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 3cep_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 EALRDWSGSY 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 KAR 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 0.000 174.690 174.700 -0.016 0.000 1.109 2 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 2 T CB 0.000 68.856 68.868 -0.021 0.000 0.612 3 T N -0.097 114.446 114.554 -0.019 0.000 2.883 3 T HA 0.719 5.069 4.350 -0.000 0.000 0.296 3 T C 0.966 175.668 174.700 0.004 0.000 1.117 3 T CA -1.061 61.042 62.100 0.006 0.000 1.006 3 T CB 1.299 70.170 68.868 0.004 0.000 1.191 3 T HN 0.356 nan 8.240 nan 0.000 0.508 4 L N -0.245 121.000 121.223 0.037 0.000 2.131 4 L HA 0.306 4.646 4.340 -0.000 0.000 0.206 4 L C 0.400 177.284 176.870 0.024 0.000 1.087 4 L CA 0.769 55.624 54.840 0.026 0.000 0.767 4 L CB -0.251 41.830 42.059 0.036 0.000 0.917 4 L HN 0.429 nan 8.230 nan 0.000 0.441 5 L N -0.965 120.291 121.223 0.056 0.000 2.319 5 L HA 0.327 4.667 4.340 -0.000 0.000 0.267 5 L C -0.078 176.697 176.870 -0.158 0.000 1.011 5 L CA -0.905 53.947 54.840 0.021 0.000 0.818 5 L CB 1.063 43.218 42.059 0.159 0.000 1.316 5 L HN -0.098 nan 8.230 nan 0.000 0.432 6 N N 1.997 120.578 118.700 -0.199 0.000 2.438 6 N HA 0.086 4.826 4.740 -0.000 0.000 0.267 6 N C -1.923 173.234 175.510 -0.588 0.000 1.222 6 N CA -1.305 51.557 53.050 -0.313 0.000 0.930 6 N CB 1.111 39.450 38.487 -0.247 0.000 1.083 6 N HN 0.292 nan 8.380 nan 0.000 0.476 7 P HA 0.025 nan 4.420 nan 0.000 0.233 7 P C -0.714 176.194 177.300 -0.654 0.000 1.167 7 P CA 0.947 63.499 63.100 -0.914 0.000 0.770 7 P CB 0.079 31.378 31.700 -0.669 0.000 0.837 8 Y N -1.323 118.678 120.300 -0.498 0.000 2.468 8 Y HA 0.483 5.033 4.550 -0.000 0.000 0.342 8 Y C -0.022 175.489 175.900 -0.649 0.000 1.021 8 Y CA -0.906 56.972 58.100 -0.370 0.000 1.079 8 Y CB 1.209 39.541 38.460 -0.214 0.000 1.226 8 Y HN -0.301 nan 8.280 nan 0.000 0.460 9 F N 2.153 122.143 119.950 0.067 0.000 2.359 9 F HA 0.501 5.028 4.527 -0.000 0.000 0.370 9 F C 0.906 176.551 175.800 -0.258 0.000 1.077 9 F CA -0.406 57.462 58.000 -0.221 0.000 1.136 9 F CB 0.731 39.712 39.000 -0.032 0.000 1.387 9 F HN 0.784 nan 8.300 nan 0.000 0.468 10 G N 2.171 110.767 108.800 -0.340 0.000 2.629 10 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.313 10 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.313 10 G C 1.204 176.095 174.900 -0.015 0.000 1.217 10 G CA 0.718 45.798 45.100 -0.033 0.000 0.994 10 G HN 0.589 nan 8.290 nan 0.000 0.549 11 E N 0.068 120.175 120.200 -0.154 0.000 2.358 11 E HA 0.156 4.506 4.350 -0.000 0.000 0.195 11 E C 0.240 176.736 176.600 -0.174 0.000 1.010 11 E CA 0.047 56.221 56.400 -0.377 0.000 0.856 11 E CB -0.010 29.272 29.700 -0.697 0.000 0.795 11 E HN 0.334 nan 8.360 nan 0.000 0.504 12 F N -0.363 119.823 119.950 0.393 0.000 2.425 12 F HA 0.571 5.098 4.527 -0.000 0.000 0.331 12 F C 1.158 177.164 175.800 0.342 0.000 1.085 12 F CA 0.251 58.471 58.000 0.367 0.000 1.028 12 F CB 1.853 41.023 39.000 0.283 0.000 1.177 12 F HN 0.057 nan 8.300 nan 0.000 0.487 13 G N 0.353 109.357 108.800 0.340 0.000 2.395 13 G HA2 0.449 4.409 3.960 -0.000 0.000 0.201 13 G HA3 0.449 4.409 3.960 -0.000 0.000 0.201 13 G C -0.107 174.591 174.900 -0.336 0.000 1.206 13 G CA -0.103 45.000 45.100 0.005 0.000 1.210 13 G HN 1.928 nan 8.290 nan 0.000 0.557 14 G N -1.375 106.888 108.800 -0.896 0.000 2.627 14 G HA2 0.334 4.294 3.960 -0.000 0.000 0.214 14 G HA3 0.334 4.294 3.960 -0.000 0.000 0.214 14 G C -0.086 174.666 174.900 -0.247 0.000 1.331 14 G CA 0.530 45.174 45.100 -0.761 0.000 0.891 14 G HN 1.660 nan 8.290 nan 0.000 0.539 15 M N 0.054 119.473 119.600 -0.301 0.000 2.720 15 M HA 0.310 4.790 4.480 -0.000 0.000 0.250 15 M C -1.048 175.137 176.300 -0.191 0.000 1.280 15 M CA -0.083 55.140 55.300 -0.130 0.000 0.579 15 M CB 1.275 33.825 32.600 -0.083 0.000 1.469 15 M HN 0.415 nan 8.290 nan 0.000 0.416 16 Y N 1.551 121.872 120.300 0.035 0.000 2.735 16 Y HA 0.332 4.882 4.550 -0.000 0.000 0.354 16 Y C 0.501 176.423 175.900 0.037 0.000 1.288 16 Y CA -0.665 57.460 58.100 0.042 0.000 1.836 16 Y CB -0.233 38.258 38.460 0.052 0.000 1.920 16 Y HN 0.287 nan 8.280 nan 0.000 0.438 17 V N -1.531 118.442 119.914 0.099 0.000 2.919 17 V HA 0.717 4.837 4.120 -0.000 0.000 0.316 17 V C -2.402 173.710 176.094 0.030 0.000 1.077 17 V CA -3.358 58.986 62.300 0.073 0.000 0.977 17 V CB 1.367 33.231 31.823 0.068 0.000 1.039 17 V HN 0.092 nan 8.190 nan 0.000 0.441 18 P HA 0.080 nan 4.420 nan 0.000 0.266 18 P C 0.457 177.723 177.300 -0.056 0.000 1.186 18 P CA 0.219 63.310 63.100 -0.014 0.000 0.767 18 P CB 0.453 32.138 31.700 -0.024 0.000 0.820 19 Q N 2.197 121.965 119.800 -0.052 0.000 2.234 19 Q HA -0.186 4.154 4.340 -0.000 0.000 0.206 19 Q C 1.601 177.525 176.000 -0.126 0.000 0.980 19 Q CA 1.380 57.140 55.803 -0.073 0.000 0.869 19 Q CB -0.855 27.852 28.738 -0.050 0.000 0.912 19 Q HN 0.480 nan 8.270 nan 0.000 0.436 20 I N -0.640 119.843 120.570 -0.145 0.000 2.423 20 I HA -0.207 3.963 4.170 -0.000 0.000 0.254 20 I C 1.296 177.129 176.117 -0.473 0.000 1.151 20 I CA 1.357 62.516 61.300 -0.235 0.000 1.421 20 I CB 0.078 37.983 38.000 -0.158 0.000 1.079 20 I HN 0.286 nan 8.210 nan 0.000 0.431 21 L N -0.791 120.189 121.223 -0.405 0.000 2.585 21 L HA 0.050 4.390 4.340 -0.000 0.000 0.226 21 L C 2.090 178.754 176.870 -0.343 0.000 1.113 21 L CA -0.191 54.324 54.840 -0.543 0.000 0.876 21 L CB -0.301 41.516 42.059 -0.404 0.000 1.072 21 L HN 0.190 nan 8.230 nan 0.000 0.468 22 M N 0.274 119.741 119.600 -0.221 0.000 2.086 22 M HA -0.095 4.385 4.480 -0.000 0.000 0.261 22 M C -0.176 176.056 176.300 -0.114 0.000 1.067 22 M CA 1.991 57.218 55.300 -0.122 0.000 1.116 22 M CB -2.003 30.542 32.600 -0.091 0.000 1.348 22 M HN 0.012 nan 8.290 nan 0.000 0.407 23 P HA -0.087 nan 4.420 nan 0.000 0.216 23 P C 1.326 178.577 177.300 -0.082 0.000 1.150 23 P CA 1.995 65.032 63.100 -0.105 0.000 0.837 23 P CB -0.229 31.403 31.700 -0.113 0.000 0.786 24 A N -0.498 122.218 122.820 -0.173 0.000 1.883 24 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 24 A C 2.229 179.887 177.584 0.124 0.000 1.186 24 A CA 1.655 53.666 52.037 -0.042 0.000 0.624 24 A CB -1.689 17.104 19.000 -0.345 0.000 0.822 24 A HN 0.118 nan 8.150 nan 0.000 0.444 25 L N -0.483 120.793 121.223 0.090 0.000 2.056 25 L HA -0.185 4.154 4.340 -0.000 0.000 0.207 25 L C 2.411 179.283 176.870 0.003 0.000 1.078 25 L CA 1.234 56.131 54.840 0.096 0.000 0.749 25 L CB -0.673 41.443 42.059 0.094 0.000 0.901 25 L HN 0.414 nan 8.230 nan 0.000 0.433 26 N N -0.166 118.535 118.700 0.002 0.000 2.166 26 N HA -0.242 4.498 4.740 -0.000 0.000 0.186 26 N C 1.851 177.362 175.510 0.001 0.000 1.019 26 N CA 1.219 54.269 53.050 -0.001 0.000 0.856 26 N CB -0.139 38.346 38.487 -0.005 0.000 0.993 26 N HN 0.450 nan 8.380 nan 0.000 0.426 27 Q N 0.527 120.337 119.800 0.017 0.000 2.084 27 Q HA -0.140 4.199 4.340 -0.000 0.000 0.202 27 Q C 2.103 178.116 176.000 0.022 0.000 0.978 27 Q CA 1.008 56.828 55.803 0.029 0.000 0.844 27 Q CB -0.059 28.715 28.738 0.060 0.000 0.898 27 Q HN 0.202 nan 8.270 nan 0.000 0.426 28 L N 1.267 122.505 121.223 0.025 0.000 2.017 28 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 28 L C 2.234 179.058 176.870 -0.076 0.000 1.073 28 L CA 2.149 56.974 54.840 -0.026 0.000 0.745 28 L CB -0.691 41.334 42.059 -0.057 0.000 0.894 28 L HN 0.306 nan 8.230 nan 0.000 0.432 29 E N -0.683 119.455 120.200 -0.103 0.000 2.051 29 E HA -0.312 4.037 4.350 -0.000 0.000 0.192 29 E C 2.056 178.671 176.600 0.024 0.000 0.991 29 E CA 1.391 57.745 56.400 -0.077 0.000 0.799 29 E CB -0.041 29.609 29.700 -0.083 0.000 0.748 29 E HN 0.574 nan 8.360 nan 0.000 0.449 30 E N 0.639 120.840 120.200 0.002 0.000 2.058 30 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 30 E C 1.779 178.363 176.600 -0.026 0.000 0.997 30 E CA 1.754 58.151 56.400 -0.006 0.000 0.801 30 E CB -0.460 29.236 29.700 -0.007 0.000 0.746 30 E HN 0.335 nan 8.360 nan 0.000 0.450 31 A N -0.187 122.619 122.820 -0.023 0.000 1.940 31 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 31 A C 2.238 179.764 177.584 -0.098 0.000 1.176 31 A CA 1.597 53.599 52.037 -0.057 0.000 0.631 31 A CB -0.984 17.990 19.000 -0.043 0.000 0.814 31 A HN 0.479 nan 8.150 nan 0.000 0.446 32 F N 0.756 120.584 119.950 -0.203 0.000 2.084 32 F HA -0.125 4.402 4.527 -0.000 0.000 0.296 32 F C 2.225 177.902 175.800 -0.205 0.000 1.111 32 F CA 1.916 59.773 58.000 -0.239 0.000 1.224 32 F CB -0.511 38.332 39.000 -0.263 0.000 0.991 32 F HN 0.017 nan 8.300 nan 0.000 0.471 33 V N -0.168 119.605 119.914 -0.235 0.000 2.287 33 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 33 V C 2.723 178.640 176.094 -0.295 0.000 1.053 33 V CA 2.106 64.229 62.300 -0.295 0.000 1.027 33 V CB -1.345 30.426 31.823 -0.086 0.000 0.646 33 V HN 0.565 nan 8.190 nan 0.000 0.447 34 S N 0.067 115.637 115.700 -0.217 0.000 2.359 34 S HA -0.216 4.254 4.470 -0.000 0.000 0.224 34 S C 2.138 176.584 174.600 -0.257 0.000 1.035 34 S CA 1.833 59.921 58.200 -0.186 0.000 1.018 34 S CB -0.415 62.707 63.200 -0.130 0.000 0.876 34 S HN 0.621 nan 8.310 nan 0.000 0.448 35 A N 1.239 123.810 122.820 -0.415 0.000 1.902 35 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 35 A C 2.255 179.550 177.584 -0.482 0.000 1.181 35 A CA 1.578 53.215 52.037 -0.668 0.000 0.623 35 A CB -0.805 17.335 19.000 -1.433 0.000 0.818 35 A HN 0.603 nan 8.150 nan 0.000 0.443 36 Q N -0.049 119.451 119.800 -0.499 0.000 2.181 36 Q HA -0.141 4.198 4.340 -0.000 0.000 0.205 36 Q C 1.566 177.478 176.000 -0.146 0.000 0.980 36 Q CA 1.599 57.210 55.803 -0.321 0.000 0.862 36 Q CB -0.271 28.134 28.738 -0.554 0.000 0.905 36 Q HN 0.719 nan 8.270 nan 0.000 0.429 37 K N 0.484 120.790 120.400 -0.156 0.000 2.444 37 K HA -0.004 4.316 4.320 -0.000 0.000 0.193 37 K C 0.120 176.700 176.600 -0.033 0.000 1.024 37 K CA -0.039 56.202 56.287 -0.077 0.000 1.077 37 K CB 0.358 32.809 32.500 -0.081 0.000 0.833 37 K HN -0.006 nan 8.250 nan 0.000 0.517 38 D N 1.465 121.851 120.400 -0.023 0.000 2.396 38 D HA 0.071 4.711 4.640 -0.000 0.000 0.225 38 D C -1.678 174.682 176.300 0.101 0.000 1.121 38 D CA -2.500 51.521 54.000 0.035 0.000 0.853 38 D CB 1.526 42.349 40.800 0.039 0.000 1.043 38 D HN -0.101 nan 8.370 nan 0.000 0.500 39 P HA -0.145 nan 4.420 nan 0.000 0.220 39 P C 1.084 178.433 177.300 0.082 0.000 1.148 39 P CA 0.820 63.963 63.100 0.072 0.000 0.803 39 P CB 0.569 32.294 31.700 0.042 0.000 0.782 40 E N -0.975 119.276 120.200 0.085 0.000 2.107 40 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 40 E C 1.871 178.530 176.600 0.099 0.000 0.982 40 E CA 0.495 56.939 56.400 0.073 0.000 0.809 40 E CB -0.570 29.166 29.700 0.059 0.000 0.756 40 E HN 0.065 nan 8.360 nan 0.000 0.459 41 F N 1.335 121.290 119.950 0.008 0.000 2.134 41 F HA -0.201 4.325 4.527 -0.000 0.000 0.299 41 F C 2.244 178.077 175.800 0.055 0.000 1.097 41 F CA 1.396 59.401 58.000 0.010 0.000 1.264 41 F CB 0.010 39.004 39.000 -0.010 0.000 1.001 41 F HN 0.032 nan 8.300 nan 0.000 0.479 42 Q N 0.490 120.458 119.800 0.280 0.000 2.124 42 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 42 Q C 2.505 178.551 176.000 0.077 0.000 0.977 42 Q CA 1.490 57.428 55.803 0.224 0.000 0.850 42 Q CB -1.120 27.736 28.738 0.197 0.000 0.901 42 Q HN 0.543 nan 8.270 nan 0.000 0.429 43 A N 0.657 123.499 122.820 0.037 0.000 1.930 43 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 43 A C 2.098 179.658 177.584 -0.040 0.000 1.175 43 A CA 1.592 53.627 52.037 -0.003 0.000 0.627 43 A CB -0.463 18.538 19.000 0.002 0.000 0.815 43 A HN 0.398 nan 8.150 nan 0.000 0.443 44 Q N -1.825 117.930 119.800 -0.074 0.000 2.049 44 Q HA -0.139 4.200 4.340 -0.000 0.000 0.198 44 Q C 1.896 177.829 176.000 -0.111 0.000 0.971 44 Q CA 1.478 57.210 55.803 -0.118 0.000 0.833 44 Q CB -0.267 28.363 28.738 -0.180 0.000 0.896 44 Q HN 0.582 nan 8.270 nan 0.000 0.434 45 F N 1.054 120.761 119.950 -0.405 0.000 2.069 45 F HA -0.199 4.327 4.527 -0.000 0.000 0.298 45 F C 2.087 177.771 175.800 -0.193 0.000 1.113 45 F CA 1.499 59.268 58.000 -0.384 0.000 1.214 45 F CB -1.084 37.625 39.000 -0.485 0.000 0.978 45 F HN 0.159 nan 8.300 nan 0.000 0.474 46 A N -0.159 122.559 122.820 -0.170 0.000 1.892 46 A HA -0.315 4.005 4.320 -0.000 0.000 0.218 46 A C 2.023 179.525 177.584 -0.137 0.000 1.188 46 A CA 2.269 54.182 52.037 -0.206 0.000 0.631 46 A CB -1.419 17.516 19.000 -0.108 0.000 0.822 46 A HN 0.498 nan 8.150 nan 0.000 0.447 47 D N -0.447 119.903 120.400 -0.083 0.000 2.104 47 D HA -0.132 4.508 4.640 -0.000 0.000 0.194 47 D C 1.847 178.129 176.300 -0.030 0.000 0.994 47 D CA 1.453 55.422 54.000 -0.052 0.000 0.830 47 D CB -0.205 40.568 40.800 -0.046 0.000 0.959 47 D HN 0.433 nan 8.370 nan 0.000 0.452 48 L N -0.199 121.008 121.223 -0.027 0.000 2.017 48 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 48 L C 2.635 179.549 176.870 0.074 0.000 1.073 48 L CA 0.669 55.533 54.840 0.040 0.000 0.745 48 L CB -0.416 41.663 42.059 0.033 0.000 0.894 48 L HN 0.188 nan 8.230 nan 0.000 0.432 49 L N -0.208 120.982 121.223 -0.055 0.000 2.012 49 L HA -0.271 4.069 4.340 -0.000 0.000 0.210 49 L C 2.719 179.559 176.870 -0.049 0.000 1.073 49 L CA 1.582 56.365 54.840 -0.095 0.000 0.748 49 L CB -0.519 41.362 42.059 -0.296 0.000 0.891 49 L HN 0.272 nan 8.230 nan 0.000 0.431 50 K N 0.050 120.415 120.400 -0.059 0.000 1.973 50 K HA -0.126 4.194 4.320 -0.000 0.000 0.210 50 K C 1.773 178.364 176.600 -0.014 0.000 1.045 50 K CA 1.580 57.844 56.287 -0.039 0.000 0.937 50 K CB 0.036 32.510 32.500 -0.044 0.000 0.721 50 K HN 0.259 nan 8.250 nan 0.000 0.438 51 N N -0.838 117.867 118.700 0.008 0.000 2.422 51 N HA -0.074 4.665 4.740 -0.000 0.000 0.181 51 N C 1.100 176.645 175.510 0.058 0.000 1.080 51 N CA 0.619 53.680 53.050 0.019 0.000 0.893 51 N CB 0.332 38.829 38.487 0.017 0.000 0.973 51 N HN 0.303 nan 8.380 nan 0.000 0.456 52 Y N 0.620 120.882 120.300 -0.063 0.000 2.594 52 Y HA 0.396 4.946 4.550 -0.000 0.000 0.283 52 Y C 2.143 177.998 175.900 -0.075 0.000 1.140 52 Y CA 0.552 58.602 58.100 -0.082 0.000 1.261 52 Y CB -0.212 38.216 38.460 -0.053 0.000 1.358 52 Y HN -0.064 nan 8.280 nan 0.000 0.513 53 A N -0.264 122.546 122.820 -0.017 0.000 1.935 53 A HA 0.342 4.662 4.320 -0.000 0.000 0.214 53 A C 1.778 179.341 177.584 -0.035 0.000 1.178 53 A CA 1.294 53.318 52.037 -0.021 0.000 0.640 53 A CB -1.049 17.999 19.000 0.080 0.000 0.825 53 A HN 1.053 nan 8.150 nan 0.000 0.447 54 G N -1.220 107.557 108.800 -0.038 0.000 2.141 54 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.164 54 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.164 54 G C 0.110 174.999 174.900 -0.019 0.000 1.009 54 G CA -0.067 45.012 45.100 -0.034 0.000 0.677 54 G HN 0.518 nan 8.290 nan 0.000 0.508 55 R N 0.750 121.238 120.500 -0.021 0.000 2.582 55 R HA 0.416 4.756 4.340 -0.000 0.000 0.271 55 R C -2.033 174.253 176.300 -0.025 0.000 1.078 55 R CA -1.096 54.991 56.100 -0.023 0.000 1.127 55 R CB 0.447 30.721 30.300 -0.043 0.000 1.038 55 R HN 0.197 nan 8.270 nan 0.000 0.500 56 P HA 0.014 nan 4.420 nan 0.000 0.275 56 P C -0.353 176.950 177.300 0.005 0.000 1.228 56 P CA -0.244 62.852 63.100 -0.007 0.000 0.786 56 P CB 0.639 32.336 31.700 -0.005 0.000 0.927 57 T N -0.857 113.707 114.554 0.016 0.000 2.899 57 T HA 0.508 4.858 4.350 -0.000 0.000 0.295 57 T C 0.564 175.283 174.700 0.032 0.000 1.033 57 T CA -0.765 61.350 62.100 0.025 0.000 1.084 57 T CB 0.426 69.316 68.868 0.037 0.000 0.979 57 T HN 0.535 nan 8.240 nan 0.000 0.532 58 A N 1.786 124.627 122.820 0.034 0.000 2.466 58 A HA 0.481 4.801 4.320 -0.000 0.000 0.238 58 A C -0.037 177.587 177.584 0.067 0.000 1.074 58 A CA -0.584 51.480 52.037 0.045 0.000 0.774 58 A CB -0.240 18.784 19.000 0.040 0.000 1.015 58 A HN 0.938 nan 8.150 nan 0.000 0.498 59 L N 1.997 123.274 121.223 0.090 0.000 2.295 59 L HA 0.450 4.790 4.340 -0.000 0.000 0.281 59 L C -0.139 176.870 176.870 0.231 0.000 1.018 59 L CA 0.302 55.229 54.840 0.146 0.000 0.841 59 L CB 1.388 43.505 42.059 0.098 0.000 1.218 59 L HN 0.622 nan 8.230 nan 0.000 0.424 60 T N 4.525 119.191 114.554 0.185 0.000 2.744 60 T HA 0.225 4.575 4.350 -0.000 0.000 0.291 60 T C -0.130 174.565 174.700 -0.010 0.000 0.957 60 T CA -0.389 61.768 62.100 0.095 0.000 1.002 60 T CB 0.680 69.567 68.868 0.032 0.000 0.919 60 T HN 0.418 nan 8.240 nan 0.000 0.468 61 K N 3.161 123.433 120.400 -0.214 0.000 2.349 61 K HA 0.220 4.540 4.320 -0.000 0.000 0.289 61 K C -0.321 176.091 176.600 -0.313 0.000 1.064 61 K CA -0.581 55.321 56.287 -0.641 0.000 0.947 61 K CB 0.082 32.163 32.500 -0.698 0.000 1.007 61 K HN 0.656 nan 8.250 nan 0.000 0.478 62 C N 4.257 123.397 119.300 -0.267 0.000 2.648 62 C HA 0.080 4.540 4.460 -0.000 0.000 0.419 62 C C 0.940 175.842 174.990 -0.148 0.000 1.352 62 C CA -0.272 58.655 59.018 -0.151 0.000 1.816 62 C CB -0.084 27.590 27.740 -0.110 0.000 2.598 62 C HN 0.843 nan 8.230 nan 0.000 0.598 63 Q N 1.249 120.990 119.800 -0.098 0.000 2.086 63 Q HA 0.145 4.485 4.340 -0.000 0.000 0.220 63 Q C 0.681 176.648 176.000 -0.054 0.000 0.792 63 Q CA -0.034 55.720 55.803 -0.081 0.000 1.062 63 Q CB 0.315 29.009 28.738 -0.073 0.000 1.198 63 Q HN 0.693 nan 8.270 nan 0.000 0.466 64 N N -0.028 118.644 118.700 -0.047 0.000 2.594 64 N HA 0.080 4.820 4.740 -0.000 0.000 0.237 64 N C 1.646 177.115 175.510 -0.069 0.000 1.057 64 N CA 0.534 53.563 53.050 -0.036 0.000 0.883 64 N CB 0.462 38.958 38.487 0.016 0.000 1.538 64 N HN 0.252 nan 8.380 nan 0.000 0.451 65 I N 0.512 121.043 120.570 -0.065 0.000 2.830 65 I HA 0.022 4.192 4.170 -0.000 0.000 0.263 65 I C 1.246 177.309 176.117 -0.090 0.000 1.230 65 I CA 1.266 62.511 61.300 -0.093 0.000 1.480 65 I CB -0.465 37.501 38.000 -0.057 0.000 1.095 65 I HN -0.033 nan 8.210 nan 0.000 0.455 66 T N -1.159 113.349 114.554 -0.077 0.000 3.176 66 T HA 0.586 4.936 4.350 -0.000 0.000 0.263 66 T C 0.784 175.445 174.700 -0.064 0.000 1.021 66 T CA -0.031 62.027 62.100 -0.069 0.000 0.905 66 T CB -0.260 68.569 68.868 -0.066 0.000 1.057 66 T HN 0.360 nan 8.240 nan 0.000 0.558 67 A N 0.542 123.321 122.820 -0.069 0.000 2.498 67 A HA 0.544 4.863 4.320 -0.000 0.000 0.239 67 A C 1.717 179.268 177.584 -0.054 0.000 1.068 67 A CA 0.328 52.330 52.037 -0.058 0.000 0.766 67 A CB -0.994 17.970 19.000 -0.060 0.000 1.003 67 A HN 1.543 nan 8.150 nan 0.000 0.497 68 G N 1.080 109.854 108.800 -0.043 0.000 2.179 68 G HA2 -0.125 3.834 3.960 -0.000 0.000 0.260 68 G HA3 -0.125 3.834 3.960 -0.000 0.000 0.260 68 G C 0.516 175.394 174.900 -0.036 0.000 0.977 68 G CA 1.340 46.417 45.100 -0.038 0.000 0.641 68 G HN 2.367 nan 8.290 nan 0.000 0.533 69 T N -3.547 110.984 114.554 -0.038 0.000 2.907 69 T HA 0.716 5.065 4.350 -0.000 0.000 0.290 69 T C 0.640 175.321 174.700 -0.031 0.000 1.066 69 T CA -0.643 61.436 62.100 -0.036 0.000 1.012 69 T CB 1.705 70.548 68.868 -0.042 0.000 1.184 69 T HN 0.119 nan 8.240 nan 0.000 0.522 70 R N 0.259 120.743 120.500 -0.027 0.000 2.480 70 R HA 0.225 4.565 4.340 -0.000 0.000 0.277 70 R C -0.115 176.173 176.300 -0.021 0.000 1.008 70 R CA -0.222 55.865 56.100 -0.021 0.000 1.090 70 R CB 0.070 30.360 30.300 -0.017 0.000 1.234 70 R HN 0.565 nan 8.270 nan 0.000 0.549 71 T N 1.277 115.815 114.554 -0.027 0.000 2.771 71 T HA 0.161 4.511 4.350 -0.000 0.000 0.291 71 T C 0.139 174.824 174.700 -0.025 0.000 0.954 71 T CA 0.211 62.296 62.100 -0.025 0.000 1.045 71 T CB 1.671 70.518 68.868 -0.036 0.000 0.917 71 T HN -0.047 nan 8.240 nan 0.000 0.484 72 T N 4.551 119.102 114.554 -0.004 0.000 2.749 72 T HA 0.502 4.851 4.350 -0.000 0.000 0.287 72 T C -0.662 174.049 174.700 0.019 0.000 0.970 72 T CA -0.577 61.520 62.100 -0.005 0.000 0.980 72 T CB 0.684 69.581 68.868 0.049 0.000 0.924 72 T HN 0.267 nan 8.240 nan 0.000 0.456 73 L N 4.719 125.910 121.223 -0.054 0.000 2.333 73 L HA 0.617 4.956 4.340 -0.000 0.000 0.280 73 L C -1.696 175.119 176.870 -0.093 0.000 1.004 73 L CA -0.743 54.087 54.840 -0.016 0.000 0.820 73 L CB 0.742 42.780 42.059 -0.034 0.000 1.247 73 L HN 0.559 nan 8.230 nan 0.000 0.416 74 Y N 4.624 124.920 120.300 -0.007 0.000 2.446 74 Y HA 0.658 5.207 4.550 -0.000 0.000 0.338 74 Y C -0.512 175.392 175.900 0.007 0.000 1.055 74 Y CA -0.641 57.460 58.100 0.002 0.000 1.101 74 Y CB 1.900 40.365 38.460 0.008 0.000 1.221 74 Y HN 0.389 nan 8.280 nan 0.000 0.460 75 L N 3.218 124.536 121.223 0.159 0.000 2.313 75 L HA 0.475 4.815 4.340 -0.000 0.000 0.283 75 L C -0.516 176.423 176.870 0.114 0.000 1.013 75 L CA -1.250 53.652 54.840 0.103 0.000 0.816 75 L CB 1.443 43.532 42.059 0.051 0.000 1.236 75 L HN 0.369 nan 8.230 nan 0.000 0.419 76 K N 3.482 123.941 120.400 0.099 0.000 2.316 76 K HA 0.165 4.484 4.320 -0.000 0.000 0.289 76 K C -0.009 176.632 176.600 0.068 0.000 1.070 76 K CA -0.095 56.244 56.287 0.087 0.000 0.928 76 K CB 0.482 33.035 32.500 0.088 0.000 1.039 76 K HN 0.289 nan 8.250 nan 0.000 0.480 77 R N 4.375 124.912 120.500 0.062 0.000 4.390 77 R HA 0.058 4.398 4.340 -0.000 0.000 0.229 77 R C -0.103 176.227 176.300 0.050 0.000 1.674 77 R CA -0.130 55.999 56.100 0.049 0.000 1.526 77 R CB 0.142 30.466 30.300 0.040 0.000 1.418 77 R HN 0.649 nan 8.270 nan 0.000 0.790 78 E N 0.954 121.192 120.200 0.063 0.000 2.338 78 E HA -0.147 4.203 4.350 -0.000 0.000 0.197 78 E C 1.113 177.755 176.600 0.070 0.000 1.007 78 E CA 0.740 57.189 56.400 0.081 0.000 0.849 78 E CB 0.196 29.970 29.700 0.123 0.000 0.774 78 E HN 0.514 nan 8.360 nan 0.000 0.506 79 D N 0.365 120.797 120.400 0.053 0.000 2.309 79 D HA -0.173 4.467 4.640 -0.000 0.000 0.212 79 D C 1.743 178.056 176.300 0.021 0.000 0.968 79 D CA 0.517 54.538 54.000 0.035 0.000 0.882 79 D CB -0.275 40.538 40.800 0.021 0.000 0.918 79 D HN 0.259 nan 8.370 nan 0.000 0.503 80 L N -0.443 120.794 121.223 0.023 0.000 2.509 80 L HA 0.117 4.457 4.340 -0.000 0.000 0.222 80 L C 0.964 177.845 176.870 0.018 0.000 1.123 80 L CA -0.421 54.429 54.840 0.016 0.000 0.856 80 L CB -0.087 41.980 42.059 0.014 0.000 0.985 80 L HN 0.028 nan 8.230 nan 0.000 0.456 81 L N 0.307 121.545 121.223 0.026 0.000 2.483 81 L HA -0.022 4.318 4.340 -0.000 0.000 0.276 81 L C 0.587 177.472 176.870 0.024 0.000 1.213 81 L CA 0.212 55.069 54.840 0.028 0.000 0.843 81 L CB 0.096 42.177 42.059 0.037 0.000 1.107 81 L HN 0.061 nan 8.230 nan 0.000 0.487 82 H N 3.311 122.329 119.070 -0.087 0.000 3.034 82 H HA 0.363 4.918 4.556 -0.000 0.000 0.324 82 H C 1.068 176.343 175.328 -0.088 0.000 1.015 82 H CA 0.849 56.816 56.048 -0.135 0.000 1.429 82 H CB 0.347 29.938 29.762 -0.285 0.000 1.429 82 H HN 0.745 nan 8.280 nan 0.000 0.585 83 G N 2.594 111.076 108.800 -0.530 0.000 2.345 83 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 83 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 83 G C 1.136 175.938 174.900 -0.163 0.000 1.058 83 G CA 0.542 45.409 45.100 -0.387 0.000 0.632 83 G HN 1.863 nan 8.290 nan 0.000 0.508 84 G N -0.753 107.988 108.800 -0.098 0.000 2.148 84 G HA2 0.460 4.420 3.960 -0.000 0.000 0.203 84 G HA3 0.460 4.420 3.960 -0.000 0.000 0.203 84 G C 0.432 175.328 174.900 -0.005 0.000 0.993 84 G CA 0.971 46.050 45.100 -0.037 0.000 0.661 84 G HN 2.529 nan 8.290 nan 0.000 0.518 85 A N -0.706 122.106 122.820 -0.013 0.000 2.610 85 A HA 0.737 5.057 4.320 -0.000 0.000 0.291 85 A C 0.910 178.498 177.584 0.008 0.000 1.086 85 A CA 0.519 52.574 52.037 0.030 0.000 0.677 85 A CB 0.145 19.144 19.000 -0.002 0.000 1.278 85 A HN 1.177 nan 8.150 nan 0.000 0.414 86 H N 0.810 119.899 119.070 0.031 0.000 2.457 86 H HA -0.108 4.447 4.556 -0.000 0.000 0.297 86 H C 0.823 176.192 175.328 0.068 0.000 1.092 86 H CA 1.669 57.745 56.048 0.046 0.000 1.309 86 H CB -0.151 29.636 29.762 0.041 0.000 1.382 86 H HN 0.574 nan 8.280 nan 0.000 0.535 87 K N 0.634 120.567 120.400 -0.778 0.000 2.173 87 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 87 K C 2.079 178.626 176.600 -0.089 0.000 1.046 87 K CA 1.574 57.590 56.287 -0.450 0.000 0.929 87 K CB -0.678 31.656 32.500 -0.277 0.000 0.720 87 K HN 0.435 nan 8.250 nan 0.000 0.453 88 T N 1.871 116.391 114.554 -0.057 0.000 2.833 88 T HA -0.087 4.263 4.350 -0.000 0.000 0.269 88 T C 1.573 176.340 174.700 0.111 0.000 1.054 88 T CA 1.007 63.123 62.100 0.026 0.000 1.135 88 T CB -0.141 68.736 68.868 0.015 0.000 0.869 88 T HN 0.241 nan 8.240 nan 0.000 0.466 89 N N 1.943 120.719 118.700 0.126 0.000 2.025 89 N HA -0.165 4.574 4.740 -0.000 0.000 0.194 89 N C 2.120 177.825 175.510 0.325 0.000 1.044 89 N CA 1.880 55.053 53.050 0.204 0.000 0.851 89 N CB -0.489 38.117 38.487 0.198 0.000 1.036 89 N HN 0.656 nan 8.380 nan 0.000 0.422 90 Q N 1.019 120.998 119.800 0.298 0.000 2.245 90 Q HA -0.003 4.337 4.340 -0.000 0.000 0.201 90 Q C 1.961 178.119 176.000 0.263 0.000 0.955 90 Q CA 1.129 57.153 55.803 0.369 0.000 0.870 90 Q CB -0.552 28.403 28.738 0.361 0.000 0.945 90 Q HN 0.285 nan 8.270 nan 0.000 0.461 91 V N -1.137 118.893 119.914 0.194 0.000 2.490 91 V HA -0.149 3.971 4.120 -0.000 0.000 0.250 91 V C 2.026 178.174 176.094 0.090 0.000 1.061 91 V CA 1.404 63.788 62.300 0.140 0.000 1.064 91 V CB -0.655 31.200 31.823 0.053 0.000 0.670 91 V HN 0.392 nan 8.190 nan 0.000 0.461 92 L N 1.150 122.435 121.223 0.103 0.000 2.056 92 L HA 0.081 4.420 4.340 -0.000 0.000 0.207 92 L C 2.865 179.633 176.870 -0.171 0.000 1.078 92 L CA 1.648 56.526 54.840 0.064 0.000 0.749 92 L CB -1.167 41.024 42.059 0.220 0.000 0.901 92 L HN 0.489 nan 8.230 nan 0.000 0.433 93 G N -1.169 107.333 108.800 -0.497 0.000 2.404 93 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.215 93 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.215 93 G C 1.506 176.238 174.900 -0.281 0.000 1.174 93 G CA 0.187 44.509 45.100 -1.297 0.000 0.780 93 G HN 0.321 nan 8.290 nan 0.000 0.537 94 Q N 0.062 119.918 119.800 0.093 0.000 2.124 94 Q HA -0.023 4.317 4.340 -0.000 0.000 0.202 94 Q C 3.015 179.082 176.000 0.112 0.000 0.977 94 Q CA 1.110 57.065 55.803 0.253 0.000 0.850 94 Q CB -0.216 28.738 28.738 0.359 0.000 0.901 94 Q HN 0.483 nan 8.270 nan 0.000 0.429 95 A N 0.835 123.694 122.820 0.065 0.000 1.902 95 A HA -0.147 4.172 4.320 -0.000 0.000 0.217 95 A C 2.055 179.637 177.584 -0.004 0.000 1.181 95 A CA 0.961 53.020 52.037 0.036 0.000 0.623 95 A CB -0.595 18.413 19.000 0.014 0.000 0.818 95 A HN 0.274 nan 8.150 nan 0.000 0.443 96 L N -0.648 120.551 121.223 -0.040 0.000 2.046 96 L HA -0.176 4.163 4.340 -0.000 0.000 0.208 96 L C 2.593 179.567 176.870 0.173 0.000 1.077 96 L CA 1.031 55.867 54.840 -0.007 0.000 0.747 96 L CB -0.563 41.338 42.059 -0.264 0.000 0.896 96 L HN 0.383 nan 8.230 nan 0.000 0.432 97 L N -0.365 120.986 121.223 0.214 0.000 2.012 97 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 97 L C 2.927 179.753 176.870 -0.073 0.000 1.073 97 L CA 1.323 56.215 54.840 0.087 0.000 0.748 97 L CB -0.793 41.295 42.059 0.048 0.000 0.891 97 L HN 0.274 nan 8.230 nan 0.000 0.431 98 A N 0.230 122.938 122.820 -0.188 0.000 1.892 98 A HA -0.260 4.059 4.320 -0.000 0.000 0.218 98 A C 2.320 179.887 177.584 -0.028 0.000 1.188 98 A CA 2.030 53.953 52.037 -0.190 0.000 0.631 98 A CB -0.430 18.517 19.000 -0.089 0.000 0.822 98 A HN 0.364 nan 8.150 nan 0.000 0.447 99 K N -1.029 119.374 120.400 0.004 0.000 2.026 99 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 99 K C 2.341 178.959 176.600 0.029 0.000 1.048 99 K CA 1.350 57.650 56.287 0.022 0.000 0.929 99 K CB -0.237 32.273 32.500 0.016 0.000 0.713 99 K HN 0.449 nan 8.250 nan 0.000 0.439 100 R N 0.949 121.475 120.500 0.044 0.000 2.170 100 R HA -0.091 4.249 4.340 -0.000 0.000 0.242 100 R C 1.628 177.941 176.300 0.021 0.000 1.145 100 R CA 1.363 57.491 56.100 0.046 0.000 0.984 100 R CB -0.014 30.328 30.300 0.069 0.000 0.869 100 R HN 0.203 nan 8.270 nan 0.000 0.455 101 M N -0.822 118.785 119.600 0.013 0.000 2.453 101 M HA 0.183 4.663 4.480 -0.000 0.000 0.239 101 M C 0.750 177.075 176.300 0.043 0.000 1.151 101 M CA 0.543 55.858 55.300 0.025 0.000 0.989 101 M CB 1.191 33.807 32.600 0.027 0.000 1.548 101 M HN 0.371 nan 8.290 nan 0.000 0.479 102 G N 1.673 110.496 108.800 0.038 0.000 2.198 102 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.260 102 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.260 102 G C -0.118 174.816 174.900 0.057 0.000 1.025 102 G CA 0.101 45.226 45.100 0.041 0.000 0.769 102 G HN 0.369 nan 8.290 nan 0.000 0.507 103 K N 0.274 120.717 120.400 0.071 0.000 2.174 103 K HA 0.558 4.878 4.320 -0.000 0.000 0.275 103 K C 1.234 177.885 176.600 0.084 0.000 1.015 103 K CA 0.183 56.531 56.287 0.103 0.000 0.933 103 K CB 1.581 34.179 32.500 0.164 0.000 1.025 103 K HN 0.462 nan 8.250 nan 0.000 0.463 104 S N 0.071 115.822 115.700 0.084 0.000 2.578 104 S HA 0.154 4.624 4.470 -0.000 0.000 0.228 104 S C 0.073 174.717 174.600 0.072 0.000 1.022 104 S CA -0.383 57.856 58.200 0.064 0.000 0.967 104 S CB 0.408 63.636 63.200 0.046 0.000 0.914 104 S HN 0.591 nan 8.310 nan 0.000 0.515 105 E N 0.736 120.997 120.200 0.102 0.000 2.312 105 E HA 0.582 4.932 4.350 -0.000 0.000 0.267 105 E C -1.422 175.264 176.600 0.144 0.000 0.894 105 E CA -0.907 55.556 56.400 0.105 0.000 0.773 105 E CB 1.672 31.433 29.700 0.101 0.000 1.241 105 E HN 0.113 nan 8.360 nan 0.000 0.432 106 I N 2.716 123.355 120.570 0.115 0.000 2.465 106 I HA 0.413 4.582 4.170 -0.000 0.000 0.291 106 I C -0.453 175.723 176.117 0.098 0.000 1.014 106 I CA -0.629 60.739 61.300 0.114 0.000 1.093 106 I CB 1.430 39.479 38.000 0.082 0.000 1.267 106 I HN 0.492 nan 8.210 nan 0.000 0.431 107 I N 4.948 125.585 120.570 0.111 0.000 2.404 107 I HA 0.719 4.889 4.170 -0.000 0.000 0.293 107 I C 0.068 176.309 176.117 0.207 0.000 0.992 107 I CA -0.398 61.002 61.300 0.166 0.000 1.149 107 I CB 1.938 40.048 38.000 0.184 0.000 1.315 107 I HN 0.663 nan 8.210 nan 0.000 0.446 108 A N 5.653 128.598 122.820 0.209 0.000 2.475 108 A HA 0.740 5.059 4.320 -0.000 0.000 0.301 108 A C -0.905 176.844 177.584 0.275 0.000 1.059 108 A CA -0.643 51.523 52.037 0.215 0.000 0.710 108 A CB 1.664 20.702 19.000 0.064 0.000 1.288 108 A HN 0.664 nan 8.150 nan 0.000 0.408 109 E N 0.728 121.088 120.200 0.267 0.000 2.222 109 E HA 0.726 5.076 4.350 -0.000 0.000 0.272 109 E C -0.998 175.701 176.600 0.165 0.000 0.982 109 E CA -0.523 55.998 56.400 0.201 0.000 0.842 109 E CB 1.885 31.662 29.700 0.129 0.000 1.144 109 E HN 0.439 nan 8.360 nan 0.000 0.397 110 T N 0.197 114.816 114.554 0.108 0.000 2.923 110 T HA 0.594 4.944 4.350 -0.000 0.000 0.311 110 T C -0.066 174.657 174.700 0.037 0.000 1.183 110 T CA 0.063 62.209 62.100 0.077 0.000 1.020 110 T CB 1.429 70.340 68.868 0.072 0.000 1.165 110 T HN 0.552 nan 8.240 nan 0.000 0.482 111 G N 0.932 109.741 108.800 0.016 0.000 2.766 111 G HA2 0.426 4.386 3.960 -0.000 0.000 0.201 111 G HA3 0.426 4.386 3.960 -0.000 0.000 0.201 111 G C 1.550 176.461 174.900 0.019 0.000 1.177 111 G CA 0.681 45.788 45.100 0.012 0.000 0.773 111 G HN 0.877 nan 8.290 nan 0.000 0.648 112 A N -0.062 122.768 122.820 0.016 0.000 2.067 112 A HA 0.392 4.712 4.320 -0.000 0.000 0.219 112 A C 2.185 179.789 177.584 0.034 0.000 1.158 112 A CA 1.757 53.810 52.037 0.026 0.000 0.661 112 A CB -0.675 18.342 19.000 0.028 0.000 0.801 112 A HN 1.829 nan 8.150 nan 0.000 0.452 113 G N -2.035 106.785 108.800 0.033 0.000 2.176 113 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.253 113 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.253 113 G C 0.951 175.858 174.900 0.012 0.000 0.979 113 G CA 0.699 45.816 45.100 0.028 0.000 0.641 113 G HN 0.397 nan 8.290 nan 0.000 0.530 114 Q N -0.549 119.260 119.800 0.014 0.000 2.137 114 Q HA 0.030 4.370 4.340 -0.000 0.000 0.198 114 Q C 1.962 177.946 176.000 -0.027 0.000 0.960 114 Q CA 1.869 57.664 55.803 -0.013 0.000 0.847 114 Q CB -0.292 28.440 28.738 -0.010 0.000 0.915 114 Q HN 0.821 nan 8.270 nan 0.000 0.448 115 H N 0.165 119.181 119.070 -0.091 0.000 2.357 115 H HA -0.029 4.526 4.556 -0.000 0.000 0.301 115 H C 1.893 177.181 175.328 -0.068 0.000 1.082 115 H CA 1.875 57.863 56.048 -0.100 0.000 1.342 115 H CB -0.328 29.366 29.762 -0.113 0.000 1.389 115 H HN 0.262 nan 8.280 nan 0.000 0.511 116 G N 0.155 108.887 108.800 -0.113 0.000 2.480 116 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.216 116 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.216 116 G C 1.905 176.722 174.900 -0.139 0.000 1.200 116 G CA 1.367 46.387 45.100 -0.133 0.000 0.782 116 G HN 0.384 nan 8.290 nan 0.000 0.554 117 V N 1.653 121.511 119.914 -0.092 0.000 2.282 117 V HA -0.211 3.909 4.120 -0.000 0.000 0.249 117 V C 3.370 179.395 176.094 -0.114 0.000 1.057 117 V CA 2.322 64.572 62.300 -0.083 0.000 1.032 117 V CB -0.926 30.857 31.823 -0.066 0.000 0.645 117 V HN 0.518 nan 8.190 nan 0.000 0.447 118 A N -0.698 122.034 122.820 -0.147 0.000 1.902 118 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 118 A C 2.463 179.962 177.584 -0.143 0.000 1.181 118 A CA 2.336 54.291 52.037 -0.136 0.000 0.623 118 A CB -0.700 18.224 19.000 -0.127 0.000 0.818 118 A HN 0.537 nan 8.150 nan 0.000 0.443 119 S N -0.114 115.426 115.700 -0.266 0.000 2.383 119 S HA 0.000 4.470 4.470 -0.000 0.000 0.227 119 S C 2.278 176.819 174.600 -0.099 0.000 1.026 119 S CA 1.107 59.175 58.200 -0.221 0.000 0.981 119 S CB -0.433 62.566 63.200 -0.335 0.000 0.818 119 S HN 0.793 nan 8.310 nan 0.000 0.472 120 A N 2.069 124.837 122.820 -0.087 0.000 1.873 120 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 120 A C 2.210 179.793 177.584 -0.001 0.000 1.186 120 A CA 1.616 53.630 52.037 -0.039 0.000 0.616 120 A CB -0.782 18.196 19.000 -0.038 0.000 0.823 120 A HN 0.524 nan 8.150 nan 0.000 0.442 121 L N -1.685 119.545 121.223 0.012 0.000 2.056 121 L HA 0.135 4.474 4.340 -0.000 0.000 0.207 121 L C 2.414 179.355 176.870 0.118 0.000 1.078 121 L CA 2.160 57.056 54.840 0.093 0.000 0.749 121 L CB -1.265 40.858 42.059 0.107 0.000 0.901 121 L HN 0.177 nan 8.230 nan 0.000 0.433 122 A N -0.210 122.654 122.820 0.074 0.000 1.972 122 A HA -0.113 4.206 4.320 -0.000 0.000 0.219 122 A C 2.417 180.001 177.584 -0.000 0.000 1.169 122 A CA 1.893 53.954 52.037 0.039 0.000 0.635 122 A CB -0.892 18.127 19.000 0.031 0.000 0.810 122 A HN 0.562 nan 8.150 nan 0.000 0.446 123 S N -0.279 115.424 115.700 0.006 0.000 2.395 123 S HA 0.097 4.567 4.470 -0.000 0.000 0.225 123 S C 2.315 176.916 174.600 0.003 0.000 1.027 123 S CA 0.874 59.077 58.200 0.004 0.000 0.965 123 S CB -0.373 62.830 63.200 0.005 0.000 0.812 123 S HN 0.770 nan 8.310 nan 0.000 0.482 124 A N 1.755 124.583 122.820 0.013 0.000 1.865 124 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 124 A C 2.136 179.719 177.584 -0.001 0.000 1.191 124 A CA 1.543 53.591 52.037 0.018 0.000 0.623 124 A CB -0.885 18.142 19.000 0.044 0.000 0.826 124 A HN 0.413 nan 8.150 nan 0.000 0.444 125 L N -0.521 120.691 121.223 -0.018 0.000 1.989 125 L HA -0.068 4.271 4.340 -0.000 0.000 0.211 125 L C 1.887 178.697 176.870 -0.099 0.000 1.071 125 L CA 1.949 56.729 54.840 -0.099 0.000 0.749 125 L CB -0.321 41.577 42.059 -0.269 0.000 0.890 125 L HN 0.382 nan 8.230 nan 0.000 0.431 126 L N -0.668 120.506 121.223 -0.081 0.000 2.628 126 L HA 0.368 4.708 4.340 -0.000 0.000 0.229 126 L C 1.030 177.881 176.870 -0.033 0.000 1.137 126 L CA 0.322 55.121 54.840 -0.068 0.000 0.909 126 L CB -0.358 41.657 42.059 -0.072 0.000 1.137 126 L HN 0.481 nan 8.230 nan 0.000 0.470 127 G N 1.187 109.974 108.800 -0.021 0.000 2.248 127 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.252 127 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.252 127 G C -0.374 174.530 174.900 0.006 0.000 1.085 127 G CA -0.247 44.849 45.100 -0.007 0.000 0.845 127 G HN 0.201 nan 8.290 nan 0.000 0.494 128 L N -0.666 120.563 121.223 0.011 0.000 2.342 128 L HA 0.612 4.952 4.340 -0.000 0.000 0.271 128 L C 0.648 177.532 176.870 0.023 0.000 1.008 128 L CA -1.097 53.759 54.840 0.026 0.000 0.818 128 L CB 1.915 43.998 42.059 0.040 0.000 1.296 128 L HN 0.087 nan 8.230 nan 0.000 0.427 129 K N 1.792 122.211 120.400 0.030 0.000 2.267 129 K HA 0.277 4.597 4.320 -0.000 0.000 0.282 129 K C -1.252 175.363 176.600 0.024 0.000 1.078 129 K CA -0.332 55.968 56.287 0.022 0.000 0.903 129 K CB 0.935 33.449 32.500 0.023 0.000 1.111 129 K HN 0.635 nan 8.250 nan 0.000 0.475 130 C N 6.541 125.846 119.300 0.007 0.000 2.273 130 C HA 0.502 4.962 4.460 -0.000 0.000 0.328 130 C C -0.339 174.635 174.990 -0.026 0.000 1.275 130 C CA -0.706 58.311 59.018 -0.002 0.000 1.704 130 C CB -0.240 27.492 27.740 -0.014 0.000 2.326 130 C HN 0.976 nan 8.230 nan 0.000 0.517 131 R N 5.427 125.910 120.500 -0.029 0.000 2.599 131 R HA 0.841 5.180 4.340 -0.000 0.000 0.295 131 R C -1.673 174.552 176.300 -0.124 0.000 0.963 131 R CA -0.710 55.331 56.100 -0.100 0.000 0.883 131 R CB 1.073 31.301 30.300 -0.121 0.000 1.171 131 R HN 0.659 nan 8.270 nan 0.000 0.450 132 I N 3.112 123.558 120.570 -0.208 0.000 2.466 132 I HA 0.298 4.468 4.170 -0.000 0.000 0.289 132 I C -1.087 174.885 176.117 -0.242 0.000 1.026 132 I CA -1.065 60.154 61.300 -0.134 0.000 1.078 132 I CB 1.788 39.745 38.000 -0.071 0.000 1.249 132 I HN 0.580 nan 8.210 nan 0.000 0.429 133 Y N 6.674 126.982 120.300 0.014 0.000 2.326 133 Y HA 0.605 5.155 4.550 -0.000 0.000 0.337 133 Y C 0.138 176.040 175.900 0.004 0.000 1.023 133 Y CA -0.330 57.774 58.100 0.006 0.000 1.143 133 Y CB 1.453 39.919 38.460 0.010 0.000 1.183 133 Y HN 0.425 nan 8.280 nan 0.000 0.485 134 M N 2.524 122.190 119.600 0.111 0.000 2.271 134 M HA 0.521 5.001 4.480 -0.000 0.000 0.285 134 M C -0.225 176.088 176.300 0.022 0.000 1.059 134 M CA -0.615 54.719 55.300 0.056 0.000 0.940 134 M CB 1.430 34.042 32.600 0.020 0.000 1.636 134 M HN 0.805 nan 8.290 nan 0.000 0.460 135 G N 2.204 111.018 108.800 0.023 0.000 2.353 135 G HA2 0.328 4.288 3.960 -0.000 0.000 0.239 135 G HA3 0.328 4.288 3.960 -0.000 0.000 0.239 135 G C 0.832 175.698 174.900 -0.058 0.000 1.295 135 G CA 0.315 45.407 45.100 -0.013 0.000 0.884 135 G HN 1.075 nan 8.290 nan 0.000 0.537 136 A N 2.398 125.123 122.820 -0.158 0.000 1.958 136 A HA -0.171 4.149 4.320 -0.000 0.000 0.221 136 A C 2.254 179.825 177.584 -0.022 0.000 1.178 136 A CA 2.191 54.125 52.037 -0.172 0.000 0.642 136 A CB -0.372 18.437 19.000 -0.318 0.000 0.816 136 A HN 0.720 nan 8.150 nan 0.000 0.453 137 K N -0.760 119.647 120.400 0.012 0.000 2.057 137 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 137 K C 1.196 177.825 176.600 0.048 0.000 1.049 137 K CA 1.707 58.023 56.287 0.048 0.000 0.931 137 K CB -0.173 32.364 32.500 0.063 0.000 0.714 137 K HN 0.428 nan 8.250 nan 0.000 0.440 138 D N 0.195 120.616 120.400 0.036 0.000 2.149 138 D HA -0.104 4.535 4.640 -0.000 0.000 0.201 138 D C 1.935 178.264 176.300 0.047 0.000 0.972 138 D CA 0.681 54.706 54.000 0.041 0.000 0.835 138 D CB -0.137 40.683 40.800 0.033 0.000 0.966 138 D HN 0.007 nan 8.370 nan 0.000 0.476 139 V N 1.000 120.933 119.914 0.032 0.000 2.380 139 V HA -0.257 3.863 4.120 -0.000 0.000 0.251 139 V C 2.364 178.502 176.094 0.073 0.000 1.063 139 V CA 1.740 64.064 62.300 0.040 0.000 1.055 139 V CB -0.276 31.552 31.823 0.008 0.000 0.657 139 V HN 0.069 nan 8.190 nan 0.000 0.455 140 E N 0.312 120.553 120.200 0.068 0.000 2.057 140 E HA -0.093 4.257 4.350 -0.000 0.000 0.190 140 E C 2.350 179.006 176.600 0.092 0.000 0.969 140 E CA 0.968 57.416 56.400 0.080 0.000 0.812 140 E CB -0.256 29.486 29.700 0.071 0.000 0.777 140 E HN 0.698 nan 8.360 nan 0.000 0.455 141 R N -0.105 120.447 120.500 0.086 0.000 2.276 141 R HA 0.067 4.406 4.340 -0.000 0.000 0.203 141 R C 0.513 176.874 176.300 0.101 0.000 1.017 141 R CA 0.760 56.916 56.100 0.093 0.000 1.010 141 R CB 0.117 30.464 30.300 0.079 0.000 0.900 141 R HN 0.028 nan 8.270 nan 0.000 0.469 142 Q N 1.135 120.994 119.800 0.099 0.000 2.158 142 Q HA 0.115 4.455 4.340 -0.000 0.000 0.306 142 Q C 0.781 176.861 176.000 0.133 0.000 0.878 142 Q CA 0.325 56.190 55.803 0.102 0.000 1.136 142 Q CB 1.670 30.451 28.738 0.071 0.000 1.253 142 Q HN 0.414 nan 8.270 nan 0.000 0.441 143 S N 0.665 116.465 115.700 0.167 0.000 2.380 143 S HA -0.121 4.349 4.470 -0.000 0.000 0.229 143 S C -0.858 173.909 174.600 0.279 0.000 1.043 143 S CA 1.131 59.468 58.200 0.228 0.000 1.038 143 S CB -1.191 62.135 63.200 0.209 0.000 0.872 143 S HN 0.182 nan 8.310 nan 0.000 0.456 144 P HA -0.045 nan 4.420 nan 0.000 0.217 144 P C 0.987 178.391 177.300 0.173 0.000 1.148 144 P CA 1.250 64.430 63.100 0.133 0.000 0.828 144 P CB -0.235 31.532 31.700 0.111 0.000 0.783 145 N N -1.315 117.473 118.700 0.148 0.000 2.409 145 N HA -0.050 4.690 4.740 -0.000 0.000 0.179 145 N C 1.566 177.149 175.510 0.122 0.000 1.032 145 N CA 0.633 53.748 53.050 0.108 0.000 0.898 145 N CB -0.693 37.833 38.487 0.065 0.000 0.971 145 N HN 0.036 nan 8.380 nan 0.000 0.441 146 V N 0.425 120.443 119.914 0.173 0.000 2.379 146 V HA -0.144 3.976 4.120 -0.000 0.000 0.245 146 V C 1.789 177.936 176.094 0.088 0.000 1.044 146 V CA 1.182 63.545 62.300 0.106 0.000 1.036 146 V CB -0.661 31.213 31.823 0.086 0.000 0.664 146 V HN 0.060 nan 8.190 nan 0.000 0.453 147 F N 0.633 120.591 119.950 0.014 0.000 2.102 147 F HA -0.122 4.405 4.527 -0.000 0.000 0.298 147 F C 2.646 178.451 175.800 0.009 0.000 1.105 147 F CA 1.596 59.603 58.000 0.013 0.000 1.239 147 F CB -0.623 38.392 39.000 0.025 0.000 0.991 147 F HN -0.034 nan 8.300 nan 0.000 0.474 148 R N -0.237 120.391 120.500 0.213 0.000 2.080 148 R HA -0.209 4.131 4.340 -0.000 0.000 0.236 148 R C 2.275 178.608 176.300 0.055 0.000 1.137 148 R CA 1.954 58.118 56.100 0.108 0.000 0.943 148 R CB -0.736 29.606 30.300 0.071 0.000 0.846 148 R HN 0.321 nan 8.270 nan 0.000 0.431 149 M N -0.025 119.596 119.600 0.035 0.000 2.088 149 M HA -0.255 4.224 4.480 -0.000 0.000 0.256 149 M C 2.407 178.700 176.300 -0.011 0.000 1.071 149 M CA 1.920 57.219 55.300 -0.002 0.000 1.097 149 M CB -0.403 32.187 32.600 -0.016 0.000 1.315 149 M HN 0.127 nan 8.290 nan 0.000 0.406 150 R N 0.138 120.624 120.500 -0.023 0.000 2.081 150 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 150 R C 2.146 178.433 176.300 -0.022 0.000 1.131 150 R CA 1.190 57.262 56.100 -0.047 0.000 0.960 150 R CB -0.539 29.700 30.300 -0.103 0.000 0.856 150 R HN 0.372 nan 8.270 nan 0.000 0.436 151 L N 0.245 121.472 121.223 0.007 0.000 2.127 151 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 151 L C 2.180 179.064 176.870 0.023 0.000 1.089 151 L CA 1.280 56.136 54.840 0.026 0.000 0.757 151 L CB -0.163 41.932 42.059 0.060 0.000 0.899 151 L HN 0.258 nan 8.230 nan 0.000 0.434 152 M N -1.165 118.448 119.600 0.021 0.000 2.563 152 M HA 0.117 4.597 4.480 -0.000 0.000 0.231 152 M C 1.245 177.551 176.300 0.010 0.000 1.136 152 M CA 0.735 56.049 55.300 0.023 0.000 1.026 152 M CB 0.266 32.883 32.600 0.028 0.000 1.597 152 M HN 0.405 nan 8.290 nan 0.000 0.495 153 G N 0.666 109.464 108.800 -0.002 0.000 2.157 153 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.248 153 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.248 153 G C 0.111 175.000 174.900 -0.018 0.000 0.979 153 G CA 0.032 45.126 45.100 -0.009 0.000 0.650 153 G HN 0.660 nan 8.290 nan 0.000 0.529 154 A N -0.010 122.795 122.820 -0.025 0.000 2.340 154 A HA 0.655 4.974 4.320 -0.000 0.000 0.268 154 A C 0.460 178.010 177.584 -0.056 0.000 1.100 154 A CA 0.419 52.433 52.037 -0.039 0.000 0.803 154 A CB 0.545 19.518 19.000 -0.044 0.000 1.043 154 A HN 0.683 nan 8.150 nan 0.000 0.488 155 E N 1.832 121.990 120.200 -0.070 0.000 2.259 155 E HA 0.425 4.775 4.350 -0.000 0.000 0.281 155 E C -1.234 175.290 176.600 -0.127 0.000 1.037 155 E CA -0.347 55.997 56.400 -0.093 0.000 0.854 155 E CB 0.682 30.324 29.700 -0.098 0.000 1.051 155 E HN 0.355 nan 8.360 nan 0.000 0.409 156 V N 6.885 126.727 119.914 -0.119 0.000 2.398 156 V HA 0.331 4.451 4.120 -0.000 0.000 0.286 156 V C 0.044 176.053 176.094 -0.142 0.000 1.026 156 V CA -0.599 61.624 62.300 -0.128 0.000 0.868 156 V CB 1.222 32.992 31.823 -0.089 0.000 0.982 156 V HN 0.635 nan 8.190 nan 0.000 0.443 157 I N 7.060 127.511 120.570 -0.198 0.000 2.359 157 I HA 0.356 4.526 4.170 -0.000 0.000 0.284 157 I C -2.475 173.597 176.117 -0.074 0.000 1.018 157 I CA -1.984 59.212 61.300 -0.174 0.000 1.173 157 I CB 1.955 39.735 38.000 -0.367 0.000 1.326 157 I HN 0.412 nan 8.210 nan 0.000 0.462 158 P HA 0.071 nan 4.420 nan 0.000 0.267 158 P C -0.660 176.554 177.300 -0.143 0.000 1.205 158 P CA -0.057 62.968 63.100 -0.126 0.000 0.765 158 P CB 0.747 32.357 31.700 -0.150 0.000 0.828 159 V N 4.835 124.651 119.914 -0.163 0.000 2.384 159 V HA 0.164 4.284 4.120 -0.000 0.000 0.287 159 V C 0.985 176.964 176.094 -0.191 0.000 1.020 159 V CA -0.205 62.051 62.300 -0.073 0.000 0.850 159 V CB 0.871 32.725 31.823 0.052 0.000 0.987 159 V HN 0.679 nan 8.190 nan 0.000 0.436 160 H N 1.024 120.131 119.070 0.062 0.000 2.622 160 H HA 0.216 4.772 4.556 -0.000 0.000 0.269 160 H C 0.930 176.283 175.328 0.043 0.000 0.977 160 H CA -0.063 56.014 56.048 0.048 0.000 1.179 160 H CB 0.832 30.618 29.762 0.040 0.000 1.458 160 H HN 0.535 nan 8.280 nan 0.000 0.531 161 S N 0.209 115.989 115.700 0.133 0.000 2.572 161 S HA 0.303 4.773 4.470 -0.000 0.000 0.279 161 S C 1.311 175.950 174.600 0.066 0.000 1.341 161 S CA 0.353 58.606 58.200 0.088 0.000 1.043 161 S CB 1.172 64.413 63.200 0.068 0.000 0.887 161 S HN 0.738 nan 8.310 nan 0.000 0.516 162 G N 2.508 111.338 108.800 0.050 0.000 2.591 162 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.298 162 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.298 162 G C 1.005 175.928 174.900 0.040 0.000 1.195 162 G CA 0.503 45.624 45.100 0.034 0.000 0.989 162 G HN 1.320 nan 8.290 nan 0.000 0.551 163 S N 0.817 116.538 115.700 0.036 0.000 2.561 163 S HA 0.415 4.885 4.470 -0.000 0.000 0.225 163 S C 1.818 176.452 174.600 0.057 0.000 0.977 163 S CA 1.463 59.690 58.200 0.045 0.000 0.926 163 S CB -0.064 63.160 63.200 0.040 0.000 0.769 163 S HN 2.618 nan 8.310 nan 0.000 0.533 164 A N 0.793 123.645 122.820 0.054 0.000 2.822 164 A HA -0.138 4.181 4.320 -0.000 0.000 0.287 164 A C 0.795 178.402 177.584 0.038 0.000 1.479 164 A CA 1.063 53.124 52.037 0.040 0.000 0.779 164 A CB -2.551 16.477 19.000 0.048 0.000 1.022 164 A HN 1.115 nan 8.150 nan 0.000 0.532 165 T N -5.131 109.455 114.554 0.054 0.000 2.604 165 T HA 0.653 5.003 4.350 -0.000 0.000 0.267 165 T C 1.007 175.755 174.700 0.080 0.000 0.923 165 T CA -0.093 62.042 62.100 0.060 0.000 1.077 165 T CB 0.149 69.055 68.868 0.063 0.000 1.392 165 T HN 1.063 nan 8.240 nan 0.000 0.531 166 L N 1.533 122.811 121.223 0.091 0.000 1.997 166 L HA -0.057 4.283 4.340 -0.000 0.000 0.216 166 L C 2.707 179.688 176.870 0.185 0.000 1.074 166 L CA 2.492 57.394 54.840 0.102 0.000 0.763 166 L CB -1.165 40.940 42.059 0.076 0.000 0.890 166 L HN 0.921 nan 8.230 nan 0.000 0.434 167 K N -0.701 119.883 120.400 0.306 0.000 2.059 167 K HA -0.249 4.071 4.320 -0.000 0.000 0.212 167 K C 1.685 178.422 176.600 0.228 0.000 1.050 167 K CA 2.246 58.748 56.287 0.359 0.000 0.927 167 K CB -0.352 32.273 32.500 0.208 0.000 0.714 167 K HN 0.552 nan 8.250 nan 0.000 0.447 168 D N -0.006 120.477 120.400 0.137 0.000 2.183 168 D HA -0.108 4.531 4.640 -0.000 0.000 0.203 168 D C 1.905 178.244 176.300 0.066 0.000 0.969 168 D CA 1.157 55.211 54.000 0.090 0.000 0.842 168 D CB -0.063 40.777 40.800 0.066 0.000 0.957 168 D HN 0.428 nan 8.370 nan 0.000 0.484 169 A N 1.092 123.960 122.820 0.080 0.000 1.902 169 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 169 A C 2.576 180.180 177.584 0.033 0.000 1.181 169 A CA 1.074 53.161 52.037 0.083 0.000 0.623 169 A CB -0.988 18.075 19.000 0.105 0.000 0.818 169 A HN 0.307 nan 8.150 nan 0.000 0.443 170 C N -0.280 119.056 119.300 0.060 0.000 2.398 170 C HA -0.146 4.314 4.460 -0.000 0.000 0.276 170 C C 2.687 177.666 174.990 -0.019 0.000 1.222 170 C CA 1.265 60.310 59.018 0.045 0.000 1.746 170 C CB -1.597 26.215 27.740 0.120 0.000 2.039 170 C HN 0.669 nan 8.230 nan 0.000 0.470 171 N N 1.049 119.766 118.700 0.028 0.000 2.018 171 N HA -0.136 4.604 4.740 -0.000 0.000 0.196 171 N C 1.617 177.039 175.510 -0.147 0.000 1.043 171 N CA 1.472 54.520 53.050 -0.005 0.000 0.856 171 N CB -0.588 37.929 38.487 0.051 0.000 1.042 171 N HN 0.530 nan 8.380 nan 0.000 0.423 172 E N 0.615 120.668 120.200 -0.244 0.000 2.110 172 E HA -0.031 4.319 4.350 -0.000 0.000 0.193 172 E C 1.914 177.990 176.600 -0.873 0.000 0.988 172 E CA 0.841 56.934 56.400 -0.512 0.000 0.804 172 E CB -0.438 28.921 29.700 -0.569 0.000 0.745 172 E HN 0.375 nan 8.360 nan 0.000 0.458 173 A N 1.070 123.427 122.820 -0.772 0.000 1.877 173 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 173 A C 2.393 179.610 177.584 -0.611 0.000 1.186 173 A CA 1.073 52.727 52.037 -0.637 0.000 0.620 173 A CB -0.734 18.108 19.000 -0.262 0.000 0.822 173 A HN 0.201 nan 8.150 nan 0.000 0.443 174 L N -1.056 119.863 121.223 -0.506 0.000 2.027 174 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 174 L C 2.919 179.715 176.870 -0.124 0.000 1.074 174 L CA 1.297 55.947 54.840 -0.316 0.000 0.745 174 L CB -0.347 41.621 42.059 -0.151 0.000 0.898 174 L HN 0.367 nan 8.230 nan 0.000 0.433 175 R N -0.430 119.985 120.500 -0.142 0.000 2.083 175 R HA -0.225 4.115 4.340 -0.000 0.000 0.237 175 R C 1.999 178.267 176.300 -0.053 0.000 1.137 175 R CA 1.792 57.842 56.100 -0.082 0.000 0.951 175 R CB -0.550 29.694 30.300 -0.095 0.000 0.851 175 R HN 0.391 nan 8.270 nan 0.000 0.434 176 D N 0.024 120.362 120.400 -0.103 0.000 2.087 176 D HA -0.216 4.424 4.640 -0.000 0.000 0.192 176 D C 1.640 178.008 176.300 0.113 0.000 0.993 176 D CA 1.069 55.076 54.000 0.012 0.000 0.828 176 D CB -0.260 40.569 40.800 0.049 0.000 0.968 176 D HN 0.199 nan 8.370 nan 0.000 0.448 177 W N 1.656 122.880 121.300 -0.128 0.000 2.342 177 W HA -0.134 4.526 4.660 -0.000 0.000 0.297 177 W C 2.635 179.221 176.519 0.111 0.000 1.213 177 W CA 1.858 59.181 57.345 -0.037 0.000 1.251 177 W CB -0.682 28.669 29.460 -0.182 0.000 1.136 177 W HN -0.085 nan 8.180 nan 0.000 0.526 178 S N -0.525 115.221 115.700 0.078 0.000 2.407 178 S HA -0.177 4.293 4.470 -0.000 0.000 0.235 178 S C 1.800 176.480 174.600 0.134 0.000 1.036 178 S CA 1.561 59.774 58.200 0.022 0.000 1.013 178 S CB -0.881 62.324 63.200 0.008 0.000 0.820 178 S HN 0.458 nan 8.310 nan 0.000 0.476 179 G N -0.234 108.612 108.800 0.075 0.000 3.277 179 G HA2 0.265 4.225 3.960 -0.000 0.000 0.243 179 G HA3 0.265 4.225 3.960 -0.000 0.000 0.243 179 G C 0.704 175.551 174.900 -0.087 0.000 1.107 179 G CA 0.433 45.540 45.100 0.011 0.000 0.771 179 G HN 0.567 nan 8.290 nan 0.000 0.544 180 S N -0.820 114.833 115.700 -0.078 0.000 2.911 180 S HA 0.069 4.539 4.470 -0.000 0.000 0.261 180 S C 1.558 176.105 174.600 -0.088 0.000 1.021 180 S CA -0.083 58.069 58.200 -0.078 0.000 1.222 180 S CB -0.776 62.474 63.200 0.083 0.000 1.171 180 S HN 0.422 nan 8.310 nan 0.000 0.669 181 Y N 2.050 122.274 120.300 -0.127 0.000 2.315 181 Y HA 0.125 4.675 4.550 -0.001 0.000 0.288 181 Y C 1.770 177.689 175.900 0.031 0.000 1.154 181 Y CA 1.252 59.233 58.100 -0.198 0.000 1.229 181 Y CB -0.919 37.106 38.460 -0.725 0.000 0.980 181 Y HN 0.270 nan 8.280 nan 0.000 0.540 182 E N 0.323 120.295 120.200 -0.379 0.000 2.150 182 E HA -0.124 4.225 4.350 -0.000 0.000 0.193 182 E C 1.882 178.482 176.600 0.000 0.000 0.985 182 E CA 1.875 58.185 56.400 -0.151 0.000 0.814 182 E CB -0.081 29.454 29.700 -0.275 0.000 0.752 182 E HN 0.779 nan 8.360 nan 0.000 0.466 183 T N -2.598 111.963 114.554 0.012 0.000 2.978 183 T HA 0.390 4.740 4.350 -0.000 0.000 0.248 183 T C 0.540 175.330 174.700 0.150 0.000 1.018 183 T CA -0.020 62.120 62.100 0.066 0.000 1.026 183 T CB 0.629 69.514 68.868 0.029 0.000 1.032 183 T HN 0.072 nan 8.240 nan 0.000 0.485 184 A N 1.534 124.493 122.820 0.231 0.000 2.330 184 A HA 0.667 4.987 4.320 -0.000 0.000 0.327 184 A C -0.962 176.936 177.584 0.524 0.000 1.155 184 A CA -0.689 51.542 52.037 0.323 0.000 0.803 184 A CB 0.520 19.704 19.000 0.306 0.000 1.208 184 A HN 0.580 nan 8.150 nan 0.000 0.477 185 H N 1.439 120.688 119.070 0.297 0.000 2.517 185 H HA 0.438 4.994 4.556 -0.000 0.000 0.317 185 H C -1.358 173.999 175.328 0.048 0.000 1.080 185 H CA -0.387 55.817 56.048 0.259 0.000 1.301 185 H CB 0.582 30.450 29.762 0.176 0.000 1.425 185 H HN 0.548 nan 8.280 nan 0.000 0.471 186 Y N 6.084 125.752 120.300 -1.053 0.000 2.585 186 Y HA 0.164 4.714 4.550 -0.000 0.000 0.354 186 Y C -0.302 174.973 175.900 -1.042 0.000 1.024 186 Y CA -0.966 56.425 58.100 -1.180 0.000 1.321 186 Y CB 0.077 37.385 38.460 -1.920 0.000 1.151 186 Y HN 0.781 nan 8.280 nan 0.000 0.525 187 M N 8.403 127.597 119.600 -0.676 0.000 3.011 187 M HA 0.197 4.677 4.480 -0.000 0.000 0.292 187 M C -0.874 175.098 176.300 -0.546 0.000 1.440 187 M CA -0.151 54.886 55.300 -0.439 0.000 1.552 187 M CB -0.318 32.245 32.600 -0.062 0.000 1.187 187 M HN 0.667 nan 8.290 nan 0.000 0.520 188 L N 2.433 122.996 121.223 -1.100 0.000 2.485 188 L HA 0.145 4.485 4.340 -0.000 0.000 0.275 188 L C 1.240 177.684 176.870 -0.710 0.000 1.207 188 L CA 0.194 54.323 54.840 -1.184 0.000 0.855 188 L CB 0.948 42.037 42.059 -1.617 0.000 1.114 188 L HN 0.768 nan 8.230 nan 0.000 0.485 189 G N 1.730 109.994 108.800 -0.893 0.000 3.088 189 G HA2 0.079 4.039 3.960 -0.000 0.000 0.217 189 G HA3 0.079 4.039 3.960 -0.000 0.000 0.217 189 G C 0.313 174.842 174.900 -0.619 0.000 1.159 189 G CA 0.343 44.641 45.100 -1.336 0.000 0.760 189 G HN 0.566 nan 8.290 nan 0.000 0.550 190 T N -1.412 112.883 114.554 -0.431 0.000 2.812 190 T HA 0.542 4.892 4.350 -0.000 0.000 0.294 190 T C -0.586 174.018 174.700 -0.160 0.000 1.159 190 T CA 0.198 62.151 62.100 -0.245 0.000 1.008 190 T CB 1.444 70.149 68.868 -0.272 0.000 1.289 190 T HN 0.191 nan 8.240 nan 0.000 0.514 191 A N 1.320 124.096 122.820 -0.074 0.000 3.135 191 A HA 0.717 5.036 4.320 -0.000 0.000 0.253 191 A C 0.500 178.075 177.584 -0.016 0.000 1.638 191 A CA 0.290 52.307 52.037 -0.034 0.000 1.295 191 A CB -1.461 17.534 19.000 -0.008 0.000 1.106 191 A HN 1.113 nan 8.150 nan 0.000 0.648 192 A N -0.796 121.997 122.820 -0.044 0.000 2.524 192 A HA 0.967 5.287 4.320 -0.000 0.000 0.289 192 A C 0.502 178.074 177.584 -0.019 0.000 1.248 192 A CA -0.082 51.956 52.037 0.001 0.000 0.712 192 A CB 0.243 19.253 19.000 0.016 0.000 1.312 192 A HN 2.298 nan 8.150 nan 0.000 0.441 193 G N -1.238 107.574 108.800 0.021 0.000 2.698 193 G HA2 0.047 4.007 3.960 -0.000 0.000 0.225 193 G HA3 0.047 4.007 3.960 -0.000 0.000 0.225 193 G C -3.040 171.927 174.900 0.111 0.000 1.345 193 G CA -0.226 44.882 45.100 0.013 0.000 0.871 193 G HN 0.998 nan 8.290 nan 0.000 0.540 194 P HA 0.281 nan 4.420 nan 0.000 0.275 194 P C -0.133 177.292 177.300 0.208 0.000 1.228 194 P CA -0.078 63.138 63.100 0.193 0.000 0.786 194 P CB 0.749 32.579 31.700 0.217 0.000 0.927 195 H N 4.881 123.966 119.070 0.025 0.000 3.038 195 H HA 0.004 4.560 4.556 -0.000 0.000 0.338 195 H C -1.402 173.884 175.328 -0.070 0.000 1.041 195 H CA -0.395 55.624 56.048 -0.048 0.000 1.394 195 H CB 0.289 29.976 29.762 -0.125 0.000 1.357 195 H HN 0.263 nan 8.280 nan 0.000 0.600 196 P HA -0.023 nan 4.420 nan 0.000 0.262 196 P C 0.417 177.349 177.300 -0.614 0.000 1.304 196 P CA 0.405 62.821 63.100 -1.141 0.000 0.859 196 P CB 0.040 31.106 31.700 -1.056 0.000 1.310 197 Y N 1.720 121.838 120.300 -0.303 0.000 2.097 197 Y HA -0.120 4.429 4.550 -0.000 0.000 0.282 197 Y C -0.215 175.558 175.900 -0.211 0.000 1.152 197 Y CA 2.195 60.134 58.100 -0.268 0.000 1.136 197 Y CB -2.532 35.789 38.460 -0.231 0.000 0.975 197 Y HN 0.151 nan 8.280 nan 0.000 0.498 198 P HA -0.141 nan 4.420 nan 0.000 0.216 198 P C 1.467 178.785 177.300 0.030 0.000 1.150 198 P CA 2.338 65.475 63.100 0.062 0.000 0.837 198 P CB -0.109 31.704 31.700 0.190 0.000 0.786 199 T N -0.787 113.782 114.554 0.024 0.000 2.770 199 T HA -0.033 4.317 4.350 -0.000 0.000 0.263 199 T C 1.793 176.288 174.700 -0.341 0.000 1.039 199 T CA 0.941 63.020 62.100 -0.035 0.000 1.142 199 T CB -0.772 68.093 68.868 -0.005 0.000 0.868 199 T HN 0.056 nan 8.240 nan 0.000 0.435 200 I N 0.954 121.115 120.570 -0.682 0.000 2.142 200 I HA -0.151 4.019 4.170 -0.000 0.000 0.240 200 I C 2.495 178.249 176.117 -0.605 0.000 1.078 200 I CA 0.978 61.614 61.300 -1.106 0.000 1.343 200 I CB -0.501 36.807 38.000 -1.153 0.000 1.046 200 I HN 0.071 nan 8.210 nan 0.000 0.405 201 V N 1.093 120.847 119.914 -0.268 0.000 2.332 201 V HA -0.317 3.803 4.120 -0.000 0.000 0.248 201 V C 2.646 178.752 176.094 0.021 0.000 1.055 201 V CA 2.137 64.406 62.300 -0.052 0.000 1.038 201 V CB -0.913 30.897 31.823 -0.021 0.000 0.651 201 V HN 0.456 nan 8.190 nan 0.000 0.450 202 R N 0.060 120.550 120.500 -0.017 0.000 2.073 202 R HA -0.179 4.160 4.340 -0.000 0.000 0.234 202 R C 2.271 178.638 176.300 0.111 0.000 1.134 202 R CA 1.734 57.860 56.100 0.043 0.000 0.952 202 R CB -0.215 30.100 30.300 0.024 0.000 0.850 202 R HN 0.453 nan 8.270 nan 0.000 0.433 203 E N 0.014 120.262 120.200 0.081 0.000 2.150 203 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 203 E C 1.493 178.378 176.600 0.475 0.000 0.985 203 E CA 0.858 57.394 56.400 0.227 0.000 0.814 203 E CB -0.081 29.786 29.700 0.278 0.000 0.752 203 E HN 0.350 nan 8.360 nan 0.000 0.466 204 F N 0.397 120.509 119.950 0.270 0.000 2.797 204 F HA 0.121 4.648 4.527 -0.000 0.000 0.302 204 F C 1.745 177.729 175.800 0.307 0.000 1.130 204 F CA 0.317 58.540 58.000 0.371 0.000 1.387 204 F CB 0.193 39.366 39.000 0.290 0.000 1.107 204 F HN -0.051 nan 8.300 nan 0.000 0.577 205 Q N -0.417 119.608 119.800 0.375 0.000 2.214 205 Q HA 0.096 4.435 4.340 -0.000 0.000 0.229 205 Q C 2.029 178.141 176.000 0.186 0.000 0.835 205 Q CA 0.010 55.967 55.803 0.257 0.000 0.953 205 Q CB 0.361 29.226 28.738 0.211 0.000 1.131 205 Q HN 0.497 nan 8.270 nan 0.000 0.501 206 R N 0.868 121.484 120.500 0.194 0.000 2.237 206 R HA -0.035 4.305 4.340 -0.000 0.000 0.219 206 R C 2.086 178.439 176.300 0.088 0.000 1.080 206 R CA 1.109 57.289 56.100 0.132 0.000 0.995 206 R CB -0.499 29.883 30.300 0.137 0.000 0.875 206 R HN 0.085 nan 8.270 nan 0.000 0.462 207 M N 0.654 120.309 119.600 0.092 0.000 2.279 207 M HA -0.077 4.402 4.480 -0.000 0.000 0.264 207 M C 1.712 178.034 176.300 0.038 0.000 1.062 207 M CA 1.597 56.921 55.300 0.040 0.000 1.099 207 M CB -0.737 31.864 32.600 0.002 0.000 1.394 207 M HN 0.236 nan 8.290 nan 0.000 0.426 208 I N 1.523 122.133 120.570 0.067 0.000 2.127 208 I HA -0.201 3.969 4.170 -0.000 0.000 0.241 208 I C 2.831 179.000 176.117 0.086 0.000 1.075 208 I CA 1.713 63.059 61.300 0.077 0.000 1.334 208 I CB -1.225 36.829 38.000 0.090 0.000 1.040 208 I HN 0.451 nan 8.210 nan 0.000 0.405 209 G N -0.100 108.749 108.800 0.081 0.000 2.421 209 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.217 209 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.217 209 G C 1.513 176.323 174.900 -0.150 0.000 1.143 209 G CA 0.316 45.453 45.100 0.063 0.000 0.784 209 G HN 0.407 nan 8.290 nan 0.000 0.541 210 E N 0.444 120.579 120.200 -0.109 0.000 2.047 210 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 210 E C 2.381 178.940 176.600 -0.068 0.000 0.987 210 E CA 0.955 57.279 56.400 -0.125 0.000 0.799 210 E CB -0.086 29.576 29.700 -0.063 0.000 0.752 210 E HN 0.516 nan 8.360 nan 0.000 0.449 211 E N 0.254 120.443 120.200 -0.018 0.000 2.058 211 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 211 E C 2.210 178.828 176.600 0.029 0.000 0.997 211 E CA 1.656 58.058 56.400 0.004 0.000 0.801 211 E CB -0.103 29.606 29.700 0.016 0.000 0.746 211 E HN 0.165 nan 8.360 nan 0.000 0.450 212 T N 1.249 115.847 114.554 0.073 0.000 2.665 212 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 212 T C 1.806 176.612 174.700 0.177 0.000 1.035 212 T CA 1.717 63.901 62.100 0.140 0.000 1.151 212 T CB -0.224 68.801 68.868 0.262 0.000 0.862 212 T HN 0.158 nan 8.240 nan 0.000 0.438 213 K N 1.108 121.616 120.400 0.181 0.000 2.001 213 K HA -0.154 4.166 4.320 -0.000 0.000 0.214 213 K C 2.531 179.168 176.600 0.062 0.000 1.050 213 K CA 1.573 57.953 56.287 0.156 0.000 0.934 213 K CB -0.446 31.954 32.500 -0.166 0.000 0.718 213 K HN 0.282 nan 8.250 nan 0.000 0.443 214 A N 0.885 123.710 122.820 0.008 0.000 1.908 214 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 214 A C 2.079 179.662 177.584 -0.003 0.000 1.181 214 A CA 1.797 53.834 52.037 -0.001 0.000 0.627 214 A CB -0.593 18.401 19.000 -0.010 0.000 0.818 214 A HN 0.550 nan 8.150 nan 0.000 0.445 215 Q N -1.305 118.493 119.800 -0.004 0.000 2.016 215 Q HA -0.113 4.227 4.340 -0.000 0.000 0.200 215 Q C 2.065 178.016 176.000 -0.081 0.000 0.978 215 Q CA 1.462 57.248 55.803 -0.027 0.000 0.833 215 Q CB -0.301 28.427 28.738 -0.017 0.000 0.895 215 Q HN 0.625 nan 8.270 nan 0.000 0.427 216 I N 0.618 121.123 120.570 -0.108 0.000 2.361 216 I HA -0.245 3.925 4.170 -0.000 0.000 0.251 216 I C 1.804 177.859 176.117 -0.102 0.000 1.133 216 I CA 1.175 62.356 61.300 -0.198 0.000 1.413 216 I CB -0.035 37.855 38.000 -0.183 0.000 1.073 216 I HN 0.177 nan 8.210 nan 0.000 0.424 217 L N -0.221 120.983 121.223 -0.032 0.000 2.056 217 L HA -0.225 4.115 4.340 -0.000 0.000 0.207 217 L C 2.209 179.069 176.870 -0.015 0.000 1.078 217 L CA 1.884 56.717 54.840 -0.011 0.000 0.749 217 L CB -0.731 41.334 42.059 0.009 0.000 0.901 217 L HN 0.288 nan 8.230 nan 0.000 0.433 218 D N 0.097 120.486 120.400 -0.018 0.000 2.117 218 D HA -0.194 4.446 4.640 -0.000 0.000 0.197 218 D C 2.125 178.423 176.300 -0.004 0.000 0.987 218 D CA 1.493 55.488 54.000 -0.008 0.000 0.829 218 D CB 0.197 40.995 40.800 -0.004 0.000 0.961 218 D HN 0.101 nan 8.370 nan 0.000 0.460 219 K N -0.637 119.750 120.400 -0.021 0.000 2.116 219 K HA 0.041 4.361 4.320 -0.000 0.000 0.203 219 K C 1.593 178.206 176.600 0.022 0.000 1.052 219 K CA 0.885 57.178 56.287 0.011 0.000 0.952 219 K CB 0.282 32.788 32.500 0.009 0.000 0.729 219 K HN 0.097 nan 8.250 nan 0.000 0.446 220 E N -1.279 118.909 120.200 -0.020 0.000 2.514 220 E HA 0.097 4.446 4.350 -0.000 0.000 0.215 220 E C 0.813 177.414 176.600 0.002 0.000 0.946 220 E CA 0.563 56.964 56.400 0.002 0.000 1.038 220 E CB 1.466 31.152 29.700 -0.023 0.000 1.069 220 E HN 0.360 nan 8.360 nan 0.000 0.503 221 G N 2.950 111.748 108.800 -0.004 0.000 2.155 221 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.257 221 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.257 221 G C 0.339 175.241 174.900 0.004 0.000 0.983 221 G CA 1.060 46.161 45.100 0.003 0.000 0.676 221 G HN 0.367 nan 8.290 nan 0.000 0.528 222 R N -1.887 118.613 120.500 -0.001 0.000 2.741 222 R HA 0.735 5.075 4.340 -0.000 0.000 0.274 222 R C -0.560 175.741 176.300 0.002 0.000 1.029 222 R CA -1.292 54.810 56.100 0.004 0.000 0.880 222 R CB 0.595 30.896 30.300 0.001 0.000 1.264 222 R HN 0.164 nan 8.270 nan 0.000 0.465 223 L N 0.843 122.074 121.223 0.013 0.000 2.456 223 L HA 0.469 4.808 4.340 -0.000 0.000 0.257 223 L C -1.933 174.898 176.870 -0.065 0.000 1.162 223 L CA -2.215 52.632 54.840 0.012 0.000 0.808 223 L CB 0.548 42.640 42.059 0.055 0.000 1.136 223 L HN 0.476 nan 8.230 nan 0.000 0.466 224 P HA 0.040 nan 4.420 nan 0.000 0.272 224 P C -0.309 176.899 177.300 -0.154 0.000 1.223 224 P CA -0.247 62.749 63.100 -0.173 0.000 0.784 224 P CB 0.588 32.117 31.700 -0.285 0.000 0.923 225 D N 0.155 120.493 120.400 -0.103 0.000 2.178 225 D HA 0.037 4.677 4.640 -0.000 0.000 0.202 225 D C 0.519 176.747 176.300 -0.121 0.000 0.974 225 D CA 1.387 55.333 54.000 -0.090 0.000 0.841 225 D CB 0.219 40.985 40.800 -0.056 0.000 0.953 225 D HN 0.442 nan 8.370 nan 0.000 0.478 226 A N -0.033 122.704 122.820 -0.138 0.000 2.566 226 A HA 0.485 4.805 4.320 -0.000 0.000 0.297 226 A C -0.953 176.537 177.584 -0.156 0.000 1.059 226 A CA -0.767 51.179 52.037 -0.151 0.000 0.691 226 A CB 1.530 20.477 19.000 -0.089 0.000 1.282 226 A HN -0.048 nan 8.150 nan 0.000 0.401 227 V N -0.195 119.613 119.914 -0.176 0.000 2.513 227 V HA 0.917 5.037 4.120 -0.000 0.000 0.299 227 V C -0.708 175.438 176.094 0.087 0.000 1.035 227 V CA -0.657 61.606 62.300 -0.061 0.000 0.889 227 V CB 0.890 32.668 31.823 -0.076 0.000 0.988 227 V HN 0.643 nan 8.190 nan 0.000 0.440 228 I N 4.057 124.700 120.570 0.122 0.000 2.498 228 I HA 0.935 5.104 4.170 -0.000 0.000 0.290 228 I C 0.188 176.383 176.117 0.130 0.000 1.032 228 I CA -0.468 60.920 61.300 0.147 0.000 1.073 228 I CB 1.970 40.047 38.000 0.128 0.000 1.251 228 I HN 1.099 nan 8.210 nan 0.000 0.426 229 A N 3.708 126.592 122.820 0.108 0.000 2.547 229 A HA 0.686 5.006 4.320 -0.000 0.000 0.297 229 A C -0.463 177.103 177.584 -0.030 0.000 1.056 229 A CA -0.780 51.254 52.037 -0.004 0.000 0.688 229 A CB 0.923 19.842 19.000 -0.134 0.000 1.282 229 A HN 0.978 nan 8.150 nan 0.000 0.400 230 C N 0.662 119.937 119.300 -0.043 0.000 2.657 230 C HA 0.743 5.203 4.460 -0.000 0.000 0.404 230 C C 0.173 175.087 174.990 -0.126 0.000 1.291 230 C CA -0.488 58.499 59.018 -0.050 0.000 2.218 230 C CB -0.186 27.538 27.740 -0.026 0.000 2.687 230 C HN 0.733 nan 8.230 nan 0.000 0.634 231 V N 4.173 124.013 119.914 -0.123 0.000 2.357 231 V HA 0.529 4.649 4.120 -0.000 0.000 0.281 231 V C 0.938 176.955 176.094 -0.127 0.000 1.015 231 V CA 0.685 62.880 62.300 -0.175 0.000 0.827 231 V CB 0.667 32.371 31.823 -0.199 0.000 1.018 231 V HN 1.266 nan 8.190 nan 0.000 0.432 232 G N 3.272 112.005 108.800 -0.113 0.000 2.524 232 G HA2 0.246 4.205 3.960 -0.000 0.000 0.210 232 G HA3 0.246 4.205 3.960 -0.000 0.000 0.210 232 G C 1.122 176.016 174.900 -0.010 0.000 1.187 232 G CA 0.960 46.023 45.100 -0.063 0.000 0.825 232 G HN 0.839 nan 8.290 nan 0.000 0.558 233 G N -1.802 106.950 108.800 -0.079 0.000 2.958 233 G HA2 0.425 4.385 3.960 -0.000 0.000 0.225 233 G HA3 0.425 4.385 3.960 -0.000 0.000 0.225 233 G C 0.862 175.737 174.900 -0.042 0.000 1.036 233 G CA 0.766 45.837 45.100 -0.049 0.000 0.880 233 G HN 1.559 nan 8.290 nan 0.000 0.557 234 G N 0.415 109.161 108.800 -0.090 0.000 2.183 234 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.168 234 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.168 234 G C 1.448 176.398 174.900 0.084 0.000 1.008 234 G CA 1.001 46.068 45.100 -0.055 0.000 0.677 234 G HN 1.176 nan 8.290 nan 0.000 0.498 235 S N 1.315 117.016 115.700 0.003 0.000 2.345 235 S HA -0.122 4.348 4.470 -0.000 0.000 0.219 235 S C 2.095 176.680 174.600 -0.026 0.000 1.031 235 S CA 1.931 60.155 58.200 0.039 0.000 0.984 235 S CB -0.605 62.657 63.200 0.105 0.000 0.874 235 S HN 1.107 nan 8.310 nan 0.000 0.451 236 N N 2.932 121.492 118.700 -0.234 0.000 2.120 236 N HA -0.002 4.738 4.740 -0.000 0.000 0.188 236 N C 1.810 177.138 175.510 -0.304 0.000 1.024 236 N CA 1.444 54.219 53.050 -0.459 0.000 0.852 236 N CB -0.730 37.157 38.487 -0.999 0.000 1.003 236 N HN 0.513 nan 8.380 nan 0.000 0.424 237 A N 0.532 123.145 122.820 -0.345 0.000 1.858 237 A HA -0.039 4.280 4.320 -0.000 0.000 0.216 237 A C 2.268 179.415 177.584 -0.728 0.000 1.190 237 A CA 1.345 52.998 52.037 -0.639 0.000 0.617 237 A CB -0.910 17.700 19.000 -0.649 0.000 0.827 237 A HN 0.365 nan 8.150 nan 0.000 0.443 238 I N 0.278 120.705 120.570 -0.238 0.000 2.394 238 I HA -0.087 4.082 4.170 -0.000 0.000 0.251 238 I C 2.325 178.431 176.117 -0.017 0.000 1.136 238 I CA 1.172 62.396 61.300 -0.126 0.000 1.425 238 I CB -0.680 37.242 38.000 -0.129 0.000 1.079 238 I HN 0.251 nan 8.210 nan 0.000 0.425 239 G N -0.000 108.789 108.800 -0.018 0.000 2.440 239 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 239 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 239 G C 1.623 176.569 174.900 0.077 0.000 1.154 239 G CA 1.154 46.285 45.100 0.050 0.000 0.767 239 G HN 0.367 nan 8.290 nan 0.000 0.552 240 M N -0.030 119.596 119.600 0.042 0.000 2.099 240 M HA 0.177 4.657 4.480 -0.000 0.000 0.262 240 M C 2.049 178.615 176.300 0.444 0.000 1.067 240 M CA 1.061 56.477 55.300 0.194 0.000 1.124 240 M CB -0.551 32.129 32.600 0.133 0.000 1.353 240 M HN 0.125 nan 8.290 nan 0.000 0.410 241 F N 0.376 120.439 119.950 0.188 0.000 2.186 241 F HA 0.093 4.619 4.527 -0.000 0.000 0.299 241 F C 2.545 178.451 175.800 0.178 0.000 1.090 241 F CA 0.731 58.854 58.000 0.205 0.000 1.307 241 F CB -2.030 37.046 39.000 0.126 0.000 1.019 241 F HN 0.267 nan 8.300 nan 0.000 0.489 242 A N 0.155 123.153 122.820 0.298 0.000 1.884 242 A HA -0.304 4.016 4.320 -0.000 0.000 0.219 242 A C 1.951 179.590 177.584 0.092 0.000 1.197 242 A CA 2.394 54.533 52.037 0.171 0.000 0.637 242 A CB -1.219 17.853 19.000 0.120 0.000 0.827 242 A HN 0.325 nan 8.150 nan 0.000 0.450 243 D N -2.385 118.001 120.400 -0.024 0.000 2.348 243 D HA 0.010 4.650 4.640 -0.000 0.000 0.216 243 D C 0.946 177.086 176.300 -0.265 0.000 0.970 243 D CA 0.586 54.472 54.000 -0.190 0.000 0.889 243 D CB -0.125 40.469 40.800 -0.344 0.000 0.912 243 D HN 0.413 nan 8.370 nan 0.000 0.524 244 F N -0.456 119.538 119.950 0.074 0.000 2.721 244 F HA 0.312 4.839 4.527 -0.000 0.000 0.301 244 F C 1.756 177.563 175.800 0.012 0.000 1.096 244 F CA -0.203 57.818 58.000 0.036 0.000 1.308 244 F CB -0.077 38.940 39.000 0.027 0.000 1.086 244 F HN -0.022 nan 8.300 nan 0.000 0.587 245 I N 0.355 121.029 120.570 0.174 0.000 2.208 245 I HA -0.348 3.822 4.170 -0.000 0.000 0.245 245 I C 1.696 177.864 176.117 0.085 0.000 1.097 245 I CA 1.338 62.703 61.300 0.109 0.000 1.363 245 I CB -0.292 37.779 38.000 0.118 0.000 1.051 245 I HN 0.097 nan 8.210 nan 0.000 0.413 246 N N 0.346 119.096 118.700 0.083 0.000 2.515 246 N HA -0.047 4.692 4.740 -0.000 0.000 0.185 246 N C -0.173 175.376 175.510 0.066 0.000 1.109 246 N CA 0.670 53.759 53.050 0.066 0.000 0.903 246 N CB -0.212 38.308 38.487 0.056 0.000 0.969 246 N HN 0.280 nan 8.380 nan 0.000 0.450 247 D N 0.447 120.904 120.400 0.096 0.000 2.483 247 D HA 0.039 4.679 4.640 -0.000 0.000 0.220 247 D C 1.187 177.523 176.300 0.060 0.000 1.173 247 D CA 0.090 54.151 54.000 0.101 0.000 0.964 247 D CB 0.586 41.503 40.800 0.196 0.000 1.046 247 D HN 0.246 nan 8.370 nan 0.000 0.517 248 T N -1.987 112.587 114.554 0.033 0.000 2.929 248 T HA -0.194 4.155 4.350 -0.000 0.000 0.271 248 T C 1.910 176.602 174.700 -0.012 0.000 1.085 248 T CA 1.047 63.151 62.100 0.007 0.000 1.125 248 T CB -0.045 68.827 68.868 0.007 0.000 0.874 248 T HN 0.242 nan 8.240 nan 0.000 0.494 249 S N 0.687 116.383 115.700 -0.006 0.000 2.481 249 S HA 0.095 4.565 4.470 -0.000 0.000 0.231 249 S C 0.723 175.292 174.600 -0.051 0.000 0.996 249 S CA -0.252 57.935 58.200 -0.023 0.000 0.942 249 S CB -0.667 62.526 63.200 -0.012 0.000 0.768 249 S HN 0.384 nan 8.310 nan 0.000 0.520 250 V N 2.596 122.474 119.914 -0.059 0.000 2.385 250 V HA 0.591 4.710 4.120 -0.000 0.000 0.269 250 V C 1.058 177.056 176.094 -0.161 0.000 1.043 250 V CA -0.468 61.753 62.300 -0.131 0.000 0.906 250 V CB 0.377 32.100 31.823 -0.166 0.000 0.995 250 V HN 0.437 nan 8.190 nan 0.000 0.467 251 G N 5.361 114.056 108.800 -0.175 0.000 2.406 251 G HA2 0.498 4.458 3.960 -0.000 0.000 0.251 251 G HA3 0.498 4.458 3.960 -0.000 0.000 0.251 251 G C -0.589 174.131 174.900 -0.298 0.000 1.271 251 G CA -0.431 44.551 45.100 -0.197 0.000 0.859 251 G HN 0.646 nan 8.290 nan 0.000 0.540 252 L N 2.677 123.646 121.223 -0.423 0.000 2.319 252 L HA 0.480 4.820 4.340 -0.000 0.000 0.281 252 L C -0.420 176.050 176.870 -0.667 0.000 1.005 252 L CA -0.485 53.867 54.840 -0.814 0.000 0.828 252 L CB 1.582 42.886 42.059 -1.258 0.000 1.227 252 L HN 0.325 nan 8.230 nan 0.000 0.415 253 I N 2.474 122.832 120.570 -0.352 0.000 2.418 253 I HA 0.506 4.675 4.170 -0.000 0.000 0.287 253 I C 0.470 176.588 176.117 0.002 0.000 1.008 253 I CA -0.331 60.844 61.300 -0.208 0.000 1.104 253 I CB 2.033 39.977 38.000 -0.092 0.000 1.264 253 I HN 0.602 nan 8.210 nan 0.000 0.438 254 G N 5.340 113.976 108.800 -0.273 0.000 2.379 254 G HA2 0.619 4.579 3.960 -0.000 0.000 0.327 254 G HA3 0.619 4.579 3.960 -0.000 0.000 0.327 254 G C -0.916 173.980 174.900 -0.006 0.000 1.145 254 G CA -0.399 44.673 45.100 -0.047 0.000 0.905 254 G HN 0.326 nan 8.290 nan 0.000 0.466 255 V N 2.594 122.521 119.914 0.020 0.000 2.350 255 V HA 0.295 4.414 4.120 -0.000 0.000 0.285 255 V C -0.018 176.090 176.094 0.022 0.000 1.014 255 V CA -0.790 61.517 62.300 0.012 0.000 0.831 255 V CB 1.039 32.888 31.823 0.042 0.000 1.000 255 V HN 0.778 nan 8.190 nan 0.000 0.433 256 E N 6.415 126.639 120.200 0.039 0.000 2.313 256 E HA 0.315 4.665 4.350 -0.000 0.000 0.272 256 E C -2.463 174.145 176.600 0.014 0.000 1.038 256 E CA -1.956 54.451 56.400 0.012 0.000 0.863 256 E CB 1.280 31.006 29.700 0.044 0.000 1.060 256 E HN 0.411 nan 8.360 nan 0.000 0.402 257 P HA -0.020 nan 4.420 nan 0.000 0.271 257 P C 0.260 177.615 177.300 0.091 0.000 1.233 257 P CA 0.185 63.254 63.100 -0.052 0.000 0.764 257 P CB 0.832 32.414 31.700 -0.195 0.000 0.825 258 G N 2.619 111.506 108.800 0.145 0.000 2.777 258 G HA2 0.245 4.205 3.960 -0.000 0.000 0.211 258 G HA3 0.245 4.205 3.960 -0.000 0.000 0.211 258 G C 0.957 175.956 174.900 0.164 0.000 1.149 258 G CA 0.576 45.744 45.100 0.113 0.000 0.785 258 G HN 0.809 nan 8.290 nan 0.000 0.536 259 G N 0.593 109.490 108.800 0.162 0.000 2.591 259 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.298 259 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.298 259 G C 0.692 175.720 174.900 0.213 0.000 1.195 259 G CA 0.661 45.867 45.100 0.177 0.000 0.989 259 G HN 0.555 nan 8.290 nan 0.000 0.551 260 H N 1.896 121.156 119.070 0.316 0.000 2.547 260 H HA 0.426 4.982 4.556 -0.000 0.000 0.266 260 H C 1.281 176.664 175.328 0.092 0.000 0.988 260 H CA 0.700 56.835 56.048 0.145 0.000 1.147 260 H CB 0.102 29.879 29.762 0.026 0.000 1.365 260 H HN 1.511 nan 8.280 nan 0.000 0.589 261 G N 0.131 109.049 108.800 0.196 0.000 2.801 261 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.648 261 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.648 261 G C 0.164 175.098 174.900 0.058 0.000 1.415 261 G CA -0.728 44.429 45.100 0.095 0.000 0.887 261 G HN 0.008 nan 8.290 nan 0.000 0.627 262 I N 1.603 122.119 120.570 -0.089 0.000 2.264 262 I HA -0.139 4.031 4.170 -0.000 0.000 0.248 262 I C 2.817 178.869 176.117 -0.108 0.000 1.111 262 I CA 2.258 63.385 61.300 -0.289 0.000 1.382 262 I CB -0.739 36.859 38.000 -0.669 0.000 1.060 262 I HN 0.857 nan 8.210 nan 0.000 0.418 263 E N 1.193 121.353 120.200 -0.068 0.000 2.338 263 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 263 E C 1.700 178.317 176.600 0.028 0.000 1.007 263 E CA 1.635 58.022 56.400 -0.022 0.000 0.849 263 E CB -0.939 28.748 29.700 -0.021 0.000 0.774 263 E HN 0.601 nan 8.360 nan 0.000 0.506 264 T N -3.322 111.271 114.554 0.065 0.000 3.043 264 T HA 0.264 4.614 4.350 -0.000 0.000 0.263 264 T C 1.710 176.468 174.700 0.098 0.000 1.094 264 T CA 1.079 63.226 62.100 0.078 0.000 1.127 264 T CB -0.196 68.734 68.868 0.104 0.000 0.905 264 T HN 0.377 nan 8.240 nan 0.000 0.490 265 G N 1.431 110.334 108.800 0.172 0.000 2.205 265 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.261 265 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.261 265 G C -0.041 174.879 174.900 0.033 0.000 0.980 265 G CA 0.178 45.365 45.100 0.145 0.000 0.632 265 G HN 0.647 nan 8.290 nan 0.000 0.533 266 E N 1.042 121.317 120.200 0.125 0.000 2.026 266 E HA 0.518 4.868 4.350 -0.000 0.000 0.253 266 E C 0.247 177.001 176.600 0.257 0.000 1.056 266 E CA -0.099 56.375 56.400 0.124 0.000 0.927 266 E CB 0.128 29.901 29.700 0.121 0.000 1.172 266 E HN 0.888 nan 8.360 nan 0.000 0.445 267 H N -1.632 117.520 119.070 0.136 0.000 2.918 267 H HA 0.623 5.179 4.556 -0.000 0.000 0.303 267 H C -0.181 175.159 175.328 0.019 0.000 1.380 267 H CA -1.297 54.796 56.048 0.074 0.000 1.134 267 H CB 1.039 30.826 29.762 0.042 0.000 1.842 267 H HN 0.172 nan 8.280 nan 0.000 0.533 268 G N -0.833 108.074 108.800 0.179 0.000 4.951 268 G HA2 0.549 4.509 3.960 -0.000 0.000 0.282 268 G HA3 0.549 4.509 3.960 -0.000 0.000 0.282 268 G C -0.604 174.404 174.900 0.180 0.000 1.301 268 G CA -0.057 45.089 45.100 0.077 0.000 0.975 268 G HN 0.869 nan 8.290 nan 0.000 0.589 269 A N 1.743 124.831 122.820 0.446 0.000 3.218 269 A HA 0.666 4.986 4.320 -0.000 0.000 0.321 269 A C -1.189 176.515 177.584 0.199 0.000 1.012 269 A CA -1.190 50.995 52.037 0.247 0.000 0.948 269 A CB 1.034 20.155 19.000 0.203 0.000 1.050 269 A HN 0.195 nan 8.150 nan 0.000 0.492 270 P HA -0.129 nan 4.420 nan 0.000 0.222 270 P C 1.587 178.862 177.300 -0.042 0.000 1.153 270 P CA 0.438 63.559 63.100 0.035 0.000 0.798 270 P CB 0.294 31.973 31.700 -0.035 0.000 0.796 271 L N -0.575 120.583 121.223 -0.109 0.000 2.046 271 L HA -0.115 4.224 4.340 -0.000 0.000 0.208 271 L C 2.121 178.870 176.870 -0.201 0.000 1.077 271 L CA 1.756 56.470 54.840 -0.211 0.000 0.747 271 L CB -0.201 41.644 42.059 -0.356 0.000 0.896 271 L HN -0.143 nan 8.230 nan 0.000 0.432 272 K N -1.724 118.539 120.400 -0.228 0.000 2.354 272 K HA 0.127 4.446 4.320 -0.000 0.000 0.194 272 K C 0.824 177.044 176.600 -0.634 0.000 1.045 272 K CA 0.592 56.624 56.287 -0.425 0.000 1.026 272 K CB 0.263 32.455 32.500 -0.513 0.000 0.866 272 K HN 0.448 nan 8.250 nan 0.000 0.530 273 H N -1.074 117.984 119.070 -0.020 0.000 3.052 273 H HA 0.307 4.863 4.556 -0.000 0.000 0.257 273 H C 0.750 176.116 175.328 0.063 0.000 1.193 273 H CA 0.017 56.063 56.048 -0.004 0.000 1.072 273 H CB 1.034 30.728 29.762 -0.114 0.000 1.685 273 H HN 0.085 nan 8.280 nan 0.000 0.630 274 G N 0.447 109.305 108.800 0.097 0.000 3.008 274 G HA2 0.556 4.515 3.960 -0.000 0.000 0.181 274 G HA3 0.556 4.515 3.960 -0.000 0.000 0.181 274 G C -0.691 174.234 174.900 0.041 0.000 1.309 274 G CA -0.729 44.414 45.100 0.071 0.000 1.009 274 G HN 0.159 nan 8.290 nan 0.000 0.584 275 R N -1.252 119.268 120.500 0.033 0.000 2.535 275 R HA 0.420 4.760 4.340 -0.000 0.000 0.274 275 R C -1.193 175.141 176.300 0.057 0.000 1.090 275 R CA -0.638 55.488 56.100 0.044 0.000 0.930 275 R CB 2.112 32.433 30.300 0.034 0.000 1.223 275 R HN 0.563 nan 8.270 nan 0.000 0.441 276 V N 4.052 124.027 119.914 0.102 0.000 2.644 276 V HA 0.467 4.587 4.120 -0.000 0.000 0.305 276 V C 0.129 176.271 176.094 0.079 0.000 1.053 276 V CA 1.840 64.229 62.300 0.147 0.000 1.186 276 V CB 0.506 32.469 31.823 0.232 0.000 0.895 276 V HN 0.917 nan 8.190 nan 0.000 0.490 277 G N 5.665 114.508 108.800 0.071 0.000 2.721 277 G HA2 0.646 4.606 3.960 -0.000 0.000 0.296 277 G HA3 0.646 4.606 3.960 -0.000 0.000 0.296 277 G C -1.504 173.393 174.900 -0.005 0.000 1.383 277 G CA -0.891 44.222 45.100 0.022 0.000 0.788 277 G HN 0.756 nan 8.290 nan 0.000 0.500 278 I N 0.779 121.321 120.570 -0.045 0.000 2.410 278 I HA 0.580 4.750 4.170 -0.000 0.000 0.286 278 I C -1.113 175.035 176.117 0.052 0.000 1.009 278 I CA -0.675 60.546 61.300 -0.132 0.000 1.111 278 I CB 1.786 39.551 38.000 -0.392 0.000 1.262 278 I HN 0.645 nan 8.210 nan 0.000 0.443 279 Y N 5.771 126.036 120.300 -0.058 0.000 2.687 279 Y HA 0.398 4.947 4.550 -0.000 0.000 0.338 279 Y C 0.046 175.980 175.900 0.057 0.000 1.189 279 Y CA -0.965 57.135 58.100 -0.001 0.000 1.097 279 Y CB 0.867 39.312 38.460 -0.025 0.000 1.342 279 Y HN 0.665 nan 8.280 nan 0.000 0.461 280 F N 1.379 120.708 119.950 -1.035 0.000 3.091 280 F HA 0.070 4.597 4.527 -0.000 0.000 0.288 280 F C 1.686 177.374 175.800 -0.187 0.000 0.907 280 F CA 1.650 59.218 58.000 -0.719 0.000 1.028 280 F CB -2.065 36.476 39.000 -0.766 0.000 1.022 280 F HN 2.377 nan 8.300 nan 0.000 0.665 281 G N -1.179 107.597 108.800 -0.039 0.000 2.159 281 G HA2 0.084 4.044 3.960 -0.000 0.000 0.256 281 G HA3 0.084 4.044 3.960 -0.000 0.000 0.256 281 G C 0.079 175.109 174.900 0.216 0.000 0.977 281 G CA 0.906 46.078 45.100 0.121 0.000 0.652 281 G HN 2.839 nan 8.290 nan 0.000 0.531 282 M N -1.994 117.709 119.600 0.172 0.000 2.531 282 M HA 0.737 5.217 4.480 -0.000 0.000 0.286 282 M C -0.692 175.677 176.300 0.114 0.000 1.232 282 M CA -1.180 54.251 55.300 0.217 0.000 0.877 282 M CB 1.927 34.622 32.600 0.158 0.000 1.726 282 M HN -0.024 nan 8.290 nan 0.000 0.463 283 K N 1.909 122.406 120.400 0.161 0.000 2.267 283 K HA 0.783 5.103 4.320 -0.000 0.000 0.282 283 K C -1.493 175.291 176.600 0.306 0.000 1.078 283 K CA -0.058 56.298 56.287 0.114 0.000 0.903 283 K CB 0.806 33.405 32.500 0.165 0.000 1.111 283 K HN 0.860 nan 8.250 nan 0.000 0.475 284 A N 5.063 128.037 122.820 0.256 0.000 2.610 284 A HA 0.522 4.842 4.320 -0.000 0.000 0.291 284 A C -2.915 174.759 177.584 0.151 0.000 1.086 284 A CA -1.523 50.663 52.037 0.249 0.000 0.677 284 A CB 1.277 20.361 19.000 0.141 0.000 1.278 284 A HN 0.521 nan 8.150 nan 0.000 0.414 285 P HA 0.249 nan 4.420 nan 0.000 0.261 285 P C -0.759 176.535 177.300 -0.010 0.000 1.183 285 P CA 0.781 63.881 63.100 -0.001 0.000 0.761 285 P CB 0.164 31.800 31.700 -0.106 0.000 0.785 286 M N 3.152 122.748 119.600 -0.006 0.000 2.464 286 M HA 0.395 4.875 4.480 -0.000 0.000 0.308 286 M C -0.051 176.218 176.300 -0.053 0.000 1.127 286 M CA -0.771 54.501 55.300 -0.047 0.000 0.913 286 M CB 1.934 34.512 32.600 -0.036 0.000 1.689 286 M HN 0.237 nan 8.290 nan 0.000 0.445 287 M N 3.539 123.081 119.600 -0.097 0.000 2.220 287 M HA 0.211 4.691 4.480 -0.000 0.000 0.343 287 M C -0.219 176.014 176.300 -0.111 0.000 1.470 287 M CA 0.338 55.586 55.300 -0.088 0.000 1.161 287 M CB 0.109 32.625 32.600 -0.139 0.000 1.737 287 M HN 0.487 nan 8.290 nan 0.000 0.464 288 Q N 1.497 121.255 119.800 -0.070 0.000 2.416 288 Q HA 0.612 4.952 4.340 -0.000 0.000 0.281 288 Q C -0.573 175.399 176.000 -0.046 0.000 1.067 288 Q CA -1.212 54.546 55.803 -0.075 0.000 0.809 288 Q CB 1.280 29.978 28.738 -0.067 0.000 1.418 288 Q HN 0.637 nan 8.270 nan 0.000 0.411 289 T N -1.717 112.808 114.554 -0.049 0.000 2.748 289 T HA 0.373 4.722 4.350 -0.000 0.000 0.304 289 T C 1.280 175.968 174.700 -0.019 0.000 1.041 289 T CA 0.050 62.131 62.100 -0.031 0.000 1.033 289 T CB 0.798 69.646 68.868 -0.033 0.000 0.995 289 T HN 0.776 nan 8.240 nan 0.000 0.536 290 A N 0.529 123.342 122.820 -0.011 0.000 1.978 290 A HA -0.078 4.241 4.320 -0.000 0.000 0.220 290 A C 1.939 179.518 177.584 -0.007 0.000 1.170 290 A CA 1.711 53.745 52.037 -0.005 0.000 0.636 290 A CB -1.010 17.989 19.000 -0.001 0.000 0.810 290 A HN 0.874 nan 8.150 nan 0.000 0.448 291 D N -1.414 118.978 120.400 -0.012 0.000 2.348 291 D HA 0.213 4.853 4.640 -0.000 0.000 0.216 291 D C 1.405 177.695 176.300 -0.017 0.000 0.970 291 D CA 1.270 55.263 54.000 -0.013 0.000 0.889 291 D CB -0.085 40.707 40.800 -0.014 0.000 0.912 291 D HN 0.637 nan 8.370 nan 0.000 0.524 292 G N 0.307 109.093 108.800 -0.023 0.000 2.131 292 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.223 292 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.223 292 G C 0.075 174.947 174.900 -0.046 0.000 0.990 292 G CA -0.330 44.753 45.100 -0.029 0.000 0.671 292 G HN 0.181 nan 8.290 nan 0.000 0.521 293 Q N 0.221 119.989 119.800 -0.054 0.000 2.293 293 Q HA 0.434 4.774 4.340 -0.000 0.000 0.251 293 Q C 0.889 176.819 176.000 -0.117 0.000 0.930 293 Q CA -0.507 55.250 55.803 -0.077 0.000 0.893 293 Q CB 1.275 29.976 28.738 -0.062 0.000 1.215 293 Q HN 0.344 nan 8.270 nan 0.000 0.425 294 I N 2.386 122.846 120.570 -0.183 0.000 2.533 294 I HA 0.012 4.182 4.170 -0.000 0.000 0.284 294 I C 1.014 177.006 176.117 -0.209 0.000 1.109 294 I CA 0.179 61.317 61.300 -0.270 0.000 1.412 294 I CB -0.203 37.477 38.000 -0.532 0.000 1.396 294 I HN 0.355 nan 8.210 nan 0.000 0.543 295 E N 5.715 125.806 120.200 -0.182 0.000 2.366 295 E HA 0.152 4.502 4.350 -0.000 0.000 0.266 295 E C -0.132 176.373 176.600 -0.158 0.000 1.051 295 E CA -0.355 55.958 56.400 -0.144 0.000 0.884 295 E CB 0.965 30.588 29.700 -0.129 0.000 1.006 295 E HN 0.459 nan 8.360 nan 0.000 0.417 296 E N 0.882 121.015 120.200 -0.111 0.000 2.338 296 E HA 0.122 4.472 4.350 -0.000 0.000 0.272 296 E C -0.049 176.497 176.600 -0.091 0.000 1.029 296 E CA -0.263 56.087 56.400 -0.084 0.000 0.872 296 E CB 0.859 30.538 29.700 -0.035 0.000 1.015 296 E HN 0.409 nan 8.360 nan 0.000 0.417 297 S N 2.296 117.947 115.700 -0.082 0.000 2.707 297 S HA 0.427 4.896 4.470 -0.000 0.000 0.276 297 S C -0.840 173.771 174.600 0.019 0.000 1.179 297 S CA -0.729 57.417 58.200 -0.089 0.000 0.992 297 S CB 0.787 63.930 63.200 -0.096 0.000 1.030 297 S HN 0.563 nan 8.310 nan 0.000 0.554 298 Y N -0.184 120.052 120.300 -0.107 0.000 2.470 298 Y HA 0.648 5.198 4.550 -0.000 0.000 0.341 298 Y C -0.759 175.094 175.900 -0.079 0.000 1.021 298 Y CA -0.412 57.638 58.100 -0.084 0.000 1.025 298 Y CB 1.863 40.264 38.460 -0.099 0.000 1.266 298 Y HN 0.950 nan 8.280 nan 0.000 0.448 299 S N 5.851 120.731 115.700 -1.366 0.000 2.537 299 S HA 0.358 4.827 4.470 -0.000 0.000 0.270 299 S C 0.287 174.222 174.600 -1.109 0.000 1.142 299 S CA -0.662 56.823 58.200 -1.192 0.000 0.870 299 S CB 1.188 64.110 63.200 -0.464 0.000 1.112 299 S HN 0.985 nan 8.310 nan 0.000 0.466 300 I N 2.492 122.710 120.570 -0.587 0.000 2.335 300 I HA -0.043 4.126 4.170 -0.000 0.000 0.251 300 I C 0.415 176.475 176.117 -0.096 0.000 1.129 300 I CA 1.152 62.365 61.300 -0.145 0.000 1.402 300 I CB 0.035 38.048 38.000 0.021 0.000 1.069 300 I HN 0.490 nan 8.210 nan 0.000 0.424 301 S N 0.984 116.624 115.700 -0.101 0.000 2.411 301 S HA 0.406 4.876 4.470 -0.000 0.000 0.294 301 S C 1.049 175.590 174.600 -0.098 0.000 1.115 301 S CA 0.042 58.210 58.200 -0.054 0.000 1.071 301 S CB 1.586 64.768 63.200 -0.029 0.000 0.967 301 S HN 0.422 nan 8.310 nan 0.000 0.488 302 A N 3.791 126.582 122.820 -0.049 0.000 1.978 302 A HA -0.031 4.289 4.320 -0.000 0.000 0.220 302 A C 2.057 179.622 177.584 -0.032 0.000 1.170 302 A CA 1.770 53.788 52.037 -0.032 0.000 0.636 302 A CB -0.818 18.183 19.000 0.002 0.000 0.810 302 A HN 0.817 nan 8.150 nan 0.000 0.448 303 G N -1.283 107.498 108.800 -0.032 0.000 2.744 303 G HA2 0.217 4.177 3.960 -0.000 0.000 0.211 303 G HA3 0.217 4.177 3.960 -0.000 0.000 0.211 303 G C 1.125 175.989 174.900 -0.060 0.000 1.143 303 G CA 0.621 45.700 45.100 -0.035 0.000 0.788 303 G HN 0.446 nan 8.290 nan 0.000 0.534 304 L N -0.419 120.752 121.223 -0.087 0.000 2.817 304 L HA 0.243 4.583 4.340 -0.000 0.000 0.248 304 L C 0.350 177.188 176.870 -0.053 0.000 1.133 304 L CA -0.156 54.621 54.840 -0.106 0.000 0.935 304 L CB 0.578 42.490 42.059 -0.246 0.000 1.266 304 L HN -0.052 nan 8.230 nan 0.000 0.535 305 D N 1.297 121.668 120.400 -0.048 0.000 2.551 305 D HA 0.107 4.747 4.640 -0.000 0.000 0.223 305 D C -1.154 175.218 176.300 0.120 0.000 1.144 305 D CA 0.145 54.123 54.000 -0.036 0.000 1.025 305 D CB -0.123 40.625 40.800 -0.086 0.000 1.085 305 D HN -0.076 nan 8.370 nan 0.000 0.506 306 F N 3.343 123.252 119.950 -0.070 0.000 2.588 306 F HA 0.356 4.883 4.527 -0.000 0.000 0.314 306 F C -2.228 173.558 175.800 -0.024 0.000 1.134 306 F CA -2.178 55.803 58.000 -0.030 0.000 0.961 306 F CB 2.253 41.236 39.000 -0.028 0.000 1.239 306 F HN -0.084 nan 8.300 nan 0.000 0.448 307 P HA 0.126 nan 4.420 nan 0.000 0.255 307 P C -0.262 176.748 177.300 -0.484 0.000 1.357 307 P CA 0.607 63.457 63.100 -0.418 0.000 0.839 307 P CB 0.665 32.148 31.700 -0.361 0.000 1.356 308 S N -1.478 113.764 115.700 -0.765 0.000 2.903 308 S HA 0.720 5.190 4.470 -0.000 0.000 0.314 308 S C -1.543 173.038 174.600 -0.030 0.000 1.177 308 S CA -0.630 57.357 58.200 -0.355 0.000 0.859 308 S CB 1.576 64.621 63.200 -0.257 0.000 1.265 308 S HN -0.113 nan 8.310 nan 0.000 0.584 309 V N 0.181 120.144 119.914 0.081 0.000 3.167 309 V HA 0.686 4.806 4.120 -0.000 0.000 0.293 309 V C 0.075 176.213 176.094 0.074 0.000 1.379 309 V CA 0.056 62.407 62.300 0.085 0.000 1.019 309 V CB 1.462 33.246 31.823 -0.065 0.000 1.115 309 V HN 1.211 nan 8.190 nan 0.000 0.442 310 G N 4.132 112.980 108.800 0.080 0.000 2.491 310 G HA2 0.417 4.377 3.960 -0.000 0.000 0.242 310 G HA3 0.417 4.377 3.960 -0.000 0.000 0.242 310 G C -1.425 173.480 174.900 0.007 0.000 1.266 310 G CA -0.296 44.849 45.100 0.075 0.000 0.844 310 G HN 0.662 nan 8.290 nan 0.000 0.571 311 P HA -0.148 nan 4.420 nan 0.000 0.220 311 P C 1.364 178.593 177.300 -0.119 0.000 1.148 311 P CA 1.018 64.160 63.100 0.069 0.000 0.803 311 P CB 0.301 32.208 31.700 0.344 0.000 0.782 312 Q N -1.129 118.336 119.800 -0.558 0.000 2.172 312 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 312 Q C 2.248 178.064 176.000 -0.307 0.000 0.964 312 Q CA 1.007 56.335 55.803 -0.791 0.000 0.855 312 Q CB -0.222 27.779 28.738 -1.227 0.000 0.918 312 Q HN 0.367 nan 8.270 nan 0.000 0.444 313 H N -0.507 118.466 119.070 -0.160 0.000 2.326 313 H HA -0.043 4.513 4.556 -0.000 0.000 0.301 313 H C 2.025 177.164 175.328 -0.316 0.000 1.081 313 H CA 1.328 57.301 56.048 -0.125 0.000 1.334 313 H CB -0.224 29.417 29.762 -0.203 0.000 1.385 313 H HN 0.414 nan 8.280 nan 0.000 0.504 314 A N 1.218 123.836 122.820 -0.337 0.000 1.917 314 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 314 A C 2.332 179.661 177.584 -0.426 0.000 1.182 314 A CA 1.920 53.545 52.037 -0.687 0.000 0.633 314 A CB -1.131 17.025 19.000 -1.406 0.000 0.819 314 A HN 0.473 nan 8.150 nan 0.000 0.448 315 Y N 0.367 120.554 120.300 -0.188 0.000 2.089 315 Y HA -0.156 4.393 4.550 -0.000 0.000 0.282 315 Y C 2.021 178.004 175.900 0.138 0.000 1.139 315 Y CA 1.887 60.109 58.100 0.204 0.000 1.123 315 Y CB -0.588 38.075 38.460 0.338 0.000 0.980 315 Y HN 0.203 nan 8.280 nan 0.000 0.493 316 L N 0.395 121.597 121.223 -0.035 0.000 2.127 316 L HA -0.250 4.089 4.340 -0.000 0.000 0.211 316 L C 2.259 179.128 176.870 -0.003 0.000 1.089 316 L CA 1.758 56.554 54.840 -0.073 0.000 0.757 316 L CB -0.692 41.434 42.059 0.111 0.000 0.899 316 L HN 0.346 nan 8.230 nan 0.000 0.434 317 N N -0.190 118.561 118.700 0.085 0.000 2.106 317 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 317 N C 2.065 177.582 175.510 0.011 0.000 1.029 317 N CA 1.612 54.731 53.050 0.115 0.000 0.848 317 N CB -0.068 38.434 38.487 0.024 0.000 1.007 317 N HN 0.296 nan 8.380 nan 0.000 0.423 318 S N 0.634 116.329 115.700 -0.009 0.000 2.383 318 S HA -0.194 4.276 4.470 -0.000 0.000 0.229 318 S C 1.994 176.586 174.600 -0.013 0.000 1.030 318 S CA 1.402 59.631 58.200 0.048 0.000 1.002 318 S CB -1.081 62.250 63.200 0.219 0.000 0.829 318 S HN 0.602 nan 8.310 nan 0.000 0.467 319 I N -1.923 118.569 120.570 -0.128 0.000 3.684 319 I HA 0.491 4.661 4.170 -0.000 0.000 0.304 319 I C 1.496 177.566 176.117 -0.079 0.000 1.278 319 I CA 0.227 61.449 61.300 -0.129 0.000 1.272 319 I CB -0.909 36.936 38.000 -0.258 0.000 1.029 319 I HN 0.389 nan 8.210 nan 0.000 0.458 320 G N 2.335 111.102 108.800 -0.055 0.000 2.179 320 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.257 320 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.257 320 G C 0.963 175.832 174.900 -0.052 0.000 1.010 320 G CA 0.731 45.811 45.100 -0.034 0.000 0.736 320 G HN 0.519 nan 8.290 nan 0.000 0.513 321 R N 0.467 120.925 120.500 -0.070 0.000 2.075 321 R HA 0.461 4.800 4.340 -0.000 0.000 0.232 321 R C 1.467 177.696 176.300 -0.118 0.000 1.126 321 R CA 2.355 58.408 56.100 -0.079 0.000 0.963 321 R CB -0.338 29.920 30.300 -0.070 0.000 0.858 321 R HN 1.187 nan 8.270 nan 0.000 0.435 322 A N -0.060 122.705 122.820 -0.092 0.000 2.380 322 A HA 0.559 4.878 4.320 -0.000 0.000 0.315 322 A C -1.495 175.985 177.584 -0.174 0.000 1.101 322 A CA -0.857 51.050 52.037 -0.217 0.000 0.771 322 A CB 1.167 20.040 19.000 -0.212 0.000 1.287 322 A HN 0.300 nan 8.150 nan 0.000 0.436 323 D N 0.380 120.557 120.400 -0.372 0.000 2.362 323 D HA 0.515 5.155 4.640 -0.000 0.000 0.247 323 D C -1.558 174.444 176.300 -0.497 0.000 1.050 323 D CA 0.374 54.224 54.000 -0.249 0.000 0.839 323 D CB 1.582 42.288 40.800 -0.157 0.000 1.283 323 D HN 0.431 nan 8.370 nan 0.000 0.477 324 Y N 0.071 120.336 120.300 -0.057 0.000 2.409 324 Y HA 0.429 4.979 4.550 -0.000 0.000 0.343 324 Y C 0.518 176.353 175.900 -0.107 0.000 0.973 324 Y CA -0.860 57.197 58.100 -0.071 0.000 1.064 324 Y CB 1.923 40.347 38.460 -0.059 0.000 1.207 324 Y HN 0.159 nan 8.280 nan 0.000 0.452 325 V N -1.053 118.842 119.914 -0.033 0.000 3.156 325 V HA 0.949 5.069 4.120 -0.000 0.000 0.311 325 V C -0.600 175.487 176.094 -0.012 0.000 1.208 325 V CA -1.079 61.172 62.300 -0.083 0.000 1.063 325 V CB 1.715 33.342 31.823 -0.328 0.000 1.098 325 V HN 0.743 nan 8.190 nan 0.000 0.452 326 S N 0.618 116.336 115.700 0.029 0.000 2.570 326 S HA 0.868 5.338 4.470 -0.000 0.000 0.286 326 S C -1.177 173.482 174.600 0.099 0.000 1.099 326 S CA -0.710 57.536 58.200 0.075 0.000 0.913 326 S CB 1.914 65.169 63.200 0.092 0.000 1.085 326 S HN 0.849 nan 8.310 nan 0.000 0.480 327 I N 2.736 123.400 120.570 0.157 0.000 2.498 327 I HA 0.396 4.566 4.170 -0.000 0.000 0.290 327 I C 0.805 177.026 176.117 0.172 0.000 1.032 327 I CA -0.172 61.223 61.300 0.158 0.000 1.073 327 I CB 2.052 40.150 38.000 0.163 0.000 1.251 327 I HN 1.072 nan 8.210 nan 0.000 0.426 328 T N 0.868 115.478 114.554 0.094 0.000 2.788 328 T HA 0.187 4.537 4.350 -0.000 0.000 0.287 328 T C 0.932 175.659 174.700 0.045 0.000 1.007 328 T CA -0.397 61.764 62.100 0.102 0.000 1.005 328 T CB 1.101 70.025 68.868 0.093 0.000 1.012 328 T HN 0.454 nan 8.240 nan 0.000 0.530 329 D N 0.718 121.177 120.400 0.099 0.000 2.126 329 D HA -0.127 4.512 4.640 -0.000 0.000 0.190 329 D C 1.731 178.034 176.300 0.005 0.000 1.001 329 D CA 1.632 55.670 54.000 0.063 0.000 0.841 329 D CB -0.424 40.468 40.800 0.153 0.000 0.949 329 D HN 0.635 nan 8.370 nan 0.000 0.446 330 D N 0.325 120.752 120.400 0.044 0.000 2.144 330 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 330 D C 2.001 178.301 176.300 0.000 0.000 0.984 330 D CA 0.667 54.683 54.000 0.028 0.000 0.834 330 D CB -0.244 40.583 40.800 0.045 0.000 0.955 330 D HN 0.407 nan 8.370 nan 0.000 0.465 331 E N 0.594 120.787 120.200 -0.011 0.000 2.051 331 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 331 E C 2.112 178.669 176.600 -0.071 0.000 0.991 331 E CA 1.054 57.439 56.400 -0.024 0.000 0.799 331 E CB -0.057 29.639 29.700 -0.006 0.000 0.748 331 E HN 0.194 nan 8.360 nan 0.000 0.449 332 A N 1.098 123.803 122.820 -0.192 0.000 1.902 332 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 332 A C 2.193 179.734 177.584 -0.072 0.000 1.181 332 A CA 1.034 52.898 52.037 -0.288 0.000 0.623 332 A CB -0.623 17.898 19.000 -0.799 0.000 0.818 332 A HN 0.127 nan 8.150 nan 0.000 0.443 333 L N -0.564 120.630 121.223 -0.048 0.000 2.046 333 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 333 L C 2.789 179.716 176.870 0.096 0.000 1.077 333 L CA 1.716 56.563 54.840 0.013 0.000 0.747 333 L CB -0.420 41.625 42.059 -0.023 0.000 0.896 333 L HN 0.515 nan 8.230 nan 0.000 0.432 334 E N 0.708 120.941 120.200 0.056 0.000 2.077 334 E HA -0.248 4.102 4.350 -0.000 0.000 0.193 334 E C 2.117 178.768 176.600 0.086 0.000 0.989 334 E CA 1.565 58.005 56.400 0.067 0.000 0.800 334 E CB 0.052 29.774 29.700 0.036 0.000 0.746 334 E HN 0.434 nan 8.360 nan 0.000 0.452 335 A N 0.524 123.386 122.820 0.069 0.000 1.933 335 A HA -0.152 4.167 4.320 -0.000 0.000 0.218 335 A C 2.102 179.744 177.584 0.096 0.000 1.175 335 A CA 1.234 53.308 52.037 0.062 0.000 0.628 335 A CB -0.947 18.075 19.000 0.037 0.000 0.814 335 A HN 0.432 nan 8.150 nan 0.000 0.444 336 F N 0.769 120.712 119.950 -0.011 0.000 2.095 336 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 336 F C 2.138 177.940 175.800 0.003 0.000 1.104 336 F CA 2.263 60.261 58.000 -0.004 0.000 1.232 336 F CB -0.141 38.854 39.000 -0.008 0.000 0.987 336 F HN 0.124 nan 8.300 nan 0.000 0.475 337 K N -0.643 119.918 120.400 0.268 0.000 2.057 337 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 337 K C 2.033 178.667 176.600 0.056 0.000 1.050 337 K CA 1.809 58.195 56.287 0.165 0.000 0.935 337 K CB -0.561 32.039 32.500 0.167 0.000 0.715 337 K HN 0.212 nan 8.250 nan 0.000 0.439 338 T N 1.884 116.494 114.554 0.092 0.000 2.684 338 T HA -0.152 4.197 4.350 -0.000 0.000 0.267 338 T C 1.738 176.499 174.700 0.101 0.000 1.036 338 T CA 1.162 63.359 62.100 0.160 0.000 1.148 338 T CB -0.204 68.725 68.868 0.103 0.000 0.863 338 T HN 0.057 nan 8.240 nan 0.000 0.436 339 L N 0.668 121.881 121.223 -0.016 0.000 2.027 339 L HA -0.040 4.300 4.340 -0.000 0.000 0.206 339 L C 2.668 179.462 176.870 -0.127 0.000 1.074 339 L CA 1.512 56.311 54.840 -0.069 0.000 0.745 339 L CB -0.911 41.081 42.059 -0.113 0.000 0.898 339 L HN 0.338 nan 8.230 nan 0.000 0.433 340 C N -0.301 118.863 119.300 -0.227 0.000 2.363 340 C HA -0.249 4.211 4.460 -0.000 0.000 0.274 340 C C 2.806 177.691 174.990 -0.176 0.000 1.183 340 C CA 1.551 60.429 59.018 -0.234 0.000 1.771 340 C CB -1.159 26.424 27.740 -0.262 0.000 2.059 340 C HN 0.493 nan 8.230 nan 0.000 0.455 341 R N -1.530 118.848 120.500 -0.204 0.000 2.254 341 R HA 0.062 4.401 4.340 -0.000 0.000 0.195 341 R C 1.631 177.603 176.300 -0.547 0.000 0.957 341 R CA 0.558 56.441 56.100 -0.363 0.000 1.024 341 R CB -0.057 29.984 30.300 -0.430 0.000 0.952 341 R HN 0.702 nan 8.270 nan 0.000 0.484 342 H N -1.101 117.938 119.070 -0.052 0.000 3.058 342 H HA 0.231 4.786 4.556 -0.000 0.000 0.258 342 H C 0.725 176.021 175.328 -0.053 0.000 1.015 342 H CA 0.238 56.258 56.048 -0.046 0.000 1.210 342 H CB 1.231 30.968 29.762 -0.041 0.000 1.481 342 H HN 0.082 nan 8.280 nan 0.000 0.492 343 E N 0.153 120.361 120.200 0.012 0.000 2.572 343 E HA 0.149 4.499 4.350 -0.000 0.000 0.220 343 E C 1.062 177.633 176.600 -0.048 0.000 0.945 343 E CA 0.409 56.798 56.400 -0.019 0.000 1.070 343 E CB 1.343 31.029 29.700 -0.024 0.000 1.090 343 E HN 0.467 nan 8.360 nan 0.000 0.506 344 G N 2.359 111.116 108.800 -0.072 0.000 2.221 344 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.265 344 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.265 344 G C 0.167 175.016 174.900 -0.085 0.000 1.041 344 G CA 0.523 45.575 45.100 -0.080 0.000 0.807 344 G HN 0.240 nan 8.290 nan 0.000 0.502 345 I N 0.093 120.599 120.570 -0.106 0.000 2.466 345 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 345 I C 0.305 176.308 176.117 -0.189 0.000 1.026 345 I CA -1.125 60.108 61.300 -0.113 0.000 1.078 345 I CB 1.852 39.803 38.000 -0.082 0.000 1.249 345 I HN -0.061 nan 8.210 nan 0.000 0.429 346 I N 8.299 128.752 120.570 -0.195 0.000 2.291 346 I HA 0.294 4.464 4.170 -0.000 0.000 0.290 346 I C -2.177 173.807 176.117 -0.222 0.000 1.050 346 I CA -1.665 59.446 61.300 -0.316 0.000 1.245 346 I CB 0.789 38.656 38.000 -0.221 0.000 1.405 346 I HN 0.249 nan 8.210 nan 0.000 0.478 347 P HA 0.292 nan 4.420 nan 0.000 0.282 347 P C -0.563 176.802 177.300 0.109 0.000 1.259 347 P CA -0.511 62.552 63.100 -0.062 0.000 0.826 347 P CB 1.243 32.914 31.700 -0.049 0.000 1.064 348 A N 2.043 124.943 122.820 0.135 0.000 2.445 348 A HA 0.104 4.424 4.320 -0.000 0.000 0.242 348 A C 1.720 179.452 177.584 0.245 0.000 1.075 348 A CA -0.268 51.880 52.037 0.185 0.000 0.777 348 A CB -0.721 18.354 19.000 0.126 0.000 1.013 348 A HN 0.639 nan 8.150 nan 0.000 0.493 349 L N 0.678 122.043 121.223 0.238 0.000 2.187 349 L HA -0.210 4.129 4.340 -0.000 0.000 0.213 349 L C 2.257 179.299 176.870 0.287 0.000 1.100 349 L CA 1.543 56.513 54.840 0.217 0.000 0.765 349 L CB -0.445 41.667 42.059 0.088 0.000 0.904 349 L HN 0.843 nan 8.230 nan 0.000 0.437 350 E N -0.174 120.146 120.200 0.199 0.000 2.017 350 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 350 E C 2.321 179.032 176.600 0.185 0.000 0.997 350 E CA 1.571 58.058 56.400 0.145 0.000 0.804 350 E CB -0.254 29.480 29.700 0.055 0.000 0.757 350 E HN 0.242 nan 8.360 nan 0.000 0.448 351 S N 0.475 116.260 115.700 0.142 0.000 2.383 351 S HA -0.168 4.302 4.470 -0.000 0.000 0.229 351 S C 2.070 176.752 174.600 0.137 0.000 1.030 351 S CA 1.192 59.459 58.200 0.111 0.000 1.002 351 S CB -0.362 62.889 63.200 0.086 0.000 0.829 351 S HN 0.140 nan 8.310 nan 0.000 0.467 352 S N 0.784 116.587 115.700 0.171 0.000 2.419 352 S HA -0.149 4.320 4.470 -0.000 0.000 0.235 352 S C 1.555 176.204 174.600 0.082 0.000 1.019 352 S CA 1.254 59.533 58.200 0.132 0.000 0.982 352 S CB -0.389 62.919 63.200 0.180 0.000 0.789 352 S HN 0.601 nan 8.310 nan 0.000 0.490 353 H N 1.474 120.586 119.070 0.070 0.000 2.353 353 H HA 0.059 4.615 4.556 -0.000 0.000 0.300 353 H C 2.359 177.731 175.328 0.073 0.000 1.090 353 H CA 1.455 57.540 56.048 0.062 0.000 1.327 353 H CB -0.481 29.303 29.762 0.038 0.000 1.383 353 H HN 0.419 nan 8.280 nan 0.000 0.508 354 A N 0.507 123.437 122.820 0.184 0.000 1.877 354 A HA -0.135 4.184 4.320 -0.000 0.000 0.216 354 A C 2.284 179.941 177.584 0.121 0.000 1.186 354 A CA 1.528 53.645 52.037 0.133 0.000 0.620 354 A CB -0.792 18.260 19.000 0.087 0.000 0.822 354 A HN 0.338 nan 8.150 nan 0.000 0.443 355 L N -0.192 121.085 121.223 0.091 0.000 2.046 355 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 355 L C 2.710 179.610 176.870 0.050 0.000 1.077 355 L CA 2.147 57.022 54.840 0.059 0.000 0.747 355 L CB -0.829 41.254 42.059 0.041 0.000 0.896 355 L HN 0.361 nan 8.230 nan 0.000 0.432 356 A N -1.225 121.628 122.820 0.055 0.000 1.892 356 A HA -0.349 3.971 4.320 -0.000 0.000 0.218 356 A C 2.315 179.932 177.584 0.056 0.000 1.188 356 A CA 2.084 54.144 52.037 0.038 0.000 0.631 356 A CB -1.141 17.867 19.000 0.013 0.000 0.822 356 A HN 0.725 nan 8.150 nan 0.000 0.447 357 H N -0.215 118.869 119.070 0.024 0.000 2.353 357 H HA 0.072 4.628 4.556 -0.000 0.000 0.300 357 H C 2.168 177.503 175.328 0.011 0.000 1.090 357 H CA 1.826 57.887 56.048 0.022 0.000 1.327 357 H CB -0.298 29.485 29.762 0.034 0.000 1.383 357 H HN 0.393 nan 8.280 nan 0.000 0.508 358 A N 0.476 123.280 122.820 -0.027 0.000 1.940 358 A HA -0.125 4.195 4.320 -0.000 0.000 0.219 358 A C 2.481 180.000 177.584 -0.109 0.000 1.176 358 A CA 1.594 53.586 52.037 -0.075 0.000 0.631 358 A CB -0.853 18.149 19.000 0.003 0.000 0.814 358 A HN 0.494 nan 8.150 nan 0.000 0.446 359 L N -1.001 120.176 121.223 -0.076 0.000 2.141 359 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 359 L C 2.590 179.402 176.870 -0.097 0.000 1.094 359 L CA 1.685 56.484 54.840 -0.070 0.000 0.763 359 L CB -0.339 41.696 42.059 -0.040 0.000 0.908 359 L HN 0.449 nan 8.230 nan 0.000 0.437 360 K N 0.353 120.672 120.400 -0.135 0.000 2.057 360 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 360 K C 2.211 178.697 176.600 -0.190 0.000 1.050 360 K CA 1.327 57.524 56.287 -0.150 0.000 0.935 360 K CB -0.027 32.377 32.500 -0.159 0.000 0.715 360 K HN 0.145 nan 8.250 nan 0.000 0.439 361 M N 0.509 119.930 119.600 -0.298 0.000 2.082 361 M HA -0.250 4.230 4.480 -0.000 0.000 0.258 361 M C 2.465 178.693 176.300 -0.121 0.000 1.069 361 M CA 1.998 57.166 55.300 -0.221 0.000 1.102 361 M CB -0.304 32.158 32.600 -0.229 0.000 1.336 361 M HN 0.346 nan 8.290 nan 0.000 0.404 362 M N 0.019 119.556 119.600 -0.105 0.000 2.099 362 M HA -0.216 4.264 4.480 -0.000 0.000 0.262 362 M C 2.123 178.385 176.300 -0.063 0.000 1.067 362 M CA 1.870 57.127 55.300 -0.073 0.000 1.124 362 M CB -0.162 32.399 32.600 -0.066 0.000 1.353 362 M HN 0.093 nan 8.290 nan 0.000 0.410 363 R N 0.072 120.532 120.500 -0.067 0.000 2.092 363 R HA -0.093 4.247 4.340 -0.000 0.000 0.231 363 R C 2.047 178.320 176.300 -0.045 0.000 1.119 363 R CA 1.764 57.833 56.100 -0.053 0.000 0.970 363 R CB -0.315 29.955 30.300 -0.050 0.000 0.864 363 R HN 0.569 nan 8.270 nan 0.000 0.440 364 E N 0.421 120.590 120.200 -0.051 0.000 2.153 364 E HA -0.154 4.195 4.350 -0.000 0.000 0.194 364 E C 0.198 176.779 176.600 -0.033 0.000 0.988 364 E CA 0.931 57.308 56.400 -0.039 0.000 0.811 364 E CB 0.230 29.905 29.700 -0.043 0.000 0.746 364 E HN 0.360 nan 8.360 nan 0.000 0.466 365 Q N -0.366 119.411 119.800 -0.039 0.000 3.484 365 Q HA 0.124 4.464 4.340 -0.000 0.000 0.255 365 Q C -2.200 173.780 176.000 -0.033 0.000 0.909 365 Q CA -1.160 54.624 55.803 -0.032 0.000 0.774 365 Q CB 1.511 30.231 28.738 -0.030 0.000 1.431 365 Q HN 0.067 nan 8.270 nan 0.000 0.423 366 P HA -0.123 nan 4.420 nan 0.000 0.226 366 P C 0.434 177.717 177.300 -0.028 0.000 1.153 366 P CA 1.059 64.139 63.100 -0.033 0.000 0.777 366 P CB 0.579 32.260 31.700 -0.032 0.000 0.794 367 E N -0.552 119.634 120.200 -0.024 0.000 2.474 367 E HA 0.083 4.433 4.350 -0.000 0.000 0.195 367 E C 0.685 177.274 176.600 -0.019 0.000 1.039 367 E CA -0.006 56.382 56.400 -0.020 0.000 0.881 367 E CB -0.238 29.452 29.700 -0.017 0.000 0.970 367 E HN 0.187 nan 8.360 nan 0.000 0.486 368 K N 1.682 122.070 120.400 -0.021 0.000 2.349 368 K HA 0.036 4.356 4.320 -0.000 0.000 0.288 368 K C -0.314 176.274 176.600 -0.020 0.000 1.058 368 K CA -0.082 56.193 56.287 -0.020 0.000 0.953 368 K CB 0.444 32.930 32.500 -0.024 0.000 0.997 368 K HN -0.044 nan 8.250 nan 0.000 0.477 369 E N 4.712 124.902 120.200 -0.016 0.000 2.217 369 E HA -0.026 4.324 4.350 -0.000 0.000 0.279 369 E C -1.058 175.534 176.600 -0.014 0.000 1.068 369 E CA -0.034 56.358 56.400 -0.013 0.000 0.882 369 E CB 0.558 30.253 29.700 -0.009 0.000 1.039 369 E HN 0.585 nan 8.360 nan 0.000 0.418 370 Q N 3.486 123.279 119.800 -0.012 0.000 2.309 370 Q HA 0.390 4.729 4.340 -0.000 0.000 0.273 370 Q C -1.554 174.446 176.000 0.000 0.000 1.040 370 Q CA -1.023 54.772 55.803 -0.013 0.000 0.834 370 Q CB 1.346 30.070 28.738 -0.023 0.000 1.345 370 Q HN 0.369 nan 8.270 nan 0.000 0.414 371 L N 3.672 124.897 121.223 0.003 0.000 2.277 371 L HA 0.515 4.855 4.340 -0.000 0.000 0.284 371 L C -1.749 175.129 176.870 0.014 0.000 1.028 371 L CA -0.372 54.487 54.840 0.032 0.000 0.835 371 L CB 0.943 43.020 42.059 0.029 0.000 1.215 371 L HN 0.714 nan 8.230 nan 0.000 0.425 372 L N 5.505 126.755 121.223 0.045 0.000 2.334 372 L HA 0.701 5.040 4.340 -0.000 0.000 0.276 372 L C -0.793 176.119 176.870 0.069 0.000 1.014 372 L CA -1.104 53.750 54.840 0.024 0.000 0.815 372 L CB 2.118 44.185 42.059 0.014 0.000 1.268 372 L HN 0.220 nan 8.230 nan 0.000 0.428 373 V N 3.070 123.000 119.914 0.027 0.000 2.409 373 V HA 0.368 4.487 4.120 -0.000 0.000 0.291 373 V C -0.055 176.076 176.094 0.062 0.000 1.020 373 V CA -0.656 61.680 62.300 0.061 0.000 0.848 373 V CB 2.172 34.005 31.823 0.017 0.000 0.990 373 V HN 0.418 nan 8.190 nan 0.000 0.430 374 V N 3.958 123.918 119.914 0.077 0.000 2.439 374 V HA 0.333 4.452 4.120 -0.000 0.000 0.282 374 V C 0.305 176.440 176.094 0.068 0.000 1.039 374 V CA -0.616 61.726 62.300 0.070 0.000 0.913 374 V CB 1.752 33.611 31.823 0.060 0.000 0.983 374 V HN 0.892 nan 8.190 nan 0.000 0.460 375 N N 4.089 122.824 118.700 0.057 0.000 2.399 375 N HA 0.143 4.883 4.740 -0.000 0.000 0.259 375 N C -0.628 174.897 175.510 0.025 0.000 1.160 375 N CA -0.213 52.859 53.050 0.037 0.000 0.946 375 N CB 0.608 39.094 38.487 -0.002 0.000 1.156 375 N HN 0.547 nan 8.380 nan 0.000 0.489 376 L N 3.655 124.901 121.223 0.039 0.000 2.375 376 L HA 0.165 4.505 4.340 -0.000 0.000 0.276 376 L C 1.461 178.358 176.870 0.045 0.000 1.162 376 L CA 0.138 55.002 54.840 0.039 0.000 0.991 376 L CB -0.244 41.836 42.059 0.035 0.000 1.315 376 L HN 0.660 nan 8.230 nan 0.000 0.431 377 S N 1.378 117.099 115.700 0.035 0.000 2.399 377 S HA 0.154 4.624 4.470 -0.000 0.000 0.231 377 S C 0.898 175.600 174.600 0.169 0.000 1.022 377 S CA 0.479 58.716 58.200 0.062 0.000 0.983 377 S CB -0.252 62.918 63.200 -0.049 0.000 0.803 377 S HN 0.665 nan 8.310 nan 0.000 0.480 378 G N 0.693 109.561 108.800 0.112 0.000 2.600 378 G HA2 0.564 4.524 3.960 -0.000 0.000 0.293 378 G HA3 0.564 4.524 3.960 -0.000 0.000 0.293 378 G C -1.424 173.512 174.900 0.060 0.000 1.408 378 G CA -1.250 43.905 45.100 0.092 0.000 0.782 378 G HN 0.489 nan 8.290 nan 0.000 0.482 379 R N -1.191 119.334 120.500 0.042 0.000 2.532 379 R HA 0.662 5.002 4.340 -0.000 0.000 0.272 379 R C 0.582 176.913 176.300 0.052 0.000 1.032 379 R CA -0.120 55.995 56.100 0.025 0.000 1.089 379 R CB 1.606 31.907 30.300 0.003 0.000 1.098 379 R HN 0.712 nan 8.270 nan 0.000 0.526 380 G N 0.560 109.398 108.800 0.063 0.000 3.434 380 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.258 380 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.258 380 G C -0.101 174.860 174.900 0.102 0.000 1.128 380 G CA -0.292 44.906 45.100 0.163 0.000 0.792 380 G HN 0.724 nan 8.290 nan 0.000 0.539 381 D N 1.567 121.978 120.400 0.019 0.000 2.172 381 D HA -0.180 4.459 4.640 -0.000 0.000 0.196 381 D C 2.471 178.725 176.300 -0.077 0.000 0.999 381 D CA 1.378 55.351 54.000 -0.046 0.000 0.856 381 D CB 0.114 40.889 40.800 -0.041 0.000 0.934 381 D HN 0.595 nan 8.370 nan 0.000 0.453 382 K N -0.036 120.356 120.400 -0.013 0.000 2.365 382 K HA -0.047 4.273 4.320 -0.000 0.000 0.199 382 K C 0.579 177.182 176.600 0.005 0.000 1.045 382 K CA 1.095 57.388 56.287 0.009 0.000 0.962 382 K CB 0.292 32.816 32.500 0.039 0.000 0.759 382 K HN 0.049 nan 8.250 nan 0.000 0.469 383 D N 0.444 120.838 120.400 -0.010 0.000 2.379 383 D HA 0.057 4.697 4.640 -0.000 0.000 0.208 383 D C 1.555 177.789 176.300 -0.109 0.000 1.065 383 D CA -0.026 53.954 54.000 -0.034 0.000 0.848 383 D CB 0.179 40.963 40.800 -0.026 0.000 0.949 383 D HN 0.065 nan 8.370 nan 0.000 0.509 384 I N 1.026 121.487 120.570 -0.182 0.000 2.113 384 I HA -0.326 3.844 4.170 -0.000 0.000 0.242 384 I C 1.857 177.819 176.117 -0.257 0.000 1.057 384 I CA 1.547 62.671 61.300 -0.294 0.000 1.314 384 I CB -0.360 37.305 38.000 -0.557 0.000 1.022 384 I HN -0.081 nan 8.210 nan 0.000 0.408 385 F N -0.542 119.417 119.950 0.015 0.000 2.187 385 F HA -0.102 4.424 4.527 -0.000 0.000 0.295 385 F C 2.582 178.417 175.800 0.059 0.000 1.091 385 F CA 1.370 59.385 58.000 0.025 0.000 1.308 385 F CB -1.791 37.203 39.000 -0.010 0.000 1.030 385 F HN -0.053 nan 8.300 nan 0.000 0.487 386 T N 0.211 114.872 114.554 0.178 0.000 2.684 386 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 386 T C 2.295 177.007 174.700 0.019 0.000 1.036 386 T CA 1.666 63.820 62.100 0.090 0.000 1.148 386 T CB -0.657 68.237 68.868 0.045 0.000 0.863 386 T HN 0.034 nan 8.240 nan 0.000 0.436 387 V N 1.392 121.259 119.914 -0.079 0.000 2.295 387 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 387 V C 2.391 178.464 176.094 -0.035 0.000 1.049 387 V CA 1.895 64.092 62.300 -0.172 0.000 1.024 387 V CB -0.787 30.760 31.823 -0.461 0.000 0.648 387 V HN 0.639 nan 8.190 nan 0.000 0.447 388 H N 0.569 119.619 119.070 -0.033 0.000 2.289 388 H HA -0.226 4.330 4.556 -0.000 0.000 0.296 388 H C 2.127 177.474 175.328 0.032 0.000 1.091 388 H CA 2.416 58.477 56.048 0.022 0.000 1.274 388 H CB -0.232 29.572 29.762 0.070 0.000 1.364 388 H HN 0.399 nan 8.280 nan 0.000 0.490 389 D N 0.408 120.885 120.400 0.129 0.000 2.149 389 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 389 D C 2.536 178.822 176.300 -0.025 0.000 0.990 389 D CA 1.042 55.081 54.000 0.063 0.000 0.839 389 D CB -0.268 40.611 40.800 0.131 0.000 0.948 389 D HN 0.476 nan 8.370 nan 0.000 0.460 390 I N 0.117 120.674 120.570 -0.022 0.000 2.193 390 I HA -0.191 3.978 4.170 -0.000 0.000 0.240 390 I C 2.310 178.392 176.117 -0.058 0.000 1.084 390 I CA 0.611 61.896 61.300 -0.026 0.000 1.365 390 I CB -0.073 37.919 38.000 -0.015 0.000 1.064 390 I HN -0.016 nan 8.210 nan 0.000 0.410 391 L N 0.916 122.086 121.223 -0.088 0.000 2.083 391 L HA -0.243 4.097 4.340 -0.000 0.000 0.209 391 L C 3.139 179.936 176.870 -0.121 0.000 1.083 391 L CA 1.711 56.498 54.840 -0.088 0.000 0.752 391 L CB -1.159 40.854 42.059 -0.077 0.000 0.899 391 L HN 0.249 nan 8.230 nan 0.000 0.433 392 K N 0.677 120.947 120.400 -0.216 0.000 2.032 392 K HA -0.098 4.221 4.320 -0.000 0.000 0.209 392 K C 2.240 178.782 176.600 -0.097 0.000 1.048 392 K CA 1.553 57.718 56.287 -0.204 0.000 0.927 392 K CB -1.329 30.976 32.500 -0.325 0.000 0.712 392 K HN 0.413 nan 8.250 nan 0.000 0.441 393 A N 1.176 123.952 122.820 -0.074 0.000 2.024 393 A HA -0.077 4.242 4.320 -0.000 0.000 0.220 393 A C 1.750 179.316 177.584 -0.030 0.000 1.164 393 A CA 1.184 53.199 52.037 -0.037 0.000 0.643 393 A CB -0.281 18.707 19.000 -0.021 0.000 0.806 393 A HN 0.652 nan 8.150 nan 0.000 0.451 394 R N 0.000 120.479 120.500 -0.035 0.000 2.786 394 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 394 R CA 0.000 56.085 56.100 -0.025 0.000 0.921 394 R CB 0.000 30.288 30.300 -0.021 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535