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 1k8y_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTLLNPYFGE FGGMYVPQIL MPALNQLEEA FVSAQKDPEF QAQFADLLKN DATA SEQUENCE YAGRPTALTK CQNITAGTRT TLYLKREDLL HGGAHKTNQV LGQALLAKRM DATA SEQUENCE GKSEIIAETG AGQHGVASAL ASALLGLKCR IYMGAKDVER QSPNVFRMRL DATA SEQUENCE MGAEVIPVHS GSATLKDACN EALRDWPGSY ETAHYMLGTA AGPHPYPTIV DATA SEQUENCE REFQRMIGEE TKAQILDKEG RLPDAVIACV GGGSNAIGMF ADFINDTSVG DATA SEQUENCE LIGVEPGGHG IETGEHGAPL KHGRVGIYFG MKAPMMQTAD GQIEESYSIS DATA SEQUENCE AGLDFPSVGP QHAYLNSIGR ADYVSITDDE ALEAFKTLCR HEGIIPALES DATA SEQUENCE SHALAHALKM MREQPEKEQL LVVNLSGRGD KDIFTVHDIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.682 174.700 -0.029 0.000 1.109 2 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 2 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 3 T N 0.117 114.652 114.554 -0.031 0.000 2.864 3 T HA 0.688 5.037 4.350 -0.000 0.000 0.299 3 T C 0.932 175.629 174.700 -0.005 0.000 1.166 3 T CA -1.035 61.062 62.100 -0.006 0.000 1.007 3 T CB 1.105 69.962 68.868 -0.018 0.000 1.219 3 T HN 0.343 nan 8.240 nan 0.000 0.506 4 L N -0.100 121.141 121.223 0.029 0.000 2.240 4 L HA 0.340 4.680 4.340 -0.000 0.000 0.211 4 L C 0.403 177.282 176.870 0.015 0.000 1.106 4 L CA 0.673 55.524 54.840 0.018 0.000 0.793 4 L CB -0.286 41.789 42.059 0.028 0.000 0.927 4 L HN 0.421 nan 8.230 nan 0.000 0.446 5 L N -0.980 120.270 121.223 0.046 0.000 2.333 5 L HA 0.345 4.685 4.340 -0.000 0.000 0.263 5 L C -0.252 176.521 176.870 -0.162 0.000 1.014 5 L CA -0.917 53.933 54.840 0.016 0.000 0.820 5 L CB 1.588 43.748 42.059 0.169 0.000 1.352 5 L HN -0.110 nan 8.230 nan 0.000 0.421 6 N N 2.045 120.615 118.700 -0.216 0.000 2.452 6 N HA 0.119 4.859 4.740 -0.000 0.000 0.266 6 N C -2.026 173.096 175.510 -0.646 0.000 1.209 6 N CA -1.283 51.561 53.050 -0.343 0.000 0.929 6 N CB 1.201 39.519 38.487 -0.283 0.000 1.063 6 N HN 0.266 nan 8.380 nan 0.000 0.472 7 P HA 0.113 nan 4.420 nan 0.000 0.249 7 P C -0.847 176.023 177.300 -0.717 0.000 1.229 7 P CA 0.624 63.119 63.100 -1.008 0.000 0.788 7 P CB 0.059 31.315 31.700 -0.739 0.000 1.072 8 Y N -1.180 118.823 120.300 -0.494 0.000 2.562 8 Y HA 0.515 5.065 4.550 -0.001 0.000 0.343 8 Y C -0.081 175.416 175.900 -0.670 0.000 1.025 8 Y CA -0.984 56.900 58.100 -0.360 0.000 1.082 8 Y CB 1.365 39.693 38.460 -0.220 0.000 1.264 8 Y HN -0.324 nan 8.280 nan 0.000 0.478 9 F N 1.775 121.757 119.950 0.054 0.000 2.443 9 F HA 0.517 5.044 4.527 -0.000 0.000 0.369 9 F C 0.841 176.483 175.800 -0.264 0.000 1.090 9 F CA -0.391 57.439 58.000 -0.284 0.000 1.129 9 F CB 0.816 39.781 39.000 -0.059 0.000 1.367 9 F HN 0.764 nan 8.300 nan 0.000 0.465 10 G N 2.304 110.901 108.800 -0.339 0.000 2.591 10 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.298 10 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.298 10 G C 1.188 176.080 174.900 -0.013 0.000 1.195 10 G CA 0.621 45.722 45.100 0.003 0.000 0.989 10 G HN 0.634 nan 8.290 nan 0.000 0.551 11 E N 0.247 120.335 120.200 -0.188 0.000 2.435 11 E HA 0.156 4.506 4.350 -0.000 0.000 0.195 11 E C 0.152 176.679 176.600 -0.123 0.000 1.029 11 E CA 0.017 56.208 56.400 -0.348 0.000 0.865 11 E CB -0.025 29.347 29.700 -0.547 0.000 0.833 11 E HN 0.328 nan 8.360 nan 0.000 0.510 12 F N -0.087 120.100 119.950 0.395 0.000 2.397 12 F HA 0.563 5.090 4.527 -0.000 0.000 0.331 12 F C 1.232 177.263 175.800 0.384 0.000 1.090 12 F CA 0.470 58.700 58.000 0.383 0.000 1.065 12 F CB 1.862 41.047 39.000 0.308 0.000 1.184 12 F HN 0.090 nan 8.300 nan 0.000 0.499 13 G N 0.435 109.476 108.800 0.401 0.000 2.348 13 G HA2 0.453 4.413 3.960 -0.000 0.000 0.199 13 G HA3 0.453 4.413 3.960 -0.000 0.000 0.199 13 G C -0.104 174.666 174.900 -0.217 0.000 1.235 13 G CA -0.069 45.084 45.100 0.088 0.000 1.264 13 G HN 1.865 nan 8.290 nan 0.000 0.543 14 G N -1.242 107.056 108.800 -0.837 0.000 2.627 14 G HA2 0.325 4.284 3.960 -0.000 0.000 0.214 14 G HA3 0.325 4.284 3.960 -0.000 0.000 0.214 14 G C -0.088 174.648 174.900 -0.273 0.000 1.331 14 G CA 0.478 45.104 45.100 -0.791 0.000 0.891 14 G HN 1.618 nan 8.290 nan 0.000 0.539 15 M N 0.188 119.581 119.600 -0.345 0.000 2.389 15 M HA 0.325 4.804 4.480 -0.000 0.000 0.206 15 M C -1.193 174.980 176.300 -0.212 0.000 0.976 15 M CA -0.081 55.115 55.300 -0.173 0.000 0.648 15 M CB 1.293 33.814 32.600 -0.131 0.000 1.474 15 M HN 0.406 nan 8.290 nan 0.000 0.398 16 Y N 1.707 122.002 120.300 -0.010 0.000 2.724 16 Y HA 0.406 4.956 4.550 -0.000 0.000 0.332 16 Y C 0.354 176.254 175.900 0.001 0.000 1.276 16 Y CA -0.730 57.379 58.100 0.014 0.000 1.597 16 Y CB 0.049 38.532 38.460 0.039 0.000 1.584 16 Y HN 0.308 nan 8.280 nan 0.000 0.478 17 V N -0.973 118.984 119.914 0.071 0.000 3.046 17 V HA 0.745 4.864 4.120 -0.000 0.000 0.316 17 V C -2.526 173.585 176.094 0.028 0.000 1.104 17 V CA -3.384 58.944 62.300 0.048 0.000 1.006 17 V CB 1.413 33.245 31.823 0.016 0.000 1.058 17 V HN 0.146 nan 8.190 nan 0.000 0.440 18 P HA 0.102 nan 4.420 nan 0.000 0.266 18 P C 0.446 177.731 177.300 -0.025 0.000 1.193 18 P CA 0.201 63.306 63.100 0.007 0.000 0.770 18 P CB 0.468 32.174 31.700 0.010 0.000 0.836 19 Q N 2.470 122.255 119.800 -0.025 0.000 2.173 19 Q HA -0.194 4.146 4.340 -0.000 0.000 0.208 19 Q C 1.618 177.572 176.000 -0.077 0.000 0.989 19 Q CA 1.579 57.355 55.803 -0.046 0.000 0.872 19 Q CB -0.809 27.911 28.738 -0.029 0.000 0.909 19 Q HN 0.592 nan 8.270 nan 0.000 0.420 20 I N -0.644 119.888 120.570 -0.063 0.000 2.700 20 I HA -0.187 3.982 4.170 -0.000 0.000 0.261 20 I C 1.107 177.104 176.117 -0.200 0.000 1.219 20 I CA 0.729 61.979 61.300 -0.082 0.000 1.463 20 I CB 0.145 38.126 38.000 -0.031 0.000 1.092 20 I HN 0.273 nan 8.210 nan 0.000 0.452 21 L N -0.073 121.024 121.223 -0.211 0.000 2.509 21 L HA -0.040 4.300 4.340 -0.000 0.000 0.222 21 L C 2.287 178.936 176.870 -0.368 0.000 1.123 21 L CA -0.024 54.605 54.840 -0.352 0.000 0.856 21 L CB -0.159 41.795 42.059 -0.175 0.000 0.985 21 L HN 0.265 nan 8.230 nan 0.000 0.456 22 M N 0.022 119.475 119.600 -0.245 0.000 2.117 22 M HA -0.122 4.358 4.480 -0.000 0.000 0.262 22 M C -0.171 175.972 176.300 -0.262 0.000 1.065 22 M CA 1.957 57.138 55.300 -0.199 0.000 1.114 22 M CB -2.055 30.468 32.600 -0.127 0.000 1.361 22 M HN 0.029 nan 8.290 nan 0.000 0.408 23 P HA -0.067 nan 4.420 nan 0.000 0.217 23 P C 1.367 178.438 177.300 -0.382 0.000 1.150 23 P CA 1.886 64.819 63.100 -0.278 0.000 0.832 23 P CB -0.138 31.424 31.700 -0.230 0.000 0.787 24 A N -0.484 121.859 122.820 -0.794 0.000 1.883 24 A HA -0.196 4.123 4.320 -0.000 0.000 0.217 24 A C 2.144 179.530 177.584 -0.331 0.000 1.186 24 A CA 1.596 53.166 52.037 -0.778 0.000 0.624 24 A CB -1.696 16.363 19.000 -1.569 0.000 0.822 24 A HN 0.118 nan 8.150 nan 0.000 0.444 25 L N -0.859 120.198 121.223 -0.276 0.000 2.093 25 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 25 L C 2.289 179.099 176.870 -0.099 0.000 1.085 25 L CA 1.703 56.489 54.840 -0.090 0.000 0.755 25 L CB -0.693 41.336 42.059 -0.050 0.000 0.904 25 L HN 0.485 nan 8.230 nan 0.000 0.435 26 N N -0.654 117.984 118.700 -0.103 0.000 2.216 26 N HA -0.216 4.524 4.740 -0.000 0.000 0.183 26 N C 1.917 177.398 175.510 -0.048 0.000 1.017 26 N CA 0.605 53.617 53.050 -0.064 0.000 0.861 26 N CB -0.001 38.449 38.487 -0.062 0.000 0.986 26 N HN 0.367 nan 8.380 nan 0.000 0.428 27 Q N 0.844 120.617 119.800 -0.046 0.000 2.124 27 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 27 Q C 2.051 178.055 176.000 0.006 0.000 0.977 27 Q CA 1.075 56.876 55.803 -0.004 0.000 0.850 27 Q CB 0.004 28.762 28.738 0.033 0.000 0.901 27 Q HN 0.312 nan 8.270 nan 0.000 0.429 28 L N 1.112 122.338 121.223 0.005 0.000 2.109 28 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 28 L C 2.223 179.056 176.870 -0.063 0.000 1.086 28 L CA 2.001 56.839 54.840 -0.003 0.000 0.760 28 L CB -0.588 41.474 42.059 0.006 0.000 0.910 28 L HN 0.304 nan 8.230 nan 0.000 0.437 29 E N -0.403 119.734 120.200 -0.104 0.000 2.058 29 E HA -0.324 4.026 4.350 -0.000 0.000 0.194 29 E C 2.085 178.694 176.600 0.016 0.000 0.997 29 E CA 1.735 58.089 56.400 -0.077 0.000 0.801 29 E CB -0.117 29.529 29.700 -0.089 0.000 0.746 29 E HN 0.704 nan 8.360 nan 0.000 0.450 30 E N -0.316 119.879 120.200 -0.009 0.000 2.072 30 E HA -0.168 4.181 4.350 -0.000 0.000 0.191 30 E C 1.937 178.517 176.600 -0.033 0.000 0.985 30 E CA 0.908 57.298 56.400 -0.016 0.000 0.801 30 E CB -0.130 29.559 29.700 -0.018 0.000 0.750 30 E HN 0.326 nan 8.360 nan 0.000 0.452 31 A N 0.660 123.464 122.820 -0.026 0.000 1.908 31 A HA -0.194 4.126 4.320 -0.000 0.000 0.218 31 A C 1.998 179.517 177.584 -0.108 0.000 1.181 31 A CA 1.387 53.388 52.037 -0.061 0.000 0.627 31 A CB -0.890 18.087 19.000 -0.038 0.000 0.818 31 A HN 0.528 nan 8.150 nan 0.000 0.445 32 F N 0.656 120.480 119.950 -0.211 0.000 2.134 32 F HA -0.127 4.399 4.527 -0.001 0.000 0.299 32 F C 2.176 177.851 175.800 -0.210 0.000 1.097 32 F CA 1.852 59.702 58.000 -0.251 0.000 1.264 32 F CB -0.385 38.450 39.000 -0.276 0.000 1.001 32 F HN 0.016 nan 8.300 nan 0.000 0.479 33 V N -0.632 119.111 119.914 -0.285 0.000 2.407 33 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 33 V C 2.679 178.588 176.094 -0.308 0.000 1.055 33 V CA 1.968 64.066 62.300 -0.336 0.000 1.049 33 V CB -0.891 30.861 31.823 -0.118 0.000 0.662 33 V HN 0.514 nan 8.190 nan 0.000 0.455 34 S N -0.176 115.382 115.700 -0.236 0.000 2.356 34 S HA -0.178 4.292 4.470 -0.000 0.000 0.223 34 S C 2.145 176.579 174.600 -0.276 0.000 1.032 34 S CA 1.643 59.721 58.200 -0.204 0.000 1.005 34 S CB -0.313 62.801 63.200 -0.144 0.000 0.867 34 S HN 0.617 nan 8.310 nan 0.000 0.449 35 A N 0.984 123.543 122.820 -0.435 0.000 1.969 35 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 35 A C 2.137 179.452 177.584 -0.448 0.000 1.169 35 A CA 1.238 52.889 52.037 -0.643 0.000 0.635 35 A CB -0.601 17.593 19.000 -1.344 0.000 0.810 35 A HN 0.552 nan 8.150 nan 0.000 0.445 36 Q N -0.183 119.325 119.800 -0.488 0.000 2.364 36 Q HA -0.089 4.251 4.340 -0.000 0.000 0.209 36 Q C 1.111 177.024 176.000 -0.145 0.000 0.977 36 Q CA 1.315 56.931 55.803 -0.311 0.000 0.885 36 Q CB -0.155 28.262 28.738 -0.535 0.000 0.941 36 Q HN 0.714 nan 8.270 nan 0.000 0.464 37 K N 0.479 120.788 120.400 -0.151 0.000 2.358 37 K HA 0.025 4.344 4.320 -0.000 0.000 0.197 37 K C -0.065 176.516 176.600 -0.032 0.000 1.025 37 K CA -0.089 56.154 56.287 -0.074 0.000 1.104 37 K CB 0.561 33.013 32.500 -0.080 0.000 0.855 37 K HN -0.052 nan 8.250 nan 0.000 0.531 38 D N 1.428 121.820 120.400 -0.013 0.000 2.412 38 D HA 0.074 4.714 4.640 -0.000 0.000 0.224 38 D C -1.670 174.681 176.300 0.084 0.000 1.093 38 D CA -2.503 51.513 54.000 0.027 0.000 0.850 38 D CB 1.450 42.264 40.800 0.025 0.000 1.046 38 D HN -0.083 nan 8.370 nan 0.000 0.507 39 P HA -0.093 nan 4.420 nan 0.000 0.223 39 P C 0.737 178.085 177.300 0.080 0.000 1.151 39 P CA 0.709 63.851 63.100 0.070 0.000 0.787 39 P CB 0.700 32.424 31.700 0.039 0.000 0.788 40 E N -0.672 119.576 120.200 0.081 0.000 2.072 40 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 40 E C 1.848 178.504 176.600 0.095 0.000 0.985 40 E CA 0.833 57.275 56.400 0.070 0.000 0.801 40 E CB -0.617 29.116 29.700 0.055 0.000 0.750 40 E HN 0.200 nan 8.360 nan 0.000 0.452 41 F N 1.667 121.624 119.950 0.012 0.000 2.186 41 F HA -0.174 4.353 4.527 -0.000 0.000 0.299 41 F C 2.197 178.037 175.800 0.066 0.000 1.090 41 F CA 1.138 59.148 58.000 0.017 0.000 1.307 41 F CB 0.202 39.201 39.000 -0.001 0.000 1.019 41 F HN -0.095 nan 8.300 nan 0.000 0.489 42 Q N 0.347 120.300 119.800 0.255 0.000 2.119 42 Q HA -0.072 4.268 4.340 -0.000 0.000 0.201 42 Q C 2.453 178.496 176.000 0.071 0.000 0.972 42 Q CA 1.401 57.329 55.803 0.208 0.000 0.847 42 Q CB -0.961 27.891 28.738 0.190 0.000 0.903 42 Q HN 0.527 nan 8.270 nan 0.000 0.433 43 A N 0.591 123.433 122.820 0.036 0.000 2.016 43 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 43 A C 2.058 179.620 177.584 -0.037 0.000 1.162 43 A CA 1.268 53.302 52.037 -0.004 0.000 0.662 43 A CB -0.349 18.651 19.000 0.001 0.000 0.812 43 A HN 0.376 nan 8.150 nan 0.000 0.450 44 Q N -1.664 118.092 119.800 -0.074 0.000 2.079 44 Q HA -0.151 4.189 4.340 -0.000 0.000 0.200 44 Q C 1.807 177.750 176.000 -0.094 0.000 0.974 44 Q CA 1.587 57.323 55.803 -0.111 0.000 0.840 44 Q CB -0.248 28.386 28.738 -0.173 0.000 0.898 44 Q HN 0.585 nan 8.270 nan 0.000 0.430 45 F N 0.713 120.438 119.950 -0.376 0.000 2.113 45 F HA 0.019 4.546 4.527 -0.000 0.000 0.297 45 F C 2.023 177.708 175.800 -0.191 0.000 1.103 45 F CA 1.240 59.024 58.000 -0.361 0.000 1.248 45 F CB -0.927 37.784 39.000 -0.481 0.000 0.999 45 F HN 0.139 nan 8.300 nan 0.000 0.475 46 A N -0.252 122.472 122.820 -0.159 0.000 1.933 46 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 46 A C 1.930 179.434 177.584 -0.133 0.000 1.175 46 A CA 2.028 53.932 52.037 -0.222 0.000 0.628 46 A CB -1.200 17.724 19.000 -0.125 0.000 0.814 46 A HN 0.496 nan 8.150 nan 0.000 0.444 47 D N -0.318 120.035 120.400 -0.079 0.000 2.149 47 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 47 D C 1.807 178.088 176.300 -0.032 0.000 0.972 47 D CA 1.044 55.013 54.000 -0.051 0.000 0.835 47 D CB -0.195 40.580 40.800 -0.043 0.000 0.966 47 D HN 0.418 nan 8.370 nan 0.000 0.476 48 L N -0.028 121.181 121.223 -0.024 0.000 2.083 48 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 48 L C 2.548 179.458 176.870 0.067 0.000 1.083 48 L CA 0.629 55.488 54.840 0.032 0.000 0.752 48 L CB -0.401 41.682 42.059 0.040 0.000 0.899 48 L HN 0.207 nan 8.230 nan 0.000 0.433 49 L N -0.162 121.034 121.223 -0.046 0.000 2.093 49 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 49 L C 2.708 179.552 176.870 -0.043 0.000 1.085 49 L CA 1.290 56.085 54.840 -0.075 0.000 0.755 49 L CB -0.355 41.535 42.059 -0.283 0.000 0.904 49 L HN 0.277 nan 8.230 nan 0.000 0.435 50 K N -0.099 120.270 120.400 -0.052 0.000 2.021 50 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 50 K C 1.612 178.203 176.600 -0.015 0.000 1.047 50 K CA 1.190 57.454 56.287 -0.038 0.000 0.943 50 K CB 0.178 32.652 32.500 -0.045 0.000 0.725 50 K HN 0.245 nan 8.250 nan 0.000 0.439 51 N N -0.761 117.944 118.700 0.007 0.000 2.325 51 N HA -0.050 4.690 4.740 -0.000 0.000 0.182 51 N C 0.985 176.522 175.510 0.046 0.000 1.088 51 N CA 0.449 53.506 53.050 0.013 0.000 0.879 51 N CB 0.369 38.863 38.487 0.011 0.000 0.983 51 N HN 0.258 nan 8.380 nan 0.000 0.471 52 Y N 0.798 121.053 120.300 -0.075 0.000 2.422 52 Y HA 0.375 4.925 4.550 -0.000 0.000 0.291 52 Y C 2.067 177.901 175.900 -0.111 0.000 1.144 52 Y CA 0.718 58.755 58.100 -0.106 0.000 1.208 52 Y CB -0.012 38.399 38.460 -0.083 0.000 1.195 52 Y HN -0.043 nan 8.280 nan 0.000 0.535 53 A N -0.639 122.179 122.820 -0.004 0.000 2.147 53 A HA 0.401 4.721 4.320 -0.000 0.000 0.211 53 A C 1.673 179.236 177.584 -0.035 0.000 1.160 53 A CA 0.851 52.867 52.037 -0.034 0.000 0.781 53 A CB -0.826 18.235 19.000 0.101 0.000 0.842 53 A HN 0.951 nan 8.150 nan 0.000 0.475 54 G N -0.557 108.218 108.800 -0.041 0.000 2.134 54 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.209 54 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.209 54 G C 0.151 175.040 174.900 -0.019 0.000 0.993 54 G CA -0.033 45.046 45.100 -0.035 0.000 0.669 54 G HN 0.547 nan 8.290 nan 0.000 0.519 55 R N 0.755 121.242 120.500 -0.022 0.000 2.641 55 R HA 0.388 4.728 4.340 -0.000 0.000 0.269 55 R C -1.956 174.327 176.300 -0.028 0.000 1.074 55 R CA -0.868 55.216 56.100 -0.026 0.000 1.133 55 R CB 0.358 30.629 30.300 -0.049 0.000 1.029 55 R HN 0.230 nan 8.270 nan 0.000 0.488 56 P HA 0.045 nan 4.420 nan 0.000 0.277 56 P C -0.489 176.811 177.300 0.000 0.000 1.240 56 P CA -0.349 62.744 63.100 -0.012 0.000 0.798 56 P CB 0.827 32.521 31.700 -0.009 0.000 0.979 57 T N -1.437 113.124 114.554 0.011 0.000 2.922 57 T HA 0.601 4.950 4.350 -0.000 0.000 0.285 57 T C 0.494 175.211 174.700 0.027 0.000 1.005 57 T CA -0.780 61.333 62.100 0.020 0.000 1.061 57 T CB 0.701 69.588 68.868 0.031 0.000 1.007 57 T HN 0.532 nan 8.240 nan 0.000 0.502 58 A N 1.703 124.541 122.820 0.030 0.000 2.429 58 A HA 0.531 4.851 4.320 -0.000 0.000 0.242 58 A C -0.133 177.486 177.584 0.059 0.000 1.088 58 A CA -0.605 51.456 52.037 0.041 0.000 0.784 58 A CB -0.173 18.850 19.000 0.038 0.000 1.038 58 A HN 0.944 nan 8.150 nan 0.000 0.501 59 L N 1.009 122.279 121.223 0.080 0.000 2.342 59 L HA 0.510 4.850 4.340 -0.000 0.000 0.276 59 L C -0.293 176.701 176.870 0.206 0.000 0.997 59 L CA 0.305 55.223 54.840 0.129 0.000 0.838 59 L CB 1.693 43.797 42.059 0.076 0.000 1.224 59 L HN 0.617 nan 8.230 nan 0.000 0.416 60 T N 4.498 119.164 114.554 0.188 0.000 2.771 60 T HA 0.316 4.666 4.350 -0.000 0.000 0.281 60 T C -0.295 174.431 174.700 0.044 0.000 0.982 60 T CA -0.468 61.699 62.100 0.110 0.000 0.978 60 T CB 1.034 69.929 68.868 0.045 0.000 0.930 60 T HN 0.465 nan 8.240 nan 0.000 0.447 61 K N 1.702 122.021 120.400 -0.136 0.000 2.218 61 K HA 0.324 4.644 4.320 -0.000 0.000 0.276 61 K C -0.740 175.693 176.600 -0.278 0.000 1.022 61 K CA -0.543 55.409 56.287 -0.559 0.000 0.946 61 K CB 0.417 32.561 32.500 -0.594 0.000 1.000 61 K HN 0.599 nan 8.250 nan 0.000 0.468 62 C N 5.112 124.250 119.300 -0.270 0.000 2.376 62 C HA 0.209 4.668 4.460 -0.000 0.000 0.341 62 C C 1.205 176.113 174.990 -0.138 0.000 1.106 62 C CA -0.640 58.289 59.018 -0.148 0.000 1.631 62 C CB -0.682 26.995 27.740 -0.105 0.000 1.649 62 C HN 0.926 nan 8.230 nan 0.000 0.456 63 Q N 0.787 120.510 119.800 -0.127 0.000 2.167 63 Q HA -0.133 4.207 4.340 -0.000 0.000 0.202 63 Q C 1.591 177.549 176.000 -0.069 0.000 0.970 63 Q CA 1.169 56.914 55.803 -0.097 0.000 0.855 63 Q CB 0.099 28.790 28.738 -0.078 0.000 0.911 63 Q HN 0.685 nan 8.270 nan 0.000 0.438 64 N N 0.877 119.550 118.700 -0.045 0.000 2.244 64 N HA -0.080 4.660 4.740 -0.000 0.000 0.183 64 N C 1.679 177.136 175.510 -0.088 0.000 1.016 64 N CA 0.944 53.978 53.050 -0.026 0.000 0.866 64 N CB -0.029 38.490 38.487 0.053 0.000 0.980 64 N HN 0.283 nan 8.380 nan 0.000 0.430 65 I N 0.920 121.432 120.570 -0.097 0.000 2.439 65 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 65 I C 1.509 177.541 176.117 -0.141 0.000 1.139 65 I CA 1.201 62.408 61.300 -0.155 0.000 1.438 65 I CB -0.373 37.571 38.000 -0.093 0.000 1.085 65 I HN 0.220 nan 8.210 nan 0.000 0.427 66 T N -1.570 112.919 114.554 -0.108 0.000 3.086 66 T HA 0.387 4.737 4.350 -0.000 0.000 0.250 66 T C 0.773 175.424 174.700 -0.081 0.000 1.074 66 T CA -0.257 61.788 62.100 -0.091 0.000 0.988 66 T CB -0.155 68.663 68.868 -0.083 0.000 0.988 66 T HN 0.160 nan 8.240 nan 0.000 0.530 67 A N 0.689 123.459 122.820 -0.084 0.000 2.462 67 A HA 0.556 4.876 4.320 -0.000 0.000 0.243 67 A C 1.667 179.216 177.584 -0.059 0.000 1.076 67 A CA 0.202 52.201 52.037 -0.063 0.000 0.773 67 A CB -0.940 18.025 19.000 -0.058 0.000 1.010 67 A HN 1.432 nan 8.150 nan 0.000 0.493 68 G N 1.038 109.812 108.800 -0.044 0.000 2.143 68 G HA2 -0.100 3.859 3.960 -0.000 0.000 0.249 68 G HA3 -0.100 3.859 3.960 -0.000 0.000 0.249 68 G C 0.477 175.354 174.900 -0.038 0.000 0.981 68 G CA 1.294 46.372 45.100 -0.037 0.000 0.665 68 G HN 2.352 nan 8.290 nan 0.000 0.528 69 T N -3.778 110.751 114.554 -0.042 0.000 2.888 69 T HA 0.724 5.074 4.350 -0.000 0.000 0.288 69 T C 0.646 175.325 174.700 -0.034 0.000 1.063 69 T CA -0.625 61.451 62.100 -0.039 0.000 1.010 69 T CB 1.676 70.515 68.868 -0.048 0.000 1.214 69 T HN 0.097 nan 8.240 nan 0.000 0.533 70 R N 0.108 120.590 120.500 -0.030 0.000 2.515 70 R HA 0.239 4.579 4.340 -0.000 0.000 0.294 70 R C -0.126 176.160 176.300 -0.023 0.000 1.021 70 R CA -0.242 55.844 56.100 -0.023 0.000 1.081 70 R CB 0.243 30.532 30.300 -0.019 0.000 1.263 70 R HN 0.572 nan 8.270 nan 0.000 0.557 71 T N 1.254 115.788 114.554 -0.032 0.000 2.817 71 T HA 0.157 4.507 4.350 -0.000 0.000 0.293 71 T C 0.154 174.835 174.700 -0.032 0.000 0.964 71 T CA 0.391 62.473 62.100 -0.031 0.000 1.085 71 T CB 1.659 70.501 68.868 -0.043 0.000 0.921 71 T HN -0.068 nan 8.240 nan 0.000 0.502 72 T N 4.385 118.931 114.554 -0.013 0.000 2.758 72 T HA 0.530 4.879 4.350 -0.000 0.000 0.285 72 T C -0.757 173.938 174.700 -0.008 0.000 0.981 72 T CA -0.568 61.517 62.100 -0.024 0.000 0.965 72 T CB 0.747 69.634 68.868 0.032 0.000 0.927 72 T HN 0.301 nan 8.240 nan 0.000 0.448 73 L N 4.589 125.757 121.223 -0.092 0.000 2.341 73 L HA 0.659 4.998 4.340 -0.000 0.000 0.278 73 L C -1.769 175.018 176.870 -0.138 0.000 1.005 73 L CA -0.685 54.130 54.840 -0.042 0.000 0.818 73 L CB 0.889 42.913 42.059 -0.059 0.000 1.259 73 L HN 0.563 nan 8.230 nan 0.000 0.418 74 Y N 4.538 124.833 120.300 -0.009 0.000 2.468 74 Y HA 0.655 5.205 4.550 -0.000 0.000 0.342 74 Y C -0.560 175.342 175.900 0.003 0.000 1.021 74 Y CA -0.675 57.425 58.100 -0.001 0.000 1.079 74 Y CB 1.953 40.417 38.460 0.007 0.000 1.226 74 Y HN 0.392 nan 8.280 nan 0.000 0.460 75 L N 3.254 124.574 121.223 0.162 0.000 2.305 75 L HA 0.452 4.792 4.340 -0.000 0.000 0.284 75 L C -0.558 176.376 176.870 0.107 0.000 1.013 75 L CA -1.164 53.736 54.840 0.099 0.000 0.819 75 L CB 1.502 43.591 42.059 0.049 0.000 1.227 75 L HN 0.396 nan 8.230 nan 0.000 0.417 76 K N 3.769 124.223 120.400 0.090 0.000 2.312 76 K HA 0.188 4.507 4.320 -0.000 0.000 0.287 76 K C 0.025 176.662 176.600 0.061 0.000 1.062 76 K CA -0.159 56.176 56.287 0.079 0.000 0.934 76 K CB 0.567 33.114 32.500 0.079 0.000 1.027 76 K HN 0.285 nan 8.250 nan 0.000 0.478 77 R N 4.492 125.025 120.500 0.056 0.000 4.496 77 R HA 0.047 4.386 4.340 -0.000 0.000 0.211 77 R C -0.134 176.192 176.300 0.045 0.000 1.738 77 R CA -0.109 56.017 56.100 0.044 0.000 1.528 77 R CB 0.009 30.331 30.300 0.037 0.000 1.414 77 R HN 0.670 nan 8.270 nan 0.000 0.812 78 E N 1.056 121.289 120.200 0.055 0.000 2.338 78 E HA -0.159 4.191 4.350 -0.000 0.000 0.197 78 E C 1.126 177.762 176.600 0.061 0.000 1.007 78 E CA 0.810 57.252 56.400 0.071 0.000 0.849 78 E CB 0.154 29.918 29.700 0.106 0.000 0.774 78 E HN 0.526 nan 8.360 nan 0.000 0.506 79 D N 0.531 120.958 120.400 0.045 0.000 2.263 79 D HA -0.180 4.460 4.640 -0.000 0.000 0.208 79 D C 1.656 177.965 176.300 0.016 0.000 0.971 79 D CA 0.587 54.604 54.000 0.029 0.000 0.867 79 D CB -0.300 40.509 40.800 0.015 0.000 0.929 79 D HN 0.268 nan 8.370 nan 0.000 0.492 80 L N -0.300 120.935 121.223 0.019 0.000 2.592 80 L HA 0.177 4.517 4.340 -0.000 0.000 0.227 80 L C 0.811 177.691 176.870 0.016 0.000 1.127 80 L CA -0.540 54.307 54.840 0.013 0.000 0.884 80 L CB -0.010 42.056 42.059 0.012 0.000 1.065 80 L HN -0.003 nan 8.230 nan 0.000 0.457 81 L N 0.213 121.450 121.223 0.023 0.000 2.426 81 L HA 0.080 4.420 4.340 -0.000 0.000 0.271 81 L C 0.604 177.487 176.870 0.021 0.000 1.169 81 L CA 0.006 54.863 54.840 0.027 0.000 0.836 81 L CB 0.206 42.288 42.059 0.040 0.000 1.112 81 L HN 0.059 nan 8.230 nan 0.000 0.465 82 H N 3.572 122.590 119.070 -0.088 0.000 3.140 82 H HA 0.301 4.856 4.556 -0.000 0.000 0.316 82 H C 1.119 176.396 175.328 -0.084 0.000 0.986 82 H CA 0.950 56.918 56.048 -0.133 0.000 1.397 82 H CB 0.302 29.897 29.762 -0.278 0.000 1.377 82 H HN 0.773 nan 8.280 nan 0.000 0.585 83 G N 2.473 110.921 108.800 -0.585 0.000 2.258 83 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.233 83 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.233 83 G C 1.291 176.083 174.900 -0.179 0.000 1.006 83 G CA 0.692 45.550 45.100 -0.405 0.000 0.620 83 G HN 1.848 nan 8.290 nan 0.000 0.511 84 G N -0.885 107.850 108.800 -0.109 0.000 2.157 84 G HA2 0.354 4.314 3.960 -0.000 0.000 0.248 84 G HA3 0.354 4.314 3.960 -0.000 0.000 0.248 84 G C 0.620 175.512 174.900 -0.013 0.000 0.979 84 G CA 1.181 46.254 45.100 -0.045 0.000 0.650 84 G HN 2.566 nan 8.290 nan 0.000 0.529 85 A N -1.123 121.686 122.820 -0.018 0.000 2.599 85 A HA 0.725 5.045 4.320 -0.000 0.000 0.290 85 A C 0.832 178.428 177.584 0.019 0.000 1.101 85 A CA 0.557 52.617 52.037 0.039 0.000 0.674 85 A CB 0.085 19.087 19.000 0.004 0.000 1.277 85 A HN 1.158 nan 8.150 nan 0.000 0.419 86 H N 0.360 119.445 119.070 0.024 0.000 2.518 86 H HA -0.030 4.526 4.556 -0.000 0.000 0.289 86 H C 0.882 176.247 175.328 0.062 0.000 1.051 86 H CA 1.652 57.725 56.048 0.041 0.000 1.280 86 H CB -0.116 29.668 29.762 0.036 0.000 1.380 86 H HN 0.675 nan 8.280 nan 0.000 0.566 87 K N 0.368 120.393 120.400 -0.625 0.000 2.209 87 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 87 K C 2.003 178.562 176.600 -0.070 0.000 1.048 87 K CA 1.406 57.470 56.287 -0.371 0.000 0.940 87 K CB 0.010 32.362 32.500 -0.247 0.000 0.729 87 K HN 0.272 nan 8.250 nan 0.000 0.451 88 T N 1.628 116.160 114.554 -0.038 0.000 2.759 88 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 88 T C 1.499 176.273 174.700 0.124 0.000 1.042 88 T CA 1.166 63.295 62.100 0.049 0.000 1.140 88 T CB -0.198 68.697 68.868 0.045 0.000 0.864 88 T HN 0.255 nan 8.240 nan 0.000 0.455 89 N N 1.753 120.532 118.700 0.132 0.000 2.043 89 N HA -0.156 4.583 4.740 -0.000 0.000 0.193 89 N C 2.085 177.772 175.510 0.296 0.000 1.037 89 N CA 1.776 54.947 53.050 0.203 0.000 0.851 89 N CB -0.432 38.175 38.487 0.200 0.000 1.027 89 N HN 0.667 nan 8.380 nan 0.000 0.422 90 Q N 0.795 120.758 119.800 0.271 0.000 2.269 90 Q HA 0.029 4.368 4.340 -0.000 0.000 0.201 90 Q C 1.952 178.090 176.000 0.231 0.000 0.946 90 Q CA 0.858 56.867 55.803 0.343 0.000 0.877 90 Q CB -0.511 28.431 28.738 0.341 0.000 0.963 90 Q HN 0.260 nan 8.270 nan 0.000 0.472 91 V N -0.948 119.069 119.914 0.172 0.000 2.407 91 V HA -0.191 3.929 4.120 -0.000 0.000 0.248 91 V C 2.119 178.245 176.094 0.053 0.000 1.055 91 V CA 1.446 63.819 62.300 0.122 0.000 1.049 91 V CB -0.852 31.010 31.823 0.064 0.000 0.662 91 V HN 0.368 nan 8.190 nan 0.000 0.455 92 L N 1.305 122.562 121.223 0.057 0.000 2.017 92 L HA 0.015 4.355 4.340 -0.000 0.000 0.208 92 L C 2.928 179.621 176.870 -0.294 0.000 1.073 92 L CA 1.868 56.709 54.840 0.001 0.000 0.745 92 L CB -1.345 40.829 42.059 0.190 0.000 0.894 92 L HN 0.483 nan 8.230 nan 0.000 0.432 93 G N -1.040 107.339 108.800 -0.701 0.000 2.421 93 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 93 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 93 G C 1.510 176.107 174.900 -0.505 0.000 1.171 93 G CA 0.329 44.420 45.100 -1.683 0.000 0.775 93 G HN 0.366 nan 8.290 nan 0.000 0.543 94 Q N 0.114 119.906 119.800 -0.013 0.000 2.124 94 Q HA -0.035 4.305 4.340 -0.000 0.000 0.202 94 Q C 3.034 179.063 176.000 0.048 0.000 0.977 94 Q CA 1.119 57.041 55.803 0.198 0.000 0.850 94 Q CB -0.246 28.685 28.738 0.322 0.000 0.901 94 Q HN 0.489 nan 8.270 nan 0.000 0.429 95 A N 0.953 123.779 122.820 0.011 0.000 1.877 95 A HA -0.159 4.160 4.320 -0.000 0.000 0.216 95 A C 2.055 179.617 177.584 -0.037 0.000 1.186 95 A CA 1.090 53.126 52.037 -0.001 0.000 0.620 95 A CB -0.653 18.332 19.000 -0.024 0.000 0.822 95 A HN 0.286 nan 8.150 nan 0.000 0.443 96 L N -0.660 120.499 121.223 -0.107 0.000 2.141 96 L HA -0.122 4.217 4.340 -0.000 0.000 0.209 96 L C 2.515 179.484 176.870 0.164 0.000 1.094 96 L CA 0.668 55.468 54.840 -0.066 0.000 0.763 96 L CB -0.411 41.428 42.059 -0.366 0.000 0.908 96 L HN 0.380 nan 8.230 nan 0.000 0.437 97 L N -0.518 120.828 121.223 0.205 0.000 2.046 97 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 97 L C 2.884 179.730 176.870 -0.040 0.000 1.077 97 L CA 1.152 56.061 54.840 0.116 0.000 0.747 97 L CB -0.654 41.435 42.059 0.049 0.000 0.896 97 L HN 0.263 nan 8.230 nan 0.000 0.432 98 A N 0.288 123.039 122.820 -0.114 0.000 1.883 98 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 98 A C 2.289 179.887 177.584 0.022 0.000 1.186 98 A CA 1.853 53.850 52.037 -0.066 0.000 0.624 98 A CB -0.364 18.651 19.000 0.025 0.000 0.822 98 A HN 0.321 nan 8.150 nan 0.000 0.444 99 K N -0.990 119.428 120.400 0.030 0.000 2.148 99 K HA -0.095 4.225 4.320 -0.000 0.000 0.204 99 K C 2.285 178.913 176.600 0.048 0.000 1.050 99 K CA 1.264 57.573 56.287 0.037 0.000 0.942 99 K CB -0.126 32.386 32.500 0.020 0.000 0.724 99 K HN 0.475 nan 8.250 nan 0.000 0.446 100 R N 0.723 121.264 120.500 0.070 0.000 2.189 100 R HA 0.017 4.356 4.340 -0.000 0.000 0.218 100 R C 1.653 177.974 176.300 0.034 0.000 1.074 100 R CA 0.928 57.067 56.100 0.065 0.000 0.991 100 R CB 0.063 30.409 30.300 0.077 0.000 0.883 100 R HN 0.142 nan 8.270 nan 0.000 0.457 101 M N -0.350 119.269 119.600 0.032 0.000 2.561 101 M HA 0.139 4.619 4.480 -0.000 0.000 0.238 101 M C 0.677 177.007 176.300 0.050 0.000 1.131 101 M CA 0.748 56.071 55.300 0.039 0.000 1.046 101 M CB 0.911 33.545 32.600 0.057 0.000 1.532 101 M HN 0.443 nan 8.290 nan 0.000 0.497 102 G N 1.541 110.368 108.800 0.046 0.000 2.198 102 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.260 102 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.260 102 G C -0.124 174.810 174.900 0.058 0.000 1.025 102 G CA 0.041 45.167 45.100 0.044 0.000 0.769 102 G HN 0.327 nan 8.290 nan 0.000 0.507 103 K N 0.067 120.515 120.400 0.080 0.000 2.098 103 K HA 0.621 4.941 4.320 -0.000 0.000 0.261 103 K C 1.309 177.960 176.600 0.084 0.000 0.987 103 K CA 0.087 56.438 56.287 0.107 0.000 0.916 103 K CB 1.536 34.138 32.500 0.170 0.000 1.039 103 K HN 0.455 nan 8.250 nan 0.000 0.455 104 S N -0.614 115.136 115.700 0.084 0.000 2.578 104 S HA 0.164 4.633 4.470 -0.000 0.000 0.228 104 S C 0.029 174.668 174.600 0.065 0.000 1.022 104 S CA -0.377 57.859 58.200 0.060 0.000 0.967 104 S CB 0.419 63.645 63.200 0.043 0.000 0.914 104 S HN 0.578 nan 8.310 nan 0.000 0.515 105 E N 0.744 121.001 120.200 0.096 0.000 2.317 105 E HA 0.577 4.927 4.350 -0.000 0.000 0.270 105 E C -1.497 175.177 176.600 0.123 0.000 0.885 105 E CA -0.892 55.563 56.400 0.090 0.000 0.760 105 E CB 1.800 31.556 29.700 0.093 0.000 1.227 105 E HN 0.096 nan 8.360 nan 0.000 0.434 106 I N 2.639 123.259 120.570 0.083 0.000 2.498 106 I HA 0.411 4.581 4.170 -0.000 0.000 0.290 106 I C -0.498 175.640 176.117 0.036 0.000 1.032 106 I CA -0.625 60.721 61.300 0.078 0.000 1.073 106 I CB 1.607 39.641 38.000 0.056 0.000 1.251 106 I HN 0.511 nan 8.210 nan 0.000 0.426 107 I N 5.013 125.600 120.570 0.028 0.000 2.354 107 I HA 0.673 4.842 4.170 -0.000 0.000 0.292 107 I C 0.070 176.271 176.117 0.140 0.000 0.989 107 I CA -0.329 61.004 61.300 0.055 0.000 1.188 107 I CB 1.891 39.914 38.000 0.039 0.000 1.342 107 I HN 0.661 nan 8.210 nan 0.000 0.457 108 A N 5.843 128.747 122.820 0.140 0.000 2.498 108 A HA 0.742 5.061 4.320 -0.000 0.000 0.298 108 A C -0.914 176.833 177.584 0.272 0.000 1.075 108 A CA -0.634 51.542 52.037 0.232 0.000 0.714 108 A CB 1.699 20.736 19.000 0.061 0.000 1.299 108 A HN 0.633 nan 8.150 nan 0.000 0.407 109 E N 0.669 121.081 120.200 0.353 0.000 2.227 109 E HA 0.775 5.124 4.350 -0.000 0.000 0.268 109 E C -0.761 175.968 176.600 0.213 0.000 0.990 109 E CA -0.487 56.071 56.400 0.263 0.000 0.856 109 E CB 1.837 31.677 29.700 0.234 0.000 1.159 109 E HN 0.632 nan 8.360 nan 0.000 0.401 110 T N -0.216 114.422 114.554 0.139 0.000 2.802 110 T HA 0.578 4.928 4.350 -0.000 0.000 0.311 110 T C -0.098 174.645 174.700 0.071 0.000 1.405 110 T CA 0.023 62.192 62.100 0.115 0.000 1.016 110 T CB 1.167 70.095 68.868 0.101 0.000 1.352 110 T HN 0.500 nan 8.240 nan 0.000 0.498 111 G N 0.772 109.605 108.800 0.055 0.000 2.534 111 G HA2 0.490 4.450 3.960 -0.000 0.000 0.220 111 G HA3 0.490 4.450 3.960 -0.000 0.000 0.220 111 G C 1.484 176.403 174.900 0.031 0.000 1.699 111 G CA 0.628 45.751 45.100 0.038 0.000 0.769 111 G HN 0.999 nan 8.290 nan 0.000 0.632 112 A N -0.585 122.251 122.820 0.027 0.000 2.167 112 A HA 0.444 4.763 4.320 -0.000 0.000 0.214 112 A C 1.958 179.557 177.584 0.025 0.000 1.151 112 A CA 1.665 53.716 52.037 0.022 0.000 0.735 112 A CB -0.461 18.549 19.000 0.016 0.000 0.802 112 A HN 1.906 nan 8.150 nan 0.000 0.467 113 G N -1.516 107.301 108.800 0.030 0.000 2.238 113 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.217 113 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.217 113 G C 1.058 175.964 174.900 0.009 0.000 0.996 113 G CA 0.845 45.958 45.100 0.021 0.000 0.632 113 G HN 0.466 nan 8.290 nan 0.000 0.503 114 Q N 0.427 120.235 119.800 0.014 0.000 2.079 114 Q HA 0.001 4.341 4.340 -0.000 0.000 0.200 114 Q C 1.979 177.976 176.000 -0.005 0.000 0.974 114 Q CA 2.575 58.374 55.803 -0.006 0.000 0.840 114 Q CB -0.555 28.179 28.738 -0.006 0.000 0.898 114 Q HN 0.772 nan 8.270 nan 0.000 0.430 115 H N -1.003 118.030 119.070 -0.061 0.000 2.387 115 H HA 0.002 4.558 4.556 -0.000 0.000 0.299 115 H C 1.654 176.954 175.328 -0.046 0.000 1.090 115 H CA 1.940 57.948 56.048 -0.067 0.000 1.332 115 H CB -0.454 29.265 29.762 -0.070 0.000 1.386 115 H HN 0.367 nan 8.280 nan 0.000 0.516 116 G N -0.263 108.470 108.800 -0.111 0.000 2.421 116 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 116 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 116 G C 1.845 176.654 174.900 -0.151 0.000 1.171 116 G CA 1.195 46.211 45.100 -0.139 0.000 0.775 116 G HN 0.380 nan 8.290 nan 0.000 0.543 117 V N 1.598 121.446 119.914 -0.109 0.000 2.343 117 V HA -0.127 3.992 4.120 -0.000 0.000 0.247 117 V C 3.336 179.357 176.094 -0.122 0.000 1.051 117 V CA 1.977 64.216 62.300 -0.101 0.000 1.036 117 V CB -0.882 30.892 31.823 -0.082 0.000 0.654 117 V HN 0.485 nan 8.190 nan 0.000 0.451 118 A N -0.486 122.243 122.820 -0.152 0.000 1.908 118 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 118 A C 2.489 179.985 177.584 -0.148 0.000 1.181 118 A CA 2.438 54.392 52.037 -0.138 0.000 0.627 118 A CB -0.673 18.256 19.000 -0.119 0.000 0.818 118 A HN 0.506 nan 8.150 nan 0.000 0.445 119 S N -0.636 114.904 115.700 -0.266 0.000 2.387 119 S HA 0.107 4.576 4.470 -0.000 0.000 0.226 119 S C 2.264 176.792 174.600 -0.120 0.000 1.026 119 S CA 0.919 58.983 58.200 -0.226 0.000 0.972 119 S CB -0.312 62.675 63.200 -0.356 0.000 0.814 119 S HN 0.774 nan 8.310 nan 0.000 0.477 120 A N 1.927 124.679 122.820 -0.114 0.000 1.929 120 A HA -0.001 4.318 4.320 -0.000 0.000 0.216 120 A C 2.152 179.714 177.584 -0.037 0.000 1.176 120 A CA 1.412 53.405 52.037 -0.072 0.000 0.628 120 A CB -0.722 18.232 19.000 -0.077 0.000 0.816 120 A HN 0.529 nan 8.150 nan 0.000 0.444 121 L N -1.739 119.474 121.223 -0.016 0.000 2.046 121 L HA 0.084 4.423 4.340 -0.000 0.000 0.208 121 L C 2.404 179.317 176.870 0.071 0.000 1.077 121 L CA 2.182 57.063 54.840 0.068 0.000 0.747 121 L CB -1.173 40.967 42.059 0.135 0.000 0.896 121 L HN 0.160 nan 8.230 nan 0.000 0.432 122 A N -0.336 122.506 122.820 0.035 0.000 1.930 122 A HA -0.079 4.240 4.320 -0.000 0.000 0.217 122 A C 2.427 179.988 177.584 -0.037 0.000 1.175 122 A CA 1.689 53.725 52.037 -0.000 0.000 0.627 122 A CB -0.850 18.154 19.000 0.007 0.000 0.815 122 A HN 0.527 nan 8.150 nan 0.000 0.443 123 S N -0.198 115.486 115.700 -0.026 0.000 2.383 123 S HA 0.036 4.506 4.470 -0.000 0.000 0.227 123 S C 2.285 176.866 174.600 -0.032 0.000 1.026 123 S CA 0.988 59.172 58.200 -0.026 0.000 0.981 123 S CB -0.340 62.845 63.200 -0.024 0.000 0.818 123 S HN 0.763 nan 8.310 nan 0.000 0.472 124 A N 1.438 124.243 122.820 -0.026 0.000 1.877 124 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 124 A C 2.103 179.660 177.584 -0.045 0.000 1.186 124 A CA 1.346 53.369 52.037 -0.024 0.000 0.620 124 A CB -0.732 18.266 19.000 -0.002 0.000 0.822 124 A HN 0.432 nan 8.150 nan 0.000 0.443 125 L N -0.575 120.602 121.223 -0.076 0.000 2.083 125 L HA -0.007 4.333 4.340 -0.000 0.000 0.209 125 L C 1.753 178.534 176.870 -0.149 0.000 1.083 125 L CA 1.723 56.463 54.840 -0.166 0.000 0.752 125 L CB -0.253 41.570 42.059 -0.392 0.000 0.899 125 L HN 0.372 nan 8.230 nan 0.000 0.433 126 L N -0.727 120.426 121.223 -0.117 0.000 2.640 126 L HA 0.368 4.708 4.340 -0.000 0.000 0.230 126 L C 1.162 177.999 176.870 -0.054 0.000 1.123 126 L CA 0.337 55.121 54.840 -0.093 0.000 0.900 126 L CB -0.406 41.595 42.059 -0.096 0.000 1.146 126 L HN 0.434 nan 8.230 nan 0.000 0.484 127 G N 1.431 110.205 108.800 -0.044 0.000 2.256 127 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.272 127 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.272 127 G C -0.201 174.692 174.900 -0.012 0.000 1.076 127 G CA -0.130 44.954 45.100 -0.026 0.000 0.882 127 G HN 0.223 nan 8.290 nan 0.000 0.497 128 L N -0.645 120.573 121.223 -0.009 0.000 2.322 128 L HA 0.549 4.889 4.340 -0.000 0.000 0.279 128 L C 0.746 177.619 176.870 0.004 0.000 1.036 128 L CA -1.000 53.844 54.840 0.008 0.000 0.807 128 L CB 1.736 43.807 42.059 0.020 0.000 1.226 128 L HN 0.136 nan 8.230 nan 0.000 0.433 129 K N 2.086 122.494 120.400 0.013 0.000 2.285 129 K HA 0.272 4.592 4.320 -0.000 0.000 0.286 129 K C -1.101 175.499 176.600 0.000 0.000 1.072 129 K CA -0.363 55.926 56.287 0.004 0.000 0.913 129 K CB 0.865 33.372 32.500 0.012 0.000 1.067 129 K HN 0.613 nan 8.250 nan 0.000 0.479 130 C N 6.583 125.872 119.300 -0.019 0.000 2.298 130 C HA 0.544 5.003 4.460 -0.000 0.000 0.323 130 C C -0.597 174.355 174.990 -0.063 0.000 1.284 130 C CA -0.733 58.264 59.018 -0.034 0.000 1.577 130 C CB -0.194 27.520 27.740 -0.043 0.000 2.249 130 C HN 1.013 nan 8.230 nan 0.000 0.497 131 R N 5.596 126.046 120.500 -0.084 0.000 2.637 131 R HA 0.863 5.203 4.340 -0.000 0.000 0.291 131 R C -1.531 174.625 176.300 -0.240 0.000 0.963 131 R CA -0.723 55.273 56.100 -0.173 0.000 0.901 131 R CB 1.156 31.328 30.300 -0.214 0.000 1.160 131 R HN 0.658 nan 8.270 nan 0.000 0.457 132 I N 2.398 122.797 120.570 -0.285 0.000 2.569 132 I HA 0.344 4.513 4.170 -0.000 0.000 0.296 132 I C -1.026 174.877 176.117 -0.357 0.000 1.028 132 I CA -1.288 59.878 61.300 -0.224 0.000 1.082 132 I CB 1.922 39.852 38.000 -0.117 0.000 1.264 132 I HN 0.539 nan 8.210 nan 0.000 0.429 133 Y N 5.684 125.991 120.300 0.011 0.000 2.342 133 Y HA 0.653 5.203 4.550 -0.000 0.000 0.334 133 Y C 0.039 175.940 175.900 0.000 0.000 1.067 133 Y CA -0.594 57.505 58.100 -0.001 0.000 1.128 133 Y CB 1.681 40.137 38.460 -0.007 0.000 1.200 133 Y HN 0.405 nan 8.280 nan 0.000 0.464 134 M N 2.021 121.699 119.600 0.130 0.000 2.322 134 M HA 0.545 5.024 4.480 -0.000 0.000 0.286 134 M C -0.232 176.080 176.300 0.020 0.000 1.111 134 M CA -0.608 54.730 55.300 0.063 0.000 0.941 134 M CB 1.513 34.131 32.600 0.030 0.000 1.671 134 M HN 0.803 nan 8.290 nan 0.000 0.470 135 G N 2.173 110.980 108.800 0.011 0.000 2.287 135 G HA2 0.280 4.240 3.960 -0.000 0.000 0.235 135 G HA3 0.280 4.240 3.960 -0.000 0.000 0.235 135 G C 0.759 175.622 174.900 -0.062 0.000 1.258 135 G CA 0.349 45.431 45.100 -0.030 0.000 0.884 135 G HN 1.050 nan 8.290 nan 0.000 0.518 136 A N 2.325 125.062 122.820 -0.138 0.000 2.015 136 A HA -0.030 4.289 4.320 -0.000 0.000 0.219 136 A C 2.293 179.865 177.584 -0.020 0.000 1.163 136 A CA 1.682 53.641 52.037 -0.130 0.000 0.646 136 A CB -0.175 18.688 19.000 -0.229 0.000 0.806 136 A HN 0.697 nan 8.150 nan 0.000 0.448 137 K N -0.421 119.979 120.400 -0.000 0.000 2.155 137 K HA -0.097 4.222 4.320 -0.000 0.000 0.203 137 K C 1.084 177.696 176.600 0.021 0.000 1.052 137 K CA 1.254 57.554 56.287 0.022 0.000 0.948 137 K CB -0.083 32.432 32.500 0.024 0.000 0.728 137 K HN 0.390 nan 8.250 nan 0.000 0.448 138 D N 0.325 120.733 120.400 0.013 0.000 2.194 138 D HA -0.085 4.555 4.640 -0.000 0.000 0.204 138 D C 1.921 178.234 176.300 0.022 0.000 0.964 138 D CA 0.661 54.673 54.000 0.020 0.000 0.846 138 D CB -0.031 40.780 40.800 0.018 0.000 0.962 138 D HN -0.106 nan 8.370 nan 0.000 0.490 139 V N 1.664 121.586 119.914 0.013 0.000 2.324 139 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 139 V C 2.486 178.599 176.094 0.031 0.000 1.060 139 V CA 1.638 63.951 62.300 0.021 0.000 1.042 139 V CB -0.343 31.485 31.823 0.008 0.000 0.650 139 V HN 0.196 nan 8.190 nan 0.000 0.450 140 E N 1.101 121.319 120.200 0.031 0.000 2.204 140 E HA -0.195 4.154 4.350 -0.000 0.000 0.194 140 E C 2.156 178.778 176.600 0.038 0.000 0.989 140 E CA 1.225 57.646 56.400 0.036 0.000 0.824 140 E CB 0.018 29.741 29.700 0.038 0.000 0.756 140 E HN 0.786 nan 8.360 nan 0.000 0.477 141 R N -0.507 120.016 120.500 0.039 0.000 2.432 141 R HA 0.198 4.538 4.340 -0.000 0.000 0.260 141 R C 0.421 176.752 176.300 0.052 0.000 0.935 141 R CA -0.110 56.017 56.100 0.046 0.000 1.080 141 R CB 0.458 30.787 30.300 0.048 0.000 1.155 141 R HN -0.114 nan 8.270 nan 0.000 0.531 142 Q N 0.718 120.548 119.800 0.049 0.000 2.366 142 Q HA 0.182 4.522 4.340 -0.000 0.000 0.356 142 Q C 0.137 176.174 176.000 0.061 0.000 0.866 142 Q CA -0.106 55.729 55.803 0.053 0.000 1.109 142 Q CB 1.523 30.286 28.738 0.042 0.000 1.361 142 Q HN 0.140 nan 8.270 nan 0.000 0.404 143 S N 2.025 117.763 115.700 0.063 0.000 2.380 143 S HA -0.160 4.310 4.470 -0.000 0.000 0.229 143 S C -0.745 173.917 174.600 0.104 0.000 1.050 143 S CA 1.960 60.201 58.200 0.068 0.000 1.100 143 S CB -0.314 62.910 63.200 0.040 0.000 0.984 143 S HN 0.289 nan 8.310 nan 0.000 0.434 144 P HA -0.057 nan 4.420 nan 0.000 0.215 144 P C 1.122 178.497 177.300 0.124 0.000 1.157 144 P CA 1.269 64.447 63.100 0.130 0.000 0.874 144 P CB -0.117 31.645 31.700 0.103 0.000 0.790 145 N N -1.021 117.726 118.700 0.078 0.000 2.188 145 N HA -0.091 4.649 4.740 -0.000 0.000 0.184 145 N C 1.759 177.303 175.510 0.057 0.000 1.018 145 N CA 0.799 53.878 53.050 0.049 0.000 0.858 145 N CB -1.144 37.359 38.487 0.027 0.000 0.989 145 N HN -0.030 nan 8.380 nan 0.000 0.426 146 V N 0.811 120.773 119.914 0.081 0.000 2.407 146 V HA -0.201 3.919 4.120 -0.000 0.000 0.248 146 V C 1.973 178.146 176.094 0.131 0.000 1.055 146 V CA 1.202 63.551 62.300 0.082 0.000 1.049 146 V CB -0.569 31.305 31.823 0.084 0.000 0.662 146 V HN 0.157 nan 8.190 nan 0.000 0.455 147 F N 1.221 121.173 119.950 0.003 0.000 2.146 147 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 147 F C 2.496 178.296 175.800 0.000 0.000 1.096 147 F CA 1.513 59.516 58.000 0.004 0.000 1.275 147 F CB -0.364 38.642 39.000 0.010 0.000 1.008 147 F HN 0.026 nan 8.300 nan 0.000 0.480 148 R N -0.352 120.117 120.500 -0.051 0.000 2.096 148 R HA -0.230 4.110 4.340 -0.000 0.000 0.240 148 R C 2.318 178.523 176.300 -0.158 0.000 1.139 148 R CA 2.169 58.186 56.100 -0.140 0.000 0.952 148 R CB -0.630 29.638 30.300 -0.054 0.000 0.854 148 R HN 0.336 nan 8.270 nan 0.000 0.436 149 M N -0.024 119.519 119.600 -0.094 0.000 2.080 149 M HA -0.208 4.272 4.480 -0.000 0.000 0.260 149 M C 2.354 178.586 176.300 -0.112 0.000 1.068 149 M CA 1.800 57.047 55.300 -0.089 0.000 1.109 149 M CB -0.287 32.279 32.600 -0.056 0.000 1.342 149 M HN 0.118 nan 8.290 nan 0.000 0.405 150 R N 0.220 120.644 120.500 -0.127 0.000 2.075 150 R HA -0.068 4.272 4.340 -0.000 0.000 0.232 150 R C 2.137 178.308 176.300 -0.216 0.000 1.126 150 R CA 1.155 57.177 56.100 -0.131 0.000 0.963 150 R CB -0.548 29.721 30.300 -0.052 0.000 0.858 150 R HN 0.365 nan 8.270 nan 0.000 0.435 151 L N 0.317 121.303 121.223 -0.395 0.000 2.081 151 L HA -0.201 4.138 4.340 -0.000 0.000 0.212 151 L C 2.220 178.981 176.870 -0.183 0.000 1.080 151 L CA 1.381 56.007 54.840 -0.357 0.000 0.754 151 L CB -0.264 41.517 42.059 -0.463 0.000 0.893 151 L HN 0.248 nan 8.230 nan 0.000 0.433 152 M N -0.918 118.595 119.600 -0.144 0.000 2.628 152 M HA 0.123 4.602 4.480 -0.000 0.000 0.232 152 M C 1.300 177.561 176.300 -0.066 0.000 1.128 152 M CA 0.759 56.010 55.300 -0.083 0.000 1.040 152 M CB 0.182 32.746 32.600 -0.061 0.000 1.608 152 M HN 0.450 nan 8.290 nan 0.000 0.507 153 G N 0.592 109.347 108.800 -0.076 0.000 2.176 153 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.253 153 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.253 153 G C 0.157 175.027 174.900 -0.050 0.000 0.979 153 G CA 0.062 45.130 45.100 -0.054 0.000 0.641 153 G HN 0.663 nan 8.290 nan 0.000 0.530 154 A N -0.142 122.642 122.820 -0.060 0.000 2.286 154 A HA 0.692 5.012 4.320 -0.000 0.000 0.286 154 A C 0.413 177.960 177.584 -0.060 0.000 1.097 154 A CA 0.360 52.360 52.037 -0.061 0.000 0.821 154 A CB 0.618 19.575 19.000 -0.072 0.000 1.076 154 A HN 0.620 nan 8.150 nan 0.000 0.490 155 E N 1.219 121.377 120.200 -0.070 0.000 2.167 155 E HA 0.455 4.805 4.350 -0.000 0.000 0.284 155 E C -1.413 175.125 176.600 -0.103 0.000 1.016 155 E CA -0.352 56.004 56.400 -0.073 0.000 0.817 155 E CB 0.840 30.498 29.700 -0.071 0.000 1.080 155 E HN 0.332 nan 8.360 nan 0.000 0.397 156 V N 6.966 126.837 119.914 -0.072 0.000 2.398 156 V HA 0.320 4.440 4.120 -0.000 0.000 0.286 156 V C 0.080 176.130 176.094 -0.074 0.000 1.026 156 V CA -0.545 61.708 62.300 -0.078 0.000 0.868 156 V CB 1.288 33.094 31.823 -0.028 0.000 0.982 156 V HN 0.654 nan 8.190 nan 0.000 0.443 157 I N 7.544 128.040 120.570 -0.123 0.000 2.354 157 I HA 0.355 4.525 4.170 -0.000 0.000 0.286 157 I C -2.468 173.667 176.117 0.030 0.000 1.007 157 I CA -1.936 59.330 61.300 -0.057 0.000 1.167 157 I CB 1.989 39.884 38.000 -0.176 0.000 1.320 157 I HN 0.409 nan 8.210 nan 0.000 0.458 158 P HA 0.127 nan 4.420 nan 0.000 0.271 158 P C -0.804 176.406 177.300 -0.150 0.000 1.216 158 P CA -0.168 62.874 63.100 -0.097 0.000 0.776 158 P CB 0.977 32.573 31.700 -0.173 0.000 0.881 159 V N 4.244 124.040 119.914 -0.197 0.000 2.409 159 V HA 0.178 4.297 4.120 -0.000 0.000 0.291 159 V C 0.742 176.688 176.094 -0.247 0.000 1.020 159 V CA -0.205 62.020 62.300 -0.125 0.000 0.848 159 V CB 1.076 32.890 31.823 -0.016 0.000 0.990 159 V HN 0.696 nan 8.190 nan 0.000 0.430 160 H N 1.379 120.473 119.070 0.040 0.000 2.705 160 H HA 0.160 4.715 4.556 -0.000 0.000 0.269 160 H C 1.243 176.581 175.328 0.016 0.000 0.998 160 H CA 0.325 56.389 56.048 0.028 0.000 1.193 160 H CB 0.863 30.641 29.762 0.027 0.000 1.485 160 H HN 0.664 nan 8.280 nan 0.000 0.521 161 S N 0.018 115.779 115.700 0.102 0.000 2.593 161 S HA 0.423 4.893 4.470 -0.000 0.000 0.269 161 S C 1.252 175.870 174.600 0.030 0.000 1.334 161 S CA 0.133 58.369 58.200 0.059 0.000 1.015 161 S CB 1.912 65.136 63.200 0.039 0.000 0.912 161 S HN 0.591 nan 8.310 nan 0.000 0.541 162 G N 1.706 110.516 108.800 0.018 0.000 2.550 162 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.277 162 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.277 162 G C 0.923 175.822 174.900 -0.001 0.000 1.190 162 G CA 1.086 46.185 45.100 -0.003 0.000 0.971 162 G HN 2.093 nan 8.290 nan 0.000 0.559 163 S N 0.392 116.083 115.700 -0.015 0.000 2.603 163 S HA 0.466 4.936 4.470 -0.000 0.000 0.220 163 S C 1.789 176.389 174.600 -0.000 0.000 0.967 163 S CA 1.494 59.687 58.200 -0.011 0.000 0.920 163 S CB -0.063 63.120 63.200 -0.028 0.000 0.773 163 S HN 2.658 nan 8.310 nan 0.000 0.529 164 A N 0.430 123.250 122.820 0.001 0.000 2.869 164 A HA -0.126 4.194 4.320 -0.000 0.000 0.280 164 A C 0.809 178.387 177.584 -0.010 0.000 1.458 164 A CA 1.127 53.161 52.037 -0.006 0.000 0.776 164 A CB -2.702 16.306 19.000 0.013 0.000 1.028 164 A HN 1.326 nan 8.150 nan 0.000 0.547 165 T N -4.931 109.617 114.554 -0.010 0.000 2.598 165 T HA 0.651 5.000 4.350 -0.000 0.000 0.254 165 T C 1.079 175.776 174.700 -0.005 0.000 0.889 165 T CA -0.019 62.077 62.100 -0.006 0.000 1.091 165 T CB 0.131 68.995 68.868 -0.007 0.000 1.437 165 T HN 1.213 nan 8.240 nan 0.000 0.542 166 L N 1.484 122.706 121.223 -0.002 0.000 2.042 166 L HA 0.036 4.376 4.340 -0.000 0.000 0.210 166 L C 2.595 179.455 176.870 -0.016 0.000 1.076 166 L CA 2.320 57.164 54.840 0.007 0.000 0.749 166 L CB -1.092 40.983 42.059 0.028 0.000 0.893 166 L HN 0.855 nan 8.230 nan 0.000 0.432 167 K N -1.581 118.796 120.400 -0.038 0.000 2.211 167 K HA -0.139 4.181 4.320 -0.000 0.000 0.203 167 K C 1.408 178.018 176.600 0.017 0.000 1.050 167 K CA 1.553 57.826 56.287 -0.024 0.000 0.945 167 K CB -0.606 31.864 32.500 -0.050 0.000 0.732 167 K HN 0.400 nan 8.250 nan 0.000 0.451 168 D N 1.602 122.000 120.400 -0.004 0.000 2.183 168 D HA -0.078 4.562 4.640 -0.000 0.000 0.203 168 D C 2.018 178.309 176.300 -0.015 0.000 0.969 168 D CA 1.343 55.342 54.000 -0.003 0.000 0.842 168 D CB 0.030 40.823 40.800 -0.011 0.000 0.957 168 D HN 0.434 nan 8.370 nan 0.000 0.484 169 A N 0.820 123.639 122.820 -0.002 0.000 1.968 169 A HA -0.120 4.199 4.320 -0.000 0.000 0.217 169 A C 2.519 180.100 177.584 -0.006 0.000 1.169 169 A CA 0.729 52.776 52.037 0.016 0.000 0.638 169 A CB -0.814 18.235 19.000 0.081 0.000 0.812 169 A HN 0.285 nan 8.150 nan 0.000 0.446 170 C N 0.121 119.414 119.300 -0.011 0.000 2.413 170 C HA -0.124 4.336 4.460 -0.000 0.000 0.276 170 C C 2.633 177.642 174.990 0.031 0.000 1.248 170 C CA 1.226 60.239 59.018 -0.007 0.000 1.742 170 C CB -1.419 26.125 27.740 -0.326 0.000 2.017 170 C HN 0.647 nan 8.230 nan 0.000 0.481 171 N N 0.787 119.505 118.700 0.030 0.000 2.166 171 N HA -0.134 4.605 4.740 -0.000 0.000 0.186 171 N C 1.659 177.109 175.510 -0.099 0.000 1.019 171 N CA 1.287 54.357 53.050 0.033 0.000 0.856 171 N CB -0.562 37.959 38.487 0.057 0.000 0.993 171 N HN 0.582 nan 8.380 nan 0.000 0.426 172 E N 0.894 120.967 120.200 -0.213 0.000 2.150 172 E HA 0.045 4.395 4.350 -0.000 0.000 0.193 172 E C 1.776 177.961 176.600 -0.692 0.000 0.985 172 E CA 0.971 57.087 56.400 -0.474 0.000 0.814 172 E CB -0.254 29.044 29.700 -0.670 0.000 0.752 172 E HN 0.322 nan 8.360 nan 0.000 0.466 173 A N 0.350 122.842 122.820 -0.547 0.000 1.902 173 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 173 A C 2.173 179.509 177.584 -0.414 0.000 1.181 173 A CA 1.314 53.060 52.037 -0.486 0.000 0.623 173 A CB -0.657 17.977 19.000 -0.609 0.000 0.818 173 A HN 0.337 nan 8.150 nan 0.000 0.443 174 L N -1.418 119.639 121.223 -0.277 0.000 2.291 174 L HA -0.089 4.251 4.340 -0.000 0.000 0.214 174 L C 2.686 179.539 176.870 -0.028 0.000 1.120 174 L CA 0.825 55.605 54.840 -0.100 0.000 0.799 174 L CB -0.352 41.705 42.059 -0.004 0.000 0.925 174 L HN 0.363 nan 8.230 nan 0.000 0.446 175 R N -0.470 119.982 120.500 -0.080 0.000 2.153 175 R HA -0.114 4.226 4.340 -0.000 0.000 0.218 175 R C 1.874 178.171 176.300 -0.004 0.000 1.072 175 R CA 0.974 57.051 56.100 -0.039 0.000 0.990 175 R CB -0.131 30.126 30.300 -0.072 0.000 0.889 175 R HN 0.253 nan 8.270 nan 0.000 0.452 176 D N -0.084 120.302 120.400 -0.023 0.000 2.183 176 D HA -0.164 4.476 4.640 -0.000 0.000 0.205 176 D C 1.509 177.941 176.300 0.219 0.000 0.962 176 D CA 0.639 54.696 54.000 0.094 0.000 0.849 176 D CB -0.031 40.844 40.800 0.126 0.000 0.978 176 D HN 0.123 nan 8.370 nan 0.000 0.488 177 W N 1.672 122.963 121.300 -0.015 0.000 2.342 177 W HA -0.053 4.607 4.660 0.000 0.000 0.297 177 W C -1.196 175.426 176.519 0.171 0.000 1.213 177 W CA 0.819 58.203 57.345 0.065 0.000 1.251 177 W CB -1.494 27.967 29.460 0.000 0.000 1.136 177 W HN 0.181 nan 8.180 nan 0.000 0.526 178 P HA -0.066 nan 4.420 nan 0.000 0.220 178 P C 1.596 179.021 177.300 0.208 0.000 1.148 178 P CA 2.537 65.712 63.100 0.126 0.000 0.803 178 P CB -0.495 31.242 31.700 0.062 0.000 0.782 179 G N -0.884 108.008 108.800 0.153 0.000 2.880 179 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.209 179 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.209 179 G C 1.104 176.049 174.900 0.074 0.000 1.157 179 G CA 0.692 45.850 45.100 0.097 0.000 0.779 179 G HN 0.409 nan 8.290 nan 0.000 0.539 180 S N -0.741 115.050 115.700 0.152 0.000 2.733 180 S HA 0.075 4.544 4.470 -0.000 0.000 0.247 180 S C 1.652 176.352 174.600 0.166 0.000 1.043 180 S CA -0.021 58.266 58.200 0.145 0.000 1.066 180 S CB -0.564 62.773 63.200 0.228 0.000 1.045 180 S HN 0.496 nan 8.310 nan 0.000 0.586 181 Y N 1.837 122.158 120.300 0.035 0.000 2.651 181 Y HA 0.187 4.737 4.550 -0.001 0.000 0.296 181 Y C 1.835 177.777 175.900 0.069 0.000 1.150 181 Y CA 0.910 58.991 58.100 -0.030 0.000 1.348 181 Y CB -0.454 37.598 38.460 -0.681 0.000 0.983 181 Y HN 0.472 nan 8.280 nan 0.000 0.555 182 E N 1.300 121.281 120.200 -0.364 0.000 2.152 182 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 182 E C 1.303 177.893 176.600 -0.017 0.000 0.983 182 E CA 1.757 58.010 56.400 -0.244 0.000 0.818 182 E CB -0.018 29.495 29.700 -0.311 0.000 0.758 182 E HN 0.615 nan 8.360 nan 0.000 0.467 183 T N -2.856 111.721 114.554 0.038 0.000 3.043 183 T HA 0.551 4.900 4.350 -0.000 0.000 0.272 183 T C 0.111 174.911 174.700 0.167 0.000 0.990 183 T CA -0.070 62.081 62.100 0.086 0.000 0.897 183 T CB 1.041 69.941 68.868 0.053 0.000 1.111 183 T HN 0.200 nan 8.240 nan 0.000 0.529 184 A N 1.318 124.298 122.820 0.266 0.000 2.365 184 A HA 0.738 5.058 4.320 -0.000 0.000 0.318 184 A C -1.093 176.826 177.584 0.559 0.000 1.091 184 A CA -0.722 51.515 52.037 0.334 0.000 0.763 184 A CB 1.054 20.247 19.000 0.322 0.000 1.248 184 A HN 0.555 nan 8.150 nan 0.000 0.442 185 H N 0.790 120.037 119.070 0.295 0.000 2.499 185 H HA 0.552 5.108 4.556 -0.000 0.000 0.340 185 H C -1.701 173.618 175.328 -0.016 0.000 1.148 185 H CA -0.739 55.485 56.048 0.293 0.000 1.215 185 H CB 1.017 30.896 29.762 0.195 0.000 1.529 185 H HN 0.558 nan 8.280 nan 0.000 0.510 186 Y N 5.551 125.008 120.300 -1.405 0.000 2.454 186 Y HA 0.274 4.824 4.550 -0.000 0.000 0.345 186 Y C -0.812 174.432 175.900 -1.093 0.000 0.970 186 Y CA -1.522 55.782 58.100 -1.327 0.000 1.204 186 Y CB 0.295 37.569 38.460 -1.975 0.000 1.122 186 Y HN 0.777 nan 8.280 nan 0.000 0.514 187 M N 8.593 127.825 119.600 -0.613 0.000 2.365 187 M HA 0.320 4.800 4.480 -0.000 0.000 0.350 187 M C -1.383 174.645 176.300 -0.454 0.000 1.274 187 M CA -0.222 54.865 55.300 -0.356 0.000 1.252 187 M CB -0.136 32.467 32.600 0.005 0.000 1.297 187 M HN 0.747 nan 8.290 nan 0.000 0.438 188 L N 3.359 123.977 121.223 -1.009 0.000 2.483 188 L HA 0.283 4.623 4.340 -0.000 0.000 0.276 188 L C 1.155 177.653 176.870 -0.621 0.000 1.213 188 L CA 0.274 54.483 54.840 -1.052 0.000 0.843 188 L CB 0.953 42.104 42.059 -1.512 0.000 1.107 188 L HN 0.883 nan 8.230 nan 0.000 0.487 189 G N 1.671 110.010 108.800 -0.770 0.000 3.088 189 G HA2 0.134 4.094 3.960 -0.000 0.000 0.217 189 G HA3 0.134 4.094 3.960 -0.000 0.000 0.217 189 G C 0.253 174.776 174.900 -0.629 0.000 1.159 189 G CA 0.510 44.862 45.100 -1.247 0.000 0.760 189 G HN 0.596 nan 8.290 nan 0.000 0.550 190 T N -1.724 112.559 114.554 -0.451 0.000 2.665 190 T HA 0.522 4.872 4.350 -0.000 0.000 0.303 190 T C -0.913 173.649 174.700 -0.230 0.000 1.334 190 T CA 0.270 62.174 62.100 -0.326 0.000 1.011 190 T CB 1.076 69.662 68.868 -0.470 0.000 1.573 190 T HN 0.264 nan 8.240 nan 0.000 0.492 191 A N 1.150 123.877 122.820 -0.154 0.000 3.118 191 A HA 0.753 5.072 4.320 -0.000 0.000 0.256 191 A C 0.467 178.011 177.584 -0.067 0.000 1.667 191 A CA 0.436 52.421 52.037 -0.086 0.000 1.338 191 A CB -1.530 17.440 19.000 -0.051 0.000 1.127 191 A HN 1.205 nan 8.150 nan 0.000 0.634 192 A N -0.528 122.241 122.820 -0.086 0.000 2.534 192 A HA 0.970 5.290 4.320 -0.000 0.000 0.300 192 A C 0.450 178.042 177.584 0.013 0.000 1.223 192 A CA -0.052 51.999 52.037 0.024 0.000 0.666 192 A CB 0.085 19.121 19.000 0.059 0.000 1.316 192 A HN 2.360 nan 8.150 nan 0.000 0.468 193 G N -1.440 107.396 108.800 0.060 0.000 2.728 193 G HA2 0.100 4.060 3.960 -0.000 0.000 0.294 193 G HA3 0.100 4.060 3.960 -0.000 0.000 0.294 193 G C -3.101 171.720 174.900 -0.131 0.000 1.342 193 G CA -0.227 44.626 45.100 -0.411 0.000 0.866 193 G HN 0.995 nan 8.290 nan 0.000 0.534 194 P HA 0.278 nan 4.420 nan 0.000 0.275 194 P C -0.065 177.301 177.300 0.110 0.000 1.228 194 P CA -0.101 63.013 63.100 0.023 0.000 0.786 194 P CB 0.682 32.398 31.700 0.028 0.000 0.927 195 H N 4.748 123.792 119.070 -0.045 0.000 3.064 195 H HA -0.013 4.543 4.556 -0.001 0.000 0.329 195 H C -1.330 173.931 175.328 -0.112 0.000 1.020 195 H CA -0.325 55.669 56.048 -0.091 0.000 1.402 195 H CB 0.267 29.934 29.762 -0.159 0.000 1.379 195 H HN 0.278 nan 8.280 nan 0.000 0.594 196 P HA -0.029 nan 4.420 nan 0.000 0.261 196 P C 0.282 177.208 177.300 -0.623 0.000 1.352 196 P CA 0.370 62.810 63.100 -1.100 0.000 0.891 196 P CB 0.052 31.073 31.700 -1.132 0.000 1.383 197 Y N 1.553 121.663 120.300 -0.316 0.000 2.181 197 Y HA -0.077 4.473 4.550 -0.000 0.000 0.288 197 Y C -0.214 175.548 175.900 -0.231 0.000 1.146 197 Y CA 1.856 59.782 58.100 -0.290 0.000 1.164 197 Y CB -2.382 35.919 38.460 -0.267 0.000 0.982 197 Y HN 0.169 nan 8.280 nan 0.000 0.515 198 P HA -0.124 nan 4.420 nan 0.000 0.218 198 P C 1.437 178.742 177.300 0.007 0.000 1.148 198 P CA 2.107 65.228 63.100 0.035 0.000 0.822 198 P CB -0.028 31.764 31.700 0.153 0.000 0.784 199 T N -1.094 113.459 114.554 -0.003 0.000 2.937 199 T HA 0.047 4.397 4.350 -0.000 0.000 0.260 199 T C 1.742 176.231 174.700 -0.352 0.000 1.051 199 T CA 0.691 62.771 62.100 -0.034 0.000 1.141 199 T CB -0.651 68.202 68.868 -0.026 0.000 0.879 199 T HN 0.034 nan 8.240 nan 0.000 0.459 200 I N 0.822 120.963 120.570 -0.715 0.000 2.252 200 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 200 I C 2.370 178.094 176.117 -0.655 0.000 1.102 200 I CA 0.914 61.503 61.300 -1.184 0.000 1.385 200 I CB -0.244 37.035 38.000 -1.202 0.000 1.064 200 I HN 0.088 nan 8.210 nan 0.000 0.414 201 V N 0.780 120.521 119.914 -0.288 0.000 2.358 201 V HA -0.252 3.867 4.120 -0.000 0.000 0.246 201 V C 2.613 178.712 176.094 0.008 0.000 1.047 201 V CA 1.745 64.009 62.300 -0.060 0.000 1.035 201 V CB -0.754 31.049 31.823 -0.034 0.000 0.658 201 V HN 0.416 nan 8.190 nan 0.000 0.452 202 R N 0.239 120.725 120.500 -0.025 0.000 2.094 202 R HA -0.218 4.122 4.340 -0.000 0.000 0.239 202 R C 2.253 178.621 176.300 0.113 0.000 1.137 202 R CA 2.028 58.151 56.100 0.039 0.000 0.943 202 R CB -0.238 30.076 30.300 0.024 0.000 0.850 202 R HN 0.470 nan 8.270 nan 0.000 0.433 203 E N -0.157 120.091 120.200 0.081 0.000 2.204 203 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 203 E C 1.573 178.464 176.600 0.485 0.000 0.989 203 E CA 0.837 57.379 56.400 0.238 0.000 0.824 203 E CB -0.084 29.791 29.700 0.291 0.000 0.756 203 E HN 0.366 nan 8.360 nan 0.000 0.477 204 F N 0.467 120.587 119.950 0.283 0.000 2.797 204 F HA 0.095 4.622 4.527 -0.000 0.000 0.302 204 F C 1.760 177.748 175.800 0.313 0.000 1.130 204 F CA 0.364 58.594 58.000 0.383 0.000 1.387 204 F CB 0.136 39.323 39.000 0.312 0.000 1.107 204 F HN -0.060 nan 8.300 nan 0.000 0.577 205 Q N -0.262 119.761 119.800 0.372 0.000 2.189 205 Q HA 0.111 4.451 4.340 -0.000 0.000 0.223 205 Q C 1.919 178.030 176.000 0.184 0.000 0.828 205 Q CA -0.018 55.941 55.803 0.259 0.000 0.967 205 Q CB 0.372 29.235 28.738 0.208 0.000 1.139 205 Q HN 0.508 nan 8.270 nan 0.000 0.497 206 R N 0.528 121.146 120.500 0.196 0.000 2.280 206 R HA 0.001 4.340 4.340 -0.000 0.000 0.207 206 R C 1.913 178.270 176.300 0.094 0.000 1.043 206 R CA 0.651 56.833 56.100 0.136 0.000 1.006 206 R CB -0.398 29.985 30.300 0.139 0.000 0.885 206 R HN 0.068 nan 8.270 nan 0.000 0.467 207 M N 0.551 120.205 119.600 0.089 0.000 2.358 207 M HA -0.046 4.434 4.480 -0.000 0.000 0.264 207 M C 1.673 177.998 176.300 0.042 0.000 1.064 207 M CA 1.431 56.752 55.300 0.036 0.000 1.093 207 M CB -0.815 31.775 32.600 -0.016 0.000 1.401 207 M HN 0.183 nan 8.290 nan 0.000 0.440 208 I N 1.541 122.155 120.570 0.074 0.000 2.099 208 I HA -0.202 3.968 4.170 -0.000 0.000 0.239 208 I C 2.809 178.988 176.117 0.104 0.000 1.066 208 I CA 1.736 63.087 61.300 0.085 0.000 1.324 208 I CB -1.225 36.829 38.000 0.090 0.000 1.037 208 I HN 0.442 nan 8.210 nan 0.000 0.401 209 G N -0.062 108.809 108.800 0.119 0.000 2.421 209 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.217 209 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.217 209 G C 1.494 176.357 174.900 -0.062 0.000 1.143 209 G CA 0.331 45.519 45.100 0.146 0.000 0.784 209 G HN 0.408 nan 8.290 nan 0.000 0.541 210 E N 0.490 120.651 120.200 -0.065 0.000 2.077 210 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 210 E C 2.375 178.940 176.600 -0.059 0.000 0.989 210 E CA 1.125 57.462 56.400 -0.105 0.000 0.800 210 E CB -0.086 29.581 29.700 -0.055 0.000 0.746 210 E HN 0.537 nan 8.360 nan 0.000 0.452 211 E N 0.098 120.292 120.200 -0.011 0.000 2.077 211 E HA -0.141 4.208 4.350 -0.000 0.000 0.193 211 E C 2.166 178.781 176.600 0.026 0.000 0.989 211 E CA 1.436 57.837 56.400 0.003 0.000 0.800 211 E CB -0.048 29.660 29.700 0.013 0.000 0.746 211 E HN 0.160 nan 8.360 nan 0.000 0.452 212 T N 1.239 115.840 114.554 0.078 0.000 2.720 212 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 212 T C 1.813 176.616 174.700 0.172 0.000 1.037 212 T CA 1.558 63.742 62.100 0.141 0.000 1.144 212 T CB -0.144 68.884 68.868 0.266 0.000 0.864 212 T HN 0.132 nan 8.240 nan 0.000 0.444 213 K N 0.991 121.477 120.400 0.143 0.000 2.057 213 K HA -0.039 4.281 4.320 -0.000 0.000 0.207 213 K C 2.510 179.126 176.600 0.027 0.000 1.049 213 K CA 1.274 57.619 56.287 0.097 0.000 0.931 213 K CB -0.328 32.017 32.500 -0.259 0.000 0.714 213 K HN 0.279 nan 8.250 nan 0.000 0.440 214 A N 1.039 123.851 122.820 -0.013 0.000 1.902 214 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 214 A C 2.017 179.592 177.584 -0.015 0.000 1.181 214 A CA 1.524 53.552 52.037 -0.015 0.000 0.623 214 A CB -0.485 18.503 19.000 -0.021 0.000 0.818 214 A HN 0.496 nan 8.150 nan 0.000 0.443 215 Q N -1.314 118.477 119.800 -0.015 0.000 2.079 215 Q HA -0.077 4.262 4.340 -0.000 0.000 0.200 215 Q C 1.997 177.939 176.000 -0.097 0.000 0.974 215 Q CA 1.411 57.191 55.803 -0.039 0.000 0.840 215 Q CB -0.231 28.489 28.738 -0.030 0.000 0.898 215 Q HN 0.666 nan 8.270 nan 0.000 0.430 216 I N 0.289 120.796 120.570 -0.105 0.000 2.353 216 I HA -0.191 3.979 4.170 -0.000 0.000 0.248 216 I C 1.722 177.782 176.117 -0.094 0.000 1.119 216 I CA 0.934 62.117 61.300 -0.195 0.000 1.417 216 I CB 0.103 38.001 38.000 -0.170 0.000 1.078 216 I HN 0.140 nan 8.210 nan 0.000 0.421 217 L N -0.014 121.190 121.223 -0.031 0.000 2.083 217 L HA -0.223 4.117 4.340 -0.000 0.000 0.209 217 L C 2.185 179.043 176.870 -0.019 0.000 1.083 217 L CA 1.754 56.586 54.840 -0.014 0.000 0.752 217 L CB -0.825 41.235 42.059 0.001 0.000 0.899 217 L HN 0.285 nan 8.230 nan 0.000 0.433 218 D N 0.308 120.694 120.400 -0.024 0.000 2.117 218 D HA -0.197 4.443 4.640 -0.000 0.000 0.197 218 D C 2.069 178.363 176.300 -0.011 0.000 0.987 218 D CA 1.521 55.513 54.000 -0.014 0.000 0.829 218 D CB 0.197 40.990 40.800 -0.012 0.000 0.961 218 D HN 0.123 nan 8.370 nan 0.000 0.460 219 K N -0.772 119.609 120.400 -0.033 0.000 2.284 219 K HA 0.129 4.449 4.320 -0.000 0.000 0.198 219 K C 1.344 177.955 176.600 0.018 0.000 1.048 219 K CA 0.612 56.900 56.287 0.000 0.000 0.987 219 K CB 0.513 33.008 32.500 -0.009 0.000 0.800 219 K HN 0.032 nan 8.250 nan 0.000 0.486 220 E N -1.153 119.038 120.200 -0.015 0.000 2.606 220 E HA 0.115 4.464 4.350 -0.000 0.000 0.224 220 E C 0.609 177.214 176.600 0.008 0.000 0.930 220 E CA 0.501 56.910 56.400 0.016 0.000 1.125 220 E CB 1.521 31.224 29.700 0.005 0.000 1.123 220 E HN 0.290 nan 8.360 nan 0.000 0.522 221 G N 3.082 111.881 108.800 -0.001 0.000 2.153 221 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.252 221 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.252 221 G C 0.291 175.196 174.900 0.008 0.000 0.994 221 G CA 1.095 46.199 45.100 0.005 0.000 0.698 221 G HN 0.341 nan 8.290 nan 0.000 0.521 222 R N -1.986 118.517 120.500 0.006 0.000 2.741 222 R HA 0.706 5.046 4.340 -0.000 0.000 0.276 222 R C -0.585 175.726 176.300 0.019 0.000 1.028 222 R CA -1.298 54.811 56.100 0.015 0.000 0.865 222 R CB 0.666 30.973 30.300 0.012 0.000 1.268 222 R HN 0.152 nan 8.270 nan 0.000 0.475 223 L N 0.669 121.914 121.223 0.036 0.000 2.468 223 L HA 0.487 4.827 4.340 -0.000 0.000 0.254 223 L C -1.953 174.909 176.870 -0.014 0.000 1.171 223 L CA -2.285 52.588 54.840 0.054 0.000 0.809 223 L CB 0.610 42.730 42.059 0.103 0.000 1.155 223 L HN 0.449 nan 8.230 nan 0.000 0.473 224 P HA 0.022 nan 4.420 nan 0.000 0.270 224 P C -0.395 176.840 177.300 -0.108 0.000 1.223 224 P CA -0.179 62.851 63.100 -0.118 0.000 0.785 224 P CB 0.541 32.100 31.700 -0.235 0.000 0.923 225 D N -0.128 120.226 120.400 -0.076 0.000 2.224 225 D HA 0.089 4.728 4.640 -0.000 0.000 0.205 225 D C 0.554 176.789 176.300 -0.108 0.000 0.965 225 D CA 1.226 55.182 54.000 -0.073 0.000 0.852 225 D CB 0.283 41.056 40.800 -0.045 0.000 0.947 225 D HN 0.425 nan 8.370 nan 0.000 0.494 226 A N 0.042 122.784 122.820 -0.130 0.000 2.604 226 A HA 0.507 4.827 4.320 -0.000 0.000 0.295 226 A C -1.047 176.432 177.584 -0.174 0.000 1.067 226 A CA -0.749 51.193 52.037 -0.158 0.000 0.683 226 A CB 1.558 20.502 19.000 -0.094 0.000 1.281 226 A HN -0.046 nan 8.150 nan 0.000 0.407 227 V N -0.690 119.099 119.914 -0.209 0.000 2.628 227 V HA 0.926 5.046 4.120 -0.000 0.000 0.306 227 V C -0.694 175.422 176.094 0.036 0.000 1.045 227 V CA -0.709 61.524 62.300 -0.111 0.000 0.905 227 V CB 1.189 32.901 31.823 -0.186 0.000 0.997 227 V HN 0.717 nan 8.190 nan 0.000 0.436 228 I N 3.626 124.255 120.570 0.097 0.000 2.499 228 I HA 0.895 5.065 4.170 -0.000 0.000 0.288 228 I C 0.024 176.212 176.117 0.117 0.000 1.048 228 I CA -0.587 60.788 61.300 0.125 0.000 1.062 228 I CB 2.022 40.086 38.000 0.106 0.000 1.238 228 I HN 1.060 nan 8.210 nan 0.000 0.426 229 A N 4.197 127.079 122.820 0.102 0.000 2.520 229 A HA 0.717 5.036 4.320 -0.000 0.000 0.298 229 A C -0.384 177.176 177.584 -0.040 0.000 1.051 229 A CA -0.724 51.305 52.037 -0.012 0.000 0.690 229 A CB 1.087 20.003 19.000 -0.140 0.000 1.281 229 A HN 0.945 nan 8.150 nan 0.000 0.402 230 C N 0.414 119.685 119.300 -0.049 0.000 2.649 230 C HA 0.758 5.218 4.460 -0.000 0.000 0.377 230 C C 0.168 175.081 174.990 -0.128 0.000 1.321 230 C CA -0.494 58.491 59.018 -0.055 0.000 2.368 230 C CB -0.094 27.626 27.740 -0.033 0.000 2.597 230 C HN 0.729 nan 8.230 nan 0.000 0.678 231 V N 3.337 123.177 119.914 -0.125 0.000 2.398 231 V HA 0.543 4.662 4.120 -0.000 0.000 0.282 231 V C 0.828 176.851 176.094 -0.119 0.000 1.014 231 V CA 0.678 62.874 62.300 -0.172 0.000 0.838 231 V CB 0.693 32.407 31.823 -0.182 0.000 1.018 231 V HN 1.283 nan 8.190 nan 0.000 0.432 232 G N 3.233 111.978 108.800 -0.091 0.000 2.724 232 G HA2 0.227 4.186 3.960 -0.000 0.000 0.217 232 G HA3 0.227 4.186 3.960 -0.000 0.000 0.217 232 G C 1.248 176.184 174.900 0.059 0.000 1.251 232 G CA 0.950 46.033 45.100 -0.027 0.000 0.867 232 G HN 0.802 nan 8.290 nan 0.000 0.590 233 G N -1.248 107.535 108.800 -0.029 0.000 2.762 233 G HA2 0.402 4.361 3.960 -0.000 0.000 0.209 233 G HA3 0.402 4.361 3.960 -0.000 0.000 0.209 233 G C 1.039 175.888 174.900 -0.085 0.000 1.134 233 G CA 0.853 45.884 45.100 -0.115 0.000 0.781 233 G HN 1.638 nan 8.290 nan 0.000 0.528 234 G N 0.026 108.766 108.800 -0.099 0.000 2.227 234 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.168 234 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.168 234 G C 1.527 176.465 174.900 0.064 0.000 1.006 234 G CA 0.970 46.041 45.100 -0.048 0.000 0.684 234 G HN 1.096 nan 8.290 nan 0.000 0.489 235 S N 1.514 117.210 115.700 -0.006 0.000 2.355 235 S HA -0.157 4.313 4.470 -0.000 0.000 0.222 235 S C 2.177 176.771 174.600 -0.011 0.000 1.031 235 S CA 1.770 59.992 58.200 0.037 0.000 0.993 235 S CB -0.607 62.648 63.200 0.092 0.000 0.859 235 S HN 0.930 nan 8.310 nan 0.000 0.453 236 N N 2.889 121.466 118.700 -0.204 0.000 2.188 236 N HA -0.047 4.693 4.740 -0.000 0.000 0.184 236 N C 1.935 177.268 175.510 -0.296 0.000 1.018 236 N CA 1.318 54.095 53.050 -0.455 0.000 0.858 236 N CB -0.591 37.264 38.487 -1.054 0.000 0.989 236 N HN 0.556 nan 8.380 nan 0.000 0.426 237 A N 1.269 123.896 122.820 -0.323 0.000 1.898 237 A HA -0.004 4.316 4.320 -0.000 0.000 0.216 237 A C 2.206 179.415 177.584 -0.625 0.000 1.181 237 A CA 0.784 52.474 52.037 -0.577 0.000 0.620 237 A CB -0.605 18.002 19.000 -0.655 0.000 0.819 237 A HN 0.289 nan 8.150 nan 0.000 0.442 238 I N 0.139 120.607 120.570 -0.171 0.000 2.493 238 I HA -0.052 4.118 4.170 -0.000 0.000 0.254 238 I C 2.210 178.321 176.117 -0.009 0.000 1.160 238 I CA 1.169 62.400 61.300 -0.114 0.000 1.445 238 I CB -0.365 37.558 38.000 -0.128 0.000 1.086 238 I HN 0.230 nan 8.210 nan 0.000 0.433 239 G N -0.058 108.736 108.800 -0.009 0.000 2.421 239 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 239 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 239 G C 1.583 176.541 174.900 0.096 0.000 1.143 239 G CA 0.892 46.032 45.100 0.067 0.000 0.784 239 G HN 0.378 nan 8.290 nan 0.000 0.541 240 M N -0.123 119.515 119.600 0.063 0.000 2.200 240 M HA 0.260 4.740 4.480 -0.000 0.000 0.265 240 M C 1.746 178.323 176.300 0.461 0.000 1.066 240 M CA 1.000 56.430 55.300 0.217 0.000 1.127 240 M CB -0.312 32.370 32.600 0.136 0.000 1.379 240 M HN 0.095 nan 8.290 nan 0.000 0.420 241 F N 0.160 120.234 119.950 0.207 0.000 2.293 241 F HA 0.255 4.782 4.527 -0.000 0.000 0.297 241 F C 2.498 178.430 175.800 0.220 0.000 1.089 241 F CA 0.517 58.658 58.000 0.236 0.000 1.377 241 F CB -1.920 37.172 39.000 0.153 0.000 1.051 241 F HN 0.251 nan 8.300 nan 0.000 0.511 242 A N 0.029 123.041 122.820 0.319 0.000 1.908 242 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 242 A C 1.904 179.558 177.584 0.116 0.000 1.181 242 A CA 2.223 54.378 52.037 0.196 0.000 0.627 242 A CB -1.053 18.030 19.000 0.138 0.000 0.818 242 A HN 0.297 nan 8.150 nan 0.000 0.445 243 D N -2.155 118.252 120.400 0.011 0.000 2.363 243 D HA 0.015 4.655 4.640 -0.000 0.000 0.220 243 D C 0.838 176.966 176.300 -0.286 0.000 0.994 243 D CA 0.568 54.462 54.000 -0.176 0.000 0.890 243 D CB -0.167 40.435 40.800 -0.330 0.000 0.906 243 D HN 0.430 nan 8.370 nan 0.000 0.530 244 F N -0.526 119.468 119.950 0.074 0.000 2.695 244 F HA 0.317 4.843 4.527 -0.000 0.000 0.303 244 F C 1.785 177.598 175.800 0.022 0.000 1.091 244 F CA -0.210 57.814 58.000 0.039 0.000 1.300 244 F CB -0.048 38.967 39.000 0.025 0.000 1.071 244 F HN -0.031 nan 8.300 nan 0.000 0.578 245 I N 0.392 121.070 120.570 0.180 0.000 2.264 245 I HA -0.322 3.848 4.170 -0.000 0.000 0.248 245 I C 1.448 177.622 176.117 0.095 0.000 1.111 245 I CA 1.307 62.681 61.300 0.123 0.000 1.382 245 I CB -0.262 37.819 38.000 0.135 0.000 1.060 245 I HN 0.113 nan 8.210 nan 0.000 0.418 246 N N 0.232 118.984 118.700 0.087 0.000 2.398 246 N HA -0.004 4.736 4.740 -0.000 0.000 0.188 246 N C -0.321 175.228 175.510 0.066 0.000 1.122 246 N CA 0.499 53.590 53.050 0.068 0.000 0.866 246 N CB -0.068 38.452 38.487 0.055 0.000 0.970 246 N HN 0.248 nan 8.380 nan 0.000 0.462 247 D N 0.495 120.952 120.400 0.095 0.000 2.494 247 D HA 0.049 4.689 4.640 -0.000 0.000 0.217 247 D C 1.110 177.452 176.300 0.070 0.000 1.153 247 D CA 0.092 54.152 54.000 0.100 0.000 0.954 247 D CB 0.788 41.700 40.800 0.186 0.000 1.034 247 D HN 0.230 nan 8.370 nan 0.000 0.518 248 T N -1.959 112.620 114.554 0.041 0.000 2.962 248 T HA -0.182 4.168 4.350 -0.000 0.000 0.270 248 T C 1.852 176.551 174.700 -0.001 0.000 1.088 248 T CA 0.879 62.989 62.100 0.017 0.000 1.127 248 T CB -0.021 68.855 68.868 0.013 0.000 0.883 248 T HN 0.248 nan 8.240 nan 0.000 0.493 249 S N 0.461 116.165 115.700 0.005 0.000 2.561 249 S HA 0.166 4.636 4.470 -0.000 0.000 0.225 249 S C 0.638 175.217 174.600 -0.035 0.000 0.977 249 S CA -0.474 57.719 58.200 -0.012 0.000 0.926 249 S CB -0.536 62.664 63.200 -0.001 0.000 0.769 249 S HN 0.349 nan 8.310 nan 0.000 0.533 250 V N 2.761 122.654 119.914 -0.035 0.000 2.408 250 V HA 0.557 4.677 4.120 -0.000 0.000 0.267 250 V C 1.162 177.165 176.094 -0.152 0.000 1.047 250 V CA -0.419 61.818 62.300 -0.105 0.000 0.937 250 V CB 0.337 32.090 31.823 -0.117 0.000 0.999 250 V HN 0.465 nan 8.190 nan 0.000 0.472 251 G N 5.328 114.027 108.800 -0.169 0.000 2.491 251 G HA2 0.452 4.412 3.960 -0.000 0.000 0.242 251 G HA3 0.452 4.412 3.960 -0.000 0.000 0.242 251 G C -0.557 174.152 174.900 -0.318 0.000 1.266 251 G CA -0.433 44.545 45.100 -0.203 0.000 0.844 251 G HN 0.654 nan 8.290 nan 0.000 0.571 252 L N 2.483 123.439 121.223 -0.446 0.000 2.316 252 L HA 0.453 4.792 4.340 -0.000 0.000 0.280 252 L C -0.354 176.109 176.870 -0.678 0.000 1.006 252 L CA -0.411 53.918 54.840 -0.853 0.000 0.836 252 L CB 1.453 42.716 42.059 -1.327 0.000 1.221 252 L HN 0.315 nan 8.230 nan 0.000 0.418 253 I N 2.484 122.837 120.570 -0.362 0.000 2.389 253 I HA 0.488 4.658 4.170 -0.000 0.000 0.288 253 I C 0.528 176.620 176.117 -0.042 0.000 0.999 253 I CA -0.361 60.788 61.300 -0.252 0.000 1.129 253 I CB 1.987 39.908 38.000 -0.132 0.000 1.288 253 I HN 0.601 nan 8.210 nan 0.000 0.444 254 G N 5.415 114.058 108.800 -0.263 0.000 2.371 254 G HA2 0.601 4.561 3.960 -0.000 0.000 0.326 254 G HA3 0.601 4.561 3.960 -0.000 0.000 0.326 254 G C -0.891 173.993 174.900 -0.028 0.000 1.127 254 G CA -0.361 44.717 45.100 -0.037 0.000 0.885 254 G HN 0.326 nan 8.290 nan 0.000 0.477 255 V N 2.587 122.503 119.914 0.004 0.000 2.350 255 V HA 0.295 4.415 4.120 -0.000 0.000 0.285 255 V C 0.043 176.148 176.094 0.018 0.000 1.014 255 V CA -0.735 61.567 62.300 0.002 0.000 0.831 255 V CB 1.018 32.861 31.823 0.033 0.000 1.000 255 V HN 0.794 nan 8.190 nan 0.000 0.433 256 E N 6.333 126.554 120.200 0.035 0.000 2.318 256 E HA 0.355 4.705 4.350 -0.000 0.000 0.265 256 E C -2.472 174.131 176.600 0.004 0.000 1.069 256 E CA -1.948 54.454 56.400 0.004 0.000 0.893 256 E CB 1.254 30.976 29.700 0.037 0.000 1.076 256 E HN 0.419 nan 8.360 nan 0.000 0.414 257 P HA 0.037 nan 4.420 nan 0.000 0.276 257 P C 0.022 177.371 177.300 0.081 0.000 1.243 257 P CA -0.023 63.049 63.100 -0.047 0.000 0.768 257 P CB 1.021 32.577 31.700 -0.240 0.000 0.856 258 G N 2.255 111.140 108.800 0.141 0.000 3.042 258 G HA2 0.304 4.264 3.960 -0.000 0.000 0.212 258 G HA3 0.304 4.264 3.960 -0.000 0.000 0.212 258 G C 0.939 175.936 174.900 0.163 0.000 1.166 258 G CA 0.443 45.607 45.100 0.107 0.000 0.767 258 G HN 0.805 nan 8.290 nan 0.000 0.546 259 G N 0.822 109.712 108.800 0.150 0.000 2.622 259 G HA2 -0.385 3.574 3.960 -0.000 0.000 0.307 259 G HA3 -0.385 3.574 3.960 -0.000 0.000 0.307 259 G C 0.847 175.846 174.900 0.165 0.000 1.226 259 G CA 0.510 45.713 45.100 0.173 0.000 0.997 259 G HN 0.394 nan 8.290 nan 0.000 0.551 260 H N 2.559 121.808 119.070 0.299 0.000 2.547 260 H HA 0.404 4.960 4.556 -0.000 0.000 0.266 260 H C 1.491 176.873 175.328 0.090 0.000 0.988 260 H CA 1.487 57.615 56.048 0.133 0.000 1.147 260 H CB -0.178 29.598 29.762 0.023 0.000 1.365 260 H HN 1.788 nan 8.280 nan 0.000 0.589 261 G N 0.236 109.152 108.800 0.193 0.000 2.653 261 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.656 261 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.656 261 G C 0.419 175.359 174.900 0.066 0.000 1.419 261 G CA -0.563 44.596 45.100 0.099 0.000 0.862 261 G HN -0.014 nan 8.290 nan 0.000 0.639 262 I N 1.608 122.135 120.570 -0.071 0.000 2.163 262 I HA -0.151 4.018 4.170 -0.000 0.000 0.243 262 I C 2.941 179.013 176.117 -0.074 0.000 1.085 262 I CA 2.363 63.511 61.300 -0.253 0.000 1.347 262 I CB -0.906 36.751 38.000 -0.570 0.000 1.044 262 I HN 0.880 nan 8.210 nan 0.000 0.408 263 E N 1.420 121.592 120.200 -0.047 0.000 2.219 263 E HA -0.259 4.091 4.350 -0.000 0.000 0.198 263 E C 1.740 178.365 176.600 0.041 0.000 0.998 263 E CA 2.083 58.484 56.400 0.002 0.000 0.818 263 E CB -1.249 28.451 29.700 -0.001 0.000 0.741 263 E HN 0.615 nan 8.360 nan 0.000 0.477 264 T N -3.396 111.200 114.554 0.069 0.000 3.085 264 T HA 0.254 4.604 4.350 -0.000 0.000 0.263 264 T C 1.663 176.411 174.700 0.079 0.000 1.127 264 T CA 1.166 63.306 62.100 0.067 0.000 1.103 264 T CB -0.314 68.606 68.868 0.086 0.000 0.921 264 T HN 0.442 nan 8.240 nan 0.000 0.510 265 G N 1.326 110.212 108.800 0.143 0.000 2.245 265 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.264 265 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.264 265 G C -0.013 174.886 174.900 -0.002 0.000 0.985 265 G CA 0.242 45.403 45.100 0.102 0.000 0.625 265 G HN 0.645 nan 8.290 nan 0.000 0.536 266 E N 1.108 121.361 120.200 0.089 0.000 2.136 266 E HA 0.494 4.844 4.350 -0.000 0.000 0.246 266 E C 0.316 177.063 176.600 0.245 0.000 1.017 266 E CA -0.102 56.341 56.400 0.072 0.000 0.883 266 E CB 0.142 29.871 29.700 0.049 0.000 1.199 266 E HN 0.880 nan 8.360 nan 0.000 0.447 267 H N -1.585 117.584 119.070 0.165 0.000 2.947 267 H HA 0.667 5.223 4.556 -0.000 0.000 0.290 267 H C 0.043 175.404 175.328 0.056 0.000 1.430 267 H CA -1.264 54.853 56.048 0.114 0.000 1.189 267 H CB 1.103 30.895 29.762 0.050 0.000 1.875 267 H HN 0.169 nan 8.280 nan 0.000 0.568 268 G N -1.039 107.917 108.800 0.259 0.000 4.885 268 G HA2 0.530 4.490 3.960 -0.000 0.000 0.263 268 G HA3 0.530 4.490 3.960 -0.000 0.000 0.263 268 G C -0.590 174.423 174.900 0.188 0.000 1.168 268 G CA -0.014 45.157 45.100 0.119 0.000 0.906 268 G HN 0.847 nan 8.290 nan 0.000 0.575 269 A N 1.702 124.783 122.820 0.434 0.000 3.150 269 A HA 0.664 4.984 4.320 -0.000 0.000 0.328 269 A C -1.104 176.607 177.584 0.211 0.000 1.104 269 A CA -1.202 50.973 52.037 0.230 0.000 0.937 269 A CB 0.947 20.041 19.000 0.156 0.000 1.073 269 A HN 0.182 nan 8.150 nan 0.000 0.497 270 P HA -0.138 nan 4.420 nan 0.000 0.222 270 P C 1.612 178.908 177.300 -0.007 0.000 1.153 270 P CA 0.419 63.568 63.100 0.081 0.000 0.798 270 P CB 0.281 31.996 31.700 0.024 0.000 0.796 271 L N -0.422 120.756 121.223 -0.076 0.000 2.012 271 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 271 L C 2.161 178.923 176.870 -0.180 0.000 1.073 271 L CA 1.847 56.578 54.840 -0.182 0.000 0.748 271 L CB -0.239 41.626 42.059 -0.324 0.000 0.891 271 L HN -0.162 nan 8.230 nan 0.000 0.431 272 K N -1.765 118.506 120.400 -0.215 0.000 2.354 272 K HA 0.122 4.442 4.320 -0.000 0.000 0.194 272 K C 0.931 177.117 176.600 -0.691 0.000 1.045 272 K CA 0.510 56.543 56.287 -0.424 0.000 1.026 272 K CB 0.322 32.509 32.500 -0.521 0.000 0.866 272 K HN 0.487 nan 8.250 nan 0.000 0.530 273 H N -1.211 117.856 119.070 -0.005 0.000 3.078 273 H HA 0.262 4.818 4.556 -0.000 0.000 0.263 273 H C 0.852 176.239 175.328 0.097 0.000 1.177 273 H CA 0.013 56.074 56.048 0.021 0.000 1.128 273 H CB 1.114 30.817 29.762 -0.097 0.000 1.623 273 H HN 0.062 nan 8.280 nan 0.000 0.592 274 G N 0.561 109.441 108.800 0.132 0.000 2.736 274 G HA2 0.585 4.545 3.960 -0.000 0.000 0.229 274 G HA3 0.585 4.545 3.960 -0.000 0.000 0.229 274 G C -0.386 174.554 174.900 0.067 0.000 1.380 274 G CA -0.585 44.579 45.100 0.106 0.000 1.040 274 G HN 0.068 nan 8.290 nan 0.000 0.568 275 R N -1.590 118.942 120.500 0.054 0.000 2.725 275 R HA 0.470 4.809 4.340 -0.000 0.000 0.277 275 R C -0.951 175.390 176.300 0.068 0.000 0.987 275 R CA -0.703 55.432 56.100 0.058 0.000 0.901 275 R CB 2.581 32.909 30.300 0.047 0.000 1.207 275 R HN 0.323 nan 8.270 nan 0.000 0.463 276 V N 2.253 122.226 119.914 0.099 0.000 2.673 276 V HA 0.334 4.454 4.120 -0.000 0.000 0.303 276 V C 0.845 176.988 176.094 0.082 0.000 1.046 276 V CA 0.794 63.175 62.300 0.134 0.000 1.126 276 V CB 1.028 32.965 31.823 0.191 0.000 0.934 276 V HN 0.987 nan 8.190 nan 0.000 0.487 277 G N 4.232 113.080 108.800 0.080 0.000 2.921 277 G HA2 0.749 4.709 3.960 -0.000 0.000 0.291 277 G HA3 0.749 4.709 3.960 -0.000 0.000 0.291 277 G C -1.445 173.467 174.900 0.019 0.000 1.370 277 G CA -0.768 44.356 45.100 0.040 0.000 0.847 277 G HN 0.541 nan 8.290 nan 0.000 0.532 278 I N 0.551 121.112 120.570 -0.015 0.000 2.439 278 I HA 0.541 4.711 4.170 -0.000 0.000 0.285 278 I C -1.339 174.834 176.117 0.093 0.000 1.021 278 I CA -0.612 60.631 61.300 -0.094 0.000 1.091 278 I CB 1.959 39.752 38.000 -0.345 0.000 1.242 278 I HN 0.579 nan 8.210 nan 0.000 0.439 279 Y N 6.499 126.801 120.300 0.002 0.000 2.702 279 Y HA 0.267 4.817 4.550 -0.000 0.000 0.336 279 Y C -0.339 175.700 175.900 0.230 0.000 1.203 279 Y CA -1.552 56.599 58.100 0.085 0.000 1.072 279 Y CB 0.853 39.336 38.460 0.039 0.000 1.327 279 Y HN 0.456 nan 8.280 nan 0.000 0.456 280 F N 3.678 122.862 119.950 -1.276 0.000 3.019 280 F HA -0.088 4.439 4.527 -0.000 0.000 0.259 280 F C 1.058 176.745 175.800 -0.188 0.000 0.976 280 F CA 2.488 60.072 58.000 -0.693 0.000 0.876 280 F CB -0.877 37.706 39.000 -0.695 0.000 0.784 280 F HN 1.539 nan 8.300 nan 0.000 0.786 281 G N 0.692 109.432 108.800 -0.100 0.000 2.176 281 G HA2 -0.264 3.695 3.960 -0.000 0.000 0.253 281 G HA3 -0.264 3.695 3.960 -0.000 0.000 0.253 281 G C 0.228 175.214 174.900 0.143 0.000 0.979 281 G CA 0.466 45.550 45.100 -0.025 0.000 0.641 281 G HN 1.391 nan 8.290 nan 0.000 0.530 282 M N -2.005 117.691 119.600 0.160 0.000 2.569 282 M HA 0.752 5.232 4.480 -0.000 0.000 0.279 282 M C -0.849 175.526 176.300 0.124 0.000 1.253 282 M CA -1.171 54.264 55.300 0.226 0.000 0.867 282 M CB 1.847 34.558 32.600 0.184 0.000 1.727 282 M HN -0.008 nan 8.290 nan 0.000 0.467 283 K N 1.600 122.101 120.400 0.168 0.000 2.234 283 K HA 0.827 5.147 4.320 -0.000 0.000 0.277 283 K C -1.461 175.332 176.600 0.321 0.000 1.038 283 K CA -0.106 56.263 56.287 0.136 0.000 0.888 283 K CB 1.137 33.750 32.500 0.189 0.000 1.091 283 K HN 0.872 nan 8.250 nan 0.000 0.467 284 A N 4.913 127.898 122.820 0.275 0.000 2.566 284 A HA 0.493 4.813 4.320 -0.000 0.000 0.290 284 A C -2.977 174.716 177.584 0.181 0.000 1.071 284 A CA -1.357 50.851 52.037 0.285 0.000 0.658 284 A CB 1.236 20.357 19.000 0.201 0.000 1.285 284 A HN 0.527 nan 8.150 nan 0.000 0.427 285 P HA 0.410 nan 4.420 nan 0.000 0.268 285 P C -0.749 176.571 177.300 0.034 0.000 1.204 285 P CA 0.415 63.543 63.100 0.047 0.000 0.768 285 P CB 0.279 31.957 31.700 -0.036 0.000 0.842 286 M N 2.644 122.261 119.600 0.029 0.000 2.572 286 M HA 0.417 4.896 4.480 -0.000 0.000 0.299 286 M C -0.337 175.952 176.300 -0.019 0.000 1.205 286 M CA -1.060 54.236 55.300 -0.006 0.000 0.876 286 M CB 1.718 34.320 32.600 0.004 0.000 1.728 286 M HN 0.200 nan 8.290 nan 0.000 0.458 287 M N 3.135 122.698 119.600 -0.060 0.000 2.194 287 M HA 0.255 4.735 4.480 -0.000 0.000 0.347 287 M C -0.144 176.103 176.300 -0.089 0.000 1.439 287 M CA 0.373 55.632 55.300 -0.069 0.000 1.131 287 M CB -0.736 31.799 32.600 -0.108 0.000 1.733 287 M HN 0.598 nan 8.290 nan 0.000 0.467 288 Q N 1.340 121.103 119.800 -0.062 0.000 2.482 288 Q HA 0.634 4.974 4.340 -0.000 0.000 0.286 288 Q C -0.594 175.378 176.000 -0.047 0.000 1.007 288 Q CA -1.052 54.709 55.803 -0.070 0.000 0.801 288 Q CB 1.107 29.808 28.738 -0.062 0.000 1.455 288 Q HN 0.623 nan 8.270 nan 0.000 0.398 289 T N -1.777 112.745 114.554 -0.053 0.000 2.726 289 T HA 0.444 4.794 4.350 -0.000 0.000 0.294 289 T C 1.286 175.974 174.700 -0.021 0.000 1.013 289 T CA 0.034 62.113 62.100 -0.036 0.000 0.996 289 T CB 0.801 69.646 68.868 -0.038 0.000 1.016 289 T HN 0.810 nan 8.240 nan 0.000 0.529 290 A N 1.000 123.813 122.820 -0.012 0.000 2.024 290 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 290 A C 1.828 179.408 177.584 -0.006 0.000 1.164 290 A CA 1.735 53.770 52.037 -0.004 0.000 0.643 290 A CB -0.962 18.038 19.000 -0.000 0.000 0.806 290 A HN 0.977 nan 8.150 nan 0.000 0.451 291 D N -2.599 117.793 120.400 -0.013 0.000 2.328 291 D HA 0.308 4.948 4.640 -0.000 0.000 0.221 291 D C 1.025 177.314 176.300 -0.019 0.000 1.072 291 D CA 0.740 54.732 54.000 -0.013 0.000 0.850 291 D CB -0.503 40.290 40.800 -0.011 0.000 0.922 291 D HN 0.796 nan 8.370 nan 0.000 0.516 292 G N 0.113 108.897 108.800 -0.026 0.000 2.131 292 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.223 292 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.223 292 G C -0.127 174.738 174.900 -0.060 0.000 0.990 292 G CA -0.397 44.682 45.100 -0.034 0.000 0.671 292 G HN 0.311 nan 8.290 nan 0.000 0.521 293 Q N 0.252 120.012 119.800 -0.067 0.000 2.293 293 Q HA 0.479 4.818 4.340 -0.000 0.000 0.251 293 Q C 0.790 176.705 176.000 -0.141 0.000 0.930 293 Q CA -0.335 55.409 55.803 -0.098 0.000 0.893 293 Q CB 1.423 30.114 28.738 -0.079 0.000 1.215 293 Q HN 0.348 nan 8.270 nan 0.000 0.425 294 I N 1.676 122.111 120.570 -0.225 0.000 2.519 294 I HA 0.197 4.367 4.170 -0.000 0.000 0.287 294 I C 0.816 176.804 176.117 -0.215 0.000 1.047 294 I CA 0.065 61.196 61.300 -0.282 0.000 1.381 294 I CB 0.503 38.173 38.000 -0.549 0.000 1.417 294 I HN 0.514 nan 8.210 nan 0.000 0.540 295 E N 3.378 123.470 120.200 -0.179 0.000 2.316 295 E HA 0.425 4.775 4.350 -0.000 0.000 0.258 295 E C -0.762 175.755 176.600 -0.138 0.000 0.952 295 E CA -0.822 55.496 56.400 -0.136 0.000 0.818 295 E CB 1.806 31.441 29.700 -0.108 0.000 1.260 295 E HN 0.476 nan 8.360 nan 0.000 0.416 296 E N 0.214 120.353 120.200 -0.101 0.000 2.314 296 E HA 0.284 4.634 4.350 -0.000 0.000 0.262 296 E C -0.830 175.722 176.600 -0.080 0.000 1.093 296 E CA -0.306 56.042 56.400 -0.086 0.000 0.908 296 E CB 1.421 31.096 29.700 -0.042 0.000 1.091 296 E HN 0.128 nan 8.360 nan 0.000 0.425 297 S N 0.731 116.385 115.700 -0.077 0.000 2.554 297 S HA 0.222 4.692 4.470 -0.000 0.000 0.278 297 S C -1.272 173.307 174.600 -0.035 0.000 1.242 297 S CA -0.460 57.699 58.200 -0.068 0.000 1.051 297 S CB 0.360 63.515 63.200 -0.075 0.000 0.986 297 S HN 0.374 nan 8.310 nan 0.000 0.502 298 Y N 2.362 122.607 120.300 -0.091 0.000 2.341 298 Y HA 0.646 5.196 4.550 -0.000 0.000 0.337 298 Y C -0.151 175.702 175.900 -0.078 0.000 1.014 298 Y CA -0.243 57.806 58.100 -0.084 0.000 1.111 298 Y CB 1.176 39.580 38.460 -0.093 0.000 1.194 298 Y HN 0.569 nan 8.280 nan 0.000 0.462 299 S N 5.823 120.594 115.700 -1.548 0.000 2.547 299 S HA 0.299 4.768 4.470 -0.000 0.000 0.270 299 S C 0.274 174.271 174.600 -1.006 0.000 1.150 299 S CA -0.756 56.737 58.200 -1.178 0.000 0.850 299 S CB 0.989 63.906 63.200 -0.472 0.000 1.118 299 S HN 0.968 nan 8.310 nan 0.000 0.461 300 I N 2.847 123.126 120.570 -0.485 0.000 2.454 300 I HA -0.028 4.142 4.170 -0.000 0.000 0.254 300 I C 0.844 176.903 176.117 -0.097 0.000 1.156 300 I CA 1.242 62.454 61.300 -0.146 0.000 1.433 300 I CB -0.132 37.866 38.000 -0.003 0.000 1.082 300 I HN 0.688 nan 8.210 nan 0.000 0.432 301 S N 0.441 116.089 115.700 -0.087 0.000 2.465 301 S HA 0.464 4.934 4.470 -0.000 0.000 0.279 301 S C 0.936 175.477 174.600 -0.099 0.000 1.201 301 S CA -0.166 58.006 58.200 -0.047 0.000 1.053 301 S CB 1.705 64.923 63.200 0.030 0.000 0.953 301 S HN 0.295 nan 8.310 nan 0.000 0.488 302 A N 3.726 126.513 122.820 -0.056 0.000 2.119 302 A HA 0.241 4.561 4.320 -0.000 0.000 0.217 302 A C 1.939 179.499 177.584 -0.040 0.000 1.153 302 A CA 0.984 52.991 52.037 -0.051 0.000 0.692 302 A CB -1.022 17.971 19.000 -0.012 0.000 0.799 302 A HN 1.090 nan 8.150 nan 0.000 0.458 303 G N -0.881 107.900 108.800 -0.031 0.000 2.813 303 G HA2 0.224 4.184 3.960 -0.000 0.000 0.209 303 G HA3 0.224 4.184 3.960 -0.000 0.000 0.209 303 G C 0.839 175.720 174.900 -0.032 0.000 1.150 303 G CA 0.077 45.167 45.100 -0.015 0.000 0.785 303 G HN 0.423 nan 8.290 nan 0.000 0.535 304 L N 1.788 122.961 121.223 -0.084 0.000 2.928 304 L HA 0.202 4.542 4.340 -0.000 0.000 0.236 304 L C 0.929 177.756 176.870 -0.072 0.000 1.290 304 L CA -0.204 54.572 54.840 -0.105 0.000 1.099 304 L CB 0.320 42.243 42.059 -0.227 0.000 1.437 304 L HN 0.171 nan 8.230 nan 0.000 0.493 305 D N -0.799 119.586 120.400 -0.025 0.000 2.339 305 D HA -0.104 4.536 4.640 -0.000 0.000 0.217 305 D C 0.634 176.955 176.300 0.035 0.000 1.050 305 D CA -0.403 53.585 54.000 -0.020 0.000 0.856 305 D CB 0.044 40.833 40.800 -0.019 0.000 0.922 305 D HN 0.098 nan 8.370 nan 0.000 0.518 306 F N 3.317 123.216 119.950 -0.085 0.000 2.543 306 F HA 0.183 4.710 4.527 -0.001 0.000 0.375 306 F C -1.596 174.169 175.800 -0.058 0.000 1.075 306 F CA -2.198 55.752 58.000 -0.083 0.000 1.225 306 F CB 1.031 39.980 39.000 -0.087 0.000 1.099 306 F HN -0.191 nan 8.300 nan 0.000 0.561 307 P HA 0.050 nan 4.420 nan 0.000 0.255 307 P C -0.178 176.902 177.300 -0.366 0.000 1.301 307 P CA 0.439 63.319 63.100 -0.366 0.000 0.817 307 P CB 0.506 32.028 31.700 -0.296 0.000 1.259 308 S N -1.466 113.901 115.700 -0.555 0.000 3.331 308 S HA 0.682 5.152 4.470 -0.000 0.000 0.316 308 S C -1.355 173.307 174.600 0.104 0.000 1.104 308 S CA -0.550 57.539 58.200 -0.185 0.000 0.977 308 S CB 1.213 64.314 63.200 -0.165 0.000 1.370 308 S HN -0.127 nan 8.310 nan 0.000 0.731 309 V N 0.354 120.414 119.914 0.242 0.000 3.077 309 V HA 0.686 4.806 4.120 -0.000 0.000 0.299 309 V C 0.097 176.317 176.094 0.210 0.000 1.276 309 V CA 0.034 62.462 62.300 0.214 0.000 0.993 309 V CB 1.342 33.166 31.823 0.002 0.000 1.076 309 V HN 1.207 nan 8.190 nan 0.000 0.434 310 G N 4.969 113.873 108.800 0.173 0.000 2.432 310 G HA2 0.354 4.313 3.960 -0.000 0.000 0.239 310 G HA3 0.354 4.313 3.960 -0.000 0.000 0.239 310 G C -1.323 173.585 174.900 0.013 0.000 1.291 310 G CA -0.176 44.992 45.100 0.113 0.000 0.863 310 G HN 0.674 nan 8.290 nan 0.000 0.560 311 P HA -0.163 nan 4.420 nan 0.000 0.220 311 P C 1.388 178.589 177.300 -0.166 0.000 1.148 311 P CA 1.035 64.154 63.100 0.031 0.000 0.803 311 P CB 0.269 32.156 31.700 0.313 0.000 0.782 312 Q N -0.993 118.421 119.800 -0.643 0.000 2.167 312 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 312 Q C 2.214 178.010 176.000 -0.340 0.000 0.970 312 Q CA 1.106 56.404 55.803 -0.842 0.000 0.855 312 Q CB -0.275 27.685 28.738 -1.296 0.000 0.911 312 Q HN 0.359 nan 8.270 nan 0.000 0.438 313 H N -0.720 118.244 119.070 -0.176 0.000 2.395 313 H HA -0.003 4.553 4.556 -0.000 0.000 0.299 313 H C 1.921 177.054 175.328 -0.323 0.000 1.070 313 H CA 1.260 57.231 56.048 -0.129 0.000 1.356 313 H CB -0.032 29.579 29.762 -0.251 0.000 1.401 313 H HN 0.420 nan 8.280 nan 0.000 0.524 314 A N 0.794 123.412 122.820 -0.337 0.000 1.933 314 A HA -0.217 4.102 4.320 -0.000 0.000 0.218 314 A C 2.253 179.579 177.584 -0.430 0.000 1.175 314 A CA 1.367 52.997 52.037 -0.680 0.000 0.628 314 A CB -0.865 17.302 19.000 -1.388 0.000 0.814 314 A HN 0.461 nan 8.150 nan 0.000 0.444 315 Y N 0.325 120.520 120.300 -0.175 0.000 2.200 315 Y HA -0.060 4.490 4.550 -0.000 0.000 0.290 315 Y C 1.849 177.845 175.900 0.161 0.000 1.137 315 Y CA 1.585 59.822 58.100 0.228 0.000 1.163 315 Y CB -0.284 38.413 38.460 0.395 0.000 0.988 315 Y HN 0.194 nan 8.280 nan 0.000 0.518 316 L N 0.285 121.516 121.223 0.014 0.000 2.141 316 L HA -0.198 4.141 4.340 -0.000 0.000 0.209 316 L C 2.232 179.127 176.870 0.042 0.000 1.094 316 L CA 1.533 56.355 54.840 -0.031 0.000 0.763 316 L CB -0.622 41.540 42.059 0.171 0.000 0.908 316 L HN 0.288 nan 8.230 nan 0.000 0.437 317 N N -0.431 118.354 118.700 0.142 0.000 2.084 317 N HA -0.229 4.511 4.740 -0.000 0.000 0.190 317 N C 2.040 177.572 175.510 0.037 0.000 1.030 317 N CA 1.677 54.819 53.050 0.152 0.000 0.849 317 N CB -0.069 38.449 38.487 0.053 0.000 1.012 317 N HN 0.124 nan 8.380 nan 0.000 0.423 318 S N -0.274 115.435 115.700 0.015 0.000 2.402 318 S HA -0.054 4.415 4.470 -0.000 0.000 0.229 318 S C 1.766 176.359 174.600 -0.010 0.000 1.021 318 S CA 1.056 59.294 58.200 0.064 0.000 0.974 318 S CB -0.584 62.754 63.200 0.230 0.000 0.800 318 S HN 0.519 nan 8.310 nan 0.000 0.484 319 I N -2.524 117.970 120.570 -0.127 0.000 3.684 319 I HA 0.427 4.597 4.170 -0.000 0.000 0.304 319 I C 1.425 177.499 176.117 -0.072 0.000 1.278 319 I CA 0.479 61.702 61.300 -0.128 0.000 1.272 319 I CB -0.634 37.219 38.000 -0.246 0.000 1.029 319 I HN 0.376 nan 8.210 nan 0.000 0.458 320 G N 2.475 111.247 108.800 -0.046 0.000 2.136 320 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.242 320 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.242 320 G C 0.932 175.804 174.900 -0.045 0.000 0.989 320 G CA 0.589 45.672 45.100 -0.029 0.000 0.682 320 G HN 0.505 nan 8.290 nan 0.000 0.522 321 R N 0.539 121.005 120.500 -0.058 0.000 2.100 321 R HA 0.614 4.953 4.340 -0.000 0.000 0.220 321 R C 1.373 177.607 176.300 -0.111 0.000 1.091 321 R CA 2.051 58.110 56.100 -0.068 0.000 0.986 321 R CB -0.205 30.063 30.300 -0.054 0.000 0.888 321 R HN 1.101 nan 8.270 nan 0.000 0.444 322 A N -0.005 122.768 122.820 -0.079 0.000 2.356 322 A HA 0.593 4.913 4.320 -0.000 0.000 0.323 322 A C -1.461 176.003 177.584 -0.200 0.000 1.119 322 A CA -0.846 51.063 52.037 -0.214 0.000 0.790 322 A CB 1.088 19.986 19.000 -0.171 0.000 1.273 322 A HN 0.281 nan 8.150 nan 0.000 0.452 323 D N 0.140 120.304 120.400 -0.393 0.000 2.362 323 D HA 0.538 5.178 4.640 -0.000 0.000 0.247 323 D C -1.582 174.399 176.300 -0.533 0.000 1.050 323 D CA 0.432 54.263 54.000 -0.283 0.000 0.839 323 D CB 1.531 42.221 40.800 -0.183 0.000 1.283 323 D HN 0.417 nan 8.370 nan 0.000 0.477 324 Y N -0.015 120.252 120.300 -0.056 0.000 2.425 324 Y HA 0.439 4.989 4.550 -0.000 0.000 0.344 324 Y C 0.413 176.257 175.900 -0.093 0.000 0.969 324 Y CA -0.866 57.195 58.100 -0.065 0.000 1.052 324 Y CB 1.989 40.417 38.460 -0.054 0.000 1.215 324 Y HN 0.158 nan 8.280 nan 0.000 0.451 325 V N -0.966 118.930 119.914 -0.030 0.000 3.156 325 V HA 0.961 5.081 4.120 -0.000 0.000 0.311 325 V C -0.626 175.466 176.094 -0.004 0.000 1.208 325 V CA -1.028 61.232 62.300 -0.068 0.000 1.063 325 V CB 1.708 33.354 31.823 -0.296 0.000 1.098 325 V HN 0.753 nan 8.190 nan 0.000 0.452 326 S N 0.667 116.389 115.700 0.036 0.000 2.599 326 S HA 0.882 5.352 4.470 -0.000 0.000 0.287 326 S C -1.185 173.477 174.600 0.103 0.000 1.105 326 S CA -0.734 57.512 58.200 0.076 0.000 0.899 326 S CB 1.998 65.244 63.200 0.076 0.000 1.100 326 S HN 0.889 nan 8.310 nan 0.000 0.482 327 I N 2.386 123.050 120.570 0.158 0.000 2.619 327 I HA 0.405 4.575 4.170 -0.000 0.000 0.292 327 I C 0.577 176.780 176.117 0.143 0.000 1.100 327 I CA -0.212 61.175 61.300 0.144 0.000 1.043 327 I CB 2.266 40.355 38.000 0.148 0.000 1.239 327 I HN 1.072 nan 8.210 nan 0.000 0.420 328 T N 0.308 114.904 114.554 0.069 0.000 2.847 328 T HA 0.238 4.588 4.350 -0.000 0.000 0.279 328 T C 0.839 175.548 174.700 0.016 0.000 0.984 328 T CA -0.456 61.691 62.100 0.077 0.000 0.988 328 T CB 1.281 70.194 68.868 0.075 0.000 1.040 328 T HN 0.438 nan 8.240 nan 0.000 0.528 329 D N 0.409 120.850 120.400 0.069 0.000 2.133 329 D HA -0.099 4.541 4.640 -0.000 0.000 0.195 329 D C 1.612 177.908 176.300 -0.008 0.000 0.997 329 D CA 1.357 55.376 54.000 0.032 0.000 0.840 329 D CB -0.282 40.582 40.800 0.107 0.000 0.947 329 D HN 0.596 nan 8.370 nan 0.000 0.452 330 D N 0.148 120.569 120.400 0.034 0.000 2.183 330 D HA -0.059 4.580 4.640 -0.000 0.000 0.203 330 D C 1.896 178.191 176.300 -0.008 0.000 0.969 330 D CA 0.485 54.497 54.000 0.020 0.000 0.842 330 D CB -0.094 40.731 40.800 0.041 0.000 0.957 330 D HN 0.361 nan 8.370 nan 0.000 0.484 331 E N 0.556 120.744 120.200 -0.021 0.000 2.106 331 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 331 E C 2.059 178.613 176.600 -0.077 0.000 0.984 331 E CA 0.930 57.311 56.400 -0.033 0.000 0.806 331 E CB 0.007 29.697 29.700 -0.018 0.000 0.750 331 E HN 0.174 nan 8.360 nan 0.000 0.458 332 A N 1.102 123.804 122.820 -0.196 0.000 1.902 332 A HA -0.162 4.157 4.320 -0.000 0.000 0.217 332 A C 2.175 179.720 177.584 -0.065 0.000 1.181 332 A CA 1.046 52.924 52.037 -0.266 0.000 0.623 332 A CB -0.611 17.943 19.000 -0.742 0.000 0.818 332 A HN 0.131 nan 8.150 nan 0.000 0.443 333 L N -0.613 120.576 121.223 -0.057 0.000 2.046 333 L HA -0.193 4.146 4.340 -0.000 0.000 0.208 333 L C 2.756 179.675 176.870 0.082 0.000 1.077 333 L CA 1.647 56.484 54.840 -0.005 0.000 0.747 333 L CB -0.456 41.583 42.059 -0.033 0.000 0.896 333 L HN 0.491 nan 8.230 nan 0.000 0.432 334 E N 0.725 120.955 120.200 0.049 0.000 2.077 334 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 334 E C 2.119 178.772 176.600 0.089 0.000 0.989 334 E CA 1.562 58.002 56.400 0.066 0.000 0.800 334 E CB 0.083 29.805 29.700 0.036 0.000 0.746 334 E HN 0.450 nan 8.360 nan 0.000 0.452 335 A N 0.294 123.157 122.820 0.072 0.000 1.969 335 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 335 A C 2.034 179.686 177.584 0.114 0.000 1.169 335 A CA 1.024 53.102 52.037 0.067 0.000 0.635 335 A CB -0.814 18.209 19.000 0.038 0.000 0.810 335 A HN 0.406 nan 8.150 nan 0.000 0.445 336 F N 0.810 120.755 119.950 -0.007 0.000 2.134 336 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 336 F C 2.095 177.904 175.800 0.015 0.000 1.097 336 F CA 2.036 60.039 58.000 0.005 0.000 1.264 336 F CB -0.136 38.864 39.000 0.000 0.000 1.001 336 F HN 0.106 nan 8.300 nan 0.000 0.479 337 K N -0.609 120.005 120.400 0.357 0.000 2.097 337 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 337 K C 2.006 178.663 176.600 0.095 0.000 1.049 337 K CA 1.840 58.258 56.287 0.219 0.000 0.933 337 K CB -0.522 32.091 32.500 0.188 0.000 0.717 337 K HN 0.229 nan 8.250 nan 0.000 0.442 338 T N 1.736 116.355 114.554 0.108 0.000 2.746 338 T HA -0.122 4.227 4.350 -0.000 0.000 0.267 338 T C 1.712 176.483 174.700 0.120 0.000 1.039 338 T CA 0.938 63.130 62.100 0.153 0.000 1.142 338 T CB -0.133 68.799 68.868 0.105 0.000 0.866 338 T HN 0.059 nan 8.240 nan 0.000 0.444 339 L N 0.563 121.790 121.223 0.008 0.000 2.093 339 L HA -0.004 4.336 4.340 -0.000 0.000 0.208 339 L C 2.533 179.347 176.870 -0.093 0.000 1.085 339 L CA 1.401 56.215 54.840 -0.043 0.000 0.755 339 L CB -0.698 41.300 42.059 -0.102 0.000 0.904 339 L HN 0.316 nan 8.230 nan 0.000 0.435 340 C N -0.739 118.459 119.300 -0.169 0.000 2.413 340 C HA -0.164 4.296 4.460 -0.000 0.000 0.276 340 C C 2.921 177.842 174.990 -0.114 0.000 1.236 340 C CA 1.217 60.129 59.018 -0.177 0.000 1.735 340 C CB -0.934 26.694 27.740 -0.187 0.000 2.031 340 C HN 0.587 nan 8.230 nan 0.000 0.474 341 R N -0.201 120.229 120.500 -0.115 0.000 2.119 341 R HA 0.000 4.340 4.340 -0.000 0.000 0.222 341 R C 1.926 178.015 176.300 -0.352 0.000 1.088 341 R CA 1.557 57.516 56.100 -0.235 0.000 0.984 341 R CB -0.593 29.529 30.300 -0.297 0.000 0.884 341 R HN 0.641 nan 8.270 nan 0.000 0.447 342 H N -0.916 118.129 119.070 -0.041 0.000 2.740 342 H HA 0.262 4.818 4.556 -0.000 0.000 0.265 342 H C 0.369 175.669 175.328 -0.046 0.000 0.978 342 H CA 0.320 56.345 56.048 -0.038 0.000 1.198 342 H CB 1.058 30.798 29.762 -0.037 0.000 1.467 342 H HN 0.206 nan 8.280 nan 0.000 0.511 343 E N -0.298 119.921 120.200 0.032 0.000 2.641 343 E HA 0.134 4.483 4.350 -0.000 0.000 0.224 343 E C 1.024 177.604 176.600 -0.033 0.000 0.951 343 E CA 0.313 56.712 56.400 -0.002 0.000 1.102 343 E CB 1.282 30.975 29.700 -0.011 0.000 1.091 343 E HN 0.444 nan 8.360 nan 0.000 0.507 344 G N 2.355 111.123 108.800 -0.053 0.000 2.273 344 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.280 344 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.280 344 G C 0.164 175.023 174.900 -0.068 0.000 1.047 344 G CA 0.563 45.627 45.100 -0.061 0.000 0.869 344 G HN 0.239 nan 8.290 nan 0.000 0.502 345 I N 0.136 120.652 120.570 -0.091 0.000 2.436 345 I HA 0.421 4.591 4.170 -0.000 0.000 0.289 345 I C 0.403 176.410 176.117 -0.184 0.000 1.010 345 I CA -1.084 60.155 61.300 -0.103 0.000 1.098 345 I CB 1.818 39.773 38.000 -0.077 0.000 1.266 345 I HN -0.059 nan 8.210 nan 0.000 0.434 346 I N 8.403 128.855 120.570 -0.198 0.000 2.291 346 I HA 0.280 4.450 4.170 -0.000 0.000 0.290 346 I C -2.198 173.751 176.117 -0.280 0.000 1.050 346 I CA -1.630 59.465 61.300 -0.342 0.000 1.245 346 I CB 0.803 38.680 38.000 -0.205 0.000 1.405 346 I HN 0.229 nan 8.210 nan 0.000 0.478 347 P HA 0.305 nan 4.420 nan 0.000 0.287 347 P C -0.537 176.801 177.300 0.063 0.000 1.270 347 P CA -0.476 62.559 63.100 -0.108 0.000 0.844 347 P CB 1.499 33.145 31.700 -0.090 0.000 1.068 348 A N 2.520 125.408 122.820 0.112 0.000 2.466 348 A HA 0.082 4.402 4.320 -0.000 0.000 0.238 348 A C 1.612 179.344 177.584 0.247 0.000 1.074 348 A CA -0.159 51.983 52.037 0.175 0.000 0.774 348 A CB -0.675 18.393 19.000 0.114 0.000 1.015 348 A HN 0.644 nan 8.150 nan 0.000 0.498 349 L N 0.503 121.867 121.223 0.236 0.000 2.275 349 L HA -0.160 4.180 4.340 -0.000 0.000 0.215 349 L C 2.208 179.236 176.870 0.263 0.000 1.119 349 L CA 1.263 56.237 54.840 0.223 0.000 0.790 349 L CB -0.380 41.737 42.059 0.097 0.000 0.919 349 L HN 0.859 nan 8.230 nan 0.000 0.443 350 E N -0.243 120.062 120.200 0.174 0.000 2.028 350 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 350 E C 2.293 179.001 176.600 0.179 0.000 0.988 350 E CA 1.551 58.025 56.400 0.124 0.000 0.799 350 E CB -0.145 29.584 29.700 0.048 0.000 0.755 350 E HN 0.250 nan 8.360 nan 0.000 0.447 351 S N 0.412 116.192 115.700 0.134 0.000 2.419 351 S HA -0.114 4.356 4.470 -0.000 0.000 0.233 351 S C 1.973 176.654 174.600 0.135 0.000 1.016 351 S CA 0.893 59.157 58.200 0.107 0.000 0.974 351 S CB -0.214 63.033 63.200 0.078 0.000 0.786 351 S HN 0.112 nan 8.310 nan 0.000 0.492 352 S N 0.904 116.707 115.700 0.172 0.000 2.440 352 S HA -0.121 4.349 4.470 -0.000 0.000 0.238 352 S C 1.484 176.134 174.600 0.083 0.000 1.010 352 S CA 1.094 59.374 58.200 0.135 0.000 0.972 352 S CB -0.303 63.009 63.200 0.186 0.000 0.774 352 S HN 0.609 nan 8.310 nan 0.000 0.501 353 H N 1.247 120.354 119.070 0.062 0.000 2.363 353 H HA 0.203 4.759 4.556 -0.000 0.000 0.301 353 H C 2.325 177.695 175.328 0.069 0.000 1.074 353 H CA 1.205 57.287 56.048 0.056 0.000 1.354 353 H CB -0.424 29.356 29.762 0.030 0.000 1.397 353 H HN 0.399 nan 8.280 nan 0.000 0.516 354 A N 0.602 123.530 122.820 0.180 0.000 1.902 354 A HA -0.125 4.194 4.320 -0.000 0.000 0.217 354 A C 2.247 179.901 177.584 0.116 0.000 1.181 354 A CA 1.468 53.583 52.037 0.130 0.000 0.623 354 A CB -0.742 18.307 19.000 0.081 0.000 0.818 354 A HN 0.356 nan 8.150 nan 0.000 0.443 355 L N -0.197 121.077 121.223 0.085 0.000 2.046 355 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 355 L C 2.632 179.526 176.870 0.040 0.000 1.077 355 L CA 2.145 57.015 54.840 0.051 0.000 0.747 355 L CB -0.755 41.327 42.059 0.037 0.000 0.896 355 L HN 0.334 nan 8.230 nan 0.000 0.432 356 A N -1.244 121.605 122.820 0.048 0.000 1.908 356 A HA -0.330 3.990 4.320 -0.000 0.000 0.218 356 A C 2.290 179.895 177.584 0.035 0.000 1.181 356 A CA 1.990 54.043 52.037 0.027 0.000 0.627 356 A CB -1.086 17.916 19.000 0.002 0.000 0.818 356 A HN 0.734 nan 8.150 nan 0.000 0.445 357 H N -0.334 118.746 119.070 0.015 0.000 2.389 357 H HA 0.143 4.699 4.556 -0.000 0.000 0.299 357 H C 2.166 177.495 175.328 0.002 0.000 1.081 357 H CA 1.565 57.620 56.048 0.013 0.000 1.345 357 H CB -0.224 29.552 29.762 0.024 0.000 1.393 357 H HN 0.391 nan 8.280 nan 0.000 0.520 358 A N 0.589 123.386 122.820 -0.039 0.000 1.908 358 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 358 A C 2.446 179.961 177.584 -0.116 0.000 1.181 358 A CA 1.566 53.555 52.037 -0.081 0.000 0.627 358 A CB -0.877 18.119 19.000 -0.007 0.000 0.818 358 A HN 0.482 nan 8.150 nan 0.000 0.445 359 L N -0.817 120.355 121.223 -0.085 0.000 2.083 359 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 359 L C 2.614 179.416 176.870 -0.113 0.000 1.083 359 L CA 1.899 56.688 54.840 -0.084 0.000 0.752 359 L CB -0.402 41.625 42.059 -0.054 0.000 0.899 359 L HN 0.474 nan 8.230 nan 0.000 0.433 360 K N 0.358 120.663 120.400 -0.159 0.000 2.097 360 K HA -0.143 4.176 4.320 -0.000 0.000 0.205 360 K C 2.188 178.669 176.600 -0.199 0.000 1.050 360 K CA 1.148 57.337 56.287 -0.164 0.000 0.938 360 K CB -0.000 32.376 32.500 -0.207 0.000 0.718 360 K HN 0.172 nan 8.250 nan 0.000 0.442 361 M N 0.315 119.745 119.600 -0.283 0.000 2.117 361 M HA -0.186 4.294 4.480 -0.000 0.000 0.262 361 M C 2.424 178.654 176.300 -0.118 0.000 1.065 361 M CA 1.737 56.916 55.300 -0.202 0.000 1.114 361 M CB -0.211 32.275 32.600 -0.190 0.000 1.361 361 M HN 0.313 nan 8.290 nan 0.000 0.408 362 M N 0.026 119.564 119.600 -0.104 0.000 2.098 362 M HA -0.174 4.306 4.480 -0.000 0.000 0.262 362 M C 2.135 178.394 176.300 -0.069 0.000 1.072 362 M CA 1.826 57.081 55.300 -0.076 0.000 1.133 362 M CB -0.056 32.499 32.600 -0.075 0.000 1.344 362 M HN 0.051 nan 8.290 nan 0.000 0.414 363 R N -0.128 120.328 120.500 -0.073 0.000 2.115 363 R HA -0.077 4.263 4.340 -0.000 0.000 0.226 363 R C 2.045 178.315 176.300 -0.050 0.000 1.100 363 R CA 1.500 57.565 56.100 -0.058 0.000 0.980 363 R CB -0.233 30.033 30.300 -0.056 0.000 0.875 363 R HN 0.545 nan 8.270 nan 0.000 0.445 364 E N 0.453 120.620 120.200 -0.056 0.000 2.107 364 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 364 E C 0.203 176.782 176.600 -0.035 0.000 0.982 364 E CA 0.875 57.250 56.400 -0.043 0.000 0.809 364 E CB 0.322 29.993 29.700 -0.048 0.000 0.756 364 E HN 0.333 nan 8.360 nan 0.000 0.459 365 Q N -0.015 119.761 119.800 -0.040 0.000 3.122 365 Q HA 0.139 4.479 4.340 -0.000 0.000 0.282 365 Q C -2.157 173.823 176.000 -0.034 0.000 0.947 365 Q CA -1.299 54.484 55.803 -0.033 0.000 0.812 365 Q CB 1.445 30.166 28.738 -0.030 0.000 1.333 365 Q HN 0.104 nan 8.270 nan 0.000 0.430 366 P HA -0.113 nan 4.420 nan 0.000 0.229 366 P C 0.360 177.643 177.300 -0.029 0.000 1.160 366 P CA 0.961 64.040 63.100 -0.034 0.000 0.777 366 P CB 0.556 32.236 31.700 -0.034 0.000 0.814 367 E N -0.090 120.096 120.200 -0.024 0.000 2.444 367 E HA 0.074 4.423 4.350 -0.000 0.000 0.191 367 E C 0.581 177.170 176.600 -0.019 0.000 1.041 367 E CA -0.113 56.275 56.400 -0.020 0.000 0.883 367 E CB -0.029 29.661 29.700 -0.016 0.000 1.024 367 E HN 0.344 nan 8.360 nan 0.000 0.470 368 K N 1.984 122.371 120.400 -0.021 0.000 2.297 368 K HA 0.052 4.372 4.320 -0.000 0.000 0.286 368 K C -0.073 176.515 176.600 -0.019 0.000 1.053 368 K CA -0.178 56.097 56.287 -0.020 0.000 0.940 368 K CB 0.616 33.102 32.500 -0.023 0.000 1.019 368 K HN -0.124 nan 8.250 nan 0.000 0.475 369 E N 4.769 124.960 120.200 -0.015 0.000 2.257 369 E HA -0.022 4.328 4.350 -0.000 0.000 0.278 369 E C -1.172 175.421 176.600 -0.011 0.000 1.049 369 E CA -0.147 56.247 56.400 -0.011 0.000 0.876 369 E CB 0.554 30.250 29.700 -0.007 0.000 1.035 369 E HN 0.593 nan 8.360 nan 0.000 0.419 370 Q N 3.771 123.565 119.800 -0.010 0.000 2.320 370 Q HA 0.362 4.701 4.340 -0.000 0.000 0.272 370 Q C -1.713 174.289 176.000 0.002 0.000 1.023 370 Q CA -1.078 54.719 55.803 -0.010 0.000 0.855 370 Q CB 1.231 29.957 28.738 -0.020 0.000 1.367 370 Q HN 0.482 nan 8.270 nan 0.000 0.406 371 L N 3.623 124.851 121.223 0.008 0.000 2.276 371 L HA 0.532 4.872 4.340 -0.000 0.000 0.286 371 L C -1.790 175.093 176.870 0.023 0.000 1.024 371 L CA -0.353 54.510 54.840 0.039 0.000 0.826 371 L CB 1.013 43.096 42.059 0.041 0.000 1.211 371 L HN 0.717 nan 8.230 nan 0.000 0.422 372 L N 5.681 126.934 121.223 0.051 0.000 2.346 372 L HA 0.704 5.044 4.340 -0.000 0.000 0.274 372 L C -0.827 176.086 176.870 0.070 0.000 1.007 372 L CA -1.048 53.807 54.840 0.025 0.000 0.818 372 L CB 2.111 44.177 42.059 0.012 0.000 1.284 372 L HN 0.239 nan 8.230 nan 0.000 0.424 373 V N 3.232 123.162 119.914 0.026 0.000 2.487 373 V HA 0.392 4.512 4.120 -0.000 0.000 0.298 373 V C -0.071 176.052 176.094 0.048 0.000 1.028 373 V CA -0.653 61.684 62.300 0.060 0.000 0.860 373 V CB 2.400 34.228 31.823 0.008 0.000 0.991 373 V HN 0.423 nan 8.190 nan 0.000 0.427 374 V N 4.548 124.501 119.914 0.065 0.000 2.439 374 V HA 0.304 4.424 4.120 -0.000 0.000 0.282 374 V C 0.419 176.546 176.094 0.056 0.000 1.039 374 V CA -0.529 61.806 62.300 0.058 0.000 0.913 374 V CB 1.583 33.437 31.823 0.051 0.000 0.983 374 V HN 0.922 nan 8.190 nan 0.000 0.460 375 N N 3.797 122.523 118.700 0.044 0.000 2.408 375 N HA 0.232 4.972 4.740 -0.000 0.000 0.257 375 N C -0.674 174.845 175.510 0.015 0.000 1.064 375 N CA -0.707 52.358 53.050 0.026 0.000 0.952 375 N CB 0.813 39.293 38.487 -0.011 0.000 1.093 375 N HN 0.527 nan 8.380 nan 0.000 0.490 376 L N 4.764 126.004 121.223 0.029 0.000 2.375 376 L HA 0.106 4.446 4.340 -0.000 0.000 0.276 376 L C 1.575 178.465 176.870 0.035 0.000 1.162 376 L CA 0.089 54.947 54.840 0.030 0.000 0.991 376 L CB 0.201 42.277 42.059 0.028 0.000 1.315 376 L HN 0.603 nan 8.230 nan 0.000 0.431 377 S N 1.301 117.014 115.700 0.023 0.000 2.419 377 S HA 0.156 4.625 4.470 -0.000 0.000 0.233 377 S C 0.884 175.571 174.600 0.145 0.000 1.016 377 S CA 0.452 58.678 58.200 0.044 0.000 0.974 377 S CB -0.252 62.903 63.200 -0.075 0.000 0.786 377 S HN 0.653 nan 8.310 nan 0.000 0.492 378 G N 0.653 109.511 108.800 0.096 0.000 2.660 378 G HA2 0.574 4.534 3.960 -0.000 0.000 0.290 378 G HA3 0.574 4.534 3.960 -0.000 0.000 0.290 378 G C -1.311 173.620 174.900 0.051 0.000 1.432 378 G CA -1.326 43.823 45.100 0.083 0.000 0.807 378 G HN 0.496 nan 8.290 nan 0.000 0.485 379 R N -1.200 119.319 120.500 0.033 0.000 2.549 379 R HA 0.678 5.018 4.340 -0.000 0.000 0.267 379 R C 0.605 176.929 176.300 0.041 0.000 1.045 379 R CA -0.121 55.989 56.100 0.016 0.000 1.115 379 R CB 1.488 31.787 30.300 -0.002 0.000 1.121 379 R HN 0.690 nan 8.270 nan 0.000 0.543 380 G N 0.034 108.862 108.800 0.046 0.000 3.575 380 G HA2 -0.010 3.949 3.960 -0.000 0.000 0.273 380 G HA3 -0.010 3.949 3.960 -0.000 0.000 0.273 380 G C 0.289 175.262 174.900 0.121 0.000 1.053 380 G CA -0.299 44.893 45.100 0.153 0.000 0.803 380 G HN 0.730 nan 8.290 nan 0.000 0.528 381 D N 2.134 122.551 120.400 0.028 0.000 2.133 381 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 381 D C 2.394 178.640 176.300 -0.091 0.000 0.997 381 D CA 1.357 55.340 54.000 -0.027 0.000 0.840 381 D CB 0.101 40.880 40.800 -0.035 0.000 0.947 381 D HN 0.583 nan 8.370 nan 0.000 0.452 382 K N 0.757 121.118 120.400 -0.064 0.000 2.281 382 K HA -0.156 4.163 4.320 -0.000 0.000 0.203 382 K C 0.812 177.326 176.600 -0.143 0.000 1.046 382 K CA 1.299 57.527 56.287 -0.097 0.000 0.938 382 K CB 0.050 32.530 32.500 -0.035 0.000 0.737 382 K HN 0.027 nan 8.250 nan 0.000 0.458 383 D N 1.346 121.697 120.400 -0.083 0.000 2.349 383 D HA 0.071 4.710 4.640 -0.000 0.000 0.214 383 D C 1.820 178.004 176.300 -0.194 0.000 1.063 383 D CA 0.258 54.191 54.000 -0.112 0.000 0.847 383 D CB 0.169 40.939 40.800 -0.050 0.000 0.933 383 D HN 0.487 nan 8.370 nan 0.000 0.513 384 I N -2.836 117.581 120.570 -0.255 0.000 2.546 384 I HA -0.066 4.103 4.170 -0.000 0.000 0.255 384 I C 1.576 177.659 176.117 -0.057 0.000 1.163 384 I CA 1.005 62.232 61.300 -0.121 0.000 1.457 384 I CB -0.573 37.372 38.000 -0.092 0.000 1.092 384 I HN -0.195 nan 8.210 nan 0.000 0.434 385 F N 1.278 121.252 119.950 0.041 0.000 2.698 385 F HA 0.083 4.610 4.527 -0.000 0.000 0.295 385 F C 2.481 178.310 175.800 0.048 0.000 1.124 385 F CA 0.091 58.126 58.000 0.059 0.000 1.426 385 F CB -0.329 38.689 39.000 0.029 0.000 1.120 385 F HN -0.066 nan 8.300 nan 0.000 0.583 386 T N 0.469 115.147 114.554 0.206 0.000 2.720 386 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 386 T C 2.180 176.893 174.700 0.021 0.000 1.037 386 T CA 1.340 63.496 62.100 0.093 0.000 1.144 386 T CB -0.361 68.501 68.868 -0.011 0.000 0.864 386 T HN 0.041 nan 8.240 nan 0.000 0.444 387 V N 1.046 120.905 119.914 -0.090 0.000 2.358 387 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 387 V C 2.354 178.458 176.094 0.016 0.000 1.047 387 V CA 1.629 63.825 62.300 -0.174 0.000 1.035 387 V CB -0.727 30.808 31.823 -0.481 0.000 0.658 387 V HN 0.605 nan 8.190 nan 0.000 0.452 388 H N 0.657 119.759 119.070 0.052 0.000 2.290 388 H HA -0.192 4.364 4.556 -0.000 0.000 0.298 388 H C 2.103 177.470 175.328 0.065 0.000 1.087 388 H CA 2.261 58.364 56.048 0.092 0.000 1.291 388 H CB -0.096 29.772 29.762 0.178 0.000 1.369 388 H HN 0.400 nan 8.280 nan 0.000 0.492 389 D N 0.235 120.762 120.400 0.212 0.000 2.178 389 D HA -0.084 4.556 4.640 -0.000 0.000 0.202 389 D C 2.499 178.803 176.300 0.006 0.000 0.974 389 D CA 0.664 54.730 54.000 0.110 0.000 0.841 389 D CB -0.170 40.711 40.800 0.134 0.000 0.953 389 D HN 0.450 nan 8.370 nan 0.000 0.478 390 I N 0.334 120.905 120.570 0.003 0.000 2.233 390 I HA -0.118 4.052 4.170 -0.000 0.000 0.243 390 I C 1.235 177.325 176.117 -0.044 0.000 1.093 390 I CA 0.335 61.627 61.300 -0.013 0.000 1.380 390 I CB 0.031 38.026 38.000 -0.009 0.000 1.067 390 I HN -0.099 nan 8.210 nan 0.000 0.413 391 L N 0.000 121.180 121.223 -0.071 0.000 2.949 391 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 391 L CA 0.000 54.791 54.840 -0.082 0.000 0.813 391 L CB 0.000 42.012 42.059 -0.078 0.000 0.961 391 L HN 0.000 nan 8.230 nan 0.000 0.502