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 1fuy_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 GSATLKDLWN 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 0.000 174.697 174.700 -0.005 0.000 1.109 2 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 2 T CB 0.000 68.858 68.868 -0.016 0.000 0.612 3 T N -0.440 114.111 114.554 -0.006 0.000 2.916 3 T HA 0.682 5.032 4.350 -0.000 0.000 0.292 3 T C 1.073 175.780 174.700 0.011 0.000 1.055 3 T CA -1.150 60.960 62.100 0.017 0.000 1.009 3 T CB 1.413 70.294 68.868 0.022 0.000 1.118 3 T HN 0.607 nan 8.240 nan 0.000 0.497 4 L N -0.221 121.024 121.223 0.037 0.000 2.209 4 L HA 0.276 4.616 4.340 -0.000 0.000 0.207 4 L C 0.209 177.095 176.870 0.026 0.000 1.094 4 L CA 0.496 55.351 54.840 0.026 0.000 0.790 4 L CB -0.262 41.815 42.059 0.031 0.000 0.932 4 L HN 0.356 nan 8.230 nan 0.000 0.447 5 L N -0.615 120.644 121.223 0.060 0.000 2.319 5 L HA 0.349 4.689 4.340 -0.000 0.000 0.267 5 L C -0.050 176.740 176.870 -0.133 0.000 1.011 5 L CA -0.554 54.300 54.840 0.023 0.000 0.818 5 L CB 1.112 43.271 42.059 0.168 0.000 1.316 5 L HN -0.089 nan 8.230 nan 0.000 0.432 6 N N 2.416 120.992 118.700 -0.207 0.000 2.442 6 N HA 0.176 4.916 4.740 -0.000 0.000 0.265 6 N C -2.022 173.139 175.510 -0.583 0.000 1.138 6 N CA -1.260 51.608 53.050 -0.303 0.000 0.956 6 N CB 1.313 39.643 38.487 -0.262 0.000 1.067 6 N HN 0.280 nan 8.380 nan 0.000 0.474 7 P HA 0.059 nan 4.420 nan 0.000 0.241 7 P C -0.771 176.152 177.300 -0.629 0.000 1.191 7 P CA 0.802 63.325 63.100 -0.962 0.000 0.771 7 P CB 0.004 31.268 31.700 -0.727 0.000 0.929 8 Y N -1.051 119.001 120.300 -0.413 0.000 2.468 8 Y HA 0.489 5.038 4.550 -0.000 0.000 0.342 8 Y C 0.020 175.627 175.900 -0.488 0.000 1.021 8 Y CA -0.959 56.991 58.100 -0.251 0.000 1.079 8 Y CB 1.270 39.637 38.460 -0.156 0.000 1.226 8 Y HN -0.308 nan 8.280 nan 0.000 0.460 9 F N 2.174 122.130 119.950 0.010 0.000 2.359 9 F HA 0.528 5.055 4.527 -0.000 0.000 0.369 9 F C 0.857 176.463 175.800 -0.323 0.000 1.084 9 F CA -0.342 57.458 58.000 -0.334 0.000 1.096 9 F CB 0.819 39.732 39.000 -0.144 0.000 1.335 9 F HN 0.781 nan 8.300 nan 0.000 0.457 10 G N 2.530 111.123 108.800 -0.345 0.000 2.556 10 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.283 10 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.283 10 G C 1.012 175.911 174.900 -0.002 0.000 1.177 10 G CA 0.506 45.599 45.100 -0.013 0.000 0.978 10 G HN 0.628 nan 8.290 nan 0.000 0.554 11 E N -0.024 120.090 120.200 -0.143 0.000 2.478 11 E HA 0.220 4.570 4.350 -0.000 0.000 0.194 11 E C 0.160 176.698 176.600 -0.104 0.000 1.045 11 E CA -0.155 56.079 56.400 -0.277 0.000 0.868 11 E CB 0.003 29.383 29.700 -0.533 0.000 0.885 11 E HN 0.310 nan 8.360 nan 0.000 0.505 12 F N -0.108 120.072 119.950 0.383 0.000 2.399 12 F HA 0.570 5.097 4.527 -0.000 0.000 0.328 12 F C 1.252 177.251 175.800 0.333 0.000 1.084 12 F CA 0.503 58.712 58.000 0.348 0.000 1.053 12 F CB 1.755 40.913 39.000 0.264 0.000 1.209 12 F HN 0.078 nan 8.300 nan 0.000 0.502 13 G N 0.194 109.203 108.800 0.349 0.000 2.395 13 G HA2 0.462 4.422 3.960 -0.000 0.000 0.201 13 G HA3 0.462 4.422 3.960 -0.000 0.000 0.201 13 G C -0.193 174.555 174.900 -0.254 0.000 1.206 13 G CA -0.049 45.082 45.100 0.052 0.000 1.210 13 G HN 1.895 nan 8.290 nan 0.000 0.557 14 G N -1.424 106.884 108.800 -0.821 0.000 2.685 14 G HA2 0.358 4.318 3.960 -0.000 0.000 0.387 14 G HA3 0.358 4.318 3.960 -0.000 0.000 0.387 14 G C -0.173 174.604 174.900 -0.205 0.000 1.324 14 G CA 0.390 45.046 45.100 -0.739 0.000 0.878 14 G HN 1.580 nan 8.290 nan 0.000 0.527 15 M N 0.449 119.889 119.600 -0.268 0.000 2.488 15 M HA 0.325 4.805 4.480 -0.000 0.000 0.204 15 M C -1.069 175.115 176.300 -0.193 0.000 0.969 15 M CA -0.119 55.118 55.300 -0.104 0.000 0.720 15 M CB 1.178 33.734 32.600 -0.073 0.000 1.427 15 M HN 0.414 nan 8.290 nan 0.000 0.427 16 Y N 1.732 122.081 120.300 0.082 0.000 2.736 16 Y HA 0.393 4.943 4.550 -0.000 0.000 0.339 16 Y C 0.336 176.286 175.900 0.084 0.000 1.301 16 Y CA -0.719 57.427 58.100 0.077 0.000 1.676 16 Y CB 0.017 38.518 38.460 0.069 0.000 1.725 16 Y HN 0.320 nan 8.280 nan 0.000 0.466 17 V N -1.362 118.641 119.914 0.149 0.000 3.074 17 V HA 0.739 4.859 4.120 -0.000 0.000 0.314 17 V C -2.572 173.567 176.094 0.075 0.000 1.117 17 V CA -3.399 58.985 62.300 0.140 0.000 1.014 17 V CB 1.527 33.436 31.823 0.143 0.000 1.057 17 V HN 0.099 nan 8.190 nan 0.000 0.438 18 P HA 0.073 nan 4.420 nan 0.000 0.266 18 P C 0.501 177.788 177.300 -0.021 0.000 1.186 18 P CA 0.318 63.431 63.100 0.021 0.000 0.767 18 P CB 0.461 32.167 31.700 0.009 0.000 0.820 19 Q N 2.684 122.469 119.800 -0.025 0.000 2.173 19 Q HA -0.212 4.128 4.340 -0.000 0.000 0.208 19 Q C 1.630 177.573 176.000 -0.094 0.000 0.989 19 Q CA 1.627 57.401 55.803 -0.049 0.000 0.872 19 Q CB -0.943 27.776 28.738 -0.032 0.000 0.909 19 Q HN 0.546 nan 8.270 nan 0.000 0.420 20 I N -0.781 119.728 120.570 -0.101 0.000 2.335 20 I HA -0.218 3.952 4.170 -0.000 0.000 0.251 20 I C 1.415 177.328 176.117 -0.340 0.000 1.129 20 I CA 1.299 62.505 61.300 -0.157 0.000 1.402 20 I CB 0.067 38.008 38.000 -0.098 0.000 1.069 20 I HN 0.276 nan 8.210 nan 0.000 0.424 21 L N -0.314 120.714 121.223 -0.325 0.000 2.591 21 L HA 0.021 4.361 4.340 -0.000 0.000 0.228 21 L C 2.094 178.743 176.870 -0.369 0.000 1.133 21 L CA -0.176 54.372 54.840 -0.486 0.000 0.880 21 L CB -0.261 41.594 42.059 -0.340 0.000 1.033 21 L HN 0.254 nan 8.230 nan 0.000 0.450 22 M N 0.044 119.506 119.600 -0.231 0.000 2.117 22 M HA -0.117 4.363 4.480 -0.000 0.000 0.262 22 M C -0.176 176.026 176.300 -0.163 0.000 1.065 22 M CA 2.024 57.236 55.300 -0.147 0.000 1.114 22 M CB -2.017 30.527 32.600 -0.093 0.000 1.361 22 M HN 0.028 nan 8.290 nan 0.000 0.408 23 P HA -0.063 nan 4.420 nan 0.000 0.216 23 P C 1.332 178.534 177.300 -0.164 0.000 1.153 23 P CA 1.913 64.917 63.100 -0.160 0.000 0.848 23 P CB -0.170 31.437 31.700 -0.154 0.000 0.787 24 A N -1.006 121.617 122.820 -0.328 0.000 1.933 24 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 24 A C 2.050 179.617 177.584 -0.029 0.000 1.175 24 A CA 1.487 53.385 52.037 -0.232 0.000 0.628 24 A CB -1.562 17.013 19.000 -0.708 0.000 0.814 24 A HN 0.080 nan 8.150 nan 0.000 0.444 25 L N 0.255 121.440 121.223 -0.064 0.000 2.044 25 L HA -0.076 4.264 4.340 -0.000 0.000 0.205 25 L C 2.039 178.900 176.870 -0.015 0.000 1.075 25 L CA 1.594 56.455 54.840 0.036 0.000 0.747 25 L CB -0.967 41.123 42.059 0.052 0.000 0.903 25 L HN 0.348 nan 8.230 nan 0.000 0.435 26 N N -0.797 117.889 118.700 -0.024 0.000 2.244 26 N HA -0.207 4.533 4.740 -0.000 0.000 0.183 26 N C 1.764 177.269 175.510 -0.009 0.000 1.016 26 N CA 0.810 53.852 53.050 -0.012 0.000 0.866 26 N CB -0.076 38.403 38.487 -0.013 0.000 0.980 26 N HN 0.509 nan 8.380 nan 0.000 0.430 27 Q N 0.415 120.215 119.800 -0.000 0.000 2.084 27 Q HA -0.124 4.215 4.340 -0.000 0.000 0.202 27 Q C 2.006 178.019 176.000 0.023 0.000 0.978 27 Q CA 0.983 56.798 55.803 0.021 0.000 0.844 27 Q CB -0.050 28.716 28.738 0.048 0.000 0.898 27 Q HN 0.198 nan 8.270 nan 0.000 0.426 28 L N 1.199 122.439 121.223 0.028 0.000 2.056 28 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 28 L C 2.228 179.058 176.870 -0.068 0.000 1.078 28 L CA 2.147 56.983 54.840 -0.007 0.000 0.749 28 L CB -0.627 41.416 42.059 -0.028 0.000 0.901 28 L HN 0.320 nan 8.230 nan 0.000 0.433 29 E N -0.498 119.646 120.200 -0.094 0.000 2.051 29 E HA -0.319 4.031 4.350 -0.000 0.000 0.192 29 E C 2.118 178.725 176.600 0.010 0.000 0.991 29 E CA 1.564 57.913 56.400 -0.086 0.000 0.799 29 E CB -0.177 29.480 29.700 -0.071 0.000 0.748 29 E HN 0.684 nan 8.360 nan 0.000 0.449 30 E N -0.192 120.008 120.200 -0.000 0.000 2.110 30 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 30 E C 1.888 178.475 176.600 -0.022 0.000 0.988 30 E CA 1.075 57.473 56.400 -0.004 0.000 0.804 30 E CB -0.151 29.545 29.700 -0.006 0.000 0.745 30 E HN 0.347 nan 8.360 nan 0.000 0.458 31 A N 0.420 123.229 122.820 -0.018 0.000 1.933 31 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 31 A C 1.973 179.504 177.584 -0.088 0.000 1.175 31 A CA 1.225 53.232 52.037 -0.049 0.000 0.628 31 A CB -0.806 18.174 19.000 -0.033 0.000 0.814 31 A HN 0.520 nan 8.150 nan 0.000 0.444 32 F N 0.832 120.664 119.950 -0.197 0.000 2.102 32 F HA -0.136 4.390 4.527 -0.000 0.000 0.298 32 F C 2.197 177.869 175.800 -0.215 0.000 1.105 32 F CA 1.865 59.718 58.000 -0.246 0.000 1.239 32 F CB -0.448 38.393 39.000 -0.266 0.000 0.991 32 F HN 0.023 nan 8.300 nan 0.000 0.474 33 V N 0.650 120.453 119.914 -0.184 0.000 2.255 33 V HA -0.337 3.783 4.120 -0.000 0.000 0.247 33 V C 2.715 178.639 176.094 -0.284 0.000 1.051 33 V CA 2.230 64.366 62.300 -0.274 0.000 1.018 33 V CB -1.397 30.375 31.823 -0.086 0.000 0.641 33 V HN 0.587 nan 8.190 nan 0.000 0.445 34 S N 1.272 116.851 115.700 -0.201 0.000 2.368 34 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 34 S C 2.114 176.553 174.600 -0.269 0.000 1.030 34 S CA 1.379 59.471 58.200 -0.179 0.000 0.999 34 S CB -0.694 62.436 63.200 -0.117 0.000 0.844 34 S HN 0.603 nan 8.310 nan 0.000 0.459 35 A N 1.431 123.995 122.820 -0.427 0.000 1.972 35 A HA -0.092 4.228 4.320 -0.000 0.000 0.219 35 A C 2.376 179.609 177.584 -0.586 0.000 1.169 35 A CA 1.387 52.995 52.037 -0.715 0.000 0.635 35 A CB -0.680 17.447 19.000 -1.456 0.000 0.810 35 A HN 0.492 nan 8.150 nan 0.000 0.446 36 Q N 0.013 119.475 119.800 -0.563 0.000 2.124 36 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 36 Q C 1.657 177.554 176.000 -0.172 0.000 0.977 36 Q CA 1.812 57.381 55.803 -0.391 0.000 0.850 36 Q CB -0.188 28.178 28.738 -0.620 0.000 0.901 36 Q HN 0.943 nan 8.270 nan 0.000 0.429 37 K N 0.105 120.410 120.400 -0.158 0.000 2.387 37 K HA 0.095 4.415 4.320 -0.000 0.000 0.198 37 K C -0.223 176.360 176.600 -0.029 0.000 1.022 37 K CA -0.056 56.187 56.287 -0.072 0.000 1.128 37 K CB 0.416 32.872 32.500 -0.074 0.000 0.853 37 K HN -0.209 nan 8.250 nan 0.000 0.523 38 D N 2.284 122.677 120.400 -0.012 0.000 2.396 38 D HA 0.190 4.829 4.640 -0.000 0.000 0.225 38 D C -1.960 174.410 176.300 0.118 0.000 1.121 38 D CA -2.673 51.354 54.000 0.045 0.000 0.853 38 D CB 1.974 42.801 40.800 0.045 0.000 1.043 38 D HN -0.101 nan 8.370 nan 0.000 0.500 39 P HA -0.088 nan 4.420 nan 0.000 0.218 39 P C 0.632 177.980 177.300 0.081 0.000 1.149 39 P CA 1.029 64.174 63.100 0.075 0.000 0.817 39 P CB 0.397 32.122 31.700 0.043 0.000 0.785 40 E N -1.279 118.970 120.200 0.082 0.000 2.072 40 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 40 E C 1.774 178.414 176.600 0.067 0.000 0.985 40 E CA 0.785 57.221 56.400 0.060 0.000 0.801 40 E CB -0.912 28.820 29.700 0.053 0.000 0.750 40 E HN 0.214 nan 8.360 nan 0.000 0.452 41 F N 2.110 122.063 119.950 0.005 0.000 2.075 41 F HA -0.242 4.285 4.527 -0.000 0.000 0.297 41 F C 2.302 178.133 175.800 0.051 0.000 1.113 41 F CA 1.495 59.498 58.000 0.006 0.000 1.218 41 F CB 0.011 39.003 39.000 -0.013 0.000 0.984 41 F HN -0.117 nan 8.300 nan 0.000 0.472 42 Q N 0.616 120.563 119.800 0.246 0.000 2.077 42 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 42 Q C 2.473 178.503 176.000 0.049 0.000 0.989 42 Q CA 1.831 57.748 55.803 0.191 0.000 0.853 42 Q CB -1.251 27.598 28.738 0.184 0.000 0.907 42 Q HN 0.572 nan 8.270 nan 0.000 0.418 43 A N 0.355 123.182 122.820 0.011 0.000 1.929 43 A HA -0.191 4.128 4.320 -0.000 0.000 0.216 43 A C 2.094 179.647 177.584 -0.052 0.000 1.176 43 A CA 1.487 53.514 52.037 -0.016 0.000 0.628 43 A CB -0.453 18.542 19.000 -0.008 0.000 0.816 43 A HN 0.394 nan 8.150 nan 0.000 0.444 44 Q N -1.842 117.900 119.800 -0.097 0.000 2.046 44 Q HA -0.136 4.204 4.340 -0.000 0.000 0.200 44 Q C 1.879 177.809 176.000 -0.116 0.000 0.975 44 Q CA 1.503 57.225 55.803 -0.136 0.000 0.836 44 Q CB -0.236 28.374 28.738 -0.214 0.000 0.896 44 Q HN 0.625 nan 8.270 nan 0.000 0.428 45 F N 0.810 120.507 119.950 -0.422 0.000 2.102 45 F HA -0.129 4.398 4.527 -0.000 0.000 0.298 45 F C 2.031 177.719 175.800 -0.187 0.000 1.105 45 F CA 1.290 59.070 58.000 -0.367 0.000 1.239 45 F CB -0.961 37.773 39.000 -0.443 0.000 0.991 45 F HN 0.113 nan 8.300 nan 0.000 0.474 46 A N -0.073 122.656 122.820 -0.151 0.000 1.892 46 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 46 A C 2.282 179.786 177.584 -0.133 0.000 1.188 46 A CA 2.087 54.006 52.037 -0.197 0.000 0.631 46 A CB -1.348 17.593 19.000 -0.099 0.000 0.822 46 A HN 0.549 nan 8.150 nan 0.000 0.447 47 D N -0.177 120.175 120.400 -0.081 0.000 2.097 47 D HA -0.142 4.498 4.640 -0.000 0.000 0.195 47 D C 1.994 178.272 176.300 -0.036 0.000 0.989 47 D CA 1.484 55.452 54.000 -0.053 0.000 0.827 47 D CB -0.101 40.672 40.800 -0.046 0.000 0.966 47 D HN 0.462 nan 8.370 nan 0.000 0.456 48 L N 0.436 121.639 121.223 -0.033 0.000 2.046 48 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 48 L C 2.839 179.735 176.870 0.044 0.000 1.077 48 L CA 0.549 55.398 54.840 0.015 0.000 0.747 48 L CB -0.353 41.709 42.059 0.005 0.000 0.896 48 L HN 0.119 nan 8.230 nan 0.000 0.432 49 L N -0.042 121.132 121.223 -0.081 0.000 2.042 49 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 49 L C 2.704 179.546 176.870 -0.048 0.000 1.076 49 L CA 1.621 56.400 54.840 -0.102 0.000 0.749 49 L CB -0.448 41.433 42.059 -0.297 0.000 0.893 49 L HN 0.287 nan 8.230 nan 0.000 0.432 50 K N -0.144 120.222 120.400 -0.056 0.000 2.021 50 K HA -0.098 4.222 4.320 -0.000 0.000 0.205 50 K C 1.798 178.389 176.600 -0.016 0.000 1.047 50 K CA 1.362 57.627 56.287 -0.038 0.000 0.943 50 K CB 0.046 32.519 32.500 -0.046 0.000 0.725 50 K HN 0.209 nan 8.250 nan 0.000 0.439 51 N N -0.704 117.998 118.700 0.004 0.000 2.416 51 N HA -0.086 4.654 4.740 -0.000 0.000 0.177 51 N C 1.150 176.689 175.510 0.049 0.000 1.036 51 N CA 0.771 53.830 53.050 0.014 0.000 0.901 51 N CB 0.146 38.643 38.487 0.017 0.000 0.976 51 N HN 0.318 nan 8.380 nan 0.000 0.444 52 Y N 0.495 120.751 120.300 -0.073 0.000 2.506 52 Y HA 0.386 4.936 4.550 -0.000 0.000 0.287 52 Y C 2.086 177.932 175.900 -0.090 0.000 1.147 52 Y CA 0.580 58.621 58.100 -0.098 0.000 1.241 52 Y CB -0.046 38.365 38.460 -0.081 0.000 1.279 52 Y HN -0.044 nan 8.280 nan 0.000 0.527 53 A N -0.403 122.416 122.820 -0.001 0.000 2.081 53 A HA 0.377 4.697 4.320 -0.000 0.000 0.214 53 A C 1.650 179.210 177.584 -0.040 0.000 1.158 53 A CA 0.935 52.954 52.037 -0.031 0.000 0.724 53 A CB -0.912 18.143 19.000 0.092 0.000 0.826 53 A HN 0.973 nan 8.150 nan 0.000 0.463 54 G N -0.485 108.287 108.800 -0.047 0.000 2.141 54 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.195 54 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.195 54 G C 0.070 174.957 174.900 -0.021 0.000 1.012 54 G CA -0.039 45.038 45.100 -0.038 0.000 0.696 54 G HN 0.599 nan 8.290 nan 0.000 0.508 55 R N 0.316 120.801 120.500 -0.025 0.000 2.543 55 R HA 0.529 4.868 4.340 -0.000 0.000 0.268 55 R C -2.233 174.051 176.300 -0.026 0.000 1.067 55 R CA -1.502 54.583 56.100 -0.025 0.000 1.142 55 R CB 0.580 30.854 30.300 -0.044 0.000 1.110 55 R HN 0.175 nan 8.270 nan 0.000 0.549 56 P HA 0.030 nan 4.420 nan 0.000 0.274 56 P C -0.396 176.906 177.300 0.003 0.000 1.231 56 P CA -0.289 62.805 63.100 -0.010 0.000 0.790 56 P CB 0.661 32.358 31.700 -0.006 0.000 0.951 57 T N -1.189 113.374 114.554 0.014 0.000 2.904 57 T HA 0.539 4.889 4.350 -0.000 0.000 0.290 57 T C 0.564 175.282 174.700 0.030 0.000 1.018 57 T CA -0.762 61.352 62.100 0.023 0.000 1.075 57 T CB 0.436 69.324 68.868 0.034 0.000 0.986 57 T HN 0.526 nan 8.240 nan 0.000 0.523 58 A N 1.545 124.385 122.820 0.033 0.000 2.492 58 A HA 0.459 4.779 4.320 -0.000 0.000 0.236 58 A C 0.016 177.638 177.584 0.062 0.000 1.078 58 A CA -0.538 51.525 52.037 0.043 0.000 0.773 58 A CB -0.282 18.743 19.000 0.042 0.000 1.023 58 A HN 0.939 nan 8.150 nan 0.000 0.504 59 L N 1.864 123.136 121.223 0.082 0.000 2.337 59 L HA 0.447 4.787 4.340 -0.000 0.000 0.269 59 L C -0.177 176.825 176.870 0.220 0.000 1.018 59 L CA 0.314 55.228 54.840 0.124 0.000 0.876 59 L CB 1.076 43.169 42.059 0.058 0.000 1.236 59 L HN 0.611 nan 8.230 nan 0.000 0.436 60 T N 4.044 118.711 114.554 0.188 0.000 2.767 60 T HA 0.246 4.596 4.350 -0.000 0.000 0.288 60 T C -0.151 174.586 174.700 0.061 0.000 0.963 60 T CA -0.473 61.706 62.100 0.133 0.000 1.019 60 T CB 1.037 69.937 68.868 0.053 0.000 0.923 60 T HN 0.395 nan 8.240 nan 0.000 0.468 61 K N 2.870 123.208 120.400 -0.102 0.000 2.349 61 K HA 0.197 4.517 4.320 -0.000 0.000 0.289 61 K C -0.339 176.090 176.600 -0.284 0.000 1.064 61 K CA -0.521 55.442 56.287 -0.541 0.000 0.947 61 K CB 0.087 32.222 32.500 -0.608 0.000 1.007 61 K HN 0.670 nan 8.250 nan 0.000 0.478 62 C N 4.315 123.455 119.300 -0.267 0.000 2.653 62 C HA 0.067 4.527 4.460 -0.000 0.000 0.421 62 C C 1.630 176.537 174.990 -0.138 0.000 1.334 62 C CA -0.341 58.588 59.018 -0.148 0.000 1.885 62 C CB 0.321 27.995 27.740 -0.109 0.000 2.645 62 C HN 0.882 nan 8.230 nan 0.000 0.601 63 Q N 1.405 121.154 119.800 -0.083 0.000 2.388 63 Q HA 0.003 4.342 4.340 -0.000 0.000 0.204 63 Q C 1.580 177.550 176.000 -0.049 0.000 0.946 63 Q CA 0.638 56.401 55.803 -0.068 0.000 0.880 63 Q CB 0.082 28.793 28.738 -0.044 0.000 0.997 63 Q HN 0.691 nan 8.270 nan 0.000 0.552 64 N N 1.188 119.873 118.700 -0.025 0.000 2.336 64 N HA -0.011 4.729 4.740 -0.000 0.000 0.177 64 N C 1.991 177.454 175.510 -0.078 0.000 1.018 64 N CA 0.830 53.876 53.050 -0.007 0.000 0.878 64 N CB 0.179 38.718 38.487 0.086 0.000 0.997 64 N HN 0.332 nan 8.380 nan 0.000 0.433 65 I N -0.172 120.342 120.570 -0.093 0.000 2.676 65 I HA -0.035 4.135 4.170 -0.000 0.000 0.259 65 I C 1.271 177.302 176.117 -0.143 0.000 1.194 65 I CA 1.212 62.410 61.300 -0.170 0.000 1.473 65 I CB -0.808 37.111 38.000 -0.134 0.000 1.096 65 I HN -0.030 nan 8.210 nan 0.000 0.443 66 T N -0.933 113.556 114.554 -0.107 0.000 3.145 66 T HA 0.551 4.900 4.350 -0.000 0.000 0.255 66 T C 0.877 175.529 174.700 -0.080 0.000 1.039 66 T CA -0.019 62.026 62.100 -0.091 0.000 0.928 66 T CB -0.322 68.496 68.868 -0.082 0.000 1.029 66 T HN 0.361 nan 8.240 nan 0.000 0.554 67 A N 0.755 123.524 122.820 -0.085 0.000 2.567 67 A HA 0.485 4.805 4.320 -0.000 0.000 0.240 67 A C 1.742 179.290 177.584 -0.059 0.000 1.053 67 A CA 0.412 52.411 52.037 -0.064 0.000 0.755 67 A CB -1.131 17.834 19.000 -0.059 0.000 0.978 67 A HN 1.583 nan 8.150 nan 0.000 0.507 68 G N 1.537 110.311 108.800 -0.044 0.000 2.159 68 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.256 68 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.256 68 G C 0.543 175.420 174.900 -0.038 0.000 0.977 68 G CA 1.306 46.383 45.100 -0.038 0.000 0.652 68 G HN 2.358 nan 8.290 nan 0.000 0.531 69 T N -3.824 110.704 114.554 -0.042 0.000 2.773 69 T HA 0.733 5.083 4.350 -0.000 0.000 0.278 69 T C 0.673 175.353 174.700 -0.033 0.000 1.011 69 T CA -0.488 61.589 62.100 -0.039 0.000 1.014 69 T CB 1.517 70.357 68.868 -0.047 0.000 1.293 69 T HN 0.119 nan 8.240 nan 0.000 0.554 70 R N -0.038 120.444 120.500 -0.029 0.000 2.586 70 R HA 0.268 4.608 4.340 -0.000 0.000 0.336 70 R C -0.205 176.082 176.300 -0.022 0.000 1.060 70 R CA -0.299 55.788 56.100 -0.023 0.000 1.079 70 R CB 0.359 30.648 30.300 -0.017 0.000 1.317 70 R HN 0.542 nan 8.270 nan 0.000 0.568 71 T N 1.406 115.942 114.554 -0.031 0.000 2.817 71 T HA 0.164 4.514 4.350 -0.000 0.000 0.293 71 T C 0.176 174.857 174.700 -0.032 0.000 0.964 71 T CA 0.410 62.492 62.100 -0.030 0.000 1.085 71 T CB 1.612 70.455 68.868 -0.042 0.000 0.921 71 T HN -0.055 nan 8.240 nan 0.000 0.502 72 T N 4.263 118.809 114.554 -0.014 0.000 2.779 72 T HA 0.520 4.870 4.350 -0.000 0.000 0.280 72 T C -0.767 173.925 174.700 -0.013 0.000 0.987 72 T CA -0.576 61.506 62.100 -0.029 0.000 0.966 72 T CB 0.876 69.760 68.868 0.026 0.000 0.933 72 T HN 0.271 nan 8.240 nan 0.000 0.442 73 L N 4.560 125.729 121.223 -0.089 0.000 2.333 73 L HA 0.610 4.950 4.340 -0.000 0.000 0.280 73 L C -1.663 175.113 176.870 -0.157 0.000 1.004 73 L CA -0.638 54.168 54.840 -0.057 0.000 0.820 73 L CB 0.687 42.711 42.059 -0.059 0.000 1.247 73 L HN 0.577 nan 8.230 nan 0.000 0.416 74 Y N 4.769 125.066 120.300 -0.004 0.000 2.446 74 Y HA 0.659 5.209 4.550 -0.000 0.000 0.338 74 Y C -0.683 175.222 175.900 0.008 0.000 1.055 74 Y CA -0.802 57.300 58.100 0.004 0.000 1.101 74 Y CB 1.822 40.289 38.460 0.011 0.000 1.221 74 Y HN 0.307 nan 8.280 nan 0.000 0.460 75 L N 3.111 124.438 121.223 0.173 0.000 2.325 75 L HA 0.387 4.727 4.340 -0.000 0.000 0.281 75 L C -0.479 176.461 176.870 0.116 0.000 1.004 75 L CA -1.314 53.590 54.840 0.107 0.000 0.823 75 L CB 1.343 43.437 42.059 0.059 0.000 1.236 75 L HN 0.463 nan 8.230 nan 0.000 0.415 76 K N 3.871 124.329 120.400 0.096 0.000 2.316 76 K HA 0.260 4.580 4.320 -0.000 0.000 0.289 76 K C -0.048 176.592 176.600 0.067 0.000 1.070 76 K CA -0.037 56.300 56.287 0.083 0.000 0.928 76 K CB 0.468 33.017 32.500 0.082 0.000 1.039 76 K HN 0.247 nan 8.250 nan 0.000 0.480 77 R N 4.665 125.202 120.500 0.062 0.000 3.701 77 R HA 0.049 4.389 4.340 -0.000 0.000 0.210 77 R C -0.284 176.047 176.300 0.051 0.000 1.598 77 R CA -0.114 56.017 56.100 0.051 0.000 1.427 77 R CB 0.136 30.461 30.300 0.042 0.000 1.339 77 R HN 0.690 nan 8.270 nan 0.000 0.720 78 E N 1.093 121.329 120.200 0.061 0.000 2.482 78 E HA -0.109 4.241 4.350 -0.000 0.000 0.196 78 E C 0.983 177.624 176.600 0.067 0.000 1.047 78 E CA 0.502 56.947 56.400 0.076 0.000 0.869 78 E CB 0.253 30.021 29.700 0.114 0.000 0.836 78 E HN 0.525 nan 8.360 nan 0.000 0.520 79 D N 0.144 120.576 120.400 0.054 0.000 2.264 79 D HA -0.144 4.496 4.640 -0.000 0.000 0.208 79 D C 1.435 177.752 176.300 0.028 0.000 0.966 79 D CA 0.313 54.339 54.000 0.042 0.000 0.864 79 D CB 0.011 40.831 40.800 0.033 0.000 0.933 79 D HN 0.117 nan 8.370 nan 0.000 0.499 80 L N 0.532 121.771 121.223 0.028 0.000 2.592 80 L HA 0.258 4.598 4.340 -0.000 0.000 0.227 80 L C 1.009 177.890 176.870 0.019 0.000 1.127 80 L CA -0.172 54.680 54.840 0.020 0.000 0.884 80 L CB -0.635 41.436 42.059 0.019 0.000 1.065 80 L HN 0.111 nan 8.230 nan 0.000 0.457 81 L N -0.369 120.868 121.223 0.023 0.000 2.482 81 L HA -0.041 4.299 4.340 -0.000 0.000 0.273 81 L C 0.406 177.287 176.870 0.019 0.000 1.228 81 L CA -0.191 54.664 54.840 0.025 0.000 0.827 81 L CB 0.436 42.512 42.059 0.029 0.000 1.099 81 L HN 0.201 nan 8.230 nan 0.000 0.494 82 H N 1.504 120.519 119.070 -0.091 0.000 2.964 82 H HA 0.251 4.806 4.556 -0.000 0.000 0.328 82 H C 0.780 176.061 175.328 -0.078 0.000 1.030 82 H CA 0.640 56.609 56.048 -0.132 0.000 1.445 82 H CB 0.635 30.224 29.762 -0.288 0.000 1.449 82 H HN 0.683 nan 8.280 nan 0.000 0.581 83 G N 2.392 110.865 108.800 -0.546 0.000 2.195 83 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.224 83 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.224 83 G C 1.228 176.026 174.900 -0.169 0.000 0.990 83 G CA 0.561 45.419 45.100 -0.402 0.000 0.639 83 G HN 1.775 nan 8.290 nan 0.000 0.514 84 G N -0.923 107.816 108.800 -0.102 0.000 2.168 84 G HA2 0.287 4.247 3.960 -0.000 0.000 0.263 84 G HA3 0.287 4.247 3.960 -0.000 0.000 0.263 84 G C 0.645 175.545 174.900 -0.000 0.000 0.977 84 G CA 1.373 46.454 45.100 -0.032 0.000 0.659 84 G HN 2.508 nan 8.290 nan 0.000 0.533 85 A N -1.070 121.742 122.820 -0.012 0.000 2.587 85 A HA 0.734 5.054 4.320 -0.000 0.000 0.293 85 A C 0.785 178.373 177.584 0.008 0.000 1.087 85 A CA 0.515 52.572 52.037 0.033 0.000 0.692 85 A CB 0.348 19.348 19.000 -0.000 0.000 1.291 85 A HN 1.082 nan 8.150 nan 0.000 0.407 86 H N 0.500 119.585 119.070 0.024 0.000 2.545 86 H HA -0.005 4.551 4.556 -0.000 0.000 0.282 86 H C 0.761 176.121 175.328 0.053 0.000 1.020 86 H CA 1.506 57.575 56.048 0.036 0.000 1.243 86 H CB -0.109 29.672 29.762 0.032 0.000 1.377 86 H HN 0.719 nan 8.280 nan 0.000 0.581 87 K N 0.510 120.424 120.400 -0.809 0.000 2.211 87 K HA -0.077 4.243 4.320 -0.000 0.000 0.204 87 K C 1.960 178.492 176.600 -0.113 0.000 1.047 87 K CA 1.471 57.488 56.287 -0.450 0.000 0.935 87 K CB -0.042 32.299 32.500 -0.265 0.000 0.728 87 K HN 0.235 nan 8.250 nan 0.000 0.452 88 T N 1.781 116.292 114.554 -0.072 0.000 2.803 88 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 88 T C 1.483 176.239 174.700 0.093 0.000 1.052 88 T CA 1.246 63.359 62.100 0.023 0.000 1.136 88 T CB -0.249 68.636 68.868 0.029 0.000 0.864 88 T HN 0.286 nan 8.240 nan 0.000 0.467 89 N N 1.909 120.667 118.700 0.096 0.000 2.069 89 N HA -0.165 4.575 4.740 -0.000 0.000 0.191 89 N C 2.088 177.766 175.510 0.280 0.000 1.031 89 N CA 1.730 54.880 53.050 0.167 0.000 0.852 89 N CB -0.404 38.179 38.487 0.159 0.000 1.018 89 N HN 0.672 nan 8.380 nan 0.000 0.423 90 Q N 0.898 120.845 119.800 0.245 0.000 2.269 90 Q HA 0.027 4.367 4.340 -0.000 0.000 0.201 90 Q C 1.947 178.074 176.000 0.212 0.000 0.946 90 Q CA 0.829 56.816 55.803 0.306 0.000 0.877 90 Q CB -0.475 28.449 28.738 0.310 0.000 0.963 90 Q HN 0.272 nan 8.270 nan 0.000 0.472 91 V N -1.811 118.193 119.914 0.151 0.000 2.626 91 V HA -0.122 3.998 4.120 -0.000 0.000 0.252 91 V C 1.919 178.048 176.094 0.059 0.000 1.067 91 V CA 0.721 63.086 62.300 0.108 0.000 1.081 91 V CB -0.601 31.251 31.823 0.048 0.000 0.686 91 V HN 0.212 nan 8.190 nan 0.000 0.468 92 L N 2.260 123.529 121.223 0.078 0.000 1.994 92 L HA 0.106 4.446 4.340 -0.000 0.000 0.208 92 L C 2.775 179.542 176.870 -0.171 0.000 1.071 92 L CA 2.274 57.144 54.840 0.050 0.000 0.745 92 L CB -1.861 40.324 42.059 0.210 0.000 0.892 92 L HN 0.406 nan 8.230 nan 0.000 0.431 93 G N -1.599 106.944 108.800 -0.428 0.000 2.440 93 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 93 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 93 G C 1.496 176.082 174.900 -0.525 0.000 1.154 93 G CA 0.534 44.789 45.100 -1.408 0.000 0.767 93 G HN 0.464 nan 8.290 nan 0.000 0.552 94 Q N 0.011 119.785 119.800 -0.044 0.000 2.119 94 Q HA 0.049 4.388 4.340 -0.000 0.000 0.201 94 Q C 3.000 179.010 176.000 0.017 0.000 0.972 94 Q CA 1.012 56.917 55.803 0.171 0.000 0.847 94 Q CB -0.189 28.729 28.738 0.299 0.000 0.903 94 Q HN 0.497 nan 8.270 nan 0.000 0.433 95 A N 0.797 123.614 122.820 -0.006 0.000 1.969 95 A HA -0.109 4.210 4.320 -0.000 0.000 0.218 95 A C 2.035 179.590 177.584 -0.049 0.000 1.169 95 A CA 0.841 52.868 52.037 -0.016 0.000 0.635 95 A CB -0.475 18.515 19.000 -0.018 0.000 0.810 95 A HN 0.251 nan 8.150 nan 0.000 0.445 96 L N -0.881 120.286 121.223 -0.092 0.000 2.056 96 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 96 L C 2.570 179.491 176.870 0.086 0.000 1.078 96 L CA 0.869 55.676 54.840 -0.054 0.000 0.749 96 L CB -0.523 41.413 42.059 -0.207 0.000 0.901 96 L HN 0.384 nan 8.230 nan 0.000 0.433 97 L N -0.182 121.109 121.223 0.113 0.000 2.012 97 L HA -0.272 4.068 4.340 -0.000 0.000 0.210 97 L C 2.858 179.697 176.870 -0.052 0.000 1.073 97 L CA 1.442 56.331 54.840 0.083 0.000 0.748 97 L CB -0.412 41.681 42.059 0.056 0.000 0.891 97 L HN 0.287 nan 8.230 nan 0.000 0.431 98 A N -0.099 122.628 122.820 -0.155 0.000 1.865 98 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 98 A C 2.242 179.811 177.584 -0.025 0.000 1.191 98 A CA 2.086 54.030 52.037 -0.155 0.000 0.623 98 A CB -0.495 18.441 19.000 -0.107 0.000 0.826 98 A HN 0.378 nan 8.150 nan 0.000 0.444 99 K N -0.945 119.452 120.400 -0.005 0.000 2.074 99 K HA -0.200 4.120 4.320 -0.000 0.000 0.209 99 K C 2.342 178.958 176.600 0.026 0.000 1.048 99 K CA 1.561 57.855 56.287 0.012 0.000 0.926 99 K CB -0.239 32.263 32.500 0.004 0.000 0.713 99 K HN 0.492 nan 8.250 nan 0.000 0.444 100 R N 0.869 121.396 120.500 0.045 0.000 2.193 100 R HA -0.059 4.281 4.340 -0.000 0.000 0.229 100 R C 1.843 178.156 176.300 0.022 0.000 1.110 100 R CA 1.175 57.306 56.100 0.051 0.000 0.988 100 R CB 0.016 30.373 30.300 0.094 0.000 0.871 100 R HN 0.220 nan 8.270 nan 0.000 0.458 101 M N -1.265 118.343 119.600 0.014 0.000 2.541 101 M HA 0.131 4.611 4.480 -0.000 0.000 0.252 101 M C 0.906 177.228 176.300 0.037 0.000 1.125 101 M CA 0.923 56.237 55.300 0.024 0.000 1.091 101 M CB 0.964 33.584 32.600 0.032 0.000 1.420 101 M HN 0.476 nan 8.290 nan 0.000 0.486 102 G N 0.951 109.771 108.800 0.033 0.000 2.144 102 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 102 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 102 G C -0.146 174.781 174.900 0.046 0.000 0.988 102 G CA -0.318 44.802 45.100 0.034 0.000 0.659 102 G HN 0.229 nan 8.290 nan 0.000 0.522 103 K N 0.712 121.149 120.400 0.062 0.000 2.154 103 K HA 0.652 4.972 4.320 -0.000 0.000 0.264 103 K C 1.321 177.962 176.600 0.069 0.000 1.008 103 K CA 0.163 56.504 56.287 0.091 0.000 0.937 103 K CB 1.436 34.028 32.500 0.152 0.000 1.002 103 K HN 0.584 nan 8.250 nan 0.000 0.469 104 S N -0.704 115.038 115.700 0.070 0.000 2.733 104 S HA 0.183 4.653 4.470 -0.000 0.000 0.247 104 S C -0.073 174.559 174.600 0.054 0.000 1.043 104 S CA -0.450 57.779 58.200 0.048 0.000 1.066 104 S CB 0.478 63.697 63.200 0.032 0.000 1.045 104 S HN 0.539 nan 8.310 nan 0.000 0.586 105 E N 1.135 121.384 120.200 0.082 0.000 2.312 105 E HA 0.639 4.989 4.350 -0.000 0.000 0.267 105 E C -1.319 175.348 176.600 0.112 0.000 0.894 105 E CA -0.986 55.462 56.400 0.079 0.000 0.773 105 E CB 2.492 32.238 29.700 0.077 0.000 1.241 105 E HN 0.473 nan 8.360 nan 0.000 0.432 106 I N -0.967 119.652 120.570 0.081 0.000 2.582 106 I HA 0.521 4.691 4.170 -0.000 0.000 0.292 106 I C -1.279 174.873 176.117 0.059 0.000 1.066 106 I CA -0.616 60.740 61.300 0.093 0.000 1.053 106 I CB 1.338 39.398 38.000 0.099 0.000 1.241 106 I HN 0.422 nan 8.210 nan 0.000 0.421 107 I N 6.055 126.661 120.570 0.059 0.000 2.377 107 I HA 0.894 5.064 4.170 -0.000 0.000 0.293 107 I C 0.165 176.376 176.117 0.156 0.000 0.987 107 I CA -0.534 60.817 61.300 0.084 0.000 1.185 107 I CB 1.659 39.678 38.000 0.031 0.000 1.341 107 I HN 0.927 nan 8.210 nan 0.000 0.455 108 A N 4.872 127.788 122.820 0.161 0.000 2.594 108 A HA 0.912 5.232 4.320 -0.000 0.000 0.291 108 A C -1.533 176.196 177.584 0.242 0.000 1.105 108 A CA -0.648 51.510 52.037 0.202 0.000 0.694 108 A CB 1.784 20.807 19.000 0.039 0.000 1.291 108 A HN 0.701 nan 8.150 nan 0.000 0.410 109 E N -0.421 119.945 120.200 0.276 0.000 2.367 109 E HA 0.794 5.143 4.350 -0.000 0.000 0.273 109 E C -0.672 176.066 176.600 0.230 0.000 0.903 109 E CA -0.767 55.783 56.400 0.250 0.000 0.764 109 E CB 2.074 31.905 29.700 0.219 0.000 1.252 109 E HN 0.561 nan 8.360 nan 0.000 0.446 110 T N -0.418 114.242 114.554 0.177 0.000 2.853 110 T HA 0.610 4.960 4.350 -0.000 0.000 0.311 110 T C -0.025 174.745 174.700 0.117 0.000 1.307 110 T CA -0.122 62.067 62.100 0.148 0.000 1.019 110 T CB 1.402 70.336 68.868 0.111 0.000 1.264 110 T HN 0.579 nan 8.240 nan 0.000 0.497 111 G N 1.051 109.910 108.800 0.099 0.000 2.765 111 G HA2 0.421 4.381 3.960 -0.000 0.000 0.218 111 G HA3 0.421 4.381 3.960 -0.000 0.000 0.218 111 G C 1.718 176.651 174.900 0.056 0.000 1.271 111 G CA 0.804 45.952 45.100 0.080 0.000 0.865 111 G HN 0.930 nan 8.290 nan 0.000 0.604 112 A N -0.322 122.526 122.820 0.047 0.000 1.883 112 A HA 0.344 4.664 4.320 -0.000 0.000 0.217 112 A C 2.125 179.726 177.584 0.028 0.000 1.186 112 A CA 2.513 54.569 52.037 0.032 0.000 0.624 112 A CB -0.731 18.286 19.000 0.028 0.000 0.822 112 A HN 1.878 nan 8.150 nan 0.000 0.444 113 G N -2.509 106.314 108.800 0.037 0.000 2.227 113 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.168 113 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.168 113 G C 0.804 175.715 174.900 0.018 0.000 1.006 113 G CA 0.924 46.041 45.100 0.027 0.000 0.684 113 G HN 0.477 nan 8.290 nan 0.000 0.489 114 Q N 0.306 120.124 119.800 0.029 0.000 2.079 114 Q HA -0.026 4.313 4.340 -0.000 0.000 0.200 114 Q C 1.973 177.988 176.000 0.024 0.000 0.974 114 Q CA 2.525 58.338 55.803 0.016 0.000 0.840 114 Q CB -0.388 28.360 28.738 0.017 0.000 0.898 114 Q HN 0.735 nan 8.270 nan 0.000 0.430 115 H N -1.033 118.012 119.070 -0.042 0.000 2.423 115 H HA 0.053 4.609 4.556 -0.000 0.000 0.297 115 H C 1.655 176.960 175.328 -0.037 0.000 1.075 115 H CA 1.778 57.794 56.048 -0.053 0.000 1.342 115 H CB -0.445 29.285 29.762 -0.053 0.000 1.395 115 H HN 0.357 nan 8.280 nan 0.000 0.530 116 G N -0.101 108.659 108.800 -0.067 0.000 2.446 116 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.217 116 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.217 116 G C 1.828 176.649 174.900 -0.131 0.000 1.168 116 G CA 1.243 46.278 45.100 -0.108 0.000 0.771 116 G HN 0.377 nan 8.290 nan 0.000 0.551 117 V N 1.545 121.403 119.914 -0.095 0.000 2.295 117 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 117 V C 3.327 179.355 176.094 -0.110 0.000 1.049 117 V CA 2.072 64.319 62.300 -0.090 0.000 1.024 117 V CB -0.891 30.888 31.823 -0.072 0.000 0.648 117 V HN 0.486 nan 8.190 nan 0.000 0.447 118 A N -0.334 122.407 122.820 -0.132 0.000 1.902 118 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 118 A C 2.486 179.976 177.584 -0.157 0.000 1.181 118 A CA 2.203 54.164 52.037 -0.126 0.000 0.623 118 A CB -0.721 18.215 19.000 -0.106 0.000 0.818 118 A HN 0.508 nan 8.150 nan 0.000 0.443 119 S N 0.010 115.534 115.700 -0.294 0.000 2.368 119 S HA -0.060 4.410 4.470 -0.000 0.000 0.225 119 S C 2.292 176.820 174.600 -0.120 0.000 1.030 119 S CA 1.227 59.283 58.200 -0.241 0.000 0.999 119 S CB -0.478 62.522 63.200 -0.334 0.000 0.844 119 S HN 0.798 nan 8.310 nan 0.000 0.459 120 A N 1.922 124.675 122.820 -0.111 0.000 1.902 120 A HA -0.042 4.277 4.320 -0.000 0.000 0.217 120 A C 2.200 179.761 177.584 -0.038 0.000 1.181 120 A CA 1.636 53.631 52.037 -0.070 0.000 0.623 120 A CB -0.759 18.196 19.000 -0.075 0.000 0.818 120 A HN 0.528 nan 8.150 nan 0.000 0.443 121 L N -1.664 119.547 121.223 -0.019 0.000 2.056 121 L HA 0.136 4.476 4.340 -0.000 0.000 0.207 121 L C 2.410 179.314 176.870 0.057 0.000 1.078 121 L CA 2.168 57.039 54.840 0.053 0.000 0.749 121 L CB -1.357 40.768 42.059 0.110 0.000 0.901 121 L HN 0.169 nan 8.230 nan 0.000 0.433 122 A N -0.212 122.625 122.820 0.027 0.000 1.933 122 A HA -0.120 4.200 4.320 -0.000 0.000 0.218 122 A C 2.420 179.984 177.584 -0.033 0.000 1.175 122 A CA 1.892 53.931 52.037 0.002 0.000 0.628 122 A CB -0.953 18.051 19.000 0.006 0.000 0.814 122 A HN 0.564 nan 8.150 nan 0.000 0.444 123 S N -0.231 115.452 115.700 -0.028 0.000 2.387 123 S HA 0.057 4.527 4.470 -0.000 0.000 0.226 123 S C 2.298 176.878 174.600 -0.033 0.000 1.026 123 S CA 0.950 59.133 58.200 -0.028 0.000 0.972 123 S CB -0.381 62.803 63.200 -0.026 0.000 0.814 123 S HN 0.776 nan 8.310 nan 0.000 0.477 124 A N 1.670 124.474 122.820 -0.028 0.000 1.858 124 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 124 A C 2.134 179.693 177.584 -0.043 0.000 1.190 124 A CA 1.506 53.528 52.037 -0.025 0.000 0.617 124 A CB -0.896 18.100 19.000 -0.007 0.000 0.827 124 A HN 0.415 nan 8.150 nan 0.000 0.443 125 L N -1.082 120.102 121.223 -0.064 0.000 2.012 125 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 125 L C 1.877 178.667 176.870 -0.133 0.000 1.073 125 L CA 1.775 56.529 54.840 -0.144 0.000 0.748 125 L CB -0.377 41.482 42.059 -0.334 0.000 0.891 125 L HN 0.270 nan 8.230 nan 0.000 0.431 126 L N 0.193 121.349 121.223 -0.110 0.000 2.591 126 L HA 0.322 4.661 4.340 -0.000 0.000 0.228 126 L C 1.471 178.306 176.870 -0.057 0.000 1.133 126 L CA 0.924 55.710 54.840 -0.091 0.000 0.880 126 L CB -1.038 40.972 42.059 -0.082 0.000 1.033 126 L HN 0.534 nan 8.230 nan 0.000 0.450 127 G N -0.268 108.504 108.800 -0.046 0.000 2.165 127 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.226 127 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.226 127 G C 0.037 174.926 174.900 -0.019 0.000 1.035 127 G CA 0.081 45.163 45.100 -0.031 0.000 0.744 127 G HN 0.256 nan 8.290 nan 0.000 0.501 128 L N -0.284 120.929 121.223 -0.017 0.000 2.331 128 L HA 0.593 4.933 4.340 -0.000 0.000 0.275 128 L C 0.697 177.566 176.870 -0.003 0.000 1.022 128 L CA -1.061 53.778 54.840 -0.002 0.000 0.812 128 L CB 1.779 43.843 42.059 0.008 0.000 1.257 128 L HN 0.131 nan 8.230 nan 0.000 0.435 129 K N 1.882 122.285 120.400 0.005 0.000 2.258 129 K HA 0.336 4.656 4.320 -0.000 0.000 0.284 129 K C -1.326 175.274 176.600 0.001 0.000 1.051 129 K CA -0.373 55.913 56.287 -0.001 0.000 0.923 129 K CB 1.208 33.709 32.500 0.002 0.000 1.046 129 K HN 0.634 nan 8.250 nan 0.000 0.474 130 C N 5.830 125.120 119.300 -0.016 0.000 2.408 130 C HA 0.591 5.051 4.460 -0.000 0.000 0.321 130 C C -0.888 174.074 174.990 -0.048 0.000 1.245 130 C CA -0.731 58.272 59.018 -0.024 0.000 1.523 130 C CB 0.318 28.038 27.740 -0.035 0.000 2.178 130 C HN 1.053 nan 8.230 nan 0.000 0.488 131 R N 5.255 125.723 120.500 -0.054 0.000 2.534 131 R HA 0.844 5.184 4.340 -0.000 0.000 0.301 131 R C -1.695 174.520 176.300 -0.142 0.000 0.961 131 R CA -0.638 55.391 56.100 -0.118 0.000 0.871 131 R CB 0.918 31.138 30.300 -0.134 0.000 1.170 131 R HN 0.658 nan 8.270 nan 0.000 0.446 132 I N 3.451 123.905 120.570 -0.193 0.000 2.436 132 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 132 I C -0.844 175.137 176.117 -0.226 0.000 1.010 132 I CA -1.157 60.067 61.300 -0.128 0.000 1.098 132 I CB 1.562 39.523 38.000 -0.065 0.000 1.266 132 I HN 0.564 nan 8.210 nan 0.000 0.434 133 Y N 6.298 126.595 120.300 -0.005 0.000 2.319 133 Y HA 0.564 5.114 4.550 -0.000 0.000 0.328 133 Y C 0.270 176.177 175.900 0.011 0.000 1.133 133 Y CA -0.079 58.017 58.100 -0.006 0.000 1.265 133 Y CB 1.266 39.719 38.460 -0.012 0.000 1.218 133 Y HN 0.492 nan 8.280 nan 0.000 0.508 134 M N 1.256 120.932 119.600 0.127 0.000 2.520 134 M HA 0.612 5.092 4.480 -0.000 0.000 0.283 134 M C -0.343 175.990 176.300 0.056 0.000 1.237 134 M CA -0.618 54.730 55.300 0.080 0.000 0.885 134 M CB 1.854 34.474 32.600 0.033 0.000 1.727 134 M HN 0.757 nan 8.290 nan 0.000 0.468 135 G N 1.006 109.836 108.800 0.050 0.000 2.441 135 G HA2 0.430 4.390 3.960 -0.000 0.000 0.243 135 G HA3 0.430 4.390 3.960 -0.000 0.000 0.243 135 G C 0.706 175.599 174.900 -0.012 0.000 1.281 135 G CA 0.134 45.247 45.100 0.023 0.000 0.854 135 G HN 1.038 nan 8.290 nan 0.000 0.560 136 A N 1.992 124.774 122.820 -0.063 0.000 2.024 136 A HA -0.101 4.219 4.320 -0.000 0.000 0.220 136 A C 2.272 179.865 177.584 0.016 0.000 1.164 136 A CA 1.963 53.969 52.037 -0.052 0.000 0.643 136 A CB -0.198 18.757 19.000 -0.075 0.000 0.806 136 A HN 0.709 nan 8.150 nan 0.000 0.451 137 K N -0.062 120.356 120.400 0.029 0.000 2.021 137 K HA -0.052 4.268 4.320 -0.000 0.000 0.205 137 K C 1.501 178.118 176.600 0.028 0.000 1.047 137 K CA 1.131 57.440 56.287 0.036 0.000 0.943 137 K CB -0.294 32.232 32.500 0.043 0.000 0.725 137 K HN 0.401 nan 8.250 nan 0.000 0.439 138 D N 1.312 121.729 120.400 0.029 0.000 2.158 138 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 138 D C 2.015 178.326 176.300 0.018 0.000 0.995 138 D CA 1.128 55.143 54.000 0.026 0.000 0.846 138 D CB -0.605 40.214 40.800 0.031 0.000 0.941 138 D HN -0.042 nan 8.370 nan 0.000 0.456 139 V N 1.100 121.023 119.914 0.016 0.000 2.324 139 V HA -0.277 3.843 4.120 -0.000 0.000 0.250 139 V C 2.543 178.645 176.094 0.013 0.000 1.060 139 V CA 2.029 64.337 62.300 0.014 0.000 1.042 139 V CB -0.522 31.307 31.823 0.010 0.000 0.650 139 V HN 0.119 nan 8.190 nan 0.000 0.450 140 E N 0.753 120.962 120.200 0.016 0.000 2.106 140 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 140 E C 2.238 178.841 176.600 0.005 0.000 0.984 140 E CA 1.664 58.072 56.400 0.013 0.000 0.806 140 E CB -0.104 29.609 29.700 0.021 0.000 0.750 140 E HN 0.767 nan 8.360 nan 0.000 0.458 141 R N -1.088 119.415 120.500 0.006 0.000 2.254 141 R HA 0.181 4.521 4.340 -0.000 0.000 0.193 141 R C 0.714 177.002 176.300 -0.021 0.000 0.929 141 R CA 0.176 56.273 56.100 -0.005 0.000 1.038 141 R CB 0.165 30.469 30.300 0.006 0.000 1.009 141 R HN -0.047 nan 8.270 nan 0.000 0.512 142 Q N 0.976 120.770 119.800 -0.010 0.000 2.341 142 Q HA 0.309 4.649 4.340 -0.000 0.000 0.325 142 Q C 0.264 176.263 176.000 -0.001 0.000 0.920 142 Q CA -0.058 55.737 55.803 -0.014 0.000 1.065 142 Q CB 1.402 30.140 28.738 0.000 0.000 1.218 142 Q HN 0.227 nan 8.270 nan 0.000 0.434 143 S N 2.110 117.805 115.700 -0.008 0.000 2.353 143 S HA -0.105 4.365 4.470 -0.000 0.000 0.222 143 S C -0.674 173.954 174.600 0.048 0.000 1.035 143 S CA 1.265 59.470 58.200 0.009 0.000 1.025 143 S CB -0.730 62.456 63.200 -0.023 0.000 0.902 143 S HN 0.397 nan 8.310 nan 0.000 0.440 144 P HA -0.150 nan 4.420 nan 0.000 0.214 144 P C 0.588 177.929 177.300 0.068 0.000 1.169 144 P CA 1.575 64.701 63.100 0.043 0.000 0.908 144 P CB -0.330 31.339 31.700 -0.052 0.000 0.791 145 N N -0.743 117.971 118.700 0.023 0.000 2.188 145 N HA -0.095 4.645 4.740 -0.000 0.000 0.184 145 N C 1.824 177.351 175.510 0.029 0.000 1.018 145 N CA 0.829 53.888 53.050 0.016 0.000 0.858 145 N CB -0.875 37.612 38.487 0.000 0.000 0.989 145 N HN -0.065 nan 8.380 nan 0.000 0.426 146 V N 0.640 120.586 119.914 0.053 0.000 2.255 146 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 146 V C 1.880 178.034 176.094 0.101 0.000 1.051 146 V CA 1.555 63.892 62.300 0.062 0.000 1.018 146 V CB -0.666 31.196 31.823 0.065 0.000 0.641 146 V HN 0.284 nan 8.190 nan 0.000 0.445 147 F N 1.175 121.111 119.950 -0.024 0.000 2.126 147 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 147 F C 2.557 178.347 175.800 -0.017 0.000 1.096 147 F CA 1.699 59.688 58.000 -0.019 0.000 1.255 147 F CB -0.485 38.505 39.000 -0.017 0.000 0.997 147 F HN 0.002 nan 8.300 nan 0.000 0.479 148 R N -0.436 119.988 120.500 -0.126 0.000 2.083 148 R HA -0.210 4.130 4.340 -0.000 0.000 0.237 148 R C 2.349 178.546 176.300 -0.172 0.000 1.137 148 R CA 2.133 58.116 56.100 -0.195 0.000 0.951 148 R CB -0.525 29.724 30.300 -0.085 0.000 0.851 148 R HN 0.345 nan 8.270 nan 0.000 0.434 149 M N -0.257 119.284 119.600 -0.099 0.000 2.117 149 M HA -0.184 4.295 4.480 -0.000 0.000 0.262 149 M C 2.251 178.494 176.300 -0.096 0.000 1.065 149 M CA 1.777 57.026 55.300 -0.085 0.000 1.114 149 M CB -0.254 32.312 32.600 -0.057 0.000 1.361 149 M HN 0.085 nan 8.290 nan 0.000 0.408 150 R N -0.159 120.283 120.500 -0.095 0.000 2.115 150 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 150 R C 2.060 178.273 176.300 -0.145 0.000 1.100 150 R CA 0.707 56.758 56.100 -0.082 0.000 0.980 150 R CB -0.304 29.990 30.300 -0.011 0.000 0.875 150 R HN 0.205 nan 8.270 nan 0.000 0.445 151 L N 0.634 121.679 121.223 -0.296 0.000 2.081 151 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 151 L C 1.897 178.667 176.870 -0.167 0.000 1.080 151 L CA 1.789 56.437 54.840 -0.319 0.000 0.754 151 L CB -0.516 41.276 42.059 -0.445 0.000 0.893 151 L HN 0.283 nan 8.230 nan 0.000 0.433 152 M N -1.674 117.847 119.600 -0.133 0.000 2.628 152 M HA 0.122 4.602 4.480 -0.000 0.000 0.232 152 M C 1.328 177.592 176.300 -0.060 0.000 1.128 152 M CA 0.721 55.974 55.300 -0.079 0.000 1.040 152 M CB -0.127 32.436 32.600 -0.062 0.000 1.608 152 M HN 0.426 nan 8.290 nan 0.000 0.507 153 G N 0.671 109.433 108.800 -0.063 0.000 2.176 153 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.253 153 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.253 153 G C 0.144 175.018 174.900 -0.044 0.000 0.979 153 G CA 0.096 45.169 45.100 -0.046 0.000 0.641 153 G HN 0.671 nan 8.290 nan 0.000 0.530 154 A N -0.031 122.757 122.820 -0.053 0.000 2.316 154 A HA 0.675 4.995 4.320 -0.000 0.000 0.284 154 A C 0.368 177.918 177.584 -0.057 0.000 1.115 154 A CA 0.200 52.204 52.037 -0.055 0.000 0.812 154 A CB 0.616 19.578 19.000 -0.063 0.000 1.064 154 A HN 0.511 nan 8.150 nan 0.000 0.489 155 E N 1.792 121.953 120.200 -0.065 0.000 2.194 155 E HA 0.406 4.755 4.350 -0.000 0.000 0.284 155 E C -1.194 175.341 176.600 -0.108 0.000 1.035 155 E CA -0.323 56.032 56.400 -0.076 0.000 0.836 155 E CB 0.731 30.384 29.700 -0.080 0.000 1.070 155 E HN 0.375 nan 8.360 nan 0.000 0.401 156 V N 7.129 126.988 119.914 -0.092 0.000 2.364 156 V HA 0.254 4.374 4.120 -0.000 0.000 0.272 156 V C 0.180 176.193 176.094 -0.135 0.000 1.036 156 V CA -0.404 61.833 62.300 -0.105 0.000 0.880 156 V CB 0.882 32.674 31.823 -0.052 0.000 0.991 156 V HN 0.614 nan 8.190 nan 0.000 0.460 157 I N 8.331 128.762 120.570 -0.232 0.000 2.330 157 I HA 0.327 4.497 4.170 -0.000 0.000 0.286 157 I C -2.110 173.935 176.117 -0.119 0.000 1.025 157 I CA -2.013 59.143 61.300 -0.240 0.000 1.197 157 I CB 1.839 39.510 38.000 -0.549 0.000 1.358 157 I HN 0.418 nan 8.210 nan 0.000 0.467 158 P HA 0.065 nan 4.420 nan 0.000 0.267 158 P C -0.554 176.644 177.300 -0.170 0.000 1.205 158 P CA 0.044 63.079 63.100 -0.108 0.000 0.765 158 P CB 1.052 32.688 31.700 -0.108 0.000 0.828 159 V N 4.853 124.651 119.914 -0.193 0.000 2.513 159 V HA 0.241 4.361 4.120 -0.000 0.000 0.299 159 V C 1.095 176.969 176.094 -0.368 0.000 1.035 159 V CA -0.347 61.852 62.300 -0.169 0.000 0.889 159 V CB 1.233 33.070 31.823 0.024 0.000 0.988 159 V HN 0.640 nan 8.190 nan 0.000 0.440 160 H N 1.114 120.226 119.070 0.070 0.000 2.893 160 H HA 0.154 4.710 4.556 -0.000 0.000 0.270 160 H C 0.693 176.049 175.328 0.047 0.000 1.095 160 H CA 0.033 56.113 56.048 0.053 0.000 1.186 160 H CB 0.754 30.542 29.762 0.043 0.000 1.562 160 H HN 0.607 nan 8.280 nan 0.000 0.536 161 S N 0.957 116.737 115.700 0.134 0.000 2.448 161 S HA 0.495 4.965 4.470 -0.000 0.000 0.279 161 S C 1.193 175.837 174.600 0.074 0.000 1.195 161 S CA 0.129 58.387 58.200 0.096 0.000 1.051 161 S CB 1.602 64.848 63.200 0.076 0.000 0.948 161 S HN 0.701 nan 8.310 nan 0.000 0.493 162 G N 3.334 112.174 108.800 0.066 0.000 2.545 162 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.240 162 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.240 162 G C 0.600 175.533 174.900 0.055 0.000 1.172 162 G CA -0.047 45.084 45.100 0.051 0.000 0.949 162 G HN 1.519 nan 8.290 nan 0.000 0.574 163 S N 0.418 116.149 115.700 0.052 0.000 2.523 163 S HA 0.558 5.028 4.470 -0.000 0.000 0.217 163 S C 1.512 176.148 174.600 0.059 0.000 0.996 163 S CA 1.425 59.656 58.200 0.052 0.000 0.921 163 S CB 0.903 64.127 63.200 0.042 0.000 0.829 163 S HN 2.679 nan 8.310 nan 0.000 0.495 164 A N 0.904 123.763 122.820 0.065 0.000 2.969 164 A HA -0.158 4.162 4.320 -0.000 0.000 0.252 164 A C 0.638 178.270 177.584 0.080 0.000 1.377 164 A CA 0.910 52.987 52.037 0.066 0.000 0.859 164 A CB -2.727 16.302 19.000 0.049 0.000 1.077 164 A HN 0.545 nan 8.150 nan 0.000 0.671 165 T N -0.905 113.701 114.554 0.086 0.000 2.868 165 T HA 0.423 4.772 4.350 -0.000 0.000 0.292 165 T C 1.594 176.375 174.700 0.135 0.000 1.028 165 T CA 0.184 62.341 62.100 0.094 0.000 1.059 165 T CB 0.364 69.278 68.868 0.077 0.000 0.991 165 T HN 1.328 nan 8.240 nan 0.000 0.531 166 L N 3.714 125.024 121.223 0.145 0.000 2.034 166 L HA -0.117 4.223 4.340 -0.000 0.000 0.217 166 L C 2.440 179.494 176.870 0.306 0.000 1.077 166 L CA 2.158 57.126 54.840 0.212 0.000 0.769 166 L CB -1.204 40.976 42.059 0.202 0.000 0.890 166 L HN 0.810 nan 8.230 nan 0.000 0.435 167 K N -0.609 119.965 120.400 0.291 0.000 2.052 167 K HA -0.247 4.073 4.320 -0.000 0.000 0.215 167 K C 1.736 178.552 176.600 0.362 0.000 1.053 167 K CA 2.252 58.766 56.287 0.377 0.000 0.934 167 K CB -0.233 32.385 32.500 0.196 0.000 0.717 167 K HN 0.571 nan 8.250 nan 0.000 0.450 168 D N 0.153 120.691 120.400 0.229 0.000 2.194 168 D HA -0.096 4.543 4.640 -0.000 0.000 0.204 168 D C 2.023 178.415 176.300 0.154 0.000 0.964 168 D CA 0.774 54.878 54.000 0.172 0.000 0.846 168 D CB 0.001 40.865 40.800 0.107 0.000 0.962 168 D HN 0.243 nan 8.370 nan 0.000 0.490 169 L N -0.421 120.914 121.223 0.187 0.000 1.994 169 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 169 L C 2.556 179.508 176.870 0.136 0.000 1.071 169 L CA 1.110 56.039 54.840 0.148 0.000 0.745 169 L CB -0.600 41.571 42.059 0.186 0.000 0.892 169 L HN 0.115 nan 8.230 nan 0.000 0.431 170 W N 1.767 123.149 121.300 0.137 0.000 2.304 170 W HA -0.269 4.391 4.660 -0.000 0.000 0.315 170 W C 2.476 179.038 176.519 0.072 0.000 1.233 170 W CA 2.015 59.468 57.345 0.180 0.000 1.261 170 W CB -0.142 29.552 29.460 0.390 0.000 1.150 170 W HN 0.191 nan 8.180 nan 0.000 0.494 171 N N 0.086 119.012 118.700 0.376 0.000 2.216 171 N HA -0.159 4.580 4.740 -0.000 0.000 0.183 171 N C 1.519 176.957 175.510 -0.120 0.000 1.017 171 N CA 1.511 54.677 53.050 0.193 0.000 0.861 171 N CB -0.817 37.811 38.487 0.236 0.000 0.986 171 N HN 0.200 nan 8.380 nan 0.000 0.428 172 E N 1.084 121.167 120.200 -0.196 0.000 2.077 172 E HA -0.043 4.307 4.350 -0.000 0.000 0.193 172 E C 1.834 177.987 176.600 -0.746 0.000 0.989 172 E CA 0.850 56.980 56.400 -0.450 0.000 0.800 172 E CB -0.250 29.133 29.700 -0.529 0.000 0.746 172 E HN 0.332 nan 8.360 nan 0.000 0.452 173 A N 0.748 123.114 122.820 -0.757 0.000 1.930 173 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 173 A C 2.268 179.369 177.584 -0.804 0.000 1.175 173 A CA 1.008 52.563 52.037 -0.804 0.000 0.627 173 A CB -0.546 18.009 19.000 -0.741 0.000 0.815 173 A HN 0.223 nan 8.150 nan 0.000 0.443 174 L N -0.230 120.519 121.223 -0.790 0.000 2.056 174 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 174 L C 2.571 179.312 176.870 -0.215 0.000 1.078 174 L CA 1.719 56.227 54.840 -0.553 0.000 0.749 174 L CB -0.430 41.323 42.059 -0.509 0.000 0.901 174 L HN 0.331 nan 8.230 nan 0.000 0.433 175 R N -0.570 119.809 120.500 -0.202 0.000 2.096 175 R HA -0.222 4.117 4.340 -0.000 0.000 0.240 175 R C 2.091 178.357 176.300 -0.057 0.000 1.139 175 R CA 1.712 57.755 56.100 -0.096 0.000 0.952 175 R CB -0.786 29.456 30.300 -0.097 0.000 0.854 175 R HN 0.475 nan 8.270 nan 0.000 0.436 176 D N 0.024 120.367 120.400 -0.095 0.000 2.084 176 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 176 D C 1.665 178.024 176.300 0.098 0.000 0.990 176 D CA 1.032 55.037 54.000 0.008 0.000 0.826 176 D CB -0.229 40.596 40.800 0.041 0.000 0.971 176 D HN 0.204 nan 8.370 nan 0.000 0.453 177 W N 1.830 123.024 121.300 -0.176 0.000 2.342 177 W HA -0.146 4.514 4.660 0.000 0.000 0.297 177 W C 2.679 179.237 176.519 0.065 0.000 1.213 177 W CA 2.597 59.897 57.345 -0.075 0.000 1.251 177 W CB -0.872 28.482 29.460 -0.177 0.000 1.136 177 W HN 0.135 nan 8.180 nan 0.000 0.526 178 S N -1.334 114.430 115.700 0.107 0.000 2.507 178 S HA 0.022 4.492 4.470 -0.000 0.000 0.235 178 S C 1.886 176.550 174.600 0.106 0.000 0.988 178 S CA 1.135 59.351 58.200 0.027 0.000 0.944 178 S CB -0.644 62.549 63.200 -0.011 0.000 0.762 178 S HN 0.221 nan 8.310 nan 0.000 0.526 179 G N 0.947 109.801 108.800 0.090 0.000 2.762 179 G HA2 0.185 4.145 3.960 -0.000 0.000 0.209 179 G HA3 0.185 4.145 3.960 -0.000 0.000 0.209 179 G C 1.065 175.963 174.900 -0.003 0.000 1.134 179 G CA 0.370 45.501 45.100 0.052 0.000 0.781 179 G HN 0.739 nan 8.290 nan 0.000 0.528 180 S N -0.042 115.677 115.700 0.032 0.000 2.754 180 S HA 0.153 4.623 4.470 -0.000 0.000 0.247 180 S C 1.510 176.096 174.600 -0.024 0.000 1.031 180 S CA -0.272 57.912 58.200 -0.026 0.000 1.014 180 S CB -0.655 62.594 63.200 0.081 0.000 0.918 180 S HN 0.518 nan 8.310 nan 0.000 0.519 181 Y N 1.770 122.040 120.300 -0.049 0.000 2.384 181 Y HA 0.094 4.644 4.550 -0.000 0.000 0.289 181 Y C 1.619 177.537 175.900 0.028 0.000 1.152 181 Y CA 1.109 59.142 58.100 -0.112 0.000 1.258 181 Y CB -0.889 37.139 38.460 -0.721 0.000 0.979 181 Y HN 0.302 nan 8.280 nan 0.000 0.549 182 E N 0.448 120.263 120.200 -0.641 0.000 2.153 182 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 182 E C 1.870 178.437 176.600 -0.055 0.000 0.988 182 E CA 1.892 58.110 56.400 -0.304 0.000 0.811 182 E CB -0.146 29.332 29.700 -0.372 0.000 0.746 182 E HN 0.763 nan 8.360 nan 0.000 0.466 183 T N -2.588 111.955 114.554 -0.017 0.000 2.969 183 T HA 0.421 4.771 4.350 -0.000 0.000 0.250 183 T C 0.565 175.347 174.700 0.136 0.000 1.021 183 T CA -0.012 62.119 62.100 0.052 0.000 1.003 183 T CB 0.560 69.442 68.868 0.023 0.000 1.040 183 T HN 0.099 nan 8.240 nan 0.000 0.492 184 A N 1.297 124.244 122.820 0.211 0.000 2.306 184 A HA 0.707 5.027 4.320 -0.000 0.000 0.330 184 A C -0.903 176.966 177.584 0.475 0.000 1.146 184 A CA -0.668 51.541 52.037 0.287 0.000 0.827 184 A CB 0.663 19.819 19.000 0.260 0.000 1.178 184 A HN 0.610 nan 8.150 nan 0.000 0.490 185 H N 0.275 119.495 119.070 0.250 0.000 2.489 185 H HA 0.497 5.052 4.556 -0.000 0.000 0.343 185 H C -1.753 173.571 175.328 -0.007 0.000 1.086 185 H CA -0.710 55.472 56.048 0.225 0.000 1.198 185 H CB 0.878 30.727 29.762 0.146 0.000 1.490 185 H HN 0.549 nan 8.280 nan 0.000 0.504 186 Y N 5.840 125.365 120.300 -1.292 0.000 2.404 186 Y HA 0.221 4.771 4.550 -0.000 0.000 0.344 186 Y C -0.450 174.836 175.900 -1.023 0.000 0.995 186 Y CA -1.202 56.150 58.100 -1.247 0.000 1.201 186 Y CB 0.421 37.722 38.460 -1.932 0.000 1.151 186 Y HN 0.791 nan 8.280 nan 0.000 0.517 187 M N 8.848 128.113 119.600 -0.559 0.000 2.923 187 M HA 0.245 4.725 4.480 -0.000 0.000 0.311 187 M C -1.080 174.932 176.300 -0.480 0.000 1.376 187 M CA -0.298 54.796 55.300 -0.344 0.000 1.468 187 M CB -0.297 32.307 32.600 0.007 0.000 1.151 187 M HN 0.730 nan 8.290 nan 0.000 0.517 188 L N 2.791 123.443 121.223 -0.953 0.000 2.485 188 L HA 0.119 4.459 4.340 -0.000 0.000 0.275 188 L C 1.288 177.790 176.870 -0.613 0.000 1.207 188 L CA 0.241 54.469 54.840 -1.020 0.000 0.855 188 L CB 0.945 42.177 42.059 -1.378 0.000 1.114 188 L HN 0.806 nan 8.230 nan 0.000 0.485 189 G N 1.890 110.230 108.800 -0.765 0.000 2.880 189 G HA2 0.039 3.998 3.960 -0.000 0.000 0.209 189 G HA3 0.039 3.998 3.960 -0.000 0.000 0.209 189 G C 0.421 174.976 174.900 -0.575 0.000 1.157 189 G CA 0.597 45.029 45.100 -1.113 0.000 0.779 189 G HN 0.584 nan 8.290 nan 0.000 0.539 190 T N -1.794 112.480 114.554 -0.467 0.000 2.681 190 T HA 0.544 4.894 4.350 -0.000 0.000 0.296 190 T C -0.790 173.750 174.700 -0.267 0.000 1.157 190 T CA 0.212 62.099 62.100 -0.356 0.000 1.025 190 T CB 1.290 69.854 68.868 -0.507 0.000 1.441 190 T HN 0.228 nan 8.240 nan 0.000 0.504 191 A N 1.178 123.890 122.820 -0.181 0.000 3.118 191 A HA 0.737 5.057 4.320 -0.000 0.000 0.256 191 A C 0.443 177.962 177.584 -0.108 0.000 1.667 191 A CA 0.271 52.241 52.037 -0.111 0.000 1.338 191 A CB -1.498 17.462 19.000 -0.067 0.000 1.127 191 A HN 1.149 nan 8.150 nan 0.000 0.634 192 A N -0.559 122.170 122.820 -0.152 0.000 2.524 192 A HA 0.987 5.307 4.320 -0.000 0.000 0.289 192 A C 0.381 177.961 177.584 -0.005 0.000 1.248 192 A CA -0.132 51.857 52.037 -0.080 0.000 0.712 192 A CB 0.439 19.328 19.000 -0.185 0.000 1.312 192 A HN 2.337 nan 8.150 nan 0.000 0.441 193 G N -1.334 107.535 108.800 0.116 0.000 2.631 193 G HA2 0.148 4.108 3.960 -0.000 0.000 0.504 193 G HA3 0.148 4.108 3.960 -0.000 0.000 0.504 193 G C -3.242 171.821 174.900 0.273 0.000 1.306 193 G CA -0.274 44.963 45.100 0.228 0.000 0.897 193 G HN 0.934 nan 8.290 nan 0.000 0.520 194 P HA 0.303 nan 4.420 nan 0.000 0.274 194 P C -0.214 177.280 177.300 0.323 0.000 1.231 194 P CA -0.131 63.165 63.100 0.325 0.000 0.790 194 P CB 0.654 32.563 31.700 0.348 0.000 0.951 195 H N 3.847 122.981 119.070 0.107 0.000 2.897 195 H HA 0.063 4.618 4.556 -0.000 0.000 0.347 195 H C -1.504 173.819 175.328 -0.009 0.000 1.068 195 H CA -0.719 55.342 56.048 0.022 0.000 1.426 195 H CB 0.322 30.045 29.762 -0.066 0.000 1.410 195 H HN 0.248 nan 8.280 nan 0.000 0.597 196 P HA -0.004 nan 4.420 nan 0.000 0.259 196 P C 0.214 177.195 177.300 -0.533 0.000 1.530 196 P CA 0.153 62.625 63.100 -1.047 0.000 1.022 196 P CB -0.040 31.025 31.700 -1.058 0.000 1.514 197 Y N 1.584 121.737 120.300 -0.244 0.000 2.165 197 Y HA -0.119 4.430 4.550 -0.000 0.000 0.286 197 Y C -0.256 175.538 175.900 -0.177 0.000 1.155 197 Y CA 2.123 60.099 58.100 -0.206 0.000 1.164 197 Y CB -2.439 35.939 38.460 -0.137 0.000 0.978 197 Y HN 0.195 nan 8.280 nan 0.000 0.513 198 P HA -0.117 nan 4.420 nan 0.000 0.216 198 P C 1.573 178.879 177.300 0.009 0.000 1.153 198 P CA 2.237 65.365 63.100 0.046 0.000 0.848 198 P CB -0.043 31.742 31.700 0.142 0.000 0.787 199 T N -0.747 113.823 114.554 0.027 0.000 2.812 199 T HA -0.033 4.317 4.350 -0.000 0.000 0.264 199 T C 1.753 176.232 174.700 -0.369 0.000 1.042 199 T CA 0.958 63.032 62.100 -0.043 0.000 1.140 199 T CB -0.768 68.100 68.868 0.001 0.000 0.870 199 T HN 0.045 nan 8.240 nan 0.000 0.445 200 I N 0.793 120.941 120.570 -0.703 0.000 2.252 200 I HA -0.115 4.055 4.170 -0.000 0.000 0.245 200 I C 2.381 178.123 176.117 -0.625 0.000 1.102 200 I CA 0.867 61.493 61.300 -1.123 0.000 1.385 200 I CB -0.319 37.021 38.000 -1.100 0.000 1.064 200 I HN 0.083 nan 8.210 nan 0.000 0.414 201 V N 0.975 120.734 119.914 -0.259 0.000 2.515 201 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 201 V C 2.611 178.721 176.094 0.026 0.000 1.058 201 V CA 1.732 64.006 62.300 -0.044 0.000 1.064 201 V CB -0.822 30.991 31.823 -0.016 0.000 0.675 201 V HN 0.432 nan 8.190 nan 0.000 0.461 202 R N 0.280 120.767 120.500 -0.021 0.000 2.073 202 R HA -0.182 4.157 4.340 -0.000 0.000 0.234 202 R C 2.266 178.633 176.300 0.111 0.000 1.134 202 R CA 1.768 57.892 56.100 0.039 0.000 0.952 202 R CB -0.207 30.105 30.300 0.019 0.000 0.850 202 R HN 0.429 nan 8.270 nan 0.000 0.433 203 E N 0.087 120.329 120.200 0.070 0.000 2.153 203 E HA -0.160 4.190 4.350 -0.000 0.000 0.194 203 E C 1.607 178.484 176.600 0.462 0.000 0.988 203 E CA 0.866 57.402 56.400 0.227 0.000 0.811 203 E CB -0.137 29.738 29.700 0.293 0.000 0.746 203 E HN 0.354 nan 8.360 nan 0.000 0.466 204 F N 0.470 120.586 119.950 0.277 0.000 2.811 204 F HA 0.059 4.586 4.527 -0.000 0.000 0.301 204 F C 1.800 177.779 175.800 0.299 0.000 1.151 204 F CA 0.506 58.729 58.000 0.371 0.000 1.412 204 F CB 0.127 39.295 39.000 0.280 0.000 1.113 204 F HN -0.027 nan 8.300 nan 0.000 0.579 205 Q N -0.572 119.449 119.800 0.368 0.000 2.185 205 Q HA 0.090 4.429 4.340 -0.000 0.000 0.234 205 Q C 1.971 178.084 176.000 0.188 0.000 0.819 205 Q CA 0.033 55.988 55.803 0.254 0.000 0.961 205 Q CB 0.402 29.265 28.738 0.208 0.000 1.140 205 Q HN 0.486 nan 8.270 nan 0.000 0.492 206 R N 0.580 121.199 120.500 0.199 0.000 2.280 206 R HA -0.003 4.337 4.340 -0.000 0.000 0.207 206 R C 1.895 178.260 176.300 0.107 0.000 1.043 206 R CA 0.875 57.062 56.100 0.146 0.000 1.006 206 R CB -0.431 29.957 30.300 0.148 0.000 0.885 206 R HN 0.043 nan 8.270 nan 0.000 0.467 207 M N 0.217 119.878 119.600 0.102 0.000 2.460 207 M HA 0.008 4.488 4.480 -0.000 0.000 0.263 207 M C 1.582 177.911 176.300 0.048 0.000 1.071 207 M CA 1.375 56.703 55.300 0.047 0.000 1.096 207 M CB -0.773 31.825 32.600 -0.003 0.000 1.408 207 M HN 0.202 nan 8.290 nan 0.000 0.463 208 I N 1.499 122.115 120.570 0.077 0.000 2.142 208 I HA -0.170 4.000 4.170 -0.000 0.000 0.240 208 I C 2.757 178.936 176.117 0.103 0.000 1.078 208 I CA 1.624 62.975 61.300 0.085 0.000 1.343 208 I CB -1.036 37.019 38.000 0.090 0.000 1.046 208 I HN 0.436 nan 8.210 nan 0.000 0.405 209 G N -0.406 108.465 108.800 0.118 0.000 2.464 209 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.217 209 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.217 209 G C 1.551 176.433 174.900 -0.029 0.000 1.138 209 G CA 0.255 45.452 45.100 0.162 0.000 0.793 209 G HN 0.355 nan 8.290 nan 0.000 0.539 210 E N 0.182 120.355 120.200 -0.045 0.000 2.107 210 E HA -0.051 4.299 4.350 -0.000 0.000 0.191 210 E C 2.382 178.954 176.600 -0.047 0.000 0.982 210 E CA 0.707 57.052 56.400 -0.092 0.000 0.809 210 E CB 0.059 29.735 29.700 -0.040 0.000 0.756 210 E HN 0.534 nan 8.360 nan 0.000 0.459 211 E N -0.280 119.919 120.200 -0.002 0.000 2.072 211 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 211 E C 2.077 178.694 176.600 0.028 0.000 0.985 211 E CA 1.390 57.795 56.400 0.008 0.000 0.801 211 E CB 0.010 29.720 29.700 0.016 0.000 0.750 211 E HN 0.135 nan 8.360 nan 0.000 0.452 212 T N 1.289 115.889 114.554 0.077 0.000 2.720 212 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 212 T C 1.804 176.594 174.700 0.151 0.000 1.037 212 T CA 1.435 63.610 62.100 0.124 0.000 1.144 212 T CB -0.123 68.890 68.868 0.243 0.000 0.864 212 T HN 0.110 nan 8.240 nan 0.000 0.444 213 K N 0.923 121.410 120.400 0.145 0.000 2.026 213 K HA -0.063 4.257 4.320 -0.000 0.000 0.208 213 K C 2.508 179.122 176.600 0.023 0.000 1.048 213 K CA 1.315 57.656 56.287 0.091 0.000 0.929 213 K CB -0.318 32.040 32.500 -0.238 0.000 0.713 213 K HN 0.284 nan 8.250 nan 0.000 0.439 214 A N 0.880 123.692 122.820 -0.013 0.000 1.898 214 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 214 A C 2.013 179.588 177.584 -0.015 0.000 1.181 214 A CA 1.485 53.512 52.037 -0.016 0.000 0.620 214 A CB -0.478 18.510 19.000 -0.020 0.000 0.819 214 A HN 0.470 nan 8.150 nan 0.000 0.442 215 Q N -1.340 118.450 119.800 -0.016 0.000 2.119 215 Q HA -0.071 4.269 4.340 -0.000 0.000 0.201 215 Q C 1.973 177.913 176.000 -0.099 0.000 0.972 215 Q CA 1.331 57.109 55.803 -0.041 0.000 0.847 215 Q CB -0.211 28.508 28.738 -0.033 0.000 0.903 215 Q HN 0.662 nan 8.270 nan 0.000 0.433 216 I N -0.016 120.492 120.570 -0.103 0.000 2.353 216 I HA -0.197 3.973 4.170 -0.000 0.000 0.248 216 I C 1.566 177.621 176.117 -0.103 0.000 1.119 216 I CA 0.854 62.035 61.300 -0.198 0.000 1.417 216 I CB 0.008 37.914 38.000 -0.155 0.000 1.078 216 I HN 0.144 nan 8.210 nan 0.000 0.421 217 L N 0.436 121.639 121.223 -0.034 0.000 2.131 217 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 217 L C 2.099 178.958 176.870 -0.018 0.000 1.092 217 L CA 2.015 56.847 54.840 -0.013 0.000 0.759 217 L CB -1.239 40.822 42.059 0.002 0.000 0.903 217 L HN 0.387 nan 8.230 nan 0.000 0.435 218 D N -0.839 119.546 120.400 -0.025 0.000 2.123 218 D HA -0.158 4.482 4.640 -0.000 0.000 0.200 218 D C 2.045 178.337 176.300 -0.012 0.000 0.976 218 D CA 1.305 55.296 54.000 -0.014 0.000 0.831 218 D CB 0.213 41.005 40.800 -0.013 0.000 0.974 218 D HN 0.209 nan 8.370 nan 0.000 0.469 219 K N -0.548 119.831 120.400 -0.036 0.000 2.211 219 K HA 0.092 4.412 4.320 -0.000 0.000 0.201 219 K C 1.499 178.107 176.600 0.013 0.000 1.052 219 K CA 0.731 57.014 56.287 -0.006 0.000 0.973 219 K CB 0.365 32.863 32.500 -0.003 0.000 0.766 219 K HN 0.087 nan 8.250 nan 0.000 0.466 220 E N -0.976 119.211 120.200 -0.021 0.000 2.485 220 E HA 0.094 4.444 4.350 -0.000 0.000 0.213 220 E C 0.822 177.428 176.600 0.010 0.000 0.923 220 E CA 0.556 56.964 56.400 0.014 0.000 1.054 220 E CB 1.435 31.143 29.700 0.014 0.000 1.077 220 E HN 0.355 nan 8.360 nan 0.000 0.509 221 G N 2.963 111.763 108.800 0.000 0.000 2.148 221 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.254 221 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.254 221 G C 0.283 175.189 174.900 0.009 0.000 0.981 221 G CA 0.897 46.001 45.100 0.006 0.000 0.670 221 G HN 0.347 nan 8.290 nan 0.000 0.528 222 R N -2.144 118.360 120.500 0.008 0.000 2.712 222 R HA 0.728 5.068 4.340 -0.000 0.000 0.272 222 R C -0.868 175.445 176.300 0.022 0.000 1.032 222 R CA -1.322 54.788 56.100 0.017 0.000 0.874 222 R CB 0.502 30.811 30.300 0.016 0.000 1.256 222 R HN 0.106 nan 8.270 nan 0.000 0.468 223 L N 1.980 123.228 121.223 0.042 0.000 2.464 223 L HA 0.396 4.736 4.340 -0.000 0.000 0.264 223 L C -1.856 175.015 176.870 0.002 0.000 1.199 223 L CA -1.843 53.038 54.840 0.069 0.000 0.818 223 L CB -0.340 41.785 42.059 0.109 0.000 1.102 223 L HN 0.657 nan 8.230 nan 0.000 0.473 224 P HA 0.102 nan 4.420 nan 0.000 0.273 224 P C -0.187 177.058 177.300 -0.091 0.000 1.250 224 P CA -0.265 62.782 63.100 -0.088 0.000 0.793 224 P CB 0.731 32.337 31.700 -0.157 0.000 1.011 225 D N -0.824 119.535 120.400 -0.068 0.000 2.213 225 D HA 0.129 4.769 4.640 -0.000 0.000 0.205 225 D C 0.518 176.755 176.300 -0.104 0.000 0.961 225 D CA 1.170 55.130 54.000 -0.067 0.000 0.853 225 D CB 0.270 41.045 40.800 -0.042 0.000 0.967 225 D HN 0.451 nan 8.370 nan 0.000 0.496 226 A N 0.256 123.004 122.820 -0.120 0.000 2.574 226 A HA 0.513 4.833 4.320 -0.000 0.000 0.297 226 A C -0.928 176.562 177.584 -0.156 0.000 1.062 226 A CA -0.741 51.209 52.037 -0.144 0.000 0.686 226 A CB 1.716 20.667 19.000 -0.083 0.000 1.285 226 A HN -0.051 nan 8.150 nan 0.000 0.403 227 V N -0.091 119.706 119.914 -0.194 0.000 2.513 227 V HA 0.893 5.012 4.120 -0.000 0.000 0.299 227 V C -0.632 175.491 176.094 0.048 0.000 1.035 227 V CA -0.620 61.618 62.300 -0.102 0.000 0.889 227 V CB 0.921 32.633 31.823 -0.185 0.000 0.988 227 V HN 0.655 nan 8.190 nan 0.000 0.440 228 I N 4.295 124.920 120.570 0.090 0.000 2.509 228 I HA 0.923 5.093 4.170 -0.000 0.000 0.293 228 I C 0.238 176.421 176.117 0.110 0.000 1.020 228 I CA -0.557 60.817 61.300 0.124 0.000 1.088 228 I CB 1.937 40.001 38.000 0.107 0.000 1.267 228 I HN 1.035 nan 8.210 nan 0.000 0.430 229 A N 3.866 126.740 122.820 0.089 0.000 2.572 229 A HA 0.721 5.041 4.320 -0.000 0.000 0.295 229 A C -0.514 177.040 177.584 -0.050 0.000 1.072 229 A CA -0.728 51.294 52.037 -0.026 0.000 0.691 229 A CB 1.093 19.990 19.000 -0.172 0.000 1.291 229 A HN 0.941 nan 8.150 nan 0.000 0.404 230 C N 0.277 119.540 119.300 -0.063 0.000 2.595 230 C HA 0.772 5.232 4.460 -0.000 0.000 0.384 230 C C 0.125 175.030 174.990 -0.141 0.000 1.289 230 C CA -0.580 58.398 59.018 -0.067 0.000 2.372 230 C CB -0.100 27.613 27.740 -0.045 0.000 2.593 230 C HN 0.673 nan 8.230 nan 0.000 0.639 231 V N 3.522 123.353 119.914 -0.138 0.000 2.357 231 V HA 0.562 4.682 4.120 -0.000 0.000 0.281 231 V C 0.829 176.833 176.094 -0.151 0.000 1.015 231 V CA 0.709 62.898 62.300 -0.186 0.000 0.827 231 V CB 0.753 32.452 31.823 -0.206 0.000 1.018 231 V HN 1.270 nan 8.190 nan 0.000 0.432 232 G N 3.182 111.901 108.800 -0.134 0.000 2.692 232 G HA2 0.238 4.198 3.960 -0.000 0.000 0.209 232 G HA3 0.238 4.198 3.960 -0.000 0.000 0.209 232 G C 1.196 176.072 174.900 -0.039 0.000 1.166 232 G CA 0.924 45.974 45.100 -0.083 0.000 0.844 232 G HN 0.802 nan 8.290 nan 0.000 0.596 233 G N -1.239 107.483 108.800 -0.130 0.000 2.781 233 G HA2 0.406 4.366 3.960 -0.000 0.000 0.208 233 G HA3 0.406 4.366 3.960 -0.000 0.000 0.208 233 G C 1.035 175.842 174.900 -0.155 0.000 1.099 233 G CA 0.793 45.750 45.100 -0.238 0.000 0.776 233 G HN 1.584 nan 8.290 nan 0.000 0.532 234 G N 0.148 108.860 108.800 -0.146 0.000 2.192 234 G HA2 -0.222 3.737 3.960 -0.000 0.000 0.193 234 G HA3 -0.222 3.737 3.960 -0.000 0.000 0.193 234 G C 1.468 176.400 174.900 0.053 0.000 0.999 234 G CA 1.008 46.064 45.100 -0.073 0.000 0.659 234 G HN 1.173 nan 8.290 nan 0.000 0.503 235 S N 1.055 116.738 115.700 -0.028 0.000 2.377 235 S HA -0.077 4.393 4.470 -0.000 0.000 0.223 235 S C 2.012 176.598 174.600 -0.025 0.000 1.030 235 S CA 1.677 59.889 58.200 0.020 0.000 0.970 235 S CB -0.536 62.709 63.200 0.076 0.000 0.830 235 S HN 1.042 nan 8.310 nan 0.000 0.473 236 N N 2.828 121.397 118.700 -0.218 0.000 2.188 236 N HA 0.056 4.796 4.740 -0.000 0.000 0.184 236 N C 1.773 177.099 175.510 -0.306 0.000 1.018 236 N CA 1.161 53.934 53.050 -0.461 0.000 0.858 236 N CB -0.601 37.264 38.487 -1.036 0.000 0.989 236 N HN 0.480 nan 8.380 nan 0.000 0.426 237 A N 0.632 123.250 122.820 -0.335 0.000 1.873 237 A HA 0.006 4.326 4.320 -0.000 0.000 0.215 237 A C 2.218 179.422 177.584 -0.634 0.000 1.186 237 A CA 1.117 52.804 52.037 -0.583 0.000 0.616 237 A CB -0.804 17.820 19.000 -0.628 0.000 0.823 237 A HN 0.353 nan 8.150 nan 0.000 0.442 238 I N 0.240 120.708 120.570 -0.170 0.000 2.614 238 I HA -0.055 4.115 4.170 -0.000 0.000 0.258 238 I C 2.229 178.330 176.117 -0.028 0.000 1.189 238 I CA 1.102 62.329 61.300 -0.121 0.000 1.462 238 I CB -0.444 37.473 38.000 -0.138 0.000 1.092 238 I HN 0.238 nan 8.210 nan 0.000 0.442 239 G N 0.188 108.973 108.800 -0.025 0.000 2.418 239 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.217 239 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.217 239 G C 1.599 176.549 174.900 0.083 0.000 1.158 239 G CA 1.102 46.234 45.100 0.053 0.000 0.771 239 G HN 0.384 nan 8.290 nan 0.000 0.545 240 M N -0.071 119.552 119.600 0.038 0.000 2.156 240 M HA 0.216 4.695 4.480 -0.000 0.000 0.264 240 M C 1.948 178.503 176.300 0.424 0.000 1.067 240 M CA 1.010 56.416 55.300 0.177 0.000 1.131 240 M CB -0.489 32.162 32.600 0.085 0.000 1.368 240 M HN 0.110 nan 8.290 nan 0.000 0.416 241 F N 0.360 120.427 119.950 0.195 0.000 2.259 241 F HA 0.165 4.691 4.527 -0.000 0.000 0.298 241 F C 2.520 178.453 175.800 0.223 0.000 1.088 241 F CA 0.615 58.750 58.000 0.224 0.000 1.358 241 F CB -1.987 37.100 39.000 0.145 0.000 1.040 241 F HN 0.267 nan 8.300 nan 0.000 0.505 242 A N 0.197 123.221 122.820 0.340 0.000 1.873 242 A HA -0.281 4.038 4.320 -0.000 0.000 0.218 242 A C 1.975 179.643 177.584 0.141 0.000 1.193 242 A CA 2.284 54.447 52.037 0.210 0.000 0.629 242 A CB -1.175 17.913 19.000 0.146 0.000 0.826 242 A HN 0.279 nan 8.150 nan 0.000 0.447 243 D N -2.080 118.348 120.400 0.048 0.000 2.351 243 D HA -0.044 4.596 4.640 -0.000 0.000 0.216 243 D C 0.791 176.964 176.300 -0.211 0.000 0.968 243 D CA 0.764 54.682 54.000 -0.136 0.000 0.899 243 D CB -0.177 40.433 40.800 -0.317 0.000 0.907 243 D HN 0.442 nan 8.370 nan 0.000 0.514 244 F N -0.650 119.350 119.950 0.083 0.000 2.678 244 F HA 0.327 4.854 4.527 -0.000 0.000 0.305 244 F C 1.738 177.552 175.800 0.023 0.000 1.090 244 F CA -0.307 57.719 58.000 0.043 0.000 1.272 244 F CB 0.040 39.061 39.000 0.034 0.000 1.060 244 F HN -0.050 nan 8.300 nan 0.000 0.576 245 I N 0.446 121.129 120.570 0.188 0.000 2.264 245 I HA -0.342 3.828 4.170 -0.000 0.000 0.248 245 I C 1.424 177.597 176.117 0.094 0.000 1.111 245 I CA 1.307 62.682 61.300 0.126 0.000 1.382 245 I CB -0.193 37.889 38.000 0.137 0.000 1.060 245 I HN 0.141 nan 8.210 nan 0.000 0.418 246 N N 0.196 118.949 118.700 0.087 0.000 2.398 246 N HA -0.014 4.726 4.740 -0.000 0.000 0.188 246 N C -0.215 175.335 175.510 0.067 0.000 1.122 246 N CA 0.553 53.644 53.050 0.068 0.000 0.866 246 N CB -0.111 38.409 38.487 0.055 0.000 0.970 246 N HN 0.271 nan 8.380 nan 0.000 0.462 247 D N 0.789 121.247 120.400 0.097 0.000 2.494 247 D HA 0.040 4.680 4.640 -0.000 0.000 0.217 247 D C 1.181 177.525 176.300 0.073 0.000 1.153 247 D CA 0.075 54.136 54.000 0.102 0.000 0.954 247 D CB 0.739 41.652 40.800 0.188 0.000 1.034 247 D HN 0.227 nan 8.370 nan 0.000 0.518 248 T N -2.036 112.543 114.554 0.043 0.000 2.977 248 T HA -0.186 4.164 4.350 -0.000 0.000 0.271 248 T C 1.834 176.536 174.700 0.002 0.000 1.105 248 T CA 0.982 63.093 62.100 0.018 0.000 1.116 248 T CB -0.041 68.835 68.868 0.014 0.000 0.878 248 T HN 0.213 nan 8.240 nan 0.000 0.509 249 S N 0.422 116.127 115.700 0.009 0.000 2.515 249 S HA 0.146 4.616 4.470 -0.000 0.000 0.231 249 S C 0.626 175.209 174.600 -0.029 0.000 0.987 249 S CA -0.384 57.812 58.200 -0.007 0.000 0.936 249 S CB -0.566 62.635 63.200 0.002 0.000 0.766 249 S HN 0.385 nan 8.310 nan 0.000 0.528 250 V N 2.417 122.310 119.914 -0.034 0.000 2.406 250 V HA 0.617 4.737 4.120 -0.000 0.000 0.272 250 V C 1.057 177.062 176.094 -0.148 0.000 1.043 250 V CA -0.473 61.764 62.300 -0.104 0.000 0.915 250 V CB 0.608 32.358 31.823 -0.122 0.000 0.988 250 V HN 0.436 nan 8.190 nan 0.000 0.466 251 G N 4.977 113.679 108.800 -0.164 0.000 2.467 251 G HA2 0.546 4.506 3.960 -0.000 0.000 0.257 251 G HA3 0.546 4.506 3.960 -0.000 0.000 0.257 251 G C -0.699 174.020 174.900 -0.302 0.000 1.227 251 G CA -0.498 44.486 45.100 -0.194 0.000 0.835 251 G HN 0.623 nan 8.290 nan 0.000 0.556 252 L N 1.976 122.944 121.223 -0.426 0.000 2.343 252 L HA 0.486 4.826 4.340 -0.000 0.000 0.278 252 L C -0.471 176.010 176.870 -0.648 0.000 0.996 252 L CA -0.499 53.866 54.840 -0.792 0.000 0.831 252 L CB 1.758 43.031 42.059 -1.310 0.000 1.232 252 L HN 0.312 nan 8.230 nan 0.000 0.413 253 I N 2.434 122.788 120.570 -0.360 0.000 2.418 253 I HA 0.481 4.650 4.170 -0.000 0.000 0.287 253 I C 0.400 176.503 176.117 -0.024 0.000 1.008 253 I CA -0.426 60.730 61.300 -0.240 0.000 1.104 253 I CB 2.077 40.000 38.000 -0.130 0.000 1.264 253 I HN 0.618 nan 8.210 nan 0.000 0.438 254 G N 5.516 114.160 108.800 -0.260 0.000 2.372 254 G HA2 0.594 4.554 3.960 -0.000 0.000 0.323 254 G HA3 0.594 4.554 3.960 -0.000 0.000 0.323 254 G C -0.861 174.016 174.900 -0.038 0.000 1.152 254 G CA -0.355 44.706 45.100 -0.064 0.000 0.906 254 G HN 0.331 nan 8.290 nan 0.000 0.460 255 V N 2.999 122.905 119.914 -0.013 0.000 2.350 255 V HA 0.306 4.426 4.120 -0.000 0.000 0.285 255 V C 0.063 176.152 176.094 -0.008 0.000 1.014 255 V CA -0.727 61.561 62.300 -0.021 0.000 0.831 255 V CB 1.033 32.859 31.823 0.005 0.000 1.000 255 V HN 0.790 nan 8.190 nan 0.000 0.433 256 E N 6.331 126.536 120.200 0.008 0.000 2.283 256 E HA 0.381 4.730 4.350 -0.000 0.000 0.267 256 E C -2.463 174.117 176.600 -0.034 0.000 1.045 256 E CA -1.958 54.426 56.400 -0.027 0.000 0.884 256 E CB 1.500 31.206 29.700 0.010 0.000 1.106 256 E HN 0.429 nan 8.360 nan 0.000 0.408 257 P HA 0.040 nan 4.420 nan 0.000 0.281 257 P C -0.041 177.288 177.300 0.047 0.000 1.252 257 P CA -0.059 62.978 63.100 -0.106 0.000 0.778 257 P CB 1.157 32.671 31.700 -0.309 0.000 0.895 258 G N 2.090 110.960 108.800 0.117 0.000 3.042 258 G HA2 0.308 4.268 3.960 -0.000 0.000 0.212 258 G HA3 0.308 4.268 3.960 -0.000 0.000 0.212 258 G C 0.922 175.918 174.900 0.160 0.000 1.166 258 G CA 0.480 45.645 45.100 0.109 0.000 0.767 258 G HN 0.831 nan 8.290 nan 0.000 0.546 259 G N 0.712 109.587 108.800 0.126 0.000 2.591 259 G HA2 -0.387 3.572 3.960 -0.000 0.000 0.298 259 G HA3 -0.387 3.572 3.960 -0.000 0.000 0.298 259 G C 0.761 175.803 174.900 0.237 0.000 1.195 259 G CA 0.715 45.892 45.100 0.130 0.000 0.989 259 G HN 0.541 nan 8.290 nan 0.000 0.551 260 H N 1.693 120.974 119.070 0.351 0.000 2.547 260 H HA 0.397 4.953 4.556 -0.000 0.000 0.272 260 H C 1.390 176.786 175.328 0.114 0.000 0.989 260 H CA 0.702 56.856 56.048 0.176 0.000 1.214 260 H CB 0.100 29.906 29.762 0.073 0.000 1.389 260 H HN 1.483 nan 8.280 nan 0.000 0.577 261 G N -0.111 108.825 108.800 0.226 0.000 2.521 261 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.589 261 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.589 261 G C 0.177 175.119 174.900 0.071 0.000 1.501 261 G CA -0.645 44.524 45.100 0.116 0.000 0.887 261 G HN -0.007 nan 8.290 nan 0.000 0.654 262 I N 1.531 122.062 120.570 -0.064 0.000 2.194 262 I HA -0.190 3.980 4.170 -0.000 0.000 0.246 262 I C 2.905 178.972 176.117 -0.083 0.000 1.093 262 I CA 2.393 63.549 61.300 -0.239 0.000 1.355 262 I CB -0.901 36.768 38.000 -0.552 0.000 1.046 262 I HN 0.865 nan 8.210 nan 0.000 0.413 263 E N 1.365 121.539 120.200 -0.044 0.000 2.209 263 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 263 E C 1.813 178.434 176.600 0.036 0.000 0.993 263 E CA 2.056 58.453 56.400 -0.006 0.000 0.819 263 E CB -1.238 28.460 29.700 -0.003 0.000 0.745 263 E HN 0.626 nan 8.360 nan 0.000 0.477 264 T N -3.304 111.292 114.554 0.069 0.000 3.055 264 T HA 0.257 4.607 4.350 -0.000 0.000 0.265 264 T C 1.706 176.459 174.700 0.090 0.000 1.111 264 T CA 1.293 63.438 62.100 0.075 0.000 1.118 264 T CB -0.170 68.760 68.868 0.103 0.000 0.909 264 T HN 0.437 nan 8.240 nan 0.000 0.501 265 G N 1.547 110.435 108.800 0.147 0.000 2.284 265 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.247 265 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.247 265 G C 0.025 174.944 174.900 0.032 0.000 1.012 265 G CA 0.145 45.310 45.100 0.109 0.000 0.618 265 G HN 0.649 nan 8.290 nan 0.000 0.521 266 E N 2.217 122.478 120.200 0.101 0.000 1.924 266 E HA 0.455 4.805 4.350 -0.000 0.000 0.261 266 E C 0.614 177.341 176.600 0.211 0.000 1.088 266 E CA -0.193 56.252 56.400 0.074 0.000 0.909 266 E CB 0.046 29.770 29.700 0.042 0.000 1.112 266 E HN 0.823 nan 8.360 nan 0.000 0.425 267 H N -1.073 118.073 119.070 0.125 0.000 3.038 267 H HA 0.646 5.202 4.556 -0.000 0.000 0.289 267 H C -0.257 175.088 175.328 0.029 0.000 1.510 267 H CA -1.380 54.716 56.048 0.080 0.000 1.227 267 H CB 1.477 31.262 29.762 0.038 0.000 1.880 267 H HN 0.282 nan 8.280 nan 0.000 0.594 268 G N -0.521 108.399 108.800 0.200 0.000 4.849 268 G HA2 0.492 4.451 3.960 -0.000 0.000 0.247 268 G HA3 0.492 4.451 3.960 -0.000 0.000 0.247 268 G C -0.549 174.450 174.900 0.165 0.000 1.128 268 G CA 0.212 45.360 45.100 0.081 0.000 0.864 268 G HN 0.758 nan 8.290 nan 0.000 0.567 269 A N 1.621 124.699 122.820 0.430 0.000 3.165 269 A HA 0.685 5.005 4.320 -0.000 0.000 0.331 269 A C -1.154 176.547 177.584 0.195 0.000 1.034 269 A CA -1.257 50.911 52.037 0.217 0.000 0.906 269 A CB 1.030 20.133 19.000 0.171 0.000 1.054 269 A HN 0.163 nan 8.150 nan 0.000 0.484 270 P HA -0.145 nan 4.420 nan 0.000 0.219 270 P C 1.604 178.877 177.300 -0.045 0.000 1.150 270 P CA 0.465 63.593 63.100 0.046 0.000 0.814 270 P CB 0.234 31.922 31.700 -0.021 0.000 0.787 271 L N 0.283 121.438 121.223 -0.113 0.000 1.989 271 L HA -0.132 4.207 4.340 -0.000 0.000 0.211 271 L C 1.907 178.646 176.870 -0.220 0.000 1.071 271 L CA 2.227 56.936 54.840 -0.218 0.000 0.749 271 L CB -1.194 40.654 42.059 -0.352 0.000 0.890 271 L HN -0.173 nan 8.230 nan 0.000 0.431 272 K N -1.661 118.584 120.400 -0.258 0.000 2.352 272 K HA 0.138 4.458 4.320 -0.000 0.000 0.194 272 K C 0.916 177.109 176.600 -0.678 0.000 1.038 272 K CA 0.493 56.508 56.287 -0.454 0.000 1.023 272 K CB 0.097 32.249 32.500 -0.580 0.000 0.840 272 K HN 0.517 nan 8.250 nan 0.000 0.519 273 H N -0.884 118.167 119.070 -0.030 0.000 2.767 273 H HA 0.299 4.855 4.556 -0.000 0.000 0.260 273 H C 0.736 176.101 175.328 0.062 0.000 1.172 273 H CA -0.020 56.022 56.048 -0.009 0.000 1.048 273 H CB 1.019 30.708 29.762 -0.123 0.000 1.697 273 H HN 0.089 nan 8.280 nan 0.000 0.606 274 G N 0.317 109.162 108.800 0.076 0.000 3.119 274 G HA2 0.559 4.519 3.960 -0.000 0.000 0.206 274 G HA3 0.559 4.519 3.960 -0.000 0.000 0.206 274 G C -0.729 174.195 174.900 0.040 0.000 1.313 274 G CA -0.725 44.422 45.100 0.077 0.000 1.010 274 G HN 0.148 nan 8.290 nan 0.000 0.578 275 R N -1.096 119.424 120.500 0.032 0.000 2.651 275 R HA 0.477 4.816 4.340 -0.000 0.000 0.278 275 R C -0.934 175.395 176.300 0.048 0.000 1.010 275 R CA -0.601 55.522 56.100 0.039 0.000 0.896 275 R CB 2.148 32.467 30.300 0.031 0.000 1.211 275 R HN 0.374 nan 8.270 nan 0.000 0.456 276 V N 3.235 123.199 119.914 0.084 0.000 2.644 276 V HA 0.256 4.376 4.120 -0.000 0.000 0.305 276 V C 0.942 177.070 176.094 0.057 0.000 1.053 276 V CA 1.213 63.583 62.300 0.116 0.000 1.186 276 V CB 0.538 32.472 31.823 0.184 0.000 0.895 276 V HN 0.941 nan 8.190 nan 0.000 0.490 277 G N 4.282 113.110 108.800 0.048 0.000 2.788 277 G HA2 0.760 4.720 3.960 -0.000 0.000 0.293 277 G HA3 0.760 4.720 3.960 -0.000 0.000 0.293 277 G C -1.387 173.496 174.900 -0.028 0.000 1.392 277 G CA -0.833 44.266 45.100 -0.002 0.000 0.810 277 G HN 0.560 nan 8.290 nan 0.000 0.508 278 I N 0.753 121.279 120.570 -0.074 0.000 2.468 278 I HA 0.508 4.677 4.170 -0.000 0.000 0.284 278 I C -1.355 174.751 176.117 -0.019 0.000 1.038 278 I CA -0.517 60.680 61.300 -0.171 0.000 1.083 278 I CB 1.685 39.458 38.000 -0.379 0.000 1.223 278 I HN 0.540 nan 8.210 nan 0.000 0.443 279 Y N 5.874 126.054 120.300 -0.199 0.000 2.774 279 Y HA 0.343 4.893 4.550 -0.000 0.000 0.346 279 Y C -0.563 175.125 175.900 -0.353 0.000 1.222 279 Y CA -1.260 56.632 58.100 -0.347 0.000 1.088 279 Y CB 0.947 39.078 38.460 -0.548 0.000 1.354 279 Y HN 0.441 nan 8.280 nan 0.000 0.455 280 F N 1.564 120.640 119.950 -1.456 0.000 3.034 280 F HA -0.125 4.401 4.527 -0.000 0.000 0.286 280 F C 1.363 176.925 175.800 -0.396 0.000 0.804 280 F CA 1.719 58.950 58.000 -1.282 0.000 1.161 280 F CB -1.657 36.840 39.000 -0.838 0.000 1.317 280 F HN 1.310 nan 8.300 nan 0.000 0.453 281 G N -0.299 108.464 108.800 -0.062 0.000 2.153 281 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.252 281 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.252 281 G C 0.149 175.234 174.900 0.309 0.000 0.994 281 G CA 0.720 45.959 45.100 0.232 0.000 0.698 281 G HN 1.016 nan 8.290 nan 0.000 0.521 282 M N -2.655 117.090 119.600 0.243 0.000 2.755 282 M HA 0.783 5.263 4.480 -0.000 0.000 0.273 282 M C -0.860 175.534 176.300 0.157 0.000 1.278 282 M CA -1.273 54.206 55.300 0.299 0.000 0.819 282 M CB 1.709 34.448 32.600 0.231 0.000 1.694 282 M HN 0.029 nan 8.290 nan 0.000 0.460 283 K N 1.118 121.647 120.400 0.216 0.000 2.339 283 K HA 0.842 5.161 4.320 -0.000 0.000 0.264 283 K C -1.737 175.056 176.600 0.322 0.000 0.986 283 K CA -0.211 56.164 56.287 0.147 0.000 0.866 283 K CB 1.523 34.133 32.500 0.183 0.000 1.103 283 K HN 0.880 nan 8.250 nan 0.000 0.441 284 A N 4.475 127.446 122.820 0.252 0.000 2.599 284 A HA 0.621 4.941 4.320 -0.000 0.000 0.290 284 A C -2.961 174.696 177.584 0.123 0.000 1.101 284 A CA -1.510 50.658 52.037 0.219 0.000 0.674 284 A CB 1.315 20.391 19.000 0.126 0.000 1.277 284 A HN 0.554 nan 8.150 nan 0.000 0.419 285 P HA 0.393 nan 4.420 nan 0.000 0.268 285 P C -0.565 176.731 177.300 -0.007 0.000 1.204 285 P CA 0.460 63.558 63.100 -0.005 0.000 0.768 285 P CB 0.372 32.018 31.700 -0.091 0.000 0.842 286 M N 0.303 119.906 119.600 0.004 0.000 2.622 286 M HA 0.568 5.048 4.480 -0.000 0.000 0.276 286 M C -0.899 175.391 176.300 -0.017 0.000 1.265 286 M CA -1.261 54.032 55.300 -0.013 0.000 0.850 286 M CB 1.633 34.244 32.600 0.018 0.000 1.720 286 M HN -0.095 nan 8.290 nan 0.000 0.465 287 M N 2.923 122.500 119.600 -0.039 0.000 2.188 287 M HA 0.346 4.826 4.480 -0.000 0.000 0.354 287 M C -0.515 175.750 176.300 -0.058 0.000 1.342 287 M CA 0.530 55.804 55.300 -0.042 0.000 1.117 287 M CB 0.151 32.703 32.600 -0.080 0.000 1.670 287 M HN 0.794 nan 8.290 nan 0.000 0.466 288 Q N 1.079 120.850 119.800 -0.048 0.000 2.575 288 Q HA 0.640 4.980 4.340 -0.000 0.000 0.290 288 Q C -0.790 175.180 176.000 -0.050 0.000 0.963 288 Q CA -1.045 54.717 55.803 -0.068 0.000 0.783 288 Q CB 1.118 29.811 28.738 -0.074 0.000 1.467 288 Q HN 0.654 nan 8.270 nan 0.000 0.402 289 T N -2.016 112.503 114.554 -0.058 0.000 2.770 289 T HA 0.550 4.899 4.350 -0.000 0.000 0.281 289 T C 1.194 175.875 174.700 -0.031 0.000 0.981 289 T CA -0.061 62.015 62.100 -0.040 0.000 0.955 289 T CB 0.835 69.677 68.868 -0.044 0.000 1.060 289 T HN 0.799 nan 8.240 nan 0.000 0.531 290 A N -0.007 122.801 122.820 -0.021 0.000 2.015 290 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 290 A C 1.870 179.442 177.584 -0.021 0.000 1.163 290 A CA 1.308 53.336 52.037 -0.014 0.000 0.646 290 A CB -0.899 18.096 19.000 -0.008 0.000 0.806 290 A HN 0.835 nan 8.150 nan 0.000 0.448 291 D N -1.220 119.163 120.400 -0.028 0.000 2.349 291 D HA 0.231 4.870 4.640 -0.000 0.000 0.224 291 D C 1.363 177.637 176.300 -0.044 0.000 1.029 291 D CA 1.122 55.103 54.000 -0.032 0.000 0.879 291 D CB 0.006 40.786 40.800 -0.033 0.000 0.906 291 D HN 0.570 nan 8.370 nan 0.000 0.528 292 G N 0.656 109.425 108.800 -0.052 0.000 2.136 292 G HA2 -0.250 3.709 3.960 -0.000 0.000 0.242 292 G HA3 -0.250 3.709 3.960 -0.000 0.000 0.242 292 G C 0.132 174.967 174.900 -0.108 0.000 0.989 292 G CA -0.255 44.802 45.100 -0.071 0.000 0.682 292 G HN 0.189 nan 8.290 nan 0.000 0.522 293 Q N 0.270 120.006 119.800 -0.106 0.000 2.288 293 Q HA 0.455 4.795 4.340 -0.000 0.000 0.254 293 Q C 0.958 176.853 176.000 -0.174 0.000 0.932 293 Q CA -0.415 55.303 55.803 -0.141 0.000 0.902 293 Q CB 1.266 29.938 28.738 -0.109 0.000 1.203 293 Q HN 0.393 nan 8.270 nan 0.000 0.415 294 I N 1.710 122.119 120.570 -0.269 0.000 2.529 294 I HA 0.139 4.309 4.170 -0.000 0.000 0.284 294 I C 0.912 176.920 176.117 -0.181 0.000 1.082 294 I CA 0.237 61.368 61.300 -0.281 0.000 1.406 294 I CB 0.216 37.903 38.000 -0.522 0.000 1.405 294 I HN 0.520 nan 8.210 nan 0.000 0.548 295 E N 3.819 123.942 120.200 -0.127 0.000 2.285 295 E HA 0.323 4.673 4.350 -0.000 0.000 0.254 295 E C -0.397 176.162 176.600 -0.068 0.000 1.011 295 E CA -0.761 55.586 56.400 -0.089 0.000 0.873 295 E CB 1.579 31.230 29.700 -0.082 0.000 1.229 295 E HN 0.637 nan 8.360 nan 0.000 0.422 296 E N -0.222 119.946 120.200 -0.053 0.000 2.319 296 E HA 0.378 4.728 4.350 -0.000 0.000 0.268 296 E C -0.882 175.681 176.600 -0.061 0.000 1.050 296 E CA -0.628 55.751 56.400 -0.035 0.000 0.878 296 E CB 1.449 31.148 29.700 -0.001 0.000 1.066 296 E HN 0.031 nan 8.360 nan 0.000 0.406 297 S N 1.119 116.785 115.700 -0.057 0.000 2.508 297 S HA 0.239 4.708 4.470 -0.000 0.000 0.284 297 S C -1.413 173.177 174.600 -0.018 0.000 1.192 297 S CA -0.595 57.563 58.200 -0.069 0.000 1.070 297 S CB 0.292 63.444 63.200 -0.080 0.000 1.004 297 S HN 0.497 nan 8.310 nan 0.000 0.493 298 Y N 2.393 122.625 120.300 -0.113 0.000 2.429 298 Y HA 0.692 5.242 4.550 -0.000 0.000 0.342 298 Y C -0.284 175.558 175.900 -0.097 0.000 1.004 298 Y CA -0.453 57.583 58.100 -0.107 0.000 1.075 298 Y CB 1.469 39.846 38.460 -0.138 0.000 1.214 298 Y HN 0.567 nan 8.280 nan 0.000 0.455 299 S N 5.221 120.044 115.700 -1.462 0.000 2.537 299 S HA 0.269 4.739 4.470 -0.000 0.000 0.271 299 S C 0.066 174.079 174.600 -0.978 0.000 1.148 299 S CA -0.595 56.898 58.200 -1.179 0.000 0.868 299 S CB 1.049 63.960 63.200 -0.482 0.000 1.115 299 S HN 0.916 nan 8.310 nan 0.000 0.461 300 I N 3.685 123.953 120.570 -0.502 0.000 2.335 300 I HA 0.016 4.186 4.170 -0.000 0.000 0.251 300 I C 0.695 176.767 176.117 -0.076 0.000 1.129 300 I CA 1.577 62.805 61.300 -0.120 0.000 1.402 300 I CB -0.161 37.852 38.000 0.021 0.000 1.069 300 I HN 0.608 nan 8.210 nan 0.000 0.424 301 S N 0.826 116.492 115.700 -0.056 0.000 2.438 301 S HA 0.617 5.086 4.470 -0.000 0.000 0.293 301 S C 1.148 175.694 174.600 -0.088 0.000 1.141 301 S CA -0.291 57.892 58.200 -0.028 0.000 1.080 301 S CB 1.405 64.619 63.200 0.022 0.000 0.978 301 S HN 0.380 nan 8.310 nan 0.000 0.479 302 A N 3.654 126.448 122.820 -0.043 0.000 2.019 302 A HA 0.092 4.412 4.320 -0.000 0.000 0.219 302 A C 2.065 179.638 177.584 -0.020 0.000 1.164 302 A CA 1.465 53.486 52.037 -0.027 0.000 0.644 302 A CB -1.211 17.793 19.000 0.006 0.000 0.805 302 A HN 0.984 nan 8.150 nan 0.000 0.449 303 G N -0.823 107.969 108.800 -0.015 0.000 2.598 303 G HA2 0.087 4.047 3.960 -0.000 0.000 0.215 303 G HA3 0.087 4.047 3.960 -0.000 0.000 0.215 303 G C 1.084 175.962 174.900 -0.038 0.000 1.131 303 G CA 0.580 45.675 45.100 -0.008 0.000 0.785 303 G HN 0.460 nan 8.290 nan 0.000 0.539 304 L N 1.268 122.439 121.223 -0.086 0.000 2.741 304 L HA 0.185 4.525 4.340 -0.000 0.000 0.237 304 L C 0.985 177.800 176.870 -0.091 0.000 1.178 304 L CA -0.010 54.757 54.840 -0.122 0.000 0.973 304 L CB 0.373 42.281 42.059 -0.251 0.000 1.255 304 L HN 0.163 nan 8.230 nan 0.000 0.498 305 D N -0.688 119.682 120.400 -0.050 0.000 2.336 305 D HA -0.103 4.536 4.640 -0.000 0.000 0.228 305 D C 0.466 176.778 176.300 0.020 0.000 1.120 305 D CA -0.514 53.465 54.000 -0.035 0.000 0.839 305 D CB -0.158 40.627 40.800 -0.025 0.000 0.932 305 D HN 0.028 nan 8.370 nan 0.000 0.509 306 F N 2.848 122.715 119.950 -0.139 0.000 2.541 306 F HA 0.204 4.731 4.527 -0.000 0.000 0.378 306 F C -1.654 174.032 175.800 -0.189 0.000 1.068 306 F CA -2.483 55.391 58.000 -0.210 0.000 1.199 306 F CB 0.991 39.830 39.000 -0.267 0.000 1.091 306 F HN -0.148 nan 8.300 nan 0.000 0.555 307 P HA 0.051 nan 4.420 nan 0.000 0.255 307 P C -0.197 176.859 177.300 -0.406 0.000 1.357 307 P CA 0.414 63.291 63.100 -0.371 0.000 0.839 307 P CB 0.425 32.015 31.700 -0.184 0.000 1.356 308 S N -1.335 113.907 115.700 -0.763 0.000 3.132 308 S HA 0.730 5.200 4.470 -0.000 0.000 0.322 308 S C -1.300 173.252 174.600 -0.080 0.000 1.124 308 S CA -0.622 57.354 58.200 -0.373 0.000 0.906 308 S CB 1.343 64.369 63.200 -0.291 0.000 1.349 308 S HN -0.102 nan 8.310 nan 0.000 0.686 309 V N 0.122 120.079 119.914 0.072 0.000 3.167 309 V HA 0.687 4.807 4.120 -0.000 0.000 0.293 309 V C 0.057 176.194 176.094 0.072 0.000 1.379 309 V CA 0.023 62.375 62.300 0.087 0.000 1.019 309 V CB 1.223 32.998 31.823 -0.080 0.000 1.115 309 V HN 1.248 nan 8.190 nan 0.000 0.442 310 G N 4.700 113.539 108.800 0.065 0.000 2.391 310 G HA2 0.297 4.257 3.960 -0.000 0.000 0.234 310 G HA3 0.297 4.257 3.960 -0.000 0.000 0.234 310 G C -1.307 173.570 174.900 -0.039 0.000 1.284 310 G CA 0.069 45.190 45.100 0.034 0.000 0.873 310 G HN 0.718 nan 8.290 nan 0.000 0.549 311 P HA -0.147 nan 4.420 nan 0.000 0.219 311 P C 1.385 178.573 177.300 -0.188 0.000 1.150 311 P CA 1.048 64.137 63.100 -0.017 0.000 0.814 311 P CB 0.270 32.101 31.700 0.218 0.000 0.787 312 Q N -1.214 118.210 119.800 -0.628 0.000 2.230 312 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 312 Q C 2.204 178.036 176.000 -0.280 0.000 0.963 312 Q CA 0.967 56.307 55.803 -0.773 0.000 0.866 312 Q CB -0.223 27.841 28.738 -1.123 0.000 0.931 312 Q HN 0.360 nan 8.270 nan 0.000 0.452 313 H N -0.750 118.224 119.070 -0.159 0.000 2.363 313 H HA -0.006 4.549 4.556 -0.000 0.000 0.301 313 H C 1.931 177.073 175.328 -0.311 0.000 1.074 313 H CA 1.311 57.283 56.048 -0.126 0.000 1.354 313 H CB -0.058 29.572 29.762 -0.220 0.000 1.397 313 H HN 0.402 nan 8.280 nan 0.000 0.516 314 A N 0.744 123.378 122.820 -0.310 0.000 1.933 314 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 314 A C 2.256 179.626 177.584 -0.357 0.000 1.175 314 A CA 1.523 53.179 52.037 -0.635 0.000 0.628 314 A CB -0.872 17.311 19.000 -1.362 0.000 0.814 314 A HN 0.504 nan 8.150 nan 0.000 0.444 315 Y N -0.533 119.699 120.300 -0.113 0.000 2.286 315 Y HA 0.013 4.563 4.550 -0.000 0.000 0.293 315 Y C 1.759 177.759 175.900 0.166 0.000 1.124 315 Y CA 0.920 59.163 58.100 0.238 0.000 1.178 315 Y CB -0.116 38.586 38.460 0.402 0.000 1.010 315 Y HN 0.160 nan 8.280 nan 0.000 0.536 316 L N 1.420 122.624 121.223 -0.032 0.000 2.131 316 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 316 L C 2.276 179.150 176.870 0.007 0.000 1.092 316 L CA 1.719 56.528 54.840 -0.052 0.000 0.759 316 L CB -1.553 40.606 42.059 0.167 0.000 0.903 316 L HN 0.513 nan 8.230 nan 0.000 0.435 317 N N -0.982 117.767 118.700 0.081 0.000 2.171 317 N HA -0.171 4.569 4.740 -0.000 0.000 0.184 317 N C 1.954 177.475 175.510 0.019 0.000 1.021 317 N CA 1.401 54.519 53.050 0.114 0.000 0.854 317 N CB 0.246 38.731 38.487 -0.004 0.000 0.994 317 N HN 0.411 nan 8.380 nan 0.000 0.426 318 S N 1.344 117.044 115.700 -0.001 0.000 2.402 318 S HA -0.105 4.365 4.470 -0.000 0.000 0.229 318 S C 2.054 176.640 174.600 -0.023 0.000 1.021 318 S CA 0.910 59.137 58.200 0.045 0.000 0.974 318 S CB -0.729 62.597 63.200 0.210 0.000 0.800 318 S HN 0.554 nan 8.310 nan 0.000 0.484 319 I N -2.585 117.899 120.570 -0.142 0.000 3.793 319 I HA 0.530 4.700 4.170 -0.000 0.000 0.315 319 I C 1.426 177.497 176.117 -0.077 0.000 1.275 319 I CA 0.201 61.426 61.300 -0.125 0.000 1.214 319 I CB -0.589 37.273 38.000 -0.229 0.000 1.018 319 I HN 0.385 nan 8.210 nan 0.000 0.439 320 G N 2.544 111.310 108.800 -0.057 0.000 2.143 320 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.248 320 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.248 320 G C 0.939 175.809 174.900 -0.050 0.000 0.991 320 G CA 0.611 45.690 45.100 -0.035 0.000 0.689 320 G HN 0.520 nan 8.290 nan 0.000 0.522 321 R N 0.595 121.056 120.500 -0.065 0.000 2.093 321 R HA 0.564 4.904 4.340 -0.000 0.000 0.224 321 R C 1.436 177.667 176.300 -0.114 0.000 1.101 321 R CA 2.201 58.258 56.100 -0.072 0.000 0.979 321 R CB -0.279 29.988 30.300 -0.056 0.000 0.877 321 R HN 1.130 nan 8.270 nan 0.000 0.441 322 A N -0.069 122.697 122.820 -0.091 0.000 2.354 322 A HA 0.585 4.905 4.320 -0.000 0.000 0.321 322 A C -1.436 176.041 177.584 -0.179 0.000 1.125 322 A CA -0.837 51.071 52.037 -0.215 0.000 0.799 322 A CB 1.089 19.965 19.000 -0.206 0.000 1.293 322 A HN 0.272 nan 8.150 nan 0.000 0.452 323 D N 0.094 120.285 120.400 -0.348 0.000 2.256 323 D HA 0.535 5.175 4.640 -0.000 0.000 0.246 323 D C -1.545 174.482 176.300 -0.455 0.000 1.042 323 D CA 0.496 54.352 54.000 -0.240 0.000 0.841 323 D CB 1.352 42.051 40.800 -0.169 0.000 1.223 323 D HN 0.394 nan 8.370 nan 0.000 0.470 324 Y N 0.161 120.420 120.300 -0.069 0.000 2.409 324 Y HA 0.448 4.998 4.550 -0.000 0.000 0.343 324 Y C 0.474 176.309 175.900 -0.107 0.000 0.973 324 Y CA -0.842 57.209 58.100 -0.081 0.000 1.064 324 Y CB 1.856 40.271 38.460 -0.074 0.000 1.207 324 Y HN 0.134 nan 8.280 nan 0.000 0.452 325 V N -0.808 119.079 119.914 -0.045 0.000 3.156 325 V HA 0.958 5.078 4.120 -0.000 0.000 0.311 325 V C -0.608 175.469 176.094 -0.029 0.000 1.208 325 V CA -1.022 61.228 62.300 -0.084 0.000 1.063 325 V CB 1.739 33.383 31.823 -0.297 0.000 1.098 325 V HN 0.734 nan 8.190 nan 0.000 0.452 326 S N 0.751 116.460 115.700 0.015 0.000 2.599 326 S HA 0.883 5.353 4.470 -0.000 0.000 0.287 326 S C -1.234 173.422 174.600 0.093 0.000 1.105 326 S CA -0.727 57.510 58.200 0.061 0.000 0.899 326 S CB 2.020 65.263 63.200 0.072 0.000 1.100 326 S HN 0.912 nan 8.310 nan 0.000 0.482 327 I N 2.727 123.384 120.570 0.145 0.000 2.512 327 I HA 0.342 4.512 4.170 -0.000 0.000 0.287 327 I C 0.594 176.821 176.117 0.185 0.000 1.069 327 I CA -0.126 61.275 61.300 0.168 0.000 1.056 327 I CB 1.884 40.005 38.000 0.201 0.000 1.229 327 I HN 1.074 nan 8.210 nan 0.000 0.429 328 T N 0.898 115.515 114.554 0.104 0.000 2.788 328 T HA 0.203 4.552 4.350 -0.000 0.000 0.287 328 T C 0.947 175.681 174.700 0.056 0.000 1.007 328 T CA -0.421 61.744 62.100 0.109 0.000 1.005 328 T CB 1.248 70.174 68.868 0.097 0.000 1.012 328 T HN 0.442 nan 8.240 nan 0.000 0.530 329 D N 0.672 121.136 120.400 0.106 0.000 2.116 329 D HA -0.124 4.516 4.640 -0.000 0.000 0.193 329 D C 1.726 178.029 176.300 0.005 0.000 0.998 329 D CA 1.479 55.513 54.000 0.057 0.000 0.836 329 D CB -0.376 40.515 40.800 0.153 0.000 0.951 329 D HN 0.618 nan 8.370 nan 0.000 0.449 330 D N 0.467 120.897 120.400 0.049 0.000 2.144 330 D HA -0.112 4.527 4.640 -0.000 0.000 0.199 330 D C 1.960 178.260 176.300 -0.000 0.000 0.984 330 D CA 0.727 54.745 54.000 0.029 0.000 0.834 330 D CB -0.223 40.604 40.800 0.044 0.000 0.955 330 D HN 0.420 nan 8.370 nan 0.000 0.465 331 E N 0.544 120.737 120.200 -0.011 0.000 2.106 331 E HA -0.061 4.289 4.350 -0.000 0.000 0.192 331 E C 2.074 178.634 176.600 -0.067 0.000 0.984 331 E CA 0.898 57.285 56.400 -0.021 0.000 0.806 331 E CB -0.003 29.697 29.700 -0.001 0.000 0.750 331 E HN 0.188 nan 8.360 nan 0.000 0.458 332 A N 0.994 123.705 122.820 -0.181 0.000 1.930 332 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 332 A C 2.145 179.684 177.584 -0.075 0.000 1.175 332 A CA 0.843 52.711 52.037 -0.282 0.000 0.627 332 A CB -0.486 18.022 19.000 -0.819 0.000 0.815 332 A HN 0.131 nan 8.150 nan 0.000 0.443 333 L N -0.576 120.619 121.223 -0.046 0.000 2.083 333 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 333 L C 2.752 179.680 176.870 0.098 0.000 1.083 333 L CA 1.549 56.398 54.840 0.014 0.000 0.752 333 L CB -0.360 41.689 42.059 -0.016 0.000 0.899 333 L HN 0.490 nan 8.230 nan 0.000 0.433 334 E N 0.733 120.968 120.200 0.059 0.000 2.077 334 E HA -0.229 4.120 4.350 -0.000 0.000 0.193 334 E C 2.114 178.768 176.600 0.090 0.000 0.989 334 E CA 1.503 57.945 56.400 0.071 0.000 0.800 334 E CB 0.096 29.820 29.700 0.039 0.000 0.746 334 E HN 0.427 nan 8.360 nan 0.000 0.452 335 A N 0.423 123.287 122.820 0.074 0.000 1.969 335 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 335 A C 2.075 179.723 177.584 0.107 0.000 1.169 335 A CA 1.124 53.202 52.037 0.068 0.000 0.635 335 A CB -0.863 18.162 19.000 0.042 0.000 0.810 335 A HN 0.418 nan 8.150 nan 0.000 0.445 336 F N 0.956 120.909 119.950 0.004 0.000 2.075 336 F HA -0.159 4.367 4.527 -0.000 0.000 0.297 336 F C 2.060 177.877 175.800 0.028 0.000 1.113 336 F CA 2.246 60.256 58.000 0.018 0.000 1.218 336 F CB -0.197 38.814 39.000 0.018 0.000 0.984 336 F HN 0.123 nan 8.300 nan 0.000 0.472 337 K N -0.537 120.053 120.400 0.316 0.000 2.148 337 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 337 K C 1.934 178.579 176.600 0.074 0.000 1.050 337 K CA 1.823 58.220 56.287 0.183 0.000 0.942 337 K CB -0.513 32.094 32.500 0.179 0.000 0.724 337 K HN 0.245 nan 8.250 nan 0.000 0.446 338 T N 1.439 116.050 114.554 0.094 0.000 2.812 338 T HA -0.081 4.269 4.350 -0.000 0.000 0.264 338 T C 1.667 176.439 174.700 0.121 0.000 1.042 338 T CA 0.786 62.973 62.100 0.146 0.000 1.140 338 T CB -0.127 68.799 68.868 0.097 0.000 0.870 338 T HN 0.041 nan 8.240 nan 0.000 0.445 339 L N 0.873 122.101 121.223 0.009 0.000 2.056 339 L HA -0.019 4.321 4.340 -0.000 0.000 0.207 339 L C 2.498 179.321 176.870 -0.078 0.000 1.078 339 L CA 1.438 56.259 54.840 -0.031 0.000 0.749 339 L CB -0.770 41.240 42.059 -0.082 0.000 0.901 339 L HN 0.323 nan 8.230 nan 0.000 0.433 340 C N -0.815 118.388 119.300 -0.162 0.000 2.413 340 C HA -0.163 4.296 4.460 -0.000 0.000 0.276 340 C C 2.883 177.803 174.990 -0.117 0.000 1.236 340 C CA 1.101 60.019 59.018 -0.166 0.000 1.735 340 C CB -1.044 26.576 27.740 -0.200 0.000 2.031 340 C HN 0.581 nan 8.230 nan 0.000 0.474 341 R N 0.309 120.737 120.500 -0.121 0.000 2.090 341 R HA -0.047 4.292 4.340 -0.000 0.000 0.228 341 R C 2.025 178.109 176.300 -0.359 0.000 1.110 341 R CA 1.680 57.637 56.100 -0.240 0.000 0.973 341 R CB -0.743 29.385 30.300 -0.286 0.000 0.869 341 R HN 0.661 nan 8.270 nan 0.000 0.440 342 H N -0.874 118.170 119.070 -0.043 0.000 2.595 342 H HA 0.217 4.773 4.556 -0.000 0.000 0.265 342 H C 0.495 175.796 175.328 -0.045 0.000 0.953 342 H CA 0.561 56.585 56.048 -0.040 0.000 1.197 342 H CB 0.872 30.611 29.762 -0.038 0.000 1.438 342 H HN 0.234 nan 8.280 nan 0.000 0.531 343 E N -0.338 119.879 120.200 0.029 0.000 2.601 343 E HA 0.136 4.486 4.350 -0.000 0.000 0.219 343 E C 1.209 177.791 176.600 -0.029 0.000 0.964 343 E CA 0.383 56.783 56.400 -0.001 0.000 1.050 343 E CB 1.232 30.928 29.700 -0.007 0.000 1.068 343 E HN 0.465 nan 8.360 nan 0.000 0.496 344 G N 2.268 111.039 108.800 -0.050 0.000 2.179 344 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.257 344 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.257 344 G C 0.219 175.082 174.900 -0.061 0.000 1.010 344 G CA 0.486 45.552 45.100 -0.057 0.000 0.736 344 G HN 0.258 nan 8.290 nan 0.000 0.513 345 I N 0.846 121.371 120.570 -0.075 0.000 2.362 345 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 345 I C 0.606 176.637 176.117 -0.143 0.000 0.994 345 I CA -1.036 60.216 61.300 -0.080 0.000 1.158 345 I CB 1.476 39.444 38.000 -0.054 0.000 1.315 345 I HN -0.042 nan 8.210 nan 0.000 0.451 346 I N 8.858 129.332 120.570 -0.161 0.000 2.322 346 I HA 0.247 4.417 4.170 -0.000 0.000 0.292 346 I C -2.135 173.866 176.117 -0.194 0.000 1.060 346 I CA -1.557 59.575 61.300 -0.280 0.000 1.309 346 I CB 0.481 38.382 38.000 -0.166 0.000 1.415 346 I HN 0.257 nan 8.210 nan 0.000 0.492 347 P HA 0.307 nan 4.420 nan 0.000 0.290 347 P C -0.555 176.818 177.300 0.122 0.000 1.275 347 P CA -0.477 62.597 63.100 -0.043 0.000 0.841 347 P CB 1.621 33.297 31.700 -0.039 0.000 1.042 348 A N 2.585 125.495 122.820 0.150 0.000 2.507 348 A HA 0.004 4.324 4.320 -0.000 0.000 0.235 348 A C 1.325 179.066 177.584 0.261 0.000 1.070 348 A CA -0.118 52.040 52.037 0.202 0.000 0.768 348 A CB -0.514 18.571 19.000 0.143 0.000 1.011 348 A HN 0.554 nan 8.150 nan 0.000 0.502 349 L N 0.860 122.240 121.223 0.261 0.000 2.275 349 L HA -0.073 4.267 4.340 -0.000 0.000 0.215 349 L C 2.103 179.138 176.870 0.275 0.000 1.119 349 L CA 1.845 56.824 54.840 0.232 0.000 0.790 349 L CB -1.173 40.953 42.059 0.111 0.000 0.919 349 L HN 0.864 nan 8.230 nan 0.000 0.443 350 E N -0.966 119.351 120.200 0.195 0.000 2.017 350 E HA -0.137 4.212 4.350 -0.000 0.000 0.193 350 E C 2.290 179.002 176.600 0.187 0.000 0.997 350 E CA 1.625 58.112 56.400 0.145 0.000 0.804 350 E CB -0.447 29.288 29.700 0.058 0.000 0.757 350 E HN 0.328 nan 8.360 nan 0.000 0.448 351 S N 0.374 116.161 115.700 0.146 0.000 2.399 351 S HA -0.105 4.364 4.470 -0.000 0.000 0.231 351 S C 2.023 176.707 174.600 0.140 0.000 1.022 351 S CA 0.936 59.204 58.200 0.113 0.000 0.983 351 S CB -0.244 63.010 63.200 0.089 0.000 0.803 351 S HN 0.097 nan 8.310 nan 0.000 0.480 352 S N 0.786 116.591 115.700 0.176 0.000 2.442 352 S HA -0.105 4.365 4.470 -0.000 0.000 0.236 352 S C 1.493 176.144 174.600 0.084 0.000 1.007 352 S CA 0.996 59.276 58.200 0.133 0.000 0.965 352 S CB -0.283 63.017 63.200 0.166 0.000 0.773 352 S HN 0.601 nan 8.310 nan 0.000 0.504 353 H N 1.058 120.167 119.070 0.065 0.000 2.395 353 H HA 0.200 4.756 4.556 -0.000 0.000 0.299 353 H C 2.282 177.653 175.328 0.070 0.000 1.070 353 H CA 1.201 57.284 56.048 0.058 0.000 1.356 353 H CB -0.375 29.405 29.762 0.030 0.000 1.401 353 H HN 0.393 nan 8.280 nan 0.000 0.524 354 A N 0.643 123.574 122.820 0.185 0.000 1.873 354 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 354 A C 2.246 179.905 177.584 0.126 0.000 1.186 354 A CA 1.410 53.528 52.037 0.135 0.000 0.616 354 A CB -0.798 18.252 19.000 0.083 0.000 0.823 354 A HN 0.338 nan 8.150 nan 0.000 0.442 355 L N -0.053 121.225 121.223 0.091 0.000 2.042 355 L HA -0.102 4.238 4.340 -0.000 0.000 0.210 355 L C 2.639 179.539 176.870 0.049 0.000 1.076 355 L CA 2.303 57.178 54.840 0.058 0.000 0.749 355 L CB -0.761 41.325 42.059 0.045 0.000 0.893 355 L HN 0.345 nan 8.230 nan 0.000 0.432 356 A N -1.684 121.169 122.820 0.055 0.000 1.972 356 A HA -0.290 4.030 4.320 -0.000 0.000 0.219 356 A C 2.232 179.838 177.584 0.037 0.000 1.169 356 A CA 1.722 53.777 52.037 0.030 0.000 0.635 356 A CB -0.995 18.012 19.000 0.012 0.000 0.810 356 A HN 0.727 nan 8.150 nan 0.000 0.446 357 H N -0.006 119.077 119.070 0.021 0.000 2.326 357 H HA 0.062 4.618 4.556 -0.000 0.000 0.301 357 H C 2.202 177.533 175.328 0.005 0.000 1.081 357 H CA 1.792 57.851 56.048 0.018 0.000 1.334 357 H CB -0.257 29.522 29.762 0.028 0.000 1.385 357 H HN 0.382 nan 8.280 nan 0.000 0.504 358 A N 0.305 123.095 122.820 -0.049 0.000 1.940 358 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 358 A C 2.212 179.729 177.584 -0.112 0.000 1.176 358 A CA 1.583 53.574 52.037 -0.076 0.000 0.631 358 A CB -0.681 18.315 19.000 -0.007 0.000 0.814 358 A HN 0.401 nan 8.150 nan 0.000 0.446 359 L N -0.136 121.034 121.223 -0.088 0.000 2.109 359 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 359 L C 2.364 179.167 176.870 -0.111 0.000 1.086 359 L CA 2.208 56.998 54.840 -0.082 0.000 0.760 359 L CB -0.862 41.165 42.059 -0.053 0.000 0.910 359 L HN 0.549 nan 8.230 nan 0.000 0.437 360 K N -0.748 119.558 120.400 -0.157 0.000 2.097 360 K HA -0.168 4.152 4.320 -0.000 0.000 0.205 360 K C 2.061 178.548 176.600 -0.188 0.000 1.050 360 K CA 1.223 57.412 56.287 -0.164 0.000 0.938 360 K CB -0.018 32.379 32.500 -0.172 0.000 0.718 360 K HN 0.222 nan 8.250 nan 0.000 0.442 361 M N 0.408 119.849 119.600 -0.265 0.000 2.159 361 M HA -0.163 4.316 4.480 -0.000 0.000 0.263 361 M C 2.440 178.674 176.300 -0.110 0.000 1.063 361 M CA 1.675 56.860 55.300 -0.190 0.000 1.110 361 M CB -0.213 32.280 32.600 -0.178 0.000 1.374 361 M HN 0.309 nan 8.290 nan 0.000 0.411 362 M N 0.006 119.545 119.600 -0.101 0.000 2.156 362 M HA -0.149 4.331 4.480 -0.000 0.000 0.264 362 M C 2.071 178.332 176.300 -0.066 0.000 1.067 362 M CA 1.754 57.010 55.300 -0.073 0.000 1.131 362 M CB -0.034 32.523 32.600 -0.072 0.000 1.368 362 M HN 0.063 nan 8.290 nan 0.000 0.416 363 R N 0.025 120.482 120.500 -0.071 0.000 2.090 363 R HA -0.049 4.290 4.340 -0.000 0.000 0.228 363 R C 1.998 178.269 176.300 -0.049 0.000 1.110 363 R CA 1.539 57.604 56.100 -0.058 0.000 0.973 363 R CB -0.184 30.083 30.300 -0.055 0.000 0.869 363 R HN 0.546 nan 8.270 nan 0.000 0.440 364 E N 0.486 120.653 120.200 -0.054 0.000 2.106 364 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 364 E C 0.239 176.819 176.600 -0.033 0.000 0.984 364 E CA 0.889 57.264 56.400 -0.041 0.000 0.806 364 E CB 0.237 29.912 29.700 -0.042 0.000 0.750 364 E HN 0.335 nan 8.360 nan 0.000 0.458 365 Q N 0.194 119.971 119.800 -0.038 0.000 3.064 365 Q HA 0.139 4.479 4.340 -0.000 0.000 0.258 365 Q C -2.158 173.823 176.000 -0.032 0.000 0.972 365 Q CA -1.334 54.451 55.803 -0.030 0.000 0.761 365 Q CB 1.460 30.180 28.738 -0.029 0.000 1.281 365 Q HN 0.091 nan 8.270 nan 0.000 0.455 366 P HA -0.130 nan 4.420 nan 0.000 0.230 366 P C 0.330 177.614 177.300 -0.027 0.000 1.158 366 P CA 1.043 64.124 63.100 -0.032 0.000 0.769 366 P CB 0.554 32.235 31.700 -0.032 0.000 0.807 367 E N -0.373 119.814 120.200 -0.023 0.000 2.501 367 E HA 0.082 4.432 4.350 -0.000 0.000 0.201 367 E C 0.587 177.177 176.600 -0.017 0.000 1.016 367 E CA -0.180 56.209 56.400 -0.019 0.000 0.920 367 E CB 0.325 30.016 29.700 -0.015 0.000 1.023 367 E HN 0.339 nan 8.360 nan 0.000 0.474 368 K N 2.005 122.393 120.400 -0.020 0.000 2.322 368 K HA 0.046 4.366 4.320 -0.000 0.000 0.283 368 K C -0.042 176.548 176.600 -0.018 0.000 1.042 368 K CA -0.068 56.208 56.287 -0.018 0.000 0.958 368 K CB 0.648 33.135 32.500 -0.022 0.000 0.984 368 K HN -0.161 nan 8.250 nan 0.000 0.473 369 E N 4.538 124.730 120.200 -0.013 0.000 2.129 369 E HA -0.009 4.341 4.350 -0.000 0.000 0.283 369 E C -1.119 175.475 176.600 -0.009 0.000 1.080 369 E CA -0.151 56.243 56.400 -0.010 0.000 0.867 369 E CB 0.584 30.281 29.700 -0.005 0.000 1.056 369 E HN 0.574 nan 8.360 nan 0.000 0.404 370 Q N 3.868 123.663 119.800 -0.008 0.000 2.309 370 Q HA 0.356 4.696 4.340 -0.000 0.000 0.273 370 Q C -1.450 174.553 176.000 0.005 0.000 1.040 370 Q CA -0.805 54.993 55.803 -0.008 0.000 0.834 370 Q CB 1.289 30.016 28.738 -0.018 0.000 1.345 370 Q HN 0.458 nan 8.270 nan 0.000 0.414 371 L N 4.573 125.803 121.223 0.013 0.000 2.272 371 L HA 0.487 4.827 4.340 -0.000 0.000 0.284 371 L C -1.371 175.516 176.870 0.029 0.000 1.045 371 L CA -0.654 54.213 54.840 0.045 0.000 0.842 371 L CB 0.597 42.681 42.059 0.042 0.000 1.224 371 L HN 0.657 nan 8.230 nan 0.000 0.430 372 L N 5.004 126.254 121.223 0.045 0.000 2.325 372 L HA 0.596 4.936 4.340 -0.000 0.000 0.278 372 L C -0.581 176.332 176.870 0.071 0.000 1.023 372 L CA -0.940 53.916 54.840 0.026 0.000 0.811 372 L CB 2.189 44.255 42.059 0.012 0.000 1.249 372 L HN 0.197 nan 8.230 nan 0.000 0.431 373 V N 3.335 123.270 119.914 0.035 0.000 2.409 373 V HA 0.366 4.486 4.120 -0.000 0.000 0.291 373 V C -0.037 176.087 176.094 0.050 0.000 1.020 373 V CA -0.615 61.721 62.300 0.060 0.000 0.848 373 V CB 2.142 33.977 31.823 0.020 0.000 0.990 373 V HN 0.425 nan 8.190 nan 0.000 0.430 374 V N 3.971 123.925 119.914 0.067 0.000 2.427 374 V HA 0.362 4.482 4.120 -0.000 0.000 0.286 374 V C 0.267 176.395 176.094 0.057 0.000 1.034 374 V CA -0.673 61.662 62.300 0.059 0.000 0.893 374 V CB 1.895 33.750 31.823 0.053 0.000 0.982 374 V HN 0.882 nan 8.190 nan 0.000 0.452 375 N N 4.133 122.858 118.700 0.042 0.000 2.415 375 N HA 0.129 4.869 4.740 -0.000 0.000 0.250 375 N C -0.599 174.922 175.510 0.018 0.000 1.127 375 N CA -0.288 52.776 53.050 0.024 0.000 0.945 375 N CB 0.545 39.020 38.487 -0.021 0.000 1.196 375 N HN 0.576 nan 8.380 nan 0.000 0.499 376 L N 3.763 125.007 121.223 0.036 0.000 2.404 376 L HA 0.144 4.484 4.340 -0.000 0.000 0.277 376 L C 1.401 178.296 176.870 0.042 0.000 1.184 376 L CA 0.191 55.054 54.840 0.039 0.000 1.013 376 L CB -0.380 41.704 42.059 0.040 0.000 1.318 376 L HN 0.610 nan 8.230 nan 0.000 0.435 377 S N 1.555 117.272 115.700 0.028 0.000 2.419 377 S HA 0.177 4.647 4.470 -0.000 0.000 0.233 377 S C 0.902 175.590 174.600 0.148 0.000 1.016 377 S CA 0.403 58.629 58.200 0.043 0.000 0.974 377 S CB -0.296 62.860 63.200 -0.073 0.000 0.786 377 S HN 0.703 nan 8.310 nan 0.000 0.492 378 G N 0.728 109.593 108.800 0.109 0.000 2.600 378 G HA2 0.584 4.543 3.960 -0.000 0.000 0.293 378 G HA3 0.584 4.543 3.960 -0.000 0.000 0.293 378 G C -1.486 173.460 174.900 0.077 0.000 1.408 378 G CA -1.333 43.827 45.100 0.100 0.000 0.782 378 G HN 0.476 nan 8.290 nan 0.000 0.482 379 R N -1.241 119.298 120.500 0.065 0.000 2.598 379 R HA 0.685 5.025 4.340 -0.000 0.000 0.279 379 R C 0.517 176.873 176.300 0.094 0.000 0.984 379 R CA -0.243 55.892 56.100 0.058 0.000 0.999 379 R CB 1.807 32.130 30.300 0.038 0.000 1.114 379 R HN 0.695 nan 8.270 nan 0.000 0.493 380 G N 0.531 109.398 108.800 0.111 0.000 3.605 380 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.277 380 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.277 380 G C 0.248 175.292 174.900 0.241 0.000 1.093 380 G CA -0.330 44.908 45.100 0.231 0.000 0.821 380 G HN 0.739 nan 8.290 nan 0.000 0.532 381 D N 1.986 122.479 120.400 0.155 0.000 2.133 381 D HA -0.185 4.455 4.640 -0.000 0.000 0.195 381 D C 2.391 178.804 176.300 0.188 0.000 0.997 381 D CA 1.379 55.475 54.000 0.160 0.000 0.840 381 D CB 0.106 40.970 40.800 0.107 0.000 0.947 381 D HN 0.614 nan 8.370 nan 0.000 0.452 382 K N 0.605 121.088 120.400 0.138 0.000 2.360 382 K HA -0.126 4.194 4.320 -0.000 0.000 0.201 382 K C 0.870 177.545 176.600 0.124 0.000 1.046 382 K CA 1.287 57.634 56.287 0.099 0.000 0.945 382 K CB 0.165 32.703 32.500 0.062 0.000 0.750 382 K HN -0.014 nan 8.250 nan 0.000 0.464 383 D N 0.646 121.152 120.400 0.177 0.000 2.369 383 D HA 0.083 4.723 4.640 -0.000 0.000 0.211 383 D C 1.714 178.110 176.300 0.159 0.000 1.077 383 D CA -0.014 54.067 54.000 0.134 0.000 0.842 383 D CB 0.269 41.127 40.800 0.098 0.000 0.947 383 D HN 0.127 nan 8.370 nan 0.000 0.509 384 I N 0.890 121.631 120.570 0.285 0.000 2.185 384 I HA -0.286 3.884 4.170 -0.000 0.000 0.246 384 I C 2.004 178.270 176.117 0.248 0.000 1.088 384 I CA 1.317 62.775 61.300 0.264 0.000 1.347 384 I CB -0.841 37.291 38.000 0.221 0.000 1.041 384 I HN -0.038 nan 8.210 nan 0.000 0.415 385 F N 1.159 121.145 119.950 0.061 0.000 2.163 385 F HA -0.109 4.417 4.527 -0.000 0.000 0.297 385 F C 2.739 178.589 175.800 0.084 0.000 1.094 385 F CA 1.214 59.272 58.000 0.098 0.000 1.290 385 F CB -1.863 37.184 39.000 0.078 0.000 1.017 385 F HN 0.020 nan 8.300 nan 0.000 0.483 386 T N 0.058 114.753 114.554 0.235 0.000 2.652 386 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 386 T C 2.298 177.009 174.700 0.019 0.000 1.039 386 T CA 1.724 63.880 62.100 0.094 0.000 1.153 386 T CB -0.753 68.139 68.868 0.040 0.000 0.863 386 T HN 0.063 nan 8.240 nan 0.000 0.428 387 V N 0.900 120.776 119.914 -0.063 0.000 2.427 387 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 387 V C 2.302 178.398 176.094 0.003 0.000 1.051 387 V CA 1.629 63.834 62.300 -0.158 0.000 1.048 387 V CB -0.755 30.781 31.823 -0.480 0.000 0.666 387 V HN 0.649 nan 8.190 nan 0.000 0.456 388 H N 0.393 119.438 119.070 -0.042 0.000 2.253 388 H HA -0.218 4.338 4.556 -0.000 0.000 0.296 388 H C 2.218 177.538 175.328 -0.014 0.000 1.074 388 H CA 2.200 58.229 56.048 -0.031 0.000 1.263 388 H CB 0.045 29.766 29.762 -0.069 0.000 1.363 388 H HN 0.382 nan 8.280 nan 0.000 0.489 389 D N 0.488 120.850 120.400 -0.065 0.000 2.133 389 D HA -0.161 4.479 4.640 -0.000 0.000 0.192 389 D C 2.276 178.528 176.300 -0.080 0.000 1.001 389 D CA 1.174 55.108 54.000 -0.111 0.000 0.844 389 D CB -0.322 40.485 40.800 0.012 0.000 0.944 389 D HN 0.326 nan 8.370 nan 0.000 0.447 390 I N 0.415 120.964 120.570 -0.034 0.000 2.163 390 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 390 I C 2.431 178.524 176.117 -0.040 0.000 1.085 390 I CA 0.926 62.211 61.300 -0.024 0.000 1.347 390 I CB -0.515 37.477 38.000 -0.013 0.000 1.044 390 I HN 0.062 nan 8.210 nan 0.000 0.408 391 L N -0.116 121.079 121.223 -0.047 0.000 2.141 391 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 391 L C 2.495 179.320 176.870 -0.076 0.000 1.094 391 L CA 1.198 56.016 54.840 -0.037 0.000 0.763 391 L CB -0.543 41.519 42.059 0.005 0.000 0.908 391 L HN 0.248 nan 8.230 nan 0.000 0.437 392 K N 1.156 121.458 120.400 -0.165 0.000 2.002 392 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 392 K C 1.985 178.528 176.600 -0.096 0.000 1.048 392 K CA 1.817 57.994 56.287 -0.182 0.000 0.930 392 K CB -0.456 31.864 32.500 -0.300 0.000 0.714 392 K HN 0.149 nan 8.250 nan 0.000 0.438 393 A N 0.955 123.729 122.820 -0.077 0.000 2.076 393 A HA -0.109 4.211 4.320 -0.000 0.000 0.220 393 A C 0.963 178.529 177.584 -0.031 0.000 1.160 393 A CA 1.135 53.145 52.037 -0.045 0.000 0.653 393 A CB -0.449 18.532 19.000 -0.032 0.000 0.801 393 A HN 0.381 nan 8.150 nan 0.000 0.455 394 R N 0.000 120.483 120.500 -0.028 0.000 2.786 394 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 394 R CA 0.000 56.090 56.100 -0.017 0.000 0.921 394 R CB 0.000 30.294 30.300 -0.009 0.000 0.687 394 R HN 0.000 nan 8.270 nan 0.000 0.535