.100 0.077 0.000 1.077 342 R CB 0.235 30.579 30.300 0.073 0.000 0.932 342 R HN 0.489 nan 8.270 nan 0.000 0.409 343 Q N 2.955 122.785 119.800 0.050 0.000 2.187 343 Q HA -0.084 4.265 4.340 0.015 0.000 0.199 343 Q C 0.025 176.049 176.000 0.040 0.000 0.957 343 Q CA 1.335 57.164 55.803 0.044 0.000 0.857 343 Q CB 0.368 29.127 28.738 0.033 0.000 0.929 343 Q HN 0.334 nan 8.270 nan 0.000 0.453 344 K N 1.002 121.423 120.400 0.035 0.000 2.640 344 K HA 0.313 4.642 4.320 0.015 0.000 0.245 344 K C -1.793 174.826 176.600 0.032 0.000 0.962 344 K CA -0.412 55.891 56.287 0.028 0.000 0.896 344 K CB 2.056 34.564 32.500 0.014 0.000 1.147 344 K HN -0.015 nan 8.250 nan 0.000 0.445 345 V N 3.490 123.433 119.914 0.049 0.000 2.339 345 V HA 0.168 4.297 4.120 0.015 0.000 0.261 345 V C -0.157 175.967 176.094 0.051 0.000 1.058 345 V CA -0.373 61.971 62.300 0.074 0.000 0.897 345 V CB 0.922 32.823 31.823 0.131 0.000 1.052 345 V HN 0.650 nan 8.190 nan 0.000 0.480 346 S N 4.813 120.524 115.700 0.019 0.000 2.457 346 S HA 0.713 5.192 4.470 0.015 0.000 0.289 346 S C -0.400 174.208 174.600 0.013 0.000 1.163 346 S CA -0.477 57.700 58.200 -0.037 0.000 1.078 346 S CB 0.591 63.766 63.200 -0.041 0.000 0.987 346 S HN 1.076 nan 8.310 nan 0.000 0.482 347 H N -1.078 117.966 119.070 -0.044 0.000 2.967 347 H HA 0.581 5.148 4.556 0.018 0.000 0.318 347 H C -0.562 174.732 175.328 -0.058 0.000 1.375 347 H CA -0.861 55.144 56.048 -0.071 0.000 1.132 347 H CB 0.571 30.276 29.762 -0.094 0.000 1.848 347 H HN 0.345 nan 8.280 nan 0.000 0.524 348 T N -1.993 112.643 114.554 0.136 0.000 3.448 348 T HA 0.185 4.544 4.350 0.015 0.000 0.271 348 T C 0.365 175.125 174.700 0.101 0.000 1.002 348 T CA 0.053 62.213 62.100 0.100 0.000 0.995 348 T CB -0.432 68.451 68.868 0.025 0.000 1.153 348 T HN 0.627 nan 8.240 nan 0.000 0.510 349 T N 1.226 115.890 114.554 0.183 0.000 2.833 349 T HA 0.040 4.399 4.350 0.015 0.000 0.269 349 T C 0.498 174.974 174.700 -0.372 0.000 1.054 349 T CA 1.247 63.173 62.100 -0.289 0.000 1.135 349 T CB -0.372 68.052 68.868 -0.739 0.000 0.869 349 T HN 0.518 nan 8.240 nan 0.000 0.466 350 F N 1.061 121.020 119.950 0.016 0.000 2.660 350 F HA 0.466 5.001 4.527 0.013 0.000 0.302 350 F C 1.607 177.374 175.800 -0.056 0.000 1.103 350 F CA -0.169 57.809 58.000 -0.038 0.000 1.340 350 F CB -0.380 38.597 39.000 -0.038 0.000 1.048 350 F HN 0.294 nan 8.300 nan 0.000 0.551 351 G N 0.010 108.842 108.800 0.053 0.000 2.627 351 G HA2 -0.039 3.930 3.960 0.015 0.000 0.214 351 G HA3 -0.039 3.930 3.960 0.015 0.000 0.214 351 G C -1.485 173.429 174.900 0.022 0.000 1.331 351 G CA -0.587 44.461 45.100 -0.086 0.000 0.891 351 G HN 0.537 nan 8.290 nan 0.000 0.539 352 H N -1.100 117.841 119.070 -0.215 0.000 3.094 352 H HA 0.677 5.242 4.556 0.015 0.000 0.335 352 H C 0.490 175.800 175.328 -0.030 0.000 1.254 352 H CA 1.890 57.898 56.048 -0.067 0.000 1.240 352 H CB 1.248 31.023 29.762 0.022 0.000 1.936 352 H HN 2.712 nan 8.280 nan 0.000 0.536 353 G N 1.072 109.589 108.800 -0.472 0.000 2.615 353 G HA2 -0.224 3.745 3.960 0.015 0.000 0.218 353 G HA3 -0.224 3.745 3.960 0.015 0.000 0.218 353 G C 1.109 175.940 174.900 -0.115 0.000 1.339 353 G CA 0.520 45.490 45.100 -0.216 0.000 0.884 353 G HN 1.434 nan 8.290 nan 0.000 0.559 354 S N -1.205 114.455 115.700 -0.067 0.000 2.447 354 S HA -0.066 4.413 4.470 0.015 0.000 0.233 354 S C 1.350 175.792 174.600 -0.263 0.000 1.006 354 S CA 1.901 59.989 58.200 -0.187 0.000 0.957 354 S CB -0.241 62.782 63.200 -0.294 0.000 0.773 354 S HN 0.752 nan 8.310 nan 0.000 0.507 355 H N 0.403 119.441 119.070 -0.053 0.000 2.520 355 H HA 0.348 4.913 4.556 0.015 0.000 0.284 355 H C 0.291 175.583 175.328 -0.061 0.000 1.037 355 H CA -0.538 55.485 56.048 -0.041 0.000 1.168 355 H CB -0.088 29.661 29.762 -0.022 0.000 1.497 355 H HN 0.321 nan 8.280 nan 0.000 0.547 356 L N 1.887 123.106 121.223 -0.007 0.000 2.693 356 L HA -0.131 4.218 4.340 0.015 0.000 0.292 356 L C 0.593 177.459 176.870 -0.007 0.000 1.243 356 L CA 0.260 55.088 54.840 -0.019 0.000 0.903 356 L CB 0.061 42.093 42.059 -0.045 0.000 1.160 356 L HN 0.315 nan 8.230 nan 0.000 0.496 357 C N 6.316 125.627 119.300 0.018 0.000 2.419 357 C HA -0.030 4.439 4.460 0.015 0.000 0.398 357 C C 1.899 176.827 174.990 -0.102 0.000 1.498 357 C CA -0.109 58.910 59.018 0.001 0.000 1.494 357 C CB -1.426 26.363 27.740 0.081 0.000 2.485 357 C HN 0.919 nan 8.230 nan 0.000 0.608 358 L N 5.102 126.293 121.223 -0.054 0.000 2.313 358 L HA 0.128 4.477 4.340 0.015 0.000 0.214 358 L C 2.430 179.236 176.870 -0.107 0.000 1.119 358 L CA 1.396 56.198 54.840 -0.063 0.000 0.809 358 L CB -0.375 41.684 42.059 0.000 0.000 0.933 358 L HN 0.948 nan 8.230 nan 0.000 0.449 359 G N -0.589 108.143 108.800 -0.113 0.000 3.141 359 G HA2 -0.044 3.925 3.960 0.015 0.000 0.218 359 G HA3 -0.044 3.925 3.960 0.015 0.000 0.218 359 G C 1.345 176.078 174.900 -0.279 0.000 1.170 359 G CA 0.045 45.076 45.100 -0.115 0.000 0.769 359 G HN 0.520 nan 8.290 nan 0.000 0.546 360 Q N -0.183 119.265 119.800 -0.587 0.000 2.181 360 Q HA -0.195 4.154 4.340 0.015 0.000 0.205 360 Q C 1.829 177.357 176.000 -0.785 0.000 0.980 360 Q CA 1.440 56.536 55.803 -1.178 0.000 0.862 360 Q CB -0.494 27.259 28.738 -1.642 0.000 0.905 360 Q HN 0.460 nan 8.270 nan 0.000 0.429 361 H N 0.344 119.243 119.070 -0.284 0.000 2.363 361 H HA -0.037 4.528 4.556 0.015 0.000 0.301 361 H C 2.154 177.432 175.328 -0.084 0.000 1.074 361 H CA 1.305 57.261 56.048 -0.154 0.000 1.354 361 H CB -0.237 29.464 29.762 -0.102 0.000 1.397 361 H HN 0.260 nan 8.280 nan 0.000 0.516 362 L N 1.257 122.491 121.223 0.017 0.000 2.046 362 L HA -0.055 4.294 4.340 0.015 0.000 0.208 362 L C 2.506 179.403 176.870 0.045 0.000 1.077 362 L CA 1.776 56.634 54.840 0.029 0.000 0.747 362 L CB -0.847 41.221 42.059 0.015 0.000 0.896 362 L HN 0.178 nan 8.230 nan 0.000 0.432 363 A N -0.481 122.347 122.820 0.012 0.000 1.877 363 A HA -0.198 4.131 4.320 0.015 0.000 0.216 363 A C 2.425 180.103 177.584 0.157 0.000 1.186 363 A CA 1.659 53.763 52.037 0.110 0.000 0.620 363 A CB -0.542 18.560 19.000 0.169 0.000 0.822 363 A HN 0.484 nan 8.150 nan 0.000 0.443 364 R N -1.256 119.303 120.500 0.099 0.000 2.091 364 R HA -0.142 4.207 4.340 0.015 0.000 0.238 364 R C 2.447 178.837 176.300 0.150 0.000 1.136 364 R CA 1.632 57.817 56.100 0.141 0.000 0.959 364 R CB -0.246 30.118 30.300 0.106 0.000 0.856 364 R HN 0.391 nan 8.270 nan 0.000 0.437 365 R N 1.333 121.911 120.500 0.130 0.000 2.075 365 R HA -0.099 4.250 4.340 0.015 0.000 0.232 365 R C 1.766 178.186 176.300 0.199 0.000 1.126 365 R CA 1.600 57.782 56.100 0.138 0.000 0.963 365 R CB -0.123 30.240 30.300 0.105 0.000 0.858 365 R HN 0.286 nan 8.270 nan 0.000 0.435 366 E N -0.349 119.994 120.200 0.238 0.000 2.085 366 E HA -0.199 4.160 4.350 0.015 0.000 0.194 366 E C 1.969 178.823 176.600 0.423 0.000 0.994 366 E CA 1.631 58.279 56.400 0.413 0.000 0.801 366 E CB -0.200 29.743 29.700 0.404 0.000 0.743 366 E HN 0.349 nan 8.360 nan 0.000 0.453 367 I N 0.803 121.571 120.570 0.329 0.000 2.163 367 I HA -0.270 3.909 4.170 0.015 0.000 0.240 367 I C 2.374 178.619 176.117 0.212 0.000 1.081 367 I CA 1.088 62.571 61.300 0.304 0.000 1.353 367 I CB -0.192 38.014 38.000 0.344 0.000 1.054 367 I HN 0.072 nan 8.210 nan 0.000 0.407 368 I N -0.089 120.590 120.570 0.182 0.000 2.179 368 I HA -0.257 3.923 4.170 0.015 0.000 0.242 368 I C 2.517 178.707 176.117 0.121 0.000 1.088 368 I CA 1.166 62.542 61.300 0.127 0.000 1.357 368 I CB -0.324 37.742 38.000 0.109 0.000 1.051 368 I HN 0.017 nan 8.210 nan 0.000 0.409 369 V N 0.437 120.445 119.914 0.157 0.000 2.332 369 V HA -0.303 3.826 4.120 0.015 0.000 0.248 369 V C 2.490 178.662 176.094 0.130 0.000 1.055 369 V CA 2.477 64.871 62.300 0.157 0.000 1.038 369 V CB -0.912 31.043 31.823 0.219 0.000 0.651 369 V HN 0.479 nan 8.190 nan 0.000 0.450 370 T N 0.333 114.964 114.554 0.129 0.000 2.708 370 T HA -0.115 4.244 4.350 0.015 0.000 0.266 370 T C 1.875 176.583 174.700 0.014 0.000 1.037 370 T CA 1.583 63.698 62.100 0.025 0.000 1.146 370 T CB -0.280 68.593 68.868 0.007 0.000 0.865 370 T HN 0.299 nan 8.240 nan 0.000 0.435 371 L N 0.376 121.618 121.223 0.032 0.000 2.046 371 L HA -0.105 4.244 4.340 0.015 0.000 0.208 371 L C 2.667 179.572 176.870 0.059 0.000 1.077 371 L CA 1.433 56.287 54.840 0.024 0.000 0.747 371 L CB -0.483 41.587 42.059 0.017 0.000 0.896 371 L HN 0.221 nan 8.230 nan 0.000 0.432 372 K N -0.304 120.130 120.400 0.057 0.000 2.032 372 K HA -0.184 4.145 4.320 0.015 0.000 0.209 372 K C 2.153 178.779 176.600 0.044 0.000 1.048 372 K CA 1.335 57.652 56.287 0.050 0.000 0.927 372 K CB -0.046 32.485 32.500 0.051 0.000 0.712 372 K HN 0.210 nan 8.250 nan 0.000 0.441 373 E N -0.031 120.195 120.200 0.044 0.000 2.072 373 E HA -0.176 4.183 4.350 0.015 0.000 0.190 373 E C 1.703 178.283 176.600 -0.034 0.000 0.982 373 E CA 0.702 57.107 56.400 0.008 0.000 0.803 373 E CB -0.230 29.483 29.700 0.021 0.000 0.755 373 E HN 0.455 nan 8.360 nan 0.000 0.453 374 W N 1.501 122.684 121.300 -0.194 0.000 2.355 374 W HA -0.116 4.411 4.660 -0.222 0.000 0.309 374 W C 1.851 178.258 176.519 -0.186 0.000 1.206 374 W CA 0.989 58.165 57.345 -0.281 0.000 1.284 374 W CB -0.334 28.877 29.460 -0.416 0.000 1.145 374 W HN 0.032 nan 8.180 nan 0.000 0.502 375 L N 0.557 121.888 121.223 0.181 0.000 2.275 375 L HA -0.193 4.156 4.340 0.015 0.000 0.215 375 L C 2.451 179.348 176.870 0.046 0.000 1.119 375 L CA 1.797 56.735 54.840 0.164 0.000 0.790 375 L CB -0.878 41.271 42.059 0.149 0.000 0.919 375 L HN -0.024 nan 8.230 nan 0.000 0.443 376 T N -4.468 110.080 114.554 -0.011 0.000 3.051 376 T HA 0.053 4.412 4.350 0.015 0.000 0.255 376 T C 1.966 176.611 174.700 -0.093 0.000 1.085 376 T CA -0.072 62.007 62.100 -0.035 0.000 1.109 376 T CB 0.134 68.989 68.868 -0.021 0.000 0.921 376 T HN 0.123 nan 8.240 nan 0.000 0.488 377 R N 0.862 121.251 120.500 -0.185 0.000 2.123 377 R HA 0.427 4.776 4.340 0.015 0.000 0.209 377 R C 0.698 176.777 176.300 -0.369 0.000 1.078 377 R CA 0.513 56.450 56.100 -0.270 0.000 1.028 377 R CB 0.076 30.169 30.300 -0.344 0.000 0.939 377 R HN 0.431 nan 8.270 nan 0.000 0.463 378 I N 2.840 123.097 120.570 -0.521 0.000 2.925 378 I HA 0.173 4.352 4.170 0.015 0.000 0.296 378 I C -1.829 174.239 176.117 -0.081 0.000 1.413 378 I CA -1.446 59.520 61.300 -0.557 0.000 0.932 378 I CB 2.024 39.233 38.000 -1.319 0.000 1.873 378 I HN -0.164 nan 8.210 nan 0.000 0.619 379 P HA -0.056 nan 4.420 nan 0.000 0.221 379 P C -0.127 177.284 177.300 0.184 0.000 1.150 379 P CA 1.276 64.463 63.100 0.145 0.000 0.800 379 P CB 0.317 32.051 31.700 0.056 0.000 0.787 380 D N 0.435 120.939 120.400 0.174 0.000 2.425 380 D HA 0.375 5.024 4.640 0.015 0.000 0.240 380 D C -0.325 176.152 176.300 0.295 0.000 1.080 380 D CA -0.191 53.874 54.000 0.107 0.000 0.836 380 D CB 1.172 42.018 40.800 0.076 0.000 1.125 380 D HN 0.070 nan 8.370 nan 0.000 0.525 381 F N -0.917 119.119 119.950 0.143 0.000 2.645 381 F HA 0.712 5.460 4.527 0.369 0.000 0.310 381 F C -0.874 175.008 175.800 0.137 0.000 1.102 381 F CA -0.870 57.272 58.000 0.237 0.000 0.952 381 F CB 1.387 40.575 39.000 0.313 0.000 1.326 381 F HN -0.024 nan 8.300 nan 0.000 0.456 382 S N 1.430 117.307 115.700 0.295 0.000 2.627 382 S HA 0.625 5.104 4.470 0.015 0.000 0.283 382 S C -0.923 173.789 174.600 0.187 0.000 1.127 382 S CA -0.808 57.465 58.200 0.122 0.000 0.863 382 S CB 1.785 65.026 63.200 0.069 0.000 1.121 382 S HN 0.592 nan 8.310 nan 0.000 0.479 383 I N 2.152 122.781 120.570 0.097 0.000 2.710 383 I HA 0.097 4.276 4.170 0.015 0.000 0.286 383 I C 1.088 177.251 176.117 0.076 0.000 1.181 383 I CA -0.184 61.168 61.300 0.086 0.000 1.430 383 I CB -0.449 37.575 38.000 0.041 0.000 1.367 383 I HN 0.818 nan 8.210 nan 0.000 0.577 384 A N 9.637 132.502 122.820 0.076 0.000 2.566 384 A HA 0.196 4.525 4.320 0.015 0.000 0.245 384 A C -1.902 175.700 177.584 0.030 0.000 1.056 384 A CA -0.716 51.349 52.037 0.047 0.000 0.757 384 A CB -0.986 18.036 19.000 0.037 0.000 0.979 384 A HN 0.530 nan 8.150 nan 0.000 0.508 385 P HA 0.156 nan 4.420 nan 0.000 0.262 385 P C 1.096 178.402 177.300 0.010 0.000 1.182 385 P CA 1.551 64.659 63.100 0.012 0.000 0.761 385 P CB 0.611 32.315 31.700 0.007 0.000 0.795 386 G N 1.894 110.699 108.800 0.008 0.000 2.253 386 G HA2 -0.229 3.740 3.960 0.015 0.000 0.251 386 G HA3 -0.229 3.740 3.960 0.015 0.000 0.251 386 G C 0.421 175.327 174.900 0.009 0.000 0.998 386 G CA 0.126 45.231 45.100 0.007 0.000 0.621 386 G HN 0.892 nan 8.290 nan 0.000 0.524 387 A N 0.264 123.092 122.820 0.013 0.000 2.440 387 A HA 0.631 4.960 4.320 0.015 0.000 0.251 387 A C 0.379 177.970 177.584 0.012 0.000 1.089 387 A CA 0.517 52.564 52.037 0.016 0.000 0.779 387 A CB 0.247 19.262 19.000 0.024 0.000 1.022 387 A HN 0.536 nan 8.150 nan 0.000 0.492 388 Q N 2.104 121.909 119.800 0.008 0.000 2.368 388 Q HA 0.362 4.711 4.340 0.015 0.000 0.263 388 Q C -0.742 175.256 176.000 -0.003 0.000 1.009 388 Q CA -0.698 55.105 55.803 -0.000 0.000 0.818 388 Q CB 1.720 30.457 28.738 -0.002 0.000 1.239 388 Q HN 0.635 nan 8.270 nan 0.000 0.464 389 I N 2.949 123.514 120.570 -0.010 0.000 2.618 389 I HA 0.008 4.188 4.170 0.015 0.000 0.284 389 I C 0.315 176.403 176.117 -0.048 0.000 1.146 389 I CA 0.192 61.489 61.300 -0.004 0.000 1.425 389 I CB 0.263 38.275 38.000 0.020 0.000 1.383 389 I HN 0.486 nan 8.210 nan 0.000 0.562 390 Q N 6.264 126.073 119.800 0.015 0.000 2.307 390 Q HA 0.415 4.764 4.340 0.015 0.000 0.262 390 Q C -0.468 175.631 176.000 0.166 0.000 0.961 390 Q CA -0.405 55.416 55.803 0.031 0.000 0.882 390 Q CB 1.686 30.453 28.738 0.049 0.000 1.264 390 Q HN 0.568 nan 8.270 nan 0.000 0.446 391 H N 0.686 119.821 119.070 0.109 0.000 2.508 391 H HA 0.461 5.023 4.556 0.010 0.000 0.344 391 H C 0.008 175.419 175.328 0.140 0.000 1.192 391 H CA -0.839 55.299 56.048 0.149 0.000 1.290 391 H CB 1.624 31.549 29.762 0.271 0.000 1.571 391 H HN 0.405 nan 8.280 nan 0.000 0.555 392 K N 0.132 120.701 120.400 0.282 0.000 2.385 392 K HA 0.597 4.926 4.320 0.015 0.000 0.248 392 K C -1.116 175.641 176.600 0.263 0.000 0.955 392 K CA -0.975 55.443 56.287 0.218 0.000 0.816 392 K CB 2.447 35.036 32.500 0.147 0.000 1.250 392 K HN 0.382 nan 8.250 nan 0.000 0.434 393 S N 0.129 115.988 115.700 0.265 0.000 2.513 393 S HA 0.872 5.351 4.470 0.015 0.000 0.299 393 S C -0.546 174.223 174.600 0.282 0.000 1.087 393 S CA 0.204 58.604 58.200 0.334 0.000 1.012 393 S CB 1.409 64.846 63.200 0.395 0.000 1.044 393 S HN 1.046 nan 8.310 nan 0.000 0.485 394 G N 2.877 111.824 108.800 0.247 0.000 2.441 394 G HA2 0.196 4.165 3.960 0.015 0.000 0.225 394 G HA3 0.196 4.165 3.960 0.015 0.000 0.225 394 G C 0.330 175.270 174.900 0.066 0.000 1.200 394 G CA -0.175 44.974 45.100 0.082 0.000 0.947 394 G HN 0.620 nan 8.290 nan 0.000 0.484 395 I N 0.142 120.765 120.570 0.087 0.000 2.226 395 I HA -0.010 4.170 4.170 0.015 0.000 0.245 395 I C 0.609 176.748 176.117 0.038 0.000 1.100 395 I CA 1.207 62.548 61.300 0.069 0.000 1.374 395 I CB -0.203 37.843 38.000 0.077 0.000 1.057 395 I HN 0.003 nan 8.210 nan 0.000 0.413 396 V N 1.321 121.269 119.914 0.057 0.000 2.326 396 V HA 0.240 4.369 4.120 0.015 0.000 0.281 396 V C 0.079 176.228 176.094 0.091 0.000 1.015 396 V CA -0.510 61.822 62.300 0.054 0.000 0.823 396 V CB 1.087 32.947 31.823 0.060 0.000 1.009 396 V HN 0.118 nan 8.190 nan 0.000 0.436 397 S N 2.821 118.575 115.700 0.090 0.000 2.600 397 S HA 0.796 5.275 4.470 0.015 0.000 0.265 397 S C 0.573 175.334 174.600 0.267 0.000 1.325 397 S CA 0.263 58.572 58.200 0.181 0.000 1.002 397 S CB 1.505 64.784 63.200 0.131 0.000 0.921 397 S HN 1.120 nan 8.310 nan 0.000 0.554 398 G N -0.476 108.459 108.800 0.225 0.000 2.606 398 G HA2 0.527 4.496 3.960 0.015 0.000 0.300 398 G HA3 0.527 4.496 3.960 0.015 0.000 0.300 398 G C -1.915 172.776 174.900 -0.348 0.000 1.360 398 G CA -0.529 44.486 45.100 -0.143 0.000 0.783 398 G HN 0.625 nan 8.290 nan 0.000 0.484 399 V N 0.746 120.374 119.914 -0.477 0.000 2.448 399 V HA 0.334 4.464 4.120 0.015 0.000 0.295 399 V C 1.279 177.321 176.094 -0.086 0.000 1.025 399 V CA -0.262 61.871 62.300 -0.278 0.000 0.859 399 V CB 1.348 32.917 31.823 -0.422 0.000 0.988 399 V HN 0.962 nan 8.190 nan 0.000 0.431 400 Q N 3.715 123.525 119.800 0.017 0.000 2.084 400 Q HA 0.109 4.458 4.340 0.015 0.000 0.202 400 Q C 0.607 176.615 176.000 0.013 0.000 0.978 400 Q CA 1.656 57.473 55.803 0.024 0.000 0.844 400 Q CB 0.268 29.036 28.738 0.049 0.000 0.898 400 Q HN 0.962 nan 8.270 nan 0.000 0.426 401 A N -0.497 122.336 122.820 0.022 0.000 2.599 401 A HA 0.528 4.857 4.320 0.015 0.000 0.294 401 A C -2.063 175.546 177.584 0.042 0.000 1.055 401 A CA -0.677 51.378 52.037 0.030 0.000 0.683 401 A CB 1.350 20.371 19.000 0.034 0.000 1.278 401 A HN 0.176 nan 8.150 nan 0.000 0.412 402 L N 2.402 123.664 121.223 0.066 0.000 2.481 402 L HA 0.491 4.841 4.340 0.015 0.000 0.255 402 L C -2.623 174.314 176.870 0.111 0.000 1.192 402 L CA -1.503 53.383 54.840 0.076 0.000 0.924 402 L CB 1.723 43.824 42.059 0.070 0.000 1.179 402 L HN 0.435 nan 8.230 nan 0.000 0.491 403 P HA 0.205 nan 4.420 nan 0.000 0.276 403 P C -0.924 176.457 177.300 0.134 0.000 1.264 403 P CA 0.191 63.353 63.100 0.104 0.000 0.769 403 P CB 0.784 32.523 31.700 0.066 0.000 0.840 404 L N 4.114 125.461 121.223 0.208 0.000 2.342 404 L HA 0.702 5.051 4.340 0.015 0.000 0.271 404 L C 0.470 177.514 176.870 0.289 0.000 1.008 404 L CA -1.238 53.792 54.840 0.316 0.000 0.818 404 L CB 2.239 44.568 42.059 0.450 0.000 1.296 404 L HN 0.201 nan 8.230 nan 0.000 0.427 405 V N -1.133 118.971 119.914 0.317 0.000 2.962 405 V HA 0.807 4.936 4.120 0.015 0.000 0.313 405 V C -1.547 174.779 176.094 0.387 0.000 1.099 405 V CA -0.591 61.770 62.300 0.101 0.000 0.971 405 V CB 1.751 33.578 31.823 0.005 0.000 1.028 405 V HN 0.967 nan 8.190 nan 0.000 0.430 406 W N 0.847 122.227 121.300 0.134 0.000 3.066 406 W HA 0.731 5.390 4.660 -0.001 0.000 0.330 406 W C -1.590 174.971 176.519 0.071 0.000 1.253 406 W CA -0.720 56.701 57.345 0.127 0.000 1.187 406 W CB 0.919 30.485 29.460 0.178 0.000 1.434 406 W HN 0.681 nan 8.180 nan 0.000 0.572 407 D N 2.106 122.667 120.400 0.269 0.000 2.316 407 D HA 0.321 4.971 4.640 0.015 0.000 0.245 407 D C -1.484 174.969 176.300 0.255 0.000 1.171 407 D CA -2.408 51.682 54.000 0.150 0.000 0.856 407 D CB 1.820 42.689 40.800 0.115 0.000 1.090 407 D HN 0.090 nan 8.370 nan 0.000 0.476 408 P HA -0.032 nan 4.420 nan 0.000 0.225 408 P C 0.735 178.116 177.300 0.134 0.000 1.148 408 P CA 0.744 63.975 63.100 0.217 0.000 0.779 408 P CB 0.237 32.003 31.700 0.110 0.000 0.780 409 A N -0.466 122.411 122.820 0.095 0.000 2.119 409 A HA -0.074 4.255 4.320 0.015 0.000 0.216 409 A C 1.970 179.592 177.584 0.062 0.000 1.152 409 A CA 1.720 53.794 52.037 0.063 0.000 0.708 409 A CB -1.488 17.538 19.000 0.044 0.000 0.805 409 A HN 0.320 nan 8.150 nan 0.000 0.460 410 T N -2.109 112.498 114.554 0.089 0.000 3.107 410 T HA 0.135 4.494 4.350 0.015 0.000 0.249 410 T C 0.842 175.569 174.700 0.044 0.000 1.096 410 T CA 0.694 62.835 62.100 0.069 0.000 1.012 410 T CB -0.880 68.041 68.868 0.088 0.000 0.977 410 T HN 0.483 nan 8.240 nan 0.000 0.527 411 T N -0.686 113.894 114.554 0.043 0.000 2.912 411 T HA 0.510 4.869 4.350 0.015 0.000 0.280 411 T C -0.568 174.113 174.700 -0.031 0.000 0.989 411 T CA -1.002 61.084 62.100 -0.024 0.000 0.995 411 T CB 1.838 70.688 68.868 -0.030 0.000 1.077 411 T HN 0.230 nan 8.240 nan 0.000 0.531 412 K N 0.830 121.189 120.400 -0.069 0.000 2.425 412 K HA 0.610 4.939 4.320 0.015 0.000 0.259 412 K C -0.280 176.285 176.600 -0.059 0.000 0.978 412 K CA -0.780 55.476 56.287 -0.052 0.000 0.883 412 K CB 0.909 33.377 32.500 -0.053 0.000 1.110 412 K HN 0.877 nan 8.250 nan 0.000 0.436 413 A N 3.352 126.151 122.820 -0.035 0.000 2.407 413 A HA 0.187 4.516 4.320 0.015 0.000 0.248 413 A C 0.352 177.919 177.584 -0.028 0.000 1.082 413 A CA -0.486 51.533 52.037 -0.030 0.000 0.785 413 A CB 0.775 19.768 19.000 -0.013 0.000 1.020 413 A HN 0.655 nan 8.150 nan 0.000 0.489 414 V N 0.000 119.898 119.914 -0.027 0.000 2.409 414 V HA 0.000 4.129 4.120 0.015 0.000 0.244 414 V CA 0.000 62.288 62.300 -0.020 0.000 1.235 414 V CB 0.000 31.814 31.823 -0.015 0.000 1.184 414 V HN 0.000 nan 8.190 nan 0.000 0.556