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 3nb8_1_A DATA FIRST_RESID 6 DATA SEQUENCE LSLTNSSLMP TLNPMIQQLA LAIAASWQSL PLKPYQLPED LGYVEGRLEG DATA SEQUENCE EKLVIENRCY QTPQFRKMHL ELAKVGKGLD ILQCVMFPEP LYGLPLFGCD DATA SEQUENCE IVAGPGGVSA AIADLSPTQS DRQLPAAYQK SLAELGQPEF EQQRELPPWG DATA SEQUENCE EIFSEYCLFI RPSNVTEEER FVQRVVDFLQ IHCHQSIVAE PLSEAQTLEH DATA SEQUENCE RQGQIHYCQQ QQKNDKTRRV LEKAFGEAWA ERYMSQVLFD VI 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.907 176.870 0.062 0.000 1.165 6 L CA 0.000 54.908 54.840 0.114 0.000 0.813 6 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 7 S N 0.905 116.641 115.700 0.059 0.000 2.419 7 S HA -0.138 4.332 4.470 0.001 0.000 0.235 7 S C 1.426 176.050 174.600 0.040 0.000 1.019 7 S CA 1.223 59.446 58.200 0.038 0.000 0.982 7 S CB -0.138 63.084 63.200 0.037 0.000 0.789 7 S HN 0.413 nan 8.310 nan 0.000 0.490 8 L N 0.027 121.287 121.223 0.061 0.000 5.051 8 L HA -0.257 4.084 4.340 0.001 0.000 0.432 8 L C 1.854 178.755 176.870 0.051 0.000 1.055 8 L CA 1.008 55.885 54.840 0.061 0.000 1.095 8 L CB -3.020 39.065 42.059 0.044 0.000 1.957 8 L HN 0.687 nan 8.230 nan 0.000 0.727 9 T N -4.365 110.215 114.554 0.044 0.000 2.962 9 T HA -0.127 4.224 4.350 0.001 0.000 0.270 9 T C 1.055 175.778 174.700 0.039 0.000 1.088 9 T CA 1.740 63.862 62.100 0.036 0.000 1.127 9 T CB -0.322 68.564 68.868 0.029 0.000 0.883 9 T HN 0.588 nan 8.240 nan 0.000 0.493 10 N N 0.953 119.682 118.700 0.048 0.000 2.235 10 N HA 0.226 4.966 4.740 0.001 0.000 0.209 10 N C -0.160 175.384 175.510 0.057 0.000 1.122 10 N CA -0.230 52.848 53.050 0.046 0.000 0.845 10 N CB 0.569 39.083 38.487 0.045 0.000 1.004 10 N HN 0.243 nan 8.380 nan 0.000 0.499 11 S N 0.461 116.201 115.700 0.067 0.000 2.510 11 S HA 0.038 4.509 4.470 0.001 0.000 0.279 11 S C 1.489 176.133 174.600 0.072 0.000 1.284 11 S CA -0.484 57.766 58.200 0.083 0.000 1.059 11 S CB 0.554 63.805 63.200 0.086 0.000 0.901 11 S HN 0.394 nan 8.310 nan 0.000 0.491 12 S N 5.512 121.262 115.700 0.084 0.000 2.428 12 S HA 0.008 4.478 4.470 0.001 0.000 0.230 12 S C 1.672 176.326 174.600 0.089 0.000 1.014 12 S CA 0.403 58.647 58.200 0.072 0.000 0.957 12 S CB -0.447 62.785 63.200 0.053 0.000 0.784 12 S HN 0.748 nan 8.310 nan 0.000 0.499 13 L N 0.138 121.429 121.223 0.115 0.000 2.131 13 L HA 0.058 4.398 4.340 0.001 0.000 0.206 13 L C 2.929 179.839 176.870 0.067 0.000 1.087 13 L CA 0.709 55.606 54.840 0.096 0.000 0.767 13 L CB -0.517 41.604 42.059 0.104 0.000 0.917 13 L HN 0.286 nan 8.230 nan 0.000 0.441 14 M N 0.246 119.885 119.600 0.065 0.000 2.088 14 M HA -0.178 4.302 4.480 0.001 0.000 0.256 14 M C -0.193 176.130 176.300 0.037 0.000 1.071 14 M CA 2.345 57.674 55.300 0.049 0.000 1.097 14 M CB -2.094 30.533 32.600 0.046 0.000 1.315 14 M HN 0.055 nan 8.290 nan 0.000 0.406 15 P HA -0.071 nan 4.420 nan 0.000 0.222 15 P C 1.170 178.485 177.300 0.024 0.000 1.147 15 P CA 1.546 64.662 63.100 0.027 0.000 0.790 15 P CB -0.457 31.259 31.700 0.025 0.000 0.780 16 T N -4.947 109.625 114.554 0.029 0.000 3.069 16 T HA 0.216 4.566 4.350 0.001 0.000 0.252 16 T C 0.541 175.255 174.700 0.023 0.000 1.053 16 T CA -0.122 61.993 62.100 0.025 0.000 0.964 16 T CB -0.564 68.322 68.868 0.030 0.000 1.005 16 T HN -0.086 nan 8.240 nan 0.000 0.532 17 L N 2.408 123.647 121.223 0.026 0.000 2.421 17 L HA 0.378 4.718 4.340 0.001 0.000 0.263 17 L C 0.937 177.816 176.870 0.015 0.000 1.122 17 L CA -1.079 53.774 54.840 0.023 0.000 0.804 17 L CB 0.497 42.573 42.059 0.028 0.000 1.150 17 L HN 0.279 nan 8.230 nan 0.000 0.457 18 N N 2.303 121.009 118.700 0.010 0.000 2.225 18 N HA -0.076 4.665 4.740 0.001 0.000 0.257 18 N C -1.969 173.544 175.510 0.005 0.000 1.252 18 N CA -0.728 52.325 53.050 0.003 0.000 0.833 18 N CB 1.273 39.757 38.487 -0.004 0.000 1.068 18 N HN 0.306 nan 8.380 nan 0.000 0.468 19 P HA -0.144 nan 4.420 nan 0.000 0.216 19 P C 1.625 178.930 177.300 0.009 0.000 1.150 19 P CA 1.345 64.449 63.100 0.007 0.000 0.837 19 P CB 0.044 31.747 31.700 0.006 0.000 0.786 20 M N -1.277 118.325 119.600 0.004 0.000 2.132 20 M HA -0.125 4.355 4.480 0.001 0.000 0.263 20 M C 1.884 178.194 176.300 0.018 0.000 1.065 20 M CA 1.843 57.149 55.300 0.009 0.000 1.122 20 M CB -0.578 32.012 32.600 -0.016 0.000 1.365 20 M HN -0.196 nan 8.290 nan 0.000 0.411 21 I N 0.308 120.884 120.570 0.009 0.000 2.208 21 I HA -0.350 3.821 4.170 0.001 0.000 0.245 21 I C 2.424 178.555 176.117 0.023 0.000 1.097 21 I CA 1.601 62.913 61.300 0.020 0.000 1.363 21 I CB -0.522 37.488 38.000 0.017 0.000 1.051 21 I HN 0.472 nan 8.210 nan 0.000 0.413 22 Q N 0.054 119.865 119.800 0.018 0.000 2.061 22 Q HA -0.249 4.092 4.340 0.001 0.000 0.204 22 Q C 2.291 178.298 176.000 0.011 0.000 0.984 22 Q CA 1.290 57.102 55.803 0.016 0.000 0.846 22 Q CB -0.146 28.601 28.738 0.015 0.000 0.902 22 Q HN 0.513 nan 8.270 nan 0.000 0.421 23 Q N 0.323 120.132 119.800 0.015 0.000 2.119 23 Q HA -0.092 4.248 4.340 0.001 0.000 0.201 23 Q C 2.200 178.206 176.000 0.010 0.000 0.972 23 Q CA 0.981 56.792 55.803 0.013 0.000 0.847 23 Q CB -0.102 28.650 28.738 0.022 0.000 0.903 23 Q HN 0.429 nan 8.270 nan 0.000 0.433 24 L N 0.037 121.278 121.223 0.029 0.000 2.056 24 L HA -0.140 4.200 4.340 0.001 0.000 0.207 24 L C 2.456 179.317 176.870 -0.015 0.000 1.078 24 L CA 1.013 55.874 54.840 0.035 0.000 0.749 24 L CB -0.546 41.568 42.059 0.092 0.000 0.901 24 L HN 0.118 nan 8.230 nan 0.000 0.433 25 A N -0.185 122.627 122.820 -0.013 0.000 1.908 25 A HA -0.245 4.075 4.320 0.001 0.000 0.218 25 A C 2.200 179.734 177.584 -0.083 0.000 1.181 25 A CA 1.766 53.776 52.037 -0.045 0.000 0.627 25 A CB -0.728 18.268 19.000 -0.006 0.000 0.818 25 A HN 0.329 nan 8.150 nan 0.000 0.445 26 L N -0.405 120.787 121.223 -0.053 0.000 2.046 26 L HA -0.063 4.278 4.340 0.001 0.000 0.208 26 L C 2.711 179.524 176.870 -0.096 0.000 1.077 26 L CA 2.070 56.874 54.840 -0.061 0.000 0.747 26 L CB -0.590 41.450 42.059 -0.031 0.000 0.896 26 L HN 0.348 nan 8.230 nan 0.000 0.432 27 A N -0.454 122.310 122.820 -0.093 0.000 1.902 27 A HA -0.165 4.155 4.320 0.001 0.000 0.217 27 A C 2.245 179.701 177.584 -0.213 0.000 1.181 27 A CA 2.007 53.975 52.037 -0.115 0.000 0.623 27 A CB -0.811 18.143 19.000 -0.077 0.000 0.818 27 A HN 0.492 nan 8.150 nan 0.000 0.443 28 I N -0.306 120.087 120.570 -0.295 0.000 2.202 28 I HA -0.253 3.917 4.170 0.001 0.000 0.242 28 I C 2.982 178.647 176.117 -0.752 0.000 1.091 28 I CA 1.052 61.994 61.300 -0.595 0.000 1.368 28 I CB -0.335 37.298 38.000 -0.613 0.000 1.058 28 I HN 0.341 nan 8.210 nan 0.000 0.410 29 A N 0.709 123.249 122.820 -0.466 0.000 1.940 29 A HA -0.189 4.131 4.320 0.001 0.000 0.219 29 A C 2.512 179.989 177.584 -0.177 0.000 1.176 29 A CA 1.935 53.797 52.037 -0.292 0.000 0.631 29 A CB -0.855 18.063 19.000 -0.138 0.000 0.814 29 A HN 0.446 nan 8.150 nan 0.000 0.446 30 A N -0.887 121.841 122.820 -0.153 0.000 1.930 30 A HA -0.071 4.249 4.320 0.001 0.000 0.217 30 A C 2.453 179.998 177.584 -0.065 0.000 1.175 30 A CA 2.050 54.037 52.037 -0.084 0.000 0.627 30 A CB -0.856 18.102 19.000 -0.070 0.000 0.815 30 A HN 0.588 nan 8.150 nan 0.000 0.443 31 S N -1.582 114.046 115.700 -0.120 0.000 2.382 31 S HA -0.154 4.316 4.470 0.001 0.000 0.228 31 S C 1.642 176.330 174.600 0.145 0.000 1.027 31 S CA 1.492 59.671 58.200 -0.034 0.000 0.991 31 S CB -0.405 62.722 63.200 -0.122 0.000 0.823 31 S HN 0.715 nan 8.310 nan 0.000 0.469 32 W N 1.715 122.947 121.300 -0.114 0.000 2.658 32 W HA 0.317 4.977 4.660 -0.000 0.000 0.263 32 W C 2.372 178.806 176.519 -0.142 0.000 1.274 32 W CA -0.326 56.936 57.345 -0.138 0.000 1.343 32 W CB -1.280 28.066 29.460 -0.189 0.000 1.106 32 W HN 0.489 nan 8.180 nan 0.000 0.615 33 Q N 0.248 120.101 119.800 0.089 0.000 2.112 33 Q HA -0.165 4.176 4.340 0.001 0.000 0.206 33 Q C 1.476 177.479 176.000 0.005 0.000 0.987 33 Q CA 2.194 58.006 55.803 0.014 0.000 0.858 33 Q CB -0.118 28.619 28.738 -0.001 0.000 0.905 33 Q HN -0.038 nan 8.270 nan 0.000 0.420 34 S N -0.205 115.506 115.700 0.018 0.000 2.557 34 S HA 0.246 4.716 4.470 0.001 0.000 0.223 34 S C 0.191 174.796 174.600 0.007 0.000 0.969 34 S CA -0.344 57.861 58.200 0.009 0.000 0.927 34 S CB 0.249 63.454 63.200 0.009 0.000 0.806 34 S HN 0.224 nan 8.310 nan 0.000 0.489 35 L N 2.654 123.883 121.223 0.011 0.000 2.476 35 L HA 0.245 4.586 4.340 0.001 0.000 0.255 35 L C -1.822 175.039 176.870 -0.015 0.000 1.218 35 L CA -1.713 53.127 54.840 -0.001 0.000 0.819 35 L CB -0.149 41.911 42.059 0.001 0.000 1.119 35 L HN -0.050 nan 8.230 nan 0.000 0.485 36 P HA 0.208 nan 4.420 nan 0.000 0.231 36 P C -0.648 176.647 177.300 -0.008 0.000 1.811 36 P CA -0.030 63.060 63.100 -0.017 0.000 1.051 36 P CB -0.116 31.567 31.700 -0.028 0.000 1.951 37 L N 2.694 123.913 121.223 -0.006 0.000 2.436 37 L HA 0.377 4.718 4.340 0.001 0.000 0.265 37 L C 1.148 178.055 176.870 0.062 0.000 1.168 37 L CA -0.109 54.741 54.840 0.016 0.000 0.815 37 L CB 0.333 42.375 42.059 -0.028 0.000 1.109 37 L HN 0.243 nan 8.230 nan 0.000 0.462 38 K N 1.170 121.639 120.400 0.115 0.000 2.509 38 K HA 0.668 4.988 4.320 0.001 0.000 0.266 38 K C -2.978 173.743 176.600 0.202 0.000 0.987 38 K CA -2.080 54.287 56.287 0.133 0.000 0.868 38 K CB 1.557 34.102 32.500 0.075 0.000 1.421 38 K HN 0.079 nan 8.250 nan 0.000 0.444 39 P HA 0.012 nan 4.420 nan 0.000 0.272 39 P C -1.565 175.778 177.300 0.072 0.000 1.223 39 P CA -0.134 63.023 63.100 0.094 0.000 0.784 39 P CB 0.164 31.891 31.700 0.045 0.000 0.923 40 Y N 1.087 121.303 120.300 -0.140 0.000 2.328 40 Y HA 0.282 4.833 4.550 0.001 0.000 0.333 40 Y C 0.263 176.076 175.900 -0.145 0.000 0.958 40 Y CA -0.899 57.124 58.100 -0.129 0.000 1.167 40 Y CB 1.435 39.799 38.460 -0.159 0.000 1.151 40 Y HN 0.285 nan 8.280 nan 0.000 0.470 41 Q N 6.770 126.443 119.800 -0.213 0.000 2.307 41 Q HA 0.280 4.621 4.340 0.001 0.000 0.261 41 Q C -0.932 175.021 176.000 -0.078 0.000 1.051 41 Q CA -0.231 55.495 55.803 -0.129 0.000 0.911 41 Q CB 0.497 29.137 28.738 -0.162 0.000 1.227 41 Q HN 0.806 nan 8.270 nan 0.000 0.418 42 L N 5.702 126.966 121.223 0.069 0.000 2.476 42 L HA 0.283 4.623 4.340 0.001 0.000 0.255 42 L C -1.900 174.979 176.870 0.015 0.000 1.218 42 L CA -2.089 52.814 54.840 0.105 0.000 0.819 42 L CB 0.011 42.124 42.059 0.091 0.000 1.119 42 L HN 0.579 nan 8.230 nan 0.000 0.485 43 P HA -0.050 nan 4.420 nan 0.000 0.264 43 P C -0.358 176.927 177.300 -0.025 0.000 1.183 43 P CA 0.399 63.477 63.100 -0.037 0.000 0.763 43 P CB 0.247 31.906 31.700 -0.068 0.000 0.807 44 E N 1.047 121.232 120.200 -0.025 0.000 2.883 44 E HA -0.317 4.034 4.350 0.001 0.000 0.271 44 E C 0.038 176.643 176.600 0.008 0.000 1.049 44 E CA 0.688 57.084 56.400 -0.006 0.000 0.817 44 E CB -1.683 28.017 29.700 0.000 0.000 1.407 44 E HN 0.596 nan 8.360 nan 0.000 0.434 45 D N -0.424 119.976 120.400 -0.001 0.000 2.692 45 D HA -0.205 4.435 4.640 0.001 0.000 0.233 45 D C -0.483 175.838 176.300 0.036 0.000 1.172 45 D CA 0.943 54.948 54.000 0.008 0.000 0.636 45 D CB -0.709 40.094 40.800 0.004 0.000 1.028 45 D HN 0.329 nan 8.370 nan 0.000 0.419 46 L N -0.292 120.959 121.223 0.046 0.000 2.485 46 L HA 0.509 4.849 4.340 0.001 0.000 0.275 46 L C 1.446 178.371 176.870 0.091 0.000 1.207 46 L CA 1.596 56.483 54.840 0.078 0.000 0.855 46 L CB 0.998 43.109 42.059 0.088 0.000 1.114 46 L HN 0.182 nan 8.230 nan 0.000 0.485 47 G N 2.820 111.693 108.800 0.121 0.000 2.710 47 G HA2 0.041 4.002 3.960 0.001 0.000 0.198 47 G HA3 0.041 4.002 3.960 0.001 0.000 0.198 47 G C -0.957 174.056 174.900 0.189 0.000 1.797 47 G CA -0.164 45.021 45.100 0.142 0.000 0.759 47 G HN 0.521 nan 8.290 nan 0.000 0.808 48 Y N 0.541 120.896 120.300 0.092 0.000 2.359 48 Y HA 0.553 5.104 4.550 0.001 0.000 0.330 48 Y C -0.214 175.759 175.900 0.120 0.000 1.143 48 Y CA -0.232 57.928 58.100 0.100 0.000 1.318 48 Y CB 1.307 39.815 38.460 0.081 0.000 1.234 48 Y HN 0.260 nan 8.280 nan 0.000 0.522 49 V N 6.424 126.146 119.914 -0.320 0.000 3.012 49 V HA 0.521 4.641 4.120 0.001 0.000 0.307 49 V C -1.583 174.364 176.094 -0.245 0.000 1.166 49 V CA -0.423 61.833 62.300 -0.074 0.000 0.974 49 V CB 2.110 33.996 31.823 0.105 0.000 1.040 49 V HN 0.918 nan 8.190 nan 0.000 0.428 50 E N 3.975 124.209 120.200 0.057 0.000 2.383 50 E HA 0.845 5.195 4.350 0.001 0.000 0.275 50 E C -0.851 175.704 176.600 -0.075 0.000 0.918 50 E CA -0.629 55.773 56.400 0.005 0.000 0.764 50 E CB 2.467 32.174 29.700 0.010 0.000 1.252 50 E HN 1.123 nan 8.360 nan 0.000 0.449 51 G N 1.243 109.681 108.800 -0.604 0.000 2.698 51 G HA2 0.565 4.526 3.960 0.001 0.000 0.293 51 G HA3 0.565 4.526 3.960 0.001 0.000 0.293 51 G C -1.688 172.699 174.900 -0.855 0.000 1.437 51 G CA -0.846 43.592 45.100 -1.103 0.000 0.852 51 G HN 0.496 nan 8.290 nan 0.000 0.499 52 R N 1.065 121.207 120.500 -0.597 0.000 2.668 52 R HA 0.664 5.004 4.340 0.001 0.000 0.272 52 R C -0.793 175.319 176.300 -0.314 0.000 1.019 52 R CA -0.709 55.150 56.100 -0.402 0.000 0.894 52 R CB 1.795 31.947 30.300 -0.246 0.000 1.228 52 R HN 0.476 nan 8.270 nan 0.000 0.460 53 L N 0.819 121.896 121.223 -0.244 0.000 2.806 53 L HA 0.358 4.698 4.340 0.001 0.000 0.203 53 L C 0.991 177.792 176.870 -0.114 0.000 1.435 53 L CA -0.563 54.182 54.840 -0.159 0.000 2.687 53 L CB -0.020 41.956 42.059 -0.138 0.000 2.525 53 L HN 0.566 nan 8.230 nan 0.000 0.963 54 E N 0.297 120.443 120.200 -0.090 0.000 2.472 54 E HA 0.186 4.536 4.350 0.001 0.000 0.196 54 E C 0.500 177.061 176.600 -0.065 0.000 1.033 54 E CA 0.359 56.720 56.400 -0.066 0.000 0.886 54 E CB 0.969 30.640 29.700 -0.048 0.000 0.944 54 E HN 0.584 nan 8.360 nan 0.000 0.492 55 G N 0.400 109.151 108.800 -0.081 0.000 3.407 55 G HA2 0.193 4.153 3.960 0.001 0.000 0.187 55 G HA3 0.193 4.153 3.960 0.001 0.000 0.187 55 G C -0.087 174.761 174.900 -0.086 0.000 1.262 55 G CA -0.422 44.634 45.100 -0.072 0.000 0.808 55 G HN -0.127 nan 8.290 nan 0.000 0.687 56 E N 1.036 121.184 120.200 -0.086 0.000 2.349 56 E HA 0.247 4.597 4.350 0.001 0.000 0.262 56 E C -0.163 176.357 176.600 -0.134 0.000 1.088 56 E CA -0.257 56.090 56.400 -0.090 0.000 0.899 56 E CB 1.470 31.129 29.700 -0.068 0.000 1.044 56 E HN 0.558 nan 8.360 nan 0.000 0.420 57 K N 0.859 121.182 120.400 -0.129 0.000 2.174 57 K HA 0.426 4.747 4.320 0.001 0.000 0.275 57 K C -0.493 176.008 176.600 -0.165 0.000 1.015 57 K CA -0.731 55.448 56.287 -0.180 0.000 0.933 57 K CB 0.853 33.269 32.500 -0.140 0.000 1.025 57 K HN 0.181 nan 8.250 nan 0.000 0.463 58 L N 3.373 124.451 121.223 -0.242 0.000 2.307 58 L HA 0.415 4.756 4.340 0.001 0.000 0.284 58 L C -1.389 175.399 176.870 -0.137 0.000 1.023 58 L CA -0.499 54.245 54.840 -0.160 0.000 0.810 58 L CB 1.811 43.782 42.059 -0.147 0.000 1.231 58 L HN 0.599 nan 8.230 nan 0.000 0.423 59 V N 6.473 126.330 119.914 -0.095 0.000 2.604 59 V HA 0.580 4.701 4.120 0.001 0.000 0.305 59 V C -0.199 175.800 176.094 -0.159 0.000 1.043 59 V CA -0.456 61.743 62.300 -0.168 0.000 0.888 59 V CB 1.841 33.615 31.823 -0.082 0.000 0.995 59 V HN 0.656 nan 8.190 nan 0.000 0.429 60 I N 3.229 123.635 120.570 -0.273 0.000 2.569 60 I HA 0.456 4.626 4.170 0.001 0.000 0.290 60 I C -0.498 175.518 176.117 -0.168 0.000 1.088 60 I CA -0.522 60.700 61.300 -0.129 0.000 1.047 60 I CB 2.501 40.474 38.000 -0.046 0.000 1.237 60 I HN 0.575 nan 8.210 nan 0.000 0.421 61 E N 4.906 125.106 120.200 -0.001 0.000 2.109 61 E HA 0.330 4.680 4.350 0.001 0.000 0.278 61 E C -1.084 175.594 176.600 0.130 0.000 0.954 61 E CA -0.597 55.864 56.400 0.102 0.000 0.779 61 E CB 1.309 31.107 29.700 0.164 0.000 1.093 61 E HN 0.446 nan 8.360 nan 0.000 0.401 62 N N 2.456 121.242 118.700 0.142 0.000 2.426 62 N HA 0.302 5.042 4.740 0.001 0.000 0.275 62 N C -0.876 174.704 175.510 0.117 0.000 1.019 62 N CA -0.431 52.714 53.050 0.159 0.000 0.941 62 N CB 1.135 39.723 38.487 0.169 0.000 1.123 62 N HN 0.172 nan 8.380 nan 0.000 0.486 63 R N 1.386 121.953 120.500 0.113 0.000 2.599 63 R HA 0.696 5.036 4.340 0.001 0.000 0.295 63 R C -1.431 174.778 176.300 -0.152 0.000 0.963 63 R CA -0.665 55.438 56.100 0.006 0.000 0.883 63 R CB 1.731 32.154 30.300 0.205 0.000 1.171 63 R HN 0.464 nan 8.270 nan 0.000 0.450 64 C N 3.581 122.546 119.300 -0.559 0.000 2.701 64 C HA 0.640 5.101 4.460 0.001 0.000 0.336 64 C C -1.558 172.949 174.990 -0.805 0.000 1.123 64 C CA -0.625 58.043 59.018 -0.583 0.000 1.326 64 C CB 0.525 27.960 27.740 -0.509 0.000 1.833 64 C HN 0.875 nan 8.230 nan 0.000 0.473 65 Y N 2.733 122.961 120.300 -0.121 0.000 2.669 65 Y HA 0.738 5.288 4.550 0.000 0.000 0.335 65 Y C -0.133 175.714 175.900 -0.089 0.000 1.116 65 Y CA -0.709 57.348 58.100 -0.071 0.000 1.081 65 Y CB 1.311 39.698 38.460 -0.121 0.000 1.297 65 Y HN 0.724 nan 8.280 nan 0.000 0.484 66 Q N -0.369 119.529 119.800 0.164 0.000 2.462 66 Q HA 0.807 5.147 4.340 0.001 0.000 0.285 66 Q C -1.462 174.589 176.000 0.085 0.000 1.035 66 Q CA -1.094 54.783 55.803 0.123 0.000 0.799 66 Q CB 2.952 31.820 28.738 0.216 0.000 1.452 66 Q HN 0.752 nan 8.270 nan 0.000 0.404 67 T N -3.664 110.934 114.554 0.073 0.000 2.778 67 T HA 0.501 4.851 4.350 0.001 0.000 0.293 67 T C -2.374 172.307 174.700 -0.032 0.000 1.144 67 T CA -1.672 60.436 62.100 0.014 0.000 1.010 67 T CB 1.377 70.247 68.868 0.003 0.000 1.325 67 T HN 0.343 nan 8.240 nan 0.000 0.515 68 P HA 0.020 nan 4.420 nan 0.000 0.220 68 P C 1.110 178.302 177.300 -0.180 0.000 1.148 68 P CA 1.013 64.064 63.100 -0.082 0.000 0.803 68 P CB 0.093 31.735 31.700 -0.097 0.000 0.782 69 Q N -2.240 117.271 119.800 -0.481 0.000 2.391 69 Q HA 0.178 4.518 4.340 0.001 0.000 0.211 69 Q C 0.021 175.567 176.000 -0.756 0.000 0.908 69 Q CA 0.517 55.824 55.803 -0.828 0.000 0.920 69 Q CB 0.043 28.013 28.738 -1.279 0.000 1.056 69 Q HN 0.260 nan 8.270 nan 0.000 0.523 70 F N -0.117 119.791 119.950 -0.071 0.000 2.403 70 F HA 0.393 4.920 4.527 -0.000 0.000 0.355 70 F C 1.145 176.953 175.800 0.014 0.000 1.119 70 F CA -0.966 57.017 58.000 -0.030 0.000 1.007 70 F CB 1.147 40.078 39.000 -0.115 0.000 1.194 70 F HN -0.140 nan 8.300 nan 0.000 0.443 71 R N 2.446 123.081 120.500 0.225 0.000 2.105 71 R HA -0.060 4.280 4.340 0.001 0.000 0.239 71 R C 0.043 176.426 176.300 0.138 0.000 1.135 71 R CA 1.489 57.701 56.100 0.187 0.000 0.967 71 R CB 0.226 30.634 30.300 0.181 0.000 0.861 71 R HN 0.628 nan 8.270 nan 0.000 0.442 72 K N -0.116 120.327 120.400 0.071 0.000 2.561 72 K HA 0.219 4.540 4.320 0.001 0.000 0.254 72 K C -1.661 174.919 176.600 -0.034 0.000 0.942 72 K CA -0.431 55.708 56.287 -0.246 0.000 0.818 72 K CB 1.510 33.716 32.500 -0.491 0.000 1.306 72 K HN -0.023 nan 8.250 nan 0.000 0.435 73 M N 4.975 124.438 119.600 -0.229 0.000 2.006 73 M HA 0.261 4.741 4.480 0.001 0.000 0.314 73 M C -1.008 175.233 176.300 -0.099 0.000 0.926 73 M CA -0.676 54.438 55.300 -0.310 0.000 0.906 73 M CB 1.214 33.262 32.600 -0.920 0.000 1.422 73 M HN 0.447 nan 8.290 nan 0.000 0.397 74 H N 3.079 122.272 119.070 0.205 0.000 2.502 74 H HA 0.520 5.076 4.556 0.001 0.000 0.327 74 H C -1.177 174.425 175.328 0.457 0.000 1.099 74 H CA -0.365 55.839 56.048 0.261 0.000 1.323 74 H CB 2.270 32.137 29.762 0.176 0.000 1.450 74 H HN 0.455 nan 8.280 nan 0.000 0.502 75 L N 3.803 125.321 121.223 0.493 0.000 2.441 75 L HA 0.308 4.648 4.340 0.001 0.000 0.270 75 L C -0.982 176.044 176.870 0.261 0.000 0.973 75 L CA -0.500 54.547 54.840 0.346 0.000 0.842 75 L CB 1.770 43.985 42.059 0.261 0.000 1.239 75 L HN 0.482 nan 8.230 nan 0.000 0.406 76 E N 4.596 124.923 120.200 0.211 0.000 2.171 76 E HA 0.678 5.029 4.350 0.001 0.000 0.271 76 E C -1.314 175.366 176.600 0.132 0.000 0.916 76 E CA -0.140 56.366 56.400 0.176 0.000 0.774 76 E CB 1.940 31.744 29.700 0.175 0.000 1.128 76 E HN 0.567 nan 8.360 nan 0.000 0.403 77 L N 1.975 123.266 121.223 0.115 0.000 2.329 77 L HA 0.905 5.246 4.340 0.001 0.000 0.279 77 L C -0.365 176.547 176.870 0.071 0.000 1.014 77 L CA -0.976 53.917 54.840 0.088 0.000 0.814 77 L CB 1.699 43.809 42.059 0.086 0.000 1.257 77 L HN 0.560 nan 8.230 nan 0.000 0.424 78 A N 3.291 126.145 122.820 0.057 0.000 2.556 78 A HA 0.796 5.116 4.320 0.001 0.000 0.294 78 A C -1.414 176.187 177.584 0.028 0.000 1.091 78 A CA -0.666 51.392 52.037 0.036 0.000 0.704 78 A CB 2.340 21.367 19.000 0.044 0.000 1.300 78 A HN 0.634 nan 8.150 nan 0.000 0.406 79 K N 1.135 121.542 120.400 0.012 0.000 2.501 79 K HA 0.617 4.938 4.320 0.001 0.000 0.252 79 K C -1.919 174.675 176.600 -0.009 0.000 0.934 79 K CA -0.471 55.822 56.287 0.009 0.000 0.797 79 K CB 2.198 34.709 32.500 0.017 0.000 1.270 79 K HN 0.478 nan 8.250 nan 0.000 0.431 80 V N 4.176 124.084 119.914 -0.011 0.000 2.350 80 V HA 0.430 4.550 4.120 0.001 0.000 0.276 80 V C 0.959 177.038 176.094 -0.026 0.000 1.028 80 V CA 0.497 62.780 62.300 -0.029 0.000 0.860 80 V CB 0.285 32.093 31.823 -0.025 0.000 0.990 80 V HN 1.143 nan 8.190 nan 0.000 0.453 81 G N 5.780 114.558 108.800 -0.036 0.000 2.594 81 G HA2 -0.315 3.645 3.960 0.001 0.000 0.297 81 G HA3 -0.315 3.645 3.960 0.001 0.000 0.297 81 G C 0.566 175.458 174.900 -0.013 0.000 1.273 81 G CA 0.781 45.864 45.100 -0.028 0.000 0.974 81 G HN 0.689 nan 8.290 nan 0.000 0.552 82 K N 0.966 121.359 120.400 -0.011 0.000 2.358 82 K HA 0.347 4.668 4.320 0.001 0.000 0.197 82 K C 2.055 178.653 176.600 -0.004 0.000 1.025 82 K CA 0.643 56.927 56.287 -0.004 0.000 1.104 82 K CB 0.597 33.094 32.500 -0.005 0.000 0.855 82 K HN 0.577 nan 8.250 nan 0.000 0.531 83 G N 0.609 109.405 108.800 -0.006 0.000 3.044 83 G HA2 0.159 4.120 3.960 0.001 0.000 0.223 83 G HA3 0.159 4.120 3.960 0.001 0.000 0.223 83 G C -0.346 174.553 174.900 -0.003 0.000 1.123 83 G CA 0.031 45.128 45.100 -0.005 0.000 0.765 83 G HN 0.083 nan 8.290 nan 0.000 0.546 84 L N 0.990 122.212 121.223 -0.001 0.000 2.562 84 L HA 0.548 4.889 4.340 0.001 0.000 0.266 84 L C -2.282 174.593 176.870 0.008 0.000 0.949 84 L CA -0.685 54.157 54.840 0.004 0.000 0.879 84 L CB 2.414 44.475 42.059 0.004 0.000 1.278 84 L HN -0.191 nan 8.230 nan 0.000 0.404 85 D N 5.304 125.711 120.400 0.011 0.000 2.248 85 D HA 0.717 5.357 4.640 0.001 0.000 0.246 85 D C -0.703 175.610 176.300 0.022 0.000 1.027 85 D CA 0.217 54.227 54.000 0.017 0.000 0.853 85 D CB 2.513 43.321 40.800 0.014 0.000 1.243 85 D HN 0.412 nan 8.370 nan 0.000 0.462 86 I N 1.248 121.837 120.570 0.033 0.000 2.619 86 I HA 0.377 4.547 4.170 0.001 0.000 0.292 86 I C -1.047 175.102 176.117 0.054 0.000 1.100 86 I CA -0.896 60.430 61.300 0.043 0.000 1.043 86 I CB 2.663 40.697 38.000 0.056 0.000 1.239 86 I HN 0.054 nan 8.210 nan 0.000 0.420 87 L N 5.558 126.815 121.223 0.057 0.000 2.362 87 L HA 0.571 4.912 4.340 0.001 0.000 0.275 87 L C -1.175 175.748 176.870 0.089 0.000 0.998 87 L CA -0.144 54.739 54.840 0.073 0.000 0.820 87 L CB 1.643 43.742 42.059 0.066 0.000 1.270 87 L HN 0.603 nan 8.230 nan 0.000 0.415 88 Q N 4.561 124.427 119.800 0.109 0.000 2.356 88 Q HA 0.454 4.795 4.340 0.001 0.000 0.270 88 Q C -2.037 174.056 176.000 0.155 0.000 1.058 88 Q CA -0.466 55.409 55.803 0.121 0.000 0.802 88 Q CB 2.373 31.178 28.738 0.112 0.000 1.303 88 Q HN 0.838 nan 8.270 nan 0.000 0.444 89 C N 3.432 122.833 119.300 0.169 0.000 2.701 89 C HA 0.812 5.272 4.460 0.001 0.000 0.336 89 C C -1.468 173.651 174.990 0.215 0.000 1.123 89 C CA -0.196 58.980 59.018 0.264 0.000 1.326 89 C CB 1.058 29.000 27.740 0.337 0.000 1.833 89 C HN 0.611 nan 8.230 nan 0.000 0.473 90 V N 6.899 126.951 119.914 0.232 0.000 2.686 90 V HA 0.518 4.638 4.120 0.001 0.000 0.306 90 V C -0.354 175.772 176.094 0.054 0.000 1.065 90 V CA -0.393 61.905 62.300 -0.003 0.000 0.894 90 V CB 1.955 33.529 31.823 -0.416 0.000 1.004 90 V HN 0.914 nan 8.190 nan 0.000 0.424 91 M N 4.977 124.610 119.600 0.055 0.000 2.055 91 M HA 0.526 5.007 4.480 0.001 0.000 0.347 91 M C -1.263 175.009 176.300 -0.047 0.000 1.123 91 M CA -0.039 55.266 55.300 0.008 0.000 1.035 91 M CB 0.745 33.305 32.600 -0.067 0.000 1.484 91 M HN 0.455 nan 8.290 nan 0.000 0.428 92 F N 5.411 125.442 119.950 0.135 0.000 2.424 92 F HA 0.386 4.914 4.527 0.001 0.000 0.356 92 F C -1.779 174.152 175.800 0.218 0.000 1.110 92 F CA -1.917 56.162 58.000 0.131 0.000 1.161 92 F CB 0.423 39.476 39.000 0.087 0.000 1.115 92 F HN 0.318 nan 8.300 nan 0.000 0.507 93 P HA 0.048 nan 4.420 nan 0.000 0.277 93 P C -0.614 176.812 177.300 0.211 0.000 1.240 93 P CA -0.402 62.893 63.100 0.326 0.000 0.798 93 P CB 0.935 32.780 31.700 0.241 0.000 0.979 94 E N 3.153 123.436 120.200 0.138 0.000 2.299 94 E HA 0.073 4.423 4.350 0.001 0.000 0.272 94 E C -1.588 175.070 176.600 0.097 0.000 1.043 94 E CA -1.481 54.996 56.400 0.128 0.000 0.895 94 E CB 0.219 30.017 29.700 0.164 0.000 1.011 94 E HN 0.296 nan 8.360 nan 0.000 0.432 95 P HA -0.153 nan 4.420 nan 0.000 0.219 95 P C 1.456 178.733 177.300 -0.038 0.000 1.146 95 P CA 0.476 63.608 63.100 0.053 0.000 0.808 95 P CB 0.206 31.959 31.700 0.089 0.000 0.779 96 L N -1.733 119.432 121.223 -0.096 0.000 2.189 96 L HA -0.180 4.160 4.340 0.001 0.000 0.214 96 L C 1.561 178.183 176.870 -0.413 0.000 1.097 96 L CA 1.948 56.625 54.840 -0.271 0.000 0.764 96 L CB -1.053 40.772 42.059 -0.389 0.000 0.900 96 L HN 0.010 nan 8.230 nan 0.000 0.436 97 Y N -0.687 119.531 120.300 -0.137 0.000 2.449 97 Y HA 0.400 4.950 4.550 0.000 0.000 0.254 97 Y C 1.856 177.609 175.900 -0.244 0.000 1.140 97 Y CA 0.184 58.182 58.100 -0.169 0.000 1.272 97 Y CB -0.073 38.274 38.460 -0.188 0.000 1.114 97 Y HN 0.175 nan 8.280 nan 0.000 0.525 98 G N 1.081 109.695 108.800 -0.310 0.000 2.179 98 G HA2 -0.302 3.659 3.960 0.001 0.000 0.257 98 G HA3 -0.302 3.659 3.960 0.001 0.000 0.257 98 G C 0.021 174.704 174.900 -0.360 0.000 1.010 98 G CA 0.126 44.713 45.100 -0.854 0.000 0.736 98 G HN 0.271 nan 8.290 nan 0.000 0.513 99 L N 1.194 122.358 121.223 -0.098 0.000 2.436 99 L HA 0.413 4.753 4.340 0.001 0.000 0.265 99 L C -0.910 175.991 176.870 0.052 0.000 1.168 99 L CA -2.065 52.813 54.840 0.064 0.000 0.815 99 L CB 0.552 42.716 42.059 0.175 0.000 1.109 99 L HN 0.005 nan 8.230 nan 0.000 0.462 100 P HA 0.157 nan 4.420 nan 0.000 0.277 100 P C -1.013 176.273 177.300 -0.023 0.000 1.276 100 P CA -0.455 62.573 63.100 -0.119 0.000 0.788 100 P CB 0.697 32.164 31.700 -0.388 0.000 1.114 101 L N 0.483 121.608 121.223 -0.163 0.000 2.255 101 L HA 0.350 4.691 4.340 0.001 0.000 0.289 101 L C 0.541 177.288 176.870 -0.206 0.000 1.046 101 L CA -0.673 54.025 54.840 -0.237 0.000 0.816 101 L CB -0.171 41.496 42.059 -0.654 0.000 1.197 101 L HN 0.258 nan 8.230 nan 0.000 0.427 102 F N 2.964 122.748 119.950 -0.277 0.000 2.456 102 F HA 0.601 5.129 4.527 0.001 0.000 0.358 102 F C 0.683 176.453 175.800 -0.049 0.000 1.095 102 F CA 0.020 57.894 58.000 -0.210 0.000 1.216 102 F CB 0.716 39.600 39.000 -0.194 0.000 1.125 102 F HN 0.399 nan 8.300 nan 0.000 0.549 103 G N 3.736 111.968 108.800 -0.947 0.000 2.696 103 G HA2 0.598 4.558 3.960 0.001 0.000 0.295 103 G HA3 0.598 4.558 3.960 0.001 0.000 0.295 103 G C -1.980 172.492 174.900 -0.713 0.000 1.398 103 G CA -0.553 44.201 45.100 -0.576 0.000 0.920 103 G HN 1.158 nan 8.290 nan 0.000 0.492 104 C N -0.323 118.782 119.300 -0.324 0.000 3.170 104 C HA 0.892 5.353 4.460 0.001 0.000 0.319 104 C C -1.555 173.449 174.990 0.023 0.000 1.260 104 C CA -1.062 57.891 59.018 -0.108 0.000 1.374 104 C CB 1.533 29.281 27.740 0.012 0.000 1.739 104 C HN 0.744 nan 8.230 nan 0.000 0.479 105 D N 1.026 121.447 120.400 0.036 0.000 2.936 105 D HA 0.743 5.384 4.640 0.001 0.000 0.238 105 D C -1.047 175.265 176.300 0.020 0.000 1.248 105 D CA -0.220 53.806 54.000 0.043 0.000 0.903 105 D CB 1.383 42.202 40.800 0.032 0.000 1.544 105 D HN 0.644 nan 8.370 nan 0.000 0.543 106 I N 3.163 123.745 120.570 0.020 0.000 2.498 106 I HA 0.479 4.650 4.170 0.001 0.000 0.290 106 I C -0.632 175.481 176.117 -0.008 0.000 1.032 106 I CA -0.929 60.354 61.300 -0.029 0.000 1.073 106 I CB 1.545 39.525 38.000 -0.033 0.000 1.251 106 I HN 0.161 nan 8.210 nan 0.000 0.426 107 V N 4.480 124.382 119.914 -0.020 0.000 2.531 107 V HA 0.869 4.989 4.120 0.001 0.000 0.301 107 V C -0.049 176.035 176.094 -0.017 0.000 1.034 107 V CA -0.512 61.789 62.300 0.001 0.000 0.865 107 V CB 1.880 33.717 31.823 0.023 0.000 0.995 107 V HN 0.929 nan 8.190 nan 0.000 0.424 108 A N 3.108 125.922 122.820 -0.011 0.000 2.475 108 A HA 0.999 5.319 4.320 0.001 0.000 0.301 108 A C -0.056 177.524 177.584 -0.008 0.000 1.059 108 A CA -0.040 51.986 52.037 -0.018 0.000 0.710 108 A CB 2.040 21.027 19.000 -0.022 0.000 1.288 108 A HN 1.120 nan 8.150 nan 0.000 0.408 109 G N -0.049 108.744 108.800 -0.010 0.000 2.932 109 G HA2 0.604 4.564 3.960 0.001 0.000 0.283 109 G HA3 0.604 4.564 3.960 0.001 0.000 0.283 109 G C -2.021 172.874 174.900 -0.008 0.000 1.336 109 G CA -1.462 43.634 45.100 -0.006 0.000 1.056 109 G HN 0.366 nan 8.290 nan 0.000 0.522 110 P HA -0.062 nan 4.420 nan 0.000 0.216 110 P C 1.804 179.099 177.300 -0.008 0.000 1.150 110 P CA 1.698 64.794 63.100 -0.006 0.000 0.843 110 P CB 0.142 31.838 31.700 -0.005 0.000 0.787 111 G N -2.035 106.759 108.800 -0.010 0.000 2.848 111 G HA2 0.367 4.328 3.960 0.001 0.000 0.208 111 G HA3 0.367 4.328 3.960 0.001 0.000 0.208 111 G C 0.680 175.571 174.900 -0.016 0.000 1.152 111 G CA 0.488 45.581 45.100 -0.012 0.000 0.789 111 G HN 0.634 nan 8.290 nan 0.000 0.531 112 G N -1.544 107.245 108.800 -0.018 0.000 2.373 112 G HA2 0.044 4.004 3.960 0.001 0.000 0.634 112 G HA3 0.044 4.004 3.960 0.001 0.000 0.634 112 G C -0.739 174.140 174.900 -0.035 0.000 1.267 112 G CA -0.468 44.617 45.100 -0.025 0.000 1.008 112 G HN 0.602 nan 8.290 nan 0.000 0.497 113 V N 1.681 121.563 119.914 -0.053 0.000 2.521 113 V HA 0.397 4.517 4.120 0.001 0.000 0.286 113 V C 1.826 177.875 176.094 -0.075 0.000 1.034 113 V CA 1.080 63.335 62.300 -0.075 0.000 1.045 113 V CB 0.990 32.740 31.823 -0.122 0.000 0.974 113 V HN 1.540 nan 8.190 nan 0.000 0.480 114 S N 3.777 119.444 115.700 -0.055 0.000 2.421 114 S HA 0.353 4.823 4.470 0.001 0.000 0.224 114 S C 0.709 175.284 174.600 -0.041 0.000 1.035 114 S CA 0.405 58.580 58.200 -0.042 0.000 0.953 114 S CB 0.300 63.493 63.200 -0.013 0.000 0.810 114 S HN 1.123 nan 8.310 nan 0.000 0.497 115 A N 0.380 123.181 122.820 -0.032 0.000 2.427 115 A HA 0.853 5.173 4.320 0.001 0.000 0.298 115 A C -0.777 176.756 177.584 -0.084 0.000 1.036 115 A CA -0.304 51.753 52.037 0.034 0.000 0.701 115 A CB 1.565 20.658 19.000 0.156 0.000 1.250 115 A HN 1.045 nan 8.150 nan 0.000 0.412 116 A N 2.289 125.020 122.820 -0.147 0.000 2.385 116 A HA 0.741 5.062 4.320 0.001 0.000 0.290 116 A C -1.223 176.298 177.584 -0.104 0.000 1.094 116 A CA -0.218 51.567 52.037 -0.420 0.000 0.729 116 A CB 0.385 18.640 19.000 -1.242 0.000 1.194 116 A HN 0.734 nan 8.150 nan 0.000 0.442 117 I N 1.606 122.203 120.570 0.045 0.000 2.465 117 I HA 0.760 4.931 4.170 0.001 0.000 0.291 117 I C 0.256 176.463 176.117 0.150 0.000 1.014 117 I CA -0.088 61.236 61.300 0.039 0.000 1.093 117 I CB 2.213 40.036 38.000 -0.295 0.000 1.267 117 I HN 0.821 nan 8.210 nan 0.000 0.431 118 A N 3.700 126.582 122.820 0.105 0.000 2.520 118 A HA 0.856 5.176 4.320 0.001 0.000 0.298 118 A C -1.698 175.945 177.584 0.098 0.000 1.051 118 A CA -0.397 51.655 52.037 0.024 0.000 0.690 118 A CB 1.808 20.782 19.000 -0.043 0.000 1.281 118 A HN 0.603 nan 8.150 nan 0.000 0.402 119 D N 0.061 120.459 120.400 -0.003 0.000 2.622 119 D HA 0.531 5.172 4.640 0.001 0.000 0.255 119 D C -1.698 174.502 176.300 -0.168 0.000 1.246 119 D CA -0.291 53.706 54.000 -0.004 0.000 0.795 119 D CB 1.349 42.177 40.800 0.047 0.000 1.369 119 D HN 0.401 nan 8.370 nan 0.000 0.425 120 L N 1.983 123.042 121.223 -0.274 0.000 2.295 120 L HA 0.504 4.844 4.340 0.001 0.000 0.281 120 L C -0.358 176.442 176.870 -0.117 0.000 1.018 120 L CA -0.467 54.224 54.840 -0.248 0.000 0.841 120 L CB 1.470 43.311 42.059 -0.364 0.000 1.218 120 L HN 0.198 nan 8.230 nan 0.000 0.424 121 S N 4.454 120.118 115.700 -0.060 0.000 2.541 121 S HA 0.513 4.983 4.470 0.001 0.000 0.283 121 S C -2.360 172.221 174.600 -0.032 0.000 1.196 121 S CA -1.213 57.014 58.200 0.045 0.000 1.062 121 S CB 1.339 64.652 63.200 0.189 0.000 1.009 121 S HN 0.344 nan 8.310 nan 0.000 0.502 122 P HA 0.198 nan 4.420 nan 0.000 0.274 122 P C 0.333 177.653 177.300 0.034 0.000 1.231 122 P CA -0.246 62.862 63.100 0.014 0.000 0.790 122 P CB 0.643 32.365 31.700 0.037 0.000 0.951 123 T N -2.976 111.614 114.554 0.061 0.000 2.975 123 T HA 0.111 4.461 4.350 0.001 0.000 0.261 123 T C 0.689 175.373 174.700 -0.026 0.000 0.984 123 T CA -0.033 62.122 62.100 0.092 0.000 0.911 123 T CB -0.204 68.800 68.868 0.227 0.000 1.127 123 T HN 0.299 nan 8.240 nan 0.000 0.514 124 Q N 2.040 121.806 119.800 -0.057 0.000 2.421 124 Q HA 0.280 4.621 4.340 0.001 0.000 0.255 124 Q C 1.416 177.345 176.000 -0.118 0.000 1.013 124 Q CA 0.208 55.904 55.803 -0.179 0.000 0.895 124 Q CB 1.013 29.714 28.738 -0.062 0.000 1.271 124 Q HN 0.513 nan 8.270 nan 0.000 0.460 125 S N 0.487 116.106 115.700 -0.136 0.000 2.447 125 S HA -0.151 4.320 4.470 0.001 0.000 0.233 125 S C 1.029 175.589 174.600 -0.066 0.000 1.006 125 S CA 1.317 59.460 58.200 -0.095 0.000 0.957 125 S CB -0.093 63.051 63.200 -0.092 0.000 0.773 125 S HN 0.801 nan 8.310 nan 0.000 0.507 126 D N 1.083 121.453 120.400 -0.049 0.000 2.363 126 D HA -0.030 4.611 4.640 0.001 0.000 0.226 126 D C 0.799 177.090 176.300 -0.016 0.000 1.020 126 D CA 0.053 54.036 54.000 -0.027 0.000 0.892 126 D CB -0.727 40.066 40.800 -0.013 0.000 0.900 126 D HN 0.514 nan 8.370 nan 0.000 0.531 127 R N -1.488 119.002 120.500 -0.017 0.000 3.951 127 R HA -0.141 4.200 4.340 0.001 0.000 0.352 127 R C -0.526 175.787 176.300 0.021 0.000 1.178 127 R CA 0.795 56.896 56.100 0.001 0.000 0.949 127 R CB -1.731 28.566 30.300 -0.005 0.000 1.452 127 R HN 0.322 nan 8.270 nan 0.000 0.540 128 Q N 0.710 120.527 119.800 0.028 0.000 2.235 128 Q HA 0.432 4.773 4.340 0.001 0.000 0.256 128 Q C 0.480 176.519 176.000 0.066 0.000 0.951 128 Q CA -0.668 55.168 55.803 0.055 0.000 0.890 128 Q CB 1.303 30.075 28.738 0.057 0.000 1.279 128 Q HN 0.174 nan 8.270 nan 0.000 0.444 129 L N 2.717 123.998 121.223 0.096 0.000 2.452 129 L HA 0.204 4.544 4.340 0.001 0.000 0.267 129 L C -1.923 175.008 176.870 0.101 0.000 1.188 129 L CA -1.629 53.246 54.840 0.058 0.000 0.821 129 L CB -0.007 42.101 42.059 0.082 0.000 1.102 129 L HN 0.268 nan 8.230 nan 0.000 0.470 130 P HA -0.052 nan 4.420 nan 0.000 0.268 130 P C 0.021 177.449 177.300 0.213 0.000 1.208 130 P CA 0.066 63.276 63.100 0.184 0.000 0.777 130 P CB 0.618 32.472 31.700 0.256 0.000 0.875 131 A N 3.078 125.995 122.820 0.160 0.000 1.917 131 A HA -0.237 4.084 4.320 0.001 0.000 0.219 131 A C 2.148 179.810 177.584 0.129 0.000 1.182 131 A CA 2.431 54.547 52.037 0.131 0.000 0.633 131 A CB -1.765 17.292 19.000 0.096 0.000 0.819 131 A HN 0.571 nan 8.150 nan 0.000 0.448 132 A N -1.851 121.048 122.820 0.131 0.000 1.969 132 A HA -0.029 4.292 4.320 0.001 0.000 0.218 132 A C 2.052 179.651 177.584 0.024 0.000 1.169 132 A CA 1.473 53.546 52.037 0.060 0.000 0.635 132 A CB -0.710 18.301 19.000 0.018 0.000 0.810 132 A HN 0.599 nan 8.150 nan 0.000 0.445 133 Y N 0.117 120.428 120.300 0.018 0.000 2.200 133 Y HA -0.206 4.344 4.550 0.000 0.000 0.290 133 Y C 2.784 178.617 175.900 -0.111 0.000 1.137 133 Y CA 1.853 59.928 58.100 -0.041 0.000 1.163 133 Y CB -0.369 38.068 38.460 -0.039 0.000 0.988 133 Y HN 0.393 nan 8.280 nan 0.000 0.518 134 Q N 0.272 120.154 119.800 0.137 0.000 2.096 134 Q HA -0.236 4.105 4.340 0.001 0.000 0.204 134 Q C 2.053 178.088 176.000 0.058 0.000 0.982 134 Q CA 1.792 57.657 55.803 0.104 0.000 0.850 134 Q CB -0.228 28.624 28.738 0.190 0.000 0.901 134 Q HN 0.486 nan 8.270 nan 0.000 0.422 135 K N 0.109 120.542 120.400 0.054 0.000 2.026 135 K HA -0.071 4.249 4.320 0.001 0.000 0.208 135 K C 2.335 178.936 176.600 0.002 0.000 1.048 135 K CA 1.464 57.772 56.287 0.035 0.000 0.929 135 K CB -0.064 32.454 32.500 0.030 0.000 0.713 135 K HN -0.031 nan 8.250 nan 0.000 0.439 136 S N 1.190 116.871 115.700 -0.032 0.000 2.383 136 S HA -0.017 4.454 4.470 0.001 0.000 0.227 136 S C 1.906 176.478 174.600 -0.046 0.000 1.026 136 S CA 0.880 59.051 58.200 -0.049 0.000 0.981 136 S CB -0.153 62.993 63.200 -0.090 0.000 0.818 136 S HN 0.157 nan 8.310 nan 0.000 0.472 137 L N 1.113 122.269 121.223 -0.112 0.000 2.056 137 L HA -0.092 4.249 4.340 0.001 0.000 0.207 137 L C 2.770 179.631 176.870 -0.015 0.000 1.078 137 L CA 1.109 55.848 54.840 -0.167 0.000 0.749 137 L CB -0.665 40.981 42.059 -0.688 0.000 0.901 137 L HN 0.305 nan 8.230 nan 0.000 0.433 138 A N -0.313 122.530 122.820 0.038 0.000 1.908 138 A HA -0.212 4.109 4.320 0.001 0.000 0.218 138 A C 2.147 179.778 177.584 0.079 0.000 1.181 138 A CA 1.513 53.623 52.037 0.122 0.000 0.627 138 A CB -0.401 18.673 19.000 0.123 0.000 0.818 138 A HN 0.343 nan 8.150 nan 0.000 0.445 139 E N 0.024 120.250 120.200 0.044 0.000 2.331 139 E HA -0.141 4.210 4.350 0.001 0.000 0.199 139 E C 1.853 178.473 176.600 0.032 0.000 1.008 139 E CA 0.687 57.105 56.400 0.029 0.000 0.843 139 E CB -0.362 29.343 29.700 0.009 0.000 0.761 139 E HN 0.727 nan 8.360 nan 0.000 0.507 140 L N -0.324 120.928 121.223 0.049 0.000 2.217 140 L HA -0.003 4.338 4.340 0.001 0.000 0.211 140 L C 1.273 178.173 176.870 0.050 0.000 1.107 140 L CA 0.634 55.506 54.840 0.053 0.000 0.783 140 L CB -0.669 41.443 42.059 0.089 0.000 0.919 140 L HN 0.135 nan 8.230 nan 0.000 0.442 141 G N -0.942 107.899 108.800 0.068 0.000 2.787 141 G HA2 -0.146 3.814 3.960 0.001 0.000 0.685 141 G HA3 -0.146 3.814 3.960 0.001 0.000 0.685 141 G C -0.320 174.620 174.900 0.068 0.000 1.437 141 G CA -0.327 44.807 45.100 0.057 0.000 0.872 141 G HN 0.433 nan 8.290 nan 0.000 0.566 142 Q N 1.697 121.527 119.800 0.051 0.000 2.295 142 Q HA 0.668 5.008 4.340 0.001 0.000 0.259 142 Q C -1.052 174.944 176.000 -0.006 0.000 0.976 142 Q CA -0.635 55.200 55.803 0.054 0.000 0.923 142 Q CB 0.228 nan 28.738 nan 0.000 1.185 142 Q HN 0.986 nan 8.270 nan 0.000 0.410 143 P HA 0.342 nan 4.420 nan 0.000 0.281 143 P C -0.925 176.203 177.300 -0.287 0.000 1.249 143 P CA -0.455 62.523 63.100 -0.202 0.000 0.810 143 P CB 1.131 32.706 31.700 -0.210 0.000 1.008 144 E N 1.920 121.851 120.200 -0.448 0.000 2.156 144 E HA 0.438 4.789 4.350 0.001 0.000 0.279 144 E C -0.799 175.462 176.600 -0.565 0.000 0.965 144 E CA -0.218 55.990 56.400 -0.321 0.000 0.789 144 E CB 1.001 30.588 29.700 -0.187 0.000 1.098 144 E HN 0.411 nan 8.360 nan 0.000 0.397 145 F N 0.468 120.433 119.950 0.025 0.000 2.569 145 F HA 0.212 4.739 4.527 -0.001 0.000 0.312 145 F C 1.463 177.263 175.800 0.000 0.000 1.109 145 F CA -0.657 57.356 58.000 0.021 0.000 0.919 145 F CB 1.988 41.011 39.000 0.039 0.000 1.211 145 F HN 0.365 nan 8.300 nan 0.000 0.446 146 E N 0.908 121.223 120.200 0.191 0.000 2.152 146 E HA -0.095 4.255 4.350 0.001 0.000 0.192 146 E C -0.100 176.532 176.600 0.053 0.000 0.983 146 E CA 0.890 57.342 56.400 0.087 0.000 0.818 146 E CB 0.163 29.898 29.700 0.059 0.000 0.758 146 E HN 0.557 nan 8.360 nan 0.000 0.467 147 Q N 1.297 121.123 119.800 0.043 0.000 2.788 147 Q HA 0.213 4.553 4.340 0.001 0.000 0.261 147 Q C -0.975 174.974 176.000 -0.086 0.000 1.029 147 Q CA -0.196 55.588 55.803 -0.033 0.000 0.848 147 Q CB 1.257 29.962 28.738 -0.056 0.000 1.185 147 Q HN 0.133 nan 8.270 nan 0.000 0.482 148 Q N 1.271 121.033 119.800 -0.064 0.000 2.354 148 Q HA 0.349 4.689 4.340 0.001 0.000 0.244 148 Q C -0.283 175.566 176.000 -0.252 0.000 0.969 148 Q CA 0.205 55.937 55.803 -0.118 0.000 0.885 148 Q CB 1.120 29.846 28.738 -0.020 0.000 1.241 148 Q HN 0.263 nan 8.270 nan 0.000 0.461 149 R N 1.092 121.316 120.500 -0.460 0.000 2.670 149 R HA 0.306 4.646 4.340 0.001 0.000 0.289 149 R C -0.798 175.231 176.300 -0.452 0.000 0.965 149 R CA -0.843 54.831 56.100 -0.710 0.000 0.899 149 R CB 1.641 30.988 30.300 -1.589 0.000 1.173 149 R HN 0.487 nan 8.270 nan 0.000 0.456 150 E N 2.843 122.927 120.200 -0.194 0.000 2.283 150 E HA 0.150 4.500 4.350 0.001 0.000 0.278 150 E C -0.031 176.689 176.600 0.199 0.000 1.027 150 E CA -0.399 56.010 56.400 0.014 0.000 0.843 150 E CB 1.263 30.959 29.700 -0.006 0.000 1.062 150 E HN 0.334 nan 8.360 nan 0.000 0.401 151 L N 4.955 126.304 121.223 0.209 0.000 2.461 151 L HA 0.113 4.454 4.340 0.001 0.000 0.272 151 L C -1.620 175.203 176.870 -0.078 0.000 1.197 151 L CA -1.314 53.566 54.840 0.066 0.000 0.836 151 L CB -0.090 41.938 42.059 -0.052 0.000 1.105 151 L HN 0.272 nan 8.230 nan 0.000 0.477 152 P HA 0.166 nan 4.420 nan 0.000 0.274 152 P C -2.321 174.782 177.300 -0.328 0.000 1.256 152 P CA -1.452 61.498 63.100 -0.249 0.000 0.795 152 P CB 0.087 31.614 31.700 -0.288 0.000 1.038 153 P HA -0.138 nan 4.420 nan 0.000 0.216 153 P C 1.610 178.862 177.300 -0.080 0.000 1.153 153 P CA 1.608 64.663 63.100 -0.075 0.000 0.858 153 P CB -0.563 31.146 31.700 0.016 0.000 0.789 154 W N -0.682 120.584 121.300 -0.058 0.000 2.468 154 W HA 0.056 4.718 4.660 0.003 0.000 0.262 154 W C 1.285 177.689 176.519 -0.192 0.000 1.241 154 W CA 0.715 57.979 57.345 -0.135 0.000 1.232 154 W CB -2.022 27.336 29.460 -0.171 0.000 1.124 154 W HN -0.077 nan 8.180 nan 0.000 0.597 155 G N 2.204 110.585 108.800 -0.698 0.000 2.882 155 G HA2 -0.215 3.746 3.960 0.001 0.000 0.206 155 G HA3 -0.215 3.746 3.960 0.001 0.000 0.206 155 G C 1.240 176.004 174.900 -0.227 0.000 1.155 155 G CA 0.703 45.464 45.100 -0.565 0.000 0.800 155 G HN 0.480 nan 8.290 nan 0.000 0.524 156 E N 1.097 121.202 120.200 -0.158 0.000 2.267 156 E HA -0.242 4.109 4.350 0.001 0.000 0.197 156 E C 2.191 178.743 176.600 -0.080 0.000 0.998 156 E CA 1.238 57.599 56.400 -0.065 0.000 0.830 156 E CB -0.665 29.029 29.700 -0.010 0.000 0.751 156 E HN 0.635 nan 8.360 nan 0.000 0.491 157 I N -2.032 118.404 120.570 -0.223 0.000 2.700 157 I HA -0.003 4.168 4.170 0.001 0.000 0.261 157 I C 0.343 176.327 176.117 -0.221 0.000 1.219 157 I CA 0.272 61.434 61.300 -0.230 0.000 1.463 157 I CB -0.487 37.273 38.000 -0.400 0.000 1.092 157 I HN -0.144 nan 8.210 nan 0.000 0.452 158 F N 2.464 122.426 119.950 0.019 0.000 2.382 158 F HA 0.272 4.799 4.527 -0.001 0.000 0.331 158 F C 1.533 177.344 175.800 0.019 0.000 1.121 158 F CA -0.671 57.343 58.000 0.024 0.000 1.183 158 F CB 0.832 39.808 39.000 -0.039 0.000 1.207 158 F HN 0.045 nan 8.300 nan 0.000 0.555 159 S N 0.788 116.628 115.700 0.235 0.000 2.617 159 S HA 0.037 4.508 4.470 0.001 0.000 0.259 159 S C 1.010 175.640 174.600 0.050 0.000 1.301 159 S CA -0.220 58.058 58.200 0.131 0.000 0.984 159 S CB 0.778 64.100 63.200 0.203 0.000 0.954 159 S HN 0.808 nan 8.310 nan 0.000 0.572 160 E N -0.198 119.926 120.200 -0.127 0.000 2.409 160 E HA -0.149 4.202 4.350 0.001 0.000 0.198 160 E C 0.489 176.918 176.600 -0.284 0.000 1.024 160 E CA 0.957 57.208 56.400 -0.249 0.000 0.861 160 E CB -0.589 28.885 29.700 -0.376 0.000 0.788 160 E HN 0.849 nan 8.360 nan 0.000 0.521 161 Y N 0.531 120.871 120.300 0.066 0.000 2.466 161 Y HA 0.158 4.711 4.550 0.005 0.000 0.272 161 Y C 1.168 177.161 175.900 0.156 0.000 1.169 161 Y CA -0.872 57.287 58.100 0.098 0.000 1.285 161 Y CB -0.306 38.162 38.460 0.014 0.000 1.078 161 Y HN 0.115 nan 8.280 nan 0.000 0.523 162 C N 2.701 122.126 119.300 0.208 0.000 2.642 162 C HA 0.235 4.696 4.460 0.001 0.000 0.420 162 C C 0.433 175.533 174.990 0.183 0.000 1.349 162 C CA -0.752 58.360 59.018 0.157 0.000 1.821 162 C CB -1.274 26.495 27.740 0.048 0.000 2.637 162 C HN 0.303 nan 8.230 nan 0.000 0.605 163 L N 6.522 127.863 121.223 0.196 0.000 2.307 163 L HA 0.554 4.894 4.340 0.001 0.000 0.282 163 L C -0.199 176.796 176.870 0.209 0.000 1.051 163 L CA -0.131 54.833 54.840 0.206 0.000 0.804 163 L CB 0.883 43.062 42.059 0.200 0.000 1.197 163 L HN 0.725 nan 8.230 nan 0.000 0.431 164 F N 6.154 126.084 119.950 -0.033 0.000 3.051 164 F HA 0.564 5.091 4.527 -0.001 0.000 0.363 164 F C -0.806 174.922 175.800 -0.120 0.000 1.257 164 F CA -0.834 57.107 58.000 -0.099 0.000 1.126 164 F CB 0.950 39.870 39.000 -0.133 0.000 1.476 164 F HN 0.412 nan 8.300 nan 0.000 0.576 165 I N 2.198 122.715 120.570 -0.088 0.000 3.095 165 I HA 0.583 4.753 4.170 0.001 0.000 0.310 165 I C -1.685 174.268 176.117 -0.273 0.000 1.196 165 I CA -1.313 59.812 61.300 -0.291 0.000 0.985 165 I CB 2.366 40.117 38.000 -0.414 0.000 1.250 165 I HN 0.607 nan 8.210 nan 0.000 0.446 166 R N 3.364 123.718 120.500 -0.244 0.000 2.215 166 R HA 0.540 4.881 4.340 0.001 0.000 0.336 166 R C -2.680 173.524 176.300 -0.161 0.000 0.996 166 R CA -1.632 54.359 56.100 -0.182 0.000 0.847 166 R CB 1.150 31.367 30.300 -0.137 0.000 1.127 166 R HN 0.405 nan 8.270 nan 0.000 0.465 167 P HA -0.025 nan 4.420 nan 0.000 0.268 167 P C -0.029 177.249 177.300 -0.036 0.000 1.204 167 P CA 0.196 63.231 63.100 -0.107 0.000 0.768 167 P CB 1.231 32.852 31.700 -0.132 0.000 0.842 168 S N 1.609 117.322 115.700 0.021 0.000 2.503 168 S HA 0.093 4.563 4.470 0.001 0.000 0.215 168 S C 0.512 175.123 174.600 0.018 0.000 1.003 168 S CA 0.163 58.373 58.200 0.017 0.000 0.910 168 S CB -0.684 62.536 63.200 0.033 0.000 0.790 168 S HN 0.623 nan 8.310 nan 0.000 0.514 169 N N -1.369 117.349 118.700 0.031 0.000 3.261 169 N HA 0.266 5.007 4.740 0.001 0.000 0.248 169 N C 0.126 175.657 175.510 0.035 0.000 1.498 169 N CA -0.482 52.584 53.050 0.026 0.000 0.884 169 N CB 0.620 39.124 38.487 0.028 0.000 1.428 169 N HN -0.181 nan 8.380 nan 0.000 0.517 170 V N 0.034 119.965 119.914 0.028 0.000 2.407 170 V HA -0.203 3.918 4.120 0.001 0.000 0.248 170 V C 1.950 178.074 176.094 0.050 0.000 1.055 170 V CA 2.545 64.865 62.300 0.032 0.000 1.049 170 V CB -1.114 30.722 31.823 0.022 0.000 0.662 170 V HN 0.863 nan 8.190 nan 0.000 0.455 171 T N -0.395 114.189 114.554 0.049 0.000 2.720 171 T HA -0.233 4.118 4.350 0.001 0.000 0.268 171 T C 1.800 176.562 174.700 0.103 0.000 1.037 171 T CA 1.795 63.929 62.100 0.056 0.000 1.144 171 T CB -0.235 68.654 68.868 0.035 0.000 0.864 171 T HN 0.597 nan 8.240 nan 0.000 0.444 172 E N 0.696 120.981 120.200 0.142 0.000 2.106 172 E HA -0.116 4.234 4.350 0.001 0.000 0.192 172 E C 2.378 179.150 176.600 0.287 0.000 0.984 172 E CA 0.835 57.411 56.400 0.293 0.000 0.806 172 E CB -0.081 29.808 29.700 0.315 0.000 0.750 172 E HN 0.614 nan 8.360 nan 0.000 0.458 173 E N 0.965 121.249 120.200 0.140 0.000 2.058 173 E HA -0.215 4.135 4.350 0.001 0.000 0.194 173 E C 1.998 178.697 176.600 0.165 0.000 0.997 173 E CA 1.112 57.572 56.400 0.100 0.000 0.801 173 E CB -0.052 29.671 29.700 0.038 0.000 0.746 173 E HN 0.312 nan 8.360 nan 0.000 0.450 174 E N 0.398 120.676 120.200 0.131 0.000 2.106 174 E HA -0.162 4.188 4.350 0.001 0.000 0.192 174 E C 2.178 178.857 176.600 0.132 0.000 0.984 174 E CA 0.420 56.886 56.400 0.109 0.000 0.806 174 E CB -0.064 29.675 29.700 0.065 0.000 0.750 174 E HN 0.104 nan 8.360 nan 0.000 0.458 175 R N 0.396 121.002 120.500 0.177 0.000 2.081 175 R HA -0.165 4.175 4.340 0.001 0.000 0.235 175 R C 2.191 178.655 176.300 0.272 0.000 1.131 175 R CA 1.169 57.373 56.100 0.174 0.000 0.960 175 R CB -0.273 30.106 30.300 0.132 0.000 0.856 175 R HN 0.152 nan 8.270 nan 0.000 0.436 176 F N 0.780 120.887 119.950 0.262 0.000 2.102 176 F HA -0.185 4.342 4.527 0.000 0.000 0.298 176 F C 1.935 177.741 175.800 0.010 0.000 1.105 176 F CA 1.527 59.607 58.000 0.133 0.000 1.239 176 F CB -0.374 38.592 39.000 -0.057 0.000 0.991 176 F HN -0.194 nan 8.300 nan 0.000 0.474 177 V N 0.351 120.411 119.914 0.244 0.000 2.343 177 V HA -0.326 3.794 4.120 0.001 0.000 0.247 177 V C 2.346 178.414 176.094 -0.044 0.000 1.051 177 V CA 2.141 64.503 62.300 0.103 0.000 1.036 177 V CB -0.886 31.012 31.823 0.126 0.000 0.654 177 V HN 0.396 nan 8.190 nan 0.000 0.451 178 Q N 0.484 120.268 119.800 -0.027 0.000 2.124 178 Q HA -0.208 4.132 4.340 0.001 0.000 0.202 178 Q C 2.255 178.164 176.000 -0.151 0.000 0.977 178 Q CA 1.902 57.667 55.803 -0.064 0.000 0.850 178 Q CB -0.393 28.328 28.738 -0.029 0.000 0.901 178 Q HN 0.562 nan 8.270 nan 0.000 0.429 179 R N -1.121 119.234 120.500 -0.243 0.000 2.092 179 R HA -0.052 4.289 4.340 0.001 0.000 0.231 179 R C 1.968 177.832 176.300 -0.727 0.000 1.119 179 R CA 1.211 57.041 56.100 -0.450 0.000 0.970 179 R CB -0.100 29.926 30.300 -0.457 0.000 0.864 179 R HN 0.214 nan 8.270 nan 0.000 0.440 180 V N -0.025 119.521 119.914 -0.613 0.000 2.343 180 V HA -0.223 3.898 4.120 0.001 0.000 0.247 180 V C 2.267 178.285 176.094 -0.127 0.000 1.051 180 V CA 1.589 63.675 62.300 -0.357 0.000 1.036 180 V CB -0.239 31.477 31.823 -0.178 0.000 0.654 180 V HN 0.180 nan 8.190 nan 0.000 0.451 181 V N 0.393 120.231 119.914 -0.127 0.000 2.332 181 V HA -0.291 3.829 4.120 0.001 0.000 0.248 181 V C 2.304 178.376 176.094 -0.036 0.000 1.055 181 V CA 2.318 64.573 62.300 -0.075 0.000 1.038 181 V CB -0.731 31.054 31.823 -0.064 0.000 0.651 181 V HN 0.574 nan 8.190 nan 0.000 0.450 182 D N -0.384 119.985 120.400 -0.051 0.000 2.117 182 D HA -0.137 4.504 4.640 0.001 0.000 0.197 182 D C 2.054 178.465 176.300 0.185 0.000 0.987 182 D CA 1.146 55.163 54.000 0.029 0.000 0.829 182 D CB -0.314 40.489 40.800 0.006 0.000 0.961 182 D HN 0.350 nan 8.370 nan 0.000 0.460 183 F N 0.889 120.855 119.950 0.027 0.000 2.095 183 F HA -0.067 4.461 4.527 0.001 0.000 0.298 183 F C 2.469 178.308 175.800 0.065 0.000 1.104 183 F CA 0.408 58.460 58.000 0.086 0.000 1.232 183 F CB -1.139 37.977 39.000 0.194 0.000 0.987 183 F HN -0.027 nan 8.300 nan 0.000 0.475 184 L N -0.677 120.634 121.223 0.146 0.000 2.083 184 L HA -0.228 4.113 4.340 0.001 0.000 0.209 184 L C 2.457 179.375 176.870 0.079 0.000 1.083 184 L CA 1.144 55.971 54.840 -0.021 0.000 0.752 184 L CB -0.663 41.277 42.059 -0.199 0.000 0.899 184 L HN 0.186 nan 8.230 nan 0.000 0.433 185 Q N -0.094 119.749 119.800 0.071 0.000 2.079 185 Q HA -0.184 4.157 4.340 0.001 0.000 0.200 185 Q C 2.351 178.407 176.000 0.092 0.000 0.974 185 Q CA 1.440 57.281 55.803 0.064 0.000 0.840 185 Q CB -0.090 28.665 28.738 0.029 0.000 0.898 185 Q HN 0.519 nan 8.270 nan 0.000 0.430 186 I N -0.098 120.531 120.570 0.098 0.000 2.163 186 I HA -0.322 3.848 4.170 0.001 0.000 0.243 186 I C 2.418 178.581 176.117 0.077 0.000 1.085 186 I CA 1.433 62.760 61.300 0.046 0.000 1.347 186 I CB -0.327 37.684 38.000 0.017 0.000 1.044 186 I HN 0.268 nan 8.210 nan 0.000 0.408 187 H N 1.037 120.167 119.070 0.100 0.000 2.321 187 H HA -0.200 4.357 4.556 0.001 0.000 0.300 187 H C 2.452 177.901 175.328 0.202 0.000 1.087 187 H CA 1.958 58.147 56.048 0.234 0.000 1.319 187 H CB -0.329 29.594 29.762 0.268 0.000 1.379 187 H HN 0.614 nan 8.280 nan 0.000 0.501 188 C N -0.852 118.545 119.300 0.161 0.000 2.450 188 C HA -0.023 4.438 4.460 0.001 0.000 0.279 188 C C 2.624 177.634 174.990 0.032 0.000 1.335 188 C CA 0.941 60.010 59.018 0.084 0.000 1.749 188 C CB -1.311 26.485 27.740 0.095 0.000 1.963 188 C HN 0.656 nan 8.230 nan 0.000 0.501 189 H N 1.032 120.089 119.070 -0.021 0.000 2.321 189 H HA -0.086 4.471 4.556 0.000 0.000 0.300 189 H C 2.349 177.625 175.328 -0.087 0.000 1.087 189 H CA 2.226 58.240 56.048 -0.056 0.000 1.319 189 H CB -0.201 29.523 29.762 -0.064 0.000 1.379 189 H HN 0.360 nan 8.280 nan 0.000 0.501 190 Q N 0.069 119.795 119.800 -0.124 0.000 2.226 190 Q HA -0.129 4.211 4.340 0.001 0.000 0.204 190 Q C 2.582 178.490 176.000 -0.152 0.000 0.975 190 Q CA 1.368 57.066 55.803 -0.175 0.000 0.866 190 Q CB -0.499 28.066 28.738 -0.288 0.000 0.915 190 Q HN 0.676 nan 8.270 nan 0.000 0.440 191 S N 0.036 115.639 115.700 -0.161 0.000 2.419 191 S HA -0.090 4.380 4.470 0.001 0.000 0.233 191 S C 1.997 176.411 174.600 -0.310 0.000 1.016 191 S CA 0.711 58.748 58.200 -0.272 0.000 0.974 191 S CB -0.388 62.622 63.200 -0.317 0.000 0.786 191 S HN 0.332 nan 8.310 nan 0.000 0.492 192 I N 1.904 122.300 120.570 -0.290 0.000 2.353 192 I HA -0.061 4.109 4.170 0.001 0.000 0.248 192 I C 2.197 178.171 176.117 -0.239 0.000 1.119 192 I CA 1.192 62.327 61.300 -0.274 0.000 1.417 192 I CB -0.234 37.590 38.000 -0.292 0.000 1.078 192 I HN 0.402 nan 8.210 nan 0.000 0.421 193 V N -1.648 118.111 119.914 -0.260 0.000 3.596 193 V HA 0.458 4.578 4.120 0.001 0.000 0.289 193 V C 0.821 176.869 176.094 -0.076 0.000 1.336 193 V CA -0.415 61.787 62.300 -0.163 0.000 1.137 193 V CB -1.089 30.633 31.823 -0.169 0.000 0.966 193 V HN 0.161 nan 8.190 nan 0.000 0.428 194 A N 1.741 124.519 122.820 -0.069 0.000 2.310 194 A HA 0.709 5.029 4.320 0.001 0.000 0.299 194 A C 0.245 177.907 177.584 0.130 0.000 1.147 194 A CA -0.459 51.593 52.037 0.026 0.000 0.818 194 A CB 0.434 19.454 19.000 0.032 0.000 1.096 194 A HN 0.766 nan 8.150 nan 0.000 0.495 195 E N 1.878 122.164 120.200 0.143 0.000 2.299 195 E HA 0.610 4.961 4.350 0.001 0.000 0.260 195 E C -2.897 173.701 176.600 -0.003 0.000 0.944 195 E CA -2.442 54.042 56.400 0.140 0.000 0.815 195 E CB 0.608 30.336 29.700 0.047 0.000 1.252 195 E HN 0.275 nan 8.360 nan 0.000 0.418 196 P HA 0.052 nan 4.420 nan 0.000 0.268 196 P C -0.696 176.492 177.300 -0.187 0.000 1.204 196 P CA 0.293 63.167 63.100 -0.376 0.000 0.768 196 P CB 0.433 31.952 31.700 -0.302 0.000 0.842 197 L N 1.301 122.414 121.223 -0.183 0.000 2.440 197 L HA 0.395 4.735 4.340 0.001 0.000 0.262 197 L C 1.131 177.966 176.870 -0.059 0.000 1.072 197 L CA -0.729 54.063 54.840 -0.079 0.000 0.798 197 L CB 0.691 42.726 42.059 -0.039 0.000 1.307 197 L HN 0.397 nan 8.230 nan 0.000 0.475 198 S N -1.180 114.508 115.700 -0.020 0.000 2.589 198 S HA -0.010 4.461 4.470 0.001 0.000 0.265 198 S C 0.817 175.410 174.600 -0.012 0.000 1.342 198 S CA -0.213 57.978 58.200 -0.015 0.000 1.005 198 S CB 0.995 64.195 63.200 -0.001 0.000 0.909 198 S HN 0.732 nan 8.310 nan 0.000 0.555 199 E N 1.241 121.432 120.200 -0.015 0.000 2.110 199 E HA -0.135 4.215 4.350 0.001 0.000 0.193 199 E C 2.189 178.790 176.600 0.001 0.000 0.988 199 E CA 1.174 57.567 56.400 -0.012 0.000 0.804 199 E CB -0.537 29.155 29.700 -0.014 0.000 0.745 199 E HN 0.848 nan 8.360 nan 0.000 0.458 200 A N 0.599 123.420 122.820 0.002 0.000 1.930 200 A HA -0.226 4.094 4.320 0.001 0.000 0.217 200 A C 2.016 179.608 177.584 0.012 0.000 1.175 200 A CA 1.466 53.505 52.037 0.003 0.000 0.627 200 A CB -0.403 18.596 19.000 -0.001 0.000 0.815 200 A HN 0.280 nan 8.150 nan 0.000 0.443 201 Q N -1.030 118.789 119.800 0.032 0.000 2.123 201 Q HA -0.092 4.248 4.340 0.001 0.000 0.199 201 Q C 2.148 178.241 176.000 0.155 0.000 0.966 201 Q CA 1.745 57.596 55.803 0.080 0.000 0.845 201 Q CB -0.311 28.493 28.738 0.109 0.000 0.907 201 Q HN 0.650 nan 8.270 nan 0.000 0.439 202 T N 1.594 116.206 114.554 0.097 0.000 2.720 202 T HA -0.158 4.192 4.350 0.001 0.000 0.268 202 T C 1.727 176.479 174.700 0.087 0.000 1.037 202 T CA 1.075 63.227 62.100 0.087 0.000 1.144 202 T CB -0.268 68.604 68.868 0.007 0.000 0.864 202 T HN 0.133 nan 8.240 nan 0.000 0.444 203 L N 1.488 122.738 121.223 0.044 0.000 2.017 203 L HA -0.050 4.291 4.340 0.001 0.000 0.208 203 L C 2.455 179.335 176.870 0.016 0.000 1.073 203 L CA 1.982 56.838 54.840 0.027 0.000 0.745 203 L CB -0.757 41.307 42.059 0.009 0.000 0.894 203 L HN 0.299 nan 8.230 nan 0.000 0.432 204 E N -1.484 118.705 120.200 -0.017 0.000 2.058 204 E HA -0.291 4.059 4.350 0.001 0.000 0.194 204 E C 2.128 178.651 176.600 -0.128 0.000 0.997 204 E CA 1.568 57.909 56.400 -0.098 0.000 0.801 204 E CB -0.225 29.373 29.700 -0.171 0.000 0.746 204 E HN 0.669 nan 8.360 nan 0.000 0.450 205 H N 0.123 119.203 119.070 0.017 0.000 2.389 205 H HA -0.012 4.545 4.556 0.001 0.000 0.299 205 H C 2.342 177.696 175.328 0.042 0.000 1.081 205 H CA 1.218 57.283 56.048 0.029 0.000 1.345 205 H CB 0.013 29.792 29.762 0.028 0.000 1.393 205 H HN 0.189 nan 8.280 nan 0.000 0.520 206 R N 0.851 121.438 120.500 0.145 0.000 2.083 206 R HA -0.145 4.195 4.340 0.001 0.000 0.237 206 R C 2.337 178.691 176.300 0.091 0.000 1.137 206 R CA 1.242 57.406 56.100 0.106 0.000 0.951 206 R CB -0.254 30.089 30.300 0.073 0.000 0.851 206 R HN 0.502 nan 8.270 nan 0.000 0.434 207 Q N -0.457 119.378 119.800 0.059 0.000 2.124 207 Q HA -0.098 4.243 4.340 0.001 0.000 0.202 207 Q C 2.233 178.284 176.000 0.085 0.000 0.977 207 Q CA 1.433 57.268 55.803 0.052 0.000 0.850 207 Q CB -0.259 28.486 28.738 0.011 0.000 0.901 207 Q HN 0.489 nan 8.270 nan 0.000 0.429 208 G N 0.807 109.649 108.800 0.070 0.000 2.422 208 G HA2 -0.322 3.638 3.960 0.001 0.000 0.218 208 G HA3 -0.322 3.638 3.960 0.001 0.000 0.218 208 G C 1.284 176.289 174.900 0.174 0.000 1.146 208 G CA 0.807 45.971 45.100 0.105 0.000 0.769 208 G HN 0.325 nan 8.290 nan 0.000 0.547 209 Q N -0.194 119.701 119.800 0.159 0.000 2.079 209 Q HA 0.005 4.345 4.340 0.001 0.000 0.200 209 Q C 2.504 178.644 176.000 0.234 0.000 0.974 209 Q CA 0.853 56.770 55.803 0.190 0.000 0.840 209 Q CB -0.205 28.644 28.738 0.184 0.000 0.898 209 Q HN 0.538 nan 8.270 nan 0.000 0.430 210 I N 0.160 120.835 120.570 0.175 0.000 2.163 210 I HA -0.309 3.861 4.170 0.001 0.000 0.243 210 I C 2.387 178.593 176.117 0.147 0.000 1.085 210 I CA 1.614 63.000 61.300 0.143 0.000 1.347 210 I CB -0.367 37.693 38.000 0.101 0.000 1.044 210 I HN 0.388 nan 8.210 nan 0.000 0.408 211 H N 0.081 119.198 119.070 0.079 0.000 2.352 211 H HA -0.298 4.259 4.556 0.001 0.000 0.299 211 H C 2.140 177.503 175.328 0.059 0.000 1.097 211 H CA 2.105 58.182 56.048 0.048 0.000 1.311 211 H CB -0.413 29.369 29.762 0.032 0.000 1.377 211 H HN 0.405 nan 8.280 nan 0.000 0.504 212 Y N -0.001 120.257 120.300 -0.070 0.000 2.128 212 Y HA -0.305 4.245 4.550 -0.001 0.000 0.284 212 Y C 2.572 178.358 175.900 -0.191 0.000 1.154 212 Y CA 1.927 59.938 58.100 -0.148 0.000 1.149 212 Y CB -0.820 37.633 38.460 -0.012 0.000 0.976 212 Y HN 0.352 nan 8.280 nan 0.000 0.505 213 C N 0.503 119.898 119.300 0.159 0.000 2.425 213 C HA -0.198 4.262 4.460 0.001 0.000 0.277 213 C C 2.595 177.462 174.990 -0.205 0.000 1.280 213 C CA 1.438 60.483 59.018 0.045 0.000 1.744 213 C CB -1.161 26.714 27.740 0.226 0.000 1.989 213 C HN 0.641 nan 8.230 nan 0.000 0.491 214 Q N -0.139 119.556 119.800 -0.176 0.000 2.119 214 Q HA -0.187 4.154 4.340 0.001 0.000 0.201 214 Q C 2.431 178.226 176.000 -0.341 0.000 0.972 214 Q CA 1.171 56.848 55.803 -0.210 0.000 0.847 214 Q CB -0.162 28.496 28.738 -0.134 0.000 0.903 214 Q HN 0.676 nan 8.270 nan 0.000 0.433 215 Q N 0.178 119.701 119.800 -0.461 0.000 2.123 215 Q HA -0.114 4.226 4.340 0.001 0.000 0.199 215 Q C 2.068 177.668 176.000 -0.665 0.000 0.966 215 Q CA 0.938 56.471 55.803 -0.450 0.000 0.845 215 Q CB -0.039 28.444 28.738 -0.424 0.000 0.907 215 Q HN 0.437 nan 8.270 nan 0.000 0.439 216 Q N 0.730 119.989 119.800 -0.901 0.000 2.181 216 Q HA -0.155 4.185 4.340 0.001 0.000 0.205 216 Q C 1.857 177.152 176.000 -1.174 0.000 0.980 216 Q CA 1.120 56.105 55.803 -1.363 0.000 0.862 216 Q CB -0.081 27.414 28.738 -2.071 0.000 0.905 216 Q HN 0.539 nan 8.270 nan 0.000 0.429 217 Q N 0.203 119.545 119.800 -0.764 0.000 2.437 217 Q HA -0.086 4.255 4.340 0.001 0.000 0.210 217 Q C 1.361 177.099 176.000 -0.437 0.000 0.972 217 Q CA 0.648 56.191 55.803 -0.434 0.000 0.903 217 Q CB 0.075 28.673 28.738 -0.233 0.000 0.967 217 Q HN 0.269 nan 8.270 nan 0.000 0.486 218 K N 0.653 120.695 120.400 -0.597 0.000 2.525 218 K HA -0.012 4.309 4.320 0.001 0.000 0.192 218 K C 0.279 176.489 176.600 -0.650 0.000 1.029 218 K CA 0.019 56.004 56.287 -0.503 0.000 1.029 218 K CB -0.116 32.159 32.500 -0.374 0.000 0.814 218 K HN 0.173 nan 8.250 nan 0.000 0.503 219 N N 1.953 120.098 118.700 -0.924 0.000 2.415 219 N HA -0.038 4.703 4.740 0.001 0.000 0.250 219 N C -0.233 175.143 175.510 -0.223 0.000 1.127 219 N CA -0.311 52.331 53.050 -0.680 0.000 0.945 219 N CB 0.608 38.614 38.487 -0.802 0.000 1.196 219 N HN -0.024 nan 8.380 nan 0.000 0.499 220 D N 2.775 123.127 120.400 -0.079 0.000 2.348 220 D HA -0.087 4.554 4.640 0.001 0.000 0.216 220 D C 1.320 177.641 176.300 0.035 0.000 0.970 220 D CA 0.713 54.708 54.000 -0.008 0.000 0.889 220 D CB 0.363 41.176 40.800 0.021 0.000 0.912 220 D HN 0.516 nan 8.370 nan 0.000 0.524 221 K N 0.111 120.549 120.400 0.065 0.000 2.025 221 K HA -0.031 4.289 4.320 0.001 0.000 0.207 221 K C 2.050 178.694 176.600 0.074 0.000 1.049 221 K CA 0.863 57.199 56.287 0.082 0.000 0.933 221 K CB -0.845 31.724 32.500 0.116 0.000 0.714 221 K HN 0.112 nan 8.250 nan 0.000 0.438 222 T N 1.109 115.704 114.554 0.069 0.000 2.737 222 T HA -0.111 4.239 4.350 0.001 0.000 0.265 222 T C 2.023 176.782 174.700 0.099 0.000 1.038 222 T CA 1.244 63.401 62.100 0.095 0.000 1.144 222 T CB -0.072 68.863 68.868 0.112 0.000 0.866 222 T HN 0.265 nan 8.240 nan 0.000 0.434 223 R N 0.815 121.355 120.500 0.067 0.000 2.081 223 R HA -0.044 4.296 4.340 0.001 0.000 0.235 223 R C 2.616 178.968 176.300 0.086 0.000 1.131 223 R CA 1.378 57.527 56.100 0.082 0.000 0.960 223 R CB -0.132 30.191 30.300 0.039 0.000 0.856 223 R HN 0.241 nan 8.270 nan 0.000 0.436 224 R N 0.023 120.561 120.500 0.063 0.000 2.081 224 R HA -0.096 4.244 4.340 0.001 0.000 0.235 224 R C 2.037 178.370 176.300 0.055 0.000 1.131 224 R CA 1.576 57.709 56.100 0.054 0.000 0.960 224 R CB -0.170 30.156 30.300 0.043 0.000 0.856 224 R HN 0.132 nan 8.270 nan 0.000 0.436 225 V N 1.523 121.474 119.914 0.062 0.000 2.332 225 V HA -0.268 3.852 4.120 0.001 0.000 0.248 225 V C 2.363 178.497 176.094 0.067 0.000 1.055 225 V CA 1.771 64.102 62.300 0.051 0.000 1.038 225 V CB -0.373 31.485 31.823 0.059 0.000 0.651 225 V HN 0.351 nan 8.190 nan 0.000 0.450 226 L N -0.593 120.705 121.223 0.125 0.000 2.056 226 L HA -0.164 4.176 4.340 0.001 0.000 0.207 226 L C 2.545 179.521 176.870 0.176 0.000 1.078 226 L CA 1.631 56.591 54.840 0.200 0.000 0.749 226 L CB -0.660 41.589 42.059 0.317 0.000 0.901 226 L HN 0.365 nan 8.230 nan 0.000 0.433 227 E N 0.371 120.653 120.200 0.138 0.000 2.106 227 E HA -0.205 4.145 4.350 0.001 0.000 0.192 227 E C 2.109 178.729 176.600 0.033 0.000 0.984 227 E CA 0.974 57.438 56.400 0.107 0.000 0.806 227 E CB 0.067 29.819 29.700 0.086 0.000 0.750 227 E HN 0.410 nan 8.360 nan 0.000 0.458 228 K N 0.034 120.436 120.400 0.002 0.000 2.283 228 K HA -0.039 4.281 4.320 0.001 0.000 0.202 228 K C 1.817 178.343 176.600 -0.123 0.000 1.048 228 K CA 0.903 57.163 56.287 -0.045 0.000 0.948 228 K CB 0.156 32.635 32.500 -0.035 0.000 0.742 228 K HN 0.027 nan 8.250 nan 0.000 0.458 229 A N -0.583 122.127 122.820 -0.184 0.000 2.063 229 A HA 0.141 4.461 4.320 0.001 0.000 0.211 229 A C 1.322 178.489 177.584 -0.695 0.000 1.177 229 A CA 0.560 52.326 52.037 -0.452 0.000 0.759 229 A CB 0.127 18.790 19.000 -0.561 0.000 0.857 229 A HN 0.210 nan 8.150 nan 0.000 0.468 230 F N -1.538 118.191 119.950 -0.367 0.000 2.876 230 F HA 0.444 4.972 4.527 0.001 0.000 0.344 230 F C 1.183 176.879 175.800 -0.174 0.000 1.029 230 F CA 0.506 58.208 58.000 -0.496 0.000 1.154 230 F CB 0.895 39.151 39.000 -1.239 0.000 1.040 230 F HN 0.422 nan 8.300 nan 0.000 0.576 231 G N 1.198 110.060 108.800 0.104 0.000 2.707 231 G HA2 -0.238 3.722 3.960 0.001 0.000 0.686 231 G HA3 -0.238 3.722 3.960 0.001 0.000 0.686 231 G C 0.276 175.288 174.900 0.187 0.000 1.315 231 G CA -0.046 45.127 45.100 0.122 0.000 0.832 231 G HN 0.264 nan 8.290 nan 0.000 0.573 232 E N -0.037 120.243 120.200 0.134 0.000 2.051 232 E HA -0.022 4.329 4.350 0.001 0.000 0.192 232 E C 2.832 179.517 176.600 0.143 0.000 0.991 232 E CA 2.160 58.634 56.400 0.123 0.000 0.799 232 E CB -0.267 29.479 29.700 0.078 0.000 0.748 232 E HN 1.107 nan 8.360 nan 0.000 0.449 233 A N 0.405 123.312 122.820 0.144 0.000 1.898 233 A HA -0.182 4.138 4.320 0.001 0.000 0.216 233 A C 1.919 179.601 177.584 0.163 0.000 1.181 233 A CA 1.324 53.435 52.037 0.124 0.000 0.620 233 A CB -1.208 17.855 19.000 0.105 0.000 0.819 233 A HN 0.683 nan 8.150 nan 0.000 0.442 234 W N 0.537 121.856 121.300 0.031 0.000 2.355 234 W HA -0.138 4.522 4.660 0.001 0.000 0.309 234 W C 2.470 178.984 176.519 -0.008 0.000 1.206 234 W CA 2.276 59.620 57.345 -0.003 0.000 1.284 234 W CB -0.039 29.425 29.460 0.006 0.000 1.145 234 W HN 0.359 nan 8.180 nan 0.000 0.502 235 A N 0.044 123.146 122.820 0.470 0.000 1.902 235 A HA -0.259 4.061 4.320 0.001 0.000 0.217 235 A C 1.764 179.431 177.584 0.138 0.000 1.181 235 A CA 2.124 54.377 52.037 0.360 0.000 0.623 235 A CB -1.020 18.162 19.000 0.303 0.000 0.818 235 A HN 0.408 nan 8.150 nan 0.000 0.443 236 E N 0.228 120.478 120.200 0.084 0.000 2.072 236 E HA -0.191 4.160 4.350 0.001 0.000 0.191 236 E C 2.134 178.706 176.600 -0.047 0.000 0.985 236 E CA 1.619 58.030 56.400 0.019 0.000 0.801 236 E CB -0.315 29.397 29.700 0.019 0.000 0.750 236 E HN 0.567 nan 8.360 nan 0.000 0.452 237 R N -1.250 119.192 120.500 -0.097 0.000 2.081 237 R HA -0.185 4.156 4.340 0.001 0.000 0.235 237 R C 2.289 178.435 176.300 -0.256 0.000 1.131 237 R CA 1.546 57.537 56.100 -0.181 0.000 0.960 237 R CB -0.553 29.610 30.300 -0.229 0.000 0.856 237 R HN 0.339 nan 8.270 nan 0.000 0.436 238 Y N 0.740 120.731 120.300 -0.517 0.000 2.200 238 Y HA -0.161 4.390 4.550 0.001 0.000 0.290 238 Y C 2.115 177.838 175.900 -0.296 0.000 1.137 238 Y CA 1.986 59.749 58.100 -0.562 0.000 1.163 238 Y CB -0.081 37.841 38.460 -0.897 0.000 0.988 238 Y HN 0.025 nan 8.280 nan 0.000 0.518 239 M N -0.818 118.715 119.600 -0.111 0.000 2.175 239 M HA -0.161 4.320 4.480 0.001 0.000 0.264 239 M C 2.285 178.536 176.300 -0.083 0.000 1.063 239 M CA 1.945 57.203 55.300 -0.071 0.000 1.119 239 M CB -0.337 32.307 32.600 0.073 0.000 1.377 239 M HN 0.422 nan 8.290 nan 0.000 0.415 240 S N -1.055 114.584 115.700 -0.101 0.000 2.478 240 S HA 0.028 4.498 4.470 0.001 0.000 0.222 240 S C 1.756 176.281 174.600 -0.126 0.000 1.008 240 S CA 0.238 58.391 58.200 -0.079 0.000 0.928 240 S CB 0.106 63.269 63.200 -0.062 0.000 0.781 240 S HN 0.381 nan 8.310 nan 0.000 0.518 241 Q N 0.293 119.976 119.800 -0.194 0.000 2.431 241 Q HA 0.378 4.719 4.340 0.001 0.000 0.244 241 Q C 2.143 177.995 176.000 -0.247 0.000 0.880 241 Q CA 0.646 56.337 55.803 -0.187 0.000 0.954 241 Q CB 0.029 28.666 28.738 -0.167 0.000 1.105 241 Q HN 0.503 nan 8.270 nan 0.000 0.558 242 V N 0.469 120.137 119.914 -0.409 0.000 2.581 242 V HA 0.020 4.141 4.120 0.001 0.000 0.240 242 V C 2.181 177.870 176.094 -0.675 0.000 1.054 242 V CA 0.769 62.768 62.300 -0.502 0.000 1.076 242 V CB -0.200 31.180 31.823 -0.738 0.000 0.748 242 V HN 0.101 nan 8.190 nan 0.000 0.474 243 L N -1.289 119.391 121.223 -0.904 0.000 2.071 243 L HA 0.145 4.486 4.340 0.001 0.000 0.201 243 L C 0.769 177.021 176.870 -1.030 0.000 1.076 243 L CA 1.613 55.758 54.840 -1.158 0.000 0.755 243 L CB -0.045 41.223 42.059 -1.318 0.000 0.915 243 L HN 0.274 nan 8.230 nan 0.000 0.445 244 F N 0.438 120.260 119.950 -0.214 0.000 2.564 244 F HA 0.157 4.685 4.527 0.002 0.000 0.329 244 F C -0.271 175.435 175.800 -0.157 0.000 1.458 244 F CA -1.464 56.483 58.000 -0.089 0.000 1.117 244 F CB 0.318 39.288 39.000 -0.051 0.000 1.383 244 F HN 0.047 nan 8.300 nan 0.000 0.571 245 D N 0.829 121.133 120.400 -0.159 0.000 2.425 245 D HA 0.075 4.715 4.640 0.001 0.000 0.247 245 D C 0.044 176.299 176.300 -0.075 0.000 1.147 245 D CA -0.006 53.914 54.000 -0.132 0.000 0.879 245 D CB 2.156 42.853 40.800 -0.172 0.000 1.179 245 D HN 0.030 nan 8.370 nan 0.000 0.456 246 V N 3.860 123.756 119.914 -0.030 0.000 2.432 246 V HA 0.160 4.281 4.120 0.001 0.000 0.271 246 V C 0.865 176.955 176.094 -0.008 0.000 1.046 246 V CA -0.638 61.663 62.300 0.001 0.000 0.945 246 V CB 0.413 32.239 31.823 0.005 0.000 0.992 246 V HN 0.505 nan 8.190 nan 0.000 0.471 247 I N 0.000 120.574 120.570 0.007 0.000 2.984 247 I HA 0.000 4.170 4.170 0.001 0.000 0.288 247 I CA 0.000 61.305 61.300 0.008 0.000 1.566 247 I CB 0.000 38.011 38.000 0.018 0.000 1.214 247 I HN 0.000 nan 8.210 nan 0.000 0.494