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 1qoq_1_B DATA FIRST_RESID 2 DATA SEQUENCE TTLLNPYFGE FGGMYVPQIL MPALNQLEEA FVSAQKDPEF QAQFADLLKN DATA SEQUENCE YAGRPTALTK CQNITAGTRT TLYLKREDLL HGGAHKTNQV LGQALLAKRM DATA SEQUENCE GKSEIIAETG AGQHGVASAL ASALLGLKCR IYMGAKDVER QSPNVFRMRL DATA SEQUENCE MGAEVIPVHS GSATLKDACN EALADWSGSY 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 KARG 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 0.000 174.686 174.700 -0.023 0.000 1.109 2 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 2 T CB 0.000 68.853 68.868 -0.026 0.000 0.612 3 T N 0.534 115.074 114.554 -0.024 0.000 2.887 3 T HA 0.726 5.076 4.350 -0.000 0.000 0.292 3 T C 1.138 175.838 174.700 0.000 0.000 1.087 3 T CA -1.008 61.093 62.100 0.002 0.000 1.009 3 T CB 1.219 70.092 68.868 0.008 0.000 1.203 3 T HN 0.310 nan 8.240 nan 0.000 0.518 4 L N -0.446 120.794 121.223 0.028 0.000 2.162 4 L HA 0.328 4.668 4.340 -0.000 0.000 0.205 4 L C 0.492 177.369 176.870 0.012 0.000 1.086 4 L CA 0.728 55.578 54.840 0.016 0.000 0.778 4 L CB -0.261 41.813 42.059 0.024 0.000 0.928 4 L HN 0.390 nan 8.230 nan 0.000 0.446 5 L N -0.746 120.502 121.223 0.042 0.000 2.319 5 L HA 0.336 4.675 4.340 -0.000 0.000 0.267 5 L C -0.197 176.565 176.870 -0.181 0.000 1.011 5 L CA -0.890 53.946 54.840 -0.007 0.000 0.818 5 L CB 1.281 43.421 42.059 0.135 0.000 1.316 5 L HN -0.044 nan 8.230 nan 0.000 0.432 6 N N 2.076 120.638 118.700 -0.231 0.000 2.475 6 N HA 0.131 4.871 4.740 -0.000 0.000 0.267 6 N C -1.969 173.176 175.510 -0.608 0.000 1.169 6 N CA -1.441 51.412 53.050 -0.329 0.000 0.947 6 N CB 1.340 39.663 38.487 -0.274 0.000 1.061 6 N HN 0.273 nan 8.380 nan 0.000 0.466 7 P HA 0.069 nan 4.420 nan 0.000 0.241 7 P C -0.720 176.200 177.300 -0.633 0.000 1.191 7 P CA 0.789 63.331 63.100 -0.930 0.000 0.771 7 P CB 0.061 31.361 31.700 -0.666 0.000 0.929 8 Y N -1.096 118.948 120.300 -0.426 0.000 2.487 8 Y HA 0.490 5.040 4.550 -0.001 0.000 0.337 8 Y C 0.094 175.681 175.900 -0.521 0.000 1.076 8 Y CA -0.926 57.011 58.100 -0.272 0.000 1.115 8 Y CB 1.210 39.573 38.460 -0.163 0.000 1.235 8 Y HN -0.317 nan 8.280 nan 0.000 0.468 9 F N 1.955 121.940 119.950 0.059 0.000 2.359 9 F HA 0.509 5.036 4.527 -0.000 0.000 0.370 9 F C 0.852 176.547 175.800 -0.174 0.000 1.077 9 F CA -0.355 57.511 58.000 -0.224 0.000 1.136 9 F CB 0.721 39.699 39.000 -0.037 0.000 1.387 9 F HN 0.774 nan 8.300 nan 0.000 0.468 10 G N 2.229 110.877 108.800 -0.254 0.000 2.583 10 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.292 10 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.292 10 G C 1.133 176.056 174.900 0.038 0.000 1.203 10 G CA 0.587 45.730 45.100 0.072 0.000 0.987 10 G HN 0.595 nan 8.290 nan 0.000 0.554 11 E N -0.076 120.050 120.200 -0.124 0.000 2.347 11 E HA 0.115 4.465 4.350 -0.000 0.000 0.196 11 E C 0.293 176.825 176.600 -0.113 0.000 1.008 11 E CA 0.129 56.333 56.400 -0.327 0.000 0.852 11 E CB -0.039 29.254 29.700 -0.679 0.000 0.783 11 E HN 0.317 nan 8.360 nan 0.000 0.505 12 F N -0.183 120.008 119.950 0.402 0.000 2.399 12 F HA 0.538 5.065 4.527 -0.000 0.000 0.334 12 F C 1.220 177.238 175.800 0.363 0.000 1.097 12 F CA 0.417 58.642 58.000 0.376 0.000 1.076 12 F CB 1.746 40.921 39.000 0.291 0.000 1.162 12 F HN 0.083 nan 8.300 nan 0.000 0.495 13 G N 0.521 109.546 108.800 0.375 0.000 2.348 13 G HA2 0.453 4.413 3.960 -0.000 0.000 0.199 13 G HA3 0.453 4.413 3.960 -0.000 0.000 0.199 13 G C -0.116 174.631 174.900 -0.256 0.000 1.235 13 G CA -0.032 45.106 45.100 0.064 0.000 1.264 13 G HN 1.853 nan 8.290 nan 0.000 0.543 14 G N -1.224 107.060 108.800 -0.860 0.000 2.660 14 G HA2 0.336 4.296 3.960 -0.000 0.000 0.247 14 G HA3 0.336 4.296 3.960 -0.000 0.000 0.247 14 G C -0.144 174.583 174.900 -0.289 0.000 1.328 14 G CA 0.413 45.027 45.100 -0.810 0.000 0.884 14 G HN 1.569 nan 8.290 nan 0.000 0.531 15 M N 0.393 119.775 119.600 -0.363 0.000 2.389 15 M HA 0.324 4.804 4.480 -0.000 0.000 0.206 15 M C -1.087 175.063 176.300 -0.249 0.000 0.976 15 M CA -0.100 55.085 55.300 -0.192 0.000 0.648 15 M CB 1.207 33.725 32.600 -0.137 0.000 1.474 15 M HN 0.420 nan 8.290 nan 0.000 0.398 16 Y N 1.630 121.932 120.300 0.003 0.000 2.767 16 Y HA 0.374 4.923 4.550 -0.000 0.000 0.354 16 Y C 0.416 176.326 175.900 0.016 0.000 1.292 16 Y CA -0.732 57.383 58.100 0.025 0.000 1.749 16 Y CB -0.060 38.430 38.460 0.050 0.000 1.841 16 Y HN 0.324 nan 8.280 nan 0.000 0.454 17 V N -1.384 118.570 119.914 0.068 0.000 3.046 17 V HA 0.761 4.881 4.120 -0.000 0.000 0.316 17 V C -2.555 173.553 176.094 0.024 0.000 1.104 17 V CA -3.290 59.039 62.300 0.049 0.000 1.006 17 V CB 1.514 33.351 31.823 0.024 0.000 1.058 17 V HN 0.112 nan 8.190 nan 0.000 0.440 18 P HA 0.175 nan 4.420 nan 0.000 0.267 18 P C 0.426 177.707 177.300 -0.031 0.000 1.200 18 P CA 0.071 63.172 63.100 0.001 0.000 0.772 18 P CB 0.556 32.256 31.700 -0.001 0.000 0.855 19 Q N 2.465 122.246 119.800 -0.030 0.000 2.173 19 Q HA -0.195 4.145 4.340 -0.000 0.000 0.208 19 Q C 1.587 177.539 176.000 -0.079 0.000 0.989 19 Q CA 1.573 57.346 55.803 -0.049 0.000 0.872 19 Q CB -0.817 27.901 28.738 -0.033 0.000 0.909 19 Q HN 0.582 nan 8.270 nan 0.000 0.420 20 I N -0.682 119.843 120.570 -0.074 0.000 2.756 20 I HA -0.182 3.988 4.170 -0.000 0.000 0.262 20 I C 1.058 177.053 176.117 -0.204 0.000 1.225 20 I CA 0.748 61.991 61.300 -0.094 0.000 1.472 20 I CB 0.184 38.155 38.000 -0.048 0.000 1.094 20 I HN 0.276 nan 8.210 nan 0.000 0.454 21 L N -0.162 120.929 121.223 -0.219 0.000 2.567 21 L HA -0.001 4.339 4.340 -0.000 0.000 0.225 21 L C 2.206 178.865 176.870 -0.353 0.000 1.119 21 L CA -0.195 54.428 54.840 -0.362 0.000 0.871 21 L CB -0.114 41.817 42.059 -0.212 0.000 1.036 21 L HN 0.228 nan 8.230 nan 0.000 0.459 22 M N 0.126 119.585 119.600 -0.234 0.000 2.108 22 M HA -0.129 4.351 4.480 -0.000 0.000 0.261 22 M C -0.197 175.963 176.300 -0.233 0.000 1.066 22 M CA 2.034 57.224 55.300 -0.185 0.000 1.107 22 M CB -2.061 30.467 32.600 -0.120 0.000 1.356 22 M HN 0.031 nan 8.290 nan 0.000 0.406 23 P HA -0.067 nan 4.420 nan 0.000 0.217 23 P C 1.316 178.380 177.300 -0.393 0.000 1.150 23 P CA 1.847 64.774 63.100 -0.288 0.000 0.832 23 P CB -0.139 31.387 31.700 -0.289 0.000 0.787 24 A N -0.666 121.713 122.820 -0.736 0.000 1.898 24 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 24 A C 2.161 179.618 177.584 -0.212 0.000 1.181 24 A CA 1.343 52.980 52.037 -0.667 0.000 0.620 24 A CB -1.585 16.607 19.000 -1.346 0.000 0.819 24 A HN 0.097 nan 8.150 nan 0.000 0.442 25 L N -0.272 120.840 121.223 -0.184 0.000 2.046 25 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 25 L C 2.299 179.126 176.870 -0.072 0.000 1.077 25 L CA 1.247 56.063 54.840 -0.039 0.000 0.747 25 L CB -0.726 41.322 42.059 -0.018 0.000 0.896 25 L HN 0.367 nan 8.230 nan 0.000 0.432 26 N N -0.096 118.553 118.700 -0.085 0.000 2.120 26 N HA -0.231 4.509 4.740 -0.000 0.000 0.188 26 N C 1.821 177.308 175.510 -0.038 0.000 1.024 26 N CA 1.113 54.131 53.050 -0.054 0.000 0.852 26 N CB -0.257 38.198 38.487 -0.053 0.000 1.003 26 N HN 0.425 nan 8.380 nan 0.000 0.424 27 Q N 0.396 120.176 119.800 -0.033 0.000 2.096 27 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 27 Q C 2.022 178.036 176.000 0.023 0.000 0.982 27 Q CA 1.168 56.978 55.803 0.011 0.000 0.850 27 Q CB -0.133 28.635 28.738 0.049 0.000 0.901 27 Q HN 0.225 nan 8.270 nan 0.000 0.422 28 L N 1.232 122.472 121.223 0.029 0.000 2.017 28 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 28 L C 2.259 179.097 176.870 -0.052 0.000 1.073 28 L CA 2.238 57.084 54.840 0.008 0.000 0.745 28 L CB -0.670 41.392 42.059 0.006 0.000 0.894 28 L HN 0.332 nan 8.230 nan 0.000 0.432 29 E N -0.627 119.517 120.200 -0.094 0.000 2.077 29 E HA -0.310 4.040 4.350 -0.000 0.000 0.193 29 E C 2.112 178.724 176.600 0.019 0.000 0.989 29 E CA 1.522 57.879 56.400 -0.073 0.000 0.800 29 E CB -0.123 29.527 29.700 -0.084 0.000 0.746 29 E HN 0.697 nan 8.360 nan 0.000 0.452 30 E N -0.150 120.048 120.200 -0.003 0.000 2.077 30 E HA -0.191 4.159 4.350 -0.000 0.000 0.193 30 E C 1.943 178.528 176.600 -0.026 0.000 0.989 30 E CA 1.002 57.396 56.400 -0.010 0.000 0.800 30 E CB -0.151 29.542 29.700 -0.011 0.000 0.746 30 E HN 0.329 nan 8.360 nan 0.000 0.452 31 A N 0.638 123.449 122.820 -0.015 0.000 1.908 31 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 31 A C 2.013 179.541 177.584 -0.092 0.000 1.181 31 A CA 1.517 53.529 52.037 -0.042 0.000 0.627 31 A CB -0.917 18.073 19.000 -0.016 0.000 0.818 31 A HN 0.537 nan 8.150 nan 0.000 0.445 32 F N 0.733 120.565 119.950 -0.197 0.000 2.113 32 F HA -0.129 4.398 4.527 -0.001 0.000 0.297 32 F C 2.216 177.886 175.800 -0.216 0.000 1.103 32 F CA 1.935 59.788 58.000 -0.246 0.000 1.248 32 F CB -0.506 38.329 39.000 -0.274 0.000 0.999 32 F HN 0.013 nan 8.300 nan 0.000 0.475 33 V N -0.438 119.324 119.914 -0.253 0.000 2.332 33 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 33 V C 2.700 178.609 176.094 -0.309 0.000 1.055 33 V CA 2.038 64.144 62.300 -0.324 0.000 1.038 33 V CB -1.129 30.628 31.823 -0.110 0.000 0.651 33 V HN 0.531 nan 8.190 nan 0.000 0.450 34 S N -0.302 115.260 115.700 -0.230 0.000 2.368 34 S HA -0.187 4.282 4.470 -0.000 0.000 0.225 34 S C 2.153 176.595 174.600 -0.264 0.000 1.030 34 S CA 1.622 59.707 58.200 -0.191 0.000 0.999 34 S CB -0.326 62.797 63.200 -0.129 0.000 0.844 34 S HN 0.624 nan 8.310 nan 0.000 0.459 35 A N 1.149 123.712 122.820 -0.428 0.000 1.902 35 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 35 A C 2.160 179.451 177.584 -0.489 0.000 1.181 35 A CA 1.455 53.082 52.037 -0.684 0.000 0.623 35 A CB -0.712 17.489 19.000 -1.333 0.000 0.818 35 A HN 0.551 nan 8.150 nan 0.000 0.443 36 Q N -0.173 119.318 119.800 -0.516 0.000 2.291 36 Q HA -0.089 4.250 4.340 -0.000 0.000 0.206 36 Q C 1.267 177.169 176.000 -0.165 0.000 0.976 36 Q CA 1.370 56.970 55.803 -0.339 0.000 0.875 36 Q CB -0.209 28.190 28.738 -0.566 0.000 0.927 36 Q HN 0.716 nan 8.270 nan 0.000 0.450 37 K N 0.358 120.663 120.400 -0.159 0.000 2.374 37 K HA 0.031 4.350 4.320 -0.000 0.000 0.196 37 K C -0.091 176.486 176.600 -0.039 0.000 1.023 37 K CA -0.115 56.123 56.287 -0.081 0.000 1.103 37 K CB 0.561 33.010 32.500 -0.085 0.000 0.848 37 K HN -0.046 nan 8.250 nan 0.000 0.528 38 D N 1.106 121.491 120.400 -0.025 0.000 2.373 38 D HA 0.116 4.755 4.640 -0.000 0.000 0.227 38 D C -2.007 174.351 176.300 0.096 0.000 1.091 38 D CA -2.566 51.455 54.000 0.035 0.000 0.840 38 D CB 1.721 42.547 40.800 0.043 0.000 1.060 38 D HN -0.173 nan 8.370 nan 0.000 0.502 39 P HA -0.105 nan 4.420 nan 0.000 0.218 39 P C 0.799 178.149 177.300 0.084 0.000 1.148 39 P CA 1.063 64.205 63.100 0.070 0.000 0.822 39 P CB 0.460 32.185 31.700 0.041 0.000 0.784 40 E N -1.564 118.687 120.200 0.085 0.000 2.072 40 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 40 E C 1.821 178.481 176.600 0.100 0.000 0.982 40 E CA 0.687 57.130 56.400 0.072 0.000 0.803 40 E CB -0.620 29.115 29.700 0.058 0.000 0.755 40 E HN 0.197 nan 8.360 nan 0.000 0.453 41 F N 2.341 122.297 119.950 0.011 0.000 2.102 41 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 41 F C 2.334 178.168 175.800 0.057 0.000 1.105 41 F CA 1.456 59.464 58.000 0.014 0.000 1.239 41 F CB 0.002 39.002 39.000 -0.000 0.000 0.991 41 F HN -0.105 nan 8.300 nan 0.000 0.474 42 Q N 0.641 120.639 119.800 0.329 0.000 2.096 42 Q HA -0.191 4.148 4.340 -0.000 0.000 0.204 42 Q C 2.507 178.568 176.000 0.102 0.000 0.982 42 Q CA 1.675 57.632 55.803 0.256 0.000 0.850 42 Q CB -1.278 27.587 28.738 0.213 0.000 0.901 42 Q HN 0.565 nan 8.270 nan 0.000 0.422 43 A N 0.800 123.652 122.820 0.052 0.000 1.930 43 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 43 A C 2.122 179.687 177.584 -0.030 0.000 1.175 43 A CA 1.362 53.403 52.037 0.006 0.000 0.627 43 A CB -0.429 18.576 19.000 0.008 0.000 0.815 43 A HN 0.376 nan 8.150 nan 0.000 0.443 44 Q N -1.830 117.928 119.800 -0.070 0.000 2.046 44 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 44 Q C 1.976 177.918 176.000 -0.098 0.000 0.975 44 Q CA 1.456 57.188 55.803 -0.119 0.000 0.836 44 Q CB -0.292 28.320 28.738 -0.211 0.000 0.896 44 Q HN 0.683 nan 8.270 nan 0.000 0.428 45 F N 1.180 120.910 119.950 -0.367 0.000 2.134 45 F HA -0.152 4.375 4.527 -0.000 0.000 0.299 45 F C 2.135 177.834 175.800 -0.167 0.000 1.097 45 F CA 1.251 59.052 58.000 -0.332 0.000 1.264 45 F CB -0.781 37.982 39.000 -0.395 0.000 1.001 45 F HN 0.003 nan 8.300 nan 0.000 0.479 46 A N -0.325 122.424 122.820 -0.120 0.000 1.933 46 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 46 A C 1.978 179.493 177.584 -0.115 0.000 1.175 46 A CA 1.965 53.896 52.037 -0.177 0.000 0.628 46 A CB -1.186 17.757 19.000 -0.096 0.000 0.814 46 A HN 0.463 nan 8.150 nan 0.000 0.444 47 D N -0.173 120.186 120.400 -0.069 0.000 2.097 47 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 47 D C 1.827 178.109 176.300 -0.029 0.000 0.989 47 D CA 1.322 55.294 54.000 -0.046 0.000 0.827 47 D CB -0.197 40.578 40.800 -0.041 0.000 0.966 47 D HN 0.415 nan 8.370 nan 0.000 0.456 48 L N -0.156 121.052 121.223 -0.024 0.000 2.093 48 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 48 L C 2.613 179.520 176.870 0.061 0.000 1.085 48 L CA 0.451 55.306 54.840 0.024 0.000 0.755 48 L CB -0.372 41.694 42.059 0.011 0.000 0.904 48 L HN 0.182 nan 8.230 nan 0.000 0.435 49 L N -0.243 120.953 121.223 -0.045 0.000 2.012 49 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 49 L C 2.711 179.557 176.870 -0.039 0.000 1.073 49 L CA 1.567 56.358 54.840 -0.081 0.000 0.748 49 L CB -0.400 41.486 42.059 -0.289 0.000 0.891 49 L HN 0.233 nan 8.230 nan 0.000 0.431 50 K N -0.408 119.961 120.400 -0.052 0.000 2.007 50 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 50 K C 1.741 178.332 176.600 -0.016 0.000 1.047 50 K CA 1.241 57.507 56.287 -0.035 0.000 0.937 50 K CB -0.139 32.336 32.500 -0.041 0.000 0.718 50 K HN 0.286 nan 8.250 nan 0.000 0.438 51 N N -0.481 118.221 118.700 0.003 0.000 2.424 51 N HA -0.070 4.670 4.740 -0.000 0.000 0.178 51 N C 1.320 176.852 175.510 0.038 0.000 1.060 51 N CA 0.703 53.759 53.050 0.009 0.000 0.901 51 N CB 0.225 38.718 38.487 0.010 0.000 0.979 51 N HN 0.206 nan 8.380 nan 0.000 0.451 52 Y N 0.857 121.108 120.300 -0.083 0.000 2.382 52 Y HA 0.367 4.917 4.550 -0.000 0.000 0.292 52 Y C 2.083 177.899 175.900 -0.140 0.000 1.151 52 Y CA 0.805 58.830 58.100 -0.125 0.000 1.198 52 Y CB -0.232 38.165 38.460 -0.104 0.000 1.195 52 Y HN -0.049 nan 8.280 nan 0.000 0.530 53 A N -0.491 122.314 122.820 -0.026 0.000 2.178 53 A HA 0.368 4.688 4.320 -0.000 0.000 0.211 53 A C 1.642 179.202 177.584 -0.039 0.000 1.157 53 A CA 0.858 52.866 52.037 -0.048 0.000 0.780 53 A CB -1.030 18.035 19.000 0.109 0.000 0.828 53 A HN 1.012 nan 8.150 nan 0.000 0.476 54 G N -0.504 108.270 108.800 -0.045 0.000 2.140 54 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.211 54 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.211 54 G C 0.085 174.976 174.900 -0.015 0.000 1.013 54 G CA -0.001 45.080 45.100 -0.033 0.000 0.705 54 G HN 0.562 nan 8.290 nan 0.000 0.508 55 R N 0.630 121.119 120.500 -0.018 0.000 2.531 55 R HA 0.458 4.797 4.340 -0.000 0.000 0.273 55 R C -1.986 174.300 176.300 -0.023 0.000 1.070 55 R CA -1.287 54.801 56.100 -0.020 0.000 1.112 55 R CB 0.817 31.091 30.300 -0.043 0.000 1.049 55 R HN 0.221 nan 8.270 nan 0.000 0.508 56 P HA 0.021 nan 4.420 nan 0.000 0.274 56 P C -0.396 176.907 177.300 0.006 0.000 1.231 56 P CA -0.283 62.813 63.100 -0.007 0.000 0.790 56 P CB 0.740 32.437 31.700 -0.004 0.000 0.951 57 T N -1.331 113.233 114.554 0.017 0.000 2.904 57 T HA 0.555 4.905 4.350 -0.000 0.000 0.290 57 T C 0.547 175.267 174.700 0.034 0.000 1.018 57 T CA -0.754 61.362 62.100 0.027 0.000 1.075 57 T CB 0.540 69.431 68.868 0.039 0.000 0.986 57 T HN 0.545 nan 8.240 nan 0.000 0.523 58 A N 1.575 124.417 122.820 0.036 0.000 2.429 58 A HA 0.532 4.852 4.320 -0.000 0.000 0.242 58 A C -0.129 177.495 177.584 0.067 0.000 1.088 58 A CA -0.614 51.451 52.037 0.047 0.000 0.784 58 A CB -0.174 18.852 19.000 0.044 0.000 1.038 58 A HN 0.952 nan 8.150 nan 0.000 0.501 59 L N 1.117 122.392 121.223 0.087 0.000 2.345 59 L HA 0.468 4.808 4.340 -0.000 0.000 0.274 59 L C -0.314 176.692 176.870 0.226 0.000 0.999 59 L CA 0.282 55.205 54.840 0.138 0.000 0.849 59 L CB 1.559 43.671 42.059 0.089 0.000 1.220 59 L HN 0.610 nan 8.230 nan 0.000 0.422 60 T N 4.192 118.863 114.554 0.194 0.000 2.749 60 T HA 0.290 4.640 4.350 -0.000 0.000 0.287 60 T C -0.214 174.500 174.700 0.024 0.000 0.970 60 T CA -0.404 61.765 62.100 0.116 0.000 0.980 60 T CB 0.910 69.806 68.868 0.046 0.000 0.924 60 T HN 0.449 nan 8.240 nan 0.000 0.456 61 K N 2.069 122.383 120.400 -0.144 0.000 2.276 61 K HA 0.311 4.630 4.320 -0.000 0.000 0.283 61 K C -0.850 175.577 176.600 -0.289 0.000 1.044 61 K CA -0.527 55.401 56.287 -0.598 0.000 0.944 61 K CB 0.329 32.448 32.500 -0.635 0.000 1.012 61 K HN 0.598 nan 8.250 nan 0.000 0.472 62 C N 5.380 124.526 119.300 -0.257 0.000 2.170 62 C HA 0.218 4.677 4.460 -0.000 0.000 0.339 62 C C 1.201 176.111 174.990 -0.134 0.000 1.056 62 C CA -0.630 58.305 59.018 -0.139 0.000 1.535 62 C CB -0.265 27.421 27.740 -0.091 0.000 1.785 62 C HN 0.938 nan 8.230 nan 0.000 0.440 63 Q N 0.952 120.681 119.800 -0.119 0.000 2.187 63 Q HA -0.104 4.236 4.340 -0.000 0.000 0.199 63 Q C 1.611 177.569 176.000 -0.071 0.000 0.957 63 Q CA 1.115 56.860 55.803 -0.097 0.000 0.857 63 Q CB 0.145 28.835 28.738 -0.080 0.000 0.929 63 Q HN 0.690 nan 8.270 nan 0.000 0.453 64 N N 1.442 120.114 118.700 -0.048 0.000 2.120 64 N HA -0.143 4.596 4.740 -0.000 0.000 0.188 64 N C 1.977 177.434 175.510 -0.088 0.000 1.024 64 N CA 1.269 54.303 53.050 -0.027 0.000 0.852 64 N CB -0.307 38.208 38.487 0.047 0.000 1.003 64 N HN 0.444 nan 8.380 nan 0.000 0.424 65 I N -0.799 119.719 120.570 -0.087 0.000 2.493 65 I HA -0.082 4.088 4.170 -0.000 0.000 0.254 65 I C 1.605 177.636 176.117 -0.144 0.000 1.160 65 I CA 1.527 62.737 61.300 -0.151 0.000 1.445 65 I CB -0.805 37.141 38.000 -0.091 0.000 1.086 65 I HN 0.028 nan 8.210 nan 0.000 0.433 66 T N -0.849 113.640 114.554 -0.108 0.000 3.086 66 T HA 0.509 4.859 4.350 -0.000 0.000 0.250 66 T C 0.951 175.601 174.700 -0.083 0.000 1.074 66 T CA 0.075 62.119 62.100 -0.092 0.000 0.988 66 T CB -0.365 68.455 68.868 -0.080 0.000 0.988 66 T HN 0.403 nan 8.240 nan 0.000 0.530 67 A N 0.654 123.421 122.820 -0.088 0.000 2.567 67 A HA 0.495 4.815 4.320 -0.000 0.000 0.240 67 A C 1.721 179.268 177.584 -0.063 0.000 1.053 67 A CA 0.389 52.385 52.037 -0.068 0.000 0.755 67 A CB -1.119 17.843 19.000 -0.062 0.000 0.978 67 A HN 1.564 nan 8.150 nan 0.000 0.507 68 G N 1.318 110.089 108.800 -0.047 0.000 2.176 68 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.253 68 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.253 68 G C 0.504 175.380 174.900 -0.040 0.000 0.979 68 G CA 1.163 46.239 45.100 -0.041 0.000 0.641 68 G HN 2.398 nan 8.290 nan 0.000 0.530 69 T N -3.562 110.966 114.554 -0.043 0.000 2.888 69 T HA 0.722 5.072 4.350 -0.000 0.000 0.288 69 T C 0.671 175.351 174.700 -0.034 0.000 1.063 69 T CA -0.545 61.531 62.100 -0.040 0.000 1.010 69 T CB 1.666 70.505 68.868 -0.048 0.000 1.214 69 T HN 0.116 nan 8.240 nan 0.000 0.533 70 R N -0.016 120.466 120.500 -0.030 0.000 2.466 70 R HA 0.245 4.585 4.340 -0.000 0.000 0.279 70 R C -0.070 176.216 176.300 -0.022 0.000 0.976 70 R CA -0.226 55.860 56.100 -0.023 0.000 1.081 70 R CB 0.190 30.479 30.300 -0.018 0.000 1.215 70 R HN 0.555 nan 8.270 nan 0.000 0.546 71 T N 1.063 115.599 114.554 -0.030 0.000 2.845 71 T HA 0.192 4.542 4.350 -0.000 0.000 0.288 71 T C 0.114 174.796 174.700 -0.029 0.000 0.980 71 T CA 0.224 62.308 62.100 -0.027 0.000 1.071 71 T CB 1.817 70.662 68.868 -0.038 0.000 0.941 71 T HN -0.083 nan 8.240 nan 0.000 0.487 72 T N 3.954 118.501 114.554 -0.011 0.000 2.779 72 T HA 0.562 4.911 4.350 -0.000 0.000 0.280 72 T C -0.906 173.792 174.700 -0.004 0.000 0.987 72 T CA -0.565 61.521 62.100 -0.023 0.000 0.966 72 T CB 0.890 69.777 68.868 0.031 0.000 0.933 72 T HN 0.302 nan 8.240 nan 0.000 0.442 73 L N 4.374 125.549 121.223 -0.079 0.000 2.356 73 L HA 0.654 4.994 4.340 -0.000 0.000 0.277 73 L C -1.785 175.012 176.870 -0.122 0.000 0.996 73 L CA -0.656 54.165 54.840 -0.031 0.000 0.822 73 L CB 0.962 42.993 42.059 -0.047 0.000 1.256 73 L HN 0.584 nan 8.230 nan 0.000 0.413 74 Y N 4.458 124.756 120.300 -0.003 0.000 2.487 74 Y HA 0.683 5.233 4.550 -0.000 0.000 0.337 74 Y C -0.565 175.342 175.900 0.011 0.000 1.076 74 Y CA -0.639 57.465 58.100 0.006 0.000 1.115 74 Y CB 1.981 40.449 38.460 0.012 0.000 1.235 74 Y HN 0.389 nan 8.280 nan 0.000 0.468 75 L N 2.884 124.208 121.223 0.168 0.000 2.333 75 L HA 0.451 4.790 4.340 -0.000 0.000 0.280 75 L C -0.648 176.292 176.870 0.116 0.000 1.004 75 L CA -1.235 53.671 54.840 0.110 0.000 0.820 75 L CB 1.693 43.788 42.059 0.059 0.000 1.247 75 L HN 0.399 nan 8.230 nan 0.000 0.416 76 K N 3.573 124.033 120.400 0.100 0.000 2.349 76 K HA 0.160 4.480 4.320 -0.000 0.000 0.288 76 K C -0.081 176.562 176.600 0.072 0.000 1.058 76 K CA -0.075 56.265 56.287 0.089 0.000 0.953 76 K CB 0.495 33.049 32.500 0.089 0.000 0.997 76 K HN 0.287 nan 8.250 nan 0.000 0.477 77 R N 4.527 125.067 120.500 0.066 0.000 4.138 77 R HA 0.055 4.395 4.340 -0.000 0.000 0.206 77 R C -0.168 176.164 176.300 0.055 0.000 1.667 77 R CA -0.135 55.997 56.100 0.053 0.000 1.481 77 R CB 0.159 30.485 30.300 0.044 0.000 1.388 77 R HN 0.668 nan 8.270 nan 0.000 0.776 78 E N 1.001 121.240 120.200 0.065 0.000 2.418 78 E HA -0.130 4.220 4.350 -0.000 0.000 0.197 78 E C 1.091 177.735 176.600 0.074 0.000 1.026 78 E CA 0.638 57.088 56.400 0.083 0.000 0.862 78 E CB 0.207 29.980 29.700 0.121 0.000 0.799 78 E HN 0.512 nan 8.360 nan 0.000 0.518 79 D N 0.378 120.813 120.400 0.058 0.000 2.309 79 D HA -0.172 4.468 4.640 -0.000 0.000 0.212 79 D C 1.606 177.923 176.300 0.027 0.000 0.968 79 D CA 0.534 54.559 54.000 0.042 0.000 0.882 79 D CB -0.250 40.568 40.800 0.030 0.000 0.918 79 D HN 0.262 nan 8.370 nan 0.000 0.503 80 L N -0.337 120.903 121.223 0.028 0.000 2.592 80 L HA 0.181 4.520 4.340 -0.000 0.000 0.227 80 L C 0.860 177.744 176.870 0.023 0.000 1.127 80 L CA -0.545 54.307 54.840 0.020 0.000 0.884 80 L CB -0.026 42.044 42.059 0.019 0.000 1.065 80 L HN -0.001 nan 8.230 nan 0.000 0.457 81 L N 0.110 121.352 121.223 0.032 0.000 2.467 81 L HA 0.064 4.404 4.340 -0.000 0.000 0.270 81 L C 0.586 177.476 176.870 0.033 0.000 1.205 81 L CA 0.040 54.903 54.840 0.038 0.000 0.828 81 L CB 0.226 42.315 42.059 0.050 0.000 1.101 81 L HN 0.059 nan 8.230 nan 0.000 0.479 82 H N 3.001 122.025 119.070 -0.076 0.000 3.070 82 H HA 0.360 4.916 4.556 -0.000 0.000 0.313 82 H C 1.053 176.339 175.328 -0.070 0.000 0.997 82 H CA 0.892 56.867 56.048 -0.121 0.000 1.438 82 H CB 0.311 29.916 29.762 -0.261 0.000 1.455 82 H HN 0.758 nan 8.280 nan 0.000 0.575 83 G N 2.495 110.979 108.800 -0.526 0.000 2.213 83 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.236 83 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.236 83 G C 1.215 176.019 174.900 -0.161 0.000 0.991 83 G CA 0.603 45.473 45.100 -0.384 0.000 0.629 83 G HN 1.822 nan 8.290 nan 0.000 0.517 84 G N -0.995 107.748 108.800 -0.094 0.000 2.143 84 G HA2 0.342 4.302 3.960 -0.000 0.000 0.249 84 G HA3 0.342 4.302 3.960 -0.000 0.000 0.249 84 G C 0.594 175.496 174.900 0.003 0.000 0.981 84 G CA 1.198 46.281 45.100 -0.029 0.000 0.665 84 G HN 2.534 nan 8.290 nan 0.000 0.528 85 A N -1.073 121.744 122.820 -0.005 0.000 2.609 85 A HA 0.738 5.058 4.320 -0.000 0.000 0.291 85 A C 0.829 178.425 177.584 0.021 0.000 1.096 85 A CA 0.536 52.599 52.037 0.043 0.000 0.684 85 A CB 0.228 19.235 19.000 0.011 0.000 1.282 85 A HN 1.130 nan 8.150 nan 0.000 0.412 86 H N 0.429 119.517 119.070 0.031 0.000 2.518 86 H HA -0.038 4.517 4.556 -0.000 0.000 0.289 86 H C 0.935 176.301 175.328 0.063 0.000 1.051 86 H CA 1.672 57.748 56.048 0.046 0.000 1.280 86 H CB -0.143 29.644 29.762 0.041 0.000 1.380 86 H HN 0.711 nan 8.280 nan 0.000 0.566 87 K N 0.358 120.310 120.400 -0.746 0.000 2.218 87 K HA -0.111 4.208 4.320 -0.000 0.000 0.205 87 K C 2.074 178.611 176.600 -0.104 0.000 1.046 87 K CA 1.796 57.819 56.287 -0.440 0.000 0.933 87 K CB -0.002 32.332 32.500 -0.276 0.000 0.728 87 K HN 0.296 nan 8.250 nan 0.000 0.454 88 T N 1.294 115.818 114.554 -0.051 0.000 2.788 88 T HA -0.098 4.252 4.350 -0.000 0.000 0.268 88 T C 1.463 176.236 174.700 0.122 0.000 1.044 88 T CA 1.107 63.239 62.100 0.052 0.000 1.139 88 T CB -0.204 68.701 68.868 0.062 0.000 0.867 88 T HN 0.252 nan 8.240 nan 0.000 0.454 89 N N 1.871 120.647 118.700 0.127 0.000 2.043 89 N HA -0.164 4.576 4.740 -0.000 0.000 0.193 89 N C 2.090 177.783 175.510 0.305 0.000 1.037 89 N CA 1.809 54.982 53.050 0.205 0.000 0.851 89 N CB -0.471 38.136 38.487 0.200 0.000 1.027 89 N HN 0.653 nan 8.380 nan 0.000 0.422 90 Q N 0.859 120.816 119.800 0.262 0.000 2.245 90 Q HA 0.011 4.351 4.340 -0.000 0.000 0.201 90 Q C 1.888 178.014 176.000 0.210 0.000 0.955 90 Q CA 0.986 56.978 55.803 0.315 0.000 0.870 90 Q CB -0.506 28.426 28.738 0.322 0.000 0.945 90 Q HN 0.284 nan 8.270 nan 0.000 0.461 91 V N -1.456 118.549 119.914 0.152 0.000 2.626 91 V HA -0.106 4.013 4.120 -0.000 0.000 0.252 91 V C 2.018 178.143 176.094 0.051 0.000 1.067 91 V CA 1.180 63.545 62.300 0.108 0.000 1.081 91 V CB -0.719 31.147 31.823 0.072 0.000 0.686 91 V HN 0.352 nan 8.190 nan 0.000 0.468 92 L N 1.330 122.591 121.223 0.063 0.000 2.027 92 L HA 0.100 4.440 4.340 -0.000 0.000 0.206 92 L C 2.918 179.633 176.870 -0.258 0.000 1.074 92 L CA 1.713 56.554 54.840 0.002 0.000 0.745 92 L CB -1.281 40.878 42.059 0.167 0.000 0.898 92 L HN 0.452 nan 8.230 nan 0.000 0.433 93 G N -0.889 107.552 108.800 -0.598 0.000 2.446 93 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.217 93 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.217 93 G C 1.517 176.120 174.900 -0.495 0.000 1.168 93 G CA 0.448 44.637 45.100 -1.518 0.000 0.771 93 G HN 0.369 nan 8.290 nan 0.000 0.551 94 Q N 0.015 119.812 119.800 -0.006 0.000 2.167 94 Q HA 0.044 4.384 4.340 -0.000 0.000 0.202 94 Q C 3.020 179.020 176.000 -0.001 0.000 0.970 94 Q CA 0.934 56.828 55.803 0.152 0.000 0.855 94 Q CB -0.194 28.714 28.738 0.284 0.000 0.911 94 Q HN 0.495 nan 8.270 nan 0.000 0.438 95 A N 0.933 123.738 122.820 -0.024 0.000 1.902 95 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 95 A C 2.043 179.587 177.584 -0.066 0.000 1.181 95 A CA 0.987 53.005 52.037 -0.032 0.000 0.623 95 A CB -0.600 18.376 19.000 -0.041 0.000 0.818 95 A HN 0.277 nan 8.150 nan 0.000 0.443 96 L N -0.720 120.425 121.223 -0.130 0.000 2.083 96 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 96 L C 2.567 179.518 176.870 0.135 0.000 1.083 96 L CA 0.917 55.691 54.840 -0.110 0.000 0.752 96 L CB -0.500 41.281 42.059 -0.463 0.000 0.899 96 L HN 0.381 nan 8.230 nan 0.000 0.433 97 L N -0.455 120.874 121.223 0.177 0.000 2.046 97 L HA -0.211 4.128 4.340 -0.000 0.000 0.208 97 L C 2.903 179.755 176.870 -0.030 0.000 1.077 97 L CA 1.178 56.093 54.840 0.126 0.000 0.747 97 L CB -0.670 41.421 42.059 0.054 0.000 0.896 97 L HN 0.258 nan 8.230 nan 0.000 0.432 98 A N 0.263 122.996 122.820 -0.146 0.000 1.908 98 A HA -0.258 4.061 4.320 -0.000 0.000 0.218 98 A C 2.288 179.885 177.584 0.021 0.000 1.181 98 A CA 1.951 53.938 52.037 -0.084 0.000 0.627 98 A CB -0.384 18.610 19.000 -0.010 0.000 0.818 98 A HN 0.349 nan 8.150 nan 0.000 0.445 99 K N -1.005 119.408 120.400 0.021 0.000 2.097 99 K HA -0.105 4.215 4.320 -0.000 0.000 0.205 99 K C 2.316 178.946 176.600 0.050 0.000 1.050 99 K CA 1.274 57.579 56.287 0.031 0.000 0.938 99 K CB -0.154 32.351 32.500 0.008 0.000 0.718 99 K HN 0.467 nan 8.250 nan 0.000 0.442 100 R N 0.887 121.434 120.500 0.077 0.000 2.120 100 R HA -0.027 4.313 4.340 -0.000 0.000 0.234 100 R C 1.721 178.053 176.300 0.052 0.000 1.123 100 R CA 1.207 57.356 56.100 0.083 0.000 0.975 100 R CB 0.021 30.393 30.300 0.121 0.000 0.866 100 R HN 0.157 nan 8.270 nan 0.000 0.446 101 M N -0.550 119.081 119.600 0.051 0.000 2.563 101 M HA 0.141 4.621 4.480 -0.000 0.000 0.231 101 M C 0.732 177.071 176.300 0.065 0.000 1.136 101 M CA 0.757 56.093 55.300 0.060 0.000 1.026 101 M CB 0.969 33.620 32.600 0.085 0.000 1.597 101 M HN 0.471 nan 8.290 nan 0.000 0.495 102 G N 1.781 110.613 108.800 0.055 0.000 2.147 102 G HA2 -0.248 3.711 3.960 -0.000 0.000 0.244 102 G HA3 -0.248 3.711 3.960 -0.000 0.000 0.244 102 G C -0.177 174.758 174.900 0.059 0.000 1.005 102 G CA 0.049 45.178 45.100 0.048 0.000 0.713 102 G HN 0.443 nan 8.290 nan 0.000 0.515 103 K N 0.076 120.522 120.400 0.076 0.000 2.110 103 K HA 0.588 4.907 4.320 -0.000 0.000 0.263 103 K C 1.115 177.762 176.600 0.078 0.000 0.975 103 K CA 0.045 56.390 56.287 0.098 0.000 0.895 103 K CB 1.416 34.011 32.500 0.158 0.000 1.060 103 K HN 0.358 nan 8.250 nan 0.000 0.448 104 S N 0.755 116.499 115.700 0.074 0.000 2.701 104 S HA 0.156 4.626 4.470 -0.000 0.000 0.242 104 S C -0.207 174.430 174.600 0.062 0.000 1.025 104 S CA -0.536 57.696 58.200 0.053 0.000 1.016 104 S CB 0.179 63.402 63.200 0.037 0.000 0.977 104 S HN 0.591 nan 8.310 nan 0.000 0.546 105 E N 0.867 121.123 120.200 0.093 0.000 2.266 105 E HA 0.575 4.925 4.350 -0.000 0.000 0.268 105 E C -1.380 175.298 176.600 0.129 0.000 0.879 105 E CA -0.890 55.569 56.400 0.097 0.000 0.762 105 E CB 1.711 31.475 29.700 0.107 0.000 1.199 105 E HN 0.153 nan 8.360 nan 0.000 0.422 106 I N 2.832 123.459 120.570 0.094 0.000 2.509 106 I HA 0.440 4.609 4.170 -0.000 0.000 0.293 106 I C -0.430 175.729 176.117 0.070 0.000 1.020 106 I CA -0.668 60.687 61.300 0.091 0.000 1.088 106 I CB 1.606 39.639 38.000 0.056 0.000 1.267 106 I HN 0.519 nan 8.210 nan 0.000 0.430 107 I N 4.529 125.139 120.570 0.067 0.000 2.441 107 I HA 0.747 4.917 4.170 -0.000 0.000 0.295 107 I C 0.018 176.203 176.117 0.113 0.000 0.994 107 I CA -0.336 61.041 61.300 0.127 0.000 1.144 107 I CB 1.995 40.114 38.000 0.198 0.000 1.314 107 I HN 0.692 nan 8.210 nan 0.000 0.445 108 A N 5.378 128.293 122.820 0.157 0.000 2.609 108 A HA 0.816 5.135 4.320 -0.000 0.000 0.291 108 A C -1.418 176.307 177.584 0.236 0.000 1.096 108 A CA -0.548 51.575 52.037 0.143 0.000 0.684 108 A CB 2.082 21.054 19.000 -0.047 0.000 1.282 108 A HN 0.647 nan 8.150 nan 0.000 0.412 109 E N 0.350 120.697 120.200 0.244 0.000 2.343 109 E HA 0.757 5.107 4.350 -0.000 0.000 0.270 109 E C -1.508 175.183 176.600 0.152 0.000 0.895 109 E CA -0.527 55.995 56.400 0.203 0.000 0.767 109 E CB 2.142 31.950 29.700 0.180 0.000 1.248 109 E HN 0.699 nan 8.360 nan 0.000 0.440 110 T N 0.689 115.299 114.554 0.095 0.000 2.932 110 T HA 0.587 4.936 4.350 -0.000 0.000 0.318 110 T C -0.002 174.721 174.700 0.037 0.000 1.265 110 T CA 0.139 62.280 62.100 0.069 0.000 1.036 110 T CB 1.309 70.204 68.868 0.046 0.000 1.209 110 T HN 0.539 nan 8.240 nan 0.000 0.484 111 G N 1.429 110.243 108.800 0.024 0.000 2.760 111 G HA2 0.399 4.359 3.960 -0.000 0.000 0.214 111 G HA3 0.399 4.359 3.960 -0.000 0.000 0.214 111 G C 1.675 176.585 174.900 0.016 0.000 1.212 111 G CA 0.707 45.817 45.100 0.017 0.000 0.858 111 G HN 0.936 nan 8.290 nan 0.000 0.611 112 A N -0.339 122.490 122.820 0.015 0.000 2.015 112 A HA 0.371 4.691 4.320 -0.000 0.000 0.219 112 A C 2.184 179.779 177.584 0.018 0.000 1.163 112 A CA 1.944 53.990 52.037 0.016 0.000 0.646 112 A CB -0.636 18.371 19.000 0.011 0.000 0.806 112 A HN 1.828 nan 8.150 nan 0.000 0.448 113 G N -1.961 106.850 108.800 0.017 0.000 2.194 113 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.236 113 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.236 113 G C 0.909 175.810 174.900 0.002 0.000 0.987 113 G CA 0.624 45.729 45.100 0.009 0.000 0.635 113 G HN 0.537 nan 8.290 nan 0.000 0.520 114 Q N -0.896 118.912 119.800 0.012 0.000 2.083 114 Q HA -0.011 4.329 4.340 -0.000 0.000 0.198 114 Q C 2.032 178.037 176.000 0.009 0.000 0.969 114 Q CA 1.470 57.275 55.803 0.004 0.000 0.838 114 Q CB -0.161 28.583 28.738 0.010 0.000 0.900 114 Q HN 0.689 nan 8.270 nan 0.000 0.436 115 H N 0.438 119.467 119.070 -0.067 0.000 2.423 115 H HA -0.013 4.542 4.556 -0.000 0.000 0.297 115 H C 1.948 177.237 175.328 -0.065 0.000 1.075 115 H CA 1.619 57.618 56.048 -0.081 0.000 1.342 115 H CB -0.427 29.278 29.762 -0.096 0.000 1.395 115 H HN 0.272 nan 8.280 nan 0.000 0.530 116 G N 0.021 108.737 108.800 -0.139 0.000 2.446 116 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.217 116 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.217 116 G C 1.851 176.647 174.900 -0.173 0.000 1.168 116 G CA 1.268 46.257 45.100 -0.185 0.000 0.771 116 G HN 0.381 nan 8.290 nan 0.000 0.551 117 V N 1.636 121.481 119.914 -0.114 0.000 2.287 117 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 117 V C 3.343 179.370 176.094 -0.111 0.000 1.053 117 V CA 2.109 64.351 62.300 -0.097 0.000 1.027 117 V CB -0.968 30.811 31.823 -0.072 0.000 0.646 117 V HN 0.498 nan 8.190 nan 0.000 0.447 118 A N -0.343 122.401 122.820 -0.126 0.000 1.883 118 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 118 A C 2.495 180.003 177.584 -0.128 0.000 1.186 118 A CA 2.413 54.388 52.037 -0.104 0.000 0.624 118 A CB -0.835 18.126 19.000 -0.065 0.000 0.822 118 A HN 0.508 nan 8.150 nan 0.000 0.444 119 S N -0.244 115.296 115.700 -0.266 0.000 2.382 119 S HA -0.038 4.432 4.470 -0.000 0.000 0.228 119 S C 2.265 176.789 174.600 -0.126 0.000 1.027 119 S CA 1.208 59.268 58.200 -0.233 0.000 0.991 119 S CB -0.442 62.513 63.200 -0.409 0.000 0.823 119 S HN 0.800 nan 8.310 nan 0.000 0.469 120 A N 1.762 124.510 122.820 -0.119 0.000 1.930 120 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 120 A C 2.176 179.737 177.584 -0.037 0.000 1.175 120 A CA 1.474 53.466 52.037 -0.075 0.000 0.627 120 A CB -0.684 18.268 19.000 -0.079 0.000 0.815 120 A HN 0.532 nan 8.150 nan 0.000 0.443 121 L N -1.792 119.420 121.223 -0.017 0.000 2.093 121 L HA 0.150 4.490 4.340 -0.000 0.000 0.208 121 L C 2.378 179.290 176.870 0.068 0.000 1.085 121 L CA 2.121 56.998 54.840 0.061 0.000 0.755 121 L CB -1.217 40.913 42.059 0.118 0.000 0.904 121 L HN 0.160 nan 8.230 nan 0.000 0.435 122 A N -0.124 122.716 122.820 0.034 0.000 1.898 122 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 122 A C 2.428 179.984 177.584 -0.045 0.000 1.181 122 A CA 1.867 53.901 52.037 -0.005 0.000 0.620 122 A CB -0.991 18.009 19.000 0.001 0.000 0.819 122 A HN 0.547 nan 8.150 nan 0.000 0.442 123 S N -0.154 115.526 115.700 -0.032 0.000 2.383 123 S HA -0.009 4.461 4.470 -0.000 0.000 0.227 123 S C 2.290 176.868 174.600 -0.038 0.000 1.026 123 S CA 1.071 59.252 58.200 -0.032 0.000 0.981 123 S CB -0.412 62.772 63.200 -0.027 0.000 0.818 123 S HN 0.782 nan 8.310 nan 0.000 0.472 124 A N 1.431 124.233 122.820 -0.030 0.000 1.877 124 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 124 A C 2.118 179.672 177.584 -0.051 0.000 1.186 124 A CA 1.419 53.440 52.037 -0.027 0.000 0.620 124 A CB -0.781 18.217 19.000 -0.004 0.000 0.822 124 A HN 0.422 nan 8.150 nan 0.000 0.443 125 L N -0.570 120.601 121.223 -0.088 0.000 2.046 125 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 125 L C 1.798 178.569 176.870 -0.165 0.000 1.077 125 L CA 1.751 56.477 54.840 -0.189 0.000 0.747 125 L CB -0.266 41.529 42.059 -0.440 0.000 0.896 125 L HN 0.378 nan 8.230 nan 0.000 0.432 126 L N -0.666 120.478 121.223 -0.133 0.000 2.653 126 L HA 0.323 4.662 4.340 -0.000 0.000 0.231 126 L C 1.212 178.043 176.870 -0.065 0.000 1.153 126 L CA 0.380 55.156 54.840 -0.107 0.000 0.933 126 L CB -0.475 41.517 42.059 -0.111 0.000 1.175 126 L HN 0.480 nan 8.230 nan 0.000 0.473 127 G N 0.880 109.648 108.800 -0.053 0.000 2.176 127 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.252 127 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.252 127 G C -0.020 174.870 174.900 -0.018 0.000 1.024 127 G CA -0.115 44.965 45.100 -0.032 0.000 0.755 127 G HN 0.253 nan 8.290 nan 0.000 0.507 128 L N -0.308 120.906 121.223 -0.016 0.000 2.309 128 L HA 0.474 4.813 4.340 -0.000 0.000 0.282 128 L C 0.722 177.593 176.870 0.001 0.000 1.036 128 L CA -0.889 53.952 54.840 0.002 0.000 0.806 128 L CB 1.337 43.402 42.059 0.010 0.000 1.220 128 L HN 0.007 nan 8.230 nan 0.000 0.429 129 K N 2.139 122.546 120.400 0.012 0.000 2.316 129 K HA 0.262 4.582 4.320 -0.000 0.000 0.289 129 K C -0.759 175.847 176.600 0.009 0.000 1.070 129 K CA -0.289 56.002 56.287 0.007 0.000 0.928 129 K CB 1.064 33.573 32.500 0.015 0.000 1.039 129 K HN 0.498 nan 8.250 nan 0.000 0.480 130 C N 4.942 124.236 119.300 -0.011 0.000 2.322 130 C HA 0.485 4.944 4.460 -0.000 0.000 0.324 130 C C -0.509 174.455 174.990 -0.043 0.000 1.284 130 C CA -0.748 58.258 59.018 -0.020 0.000 1.606 130 C CB -0.094 27.624 27.740 -0.037 0.000 2.251 130 C HN 0.956 nan 8.230 nan 0.000 0.502 131 R N 5.662 126.133 120.500 -0.047 0.000 2.534 131 R HA 0.799 5.139 4.340 -0.000 0.000 0.301 131 R C -1.615 174.600 176.300 -0.142 0.000 0.961 131 R CA -0.714 55.312 56.100 -0.123 0.000 0.871 131 R CB 0.981 31.192 30.300 -0.149 0.000 1.170 131 R HN 0.684 nan 8.270 nan 0.000 0.446 132 I N 3.653 124.109 120.570 -0.190 0.000 2.410 132 I HA 0.276 4.446 4.170 -0.000 0.000 0.286 132 I C -0.852 175.165 176.117 -0.166 0.000 1.009 132 I CA -1.137 60.099 61.300 -0.107 0.000 1.111 132 I CB 1.365 39.318 38.000 -0.078 0.000 1.262 132 I HN 0.565 nan 8.210 nan 0.000 0.443 133 Y N 6.436 126.746 120.300 0.017 0.000 2.319 133 Y HA 0.485 5.035 4.550 -0.000 0.000 0.328 133 Y C 0.299 176.199 175.900 0.000 0.000 1.133 133 Y CA -0.002 58.105 58.100 0.012 0.000 1.265 133 Y CB 1.172 39.644 38.460 0.019 0.000 1.218 133 Y HN 0.480 nan 8.280 nan 0.000 0.508 134 M N 2.225 121.892 119.600 0.113 0.000 2.277 134 M HA 0.473 4.953 4.480 -0.000 0.000 0.282 134 M C -0.315 175.990 176.300 0.009 0.000 1.074 134 M CA -0.534 54.795 55.300 0.048 0.000 0.954 134 M CB 1.430 34.037 32.600 0.010 0.000 1.672 134 M HN 0.789 nan 8.290 nan 0.000 0.471 135 G N 2.178 110.978 108.800 0.001 0.000 2.353 135 G HA2 0.339 4.299 3.960 -0.000 0.000 0.239 135 G HA3 0.339 4.299 3.960 -0.000 0.000 0.239 135 G C 0.821 175.669 174.900 -0.088 0.000 1.295 135 G CA 0.294 45.371 45.100 -0.039 0.000 0.884 135 G HN 1.068 nan 8.290 nan 0.000 0.537 136 A N 2.492 125.197 122.820 -0.192 0.000 1.986 136 A HA -0.119 4.201 4.320 -0.000 0.000 0.220 136 A C 2.319 179.847 177.584 -0.094 0.000 1.171 136 A CA 1.912 53.805 52.037 -0.240 0.000 0.640 136 A CB -0.240 18.424 19.000 -0.560 0.000 0.811 136 A HN 0.721 nan 8.150 nan 0.000 0.451 137 K N -0.611 119.756 120.400 -0.056 0.000 2.097 137 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 137 K C 1.269 177.863 176.600 -0.011 0.000 1.050 137 K CA 1.297 57.574 56.287 -0.018 0.000 0.938 137 K CB -0.156 32.341 32.500 -0.005 0.000 0.718 137 K HN 0.385 nan 8.250 nan 0.000 0.442 138 D N 0.444 120.835 120.400 -0.014 0.000 2.162 138 D HA -0.081 4.559 4.640 -0.000 0.000 0.203 138 D C 1.971 178.268 176.300 -0.004 0.000 0.967 138 D CA 0.643 54.641 54.000 -0.003 0.000 0.840 138 D CB -0.062 40.739 40.800 0.001 0.000 0.972 138 D HN -0.109 nan 8.370 nan 0.000 0.482 139 V N 1.588 121.492 119.914 -0.016 0.000 2.255 139 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 139 V C 2.271 178.364 176.094 -0.002 0.000 1.051 139 V CA 1.791 64.085 62.300 -0.011 0.000 1.018 139 V CB -0.430 31.378 31.823 -0.025 0.000 0.641 139 V HN 0.226 nan 8.190 nan 0.000 0.445 140 E N -0.209 119.988 120.200 -0.005 0.000 2.097 140 E HA -0.241 4.109 4.350 -0.000 0.000 0.196 140 E C 2.232 178.831 176.600 -0.001 0.000 1.000 140 E CA 1.326 57.726 56.400 -0.000 0.000 0.804 140 E CB -0.195 29.507 29.700 0.003 0.000 0.740 140 E HN 0.554 nan 8.360 nan 0.000 0.454 141 R N -0.116 120.385 120.500 0.001 0.000 2.317 141 R HA 0.081 4.421 4.340 -0.000 0.000 0.208 141 R C 0.486 176.790 176.300 0.005 0.000 0.914 141 R CA 0.253 56.355 56.100 0.003 0.000 1.060 141 R CB 0.558 30.864 30.300 0.011 0.000 1.015 141 R HN 0.049 nan 8.270 nan 0.000 0.498 142 Q N -0.165 119.640 119.800 0.008 0.000 2.333 142 Q HA 0.100 4.439 4.340 -0.000 0.000 0.365 142 Q C 0.816 176.830 176.000 0.024 0.000 0.882 142 Q CA -0.002 55.811 55.803 0.016 0.000 1.124 142 Q CB 1.516 30.265 28.738 0.019 0.000 1.345 142 Q HN 0.184 nan 8.270 nan 0.000 0.409 143 S N 0.482 116.190 115.700 0.014 0.000 2.372 143 S HA -0.146 4.324 4.470 -0.000 0.000 0.227 143 S C -0.824 173.815 174.600 0.064 0.000 1.044 143 S CA 1.409 59.622 58.200 0.022 0.000 1.050 143 S CB -1.226 61.964 63.200 -0.017 0.000 0.901 143 S HN 0.195 nan 8.310 nan 0.000 0.447 144 P HA -0.030 nan 4.420 nan 0.000 0.214 144 P C 1.182 178.548 177.300 0.110 0.000 1.163 144 P CA 1.360 64.520 63.100 0.100 0.000 0.883 144 P CB -0.216 31.526 31.700 0.069 0.000 0.788 145 N N -0.943 117.796 118.700 0.066 0.000 2.188 145 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 145 N C 1.725 177.258 175.510 0.038 0.000 1.018 145 N CA 0.859 53.932 53.050 0.039 0.000 0.858 145 N CB -1.125 37.375 38.487 0.023 0.000 0.989 145 N HN -0.030 nan 8.380 nan 0.000 0.426 146 V N 0.872 120.821 119.914 0.059 0.000 2.287 146 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 146 V C 2.026 178.186 176.094 0.111 0.000 1.053 146 V CA 1.353 63.691 62.300 0.063 0.000 1.027 146 V CB -0.677 31.184 31.823 0.063 0.000 0.646 146 V HN 0.152 nan 8.190 nan 0.000 0.447 147 F N 1.225 121.166 119.950 -0.015 0.000 2.134 147 F HA -0.120 4.407 4.527 -0.000 0.000 0.299 147 F C 2.543 178.337 175.800 -0.011 0.000 1.097 147 F CA 1.544 59.536 58.000 -0.013 0.000 1.264 147 F CB -0.395 38.598 39.000 -0.011 0.000 1.001 147 F HN -0.009 nan 8.300 nan 0.000 0.479 148 R N -0.416 120.026 120.500 -0.097 0.000 2.083 148 R HA -0.209 4.131 4.340 -0.000 0.000 0.237 148 R C 2.307 178.506 176.300 -0.170 0.000 1.137 148 R CA 2.142 58.135 56.100 -0.179 0.000 0.951 148 R CB -0.523 29.731 30.300 -0.076 0.000 0.851 148 R HN 0.336 nan 8.270 nan 0.000 0.434 149 M N -0.134 119.406 119.600 -0.100 0.000 2.080 149 M HA -0.189 4.291 4.480 -0.000 0.000 0.260 149 M C 2.284 178.521 176.300 -0.105 0.000 1.068 149 M CA 1.785 57.032 55.300 -0.090 0.000 1.109 149 M CB -0.276 32.286 32.600 -0.063 0.000 1.342 149 M HN 0.084 nan 8.290 nan 0.000 0.405 150 R N 0.239 120.676 120.500 -0.105 0.000 2.115 150 R HA -0.025 4.315 4.340 -0.000 0.000 0.230 150 R C 2.143 178.346 176.300 -0.162 0.000 1.111 150 R CA 1.003 57.048 56.100 -0.092 0.000 0.976 150 R CB -0.452 29.842 30.300 -0.010 0.000 0.870 150 R HN 0.365 nan 8.270 nan 0.000 0.445 151 L N 0.273 121.300 121.223 -0.327 0.000 2.042 151 L HA -0.179 4.160 4.340 -0.000 0.000 0.210 151 L C 2.128 178.897 176.870 -0.168 0.000 1.076 151 L CA 1.361 56.007 54.840 -0.324 0.000 0.749 151 L CB -0.213 41.565 42.059 -0.468 0.000 0.893 151 L HN 0.242 nan 8.230 nan 0.000 0.432 152 M N -0.789 118.729 119.600 -0.137 0.000 2.633 152 M HA 0.091 4.571 4.480 -0.000 0.000 0.226 152 M C 1.266 177.530 176.300 -0.059 0.000 1.137 152 M CA 0.752 56.006 55.300 -0.077 0.000 1.020 152 M CB 0.033 32.597 32.600 -0.060 0.000 1.675 152 M HN 0.447 nan 8.290 nan 0.000 0.500 153 G N 0.462 109.223 108.800 -0.065 0.000 2.176 153 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.253 153 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.253 153 G C 0.172 175.045 174.900 -0.045 0.000 0.979 153 G CA 0.074 45.147 45.100 -0.046 0.000 0.641 153 G HN 0.680 nan 8.290 nan 0.000 0.530 154 A N -0.060 122.727 122.820 -0.055 0.000 2.322 154 A HA 0.652 4.972 4.320 -0.000 0.000 0.269 154 A C 0.434 177.984 177.584 -0.057 0.000 1.094 154 A CA 0.474 52.477 52.037 -0.057 0.000 0.807 154 A CB 0.523 19.482 19.000 -0.068 0.000 1.047 154 A HN 0.681 nan 8.150 nan 0.000 0.487 155 E N 1.759 121.919 120.200 -0.066 0.000 2.089 155 E HA 0.419 4.769 4.350 -0.000 0.000 0.284 155 E C -1.315 175.223 176.600 -0.104 0.000 1.023 155 E CA -0.389 55.967 56.400 -0.074 0.000 0.819 155 E CB 0.669 30.320 29.700 -0.081 0.000 1.076 155 E HN 0.339 nan 8.360 nan 0.000 0.396 156 V N 7.361 127.227 119.914 -0.079 0.000 2.348 156 V HA 0.234 4.354 4.120 -0.000 0.000 0.270 156 V C 0.159 176.198 176.094 -0.091 0.000 1.037 156 V CA -0.402 61.849 62.300 -0.083 0.000 0.872 156 V CB 0.738 32.538 31.823 -0.039 0.000 1.002 156 V HN 0.644 nan 8.190 nan 0.000 0.464 157 I N 8.041 128.517 120.570 -0.157 0.000 2.306 157 I HA 0.325 4.495 4.170 -0.000 0.000 0.288 157 I C -2.346 173.746 176.117 -0.041 0.000 1.036 157 I CA -1.995 59.222 61.300 -0.137 0.000 1.221 157 I CB 1.552 39.352 38.000 -0.334 0.000 1.385 157 I HN 0.399 nan 8.210 nan 0.000 0.472 158 P HA 0.103 nan 4.420 nan 0.000 0.276 158 P C -0.458 176.793 177.300 -0.082 0.000 1.253 158 P CA -0.112 62.955 63.100 -0.056 0.000 0.766 158 P CB 0.730 32.401 31.700 -0.047 0.000 0.845 159 V N 5.216 125.071 119.914 -0.098 0.000 2.364 159 V HA 0.128 4.248 4.120 -0.000 0.000 0.272 159 V C 1.260 177.243 176.094 -0.185 0.000 1.036 159 V CA -0.093 62.183 62.300 -0.040 0.000 0.880 159 V CB 0.401 32.260 31.823 0.060 0.000 0.991 159 V HN 0.649 nan 8.190 nan 0.000 0.460 160 H N 1.519 120.620 119.070 0.051 0.000 2.648 160 H HA 0.118 4.674 4.556 -0.000 0.000 0.265 160 H C 1.504 176.851 175.328 0.030 0.000 0.961 160 H CA 0.516 56.586 56.048 0.036 0.000 1.185 160 H CB 0.818 30.599 29.762 0.032 0.000 1.449 160 H HN 0.695 nan 8.280 nan 0.000 0.523 161 S N 0.249 116.028 115.700 0.132 0.000 2.580 161 S HA 0.291 4.761 4.470 -0.000 0.000 0.266 161 S C 1.357 175.989 174.600 0.053 0.000 1.354 161 S CA 0.206 58.455 58.200 0.082 0.000 1.008 161 S CB 1.302 64.538 63.200 0.060 0.000 0.898 161 S HN 0.601 nan 8.310 nan 0.000 0.555 162 G N 1.695 110.519 108.800 0.040 0.000 2.614 162 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.303 162 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.303 162 G C 0.854 175.773 174.900 0.031 0.000 1.270 162 G CA 1.089 46.206 45.100 0.029 0.000 0.988 162 G HN 2.105 nan 8.290 nan 0.000 0.551 163 S N 0.362 116.075 115.700 0.023 0.000 2.631 163 S HA 0.506 4.975 4.470 -0.000 0.000 0.217 163 S C 1.566 176.177 174.600 0.018 0.000 0.958 163 S CA 1.260 59.473 58.200 0.021 0.000 0.920 163 S CB 0.114 63.323 63.200 0.015 0.000 0.776 163 S HN 2.584 nan 8.310 nan 0.000 0.517 164 A N 0.802 123.630 122.820 0.015 0.000 2.745 164 A HA -0.135 4.185 4.320 -0.000 0.000 0.296 164 A C 0.825 178.397 177.584 -0.019 0.000 1.500 164 A CA 1.064 53.094 52.037 -0.013 0.000 0.766 164 A CB -2.594 16.396 19.000 -0.018 0.000 1.030 164 A HN 1.236 nan 8.150 nan 0.000 0.489 165 T N -4.769 109.781 114.554 -0.006 0.000 2.718 165 T HA 0.667 5.017 4.350 -0.000 0.000 0.267 165 T C 1.060 175.761 174.700 0.001 0.000 0.957 165 T CA -0.077 62.022 62.100 -0.001 0.000 1.025 165 T CB 0.477 69.348 68.868 0.006 0.000 1.355 165 T HN 1.147 nan 8.240 nan 0.000 0.572 166 L N 1.312 122.538 121.223 0.005 0.000 2.046 166 L HA 0.072 4.412 4.340 -0.000 0.000 0.208 166 L C 2.718 179.580 176.870 -0.013 0.000 1.077 166 L CA 2.282 57.123 54.840 0.001 0.000 0.747 166 L CB -1.111 40.951 42.059 0.004 0.000 0.896 166 L HN 0.890 nan 8.230 nan 0.000 0.432 167 K N -1.404 118.991 120.400 -0.008 0.000 2.152 167 K HA -0.178 4.142 4.320 -0.000 0.000 0.206 167 K C 1.459 178.047 176.600 -0.019 0.000 1.048 167 K CA 1.752 58.031 56.287 -0.014 0.000 0.933 167 K CB -0.716 31.795 32.500 0.018 0.000 0.721 167 K HN 0.400 nan 8.250 nan 0.000 0.447 168 D N 1.531 121.926 120.400 -0.009 0.000 2.149 168 D HA -0.071 4.569 4.640 -0.000 0.000 0.201 168 D C 2.107 178.392 176.300 -0.025 0.000 0.972 168 D CA 1.315 55.308 54.000 -0.012 0.000 0.835 168 D CB -0.061 40.740 40.800 0.002 0.000 0.966 168 D HN 0.415 nan 8.370 nan 0.000 0.476 169 A N 1.039 123.857 122.820 -0.004 0.000 1.902 169 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 169 A C 2.574 180.130 177.584 -0.048 0.000 1.181 169 A CA 1.156 53.208 52.037 0.025 0.000 0.623 169 A CB -0.965 18.084 19.000 0.081 0.000 0.818 169 A HN 0.315 nan 8.150 nan 0.000 0.443 170 C N -0.108 119.160 119.300 -0.053 0.000 2.413 170 C HA -0.132 4.328 4.460 -0.000 0.000 0.276 170 C C 2.788 177.698 174.990 -0.133 0.000 1.236 170 C CA 1.295 60.262 59.018 -0.084 0.000 1.735 170 C CB -1.473 26.204 27.740 -0.104 0.000 2.031 170 C HN 0.810 nan 8.230 nan 0.000 0.474 171 N N 1.188 119.825 118.700 -0.104 0.000 2.069 171 N HA -0.163 4.576 4.740 -0.000 0.000 0.191 171 N C 1.637 177.046 175.510 -0.169 0.000 1.031 171 N CA 1.771 54.763 53.050 -0.098 0.000 0.852 171 N CB -0.450 38.004 38.487 -0.055 0.000 1.018 171 N HN 0.510 nan 8.380 nan 0.000 0.423 172 E N 0.508 120.562 120.200 -0.244 0.000 2.077 172 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 172 E C 1.929 178.109 176.600 -0.699 0.000 0.989 172 E CA 1.096 57.243 56.400 -0.421 0.000 0.800 172 E CB -0.452 28.958 29.700 -0.484 0.000 0.746 172 E HN 0.527 nan 8.360 nan 0.000 0.452 173 A N 1.202 123.583 122.820 -0.731 0.000 1.902 173 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 173 A C 2.351 179.766 177.584 -0.281 0.000 1.181 173 A CA 1.035 52.749 52.037 -0.539 0.000 0.623 173 A CB -0.621 18.265 19.000 -0.189 0.000 0.818 173 A HN 0.160 nan 8.150 nan 0.000 0.443 174 L N -1.048 120.014 121.223 -0.270 0.000 2.156 174 L HA -0.104 4.235 4.340 -0.000 0.000 0.208 174 L C 3.050 179.917 176.870 -0.004 0.000 1.095 174 L CA 0.789 55.555 54.840 -0.124 0.000 0.770 174 L CB -0.516 41.467 42.059 -0.127 0.000 0.914 174 L HN 0.435 nan 8.230 nan 0.000 0.439 175 A N 0.009 122.789 122.820 -0.067 0.000 1.902 175 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 175 A C 2.063 179.661 177.584 0.023 0.000 1.181 175 A CA 1.969 53.991 52.037 -0.026 0.000 0.623 175 A CB -0.555 18.413 19.000 -0.054 0.000 0.818 175 A HN 0.414 nan 8.150 nan 0.000 0.443 176 D N -1.369 119.033 120.400 0.003 0.000 2.092 176 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 176 D C 1.724 178.153 176.300 0.215 0.000 0.994 176 D CA 1.518 55.584 54.000 0.110 0.000 0.828 176 D CB -0.466 40.422 40.800 0.148 0.000 0.963 176 D HN 0.520 nan 8.370 nan 0.000 0.450 177 W N 1.779 123.086 121.300 0.012 0.000 2.325 177 W HA -0.203 4.457 4.660 0.000 0.000 0.299 177 W C 2.784 179.393 176.519 0.151 0.000 1.215 177 W CA 2.855 60.245 57.345 0.076 0.000 1.244 177 W CB -0.941 28.515 29.460 -0.006 0.000 1.140 177 W HN 0.151 nan 8.180 nan 0.000 0.523 178 S N -1.056 114.726 115.700 0.137 0.000 2.419 178 S HA -0.064 4.405 4.470 -0.000 0.000 0.233 178 S C 1.998 176.674 174.600 0.127 0.000 1.016 178 S CA 1.480 59.709 58.200 0.048 0.000 0.974 178 S CB -0.947 62.260 63.200 0.011 0.000 0.786 178 S HN 0.248 nan 8.310 nan 0.000 0.492 179 G N 0.770 109.624 108.800 0.090 0.000 2.595 179 G HA2 0.123 4.082 3.960 -0.000 0.000 0.213 179 G HA3 0.123 4.082 3.960 -0.000 0.000 0.213 179 G C 1.334 176.212 174.900 -0.037 0.000 1.141 179 G CA 0.504 45.622 45.100 0.030 0.000 0.806 179 G HN 0.785 nan 8.290 nan 0.000 0.530 180 S N 0.026 115.744 115.700 0.031 0.000 2.593 180 S HA 0.125 4.595 4.470 -0.000 0.000 0.236 180 S C 1.700 176.317 174.600 0.028 0.000 0.991 180 S CA -0.091 58.121 58.200 0.019 0.000 0.963 180 S CB -0.559 62.720 63.200 0.132 0.000 0.865 180 S HN 0.554 nan 8.310 nan 0.000 0.488 181 Y N 1.415 121.707 120.300 -0.014 0.000 2.483 181 Y HA 0.109 4.658 4.550 -0.001 0.000 0.291 181 Y C 1.878 177.818 175.900 0.066 0.000 1.143 181 Y CA 0.997 59.075 58.100 -0.038 0.000 1.289 181 Y CB -0.577 37.545 38.460 -0.563 0.000 0.983 181 Y HN 0.431 nan 8.280 nan 0.000 0.556 182 E N 1.088 121.067 120.200 -0.368 0.000 2.150 182 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 182 E C 1.493 178.103 176.600 0.016 0.000 0.985 182 E CA 1.922 58.229 56.400 -0.155 0.000 0.814 182 E CB -0.030 29.532 29.700 -0.229 0.000 0.752 182 E HN 0.658 nan 8.360 nan 0.000 0.466 183 T N -2.922 111.655 114.554 0.040 0.000 3.040 183 T HA 0.555 4.905 4.350 -0.000 0.000 0.266 183 T C 0.105 174.903 174.700 0.164 0.000 1.005 183 T CA -0.068 62.085 62.100 0.087 0.000 0.906 183 T CB 1.073 69.972 68.868 0.051 0.000 1.082 183 T HN 0.170 nan 8.240 nan 0.000 0.531 184 A N 1.101 124.076 122.820 0.260 0.000 2.435 184 A HA 0.718 5.038 4.320 -0.000 0.000 0.304 184 A C -1.380 176.524 177.584 0.534 0.000 1.064 184 A CA -0.807 51.432 52.037 0.336 0.000 0.727 184 A CB 1.206 20.404 19.000 0.330 0.000 1.284 184 A HN 0.546 nan 8.150 nan 0.000 0.415 185 H N 0.593 119.836 119.070 0.288 0.000 2.466 185 H HA 0.532 5.088 4.556 -0.000 0.000 0.338 185 H C -1.645 173.659 175.328 -0.039 0.000 1.091 185 H CA -0.567 55.633 56.048 0.253 0.000 1.207 185 H CB 0.934 30.804 29.762 0.179 0.000 1.466 185 H HN 0.591 nan 8.280 nan 0.000 0.493 186 Y N 5.940 125.451 120.300 -1.314 0.000 2.486 186 Y HA 0.197 4.747 4.550 -0.000 0.000 0.348 186 Y C -0.539 174.734 175.900 -1.046 0.000 1.000 186 Y CA -0.871 56.441 58.100 -1.314 0.000 1.253 186 Y CB 0.232 37.431 38.460 -2.103 0.000 1.140 186 Y HN 0.743 nan 8.280 nan 0.000 0.526 187 M N 8.828 127.882 119.600 -0.910 0.000 2.151 187 M HA 0.281 4.761 4.480 -0.000 0.000 0.349 187 M C -1.418 174.451 176.300 -0.717 0.000 1.284 187 M CA -0.406 54.586 55.300 -0.513 0.000 1.173 187 M CB 0.035 32.578 32.600 -0.094 0.000 1.469 187 M HN 0.740 nan 8.290 nan 0.000 0.439 188 L N 3.964 124.613 121.223 -0.957 0.000 2.380 188 L HA 0.393 4.733 4.340 -0.000 0.000 0.273 188 L C 1.101 177.618 176.870 -0.588 0.000 1.138 188 L CA 0.080 54.358 54.840 -0.937 0.000 0.832 188 L CB 1.170 42.476 42.059 -1.254 0.000 1.124 188 L HN 0.877 nan 8.230 nan 0.000 0.454 189 G N 1.889 110.166 108.800 -0.872 0.000 3.189 189 G HA2 0.104 4.064 3.960 -0.000 0.000 0.225 189 G HA3 0.104 4.064 3.960 -0.000 0.000 0.225 189 G C 0.263 174.889 174.900 -0.457 0.000 1.159 189 G CA 0.337 44.793 45.100 -1.073 0.000 0.763 189 G HN 0.571 nan 8.290 nan 0.000 0.549 190 T N -1.574 112.795 114.554 -0.310 0.000 2.696 190 T HA 0.549 4.899 4.350 -0.000 0.000 0.291 190 T C -0.658 173.992 174.700 -0.084 0.000 1.095 190 T CA 0.230 62.227 62.100 -0.172 0.000 1.026 190 T CB 1.329 70.046 68.868 -0.251 0.000 1.390 190 T HN 0.204 nan 8.240 nan 0.000 0.513 191 A N 1.095 123.900 122.820 -0.024 0.000 3.202 191 A HA 0.751 5.071 4.320 -0.000 0.000 0.258 191 A C 0.435 178.034 177.584 0.025 0.000 1.572 191 A CA 0.315 52.355 52.037 0.006 0.000 1.241 191 A CB -1.466 17.547 19.000 0.022 0.000 1.127 191 A HN 1.157 nan 8.150 nan 0.000 0.648 192 A N -0.743 122.087 122.820 0.016 0.000 2.535 192 A HA 0.969 5.289 4.320 -0.000 0.000 0.296 192 A C 0.456 177.978 177.584 -0.103 0.000 1.248 192 A CA -0.066 52.005 52.037 0.057 0.000 0.686 192 A CB 0.150 19.282 19.000 0.220 0.000 1.315 192 A HN 2.318 nan 8.150 nan 0.000 0.460 193 G N -1.356 107.284 108.800 -0.266 0.000 2.698 193 G HA2 0.086 4.046 3.960 -0.000 0.000 0.225 193 G HA3 0.086 4.046 3.960 -0.000 0.000 0.225 193 G C -3.081 171.670 174.900 -0.248 0.000 1.345 193 G CA -0.211 44.421 45.100 -0.780 0.000 0.871 193 G HN 1.008 nan 8.290 nan 0.000 0.540 194 P HA 0.289 nan 4.420 nan 0.000 0.277 194 P C -0.280 177.082 177.300 0.104 0.000 1.240 194 P CA -0.146 62.965 63.100 0.018 0.000 0.798 194 P CB 0.801 32.527 31.700 0.044 0.000 0.979 195 H N 4.082 123.131 119.070 -0.035 0.000 3.001 195 H HA 0.054 4.609 4.556 -0.000 0.000 0.334 195 H C -1.489 173.785 175.328 -0.091 0.000 1.034 195 H CA -0.667 55.336 56.048 -0.074 0.000 1.420 195 H CB 0.321 30.000 29.762 -0.138 0.000 1.405 195 H HN 0.254 nan 8.280 nan 0.000 0.593 196 P HA -0.003 nan 4.420 nan 0.000 0.263 196 P C 0.182 177.122 177.300 -0.600 0.000 1.448 196 P CA 0.170 62.628 63.100 -1.071 0.000 0.983 196 P CB 0.018 31.073 31.700 -1.075 0.000 1.481 197 Y N 1.468 121.598 120.300 -0.282 0.000 2.145 197 Y HA -0.091 4.459 4.550 -0.000 0.000 0.286 197 Y C -0.221 175.565 175.900 -0.190 0.000 1.145 197 Y CA 1.974 59.931 58.100 -0.237 0.000 1.148 197 Y CB -2.372 35.969 38.460 -0.198 0.000 0.981 197 Y HN 0.178 nan 8.280 nan 0.000 0.507 198 P HA -0.131 nan 4.420 nan 0.000 0.216 198 P C 1.524 178.835 177.300 0.018 0.000 1.150 198 P CA 2.323 65.452 63.100 0.049 0.000 0.837 198 P CB -0.039 31.749 31.700 0.146 0.000 0.786 199 T N -0.709 113.858 114.554 0.022 0.000 2.737 199 T HA -0.073 4.276 4.350 -0.000 0.000 0.265 199 T C 1.767 176.255 174.700 -0.353 0.000 1.038 199 T CA 1.037 63.109 62.100 -0.047 0.000 1.144 199 T CB -0.865 67.990 68.868 -0.022 0.000 0.866 199 T HN 0.049 nan 8.240 nan 0.000 0.434 200 I N 0.885 121.030 120.570 -0.709 0.000 2.226 200 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 200 I C 2.416 178.181 176.117 -0.586 0.000 1.100 200 I CA 0.940 61.569 61.300 -1.118 0.000 1.374 200 I CB -0.340 36.994 38.000 -1.111 0.000 1.057 200 I HN 0.090 nan 8.210 nan 0.000 0.413 201 V N 0.800 120.570 119.914 -0.239 0.000 2.427 201 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 201 V C 2.597 178.716 176.094 0.041 0.000 1.051 201 V CA 1.762 64.049 62.300 -0.022 0.000 1.048 201 V CB -0.802 31.029 31.823 0.015 0.000 0.666 201 V HN 0.427 nan 8.190 nan 0.000 0.456 202 R N 0.242 120.739 120.500 -0.004 0.000 2.070 202 R HA -0.172 4.168 4.340 -0.000 0.000 0.233 202 R C 2.269 178.638 176.300 0.116 0.000 1.137 202 R CA 1.732 57.864 56.100 0.053 0.000 0.945 202 R CB -0.203 30.120 30.300 0.040 0.000 0.845 202 R HN 0.428 nan 8.270 nan 0.000 0.430 203 E N -0.034 120.213 120.200 0.079 0.000 2.204 203 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 203 E C 1.446 178.318 176.600 0.453 0.000 0.989 203 E CA 0.823 57.355 56.400 0.219 0.000 0.824 203 E CB -0.051 29.811 29.700 0.270 0.000 0.756 203 E HN 0.350 nan 8.360 nan 0.000 0.477 204 F N 0.366 120.482 119.950 0.277 0.000 2.732 204 F HA 0.123 4.650 4.527 -0.000 0.000 0.303 204 F C 1.676 177.665 175.800 0.317 0.000 1.110 204 F CA 0.283 58.514 58.000 0.386 0.000 1.355 204 F CB 0.234 39.409 39.000 0.291 0.000 1.081 204 F HN -0.066 nan 8.300 nan 0.000 0.565 205 Q N -0.347 119.678 119.800 0.374 0.000 2.164 205 Q HA 0.113 4.452 4.340 -0.000 0.000 0.226 205 Q C 1.938 178.054 176.000 0.192 0.000 0.813 205 Q CA -0.007 55.953 55.803 0.262 0.000 0.978 205 Q CB 0.381 29.250 28.738 0.220 0.000 1.149 205 Q HN 0.505 nan 8.270 nan 0.000 0.489 206 R N 0.631 121.251 120.500 0.201 0.000 2.307 206 R HA 0.015 4.355 4.340 -0.000 0.000 0.199 206 R C 1.836 178.194 176.300 0.097 0.000 1.000 206 R CA 0.545 56.729 56.100 0.140 0.000 1.023 206 R CB -0.297 30.087 30.300 0.139 0.000 0.908 206 R HN 0.047 nan 8.270 nan 0.000 0.473 207 M N 0.190 119.847 119.600 0.094 0.000 2.374 207 M HA -0.025 4.454 4.480 -0.000 0.000 0.264 207 M C 1.617 177.944 176.300 0.045 0.000 1.067 207 M CA 1.378 56.702 55.300 0.040 0.000 1.103 207 M CB -0.786 31.809 32.600 -0.008 0.000 1.402 207 M HN 0.193 nan 8.290 nan 0.000 0.444 208 I N 1.401 122.018 120.570 0.077 0.000 2.179 208 I HA -0.157 4.013 4.170 -0.000 0.000 0.242 208 I C 2.731 178.907 176.117 0.098 0.000 1.088 208 I CA 1.520 62.871 61.300 0.085 0.000 1.357 208 I CB -0.930 37.128 38.000 0.096 0.000 1.051 208 I HN 0.440 nan 8.210 nan 0.000 0.409 209 G N -0.183 108.678 108.800 0.101 0.000 2.464 209 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 209 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 209 G C 1.497 176.342 174.900 -0.092 0.000 1.138 209 G CA 0.216 45.379 45.100 0.105 0.000 0.793 209 G HN 0.366 nan 8.290 nan 0.000 0.539 210 E N 0.411 120.565 120.200 -0.077 0.000 2.047 210 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 210 E C 2.377 178.939 176.600 -0.063 0.000 0.987 210 E CA 0.986 57.320 56.400 -0.110 0.000 0.799 210 E CB -0.050 29.619 29.700 -0.052 0.000 0.752 210 E HN 0.517 nan 8.360 nan 0.000 0.449 211 E N 0.055 120.247 120.200 -0.013 0.000 2.051 211 E HA -0.160 4.189 4.350 -0.000 0.000 0.192 211 E C 2.187 178.803 176.600 0.028 0.000 0.991 211 E CA 1.540 57.943 56.400 0.005 0.000 0.799 211 E CB -0.074 29.636 29.700 0.017 0.000 0.748 211 E HN 0.163 nan 8.360 nan 0.000 0.449 212 T N 1.268 115.865 114.554 0.072 0.000 2.699 212 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 212 T C 1.802 176.605 174.700 0.171 0.000 1.036 212 T CA 1.656 63.839 62.100 0.139 0.000 1.147 212 T CB -0.175 68.852 68.868 0.266 0.000 0.862 212 T HN 0.147 nan 8.240 nan 0.000 0.446 213 K N 1.021 121.499 120.400 0.131 0.000 2.009 213 K HA -0.088 4.232 4.320 -0.000 0.000 0.210 213 K C 2.553 179.176 176.600 0.037 0.000 1.049 213 K CA 1.405 57.748 56.287 0.093 0.000 0.929 213 K CB -0.394 31.964 32.500 -0.236 0.000 0.714 213 K HN 0.278 nan 8.250 nan 0.000 0.440 214 A N 1.017 123.833 122.820 -0.006 0.000 1.908 214 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 214 A C 2.047 179.626 177.584 -0.008 0.000 1.181 214 A CA 1.723 53.755 52.037 -0.008 0.000 0.627 214 A CB -0.556 18.436 19.000 -0.014 0.000 0.818 214 A HN 0.530 nan 8.150 nan 0.000 0.445 215 Q N -1.430 118.364 119.800 -0.010 0.000 2.079 215 Q HA -0.074 4.265 4.340 -0.000 0.000 0.200 215 Q C 2.012 177.956 176.000 -0.093 0.000 0.974 215 Q CA 1.345 57.128 55.803 -0.033 0.000 0.840 215 Q CB -0.227 28.497 28.738 -0.024 0.000 0.898 215 Q HN 0.667 nan 8.270 nan 0.000 0.430 216 I N 0.319 120.825 120.570 -0.107 0.000 2.353 216 I HA -0.201 3.968 4.170 -0.000 0.000 0.248 216 I C 1.717 177.775 176.117 -0.098 0.000 1.119 216 I CA 1.085 62.267 61.300 -0.197 0.000 1.417 216 I CB 0.044 37.937 38.000 -0.179 0.000 1.078 216 I HN 0.148 nan 8.210 nan 0.000 0.421 217 L N 0.018 121.223 121.223 -0.030 0.000 2.046 217 L HA -0.218 4.121 4.340 -0.000 0.000 0.208 217 L C 2.199 179.061 176.870 -0.014 0.000 1.077 217 L CA 1.829 56.664 54.840 -0.009 0.000 0.747 217 L CB -0.784 41.279 42.059 0.008 0.000 0.896 217 L HN 0.304 nan 8.230 nan 0.000 0.432 218 D N 0.247 120.636 120.400 -0.018 0.000 2.097 218 D HA -0.203 4.437 4.640 -0.000 0.000 0.195 218 D C 2.100 178.397 176.300 -0.005 0.000 0.989 218 D CA 1.555 55.550 54.000 -0.008 0.000 0.827 218 D CB 0.172 40.968 40.800 -0.006 0.000 0.966 218 D HN 0.125 nan 8.370 nan 0.000 0.456 219 K N -0.848 119.538 120.400 -0.023 0.000 2.262 219 K HA 0.072 4.391 4.320 -0.000 0.000 0.200 219 K C 1.401 178.020 176.600 0.031 0.000 1.049 219 K CA 0.674 56.968 56.287 0.013 0.000 0.979 219 K CB 0.411 32.917 32.500 0.009 0.000 0.773 219 K HN 0.092 nan 8.250 nan 0.000 0.474 220 E N -1.042 119.154 120.200 -0.007 0.000 2.541 220 E HA 0.087 4.436 4.350 -0.000 0.000 0.219 220 E C 0.722 177.329 176.600 0.012 0.000 0.922 220 E CA 0.483 56.895 56.400 0.020 0.000 1.095 220 E CB 1.495 31.200 29.700 0.008 0.000 1.112 220 E HN 0.333 nan 8.360 nan 0.000 0.516 221 G N 2.923 111.724 108.800 0.002 0.000 2.153 221 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.252 221 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.252 221 G C 0.269 175.175 174.900 0.009 0.000 0.994 221 G CA 0.993 46.098 45.100 0.007 0.000 0.698 221 G HN 0.340 nan 8.290 nan 0.000 0.521 222 R N -1.979 118.524 120.500 0.006 0.000 2.741 222 R HA 0.744 5.083 4.340 -0.000 0.000 0.274 222 R C -0.515 175.794 176.300 0.014 0.000 1.029 222 R CA -1.326 54.782 56.100 0.013 0.000 0.880 222 R CB 0.704 31.010 30.300 0.010 0.000 1.264 222 R HN 0.143 nan 8.270 nan 0.000 0.465 223 L N 0.503 121.743 121.223 0.028 0.000 2.454 223 L HA 0.526 4.866 4.340 -0.000 0.000 0.256 223 L C -1.988 174.862 176.870 -0.033 0.000 1.136 223 L CA -2.348 52.514 54.840 0.038 0.000 0.804 223 L CB 0.712 42.827 42.059 0.094 0.000 1.181 223 L HN 0.432 nan 8.230 nan 0.000 0.469 224 P HA 0.052 nan 4.420 nan 0.000 0.272 224 P C -0.362 176.864 177.300 -0.124 0.000 1.230 224 P CA -0.252 62.766 63.100 -0.137 0.000 0.788 224 P CB 0.617 32.172 31.700 -0.240 0.000 0.949 225 D N 0.012 120.362 120.400 -0.083 0.000 2.183 225 D HA 0.067 4.707 4.640 -0.000 0.000 0.203 225 D C 0.508 176.742 176.300 -0.109 0.000 0.969 225 D CA 1.277 55.233 54.000 -0.075 0.000 0.842 225 D CB 0.257 41.031 40.800 -0.045 0.000 0.957 225 D HN 0.420 nan 8.370 nan 0.000 0.484 226 A N 0.052 122.796 122.820 -0.126 0.000 2.589 226 A HA 0.505 4.825 4.320 -0.000 0.000 0.296 226 A C -0.985 176.503 177.584 -0.161 0.000 1.062 226 A CA -0.748 51.200 52.037 -0.148 0.000 0.686 226 A CB 1.639 20.587 19.000 -0.088 0.000 1.282 226 A HN -0.052 nan 8.150 nan 0.000 0.404 227 V N -0.335 119.463 119.914 -0.193 0.000 2.513 227 V HA 0.906 5.026 4.120 -0.000 0.000 0.299 227 V C -0.670 175.460 176.094 0.059 0.000 1.035 227 V CA -0.637 61.606 62.300 -0.094 0.000 0.889 227 V CB 0.993 32.733 31.823 -0.138 0.000 0.988 227 V HN 0.669 nan 8.190 nan 0.000 0.440 228 I N 4.182 124.821 120.570 0.114 0.000 2.466 228 I HA 0.907 5.077 4.170 -0.000 0.000 0.289 228 I C 0.121 176.318 176.117 0.133 0.000 1.026 228 I CA -0.548 60.838 61.300 0.142 0.000 1.078 228 I CB 1.941 40.011 38.000 0.116 0.000 1.249 228 I HN 1.045 nan 8.210 nan 0.000 0.429 229 A N 4.109 127.004 122.820 0.126 0.000 2.549 229 A HA 0.710 5.029 4.320 -0.000 0.000 0.297 229 A C -0.441 177.128 177.584 -0.025 0.000 1.061 229 A CA -0.733 51.308 52.037 0.007 0.000 0.690 229 A CB 1.141 20.066 19.000 -0.126 0.000 1.287 229 A HN 0.950 nan 8.150 nan 0.000 0.402 230 C N 0.482 119.757 119.300 -0.041 0.000 2.656 230 C HA 0.745 5.205 4.460 -0.000 0.000 0.391 230 C C 0.093 175.011 174.990 -0.119 0.000 1.300 230 C CA -0.442 58.547 59.018 -0.048 0.000 2.302 230 C CB -0.274 27.451 27.740 -0.024 0.000 2.655 230 C HN 0.748 nan 8.230 nan 0.000 0.656 231 V N 4.058 123.905 119.914 -0.112 0.000 2.419 231 V HA 0.576 4.695 4.120 -0.000 0.000 0.287 231 V C 0.806 176.839 176.094 -0.102 0.000 1.017 231 V CA 0.644 62.850 62.300 -0.156 0.000 0.844 231 V CB 0.663 32.380 31.823 -0.176 0.000 1.011 231 V HN 1.310 nan 8.190 nan 0.000 0.429 232 G N 3.275 112.024 108.800 -0.084 0.000 2.593 232 G HA2 0.292 4.252 3.960 -0.000 0.000 0.212 232 G HA3 0.292 4.252 3.960 -0.000 0.000 0.212 232 G C 1.329 176.279 174.900 0.083 0.000 1.934 232 G CA 0.748 45.845 45.100 -0.005 0.000 0.861 232 G HN 0.798 nan 8.290 nan 0.000 0.629 233 G N -0.773 107.980 108.800 -0.078 0.000 2.464 233 G HA2 0.350 4.310 3.960 -0.000 0.000 0.217 233 G HA3 0.350 4.310 3.960 -0.000 0.000 0.217 233 G C 1.166 176.072 174.900 0.011 0.000 1.138 233 G CA 1.102 46.158 45.100 -0.074 0.000 0.793 233 G HN 1.855 nan 8.290 nan 0.000 0.539 234 G N -0.512 108.253 108.800 -0.057 0.000 2.183 234 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.168 234 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.168 234 G C 1.397 176.347 174.900 0.082 0.000 1.008 234 G CA 0.967 46.037 45.100 -0.050 0.000 0.677 234 G HN 1.120 nan 8.290 nan 0.000 0.498 235 S N 1.030 116.749 115.700 0.031 0.000 2.371 235 S HA -0.105 4.365 4.470 -0.000 0.000 0.224 235 S C 2.008 176.612 174.600 0.006 0.000 1.029 235 S CA 1.763 60.007 58.200 0.072 0.000 0.978 235 S CB -0.525 62.760 63.200 0.142 0.000 0.833 235 S HN 1.071 nan 8.310 nan 0.000 0.466 236 N N 2.676 121.251 118.700 -0.208 0.000 2.270 236 N HA 0.093 4.833 4.740 -0.000 0.000 0.181 236 N C 1.689 177.027 175.510 -0.287 0.000 1.016 236 N CA 1.098 53.877 53.050 -0.452 0.000 0.870 236 N CB -0.519 37.309 38.487 -1.099 0.000 0.979 236 N HN 0.484 nan 8.380 nan 0.000 0.431 237 A N 0.399 123.032 122.820 -0.311 0.000 1.897 237 A HA 0.078 4.398 4.320 -0.000 0.000 0.215 237 A C 2.173 179.355 177.584 -0.670 0.000 1.181 237 A CA 0.806 52.493 52.037 -0.583 0.000 0.620 237 A CB -0.677 17.945 19.000 -0.630 0.000 0.821 237 A HN 0.329 nan 8.150 nan 0.000 0.443 238 I N 0.324 120.791 120.570 -0.172 0.000 2.394 238 I HA -0.079 4.091 4.170 -0.000 0.000 0.251 238 I C 2.310 178.424 176.117 -0.006 0.000 1.136 238 I CA 1.212 62.456 61.300 -0.095 0.000 1.425 238 I CB -0.543 37.398 38.000 -0.098 0.000 1.079 238 I HN 0.244 nan 8.210 nan 0.000 0.425 239 G N 0.100 108.900 108.800 -0.000 0.000 2.418 239 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.217 239 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.217 239 G C 1.624 176.582 174.900 0.096 0.000 1.158 239 G CA 1.170 46.311 45.100 0.068 0.000 0.771 239 G HN 0.394 nan 8.290 nan 0.000 0.545 240 M N -0.221 119.414 119.600 0.059 0.000 2.156 240 M HA 0.254 4.733 4.480 -0.000 0.000 0.264 240 M C 1.794 178.363 176.300 0.448 0.000 1.067 240 M CA 1.029 56.454 55.300 0.207 0.000 1.131 240 M CB -0.379 32.312 32.600 0.152 0.000 1.368 240 M HN 0.093 nan 8.290 nan 0.000 0.416 241 F N 0.294 120.368 119.950 0.207 0.000 2.456 241 F HA 0.273 4.799 4.527 -0.000 0.000 0.298 241 F C 2.430 178.357 175.800 0.212 0.000 1.104 241 F CA 0.374 58.519 58.000 0.242 0.000 1.435 241 F CB -1.943 37.151 39.000 0.158 0.000 1.078 241 F HN 0.268 nan 8.300 nan 0.000 0.546 242 A N 0.200 123.208 122.820 0.312 0.000 1.865 242 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 242 A C 1.976 179.631 177.584 0.119 0.000 1.191 242 A CA 2.171 54.326 52.037 0.196 0.000 0.623 242 A CB -1.078 18.004 19.000 0.138 0.000 0.826 242 A HN 0.267 nan 8.150 nan 0.000 0.444 243 D N -1.987 118.417 120.400 0.006 0.000 2.350 243 D HA -0.051 4.589 4.640 -0.000 0.000 0.216 243 D C 0.937 177.075 176.300 -0.270 0.000 0.968 243 D CA 0.770 54.667 54.000 -0.171 0.000 0.894 243 D CB -0.167 40.426 40.800 -0.344 0.000 0.909 243 D HN 0.425 nan 8.370 nan 0.000 0.520 244 F N -0.503 119.495 119.950 0.080 0.000 2.727 244 F HA 0.301 4.827 4.527 -0.000 0.000 0.302 244 F C 1.771 177.590 175.800 0.030 0.000 1.097 244 F CA -0.236 57.791 58.000 0.045 0.000 1.330 244 F CB -0.117 38.903 39.000 0.033 0.000 1.084 244 F HN -0.030 nan 8.300 nan 0.000 0.578 245 I N 0.435 121.119 120.570 0.190 0.000 2.151 245 I HA -0.372 3.797 4.170 -0.000 0.000 0.243 245 I C 1.583 177.761 176.117 0.103 0.000 1.080 245 I CA 1.427 62.807 61.300 0.133 0.000 1.339 245 I CB -0.311 37.774 38.000 0.142 0.000 1.039 245 I HN 0.100 nan 8.210 nan 0.000 0.409 246 N N 0.453 119.209 118.700 0.093 0.000 2.461 246 N HA -0.031 4.709 4.740 -0.000 0.000 0.188 246 N C -0.311 175.243 175.510 0.073 0.000 1.134 246 N CA 0.615 53.709 53.050 0.073 0.000 0.878 246 N CB -0.223 38.300 38.487 0.060 0.000 0.972 246 N HN 0.302 nan 8.380 nan 0.000 0.456 247 D N 0.341 120.803 120.400 0.104 0.000 2.500 247 D HA 0.040 4.680 4.640 -0.000 0.000 0.219 247 D C 1.153 177.496 176.300 0.071 0.000 1.137 247 D CA 0.061 54.124 54.000 0.106 0.000 0.946 247 D CB 0.708 41.624 40.800 0.194 0.000 1.022 247 D HN 0.224 nan 8.370 nan 0.000 0.518 248 T N -2.009 112.570 114.554 0.042 0.000 2.977 248 T HA -0.188 4.162 4.350 -0.000 0.000 0.271 248 T C 1.848 176.548 174.700 -0.000 0.000 1.105 248 T CA 1.019 63.130 62.100 0.017 0.000 1.116 248 T CB -0.027 68.850 68.868 0.014 0.000 0.878 248 T HN 0.219 nan 8.240 nan 0.000 0.509 249 S N 0.449 116.152 115.700 0.005 0.000 2.522 249 S HA 0.140 4.610 4.470 -0.000 0.000 0.227 249 S C 0.657 175.233 174.600 -0.039 0.000 0.986 249 S CA -0.356 57.836 58.200 -0.013 0.000 0.929 249 S CB -0.544 62.655 63.200 -0.003 0.000 0.769 249 S HN 0.382 nan 8.310 nan 0.000 0.529 250 V N 2.603 122.488 119.914 -0.047 0.000 2.385 250 V HA 0.600 4.719 4.120 -0.000 0.000 0.269 250 V C 1.112 177.112 176.094 -0.156 0.000 1.043 250 V CA -0.497 61.731 62.300 -0.120 0.000 0.906 250 V CB 0.438 32.161 31.823 -0.166 0.000 0.995 250 V HN 0.439 nan 8.190 nan 0.000 0.467 251 G N 5.105 113.802 108.800 -0.172 0.000 2.491 251 G HA2 0.492 4.452 3.960 -0.000 0.000 0.242 251 G HA3 0.492 4.452 3.960 -0.000 0.000 0.242 251 G C -0.616 174.100 174.900 -0.307 0.000 1.266 251 G CA -0.437 44.546 45.100 -0.195 0.000 0.844 251 G HN 0.646 nan 8.290 nan 0.000 0.571 252 L N 2.166 123.135 121.223 -0.422 0.000 2.342 252 L HA 0.457 4.797 4.340 -0.000 0.000 0.276 252 L C -0.491 175.975 176.870 -0.673 0.000 0.997 252 L CA -0.452 53.902 54.840 -0.811 0.000 0.838 252 L CB 1.656 42.949 42.059 -1.276 0.000 1.224 252 L HN 0.319 nan 8.230 nan 0.000 0.416 253 I N 2.496 122.835 120.570 -0.385 0.000 2.382 253 I HA 0.486 4.656 4.170 -0.000 0.000 0.286 253 I C 0.511 176.610 176.117 -0.030 0.000 1.002 253 I CA -0.362 60.789 61.300 -0.249 0.000 1.135 253 I CB 1.982 39.901 38.000 -0.135 0.000 1.288 253 I HN 0.612 nan 8.210 nan 0.000 0.448 254 G N 5.540 114.201 108.800 -0.231 0.000 2.343 254 G HA2 0.592 4.552 3.960 -0.000 0.000 0.319 254 G HA3 0.592 4.552 3.960 -0.000 0.000 0.319 254 G C -0.838 174.071 174.900 0.015 0.000 1.126 254 G CA -0.355 44.749 45.100 0.006 0.000 0.889 254 G HN 0.331 nan 8.290 nan 0.000 0.457 255 V N 2.983 122.913 119.914 0.027 0.000 2.350 255 V HA 0.293 4.412 4.120 -0.000 0.000 0.285 255 V C 0.092 176.203 176.094 0.029 0.000 1.014 255 V CA -0.726 61.584 62.300 0.018 0.000 0.831 255 V CB 0.977 32.827 31.823 0.045 0.000 1.000 255 V HN 0.799 nan 8.190 nan 0.000 0.433 256 E N 6.245 126.472 120.200 0.046 0.000 2.314 256 E HA 0.375 4.725 4.350 -0.000 0.000 0.262 256 E C -2.465 174.142 176.600 0.012 0.000 1.093 256 E CA -1.940 54.466 56.400 0.011 0.000 0.908 256 E CB 1.200 30.926 29.700 0.044 0.000 1.091 256 E HN 0.418 nan 8.360 nan 0.000 0.425 257 P HA 0.057 nan 4.420 nan 0.000 0.281 257 P C -0.102 177.249 177.300 0.085 0.000 1.252 257 P CA -0.068 63.003 63.100 -0.049 0.000 0.778 257 P CB 1.064 32.627 31.700 -0.228 0.000 0.895 258 G N 2.012 110.898 108.800 0.142 0.000 3.126 258 G HA2 0.319 4.278 3.960 -0.000 0.000 0.224 258 G HA3 0.319 4.278 3.960 -0.000 0.000 0.224 258 G C 0.947 175.940 174.900 0.154 0.000 1.142 258 G CA 0.397 45.557 45.100 0.099 0.000 0.759 258 G HN 0.780 nan 8.290 nan 0.000 0.550 259 G N 1.017 109.907 108.800 0.150 0.000 2.660 259 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.321 259 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.321 259 G C 0.777 175.777 174.900 0.168 0.000 1.246 259 G CA 0.890 46.084 45.100 0.156 0.000 1.000 259 G HN 0.587 nan 8.290 nan 0.000 0.550 260 H N 1.866 121.112 119.070 0.293 0.000 2.547 260 H HA 0.433 4.989 4.556 -0.000 0.000 0.266 260 H C 1.261 176.641 175.328 0.086 0.000 0.988 260 H CA 0.532 56.657 56.048 0.129 0.000 1.147 260 H CB 0.090 29.861 29.762 0.015 0.000 1.365 260 H HN 1.409 nan 8.280 nan 0.000 0.589 261 G N 0.115 109.024 108.800 0.182 0.000 2.801 261 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.648 261 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.648 261 G C 0.164 175.092 174.900 0.046 0.000 1.415 261 G CA -0.722 44.430 45.100 0.086 0.000 0.887 261 G HN -0.005 nan 8.290 nan 0.000 0.627 262 I N 1.707 122.220 120.570 -0.096 0.000 2.151 262 I HA -0.181 3.988 4.170 -0.000 0.000 0.243 262 I C 2.948 179.010 176.117 -0.092 0.000 1.080 262 I CA 2.425 63.554 61.300 -0.286 0.000 1.339 262 I CB -0.855 36.762 38.000 -0.638 0.000 1.039 262 I HN 0.887 nan 8.210 nan 0.000 0.409 263 E N 1.393 121.555 120.200 -0.062 0.000 2.219 263 E HA -0.256 4.094 4.350 -0.000 0.000 0.198 263 E C 1.750 178.371 176.600 0.034 0.000 0.998 263 E CA 2.105 58.499 56.400 -0.009 0.000 0.818 263 E CB -1.139 28.556 29.700 -0.009 0.000 0.741 263 E HN 0.631 nan 8.360 nan 0.000 0.477 264 T N -3.185 111.408 114.554 0.064 0.000 3.035 264 T HA 0.205 4.554 4.350 -0.000 0.000 0.268 264 T C 1.722 176.471 174.700 0.082 0.000 1.109 264 T CA 1.282 63.424 62.100 0.071 0.000 1.119 264 T CB -0.391 68.537 68.868 0.099 0.000 0.900 264 T HN 0.442 nan 8.240 nan 0.000 0.503 265 G N 1.337 110.223 108.800 0.143 0.000 2.212 265 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.266 265 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.266 265 G C -0.051 174.839 174.900 -0.016 0.000 0.978 265 G CA 0.276 45.433 45.100 0.094 0.000 0.632 265 G HN 0.657 nan 8.290 nan 0.000 0.537 266 E N 0.913 121.171 120.200 0.097 0.000 2.079 266 E HA 0.524 4.874 4.350 -0.000 0.000 0.252 266 E C 0.157 176.897 176.600 0.234 0.000 0.992 266 E CA -0.205 56.246 56.400 0.085 0.000 0.829 266 E CB 0.268 30.011 29.700 0.071 0.000 1.158 266 E HN 0.875 nan 8.360 nan 0.000 0.435 267 H N -1.498 117.652 119.070 0.132 0.000 2.918 267 H HA 0.592 5.148 4.556 -0.000 0.000 0.303 267 H C -0.173 175.166 175.328 0.019 0.000 1.380 267 H CA -1.254 54.839 56.048 0.074 0.000 1.134 267 H CB 1.005 30.784 29.762 0.029 0.000 1.842 267 H HN 0.206 nan 8.280 nan 0.000 0.533 268 G N -0.799 108.117 108.800 0.193 0.000 4.828 268 G HA2 0.544 4.504 3.960 -0.000 0.000 0.294 268 G HA3 0.544 4.504 3.960 -0.000 0.000 0.294 268 G C -0.520 174.484 174.900 0.174 0.000 1.288 268 G CA -0.048 45.105 45.100 0.089 0.000 0.987 268 G HN 0.868 nan 8.290 nan 0.000 0.587 269 A N 1.634 124.709 122.820 0.424 0.000 3.165 269 A HA 0.659 4.978 4.320 -0.000 0.000 0.331 269 A C -1.165 176.538 177.584 0.198 0.000 1.034 269 A CA -1.180 50.992 52.037 0.225 0.000 0.906 269 A CB 1.067 20.159 19.000 0.153 0.000 1.054 269 A HN 0.179 nan 8.150 nan 0.000 0.484 270 P HA -0.148 nan 4.420 nan 0.000 0.219 270 P C 1.652 178.932 177.300 -0.033 0.000 1.150 270 P CA 0.481 63.603 63.100 0.037 0.000 0.814 270 P CB 0.273 31.945 31.700 -0.047 0.000 0.787 271 L N -0.547 120.622 121.223 -0.090 0.000 2.012 271 L HA -0.148 4.192 4.340 -0.000 0.000 0.210 271 L C 2.224 178.986 176.870 -0.179 0.000 1.073 271 L CA 1.907 56.637 54.840 -0.184 0.000 0.748 271 L CB -0.272 41.595 42.059 -0.320 0.000 0.891 271 L HN -0.161 nan 8.230 nan 0.000 0.431 272 K N -1.672 118.610 120.400 -0.196 0.000 2.308 272 K HA 0.092 4.412 4.320 -0.000 0.000 0.197 272 K C 1.253 177.498 176.600 -0.592 0.000 1.049 272 K CA 0.794 56.848 56.287 -0.388 0.000 0.991 272 K CB 0.102 32.335 32.500 -0.444 0.000 0.836 272 K HN 0.476 nan 8.250 nan 0.000 0.500 273 H N -1.156 117.899 119.070 -0.025 0.000 2.923 273 H HA 0.287 4.843 4.556 -0.000 0.000 0.268 273 H C 0.884 176.243 175.328 0.051 0.000 1.148 273 H CA 0.111 56.154 56.048 -0.008 0.000 1.146 273 H CB 1.062 30.759 29.762 -0.109 0.000 1.607 273 H HN 0.087 nan 8.280 nan 0.000 0.566 274 G N 0.451 109.304 108.800 0.087 0.000 2.890 274 G HA2 0.514 4.473 3.960 -0.000 0.000 0.189 274 G HA3 0.514 4.473 3.960 -0.000 0.000 0.189 274 G C -0.566 174.350 174.900 0.027 0.000 1.342 274 G CA -0.615 44.522 45.100 0.061 0.000 1.026 274 G HN 0.159 nan 8.290 nan 0.000 0.579 275 R N -1.336 119.172 120.500 0.014 0.000 2.626 275 R HA 0.464 4.804 4.340 -0.000 0.000 0.274 275 R C -0.974 175.350 176.300 0.040 0.000 1.031 275 R CA -0.616 55.500 56.100 0.027 0.000 0.898 275 R CB 2.050 32.361 30.300 0.018 0.000 1.222 275 R HN 0.382 nan 8.270 nan 0.000 0.455 276 V N 2.855 122.821 119.914 0.087 0.000 2.814 276 V HA 0.353 4.473 4.120 -0.000 0.000 0.307 276 V C 0.992 177.123 176.094 0.062 0.000 1.089 276 V CA 1.121 63.495 62.300 0.124 0.000 1.212 276 V CB 0.712 32.649 31.823 0.191 0.000 0.912 276 V HN 0.964 nan 8.190 nan 0.000 0.497 277 G N 3.614 112.448 108.800 0.057 0.000 2.749 277 G HA2 0.718 4.678 3.960 -0.000 0.000 0.300 277 G HA3 0.718 4.678 3.960 -0.000 0.000 0.300 277 G C -1.538 173.368 174.900 0.010 0.000 1.352 277 G CA -0.861 44.247 45.100 0.014 0.000 0.789 277 G HN 0.563 nan 8.290 nan 0.000 0.509 278 I N 1.110 121.668 120.570 -0.019 0.000 2.439 278 I HA 0.541 4.711 4.170 -0.000 0.000 0.285 278 I C -1.109 175.082 176.117 0.124 0.000 1.021 278 I CA -0.722 60.530 61.300 -0.080 0.000 1.091 278 I CB 1.799 39.608 38.000 -0.318 0.000 1.242 278 I HN 0.680 nan 8.210 nan 0.000 0.439 279 Y N 6.558 126.863 120.300 0.008 0.000 2.662 279 Y HA 0.391 4.941 4.550 -0.000 0.000 0.334 279 Y C -0.449 175.588 175.900 0.228 0.000 1.185 279 Y CA -1.817 56.337 58.100 0.091 0.000 1.074 279 Y CB 0.713 39.205 38.460 0.053 0.000 1.330 279 Y HN 0.482 nan 8.280 nan 0.000 0.458 280 F N 3.453 123.082 119.950 -0.535 0.000 3.091 280 F HA -0.063 4.463 4.527 -0.000 0.000 0.288 280 F C 1.104 176.828 175.800 -0.126 0.000 0.907 280 F CA 2.213 59.929 58.000 -0.475 0.000 1.028 280 F CB -1.054 37.483 39.000 -0.772 0.000 1.022 280 F HN 1.885 nan 8.300 nan 0.000 0.665 281 G N 0.839 109.644 108.800 0.008 0.000 2.162 281 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.260 281 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.260 281 G C 0.242 175.232 174.900 0.150 0.000 0.976 281 G CA 0.680 45.805 45.100 0.043 0.000 0.655 281 G HN 1.554 nan 8.290 nan 0.000 0.533 282 M N -2.152 117.544 119.600 0.161 0.000 2.520 282 M HA 0.729 5.209 4.480 -0.000 0.000 0.283 282 M C -0.787 175.596 176.300 0.139 0.000 1.237 282 M CA -1.191 54.246 55.300 0.228 0.000 0.885 282 M CB 1.795 34.481 32.600 0.143 0.000 1.727 282 M HN -0.015 nan 8.290 nan 0.000 0.468 283 K N 1.884 122.394 120.400 0.183 0.000 2.262 283 K HA 0.790 5.110 4.320 -0.000 0.000 0.282 283 K C -1.413 175.382 176.600 0.325 0.000 1.066 283 K CA -0.028 56.340 56.287 0.136 0.000 0.901 283 K CB 0.894 33.507 32.500 0.190 0.000 1.089 283 K HN 0.852 nan 8.250 nan 0.000 0.476 284 A N 5.085 128.074 122.820 0.282 0.000 2.601 284 A HA 0.511 4.831 4.320 -0.000 0.000 0.291 284 A C -2.958 174.726 177.584 0.166 0.000 1.075 284 A CA -1.440 50.762 52.037 0.275 0.000 0.671 284 A CB 1.290 20.405 19.000 0.191 0.000 1.277 284 A HN 0.527 nan 8.150 nan 0.000 0.417 285 P HA 0.379 nan 4.420 nan 0.000 0.268 285 P C -0.499 176.789 177.300 -0.021 0.000 1.204 285 P CA 0.520 63.625 63.100 0.008 0.000 0.768 285 P CB 0.310 31.960 31.700 -0.084 0.000 0.842 286 M N 0.470 120.042 119.600 -0.046 0.000 2.622 286 M HA 0.533 5.013 4.480 -0.000 0.000 0.276 286 M C -1.059 175.167 176.300 -0.124 0.000 1.265 286 M CA -1.092 54.127 55.300 -0.134 0.000 0.850 286 M CB 1.904 34.369 32.600 -0.226 0.000 1.720 286 M HN -0.024 nan 8.290 nan 0.000 0.465 287 M N 2.790 122.284 119.600 -0.177 0.000 2.105 287 M HA 0.327 4.807 4.480 -0.000 0.000 0.350 287 M C -0.868 175.334 176.300 -0.163 0.000 1.308 287 M CA 0.140 55.359 55.300 -0.135 0.000 1.108 287 M CB 0.699 33.198 32.600 -0.170 0.000 1.622 287 M HN 0.617 nan 8.290 nan 0.000 0.468 288 Q N 1.293 121.030 119.800 -0.105 0.000 2.456 288 Q HA 0.628 4.967 4.340 -0.000 0.000 0.283 288 Q C -0.457 175.505 176.000 -0.063 0.000 1.084 288 Q CA -1.228 54.514 55.803 -0.102 0.000 0.801 288 Q CB 1.288 29.969 28.738 -0.096 0.000 1.434 288 Q HN 0.652 nan 8.270 nan 0.000 0.419 289 T N -2.090 112.428 114.554 -0.059 0.000 2.766 289 T HA 0.367 4.717 4.350 -0.000 0.000 0.295 289 T C 1.186 175.871 174.700 -0.026 0.000 1.024 289 T CA -0.021 62.057 62.100 -0.037 0.000 1.018 289 T CB 0.823 69.670 68.868 -0.035 0.000 1.002 289 T HN 0.744 nan 8.240 nan 0.000 0.532 290 A N 0.930 123.741 122.820 -0.015 0.000 2.070 290 A HA -0.032 4.288 4.320 -0.000 0.000 0.220 290 A C 1.658 179.237 177.584 -0.009 0.000 1.159 290 A CA 1.492 53.524 52.037 -0.008 0.000 0.656 290 A CB -0.811 18.187 19.000 -0.004 0.000 0.800 290 A HN 0.961 nan 8.150 nan 0.000 0.453 291 D N -2.930 117.463 120.400 -0.012 0.000 2.424 291 D HA 0.338 4.978 4.640 -0.000 0.000 0.220 291 D C 0.943 177.235 176.300 -0.014 0.000 1.150 291 D CA 0.482 54.476 54.000 -0.010 0.000 0.831 291 D CB -0.545 40.251 40.800 -0.007 0.000 0.981 291 D HN 0.688 nan 8.370 nan 0.000 0.500 292 G N 0.210 108.997 108.800 -0.022 0.000 2.141 292 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.242 292 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.242 292 G C -0.004 174.872 174.900 -0.038 0.000 0.982 292 G CA -0.307 44.776 45.100 -0.028 0.000 0.662 292 G HN 0.335 nan 8.290 nan 0.000 0.527 293 Q N 0.043 119.817 119.800 -0.043 0.000 2.299 293 Q HA 0.458 4.798 4.340 -0.000 0.000 0.246 293 Q C 0.816 176.760 176.000 -0.092 0.000 0.935 293 Q CA -0.482 55.291 55.803 -0.050 0.000 0.887 293 Q CB 1.179 29.894 28.738 -0.038 0.000 1.223 293 Q HN 0.316 nan 8.270 nan 0.000 0.439 294 I N 2.257 122.753 120.570 -0.124 0.000 2.471 294 I HA 0.063 4.233 4.170 -0.000 0.000 0.286 294 I C 1.032 177.045 176.117 -0.173 0.000 1.079 294 I CA 0.069 61.235 61.300 -0.225 0.000 1.398 294 I CB 0.021 37.798 38.000 -0.372 0.000 1.403 294 I HN 0.361 nan 8.210 nan 0.000 0.530 295 E N 5.230 125.325 120.200 -0.175 0.000 2.345 295 E HA 0.188 4.538 4.350 -0.000 0.000 0.259 295 E C -0.050 176.464 176.600 -0.143 0.000 1.117 295 E CA -0.481 55.838 56.400 -0.135 0.000 0.913 295 E CB 1.028 30.650 29.700 -0.130 0.000 1.057 295 E HN 0.416 nan 8.360 nan 0.000 0.432 296 E N 0.692 120.832 120.200 -0.101 0.000 2.313 296 E HA 0.134 4.484 4.350 -0.000 0.000 0.276 296 E C -0.328 176.216 176.600 -0.093 0.000 1.031 296 E CA -0.023 56.331 56.400 -0.077 0.000 0.857 296 E CB 1.433 31.112 29.700 -0.035 0.000 1.040 296 E HN 0.175 nan 8.360 nan 0.000 0.408 297 S N 1.842 117.493 115.700 -0.081 0.000 2.693 297 S HA 0.425 4.895 4.470 -0.000 0.000 0.276 297 S C -1.253 173.355 174.600 0.014 0.000 1.192 297 S CA -0.444 57.706 58.200 -0.083 0.000 0.994 297 S CB 0.478 63.633 63.200 -0.076 0.000 1.012 297 S HN 0.460 nan 8.310 nan 0.000 0.550 298 Y N 0.709 120.947 120.300 -0.103 0.000 2.519 298 Y HA 0.582 5.132 4.550 -0.000 0.000 0.336 298 Y C -0.736 175.117 175.900 -0.079 0.000 1.089 298 Y CA -0.412 57.636 58.100 -0.086 0.000 1.025 298 Y CB 1.489 39.886 38.460 -0.104 0.000 1.318 298 Y HN 0.606 nan 8.280 nan 0.000 0.452 299 S N 5.569 120.397 115.700 -1.453 0.000 2.547 299 S HA 0.357 4.826 4.470 -0.000 0.000 0.270 299 S C 0.091 174.026 174.600 -1.108 0.000 1.150 299 S CA -0.502 57.020 58.200 -1.129 0.000 0.850 299 S CB 1.189 64.122 63.200 -0.445 0.000 1.118 299 S HN 0.999 nan 8.310 nan 0.000 0.461 300 I N 2.510 122.761 120.570 -0.531 0.000 2.361 300 I HA 0.035 4.205 4.170 -0.000 0.000 0.251 300 I C 0.868 176.925 176.117 -0.099 0.000 1.133 300 I CA 1.122 62.339 61.300 -0.139 0.000 1.413 300 I CB -0.013 37.999 38.000 0.020 0.000 1.073 300 I HN 0.544 nan 8.210 nan 0.000 0.424 301 S N 0.274 115.920 115.700 -0.091 0.000 2.411 301 S HA 0.463 4.933 4.470 -0.000 0.000 0.294 301 S C 1.087 175.632 174.600 -0.092 0.000 1.115 301 S CA 0.012 58.187 58.200 -0.042 0.000 1.071 301 S CB 1.411 64.625 63.200 0.023 0.000 0.967 301 S HN 0.407 nan 8.310 nan 0.000 0.488 302 A N 4.922 127.711 122.820 -0.051 0.000 1.940 302 A HA 0.048 4.368 4.320 -0.000 0.000 0.219 302 A C 2.118 179.680 177.584 -0.036 0.000 1.176 302 A CA 1.790 53.802 52.037 -0.042 0.000 0.631 302 A CB -1.297 17.699 19.000 -0.006 0.000 0.814 302 A HN 0.983 nan 8.150 nan 0.000 0.446 303 G N -0.753 108.031 108.800 -0.025 0.000 2.470 303 G HA2 -0.056 3.903 3.960 -0.000 0.000 0.220 303 G HA3 -0.056 3.903 3.960 -0.000 0.000 0.220 303 G C 1.235 176.106 174.900 -0.048 0.000 1.121 303 G CA 0.908 45.992 45.100 -0.025 0.000 0.766 303 G HN 0.462 nan 8.290 nan 0.000 0.553 304 L N 0.212 121.385 121.223 -0.083 0.000 2.640 304 L HA 0.194 4.534 4.340 -0.000 0.000 0.230 304 L C 0.431 177.266 176.870 -0.057 0.000 1.123 304 L CA -0.166 54.612 54.840 -0.103 0.000 0.900 304 L CB 0.442 42.353 42.059 -0.247 0.000 1.146 304 L HN 0.012 nan 8.230 nan 0.000 0.484 305 D N 1.110 121.482 120.400 -0.046 0.000 2.551 305 D HA 0.065 4.704 4.640 -0.000 0.000 0.223 305 D C -0.976 175.381 176.300 0.096 0.000 1.144 305 D CA -0.038 53.939 54.000 -0.039 0.000 1.025 305 D CB -0.127 40.622 40.800 -0.086 0.000 1.085 305 D HN -0.048 nan 8.370 nan 0.000 0.506 306 F N 3.383 123.290 119.950 -0.072 0.000 2.561 306 F HA 0.447 4.974 4.527 -0.000 0.000 0.313 306 F C -2.177 173.607 175.800 -0.026 0.000 1.126 306 F CA -2.359 55.618 58.000 -0.038 0.000 0.918 306 F CB 2.309 41.292 39.000 -0.029 0.000 1.199 306 F HN -0.082 nan 8.300 nan 0.000 0.444 307 P HA 0.115 nan 4.420 nan 0.000 0.253 307 P C -0.217 176.751 177.300 -0.554 0.000 1.260 307 P CA 0.602 63.433 63.100 -0.448 0.000 0.800 307 P CB 0.703 32.169 31.700 -0.390 0.000 1.162 308 S N -1.427 113.727 115.700 -0.910 0.000 2.998 308 S HA 0.702 5.172 4.470 -0.000 0.000 0.323 308 S C -1.395 173.165 174.600 -0.066 0.000 1.141 308 S CA -0.608 57.348 58.200 -0.407 0.000 0.873 308 S CB 1.384 64.491 63.200 -0.155 0.000 1.315 308 S HN -0.116 nan 8.310 nan 0.000 0.637 309 V N 0.214 120.218 119.914 0.150 0.000 3.147 309 V HA 0.710 4.829 4.120 -0.000 0.000 0.299 309 V C 0.138 176.347 176.094 0.190 0.000 1.302 309 V CA 0.061 62.476 62.300 0.192 0.000 1.015 309 V CB 1.377 33.191 31.823 -0.015 0.000 1.086 309 V HN 1.185 nan 8.190 nan 0.000 0.437 310 G N 4.167 113.082 108.800 0.193 0.000 2.554 310 G HA2 0.393 4.353 3.960 -0.000 0.000 0.238 310 G HA3 0.393 4.353 3.960 -0.000 0.000 0.238 310 G C -1.421 173.496 174.900 0.028 0.000 1.259 310 G CA -0.173 45.009 45.100 0.137 0.000 0.843 310 G HN 0.674 nan 8.290 nan 0.000 0.582 311 P HA -0.133 nan 4.420 nan 0.000 0.219 311 P C 1.409 178.601 177.300 -0.180 0.000 1.150 311 P CA 0.973 64.084 63.100 0.018 0.000 0.814 311 P CB 0.271 32.125 31.700 0.256 0.000 0.787 312 Q N -0.842 118.580 119.800 -0.630 0.000 2.124 312 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 312 Q C 2.331 178.145 176.000 -0.309 0.000 0.977 312 Q CA 1.269 56.589 55.803 -0.804 0.000 0.850 312 Q CB -0.326 27.702 28.738 -1.184 0.000 0.901 312 Q HN 0.356 nan 8.270 nan 0.000 0.429 313 H N -0.517 118.461 119.070 -0.152 0.000 2.321 313 H HA -0.102 4.454 4.556 -0.000 0.000 0.300 313 H C 2.003 177.152 175.328 -0.299 0.000 1.087 313 H CA 1.467 57.443 56.048 -0.120 0.000 1.319 313 H CB -0.299 29.339 29.762 -0.208 0.000 1.379 313 H HN 0.445 nan 8.280 nan 0.000 0.501 314 A N 0.931 123.552 122.820 -0.331 0.000 1.940 314 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 314 A C 2.338 179.657 177.584 -0.441 0.000 1.176 314 A CA 1.750 53.376 52.037 -0.686 0.000 0.631 314 A CB -1.026 17.134 19.000 -1.400 0.000 0.814 314 A HN 0.494 nan 8.150 nan 0.000 0.446 315 Y N 0.447 120.644 120.300 -0.171 0.000 2.133 315 Y HA -0.135 4.414 4.550 -0.000 0.000 0.287 315 Y C 1.970 177.966 175.900 0.160 0.000 1.134 315 Y CA 1.837 60.073 58.100 0.227 0.000 1.133 315 Y CB -0.486 38.201 38.460 0.378 0.000 0.987 315 Y HN 0.197 nan 8.280 nan 0.000 0.502 316 L N 0.460 121.670 121.223 -0.021 0.000 2.079 316 L HA -0.268 4.072 4.340 -0.000 0.000 0.210 316 L C 2.325 179.210 176.870 0.026 0.000 1.081 316 L CA 1.803 56.623 54.840 -0.034 0.000 0.752 316 L CB -0.764 41.397 42.059 0.170 0.000 0.896 316 L HN 0.326 nan 8.230 nan 0.000 0.433 317 N N -0.036 118.734 118.700 0.116 0.000 2.106 317 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 317 N C 2.064 177.590 175.510 0.026 0.000 1.029 317 N CA 1.699 54.836 53.050 0.144 0.000 0.848 317 N CB -0.134 38.369 38.487 0.026 0.000 1.007 317 N HN 0.337 nan 8.380 nan 0.000 0.423 318 S N 0.685 116.384 115.700 -0.001 0.000 2.387 318 S HA -0.193 4.276 4.470 -0.000 0.000 0.230 318 S C 2.024 176.613 174.600 -0.019 0.000 1.035 318 S CA 1.436 59.664 58.200 0.047 0.000 1.014 318 S CB -1.050 62.283 63.200 0.221 0.000 0.836 318 S HN 0.595 nan 8.310 nan 0.000 0.466 319 I N -2.240 118.248 120.570 -0.135 0.000 3.684 319 I HA 0.476 4.645 4.170 -0.000 0.000 0.304 319 I C 1.531 177.604 176.117 -0.074 0.000 1.278 319 I CA 0.334 61.555 61.300 -0.133 0.000 1.272 319 I CB -0.804 37.041 38.000 -0.257 0.000 1.029 319 I HN 0.439 nan 8.210 nan 0.000 0.458 320 G N 2.529 111.299 108.800 -0.049 0.000 2.148 320 G HA2 -0.373 3.586 3.960 -0.000 0.000 0.254 320 G HA3 -0.373 3.586 3.960 -0.000 0.000 0.254 320 G C 0.954 175.827 174.900 -0.046 0.000 0.981 320 G CA 0.633 45.715 45.100 -0.030 0.000 0.670 320 G HN 0.547 nan 8.290 nan 0.000 0.528 321 R N 0.505 120.969 120.500 -0.060 0.000 2.127 321 R HA 0.600 4.940 4.340 -0.000 0.000 0.217 321 R C 1.320 177.555 176.300 -0.108 0.000 1.074 321 R CA 2.078 58.138 56.100 -0.067 0.000 0.991 321 R CB -0.131 30.140 30.300 -0.049 0.000 0.895 321 R HN 1.128 nan 8.270 nan 0.000 0.450 322 A N -0.179 122.589 122.820 -0.086 0.000 2.384 322 A HA 0.600 4.919 4.320 -0.000 0.000 0.312 322 A C -1.535 175.929 177.584 -0.201 0.000 1.113 322 A CA -0.892 51.006 52.037 -0.232 0.000 0.779 322 A CB 1.225 20.080 19.000 -0.242 0.000 1.307 322 A HN 0.270 nan 8.150 nan 0.000 0.436 323 D N 0.092 120.260 120.400 -0.387 0.000 2.350 323 D HA 0.534 5.174 4.640 -0.000 0.000 0.245 323 D C -1.589 174.400 176.300 -0.519 0.000 1.036 323 D CA 0.413 54.252 54.000 -0.269 0.000 0.848 323 D CB 1.519 42.217 40.800 -0.170 0.000 1.307 323 D HN 0.407 nan 8.370 nan 0.000 0.469 324 Y N 0.046 120.314 120.300 -0.053 0.000 2.409 324 Y HA 0.434 4.984 4.550 -0.000 0.000 0.343 324 Y C 0.510 176.357 175.900 -0.089 0.000 0.973 324 Y CA -0.861 57.203 58.100 -0.060 0.000 1.064 324 Y CB 1.861 40.294 38.460 -0.044 0.000 1.207 324 Y HN 0.133 nan 8.280 nan 0.000 0.452 325 V N -0.921 118.984 119.914 -0.015 0.000 3.156 325 V HA 0.953 5.073 4.120 -0.000 0.000 0.311 325 V C -0.523 175.582 176.094 0.018 0.000 1.208 325 V CA -1.070 61.201 62.300 -0.048 0.000 1.063 325 V CB 1.694 33.364 31.823 -0.256 0.000 1.098 325 V HN 0.734 nan 8.190 nan 0.000 0.452 326 S N 0.472 116.206 115.700 0.057 0.000 2.599 326 S HA 0.864 5.334 4.470 -0.000 0.000 0.287 326 S C -1.193 173.475 174.600 0.113 0.000 1.105 326 S CA -0.727 57.526 58.200 0.088 0.000 0.899 326 S CB 1.987 65.237 63.200 0.083 0.000 1.100 326 S HN 0.840 nan 8.310 nan 0.000 0.482 327 I N 2.693 123.361 120.570 0.163 0.000 2.499 327 I HA 0.384 4.554 4.170 -0.000 0.000 0.288 327 I C 0.751 176.960 176.117 0.154 0.000 1.048 327 I CA -0.144 61.252 61.300 0.160 0.000 1.062 327 I CB 1.999 40.101 38.000 0.169 0.000 1.238 327 I HN 1.079 nan 8.210 nan 0.000 0.426 328 T N 0.920 115.521 114.554 0.078 0.000 2.788 328 T HA 0.204 4.553 4.350 -0.000 0.000 0.280 328 T C 0.923 175.641 174.700 0.029 0.000 0.984 328 T CA -0.392 61.758 62.100 0.084 0.000 0.972 328 T CB 1.203 70.118 68.868 0.078 0.000 1.039 328 T HN 0.445 nan 8.240 nan 0.000 0.530 329 D N 0.593 121.043 120.400 0.083 0.000 2.106 329 D HA -0.114 4.526 4.640 -0.000 0.000 0.191 329 D C 1.730 178.030 176.300 -0.000 0.000 0.997 329 D CA 1.499 55.531 54.000 0.053 0.000 0.834 329 D CB -0.400 40.484 40.800 0.139 0.000 0.956 329 D HN 0.622 nan 8.370 nan 0.000 0.448 330 D N 0.313 120.737 120.400 0.040 0.000 2.178 330 D HA -0.098 4.542 4.640 -0.000 0.000 0.201 330 D C 1.924 178.219 176.300 -0.007 0.000 0.980 330 D CA 0.636 54.648 54.000 0.021 0.000 0.842 330 D CB -0.171 40.652 40.800 0.038 0.000 0.948 330 D HN 0.411 nan 8.370 nan 0.000 0.472 331 E N 0.370 120.558 120.200 -0.020 0.000 2.107 331 E HA -0.059 4.291 4.350 -0.000 0.000 0.191 331 E C 2.067 178.621 176.600 -0.077 0.000 0.982 331 E CA 0.801 57.183 56.400 -0.030 0.000 0.809 331 E CB 0.039 29.729 29.700 -0.016 0.000 0.756 331 E HN 0.179 nan 8.360 nan 0.000 0.459 332 A N 1.154 123.861 122.820 -0.189 0.000 1.898 332 A HA -0.138 4.181 4.320 -0.000 0.000 0.216 332 A C 2.171 179.709 177.584 -0.077 0.000 1.181 332 A CA 0.937 52.805 52.037 -0.283 0.000 0.620 332 A CB -0.607 17.944 19.000 -0.749 0.000 0.819 332 A HN 0.124 nan 8.150 nan 0.000 0.442 333 L N -0.541 120.646 121.223 -0.061 0.000 2.079 333 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 333 L C 2.746 179.659 176.870 0.072 0.000 1.081 333 L CA 1.636 56.471 54.840 -0.010 0.000 0.752 333 L CB -0.415 41.621 42.059 -0.038 0.000 0.896 333 L HN 0.490 nan 8.230 nan 0.000 0.433 334 E N 0.599 120.825 120.200 0.044 0.000 2.072 334 E HA -0.221 4.128 4.350 -0.000 0.000 0.191 334 E C 2.160 178.809 176.600 0.080 0.000 0.985 334 E CA 1.407 57.843 56.400 0.059 0.000 0.801 334 E CB 0.099 29.817 29.700 0.030 0.000 0.750 334 E HN 0.438 nan 8.360 nan 0.000 0.452 335 A N 0.522 123.382 122.820 0.066 0.000 1.930 335 A HA -0.155 4.164 4.320 -0.000 0.000 0.217 335 A C 2.077 179.724 177.584 0.105 0.000 1.175 335 A CA 1.166 53.242 52.037 0.064 0.000 0.627 335 A CB -0.906 18.118 19.000 0.039 0.000 0.815 335 A HN 0.410 nan 8.150 nan 0.000 0.443 336 F N 0.830 120.775 119.950 -0.009 0.000 2.095 336 F HA -0.185 4.341 4.527 -0.000 0.000 0.298 336 F C 2.154 177.957 175.800 0.005 0.000 1.104 336 F CA 2.291 60.291 58.000 -0.000 0.000 1.232 336 F CB -0.158 38.840 39.000 -0.005 0.000 0.987 336 F HN 0.125 nan 8.300 nan 0.000 0.475 337 K N -0.591 119.987 120.400 0.297 0.000 2.057 337 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 337 K C 1.974 178.608 176.600 0.057 0.000 1.050 337 K CA 1.877 58.265 56.287 0.167 0.000 0.935 337 K CB -0.572 32.021 32.500 0.154 0.000 0.715 337 K HN 0.242 nan 8.250 nan 0.000 0.439 338 T N 1.920 116.527 114.554 0.087 0.000 2.684 338 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 338 T C 1.741 176.509 174.700 0.112 0.000 1.036 338 T CA 1.171 63.359 62.100 0.147 0.000 1.148 338 T CB -0.236 68.699 68.868 0.111 0.000 0.863 338 T HN 0.064 nan 8.240 nan 0.000 0.436 339 L N 0.681 121.906 121.223 0.004 0.000 2.046 339 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 339 L C 2.569 179.378 176.870 -0.102 0.000 1.077 339 L CA 1.466 56.279 54.840 -0.045 0.000 0.747 339 L CB -0.762 41.238 42.059 -0.098 0.000 0.896 339 L HN 0.350 nan 8.230 nan 0.000 0.432 340 C N -0.861 118.328 119.300 -0.185 0.000 2.413 340 C HA -0.159 4.301 4.460 -0.000 0.000 0.277 340 C C 2.889 177.793 174.990 -0.144 0.000 1.228 340 C CA 1.105 60.005 59.018 -0.196 0.000 1.731 340 C CB -0.996 26.607 27.740 -0.228 0.000 2.042 340 C HN 0.580 nan 8.230 nan 0.000 0.468 341 R N 0.233 120.637 120.500 -0.160 0.000 2.090 341 R HA -0.044 4.296 4.340 -0.000 0.000 0.228 341 R C 1.988 178.039 176.300 -0.415 0.000 1.110 341 R CA 1.677 57.603 56.100 -0.290 0.000 0.973 341 R CB -0.768 29.300 30.300 -0.387 0.000 0.869 341 R HN 0.647 nan 8.270 nan 0.000 0.440 342 H N -0.897 118.144 119.070 -0.048 0.000 2.595 342 H HA 0.246 4.801 4.556 -0.000 0.000 0.265 342 H C 0.479 175.777 175.328 -0.050 0.000 0.953 342 H CA 0.517 56.539 56.048 -0.044 0.000 1.197 342 H CB 0.930 30.667 29.762 -0.042 0.000 1.438 342 H HN 0.216 nan 8.280 nan 0.000 0.531 343 E N -0.560 119.650 120.200 0.017 0.000 2.639 343 E HA 0.142 4.491 4.350 -0.000 0.000 0.225 343 E C 1.081 177.657 176.600 -0.039 0.000 0.921 343 E CA 0.424 56.819 56.400 -0.008 0.000 1.184 343 E CB 1.305 30.999 29.700 -0.011 0.000 1.160 343 E HN 0.443 nan 8.360 nan 0.000 0.547 344 G N 2.273 111.035 108.800 -0.063 0.000 2.198 344 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 344 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 344 G C 0.193 175.048 174.900 -0.075 0.000 1.025 344 G CA 0.549 45.606 45.100 -0.070 0.000 0.769 344 G HN 0.237 nan 8.290 nan 0.000 0.507 345 I N 0.411 120.925 120.570 -0.093 0.000 2.436 345 I HA 0.446 4.616 4.170 -0.000 0.000 0.289 345 I C 0.379 176.390 176.117 -0.176 0.000 1.010 345 I CA -1.074 60.166 61.300 -0.099 0.000 1.098 345 I CB 1.747 39.705 38.000 -0.070 0.000 1.266 345 I HN -0.062 nan 8.210 nan 0.000 0.434 346 I N 8.431 128.890 120.570 -0.185 0.000 2.297 346 I HA 0.306 4.475 4.170 -0.000 0.000 0.291 346 I C -2.209 173.764 176.117 -0.241 0.000 1.033 346 I CA -1.692 59.412 61.300 -0.326 0.000 1.253 346 I CB 1.006 38.875 38.000 -0.218 0.000 1.396 346 I HN 0.249 nan 8.210 nan 0.000 0.476 347 P HA 0.294 nan 4.420 nan 0.000 0.287 347 P C -0.519 176.844 177.300 0.106 0.000 1.270 347 P CA -0.433 62.624 63.100 -0.072 0.000 0.844 347 P CB 1.578 33.240 31.700 -0.062 0.000 1.068 348 A N 2.769 125.671 122.820 0.137 0.000 2.507 348 A HA 0.053 4.372 4.320 -0.000 0.000 0.235 348 A C 1.672 179.408 177.584 0.253 0.000 1.070 348 A CA -0.106 52.047 52.037 0.192 0.000 0.768 348 A CB -0.667 18.413 19.000 0.133 0.000 1.011 348 A HN 0.653 nan 8.150 nan 0.000 0.502 349 L N 0.545 121.913 121.223 0.242 0.000 2.201 349 L HA -0.172 4.167 4.340 -0.000 0.000 0.212 349 L C 2.288 179.326 176.870 0.280 0.000 1.105 349 L CA 1.438 56.413 54.840 0.224 0.000 0.775 349 L CB -0.414 41.708 42.059 0.105 0.000 0.913 349 L HN 0.852 nan 8.230 nan 0.000 0.440 350 E N -0.082 120.229 120.200 0.185 0.000 2.017 350 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 350 E C 2.279 178.993 176.600 0.190 0.000 0.997 350 E CA 1.691 58.170 56.400 0.132 0.000 0.804 350 E CB -0.317 29.413 29.700 0.050 0.000 0.757 350 E HN 0.275 nan 8.360 nan 0.000 0.448 351 S N 0.572 116.358 115.700 0.144 0.000 2.400 351 S HA -0.156 4.314 4.470 -0.000 0.000 0.232 351 S C 2.040 176.729 174.600 0.147 0.000 1.025 351 S CA 1.129 59.399 58.200 0.117 0.000 0.993 351 S CB -0.342 62.910 63.200 0.087 0.000 0.808 351 S HN 0.120 nan 8.310 nan 0.000 0.478 352 S N 0.914 116.724 115.700 0.183 0.000 2.440 352 S HA -0.131 4.339 4.470 -0.000 0.000 0.238 352 S C 1.508 176.163 174.600 0.091 0.000 1.010 352 S CA 1.144 59.428 58.200 0.141 0.000 0.972 352 S CB -0.346 62.963 63.200 0.180 0.000 0.774 352 S HN 0.613 nan 8.310 nan 0.000 0.501 353 H N 1.382 120.493 119.070 0.070 0.000 2.357 353 H HA 0.162 4.718 4.556 -0.000 0.000 0.301 353 H C 2.353 177.727 175.328 0.077 0.000 1.082 353 H CA 1.279 57.365 56.048 0.064 0.000 1.342 353 H CB -0.478 29.308 29.762 0.041 0.000 1.389 353 H HN 0.405 nan 8.280 nan 0.000 0.511 354 A N 0.674 123.608 122.820 0.189 0.000 1.877 354 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 354 A C 2.272 179.932 177.584 0.127 0.000 1.186 354 A CA 1.558 53.678 52.037 0.139 0.000 0.620 354 A CB -0.823 18.232 19.000 0.092 0.000 0.822 354 A HN 0.341 nan 8.150 nan 0.000 0.443 355 L N -0.121 121.160 121.223 0.096 0.000 2.046 355 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 355 L C 2.686 179.588 176.870 0.053 0.000 1.077 355 L CA 2.242 57.120 54.840 0.064 0.000 0.747 355 L CB -0.868 41.219 42.059 0.047 0.000 0.896 355 L HN 0.361 nan 8.230 nan 0.000 0.432 356 A N -1.303 121.551 122.820 0.056 0.000 1.917 356 A HA -0.346 3.974 4.320 -0.000 0.000 0.219 356 A C 2.306 179.918 177.584 0.046 0.000 1.182 356 A CA 2.063 54.120 52.037 0.033 0.000 0.633 356 A CB -1.131 17.873 19.000 0.007 0.000 0.819 356 A HN 0.739 nan 8.150 nan 0.000 0.448 357 H N -0.363 118.722 119.070 0.024 0.000 2.389 357 H HA 0.110 4.666 4.556 -0.000 0.000 0.299 357 H C 2.156 177.490 175.328 0.009 0.000 1.081 357 H CA 1.649 57.710 56.048 0.021 0.000 1.345 357 H CB -0.200 29.582 29.762 0.034 0.000 1.393 357 H HN 0.404 nan 8.280 nan 0.000 0.520 358 A N 0.422 123.230 122.820 -0.020 0.000 1.933 358 A HA -0.091 4.228 4.320 -0.000 0.000 0.218 358 A C 2.427 179.950 177.584 -0.102 0.000 1.175 358 A CA 1.389 53.390 52.037 -0.060 0.000 0.628 358 A CB -0.748 18.256 19.000 0.007 0.000 0.814 358 A HN 0.479 nan 8.150 nan 0.000 0.444 359 L N -0.772 120.404 121.223 -0.078 0.000 2.093 359 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 359 L C 2.617 179.424 176.870 -0.105 0.000 1.085 359 L CA 1.791 56.585 54.840 -0.076 0.000 0.755 359 L CB -0.388 41.643 42.059 -0.047 0.000 0.904 359 L HN 0.471 nan 8.230 nan 0.000 0.435 360 K N 0.441 120.751 120.400 -0.150 0.000 2.097 360 K HA -0.161 4.159 4.320 -0.000 0.000 0.205 360 K C 2.175 178.658 176.600 -0.194 0.000 1.050 360 K CA 1.262 57.450 56.287 -0.165 0.000 0.938 360 K CB -0.003 32.380 32.500 -0.194 0.000 0.718 360 K HN 0.184 nan 8.250 nan 0.000 0.442 361 M N 0.431 119.867 119.600 -0.273 0.000 2.117 361 M HA -0.177 4.303 4.480 -0.000 0.000 0.262 361 M C 2.429 178.662 176.300 -0.111 0.000 1.065 361 M CA 1.690 56.873 55.300 -0.195 0.000 1.114 361 M CB -0.211 32.281 32.600 -0.181 0.000 1.361 361 M HN 0.310 nan 8.290 nan 0.000 0.408 362 M N 0.142 119.681 119.600 -0.102 0.000 2.077 362 M HA -0.183 4.297 4.480 -0.000 0.000 0.261 362 M C 2.094 178.355 176.300 -0.066 0.000 1.070 362 M CA 1.840 57.096 55.300 -0.073 0.000 1.125 362 M CB -0.098 32.461 32.600 -0.069 0.000 1.339 362 M HN 0.077 nan 8.290 nan 0.000 0.409 363 R N -0.011 120.446 120.500 -0.071 0.000 2.115 363 R HA -0.072 4.267 4.340 -0.000 0.000 0.226 363 R C 1.984 178.255 176.300 -0.049 0.000 1.100 363 R CA 1.449 57.515 56.100 -0.057 0.000 0.980 363 R CB -0.250 30.017 30.300 -0.055 0.000 0.875 363 R HN 0.568 nan 8.270 nan 0.000 0.445 364 E N 0.601 120.767 120.200 -0.055 0.000 2.150 364 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 364 E C 0.205 176.784 176.600 -0.035 0.000 0.985 364 E CA 0.893 57.267 56.400 -0.042 0.000 0.814 364 E CB 0.258 29.930 29.700 -0.047 0.000 0.752 364 E HN 0.367 nan 8.360 nan 0.000 0.466 365 Q N -0.030 119.746 119.800 -0.039 0.000 3.300 365 Q HA 0.139 4.479 4.340 -0.000 0.000 0.271 365 Q C -2.181 173.799 176.000 -0.033 0.000 0.926 365 Q CA -1.233 54.551 55.803 -0.032 0.000 0.788 365 Q CB 1.446 30.167 28.738 -0.029 0.000 1.385 365 Q HN 0.086 nan 8.270 nan 0.000 0.424 366 P HA -0.107 nan 4.420 nan 0.000 0.229 366 P C 0.294 177.576 177.300 -0.029 0.000 1.160 366 P CA 0.919 63.998 63.100 -0.034 0.000 0.777 366 P CB 0.555 32.234 31.700 -0.035 0.000 0.814 367 E N 0.042 120.228 120.200 -0.024 0.000 2.465 367 E HA 0.076 4.426 4.350 -0.000 0.000 0.195 367 E C 0.558 177.147 176.600 -0.018 0.000 1.028 367 E CA -0.114 56.274 56.400 -0.020 0.000 0.899 367 E CB 0.310 30.000 29.700 -0.016 0.000 1.032 367 E HN 0.356 nan 8.360 nan 0.000 0.468 368 K N 1.974 122.361 120.400 -0.021 0.000 2.234 368 K HA 0.085 4.405 4.320 -0.000 0.000 0.282 368 K C -0.129 176.460 176.600 -0.018 0.000 1.039 368 K CA -0.253 56.023 56.287 -0.018 0.000 0.928 368 K CB 0.858 33.345 32.500 -0.022 0.000 1.039 368 K HN -0.152 nan 8.250 nan 0.000 0.470 369 E N 4.424 124.616 120.200 -0.014 0.000 2.217 369 E HA -0.026 4.324 4.350 -0.000 0.000 0.279 369 E C -1.152 175.441 176.600 -0.010 0.000 1.068 369 E CA -0.041 56.353 56.400 -0.010 0.000 0.882 369 E CB 0.546 30.242 29.700 -0.006 0.000 1.039 369 E HN 0.599 nan 8.360 nan 0.000 0.418 370 Q N 3.514 123.309 119.800 -0.009 0.000 2.353 370 Q HA 0.401 4.741 4.340 -0.000 0.000 0.275 370 Q C -1.740 174.263 176.000 0.005 0.000 1.029 370 Q CA -1.059 54.739 55.803 -0.008 0.000 0.848 370 Q CB 1.248 29.976 28.738 -0.017 0.000 1.390 370 Q HN 0.420 nan 8.270 nan 0.000 0.401 371 L N 3.335 124.563 121.223 0.008 0.000 2.294 371 L HA 0.572 4.912 4.340 -0.000 0.000 0.283 371 L C -1.905 174.979 176.870 0.023 0.000 1.015 371 L CA -0.368 54.496 54.840 0.039 0.000 0.831 371 L CB 1.147 43.231 42.059 0.042 0.000 1.217 371 L HN 0.743 nan 8.230 nan 0.000 0.420 372 L N 5.455 126.709 121.223 0.052 0.000 2.354 372 L HA 0.720 5.060 4.340 -0.000 0.000 0.269 372 L C -0.898 176.021 176.870 0.081 0.000 1.005 372 L CA -1.101 53.757 54.840 0.030 0.000 0.819 372 L CB 2.274 44.345 42.059 0.020 0.000 1.311 372 L HN 0.228 nan 8.230 nan 0.000 0.423 373 V N 2.932 122.867 119.914 0.036 0.000 2.444 373 V HA 0.408 4.528 4.120 -0.000 0.000 0.294 373 V C -0.134 175.998 176.094 0.062 0.000 1.022 373 V CA -0.631 61.709 62.300 0.067 0.000 0.850 373 V CB 2.259 34.092 31.823 0.017 0.000 0.992 373 V HN 0.418 nan 8.190 nan 0.000 0.426 374 V N 3.918 123.880 119.914 0.080 0.000 2.472 374 V HA 0.368 4.488 4.120 -0.000 0.000 0.290 374 V C 0.220 176.356 176.094 0.070 0.000 1.037 374 V CA -0.719 61.625 62.300 0.072 0.000 0.908 374 V CB 1.927 33.789 31.823 0.064 0.000 0.985 374 V HN 0.893 nan 8.190 nan 0.000 0.454 375 N N 3.850 122.586 118.700 0.059 0.000 2.405 375 N HA 0.148 4.888 4.740 -0.000 0.000 0.260 375 N C -0.665 174.863 175.510 0.030 0.000 1.152 375 N CA -0.201 52.873 53.050 0.039 0.000 0.948 375 N CB 0.658 39.145 38.487 0.001 0.000 1.111 375 N HN 0.563 nan 8.380 nan 0.000 0.485 376 L N 3.815 125.063 121.223 0.043 0.000 2.375 376 L HA 0.190 4.530 4.340 -0.000 0.000 0.276 376 L C 1.419 178.318 176.870 0.047 0.000 1.162 376 L CA 0.108 54.973 54.840 0.043 0.000 0.991 376 L CB -0.269 41.814 42.059 0.041 0.000 1.315 376 L HN 0.673 nan 8.230 nan 0.000 0.431 377 S N 1.539 117.258 115.700 0.032 0.000 2.419 377 S HA 0.137 4.607 4.470 -0.000 0.000 0.235 377 S C 0.892 175.582 174.600 0.150 0.000 1.019 377 S CA 0.493 58.722 58.200 0.049 0.000 0.982 377 S CB -0.321 62.832 63.200 -0.079 0.000 0.789 377 S HN 0.690 nan 8.310 nan 0.000 0.490 378 G N 0.637 109.502 108.800 0.109 0.000 2.608 378 G HA2 0.572 4.531 3.960 -0.000 0.000 0.291 378 G HA3 0.572 4.531 3.960 -0.000 0.000 0.291 378 G C -1.411 173.532 174.900 0.070 0.000 1.425 378 G CA -1.311 43.847 45.100 0.098 0.000 0.787 378 G HN 0.489 nan 8.290 nan 0.000 0.484 379 R N -1.121 119.412 120.500 0.055 0.000 2.532 379 R HA 0.680 5.020 4.340 -0.000 0.000 0.272 379 R C 0.548 176.892 176.300 0.072 0.000 1.032 379 R CA -0.194 55.930 56.100 0.041 0.000 1.089 379 R CB 1.685 31.998 30.300 0.021 0.000 1.098 379 R HN 0.698 nan 8.270 nan 0.000 0.526 380 G N 0.605 109.454 108.800 0.082 0.000 3.575 380 G HA2 0.016 3.975 3.960 -0.000 0.000 0.273 380 G HA3 0.016 3.975 3.960 -0.000 0.000 0.273 380 G C -0.167 174.834 174.900 0.168 0.000 1.053 380 G CA -0.309 44.902 45.100 0.184 0.000 0.803 380 G HN 0.750 nan 8.290 nan 0.000 0.528 381 D N 1.464 121.913 120.400 0.083 0.000 2.149 381 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 381 D C 2.437 178.776 176.300 0.064 0.000 0.990 381 D CA 1.292 55.324 54.000 0.052 0.000 0.839 381 D CB 0.114 40.933 40.800 0.032 0.000 0.948 381 D HN 0.546 nan 8.370 nan 0.000 0.460 382 K N 0.357 120.812 120.400 0.092 0.000 2.360 382 K HA -0.118 4.202 4.320 -0.000 0.000 0.201 382 K C 0.517 177.192 176.600 0.124 0.000 1.046 382 K CA 1.219 57.576 56.287 0.117 0.000 0.945 382 K CB 0.176 32.734 32.500 0.096 0.000 0.750 382 K HN 0.092 nan 8.250 nan 0.000 0.464 383 D N 0.799 121.260 120.400 0.102 0.000 2.369 383 D HA 0.103 4.743 4.640 -0.000 0.000 0.211 383 D C 1.712 177.987 176.300 -0.042 0.000 1.077 383 D CA 0.018 54.046 54.000 0.046 0.000 0.842 383 D CB 0.295 41.113 40.800 0.030 0.000 0.947 383 D HN 0.164 nan 8.370 nan 0.000 0.509 384 I N 0.512 121.033 120.570 -0.081 0.000 2.264 384 I HA -0.244 3.926 4.170 -0.000 0.000 0.248 384 I C 1.919 177.855 176.117 -0.301 0.000 1.111 384 I CA 1.137 62.311 61.300 -0.210 0.000 1.382 384 I CB -0.578 37.229 38.000 -0.323 0.000 1.060 384 I HN -0.053 nan 8.210 nan 0.000 0.418 385 F N 1.190 121.167 119.950 0.045 0.000 2.163 385 F HA -0.119 4.408 4.527 -0.000 0.000 0.297 385 F C 2.731 178.568 175.800 0.060 0.000 1.094 385 F CA 1.244 59.272 58.000 0.047 0.000 1.290 385 F CB -1.503 37.507 39.000 0.016 0.000 1.017 385 F HN -0.026 nan 8.300 nan 0.000 0.483 386 T N 0.070 114.731 114.554 0.178 0.000 2.652 386 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 386 T C 2.270 176.973 174.700 0.005 0.000 1.039 386 T CA 1.705 63.854 62.100 0.081 0.000 1.153 386 T CB -0.655 68.230 68.868 0.027 0.000 0.863 386 T HN 0.020 nan 8.240 nan 0.000 0.428 387 V N 1.352 121.201 119.914 -0.109 0.000 2.295 387 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 387 V C 2.394 178.454 176.094 -0.058 0.000 1.049 387 V CA 1.834 64.019 62.300 -0.192 0.000 1.024 387 V CB -0.799 30.740 31.823 -0.473 0.000 0.648 387 V HN 0.621 nan 8.190 nan 0.000 0.447 388 H N 0.867 119.897 119.070 -0.067 0.000 2.289 388 H HA -0.212 4.344 4.556 -0.000 0.000 0.296 388 H C 2.074 177.413 175.328 0.018 0.000 1.091 388 H CA 2.360 58.400 56.048 -0.013 0.000 1.274 388 H CB -0.223 29.540 29.762 0.002 0.000 1.364 388 H HN 0.431 nan 8.280 nan 0.000 0.490 389 D N 0.338 120.854 120.400 0.193 0.000 2.218 389 D HA -0.094 4.546 4.640 -0.000 0.000 0.204 389 D C 2.535 178.842 176.300 0.012 0.000 0.976 389 D CA 0.717 54.793 54.000 0.127 0.000 0.853 389 D CB -0.197 40.705 40.800 0.169 0.000 0.939 389 D HN 0.472 nan 8.370 nan 0.000 0.481 390 I N 0.555 121.121 120.570 -0.006 0.000 2.133 390 I HA -0.220 3.949 4.170 -0.000 0.000 0.238 390 I C 2.431 178.517 176.117 -0.051 0.000 1.074 390 I CA 0.746 62.036 61.300 -0.016 0.000 1.342 390 I CB -0.147 37.844 38.000 -0.014 0.000 1.053 390 I HN -0.061 nan 8.210 nan 0.000 0.404 391 L N 0.519 121.689 121.223 -0.088 0.000 2.079 391 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 391 L C 2.596 179.388 176.870 -0.131 0.000 1.081 391 L CA 1.425 56.205 54.840 -0.101 0.000 0.752 391 L CB -0.695 41.299 42.059 -0.108 0.000 0.896 391 L HN 0.278 nan 8.230 nan 0.000 0.433 392 K N 0.613 120.888 120.400 -0.208 0.000 2.057 392 K HA -0.174 4.145 4.320 -0.000 0.000 0.207 392 K C 2.180 178.734 176.600 -0.075 0.000 1.049 392 K CA 1.314 57.493 56.287 -0.179 0.000 0.931 392 K CB -0.067 32.299 32.500 -0.223 0.000 0.714 392 K HN 0.253 nan 8.250 nan 0.000 0.440 393 A N 1.398 124.188 122.820 -0.051 0.000 1.933 393 A HA -0.138 4.181 4.320 -0.000 0.000 0.218 393 A C 1.961 179.530 177.584 -0.024 0.000 1.175 393 A CA 1.341 53.364 52.037 -0.023 0.000 0.628 393 A CB -0.360 18.635 19.000 -0.008 0.000 0.814 393 A HN 0.337 nan 8.150 nan 0.000 0.444 394 R N -1.036 119.446 120.500 -0.030 0.000 2.275 394 R HA 0.259 4.599 4.340 -0.000 0.000 0.199 394 R C 1.206 177.491 176.300 -0.025 0.000 0.989 394 R CA 0.340 56.425 56.100 -0.024 0.000 1.016 394 R CB -0.345 29.942 30.300 -0.021 0.000 0.918 394 R HN 0.639 nan 8.270 nan 0.000 0.473 395 G N 0.000 108.780 108.800 -0.033 0.000 5.446 395 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 395 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 395 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 395 G HN 0.000 nan 8.290 nan 0.000 0.925