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 3i7f_1_B DATA FIRST_RESID 10 DATA SEQUENCE QLPPVVLLKT PELVSGENFK VMPMHQSQPC YKTGLKYTEI EELVPAMAEK DATA SEQUENCE TVTIRARVQA VRGKGNMVFL FLRKGIYTCQ ALVMKSETIS KEFVQFCQKI DATA SEQUENCE SAESICDITG IVKAVEKPIE KATQQDVEIH VTSIAVVSLA EYPLPMQIED DATA SEQUENCE LTFPSSVFKK QEEDIAKXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXK DATA SEQUENCE ASAQKYVKVS QDTRLDNRML DLRTVTNIAI FRIQSACCGL FREFLTSQKF DATA SEQUENCE VEIHTPKLIX XXXXXXXXXX XXXXXXXXXY LAQSPQLYKQ MAIMGDFRKV DATA SEQUENCE FEVGPVFRAE NSNTRRHLTE FEGLDIEMEI VENYHECIDV MEKLFTFIFD DATA SEQUENCE EIPKRFPDEL KVIRKQYPFE DLIYRPFLRL TYKEAIEMLR ASGETIGDYD DATA SEQUENCE DFTTPQEVKL GELIKAKYNT DFYILDKFPA AIRPFYTMPD IDDPNYSNSY DATA SEQUENCE DVFVRGQEIT SGAQRIHDPE FLMKRCIEKG VDPATLKDYI ESFRFGSWPH DATA SEQUENCE AGCGIGLERI TMLYLGIPNI RKVTLFPRDP IRLNP 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 10 Q CA 0.000 55.803 55.803 -0.000 0.000 1.022 10 Q CB 0.000 28.738 28.738 0.001 0.000 1.108 11 L N 2.708 123.929 121.223 -0.002 0.000 2.268 11 L HA 0.723 5.068 4.340 0.009 0.000 0.289 11 L C -1.995 174.873 176.870 -0.003 0.000 1.064 11 L CA -1.726 53.112 54.840 -0.003 0.000 0.824 11 L CB 1.435 43.492 42.059 -0.004 0.000 1.202 11 L HN 0.399 nan 8.230 nan 0.000 0.433 12 P HA 0.340 nan 4.420 nan 0.000 0.286 12 P C -2.515 174.782 177.300 -0.004 0.000 1.321 12 P CA -1.036 62.063 63.100 -0.002 0.000 0.790 12 P CB 0.371 32.071 31.700 -0.000 0.000 0.897 13 P HA 0.086 nan 4.420 nan 0.000 0.272 13 P C -0.164 177.132 177.300 -0.007 0.000 1.240 13 P CA -0.294 62.802 63.100 -0.006 0.000 0.791 13 P CB 0.696 32.393 31.700 -0.006 0.000 0.978 14 V N 1.486 121.395 119.914 -0.008 0.000 2.655 14 V HA 0.010 4.135 4.120 0.009 0.000 0.300 14 V C 0.658 176.746 176.094 -0.011 0.000 1.044 14 V CA 0.008 62.302 62.300 -0.009 0.000 1.095 14 V CB 1.044 32.861 31.823 -0.010 0.000 0.952 14 V HN 0.245 nan 8.190 nan 0.000 0.485 15 V N 6.818 126.725 119.914 -0.011 0.000 2.532 15 V HA 0.458 4.583 4.120 0.009 0.000 0.295 15 V C -0.048 176.033 176.094 -0.021 0.000 1.041 15 V CA -0.563 61.728 62.300 -0.016 0.000 0.926 15 V CB 1.691 33.505 31.823 -0.015 0.000 0.992 15 V HN 0.581 nan 8.190 nan 0.000 0.457 16 L N 5.747 126.953 121.223 -0.028 0.000 2.406 16 L HA 0.496 4.841 4.340 0.009 0.000 0.270 16 L C -0.447 176.389 176.870 -0.058 0.000 0.982 16 L CA -0.307 54.512 54.840 -0.036 0.000 0.843 16 L CB 1.682 43.724 42.059 -0.028 0.000 1.225 16 L HN 0.501 nan 8.230 nan 0.000 0.412 17 L N 2.536 123.712 121.223 -0.079 0.000 2.482 17 L HA 0.417 4.762 4.340 0.009 0.000 0.242 17 L C 0.959 177.716 176.870 -0.187 0.000 1.210 17 L CA -0.191 54.565 54.840 -0.139 0.000 0.819 17 L CB 0.128 42.093 42.059 -0.156 0.000 1.203 17 L HN 0.594 nan 8.230 nan 0.000 0.495 18 K N -0.062 120.142 120.400 -0.326 0.000 2.154 18 K HA 0.553 4.878 4.320 0.009 0.000 0.264 18 K C -0.110 176.270 176.600 -0.366 0.000 1.008 18 K CA -0.235 55.860 56.287 -0.321 0.000 0.937 18 K CB 0.624 32.928 32.500 -0.326 0.000 1.002 18 K HN 0.708 nan 8.250 nan 0.000 0.469 19 T N -0.298 114.205 114.554 -0.086 0.000 2.940 19 T HA 0.721 5.076 4.350 0.009 0.000 0.288 19 T C -2.528 172.315 174.700 0.238 0.000 1.033 19 T CA -1.935 60.227 62.100 0.103 0.000 1.033 19 T CB 1.348 70.258 68.868 0.069 0.000 1.079 19 T HN 0.433 nan 8.240 nan 0.000 0.496 20 P HA 0.436 nan 4.420 nan 0.000 0.272 20 P C -0.378 176.969 177.300 0.077 0.000 1.223 20 P CA -0.125 63.076 63.100 0.168 0.000 0.784 20 P CB 0.050 31.760 31.700 0.016 0.000 0.923 21 E N 3.233 123.469 120.200 0.060 0.000 1.998 21 E HA 0.320 4.675 4.350 0.009 0.000 0.257 21 E C -0.293 176.329 176.600 0.036 0.000 1.038 21 E CA -0.503 55.927 56.400 0.049 0.000 0.869 21 E CB -0.708 29.025 29.700 0.054 0.000 1.135 21 E HN 0.408 nan 8.360 nan 0.000 0.430 22 L N 1.018 122.258 121.223 0.028 0.000 2.350 22 L HA 0.471 4.817 4.340 0.009 0.000 0.275 22 L C 0.103 177.076 176.870 0.172 0.000 1.099 22 L CA -1.127 53.749 54.840 0.060 0.000 0.808 22 L CB 1.845 43.863 42.059 -0.068 0.000 1.149 22 L HN 0.292 nan 8.230 nan 0.000 0.442 23 V N 2.291 122.350 119.914 0.242 0.000 2.320 23 V HA 0.154 4.279 4.120 0.009 0.000 0.265 23 V C 0.449 176.700 176.094 0.261 0.000 1.048 23 V CA -0.177 62.247 62.300 0.208 0.000 0.865 23 V CB 0.970 32.892 31.823 0.165 0.000 1.043 23 V HN 0.819 nan 8.190 nan 0.000 0.474 24 S N 3.171 118.942 115.700 0.117 0.000 2.600 24 S HA 0.689 5.164 4.470 0.009 0.000 0.265 24 S C 0.661 175.001 174.600 -0.433 0.000 1.325 24 S CA 0.281 58.399 58.200 -0.136 0.000 1.002 24 S CB 1.461 64.597 63.200 -0.106 0.000 0.921 24 S HN 1.006 nan 8.310 nan 0.000 0.554 25 G N -0.145 108.041 108.800 -1.022 0.000 3.058 25 G HA2 0.395 4.360 3.960 0.009 0.000 0.282 25 G HA3 0.395 4.360 3.960 0.009 0.000 0.282 25 G C 0.245 174.636 174.900 -0.848 0.000 1.248 25 G CA -0.367 44.080 45.100 -1.088 0.000 0.822 25 G HN 0.616 nan 8.290 nan 0.000 0.579 26 E N -0.543 119.273 120.200 -0.640 0.000 2.033 26 E HA -0.041 4.314 4.350 0.009 0.000 0.189 26 E C 1.313 177.736 176.600 -0.294 0.000 0.979 26 E CA 0.899 57.097 56.400 -0.336 0.000 0.802 26 E CB 0.045 29.650 29.700 -0.159 0.000 0.763 26 E HN 0.338 nan 8.360 nan 0.000 0.449 27 N N -0.180 118.393 118.700 -0.211 0.000 2.280 27 N HA 0.067 4.812 4.740 0.009 0.000 0.192 27 N C -0.929 174.505 175.510 -0.126 0.000 1.109 27 N CA 0.162 53.221 53.050 0.015 0.000 0.855 27 N CB 0.651 39.350 38.487 0.354 0.000 0.974 27 N HN 0.118 nan 8.380 nan 0.000 0.482 28 F N -1.604 117.981 119.950 -0.609 0.000 3.034 28 F HA 0.676 5.209 4.527 0.009 0.000 0.371 28 F C -0.425 174.710 175.800 -1.109 0.000 1.233 28 F CA -1.261 56.067 58.000 -1.120 0.000 1.134 28 F CB 0.120 38.030 39.000 -1.817 0.000 1.495 28 F HN -0.327 nan 8.300 nan 0.000 0.563 29 K N 1.197 121.207 120.400 -0.649 0.000 2.508 29 K HA 0.856 5.181 4.320 0.009 0.000 0.260 29 K C -1.519 175.108 176.600 0.045 0.000 0.949 29 K CA -0.659 55.427 56.287 -0.335 0.000 0.834 29 K CB 2.045 34.374 32.500 -0.284 0.000 1.365 29 K HN 0.549 nan 8.250 nan 0.000 0.437 30 V N 4.378 124.388 119.914 0.160 0.000 2.432 30 V HA 0.332 4.457 4.120 0.009 0.000 0.271 30 V C 0.562 176.693 176.094 0.061 0.000 1.046 30 V CA -0.907 61.493 62.300 0.166 0.000 0.945 30 V CB 0.907 32.830 31.823 0.167 0.000 0.992 30 V HN 0.890 nan 8.190 nan 0.000 0.471 31 M N 7.081 126.712 119.600 0.051 0.000 2.232 31 M HA 0.291 4.777 4.480 0.009 0.000 0.321 31 M C -1.881 174.459 176.300 0.066 0.000 1.101 31 M CA -1.777 53.517 55.300 -0.011 0.000 1.181 31 M CB -0.066 32.497 32.600 -0.061 0.000 1.432 31 M HN 0.376 nan 8.290 nan 0.000 0.457 32 P HA 0.139 nan 4.420 nan 0.000 0.274 32 P C -0.391 177.036 177.300 0.212 0.000 1.237 32 P CA -0.519 62.643 63.100 0.104 0.000 0.793 32 P CB 0.486 32.227 31.700 0.068 0.000 0.977 33 M N 2.052 121.746 119.600 0.157 0.000 2.261 33 M HA -0.065 4.420 4.480 0.009 0.000 0.350 33 M C 0.604 177.010 176.300 0.176 0.000 1.343 33 M CA 0.287 55.681 55.300 0.156 0.000 1.003 33 M CB -0.118 32.537 32.600 0.091 0.000 1.848 33 M HN 0.395 nan 8.290 nan 0.000 0.456 34 H N 6.082 125.149 119.070 -0.004 0.000 3.082 34 H HA 0.054 4.615 4.556 0.009 0.000 0.275 34 H C -0.560 174.668 175.328 -0.166 0.000 1.032 34 H CA 1.112 56.973 56.048 -0.311 0.000 1.477 34 H CB 0.312 29.727 29.762 -0.579 0.000 1.520 34 H HN 0.725 nan 8.280 nan 0.000 0.521 35 Q N 3.246 123.009 119.800 -0.061 0.000 2.155 35 Q HA 0.131 4.476 4.340 0.009 0.000 0.273 35 Q C -0.163 175.827 176.000 -0.016 0.000 0.857 35 Q CA -0.357 55.456 55.803 0.017 0.000 1.116 35 Q CB 0.619 29.368 28.738 0.018 0.000 1.209 35 Q HN 0.662 nan 8.270 nan 0.000 0.460 36 S N 2.113 117.753 115.700 -0.101 0.000 3.572 36 S HA -0.199 4.276 4.470 0.009 0.000 0.394 36 S C -0.340 174.230 174.600 -0.051 0.000 0.923 36 S CA 0.904 59.072 58.200 -0.053 0.000 1.291 36 S CB -1.252 61.990 63.200 0.069 0.000 0.914 36 S HN 0.631 nan 8.310 nan 0.000 0.545 37 Q N -1.296 118.455 119.800 -0.081 0.000 2.433 37 Q HA 0.654 4.999 4.340 0.009 0.000 0.279 37 Q C -2.550 173.472 176.000 0.037 0.000 1.105 37 Q CA -2.606 53.197 55.803 0.000 0.000 0.815 37 Q CB 0.924 29.674 28.738 0.021 0.000 1.403 37 Q HN 0.038 nan 8.270 nan 0.000 0.435 38 P HA -0.209 nan 4.420 nan 0.000 0.216 38 P C 1.406 178.720 177.300 0.023 0.000 1.150 38 P CA 1.559 64.675 63.100 0.026 0.000 0.843 38 P CB -0.077 31.631 31.700 0.012 0.000 0.787 39 C N -3.261 116.041 119.300 0.003 0.000 2.419 39 C HA -0.088 4.377 4.460 0.009 0.000 0.283 39 C C 2.283 177.208 174.990 -0.108 0.000 1.373 39 C CA 0.155 59.134 59.018 -0.065 0.000 1.781 39 C CB -2.448 25.224 27.740 -0.114 0.000 1.886 39 C HN 0.153 nan 8.230 nan 0.000 0.520 40 Y N 1.615 121.872 120.300 -0.073 0.000 2.529 40 Y HA 0.230 4.785 4.550 0.009 0.000 0.290 40 Y C 2.006 177.918 175.900 0.020 0.000 1.177 40 Y CA 1.156 59.224 58.100 -0.052 0.000 1.305 40 Y CB -0.239 38.092 38.460 -0.214 0.000 1.047 40 Y HN 0.403 nan 8.280 nan 0.000 0.522 41 K N 0.853 121.331 120.400 0.130 0.000 2.333 41 K HA 0.207 4.532 4.320 0.009 0.000 0.241 41 K C 1.147 177.797 176.600 0.083 0.000 1.193 41 K CA 0.372 56.725 56.287 0.111 0.000 1.142 41 K CB -1.373 31.171 32.500 0.074 0.000 1.731 41 K HN 0.424 nan 8.250 nan 0.000 0.344 42 T N -2.350 112.269 114.554 0.109 0.000 2.904 42 T HA 0.116 4.471 4.350 0.009 0.000 0.267 42 T C 1.969 176.690 174.700 0.035 0.000 1.059 42 T CA 1.458 63.592 62.100 0.057 0.000 1.137 42 T CB -0.254 68.649 68.868 0.058 0.000 0.879 42 T HN 1.695 nan 8.240 nan 0.000 0.467 43 G N 1.293 110.131 108.800 0.063 0.000 2.155 43 G HA2 -0.227 3.738 3.960 0.009 0.000 0.257 43 G HA3 -0.227 3.738 3.960 0.009 0.000 0.257 43 G C 0.041 174.939 174.900 -0.002 0.000 0.983 43 G CA 0.458 45.581 45.100 0.039 0.000 0.676 43 G HN 0.681 nan 8.290 nan 0.000 0.528 44 L N -0.576 120.615 121.223 -0.054 0.000 2.475 44 L HA 0.459 4.804 4.340 0.009 0.000 0.253 44 L C 1.017 177.778 176.870 -0.181 0.000 1.198 44 L CA -0.400 54.337 54.840 -0.172 0.000 0.814 44 L CB 0.620 42.472 42.059 -0.345 0.000 1.134 44 L HN 0.141 nan 8.230 nan 0.000 0.478 45 K N 0.823 121.106 120.400 -0.194 0.000 2.263 45 K HA 0.280 4.605 4.320 0.009 0.000 0.272 45 K C -1.429 175.058 176.600 -0.187 0.000 1.033 45 K CA -0.503 55.721 56.287 -0.105 0.000 0.884 45 K CB 0.549 33.024 32.500 -0.041 0.000 1.107 45 K HN 0.247 nan 8.250 nan 0.000 0.460 46 Y N 2.091 122.409 120.300 0.030 0.000 2.402 46 Y HA 0.090 4.645 4.550 0.009 0.000 0.333 46 Y C 0.816 176.728 175.900 0.021 0.000 1.076 46 Y CA 0.149 58.268 58.100 0.031 0.000 1.299 46 Y CB 1.501 39.985 38.460 0.040 0.000 1.197 46 Y HN 0.437 nan 8.280 nan 0.000 0.517 47 T N 3.929 118.558 114.554 0.125 0.000 2.829 47 T HA 0.234 4.590 4.350 0.009 0.000 0.282 47 T C -0.386 174.358 174.700 0.074 0.000 0.990 47 T CA -0.714 61.427 62.100 0.069 0.000 1.028 47 T CB 0.455 69.338 68.868 0.025 0.000 0.951 47 T HN 0.466 nan 8.240 nan 0.000 0.460 48 E N 2.272 122.496 120.200 0.041 0.000 2.331 48 E HA 0.298 4.653 4.350 0.009 0.000 0.272 48 E C 1.188 177.773 176.600 -0.024 0.000 1.036 48 E CA -0.164 56.249 56.400 0.022 0.000 0.864 48 E CB 0.592 30.297 29.700 0.009 0.000 1.035 48 E HN 0.519 nan 8.360 nan 0.000 0.408 49 I N 2.662 123.220 120.570 -0.019 0.000 2.163 49 I HA -0.346 3.829 4.170 0.009 0.000 0.243 49 I C 1.733 177.760 176.117 -0.150 0.000 1.085 49 I CA 1.454 62.728 61.300 -0.043 0.000 1.347 49 I CB -0.424 37.585 38.000 0.015 0.000 1.044 49 I HN 0.667 nan 8.210 nan 0.000 0.408 50 E N 1.282 121.275 120.200 -0.345 0.000 2.284 50 E HA -0.274 4.081 4.350 0.009 0.000 0.200 50 E C 1.566 177.997 176.600 -0.282 0.000 1.008 50 E CA 1.470 57.522 56.400 -0.579 0.000 0.829 50 E CB -0.452 28.677 29.700 -0.951 0.000 0.744 50 E HN 0.627 nan 8.360 nan 0.000 0.491 51 E N 0.781 120.881 120.200 -0.166 0.000 2.371 51 E HA 0.054 4.409 4.350 0.009 0.000 0.194 51 E C 0.195 176.752 176.600 -0.072 0.000 1.012 51 E CA -0.091 56.251 56.400 -0.098 0.000 0.860 51 E CB 0.082 29.746 29.700 -0.059 0.000 0.811 51 E HN 0.287 nan 8.360 nan 0.000 0.502 52 L N 2.267 123.447 121.223 -0.072 0.000 2.530 52 L HA 0.111 4.456 4.340 0.009 0.000 0.273 52 L C -0.325 176.516 176.870 -0.048 0.000 1.141 52 L CA 0.017 54.828 54.840 -0.049 0.000 0.905 52 L CB 0.140 42.176 42.059 -0.039 0.000 1.202 52 L HN -0.114 nan 8.230 nan 0.000 0.473 53 V N 4.582 124.474 119.914 -0.037 0.000 3.204 53 V HA 0.243 4.368 4.120 0.009 0.000 0.298 53 V C -1.800 174.281 176.094 -0.021 0.000 1.328 53 V CA -0.831 61.450 62.300 -0.030 0.000 1.035 53 V CB 2.703 34.504 31.823 -0.037 0.000 1.095 53 V HN 0.387 nan 8.190 nan 0.000 0.442 54 P HA -0.149 nan 4.420 nan 0.000 0.220 54 P C 1.402 178.695 177.300 -0.010 0.000 1.144 54 P CA 1.673 64.767 63.100 -0.011 0.000 0.800 54 P CB 0.141 31.837 31.700 -0.006 0.000 0.772 55 A N 0.462 123.275 122.820 -0.012 0.000 1.971 55 A HA -0.207 4.118 4.320 0.009 0.000 0.222 55 A C 1.676 179.254 177.584 -0.011 0.000 1.182 55 A CA 2.255 54.285 52.037 -0.011 0.000 0.649 55 A CB -1.265 17.727 19.000 -0.014 0.000 0.818 55 A HN 0.400 nan 8.150 nan 0.000 0.458 56 M N -2.100 117.492 119.600 -0.013 0.000 3.004 56 M HA 0.693 5.178 4.480 0.009 0.000 0.365 56 M C 0.092 176.385 176.300 -0.011 0.000 1.317 56 M CA -0.275 55.018 55.300 -0.012 0.000 0.821 56 M CB 0.291 32.882 32.600 -0.014 0.000 1.387 56 M HN 0.168 nan 8.290 nan 0.000 0.501 57 A N 1.132 123.946 122.820 -0.009 0.000 2.498 57 A HA 0.335 4.660 4.320 0.009 0.000 0.239 57 A C 0.810 178.393 177.584 -0.000 0.000 1.068 57 A CA 0.415 52.448 52.037 -0.007 0.000 0.766 57 A CB 0.081 19.080 19.000 -0.003 0.000 1.003 57 A HN 0.795 nan 8.150 nan 0.000 0.497 58 E N -1.099 119.104 120.200 0.005 0.000 3.916 58 E HA -0.155 4.200 4.350 0.009 0.000 0.331 58 E C -0.050 176.553 176.600 0.006 0.000 0.729 58 E CA 1.915 58.322 56.400 0.011 0.000 1.222 58 E CB -1.009 28.699 29.700 0.012 0.000 1.633 58 E HN 0.726 nan 8.360 nan 0.000 0.437 59 K N 0.642 121.042 120.400 -0.000 0.000 2.154 59 K HA 0.375 4.700 4.320 0.009 0.000 0.264 59 K C 0.515 177.113 176.600 -0.003 0.000 1.008 59 K CA 0.305 56.590 56.287 -0.003 0.000 0.937 59 K CB 1.136 33.632 32.500 -0.007 0.000 1.002 59 K HN 0.220 nan 8.250 nan 0.000 0.469 60 T N -1.827 112.724 114.554 -0.005 0.000 2.867 60 T HA 0.584 4.939 4.350 0.009 0.000 0.282 60 T C 0.070 174.762 174.700 -0.014 0.000 1.000 60 T CA -0.750 61.347 62.100 -0.005 0.000 1.042 60 T CB 1.046 69.911 68.868 -0.005 0.000 0.973 60 T HN 0.361 nan 8.240 nan 0.000 0.465 61 V N -0.534 119.374 119.914 -0.011 0.000 3.159 61 V HA 0.980 5.105 4.120 0.009 0.000 0.308 61 V C -0.460 175.624 176.094 -0.016 0.000 1.190 61 V CA -0.513 61.776 62.300 -0.018 0.000 1.037 61 V CB 1.566 33.387 31.823 -0.005 0.000 1.060 61 V HN 1.332 nan 8.190 nan 0.000 0.437 62 T N 2.528 117.061 114.554 -0.036 0.000 2.971 62 T HA 0.743 5.098 4.350 0.009 0.000 0.304 62 T C -0.990 173.743 174.700 0.054 0.000 1.038 62 T CA -0.376 61.711 62.100 -0.021 0.000 1.007 62 T CB 1.254 70.053 68.868 -0.115 0.000 1.055 62 T HN 1.876 nan 8.240 nan 0.000 0.451 63 I N 1.299 121.956 120.570 0.144 0.000 2.607 63 I HA 0.609 4.784 4.170 0.009 0.000 0.290 63 I C -0.768 175.476 176.117 0.212 0.000 1.129 63 I CA -1.216 60.207 61.300 0.205 0.000 1.042 63 I CB 2.299 40.367 38.000 0.114 0.000 1.242 63 I HN 0.730 nan 8.210 nan 0.000 0.421 64 R N 4.930 125.564 120.500 0.223 0.000 2.205 64 R HA 0.783 5.128 4.340 0.009 0.000 0.342 64 R C -0.771 175.576 176.300 0.078 0.000 1.058 64 R CA 0.044 56.223 56.100 0.133 0.000 0.904 64 R CB 0.901 31.222 30.300 0.035 0.000 1.089 64 R HN 0.952 nan 8.270 nan 0.000 0.471 65 A N 4.028 126.892 122.820 0.074 0.000 2.530 65 A HA 0.598 4.923 4.320 0.009 0.000 0.288 65 A C -0.996 176.614 177.584 0.042 0.000 1.172 65 A CA -0.956 51.109 52.037 0.045 0.000 0.733 65 A CB 1.303 20.322 19.000 0.032 0.000 1.320 65 A HN 0.611 nan 8.150 nan 0.000 0.419 66 R N 0.267 120.781 120.500 0.023 0.000 2.390 66 R HA 0.373 4.719 4.340 0.009 0.000 0.291 66 R C -0.915 175.401 176.300 0.028 0.000 1.070 66 R CA -0.341 55.776 56.100 0.028 0.000 1.014 66 R CB 1.135 31.445 30.300 0.017 0.000 1.007 66 R HN 0.401 nan 8.270 nan 0.000 0.466 67 V N 4.696 124.641 119.914 0.051 0.000 2.313 67 V HA -0.015 4.110 4.120 0.009 0.000 0.252 67 V C 1.787 177.930 176.094 0.083 0.000 1.112 67 V CA 0.193 62.534 62.300 0.069 0.000 0.984 67 V CB 0.644 32.514 31.823 0.078 0.000 1.157 67 V HN 0.777 nan 8.190 nan 0.000 0.493 68 Q N 3.852 123.709 119.800 0.096 0.000 2.124 68 Q HA 0.006 4.351 4.340 0.009 0.000 0.202 68 Q C 0.767 176.873 176.000 0.176 0.000 0.977 68 Q CA 1.530 57.421 55.803 0.147 0.000 0.850 68 Q CB 0.249 29.122 28.738 0.224 0.000 0.901 68 Q HN 0.840 nan 8.270 nan 0.000 0.429 69 A N -0.770 122.185 122.820 0.224 0.000 2.574 69 A HA 0.578 4.903 4.320 0.009 0.000 0.297 69 A C -1.598 176.090 177.584 0.173 0.000 1.062 69 A CA -0.694 51.450 52.037 0.178 0.000 0.686 69 A CB 2.179 21.274 19.000 0.158 0.000 1.285 69 A HN 0.018 nan 8.150 nan 0.000 0.403 70 V N 1.946 121.930 119.914 0.118 0.000 2.357 70 V HA 0.501 4.626 4.120 0.009 0.000 0.281 70 V C 0.081 176.240 176.094 0.108 0.000 1.015 70 V CA -0.384 61.985 62.300 0.116 0.000 0.827 70 V CB 1.059 32.924 31.823 0.069 0.000 1.018 70 V HN 0.885 nan 8.190 nan 0.000 0.432 71 R N 2.666 123.260 120.500 0.156 0.000 2.346 71 R HA 0.753 5.098 4.340 0.009 0.000 0.311 71 R C 0.117 176.545 176.300 0.213 0.000 0.983 71 R CA -0.125 56.069 56.100 0.157 0.000 0.880 71 R CB 1.706 32.087 30.300 0.135 0.000 1.100 71 R HN 0.866 nan 8.270 nan 0.000 0.453 72 G N 1.887 110.777 108.800 0.151 0.000 2.612 72 G HA2 0.294 4.259 3.960 0.009 0.000 0.298 72 G HA3 0.294 4.259 3.960 0.009 0.000 0.298 72 G C -0.894 174.066 174.900 0.101 0.000 1.336 72 G CA -0.355 44.814 45.100 0.114 0.000 0.953 72 G HN 0.481 nan 8.290 nan 0.000 0.482 73 K N 0.637 121.082 120.400 0.076 0.000 2.665 73 K HA 0.330 4.655 4.320 0.009 0.000 0.194 73 K C 1.163 177.782 176.600 0.032 0.000 1.135 73 K CA 0.642 56.971 56.287 0.070 0.000 1.089 73 K CB 0.230 32.800 32.500 0.117 0.000 0.817 73 K HN 1.410 nan 8.250 nan 0.000 0.506 74 G N 0.639 109.450 108.800 0.018 0.000 5.356 74 G HA2 -0.527 3.438 3.960 0.009 0.000 0.309 74 G HA3 -0.527 3.438 3.960 0.009 0.000 0.309 74 G C 0.902 175.795 174.900 -0.012 0.000 1.451 74 G CA 0.716 45.819 45.100 0.005 0.000 0.978 74 G HN 0.468 nan 8.290 nan 0.000 0.771 75 N N 0.402 119.090 118.700 -0.020 0.000 2.467 75 N HA 0.587 5.332 4.740 0.009 0.000 0.184 75 N C 0.989 176.451 175.510 -0.080 0.000 1.106 75 N CA 1.768 54.791 53.050 -0.044 0.000 0.892 75 N CB -0.072 38.391 38.487 -0.039 0.000 0.969 75 N HN 0.695 nan 8.380 nan 0.000 0.454 76 M N 0.379 119.927 119.600 -0.086 0.000 2.326 76 M HA 0.477 4.962 4.480 0.009 0.000 0.292 76 M C -1.688 174.492 176.300 -0.199 0.000 1.081 76 M CA -0.666 54.517 55.300 -0.195 0.000 0.919 76 M CB 3.055 35.511 32.600 -0.239 0.000 1.634 76 M HN -0.054 nan 8.290 nan 0.000 0.451 77 V N 3.579 123.339 119.914 -0.257 0.000 2.444 77 V HA 0.484 4.609 4.120 0.009 0.000 0.294 77 V C -1.106 174.853 176.094 -0.225 0.000 1.022 77 V CA -0.528 61.691 62.300 -0.135 0.000 0.850 77 V CB 1.580 33.397 31.823 -0.009 0.000 0.992 77 V HN 0.611 nan 8.190 nan 0.000 0.426 78 F N 5.330 125.327 119.950 0.078 0.000 2.391 78 F HA 0.523 5.055 4.527 0.009 0.000 0.359 78 F C 0.228 176.097 175.800 0.116 0.000 1.122 78 F CA -0.423 57.634 58.000 0.096 0.000 1.120 78 F CB 0.997 40.048 39.000 0.085 0.000 1.142 78 F HN 0.196 nan 8.300 nan 0.000 0.483 79 L N 4.722 126.110 121.223 0.276 0.000 2.264 79 L HA 0.303 4.648 4.340 0.009 0.000 0.289 79 L C -0.605 176.437 176.870 0.286 0.000 1.044 79 L CA -0.662 54.319 54.840 0.234 0.000 0.807 79 L CB 0.867 43.026 42.059 0.168 0.000 1.192 79 L HN 0.471 nan 8.230 nan 0.000 0.425 80 F N 5.246 125.261 119.950 0.108 0.000 2.404 80 F HA 0.403 4.935 4.527 0.008 0.000 0.359 80 F C -0.235 175.606 175.800 0.069 0.000 1.134 80 F CA -0.489 57.560 58.000 0.081 0.000 1.160 80 F CB 0.367 39.401 39.000 0.056 0.000 1.186 80 F HN 0.227 nan 8.300 nan 0.000 0.526 81 L N 6.768 127.807 121.223 -0.306 0.000 2.307 81 L HA 0.564 4.910 4.340 0.009 0.000 0.282 81 L C 0.053 176.690 176.870 -0.388 0.000 1.051 81 L CA -0.691 54.010 54.840 -0.232 0.000 0.804 81 L CB 1.500 43.501 42.059 -0.096 0.000 1.197 81 L HN 0.546 nan 8.230 nan 0.000 0.431 82 R N 2.550 122.925 120.500 -0.209 0.000 2.807 82 R HA 0.647 4.992 4.340 0.009 0.000 0.276 82 R C -1.467 174.803 176.300 -0.050 0.000 0.979 82 R CA -0.923 55.082 56.100 -0.157 0.000 0.928 82 R CB 1.978 32.206 30.300 -0.121 0.000 1.191 82 R HN 0.527 nan 8.270 nan 0.000 0.471 83 K N 1.944 122.336 120.400 -0.014 0.000 2.636 83 K HA 0.299 4.624 4.320 0.009 0.000 0.286 83 K C -0.330 176.297 176.600 0.046 0.000 1.100 83 K CA 0.540 56.843 56.287 0.027 0.000 0.991 83 K CB 0.869 33.400 32.500 0.052 0.000 1.323 83 K HN 0.847 nan 8.250 nan 0.000 0.478 84 G N 3.537 112.346 108.800 0.015 0.000 2.583 84 G HA2 -0.362 3.603 3.960 0.009 0.000 0.292 84 G HA3 -0.362 3.603 3.960 0.009 0.000 0.292 84 G C 0.809 175.654 174.900 -0.090 0.000 1.203 84 G CA 0.435 45.528 45.100 -0.013 0.000 0.987 84 G HN 1.148 nan 8.290 nan 0.000 0.554 85 I N -1.748 118.680 120.570 -0.237 0.000 3.684 85 I HA 0.459 4.634 4.170 0.009 0.000 0.304 85 I C 0.552 176.369 176.117 -0.501 0.000 1.278 85 I CA -0.081 60.987 61.300 -0.387 0.000 1.272 85 I CB -0.149 37.569 38.000 -0.470 0.000 1.029 85 I HN 0.251 nan 8.210 nan 0.000 0.458 86 Y N 1.890 122.184 120.300 -0.009 0.000 2.387 86 Y HA 0.655 5.210 4.550 0.009 0.000 0.330 86 Y C 0.630 176.481 175.900 -0.081 0.000 1.133 86 Y CA -1.071 57.013 58.100 -0.028 0.000 1.152 86 Y CB 1.539 39.989 38.460 -0.017 0.000 1.215 86 Y HN 0.057 nan 8.280 nan 0.000 0.466 87 T N -0.892 113.695 114.554 0.055 0.000 2.903 87 T HA 0.772 5.128 4.350 0.009 0.000 0.299 87 T C -0.625 173.991 174.700 -0.139 0.000 1.093 87 T CA -0.867 61.124 62.100 -0.182 0.000 1.002 87 T CB 1.087 69.751 68.868 -0.339 0.000 1.127 87 T HN 1.085 nan 8.240 nan 0.000 0.488 88 C N 0.746 119.893 119.300 -0.254 0.000 3.336 88 C HA 0.847 5.312 4.460 0.009 0.000 0.339 88 C C -1.401 173.551 174.990 -0.064 0.000 1.468 88 C CA -0.862 58.102 59.018 -0.090 0.000 1.287 88 C CB 0.864 28.583 27.740 -0.036 0.000 1.682 88 C HN 1.251 nan 8.230 nan 0.000 0.451 89 Q N 0.834 120.677 119.800 0.072 0.000 2.312 89 Q HA 0.730 5.075 4.340 0.009 0.000 0.263 89 Q C -0.611 175.467 176.000 0.131 0.000 0.995 89 Q CA -0.205 55.700 55.803 0.170 0.000 0.853 89 Q CB 1.908 30.784 28.738 0.232 0.000 1.300 89 Q HN 1.274 nan 8.270 nan 0.000 0.448 90 A N 3.355 126.274 122.820 0.165 0.000 2.350 90 A HA 0.734 5.060 4.320 0.009 0.000 0.324 90 A C -1.826 175.845 177.584 0.146 0.000 1.118 90 A CA -0.617 51.495 52.037 0.125 0.000 0.783 90 A CB 1.304 20.370 19.000 0.110 0.000 1.236 90 A HN 0.633 nan 8.150 nan 0.000 0.457 91 L N 2.834 124.113 121.223 0.094 0.000 2.376 91 L HA 0.648 4.993 4.340 0.009 0.000 0.275 91 L C -1.161 175.694 176.870 -0.026 0.000 0.987 91 L CA -0.296 54.537 54.840 -0.012 0.000 0.828 91 L CB 1.906 44.011 42.059 0.078 0.000 1.249 91 L HN 0.408 nan 8.230 nan 0.000 0.409 92 V N 6.332 126.181 119.914 -0.109 0.000 2.370 92 V HA 0.522 4.647 4.120 0.009 0.000 0.279 92 V C 0.058 176.033 176.094 -0.197 0.000 1.029 92 V CA -0.289 61.942 62.300 -0.114 0.000 0.870 92 V CB 1.275 33.103 31.823 0.009 0.000 0.984 92 V HN 0.871 nan 8.190 nan 0.000 0.451 93 M N 4.609 124.074 119.600 -0.225 0.000 2.259 93 M HA 0.469 4.954 4.480 0.009 0.000 0.304 93 M C -0.275 175.897 176.300 -0.214 0.000 1.019 93 M CA -0.702 54.469 55.300 -0.215 0.000 0.922 93 M CB 1.573 34.042 32.600 -0.218 0.000 1.600 93 M HN 0.596 nan 8.290 nan 0.000 0.433 94 K N 2.625 122.927 120.400 -0.164 0.000 2.527 94 K HA 0.168 4.493 4.320 0.009 0.000 0.278 94 K C -0.667 175.852 176.600 -0.134 0.000 0.981 94 K CA 0.717 56.919 56.287 -0.141 0.000 1.009 94 K CB 0.466 32.911 32.500 -0.091 0.000 0.895 94 K HN 0.869 nan 8.250 nan 0.000 0.493 95 S N 1.351 116.974 115.700 -0.127 0.000 2.755 95 S HA 0.109 4.584 4.470 0.009 0.000 0.286 95 S C 0.466 175.018 174.600 -0.080 0.000 1.207 95 S CA -0.949 57.187 58.200 -0.107 0.000 0.892 95 S CB 0.593 63.714 63.200 -0.132 0.000 1.240 95 S HN 0.669 nan 8.310 nan 0.000 0.525 96 E N 0.814 120.974 120.200 -0.066 0.000 2.204 96 E HA -0.067 4.288 4.350 0.009 0.000 0.195 96 E C 1.391 177.965 176.600 -0.043 0.000 0.990 96 E CA 1.669 58.042 56.400 -0.046 0.000 0.821 96 E CB -0.249 29.428 29.700 -0.039 0.000 0.750 96 E HN 0.781 nan 8.360 nan 0.000 0.477 97 T N -2.466 112.047 114.554 -0.069 0.000 3.040 97 T HA 0.280 4.635 4.350 0.009 0.000 0.266 97 T C 0.480 175.116 174.700 -0.107 0.000 1.005 97 T CA -0.326 61.736 62.100 -0.062 0.000 0.906 97 T CB 0.311 69.140 68.868 -0.066 0.000 1.082 97 T HN -0.099 nan 8.240 nan 0.000 0.531 98 I N 3.057 123.522 120.570 -0.175 0.000 2.468 98 I HA 0.410 4.585 4.170 0.009 0.000 0.285 98 I C -0.141 175.872 176.117 -0.173 0.000 1.039 98 I CA -0.916 60.191 61.300 -0.323 0.000 1.074 98 I CB 2.216 39.874 38.000 -0.570 0.000 1.228 98 I HN 0.275 nan 8.210 nan 0.000 0.436 99 S N 5.110 120.775 115.700 -0.058 0.000 2.713 99 S HA 0.349 4.824 4.470 0.009 0.000 0.283 99 S C 1.023 175.600 174.600 -0.039 0.000 1.161 99 S CA -0.705 57.483 58.200 -0.019 0.000 0.999 99 S CB 2.261 65.490 63.200 0.048 0.000 1.039 99 S HN 0.728 nan 8.310 nan 0.000 0.548 100 K N 0.458 120.843 120.400 -0.025 0.000 2.089 100 K HA -0.225 4.100 4.320 0.009 0.000 0.210 100 K C 1.520 178.098 176.600 -0.037 0.000 1.048 100 K CA 2.127 58.401 56.287 -0.022 0.000 0.926 100 K CB -0.328 32.170 32.500 -0.003 0.000 0.714 100 K HN 0.719 nan 8.250 nan 0.000 0.448 101 E N -0.288 119.879 120.200 -0.054 0.000 2.152 101 E HA -0.120 4.235 4.350 0.009 0.000 0.192 101 E C 1.547 177.871 176.600 -0.459 0.000 0.983 101 E CA 0.842 57.187 56.400 -0.092 0.000 0.818 101 E CB -0.233 29.514 29.700 0.078 0.000 0.758 101 E HN 0.267 nan 8.360 nan 0.000 0.467 102 F N 0.547 119.960 119.950 -0.895 0.000 2.075 102 F HA -0.224 4.308 4.527 0.009 0.000 0.297 102 F C 1.992 177.528 175.800 -0.441 0.000 1.113 102 F CA 1.059 58.358 58.000 -1.169 0.000 1.218 102 F CB -0.422 38.149 39.000 -0.714 0.000 0.984 102 F HN -0.146 nan 8.300 nan 0.000 0.472 103 V N 1.384 121.337 119.914 0.065 0.000 2.261 103 V HA -0.348 3.777 4.120 0.009 0.000 0.246 103 V C 2.444 178.572 176.094 0.056 0.000 1.047 103 V CA 2.305 64.652 62.300 0.077 0.000 1.015 103 V CB -1.215 30.611 31.823 0.006 0.000 0.642 103 V HN 0.537 nan 8.190 nan 0.000 0.446 104 Q N -0.617 119.197 119.800 0.022 0.000 2.297 104 Q HA -0.204 4.141 4.340 0.009 0.000 0.204 104 Q C 2.171 178.206 176.000 0.059 0.000 0.962 104 Q CA 1.812 57.634 55.803 0.031 0.000 0.879 104 Q CB -0.625 28.127 28.738 0.025 0.000 0.947 104 Q HN 0.594 nan 8.270 nan 0.000 0.462 105 F N 1.613 121.509 119.950 -0.089 0.000 2.075 105 F HA -0.217 4.315 4.527 0.009 0.000 0.297 105 F C 2.125 177.907 175.800 -0.030 0.000 1.113 105 F CA 1.569 59.538 58.000 -0.051 0.000 1.218 105 F CB -0.457 38.488 39.000 -0.091 0.000 0.984 105 F HN 0.141 nan 8.300 nan 0.000 0.472 106 C N 0.364 119.775 119.300 0.185 0.000 2.425 106 C HA -0.169 4.296 4.460 0.009 0.000 0.277 106 C C 3.162 178.161 174.990 0.015 0.000 1.280 106 C CA 1.617 60.709 59.018 0.123 0.000 1.744 106 C CB -1.726 26.149 27.740 0.224 0.000 1.989 106 C HN 0.703 nan 8.230 nan 0.000 0.491 107 Q N 0.246 120.054 119.800 0.014 0.000 2.291 107 Q HA -0.185 4.160 4.340 0.009 0.000 0.206 107 Q C 1.934 177.901 176.000 -0.055 0.000 0.976 107 Q CA 1.886 57.686 55.803 -0.006 0.000 0.875 107 Q CB -0.642 28.098 28.738 0.004 0.000 0.927 107 Q HN 0.727 nan 8.270 nan 0.000 0.450 108 K N -0.476 119.860 120.400 -0.107 0.000 2.374 108 K HA 0.348 4.674 4.320 0.009 0.000 0.196 108 K C 0.537 177.017 176.600 -0.199 0.000 1.023 108 K CA -0.242 55.953 56.287 -0.153 0.000 1.103 108 K CB -0.135 32.275 32.500 -0.149 0.000 0.848 108 K HN 0.757 nan 8.250 nan 0.000 0.528 109 I N 2.985 123.434 120.570 -0.202 0.000 2.598 109 I HA -0.031 4.144 4.170 0.009 0.000 0.284 109 I C 0.805 176.868 176.117 -0.090 0.000 1.140 109 I CA 0.069 61.268 61.300 -0.167 0.000 1.420 109 I CB 0.565 38.496 38.000 -0.115 0.000 1.387 109 I HN 0.232 nan 8.210 nan 0.000 0.553 110 S N 5.455 121.118 115.700 -0.063 0.000 2.580 110 S HA 0.532 5.007 4.470 0.009 0.000 0.274 110 S C 0.256 174.869 174.600 0.022 0.000 1.329 110 S CA -1.113 57.074 58.200 -0.021 0.000 1.036 110 S CB 1.486 64.721 63.200 0.058 0.000 0.919 110 S HN 0.734 nan 8.310 nan 0.000 0.515 111 A N 1.964 124.806 122.820 0.036 0.000 2.565 111 A HA 0.323 4.648 4.320 0.009 0.000 0.237 111 A C 1.068 178.688 177.584 0.060 0.000 1.053 111 A CA 0.012 52.081 52.037 0.054 0.000 0.755 111 A CB -0.601 18.435 19.000 0.059 0.000 0.980 111 A HN 1.030 nan 8.150 nan 0.000 0.506 112 E N 0.079 120.315 120.200 0.059 0.000 3.927 112 E HA -0.140 4.215 4.350 0.009 0.000 0.330 112 E C 0.035 176.666 176.600 0.051 0.000 0.751 112 E CA 1.148 57.580 56.400 0.053 0.000 1.254 112 E CB -2.289 27.441 29.700 0.050 0.000 1.643 112 E HN 0.683 nan 8.360 nan 0.000 0.430 113 S N 0.697 116.428 115.700 0.052 0.000 2.562 113 S HA 0.282 4.757 4.470 0.009 0.000 0.281 113 S C 0.970 175.606 174.600 0.060 0.000 1.333 113 S CA -0.134 58.098 58.200 0.054 0.000 1.052 113 S CB 0.757 63.984 63.200 0.045 0.000 0.884 113 S HN 0.142 nan 8.310 nan 0.000 0.506 114 I N 2.593 123.202 120.570 0.064 0.000 2.395 114 I HA 0.283 4.458 4.170 0.009 0.000 0.289 114 I C -0.193 175.982 176.117 0.098 0.000 1.023 114 I CA -0.306 61.035 61.300 0.070 0.000 1.350 114 I CB 0.575 38.609 38.000 0.056 0.000 1.409 114 I HN 0.523 nan 8.210 nan 0.000 0.507 115 C N 3.774 123.137 119.300 0.105 0.000 2.889 115 C HA 0.407 4.872 4.460 0.009 0.000 0.307 115 C C -0.711 174.369 174.990 0.150 0.000 1.251 115 C CA -0.746 58.352 59.018 0.134 0.000 1.593 115 C CB 1.982 29.804 27.740 0.135 0.000 2.104 115 C HN 0.602 nan 8.230 nan 0.000 0.476 116 D N 1.690 122.194 120.400 0.173 0.000 2.392 116 D HA 0.553 5.198 4.640 0.009 0.000 0.228 116 D C -0.608 175.790 176.300 0.164 0.000 1.074 116 D CA 0.171 54.292 54.000 0.201 0.000 0.838 116 D CB 0.740 41.690 40.800 0.250 0.000 1.067 116 D HN 0.336 nan 8.370 nan 0.000 0.511 117 I N 1.976 122.636 120.570 0.150 0.000 2.355 117 I HA 0.207 4.382 4.170 0.009 0.000 0.288 117 I C 0.241 176.420 176.117 0.104 0.000 0.999 117 I CA -0.392 60.989 61.300 0.135 0.000 1.163 117 I CB 1.570 39.646 38.000 0.128 0.000 1.316 117 I HN 0.044 nan 8.210 nan 0.000 0.454 118 T N 4.569 119.182 114.554 0.098 0.000 2.837 118 T HA 0.747 5.102 4.350 0.009 0.000 0.285 118 T C 0.210 174.951 174.700 0.069 0.000 0.984 118 T CA -0.561 61.575 62.100 0.061 0.000 1.049 118 T CB 1.722 70.617 68.868 0.044 0.000 0.947 118 T HN 0.895 nan 8.240 nan 0.000 0.472 119 G N 1.347 110.175 108.800 0.045 0.000 2.506 119 G HA2 0.543 4.508 3.960 0.009 0.000 0.292 119 G HA3 0.543 4.508 3.960 0.009 0.000 0.292 119 G C -1.788 173.131 174.900 0.031 0.000 1.425 119 G CA -0.893 44.235 45.100 0.046 0.000 0.788 119 G HN 0.644 nan 8.290 nan 0.000 0.490 120 I N 0.607 121.203 120.570 0.044 0.000 2.342 120 I HA 0.320 4.495 4.170 0.009 0.000 0.291 120 I C 0.469 176.592 176.117 0.009 0.000 1.010 120 I CA -0.700 60.620 61.300 0.034 0.000 1.308 120 I CB 1.787 39.819 38.000 0.054 0.000 1.400 120 I HN 0.143 nan 8.210 nan 0.000 0.488 121 V N 7.544 127.451 119.914 -0.012 0.000 2.421 121 V HA 0.137 4.262 4.120 0.009 0.000 0.271 121 V C 0.466 176.530 176.094 -0.049 0.000 1.031 121 V CA -0.188 62.087 62.300 -0.042 0.000 1.032 121 V CB -0.461 31.345 31.823 -0.029 0.000 1.009 121 V HN 0.604 nan 8.190 nan 0.000 0.477 122 K N 3.470 123.799 120.400 -0.119 0.000 2.259 122 K HA 0.767 5.092 4.320 0.009 0.000 0.249 122 K C 0.054 176.604 176.600 -0.083 0.000 0.942 122 K CA -0.583 55.654 56.287 -0.083 0.000 0.816 122 K CB 2.499 34.964 32.500 -0.058 0.000 1.155 122 K HN 0.678 nan 8.250 nan 0.000 0.428 123 A N 1.422 124.228 122.820 -0.023 0.000 2.346 123 A HA 0.401 4.726 4.320 0.009 0.000 0.252 123 A C -0.342 177.242 177.584 0.000 0.000 1.089 123 A CA -0.324 51.708 52.037 -0.010 0.000 0.797 123 A CB 0.415 19.418 19.000 0.005 0.000 1.047 123 A HN 0.382 nan 8.150 nan 0.000 0.494 124 V N 1.495 121.414 119.914 0.008 0.000 2.482 124 V HA 0.218 4.343 4.120 0.009 0.000 0.295 124 V C 0.571 176.679 176.094 0.022 0.000 1.026 124 V CA -0.381 61.933 62.300 0.023 0.000 0.856 124 V CB 0.996 32.834 31.823 0.025 0.000 1.001 124 V HN 1.094 nan 8.190 nan 0.000 0.424 125 E N 2.160 122.376 120.200 0.026 0.000 2.204 125 E HA -0.095 4.260 4.350 0.009 0.000 0.195 125 E C 0.119 176.730 176.600 0.018 0.000 0.990 125 E CA 0.882 57.294 56.400 0.021 0.000 0.821 125 E CB 0.247 29.960 29.700 0.022 0.000 0.750 125 E HN 0.587 nan 8.360 nan 0.000 0.477 126 K N 2.005 122.418 120.400 0.020 0.000 2.240 126 K HA 0.238 4.563 4.320 0.009 0.000 0.271 126 K C -2.430 174.179 176.600 0.015 0.000 1.018 126 K CA -1.960 54.336 56.287 0.015 0.000 0.874 126 K CB 1.341 33.849 32.500 0.014 0.000 1.098 126 K HN -0.083 nan 8.250 nan 0.000 0.458 127 P HA 0.126 nan 4.420 nan 0.000 0.274 127 P C -0.550 176.759 177.300 0.015 0.000 1.237 127 P CA -0.238 62.871 63.100 0.015 0.000 0.793 127 P CB 0.703 32.411 31.700 0.014 0.000 0.977 128 I N 1.837 122.423 120.570 0.028 0.000 2.316 128 I HA 0.072 4.247 4.170 0.009 0.000 0.286 128 I C 1.426 177.569 176.117 0.044 0.000 1.107 128 I CA -0.299 61.022 61.300 0.034 0.000 1.219 128 I CB 0.385 38.424 38.000 0.064 0.000 1.455 128 I HN 0.285 nan 8.210 nan 0.000 0.498 129 E N 1.655 121.866 120.200 0.019 0.000 2.160 129 E HA -0.211 4.144 4.350 0.009 0.000 0.195 129 E C 1.740 178.361 176.600 0.035 0.000 0.991 129 E CA 1.042 57.454 56.400 0.020 0.000 0.810 129 E CB -0.326 29.374 29.700 0.001 0.000 0.742 129 E HN 0.246 nan 8.360 nan 0.000 0.466 130 K N -0.242 120.177 120.400 0.031 0.000 2.296 130 K HA 0.347 4.672 4.320 0.009 0.000 0.200 130 K C 0.844 177.575 176.600 0.219 0.000 1.048 130 K CA 0.627 56.938 56.287 0.039 0.000 0.966 130 K CB -0.111 32.300 32.500 -0.149 0.000 0.754 130 K HN 0.455 nan 8.250 nan 0.000 0.466 131 A N 0.494 123.471 122.820 0.262 0.000 2.279 131 A HA 0.402 4.728 4.320 0.009 0.000 0.303 131 A C 1.651 179.328 177.584 0.156 0.000 1.108 131 A CA 0.148 52.355 52.037 0.283 0.000 0.830 131 A CB 0.710 19.855 19.000 0.241 0.000 1.106 131 A HN 0.392 nan 8.150 nan 0.000 0.493 132 T N -1.116 113.518 114.554 0.132 0.000 2.857 132 T HA -0.046 4.309 4.350 0.009 0.000 0.266 132 T C 0.406 175.168 174.700 0.103 0.000 1.048 132 T CA 0.938 63.118 62.100 0.133 0.000 1.139 132 T CB -0.172 68.823 68.868 0.212 0.000 0.874 132 T HN 0.514 nan 8.240 nan 0.000 0.455 133 Q N 1.866 121.713 119.800 0.078 0.000 2.472 133 Q HA 0.334 4.679 4.340 0.009 0.000 0.227 133 Q C 0.675 176.703 176.000 0.047 0.000 1.156 133 Q CA 0.109 55.935 55.803 0.039 0.000 0.924 133 Q CB 1.028 29.772 28.738 0.009 0.000 1.354 133 Q HN 0.676 nan 8.270 nan 0.000 0.525 134 Q N 0.477 120.304 119.800 0.044 0.000 2.376 134 Q HA 0.004 4.349 4.340 0.009 0.000 0.206 134 Q C 0.023 176.041 176.000 0.031 0.000 0.921 134 Q CA 0.586 56.416 55.803 0.045 0.000 0.911 134 Q CB 0.762 29.525 28.738 0.041 0.000 1.032 134 Q HN 0.486 nan 8.270 nan 0.000 0.510 135 D N 0.041 120.453 120.400 0.019 0.000 2.388 135 D HA 0.160 4.805 4.640 0.009 0.000 0.221 135 D C -0.571 175.731 176.300 0.004 0.000 1.133 135 D CA 0.270 54.277 54.000 0.012 0.000 0.831 135 D CB 1.277 42.082 40.800 0.008 0.000 0.962 135 D HN -0.099 nan 8.370 nan 0.000 0.502 136 V N 0.723 120.638 119.914 0.002 0.000 3.023 136 V HA 0.198 4.323 4.120 0.009 0.000 0.294 136 V C -1.200 174.881 176.094 -0.020 0.000 1.324 136 V CA -0.916 61.374 62.300 -0.017 0.000 0.979 136 V CB 3.296 35.106 31.823 -0.021 0.000 1.093 136 V HN 0.152 nan 8.190 nan 0.000 0.434 137 E N 4.551 124.713 120.200 -0.063 0.000 2.408 137 E HA 0.647 5.003 4.350 0.009 0.000 0.275 137 E C -1.583 174.922 176.600 -0.159 0.000 0.935 137 E CA -0.953 55.406 56.400 -0.070 0.000 0.775 137 E CB 2.512 32.197 29.700 -0.024 0.000 1.277 137 E HN 0.555 nan 8.360 nan 0.000 0.455 138 I N 2.471 122.986 120.570 -0.091 0.000 2.325 138 I HA 0.192 4.367 4.170 0.009 0.000 0.291 138 I C -0.354 175.723 176.117 -0.066 0.000 1.019 138 I CA -0.575 60.680 61.300 -0.076 0.000 1.302 138 I CB 0.542 38.545 38.000 0.005 0.000 1.401 138 I HN 0.517 nan 8.210 nan 0.000 0.485 139 H N 4.939 124.015 119.070 0.010 0.000 2.705 139 H HA 0.275 4.836 4.556 0.009 0.000 0.291 139 H C -0.277 175.034 175.328 -0.028 0.000 1.085 139 H CA -0.751 55.285 56.048 -0.020 0.000 1.357 139 H CB 1.115 30.859 29.762 -0.030 0.000 1.419 139 H HN 0.318 nan 8.280 nan 0.000 0.462 140 V N 3.348 123.316 119.914 0.089 0.000 2.715 140 V HA -0.033 4.093 4.120 0.009 0.000 0.299 140 V C 1.308 177.385 176.094 -0.029 0.000 1.054 140 V CA 0.655 62.987 62.300 0.055 0.000 1.077 140 V CB 1.351 33.233 31.823 0.100 0.000 0.972 140 V HN 0.997 nan 8.190 nan 0.000 0.484 141 T N -0.963 113.604 114.554 0.022 0.000 2.975 141 T HA 0.291 4.646 4.350 0.009 0.000 0.261 141 T C 0.462 175.247 174.700 0.141 0.000 0.984 141 T CA 0.199 62.295 62.100 -0.007 0.000 0.911 141 T CB 0.484 69.359 68.868 0.011 0.000 1.127 141 T HN 0.529 nan 8.240 nan 0.000 0.514 142 S N -0.297 115.564 115.700 0.267 0.000 2.543 142 S HA 0.713 5.188 4.470 0.009 0.000 0.274 142 S C -2.113 172.665 174.600 0.297 0.000 1.149 142 S CA -0.812 57.601 58.200 0.354 0.000 0.866 142 S CB 1.811 65.113 63.200 0.170 0.000 1.111 142 S HN 0.493 nan 8.310 nan 0.000 0.457 143 I N 2.097 122.786 120.570 0.198 0.000 2.802 143 I HA 0.844 5.019 4.170 0.009 0.000 0.298 143 I C -1.444 174.703 176.117 0.050 0.000 1.176 143 I CA -0.518 60.866 61.300 0.141 0.000 1.025 143 I CB 1.908 40.029 38.000 0.202 0.000 1.243 143 I HN 0.785 nan 8.210 nan 0.000 0.424 144 A N 6.418 129.301 122.820 0.105 0.000 2.446 144 A HA 0.615 4.940 4.320 0.009 0.000 0.282 144 A C -1.453 176.223 177.584 0.153 0.000 1.102 144 A CA -0.435 51.651 52.037 0.082 0.000 0.737 144 A CB 1.249 20.269 19.000 0.033 0.000 1.212 144 A HN 0.385 nan 8.150 nan 0.000 0.434 145 V N 3.876 123.910 119.914 0.201 0.000 2.470 145 V HA 0.083 4.208 4.120 0.009 0.000 0.276 145 V C 1.262 177.457 176.094 0.170 0.000 1.040 145 V CA 0.165 62.577 62.300 0.187 0.000 1.008 145 V CB 1.068 33.002 31.823 0.185 0.000 0.990 145 V HN 0.741 nan 8.190 nan 0.000 0.477 146 V N 3.634 123.657 119.914 0.181 0.000 2.599 146 V HA 0.070 4.195 4.120 0.009 0.000 0.245 146 V C 1.004 177.210 176.094 0.187 0.000 1.046 146 V CA 1.423 63.868 62.300 0.241 0.000 1.065 146 V CB 0.764 32.738 31.823 0.252 0.000 0.703 146 V HN 0.809 nan 8.190 nan 0.000 0.464 147 S N 0.073 115.850 115.700 0.128 0.000 2.750 147 S HA 0.492 4.968 4.470 0.009 0.000 0.276 147 S C -1.294 173.353 174.600 0.078 0.000 1.165 147 S CA -0.531 57.725 58.200 0.093 0.000 1.047 147 S CB 1.189 64.427 63.200 0.064 0.000 1.056 147 S HN 0.155 nan 8.310 nan 0.000 0.481 148 L N 5.413 126.680 121.223 0.073 0.000 2.290 148 L HA 0.781 5.126 4.340 0.009 0.000 0.284 148 L C 0.420 177.325 176.870 0.059 0.000 1.078 148 L CA 0.184 55.060 54.840 0.059 0.000 0.815 148 L CB 0.803 42.894 42.059 0.053 0.000 1.162 148 L HN 0.796 nan 8.230 nan 0.000 0.435 149 A N 4.766 127.624 122.820 0.063 0.000 2.371 149 A HA 0.406 4.731 4.320 0.009 0.000 0.257 149 A C 0.207 177.850 177.584 0.098 0.000 1.089 149 A CA -0.474 51.605 52.037 0.071 0.000 0.794 149 A CB 0.095 19.138 19.000 0.071 0.000 1.029 149 A HN 0.809 nan 8.150 nan 0.000 0.488 150 E N -0.606 119.638 120.200 0.073 0.000 2.369 150 E HA 0.446 4.801 4.350 0.009 0.000 0.255 150 E C -1.094 175.585 176.600 0.132 0.000 1.172 150 E CA 0.210 56.641 56.400 0.051 0.000 0.932 150 E CB 0.716 30.403 29.700 -0.021 0.000 1.040 150 E HN 0.661 nan 8.360 nan 0.000 0.454 151 Y N -2.057 118.250 120.300 0.011 0.000 2.581 151 Y HA 0.526 5.082 4.550 0.008 0.000 0.337 151 Y C -3.018 172.891 175.900 0.014 0.000 1.108 151 Y CA -2.669 55.439 58.100 0.013 0.000 1.033 151 Y CB 0.783 39.250 38.460 0.011 0.000 1.318 151 Y HN 0.269 nan 8.280 nan 0.000 0.459 152 P HA 0.370 nan 4.420 nan 0.000 0.284 152 P C -0.757 176.612 177.300 0.114 0.000 1.258 152 P CA -0.477 62.748 63.100 0.209 0.000 0.824 152 P CB 1.945 33.745 31.700 0.167 0.000 1.038 153 L N 3.212 124.499 121.223 0.108 0.000 2.461 153 L HA 0.093 4.438 4.340 0.009 0.000 0.272 153 L C -0.517 176.390 176.870 0.062 0.000 1.197 153 L CA -1.267 53.618 54.840 0.075 0.000 0.836 153 L CB -0.099 42.002 42.059 0.069 0.000 1.105 153 L HN 0.365 nan 8.230 nan 0.000 0.477 154 P HA -0.086 nan 4.420 nan 0.000 0.220 154 P C -0.229 177.101 177.300 0.051 0.000 1.148 154 P CA 1.425 64.553 63.100 0.047 0.000 0.803 154 P CB 0.306 32.030 31.700 0.040 0.000 0.782 155 M N -1.276 118.354 119.600 0.051 0.000 2.421 155 M HA 0.306 4.792 4.480 0.009 0.000 0.287 155 M C -0.713 175.614 176.300 0.046 0.000 1.183 155 M CA -0.812 54.519 55.300 0.052 0.000 0.916 155 M CB 2.451 35.080 32.600 0.047 0.000 1.701 155 M HN -0.378 nan 8.290 nan 0.000 0.470 156 Q N 2.234 122.062 119.800 0.047 0.000 2.314 156 Q HA 0.352 4.697 4.340 0.009 0.000 0.258 156 Q C 0.870 176.861 176.000 -0.015 0.000 0.954 156 Q CA 0.133 55.951 55.803 0.026 0.000 0.890 156 Q CB 1.403 30.164 28.738 0.039 0.000 1.210 156 Q HN 0.818 nan 8.270 nan 0.000 0.410 157 I N 1.066 121.620 120.570 -0.027 0.000 2.252 157 I HA -0.267 3.908 4.170 0.009 0.000 0.245 157 I C 2.090 178.108 176.117 -0.166 0.000 1.102 157 I CA 1.007 62.272 61.300 -0.058 0.000 1.385 157 I CB -0.106 37.884 38.000 -0.017 0.000 1.064 157 I HN 0.779 nan 8.210 nan 0.000 0.414 158 E N 1.738 121.810 120.200 -0.213 0.000 2.048 158 E HA -0.304 4.051 4.350 0.009 0.000 0.202 158 E C 1.201 177.282 176.600 -0.865 0.000 1.021 158 E CA 2.418 58.535 56.400 -0.472 0.000 0.825 158 E CB -0.057 29.430 29.700 -0.354 0.000 0.756 158 E HN 0.677 nan 8.360 nan 0.000 0.454 159 D N -0.489 119.606 120.400 -0.509 0.000 2.349 159 D HA -0.082 4.564 4.640 0.009 0.000 0.224 159 D C 1.497 177.737 176.300 -0.100 0.000 1.029 159 D CA 0.077 53.880 54.000 -0.328 0.000 0.879 159 D CB 0.165 41.096 40.800 0.219 0.000 0.906 159 D HN 0.142 nan 8.370 nan 0.000 0.528 160 L N 0.193 121.322 121.223 -0.158 0.000 2.375 160 L HA 0.136 4.481 4.340 0.009 0.000 0.215 160 L C 1.627 178.432 176.870 -0.109 0.000 1.108 160 L CA 1.250 56.054 54.840 -0.060 0.000 0.830 160 L CB -0.358 41.678 42.059 -0.038 0.000 0.959 160 L HN 0.046 nan 8.230 nan 0.000 0.457 161 T N -1.224 113.165 114.554 -0.276 0.000 3.040 161 T HA 0.155 4.511 4.350 0.009 0.000 0.250 161 T C 0.318 174.861 174.700 -0.262 0.000 1.058 161 T CA -0.365 61.574 62.100 -0.269 0.000 0.988 161 T CB -0.164 68.535 68.868 -0.281 0.000 0.993 161 T HN -0.159 nan 8.240 nan 0.000 0.519 162 F N 3.789 123.629 119.950 -0.184 0.000 2.563 162 F HA 0.264 4.796 4.527 0.008 0.000 0.363 162 F C -1.747 173.924 175.800 -0.215 0.000 1.123 162 F CA -2.746 55.100 58.000 -0.255 0.000 1.307 162 F CB 0.034 38.795 39.000 -0.399 0.000 1.115 162 F HN -0.041 nan 8.300 nan 0.000 0.592 163 P HA 0.133 nan 4.420 nan 0.000 0.278 163 P C 0.260 177.557 177.300 -0.004 0.000 1.238 163 P CA -0.222 62.846 63.100 -0.052 0.000 0.794 163 P CB 1.240 32.904 31.700 -0.060 0.000 0.955 164 S N 1.960 117.709 115.700 0.081 0.000 2.399 164 S HA -0.237 4.239 4.470 0.009 0.000 0.235 164 S C 2.000 176.649 174.600 0.083 0.000 1.063 164 S CA 2.357 60.648 58.200 0.152 0.000 1.070 164 S CB -1.114 62.183 63.200 0.162 0.000 0.904 164 S HN 0.795 nan 8.310 nan 0.000 0.456 165 S N 1.418 117.130 115.700 0.019 0.000 2.402 165 S HA -0.118 4.357 4.470 0.009 0.000 0.233 165 S C 1.809 176.365 174.600 -0.073 0.000 1.030 165 S CA 1.334 59.528 58.200 -0.010 0.000 1.003 165 S CB -0.855 62.332 63.200 -0.021 0.000 0.813 165 S HN 0.311 nan 8.310 nan 0.000 0.477 166 V N 0.795 120.587 119.914 -0.203 0.000 2.332 166 V HA -0.145 3.981 4.120 0.009 0.000 0.248 166 V C 2.245 178.120 176.094 -0.364 0.000 1.055 166 V CA 2.027 64.090 62.300 -0.395 0.000 1.038 166 V CB -1.043 30.319 31.823 -0.769 0.000 0.651 166 V HN 0.516 nan 8.190 nan 0.000 0.450 167 F N 0.810 120.736 119.950 -0.040 0.000 2.367 167 F HA 0.064 4.596 4.527 0.008 0.000 0.298 167 F C 2.373 178.167 175.800 -0.010 0.000 1.094 167 F CA 1.061 59.053 58.000 -0.013 0.000 1.409 167 F CB -1.169 37.842 39.000 0.019 0.000 1.064 167 F HN 0.163 nan 8.300 nan 0.000 0.528 168 K N 1.029 121.515 120.400 0.143 0.000 1.984 168 K HA -0.099 4.226 4.320 0.009 0.000 0.209 168 K C 2.240 178.865 176.600 0.041 0.000 1.046 168 K CA 2.002 58.337 56.287 0.081 0.000 0.934 168 K CB -1.617 30.917 32.500 0.057 0.000 0.717 168 K HN 0.281 nan 8.250 nan 0.000 0.438 169 K N 0.349 120.754 120.400 0.007 0.000 2.280 169 K HA -0.059 4.266 4.320 0.009 0.000 0.202 169 K C 2.626 179.217 176.600 -0.015 0.000 1.047 169 K CA 2.098 58.376 56.287 -0.015 0.000 0.942 169 K CB -1.468 31.006 32.500 -0.042 0.000 0.739 169 K HN 0.831 nan 8.250 nan 0.000 0.457 170 Q N 1.231 121.031 119.800 0.000 0.000 1.994 170 Q HA -0.130 4.216 4.340 0.009 0.000 0.198 170 Q C 2.094 178.106 176.000 0.020 0.000 0.976 170 Q CA 1.941 57.749 55.803 0.007 0.000 0.828 170 Q CB -0.647 28.127 28.738 0.060 0.000 0.894 170 Q HN 1.003 nan 8.270 nan 0.000 0.432 171 E N 0.609 120.839 120.200 0.049 0.000 2.268 171 E HA -0.192 4.163 4.350 0.009 0.000 0.195 171 E C 1.822 178.430 176.600 0.015 0.000 0.995 171 E CA 1.340 57.758 56.400 0.031 0.000 0.836 171 E CB -0.119 29.605 29.700 0.040 0.000 0.763 171 E HN 0.849 nan 8.360 nan 0.000 0.491 172 E N 0.856 121.065 120.200 0.014 0.000 2.230 172 E HA -0.160 4.196 4.350 0.009 0.000 0.192 172 E C 1.092 177.690 176.600 -0.003 0.000 0.987 172 E CA 0.864 57.267 56.400 0.005 0.000 0.841 172 E CB -0.095 29.609 29.700 0.006 0.000 0.783 172 E HN 0.092 nan 8.360 nan 0.000 0.481 173 D N 1.230 121.625 120.400 -0.008 0.000 2.263 173 D HA -0.053 4.592 4.640 0.009 0.000 0.208 173 D C 0.915 177.206 176.300 -0.015 0.000 0.971 173 D CA 0.759 54.749 54.000 -0.015 0.000 0.867 173 D CB -0.043 40.743 40.800 -0.024 0.000 0.929 173 D HN 0.322 nan 8.370 nan 0.000 0.492 174 I N 0.689 121.253 120.570 -0.011 0.000 2.967 174 I HA 0.079 4.254 4.170 0.009 0.000 0.284 174 I C 1.461 177.573 176.117 -0.008 0.000 1.145 174 I CA -0.272 61.021 61.300 -0.011 0.000 1.704 174 I CB 0.049 38.043 38.000 -0.010 0.000 1.385 174 I HN -0.103 nan 8.210 nan 0.000 0.673 175 A N 1.374 124.189 122.820 -0.008 0.000 2.021 175 A HA 0.077 4.402 4.320 0.009 0.000 0.216 175 A C 1.941 179.520 177.584 -0.008 0.000 1.163 175 A CA 0.737 52.770 52.037 -0.007 0.000 0.676 175 A CB -0.268 18.728 19.000 -0.006 0.000 0.818 175 A HN 0.434 nan 8.150 nan 0.000 0.453 210 A N 1.193 124.004 122.820 -0.015 0.000 2.409 210 A HA 0.655 4.980 4.320 0.009 0.000 0.262 210 A C 0.164 177.735 177.584 -0.023 0.000 1.113 210 A CA 0.417 52.443 52.037 -0.019 0.000 0.790 210 A CB -0.162 18.827 19.000 -0.019 0.000 1.046 210 A HN 1.176 nan 8.150 nan 0.000 0.496 211 S N 0.336 116.019 115.700 -0.028 0.000 2.568 211 S HA 0.684 5.159 4.470 0.009 0.000 0.293 211 S C -0.161 174.410 174.600 -0.048 0.000 1.089 211 S CA -0.089 58.091 58.200 -0.033 0.000 0.945 211 S CB 1.926 65.109 63.200 -0.029 0.000 1.077 211 S HN 1.314 nan 8.310 nan 0.000 0.485 212 A N 1.614 124.400 122.820 -0.057 0.000 2.621 212 A HA 0.570 4.895 4.320 0.009 0.000 0.329 212 A C 1.043 178.564 177.584 -0.106 0.000 1.458 212 A CA -0.273 51.712 52.037 -0.086 0.000 1.052 212 A CB -0.524 18.426 19.000 -0.084 0.000 1.142 212 A HN 0.958 nan 8.150 nan 0.000 0.523 213 Q N 1.379 121.107 119.800 -0.120 0.000 2.369 213 Q HA 0.270 4.615 4.340 0.009 0.000 0.206 213 Q C 1.572 177.467 176.000 -0.175 0.000 0.963 213 Q CA 2.550 58.285 55.803 -0.113 0.000 0.894 213 Q CB -1.351 27.333 28.738 -0.089 0.000 0.965 213 Q HN 2.391 nan 8.270 nan 0.000 0.475 214 K N -2.077 118.105 120.400 -0.363 0.000 1.941 214 K HA -0.236 4.090 4.320 0.009 0.000 0.187 214 K C 0.996 177.109 176.600 -0.811 0.000 1.490 214 K CA 2.221 58.071 56.287 -0.729 0.000 0.446 214 K CB -2.060 30.334 32.500 -0.177 0.000 0.688 214 K HN 1.134 nan 8.250 nan 0.000 0.803 215 Y N -3.038 117.416 120.300 0.256 0.000 2.807 215 Y HA 0.599 5.154 4.550 0.009 0.000 0.116 215 Y C 1.444 177.502 175.900 0.265 0.000 0.916 215 Y CA 0.533 58.814 58.100 0.302 0.000 1.871 215 Y CB 0.076 38.781 38.460 0.408 0.000 1.213 215 Y HN 1.633 nan 8.280 nan 0.000 0.235 216 V N 0.433 120.706 119.914 0.597 0.000 3.349 216 V HA 0.107 4.232 4.120 0.009 0.000 0.482 216 V C -1.316 174.892 176.094 0.190 0.000 0.682 216 V CA -0.282 62.033 62.300 0.025 0.000 2.026 216 V CB 0.326 32.057 31.823 -0.152 0.000 2.475 216 V HN 0.644 nan 8.190 nan 0.000 0.501 217 K N 2.882 123.328 120.400 0.077 0.000 2.543 217 K HA 0.754 5.079 4.320 0.009 0.000 0.255 217 K C -0.684 175.947 176.600 0.052 0.000 0.934 217 K CA 0.122 56.470 56.287 0.103 0.000 0.810 217 K CB 1.943 34.533 32.500 0.150 0.000 1.315 217 K HN 1.837 nan 8.250 nan 0.000 0.433 218 V N 3.231 123.175 119.914 0.051 0.000 3.178 218 V HA 0.112 4.237 4.120 0.009 0.000 0.306 218 V C 1.232 177.349 176.094 0.038 0.000 1.107 218 V CA 0.391 62.712 62.300 0.036 0.000 1.195 218 V CB 0.653 32.499 31.823 0.038 0.000 0.993 218 V HN 1.119 nan 8.190 nan 0.000 0.493 219 S N 2.432 118.150 115.700 0.030 0.000 2.563 219 S HA -0.063 4.412 4.470 0.009 0.000 0.269 219 S C 0.841 175.465 174.600 0.042 0.000 1.364 219 S CA -0.070 58.150 58.200 0.033 0.000 1.010 219 S CB -0.009 63.207 63.200 0.026 0.000 0.877 219 S HN 0.712 nan 8.310 nan 0.000 0.549 220 Q N -0.010 119.817 119.800 0.044 0.000 2.595 220 Q HA -0.214 4.131 4.340 0.009 0.000 0.219 220 Q C 0.533 176.561 176.000 0.046 0.000 0.984 220 Q CA 1.478 57.310 55.803 0.048 0.000 0.910 220 Q CB -0.274 28.491 28.738 0.044 0.000 0.956 220 Q HN 0.684 nan 8.270 nan 0.000 0.533 221 D N -1.592 118.833 120.400 0.042 0.000 2.324 221 D HA -0.020 4.626 4.640 0.009 0.000 0.212 221 D C 1.510 177.834 176.300 0.041 0.000 0.984 221 D CA 0.787 54.811 54.000 0.041 0.000 0.885 221 D CB 0.195 41.016 40.800 0.035 0.000 0.996 221 D HN 0.074 nan 8.370 nan 0.000 0.505 222 T N 0.509 115.087 114.554 0.041 0.000 2.833 222 T HA -0.109 4.246 4.350 0.009 0.000 0.269 222 T C 1.779 176.506 174.700 0.046 0.000 1.054 222 T CA 1.027 63.152 62.100 0.041 0.000 1.135 222 T CB 0.061 68.954 68.868 0.041 0.000 0.869 222 T HN 0.057 nan 8.240 nan 0.000 0.466 223 R N 0.539 121.069 120.500 0.050 0.000 2.127 223 R HA 0.323 4.668 4.340 0.009 0.000 0.217 223 R C 2.313 178.645 176.300 0.054 0.000 1.074 223 R CA 0.342 56.473 56.100 0.052 0.000 0.991 223 R CB -0.556 29.779 30.300 0.058 0.000 0.895 223 R HN 0.254 nan 8.270 nan 0.000 0.450 224 L N 0.726 121.982 121.223 0.055 0.000 2.109 224 L HA -0.110 4.235 4.340 0.009 0.000 0.207 224 L C 0.740 177.649 176.870 0.065 0.000 1.086 224 L CA 1.481 56.359 54.840 0.062 0.000 0.760 224 L CB -0.140 41.955 42.059 0.060 0.000 0.910 224 L HN 0.197 nan 8.230 nan 0.000 0.437 225 D N 0.181 120.613 120.400 0.053 0.000 2.312 225 D HA -0.067 4.578 4.640 0.009 0.000 0.211 225 D C 0.514 176.843 176.300 0.048 0.000 0.964 225 D CA 0.794 54.823 54.000 0.047 0.000 0.877 225 D CB 0.063 40.885 40.800 0.037 0.000 0.924 225 D HN 0.334 nan 8.370 nan 0.000 0.515 226 N N 0.496 119.227 118.700 0.052 0.000 2.644 226 N HA 0.059 4.804 4.740 0.009 0.000 0.313 226 N C 1.015 176.561 175.510 0.060 0.000 1.863 226 N CA -0.154 52.928 53.050 0.053 0.000 0.918 226 N CB 1.426 39.939 38.487 0.044 0.000 1.320 226 N HN -0.097 nan 8.380 nan 0.000 0.490 227 R N 1.881 122.429 120.500 0.080 0.000 2.091 227 R HA -0.076 4.269 4.340 0.009 0.000 0.238 227 R C 2.265 178.599 176.300 0.057 0.000 1.136 227 R CA 1.590 57.735 56.100 0.076 0.000 0.959 227 R CB -0.292 30.090 30.300 0.137 0.000 0.856 227 R HN 0.330 nan 8.270 nan 0.000 0.437 228 M N -0.478 119.183 119.600 0.101 0.000 2.279 228 M HA -0.101 4.384 4.480 0.009 0.000 0.264 228 M C 1.757 178.080 176.300 0.038 0.000 1.062 228 M CA 1.726 57.074 55.300 0.080 0.000 1.099 228 M CB -0.963 31.699 32.600 0.104 0.000 1.394 228 M HN 0.331 nan 8.290 nan 0.000 0.426 229 L N 0.586 121.833 121.223 0.039 0.000 2.072 229 L HA -0.169 4.176 4.340 0.009 0.000 0.205 229 L C 2.230 179.114 176.870 0.024 0.000 1.079 229 L CA 1.789 56.647 54.840 0.031 0.000 0.752 229 L CB -0.476 41.605 42.059 0.035 0.000 0.906 229 L HN 0.285 nan 8.230 nan 0.000 0.436 230 D N 0.027 120.442 120.400 0.026 0.000 2.117 230 D HA -0.198 4.447 4.640 0.009 0.000 0.197 230 D C 2.202 178.514 176.300 0.021 0.000 0.987 230 D CA 1.250 55.266 54.000 0.027 0.000 0.829 230 D CB -0.055 40.767 40.800 0.036 0.000 0.961 230 D HN 0.272 nan 8.370 nan 0.000 0.460 231 L N -0.156 121.064 121.223 -0.006 0.000 2.456 231 L HA 0.005 4.350 4.340 0.009 0.000 0.224 231 L C 2.328 179.198 176.870 0.000 0.000 1.148 231 L CA 0.479 55.306 54.840 -0.022 0.000 0.825 231 L CB -0.159 41.822 42.059 -0.131 0.000 0.937 231 L HN -0.013 nan 8.230 nan 0.000 0.450 232 R N -0.330 120.172 120.500 0.003 0.000 2.235 232 R HA -0.036 4.309 4.340 0.009 0.000 0.213 232 R C 1.029 177.330 176.300 0.003 0.000 1.059 232 R CA 0.687 56.789 56.100 0.004 0.000 0.997 232 R CB -0.549 29.755 30.300 0.008 0.000 0.884 232 R HN 0.393 nan 8.270 nan 0.000 0.462 233 T N -0.906 113.651 114.554 0.005 0.000 2.946 233 T HA 0.021 4.376 4.350 0.009 0.000 0.311 233 T C 1.753 176.446 174.700 -0.011 0.000 1.063 233 T CA -0.126 61.968 62.100 -0.011 0.000 1.139 233 T CB 1.283 70.142 68.868 -0.015 0.000 0.994 233 T HN 0.033 nan 8.240 nan 0.000 0.547 234 V N 0.900 120.795 119.914 -0.032 0.000 2.490 234 V HA -0.126 3.999 4.120 0.009 0.000 0.250 234 V C 2.350 178.423 176.094 -0.034 0.000 1.061 234 V CA 1.940 64.212 62.300 -0.047 0.000 1.064 234 V CB -1.997 29.783 31.823 -0.072 0.000 0.670 234 V HN 1.000 nan 8.190 nan 0.000 0.461 235 T N 1.293 115.830 114.554 -0.029 0.000 2.652 235 T HA -0.184 4.171 4.350 0.009 0.000 0.267 235 T C 1.917 176.638 174.700 0.034 0.000 1.039 235 T CA 2.161 64.258 62.100 -0.005 0.000 1.153 235 T CB -0.591 68.262 68.868 -0.025 0.000 0.863 235 T HN 0.538 nan 8.240 nan 0.000 0.428 236 N N 1.414 120.154 118.700 0.066 0.000 2.069 236 N HA -0.082 4.663 4.740 0.009 0.000 0.191 236 N C 2.038 177.658 175.510 0.182 0.000 1.031 236 N CA 1.338 54.473 53.050 0.142 0.000 0.852 236 N CB -0.582 38.003 38.487 0.164 0.000 1.018 236 N HN 0.563 nan 8.380 nan 0.000 0.423 237 I N -0.229 120.401 120.570 0.100 0.000 2.335 237 I HA -0.112 4.063 4.170 0.009 0.000 0.251 237 I C 1.979 178.131 176.117 0.058 0.000 1.129 237 I CA 1.390 62.740 61.300 0.084 0.000 1.402 237 I CB -0.617 37.399 38.000 0.026 0.000 1.069 237 I HN 0.013 nan 8.210 nan 0.000 0.424 238 A N 1.359 124.188 122.820 0.015 0.000 1.873 238 A HA -0.056 4.269 4.320 0.009 0.000 0.215 238 A C 2.387 179.930 177.584 -0.069 0.000 1.186 238 A CA 2.034 54.060 52.037 -0.018 0.000 0.616 238 A CB -1.128 17.864 19.000 -0.013 0.000 0.823 238 A HN 0.550 nan 8.150 nan 0.000 0.442 239 I N -1.615 118.891 120.570 -0.106 0.000 2.194 239 I HA -0.287 3.888 4.170 0.009 0.000 0.246 239 I C 2.021 177.890 176.117 -0.414 0.000 1.093 239 I CA 1.602 62.724 61.300 -0.296 0.000 1.355 239 I CB -0.311 37.418 38.000 -0.452 0.000 1.046 239 I HN 0.331 nan 8.210 nan 0.000 0.413 240 F N 0.313 120.202 119.950 -0.103 0.000 2.710 240 F HA 0.030 4.562 4.527 0.009 0.000 0.298 240 F C 2.434 178.145 175.800 -0.148 0.000 1.137 240 F CA 0.512 58.440 58.000 -0.120 0.000 1.444 240 F CB -0.360 38.573 39.000 -0.111 0.000 1.111 240 F HN -0.123 nan 8.300 nan 0.000 0.580 241 R N 0.035 120.504 120.500 -0.052 0.000 2.090 241 R HA -0.055 4.291 4.340 0.009 0.000 0.228 241 R C 2.076 178.096 176.300 -0.466 0.000 1.110 241 R CA 1.252 57.225 56.100 -0.212 0.000 0.973 241 R CB -0.395 29.788 30.300 -0.195 0.000 0.869 241 R HN 0.304 nan 8.270 nan 0.000 0.440 242 I N 0.610 120.941 120.570 -0.399 0.000 2.439 242 I HA -0.240 3.936 4.170 0.009 0.000 0.251 242 I C 2.742 178.668 176.117 -0.318 0.000 1.139 242 I CA 0.995 62.040 61.300 -0.425 0.000 1.438 242 I CB -0.149 37.689 38.000 -0.270 0.000 1.085 242 I HN 0.241 nan 8.210 nan 0.000 0.427 243 Q N 0.280 119.935 119.800 -0.242 0.000 2.050 243 Q HA -0.253 4.093 4.340 0.009 0.000 0.202 243 Q C 2.347 178.273 176.000 -0.124 0.000 0.980 243 Q CA 2.155 57.861 55.803 -0.161 0.000 0.840 243 Q CB -0.082 28.605 28.738 -0.084 0.000 0.898 243 Q HN 0.377 nan 8.270 nan 0.000 0.424 244 S N -0.468 115.165 115.700 -0.112 0.000 2.383 244 S HA -0.188 4.287 4.470 0.009 0.000 0.229 244 S C 1.875 176.404 174.600 -0.119 0.000 1.030 244 S CA 1.223 59.374 58.200 -0.081 0.000 1.002 244 S CB -0.330 62.833 63.200 -0.062 0.000 0.829 244 S HN 0.538 nan 8.310 nan 0.000 0.467 245 A N 0.414 123.073 122.820 -0.268 0.000 1.877 245 A HA -0.107 4.218 4.320 0.009 0.000 0.216 245 A C 2.542 180.055 177.584 -0.119 0.000 1.186 245 A CA 1.648 53.550 52.037 -0.224 0.000 0.620 245 A CB -1.494 17.222 19.000 -0.473 0.000 0.822 245 A HN 0.725 nan 8.150 nan 0.000 0.443 246 C N -1.681 117.519 119.300 -0.166 0.000 2.398 246 C HA -0.196 4.269 4.460 0.009 0.000 0.276 246 C C 2.945 177.911 174.990 -0.040 0.000 1.222 246 C CA 0.924 59.864 59.018 -0.129 0.000 1.746 246 C CB -1.756 25.893 27.740 -0.152 0.000 2.039 246 C HN 0.751 nan 8.230 nan 0.000 0.470 247 C N 0.892 120.172 119.300 -0.033 0.000 2.429 247 C HA 0.003 4.468 4.460 0.009 0.000 0.277 247 C C 2.942 177.996 174.990 0.107 0.000 1.262 247 C CA 1.587 60.617 59.018 0.020 0.000 1.733 247 C CB -1.672 26.078 27.740 0.016 0.000 2.010 247 C HN 0.741 nan 8.230 nan 0.000 0.483 248 G N -0.211 108.637 108.800 0.079 0.000 2.394 248 G HA2 -0.091 3.874 3.960 0.009 0.000 0.214 248 G HA3 -0.091 3.874 3.960 0.009 0.000 0.214 248 G C 1.562 176.533 174.900 0.118 0.000 1.176 248 G CA 0.688 45.851 45.100 0.104 0.000 0.786 248 G HN 0.533 nan 8.290 nan 0.000 0.533 249 L N -0.605 120.688 121.223 0.115 0.000 2.056 249 L HA 0.043 4.389 4.340 0.009 0.000 0.207 249 L C 2.533 179.496 176.870 0.156 0.000 1.078 249 L CA 0.973 55.920 54.840 0.179 0.000 0.749 249 L CB -0.509 41.592 42.059 0.070 0.000 0.901 249 L HN 0.241 nan 8.230 nan 0.000 0.433 250 F N 1.282 121.181 119.950 -0.084 0.000 2.091 250 F HA -0.352 4.180 4.527 0.008 0.000 0.299 250 F C 2.847 178.450 175.800 -0.328 0.000 1.103 250 F CA 2.489 60.361 58.000 -0.214 0.000 1.228 250 F CB -0.430 38.437 39.000 -0.221 0.000 0.984 250 F HN -0.061 nan 8.300 nan 0.000 0.477 251 R N 0.586 120.993 120.500 -0.155 0.000 2.062 251 R HA -0.111 4.234 4.340 0.009 0.000 0.229 251 R C 2.177 178.318 176.300 -0.266 0.000 1.128 251 R CA 1.618 57.522 56.100 -0.327 0.000 0.960 251 R CB -1.722 28.610 30.300 0.054 0.000 0.855 251 R HN 0.655 nan 8.270 nan 0.000 0.432 252 E N -0.953 119.199 120.200 -0.080 0.000 2.085 252 E HA -0.179 4.176 4.350 0.009 0.000 0.194 252 E C 1.856 178.342 176.600 -0.190 0.000 0.994 252 E CA 1.576 57.948 56.400 -0.046 0.000 0.801 252 E CB -0.258 29.504 29.700 0.104 0.000 0.743 252 E HN 0.613 nan 8.360 nan 0.000 0.453 253 F N 1.082 120.781 119.950 -0.419 0.000 2.098 253 F HA -0.066 4.466 4.527 0.009 0.000 0.294 253 F C 1.959 177.415 175.800 -0.572 0.000 1.107 253 F CA 1.222 58.832 58.000 -0.650 0.000 1.234 253 F CB -0.219 38.355 39.000 -0.710 0.000 1.002 253 F HN -0.025 nan 8.300 nan 0.000 0.472 254 L N -0.345 120.480 121.223 -0.663 0.000 2.131 254 L HA -0.208 4.137 4.340 0.009 0.000 0.210 254 L C 2.286 178.912 176.870 -0.405 0.000 1.092 254 L CA 1.663 55.987 54.840 -0.860 0.000 0.759 254 L CB -1.077 40.169 42.059 -1.355 0.000 0.903 254 L HN 0.186 nan 8.230 nan 0.000 0.435 255 T N -0.886 113.492 114.554 -0.294 0.000 2.821 255 T HA -0.143 4.212 4.350 0.009 0.000 0.267 255 T C 2.072 176.679 174.700 -0.156 0.000 1.046 255 T CA 1.516 63.570 62.100 -0.078 0.000 1.139 255 T CB -0.156 68.704 68.868 -0.014 0.000 0.871 255 T HN 0.536 nan 8.240 nan 0.000 0.454 256 S N 1.268 116.786 115.700 -0.303 0.000 2.474 256 S HA -0.070 4.405 4.470 0.009 0.000 0.235 256 S C 1.654 176.057 174.600 -0.328 0.000 0.997 256 S CA 0.558 58.568 58.200 -0.317 0.000 0.949 256 S CB -0.236 62.719 63.200 -0.409 0.000 0.766 256 S HN 0.312 nan 8.310 nan 0.000 0.517 257 Q N 0.801 120.386 119.800 -0.359 0.000 2.246 257 Q HA 0.261 4.606 4.340 0.009 0.000 0.202 257 Q C -0.166 175.829 176.000 -0.007 0.000 0.883 257 Q CA 0.028 55.718 55.803 -0.189 0.000 0.952 257 Q CB -0.017 28.623 28.738 -0.164 0.000 1.078 257 Q HN 0.467 nan 8.270 nan 0.000 0.493 258 K N 0.027 120.411 120.400 -0.027 0.000 3.117 258 K HA -0.168 4.157 4.320 0.009 0.000 0.269 258 K C -0.531 176.054 176.600 -0.026 0.000 1.098 258 K CA 0.419 56.682 56.287 -0.040 0.000 0.785 258 K CB -2.256 30.181 32.500 -0.105 0.000 1.242 258 K HN 0.148 nan 8.250 nan 0.000 0.491 259 F N -0.122 119.787 119.950 -0.068 0.000 2.382 259 F HA 0.258 4.790 4.527 0.008 0.000 0.331 259 F C 1.278 177.099 175.800 0.035 0.000 1.121 259 F CA -0.575 57.441 58.000 0.025 0.000 1.183 259 F CB 0.908 40.003 39.000 0.158 0.000 1.207 259 F HN -0.228 nan 8.300 nan 0.000 0.555 260 V N 1.998 121.969 119.914 0.094 0.000 2.459 260 V HA 0.234 4.359 4.120 0.009 0.000 0.295 260 V C -0.181 175.723 176.094 -0.317 0.000 1.029 260 V CA -1.100 61.149 62.300 -0.086 0.000 0.874 260 V CB 1.465 33.198 31.823 -0.151 0.000 0.985 260 V HN 0.687 nan 8.190 nan 0.000 0.438 261 E N 4.539 124.417 120.200 -0.536 0.000 2.313 261 E HA 0.552 4.908 4.350 0.009 0.000 0.276 261 E C -0.738 175.542 176.600 -0.533 0.000 1.031 261 E CA -0.390 55.410 56.400 -1.001 0.000 0.857 261 E CB 1.027 30.273 29.700 -0.758 0.000 1.040 261 E HN 0.707 nan 8.360 nan 0.000 0.408 262 I N 0.560 120.796 120.570 -0.556 0.000 3.002 262 I HA 0.503 4.678 4.170 0.009 0.000 0.310 262 I C -0.948 174.819 176.117 -0.584 0.000 1.087 262 I CA -0.999 60.086 61.300 -0.358 0.000 1.017 262 I CB 2.260 40.193 38.000 -0.111 0.000 1.226 262 I HN 0.423 nan 8.210 nan 0.000 0.443 263 H N 2.558 121.602 119.070 -0.044 0.000 2.906 263 H HA 0.380 4.941 4.556 0.009 0.000 0.324 263 H C -0.901 174.380 175.328 -0.079 0.000 0.973 263 H CA -0.536 55.485 56.048 -0.044 0.000 1.321 263 H CB 1.929 31.670 29.762 -0.036 0.000 1.535 263 H HN 0.825 nan 8.280 nan 0.000 0.518 264 T N 0.889 115.437 114.554 -0.011 0.000 2.925 264 T HA 0.408 4.763 4.350 0.009 0.000 0.285 264 T C -2.552 172.056 174.700 -0.154 0.000 1.021 264 T CA -2.198 59.808 62.100 -0.156 0.000 1.042 264 T CB 2.107 70.923 68.868 -0.086 0.000 1.037 264 T HN 0.225 nan 8.240 nan 0.000 0.481 265 P HA 0.247 nan 4.420 nan 0.000 0.268 265 P C 0.093 177.388 177.300 -0.008 0.000 1.205 265 P CA -0.476 62.523 63.100 -0.168 0.000 0.771 265 P CB 0.881 32.432 31.700 -0.248 0.000 0.858 266 K N 1.728 122.160 120.400 0.053 0.000 2.308 266 K HA 0.173 4.498 4.320 0.009 0.000 0.197 266 K C 0.937 177.592 176.600 0.093 0.000 1.049 266 K CA 0.448 56.813 56.287 0.131 0.000 0.991 266 K CB -0.056 32.561 32.500 0.195 0.000 0.836 266 K HN 0.445 nan 8.250 nan 0.000 0.500 267 L N 3.440 124.689 121.223 0.045 0.000 2.395 267 L HA 0.212 4.557 4.340 0.009 0.000 0.268 267 L C 0.426 177.338 176.870 0.070 0.000 1.223 267 L CA -0.114 54.741 54.840 0.025 0.000 1.093 267 L CB -0.457 41.597 42.059 -0.008 0.000 1.349 267 L HN -0.069 nan 8.230 nan 0.000 0.427 290 L N 1.542 122.825 121.223 0.100 0.000 2.416 290 L HA 0.771 5.116 4.340 0.009 0.000 0.262 290 L C 0.242 177.191 176.870 0.131 0.000 1.093 290 L CA -1.145 53.695 54.840 -0.000 0.000 0.801 290 L CB 1.060 42.941 42.059 -0.297 0.000 1.191 290 L HN 0.816 nan 8.230 nan 0.000 0.459 291 A N 1.417 124.365 122.820 0.212 0.000 2.437 291 A HA 0.109 4.435 4.320 0.009 0.000 0.303 291 A C 0.841 178.579 177.584 0.256 0.000 1.324 291 A CA -0.284 51.889 52.037 0.228 0.000 0.983 291 A CB 0.517 19.656 19.000 0.231 0.000 1.142 291 A HN 0.838 nan 8.150 nan 0.000 0.541 292 Q N 1.895 121.799 119.800 0.174 0.000 1.975 292 Q HA -0.096 4.249 4.340 0.009 0.000 0.205 292 Q C 0.051 176.110 176.000 0.098 0.000 0.990 292 Q CA 1.915 57.809 55.803 0.151 0.000 0.845 292 Q CB 0.018 28.820 28.738 0.107 0.000 0.913 292 Q HN 0.724 nan 8.270 nan 0.000 0.420 293 S N 1.869 117.618 115.700 0.082 0.000 2.519 293 S HA 0.345 4.820 4.470 0.009 0.000 0.309 293 S C -2.148 172.485 174.600 0.054 0.000 1.100 293 S CA -1.271 56.965 58.200 0.059 0.000 1.059 293 S CB 1.847 65.088 63.200 0.068 0.000 1.008 293 S HN 0.234 nan 8.310 nan 0.000 0.478 294 P HA -0.065 nan 4.420 nan 0.000 0.259 294 P C 0.832 178.173 177.300 0.067 0.000 1.307 294 P CA 0.352 63.508 63.100 0.093 0.000 0.768 294 P CB 0.193 31.937 31.700 0.073 0.000 1.199 295 Q N 0.331 120.131 119.800 0.000 0.000 2.046 295 Q HA -0.157 4.188 4.340 0.009 0.000 0.200 295 Q C 1.863 177.807 176.000 -0.094 0.000 0.975 295 Q CA 1.405 57.166 55.803 -0.070 0.000 0.836 295 Q CB -0.836 27.788 28.738 -0.191 0.000 0.896 295 Q HN 0.033 nan 8.270 nan 0.000 0.428 296 L N -0.223 120.890 121.223 -0.183 0.000 1.990 296 L HA -0.198 4.147 4.340 0.009 0.000 0.213 296 L C 2.255 179.060 176.870 -0.108 0.000 1.072 296 L CA 1.874 56.553 54.840 -0.268 0.000 0.755 296 L CB -1.095 40.638 42.059 -0.544 0.000 0.889 296 L HN 0.348 nan 8.230 nan 0.000 0.432 297 Y N -0.530 119.774 120.300 0.007 0.000 2.263 297 Y HA -0.182 4.373 4.550 0.009 0.000 0.292 297 Y C 2.496 178.374 175.900 -0.036 0.000 1.130 297 Y CA 0.954 59.050 58.100 -0.008 0.000 1.179 297 Y CB -0.534 37.916 38.460 -0.016 0.000 0.998 297 Y HN 0.111 nan 8.280 nan 0.000 0.532 298 K N 0.151 120.630 120.400 0.132 0.000 2.034 298 K HA -0.312 4.013 4.320 0.009 0.000 0.214 298 K C 2.076 178.699 176.600 0.038 0.000 1.051 298 K CA 2.244 58.573 56.287 0.071 0.000 0.931 298 K CB -0.242 32.309 32.500 0.084 0.000 0.715 298 K HN 0.437 nan 8.250 nan 0.000 0.446 299 Q N -0.295 119.549 119.800 0.074 0.000 2.124 299 Q HA -0.130 4.215 4.340 0.009 0.000 0.202 299 Q C 2.109 178.048 176.000 -0.101 0.000 0.977 299 Q CA 1.482 57.325 55.803 0.066 0.000 0.850 299 Q CB -0.044 28.880 28.738 0.310 0.000 0.901 299 Q HN 0.383 nan 8.270 nan 0.000 0.429 300 M N -0.311 119.245 119.600 -0.074 0.000 2.296 300 M HA -0.101 4.385 4.480 0.009 0.000 0.265 300 M C 2.207 178.382 176.300 -0.209 0.000 1.064 300 M CA 1.071 56.272 55.300 -0.164 0.000 1.109 300 M CB -0.102 32.466 32.600 -0.053 0.000 1.396 300 M HN 0.222 nan 8.290 nan 0.000 0.430 301 A N 0.588 123.275 122.820 -0.222 0.000 1.930 301 A HA -0.120 4.205 4.320 0.009 0.000 0.217 301 A C 1.952 179.326 177.584 -0.350 0.000 1.175 301 A CA 1.150 52.911 52.037 -0.461 0.000 0.627 301 A CB -0.584 18.170 19.000 -0.410 0.000 0.815 301 A HN 0.370 nan 8.150 nan 0.000 0.443 302 I N -0.410 120.045 120.570 -0.192 0.000 2.315 302 I HA -0.155 4.020 4.170 0.009 0.000 0.248 302 I C 1.963 178.054 176.117 -0.044 0.000 1.117 302 I CA 1.134 62.353 61.300 -0.135 0.000 1.404 302 I CB -0.994 36.889 38.000 -0.196 0.000 1.071 302 I HN 0.283 nan 8.210 nan 0.000 0.419 303 M N 0.164 119.694 119.600 -0.117 0.000 2.630 303 M HA 0.044 4.529 4.480 0.009 0.000 0.254 303 M C 1.727 178.036 176.300 0.013 0.000 1.092 303 M CA 0.583 55.859 55.300 -0.040 0.000 1.087 303 M CB -1.457 30.986 32.600 -0.262 0.000 1.453 303 M HN 0.196 nan 8.290 nan 0.000 0.509 304 G N -0.155 108.615 108.800 -0.051 0.000 3.448 304 G HA2 0.117 4.082 3.960 0.009 0.000 0.261 304 G HA3 0.117 4.082 3.960 0.009 0.000 0.261 304 G C -0.213 174.808 174.900 0.203 0.000 1.173 304 G CA -0.277 44.821 45.100 -0.003 0.000 0.835 304 G HN 0.423 nan 8.290 nan 0.000 0.534 305 D N -1.164 119.375 120.400 0.232 0.000 2.945 305 D HA -0.176 4.469 4.640 0.009 0.000 0.225 305 D C 0.844 177.243 176.300 0.165 0.000 1.158 305 D CA 0.524 54.651 54.000 0.211 0.000 0.805 305 D CB -1.519 39.437 40.800 0.261 0.000 1.098 305 D HN 0.349 nan 8.370 nan 0.000 0.426 306 F N -0.193 119.676 119.950 -0.136 0.000 2.558 306 F HA 0.110 4.642 4.527 0.008 0.000 0.298 306 F C 2.323 177.976 175.800 -0.245 0.000 1.119 306 F CA 1.396 59.301 58.000 -0.159 0.000 1.451 306 F CB -0.129 38.797 39.000 -0.122 0.000 1.091 306 F HN 0.115 nan 8.300 nan 0.000 0.563 307 R N -0.124 120.280 120.500 -0.159 0.000 1.656 307 R HA -0.298 4.047 4.340 0.009 0.000 0.093 307 R C -0.479 175.627 176.300 -0.323 0.000 0.929 307 R CA 2.114 58.007 56.100 -0.345 0.000 1.941 307 R CB -1.164 28.912 30.300 -0.372 0.000 0.482 307 R HN 0.272 nan 8.270 nan 0.000 0.706 308 K N 0.643 120.839 120.400 -0.341 0.000 2.615 308 K HA 0.451 4.776 4.320 0.009 0.000 0.249 308 K C -0.990 175.478 176.600 -0.219 0.000 0.977 308 K CA -0.144 55.800 56.287 -0.571 0.000 0.833 308 K CB 2.779 34.415 32.500 -1.439 0.000 1.208 308 K HN 0.155 nan 8.250 nan 0.000 0.443 309 V N -0.299 119.691 119.914 0.125 0.000 2.962 309 V HA 0.850 4.975 4.120 0.009 0.000 0.313 309 V C -1.046 175.315 176.094 0.446 0.000 1.099 309 V CA -0.968 61.476 62.300 0.239 0.000 0.971 309 V CB 1.302 33.201 31.823 0.126 0.000 1.028 309 V HN 0.694 nan 8.190 nan 0.000 0.430 310 F N -0.138 119.945 119.950 0.221 0.000 2.613 310 F HA 0.932 5.464 4.527 0.008 0.000 0.314 310 F C -0.757 175.114 175.800 0.118 0.000 1.075 310 F CA -0.842 57.270 58.000 0.187 0.000 0.945 310 F CB 2.047 41.123 39.000 0.126 0.000 1.310 310 F HN 0.843 nan 8.300 nan 0.000 0.467 311 E N 1.577 121.955 120.200 0.297 0.000 2.275 311 E HA 0.632 4.987 4.350 0.009 0.000 0.270 311 E C -2.163 174.587 176.600 0.249 0.000 0.882 311 E CA -0.968 55.496 56.400 0.106 0.000 0.758 311 E CB 2.541 32.251 29.700 0.016 0.000 1.195 311 E HN 0.695 nan 8.360 nan 0.000 0.419 312 V N 3.833 123.876 119.914 0.215 0.000 2.334 312 V HA 0.806 4.932 4.120 0.009 0.000 0.281 312 V C 0.337 176.481 176.094 0.085 0.000 1.016 312 V CA 0.086 62.472 62.300 0.143 0.000 0.832 312 V CB 0.897 32.840 31.823 0.200 0.000 0.999 312 V HN 0.757 nan 8.190 nan 0.000 0.439 313 G N 5.868 114.675 108.800 0.011 0.000 2.600 313 G HA2 0.697 4.662 3.960 0.009 0.000 0.293 313 G HA3 0.697 4.662 3.960 0.009 0.000 0.293 313 G C -3.448 171.360 174.900 -0.153 0.000 1.408 313 G CA -1.079 44.007 45.100 -0.023 0.000 0.782 313 G HN 0.406 nan 8.290 nan 0.000 0.482 314 P HA 0.508 nan 4.420 nan 0.000 0.278 314 P C -0.733 176.106 177.300 -0.769 0.000 1.238 314 P CA -0.402 62.387 63.100 -0.518 0.000 0.794 314 P CB 1.989 33.385 31.700 -0.507 0.000 0.955 315 V N 3.695 122.944 119.914 -1.107 0.000 2.588 315 V HA 0.400 4.525 4.120 0.009 0.000 0.304 315 V C -0.543 174.911 176.094 -1.066 0.000 1.042 315 V CA -0.374 61.305 62.300 -1.036 0.000 0.877 315 V CB 1.336 32.468 31.823 -1.152 0.000 0.996 315 V HN 0.314 nan 8.190 nan 0.000 0.425 316 F N 3.804 123.628 119.950 -0.211 0.000 2.375 316 F HA 0.542 5.074 4.527 0.009 0.000 0.361 316 F C 0.763 176.583 175.800 0.033 0.000 1.117 316 F CA -0.730 57.231 58.000 -0.064 0.000 1.037 316 F CB 1.289 40.275 39.000 -0.023 0.000 1.192 316 F HN 0.197 nan 8.300 nan 0.000 0.452 317 R N 2.568 123.223 120.500 0.257 0.000 2.308 317 R HA 0.338 4.683 4.340 0.009 0.000 0.325 317 R C 0.934 177.344 176.300 0.184 0.000 1.161 317 R CA -0.083 56.157 56.100 0.235 0.000 1.022 317 R CB 0.999 31.468 30.300 0.281 0.000 1.091 317 R HN 0.861 nan 8.270 nan 0.000 0.497 318 A N 3.212 126.120 122.820 0.147 0.000 2.070 318 A HA -0.115 4.210 4.320 0.009 0.000 0.220 318 A C 0.556 178.187 177.584 0.079 0.000 1.159 318 A CA 0.837 52.935 52.037 0.102 0.000 0.656 318 A CB -0.066 18.978 19.000 0.074 0.000 0.800 318 A HN 0.561 nan 8.150 nan 0.000 0.453 319 E N 2.845 123.091 120.200 0.077 0.000 2.614 319 E HA -0.051 4.304 4.350 0.009 0.000 0.245 319 E C -0.655 175.979 176.600 0.056 0.000 1.039 319 E CA -0.275 56.156 56.400 0.051 0.000 0.948 319 E CB -0.430 29.290 29.700 0.033 0.000 0.937 319 E HN 0.610 nan 8.360 nan 0.000 0.498 320 N N 1.661 120.388 118.700 0.043 0.000 2.400 320 N HA -0.043 4.703 4.740 0.009 0.000 0.278 320 N C -1.050 174.482 175.510 0.037 0.000 1.247 320 N CA -0.119 52.958 53.050 0.045 0.000 0.970 320 N CB 0.273 38.782 38.487 0.036 0.000 1.312 320 N HN 0.065 nan 8.380 nan 0.000 0.488 321 S N 2.255 117.985 115.700 0.050 0.000 2.746 321 S HA 0.275 4.751 4.470 0.009 0.000 0.273 321 S C -0.953 173.691 174.600 0.073 0.000 1.172 321 S CA -0.882 57.343 58.200 0.041 0.000 1.116 321 S CB 0.356 63.559 63.200 0.004 0.000 1.057 321 S HN 0.513 nan 8.310 nan 0.000 0.483 322 N N 2.001 120.737 118.700 0.061 0.000 2.623 322 N HA 0.386 5.131 4.740 0.009 0.000 0.256 322 N C 0.733 176.279 175.510 0.059 0.000 1.045 322 N CA -0.291 52.799 53.050 0.067 0.000 0.863 322 N CB 1.453 39.974 38.487 0.056 0.000 1.182 322 N HN 0.633 nan 8.380 nan 0.000 0.523 323 T N -0.393 114.205 114.554 0.074 0.000 3.610 323 T HA 0.336 4.691 4.350 0.009 0.000 0.209 323 T C 0.905 175.638 174.700 0.054 0.000 0.889 323 T CA 0.252 62.391 62.100 0.065 0.000 1.469 323 T CB 0.631 69.549 68.868 0.084 0.000 1.557 323 T HN 0.300 nan 8.240 nan 0.000 0.431 324 R N 0.302 120.835 120.500 0.056 0.000 2.471 324 R HA 0.326 4.671 4.340 0.009 0.000 0.367 324 R C 0.326 176.630 176.300 0.007 0.000 0.799 324 R CA -0.099 56.018 56.100 0.029 0.000 1.055 324 R CB 0.730 31.041 30.300 0.019 0.000 1.704 324 R HN 0.594 nan 8.270 nan 0.000 0.531 325 R N -1.994 118.518 120.500 0.019 0.000 2.452 325 R HA 0.272 4.617 4.340 0.009 0.000 0.345 325 R C -0.768 175.410 176.300 -0.203 0.000 0.798 325 R CA -0.451 55.605 56.100 -0.074 0.000 1.050 325 R CB 0.245 30.504 30.300 -0.068 0.000 1.726 325 R HN 0.032 nan 8.270 nan 0.000 0.510 326 H N 0.376 119.434 119.070 -0.019 0.000 2.930 326 H HA 0.673 5.234 4.556 0.008 0.000 0.371 326 H C -1.279 174.062 175.328 0.022 0.000 1.169 326 H CA -0.493 55.543 56.048 -0.019 0.000 1.157 326 H CB 2.144 31.900 29.762 -0.011 0.000 1.789 326 H HN -0.033 nan 8.280 nan 0.000 0.547 327 L N 0.392 121.722 121.223 0.179 0.000 2.479 327 L HA 0.310 4.655 4.340 0.009 0.000 0.255 327 L C 0.880 177.886 176.870 0.226 0.000 1.026 327 L CA -0.840 54.102 54.840 0.169 0.000 0.842 327 L CB 2.297 44.438 42.059 0.136 0.000 1.444 327 L HN 0.758 nan 8.230 nan 0.000 0.409 328 T N -3.255 111.416 114.554 0.196 0.000 3.148 328 T HA 0.093 4.448 4.350 0.009 0.000 0.253 328 T C 0.194 175.043 174.700 0.248 0.000 1.134 328 T CA 0.368 62.596 62.100 0.213 0.000 1.051 328 T CB -0.139 68.829 68.868 0.167 0.000 0.959 328 T HN 0.629 nan 8.240 nan 0.000 0.525 329 E N -0.001 120.335 120.200 0.226 0.000 2.311 329 E HA 0.502 4.858 4.350 0.009 0.000 0.281 329 E C -1.417 175.258 176.600 0.125 0.000 0.905 329 E CA -1.092 55.370 56.400 0.104 0.000 0.778 329 E CB 1.353 31.146 29.700 0.156 0.000 1.240 329 E HN 0.366 nan 8.360 nan 0.000 0.410 330 F N 1.130 121.007 119.950 -0.121 0.000 2.715 330 F HA 0.683 5.215 4.527 0.009 0.000 0.318 330 F C -1.140 174.570 175.800 -0.149 0.000 1.141 330 F CA -1.182 56.759 58.000 -0.098 0.000 0.950 330 F CB 1.211 40.171 39.000 -0.067 0.000 1.374 330 F HN 0.256 nan 8.300 nan 0.000 0.477 331 E N 0.656 120.908 120.200 0.087 0.000 2.146 331 E HA 0.571 4.926 4.350 0.009 0.000 0.282 331 E C -0.417 176.235 176.600 0.086 0.000 0.989 331 E CA -0.424 55.953 56.400 -0.039 0.000 0.799 331 E CB 1.330 31.032 29.700 0.003 0.000 1.088 331 E HN 1.009 nan 8.360 nan 0.000 0.397 332 G N 4.158 112.913 108.800 -0.074 0.000 2.379 332 G HA2 0.526 4.491 3.960 0.009 0.000 0.327 332 G HA3 0.526 4.491 3.960 0.009 0.000 0.327 332 G C -0.887 173.976 174.900 -0.061 0.000 1.145 332 G CA -0.714 44.409 45.100 0.039 0.000 0.905 332 G HN 0.509 nan 8.290 nan 0.000 0.466 333 L N 2.231 123.367 121.223 -0.144 0.000 2.262 333 L HA 0.398 4.743 4.340 0.009 0.000 0.288 333 L C -0.793 176.006 176.870 -0.119 0.000 1.035 333 L CA -0.683 53.921 54.840 -0.392 0.000 0.820 333 L CB 1.432 42.854 42.059 -1.061 0.000 1.204 333 L HN 0.381 nan 8.230 nan 0.000 0.424 334 D N 3.342 123.811 120.400 0.114 0.000 2.350 334 D HA 0.708 5.353 4.640 0.009 0.000 0.245 334 D C -0.741 175.787 176.300 0.380 0.000 1.036 334 D CA -0.190 53.939 54.000 0.216 0.000 0.848 334 D CB 2.714 43.607 40.800 0.156 0.000 1.307 334 D HN 0.268 nan 8.370 nan 0.000 0.469 335 I N 1.422 122.183 120.570 0.319 0.000 2.730 335 I HA 0.477 4.652 4.170 0.009 0.000 0.298 335 I C -0.896 175.394 176.117 0.289 0.000 1.089 335 I CA -0.643 60.858 61.300 0.335 0.000 1.041 335 I CB 2.200 40.355 38.000 0.258 0.000 1.235 335 I HN 0.248 nan 8.210 nan 0.000 0.423 336 E N 6.299 126.690 120.200 0.318 0.000 2.352 336 E HA 0.701 5.056 4.350 0.009 0.000 0.280 336 E C -1.549 175.189 176.600 0.230 0.000 0.930 336 E CA -0.611 55.941 56.400 0.254 0.000 0.765 336 E CB 1.905 31.721 29.700 0.194 0.000 1.219 336 E HN 0.505 nan 8.360 nan 0.000 0.434 337 M N 0.259 119.972 119.600 0.188 0.000 2.534 337 M HA 0.561 5.046 4.480 0.009 0.000 0.280 337 M C -0.897 175.446 176.300 0.071 0.000 1.217 337 M CA -0.908 54.431 55.300 0.064 0.000 0.893 337 M CB 1.863 34.512 32.600 0.081 0.000 1.730 337 M HN 0.248 nan 8.290 nan 0.000 0.483 338 E N 1.489 121.652 120.200 -0.061 0.000 2.422 338 E HA 0.404 4.759 4.350 0.009 0.000 0.260 338 E C -0.992 175.629 176.600 0.035 0.000 1.108 338 E CA -0.181 56.199 56.400 -0.035 0.000 0.943 338 E CB 0.998 30.537 29.700 -0.269 0.000 0.961 338 E HN 0.368 nan 8.360 nan 0.000 0.443 339 I N 2.125 122.751 120.570 0.093 0.000 2.571 339 I HA 0.062 4.237 4.170 0.009 0.000 0.289 339 I C 0.459 176.642 176.117 0.109 0.000 1.115 339 I CA -0.280 61.087 61.300 0.110 0.000 1.045 339 I CB 1.724 39.816 38.000 0.154 0.000 1.238 339 I HN 0.390 nan 8.210 nan 0.000 0.424 340 V N 6.148 126.116 119.914 0.089 0.000 2.523 340 V HA 0.084 4.209 4.120 0.009 0.000 0.226 340 V C 1.737 177.887 176.094 0.094 0.000 1.107 340 V CA 0.880 63.234 62.300 0.090 0.000 1.121 340 V CB -0.191 31.669 31.823 0.062 0.000 0.753 340 V HN 0.702 nan 8.190 nan 0.000 0.497 341 E N 0.101 120.351 120.200 0.083 0.000 2.075 341 E HA 0.073 4.428 4.350 0.009 0.000 0.190 341 E C 0.656 177.320 176.600 0.106 0.000 0.969 341 E CA 0.459 56.910 56.400 0.084 0.000 0.815 341 E CB 0.318 30.057 29.700 0.064 0.000 0.776 341 E HN 0.417 nan 8.360 nan 0.000 0.457 342 N N -0.909 117.859 118.700 0.112 0.000 2.308 342 N HA -0.012 4.733 4.740 0.009 0.000 0.283 342 N C -0.278 175.311 175.510 0.131 0.000 1.105 342 N CA -0.311 52.822 53.050 0.139 0.000 0.840 342 N CB 1.221 39.770 38.487 0.104 0.000 1.633 342 N HN -0.011 nan 8.380 nan 0.000 0.476 343 Y N 1.825 122.188 120.300 0.104 0.000 2.574 343 Y HA 0.089 4.642 4.550 0.006 0.000 0.294 343 Y C 1.185 177.059 175.900 -0.043 0.000 1.142 343 Y CA 1.187 59.313 58.100 0.045 0.000 1.314 343 Y CB -0.524 37.964 38.460 0.047 0.000 0.991 343 Y HN 0.606 nan 8.280 nan 0.000 0.555 344 H N 0.525 119.290 119.070 -0.509 0.000 2.521 344 H HA -0.043 4.518 4.556 0.007 0.000 0.286 344 H C 1.674 176.928 175.328 -0.123 0.000 1.034 344 H CA 1.406 57.230 56.048 -0.374 0.000 1.278 344 H CB -0.009 29.535 29.762 -0.362 0.000 1.386 344 H HN 0.552 nan 8.280 nan 0.000 0.567 345 E N -0.353 119.871 120.200 0.040 0.000 2.118 345 E HA -0.220 4.136 4.350 0.009 0.000 0.195 345 E C 2.171 178.817 176.600 0.077 0.000 0.992 345 E CA 1.205 57.644 56.400 0.065 0.000 0.804 345 E CB -0.164 29.580 29.700 0.074 0.000 0.741 345 E HN 0.473 nan 8.360 nan 0.000 0.458 346 C N 0.581 119.930 119.300 0.082 0.000 2.457 346 C HA -0.050 4.415 4.460 0.009 0.000 0.278 346 C C 2.392 177.408 174.990 0.044 0.000 1.309 346 C CA 0.123 59.208 59.018 0.112 0.000 1.735 346 C CB -0.768 27.087 27.740 0.192 0.000 1.992 346 C HN 0.358 nan 8.230 nan 0.000 0.493 347 I N 1.292 121.821 120.570 -0.068 0.000 2.286 347 I HA -0.116 4.059 4.170 0.009 0.000 0.248 347 I C 2.147 178.311 176.117 0.079 0.000 1.115 347 I CA 1.668 62.926 61.300 -0.071 0.000 1.392 347 I CB -1.569 36.360 38.000 -0.117 0.000 1.065 347 I HN 0.369 nan 8.210 nan 0.000 0.418 348 D N 0.982 121.429 120.400 0.079 0.000 2.149 348 D HA -0.119 4.526 4.640 0.009 0.000 0.198 348 D C 2.436 178.782 176.300 0.077 0.000 0.990 348 D CA 0.936 54.994 54.000 0.096 0.000 0.839 348 D CB -0.121 40.729 40.800 0.084 0.000 0.948 348 D HN 0.144 nan 8.370 nan 0.000 0.460 349 V N 1.562 121.522 119.914 0.076 0.000 2.427 349 V HA -0.231 3.894 4.120 0.009 0.000 0.248 349 V C 2.504 178.564 176.094 -0.057 0.000 1.051 349 V CA 1.126 63.472 62.300 0.075 0.000 1.048 349 V CB -0.377 31.528 31.823 0.137 0.000 0.666 349 V HN 0.231 nan 8.190 nan 0.000 0.456 350 M N -0.083 119.474 119.600 -0.071 0.000 2.080 350 M HA -0.250 4.235 4.480 0.009 0.000 0.260 350 M C 2.202 178.373 176.300 -0.214 0.000 1.068 350 M CA 2.378 57.551 55.300 -0.210 0.000 1.109 350 M CB -1.168 31.484 32.600 0.086 0.000 1.342 350 M HN 0.511 nan 8.290 nan 0.000 0.405 351 E N 1.237 121.384 120.200 -0.089 0.000 2.038 351 E HA -0.215 4.140 4.350 0.009 0.000 0.195 351 E C 2.036 178.551 176.600 -0.141 0.000 1.000 351 E CA 1.596 57.875 56.400 -0.203 0.000 0.803 351 E CB 0.040 29.712 29.700 -0.046 0.000 0.750 351 E HN 0.464 nan 8.360 nan 0.000 0.448 352 K N 0.112 120.437 120.400 -0.125 0.000 2.032 352 K HA -0.193 4.132 4.320 0.009 0.000 0.209 352 K C 2.253 178.469 176.600 -0.639 0.000 1.048 352 K CA 1.446 57.624 56.287 -0.182 0.000 0.927 352 K CB -0.311 32.206 32.500 0.029 0.000 0.712 352 K HN 0.155 nan 8.250 nan 0.000 0.441 353 L N 0.275 120.972 121.223 -0.876 0.000 1.989 353 L HA -0.150 4.195 4.340 0.009 0.000 0.211 353 L C 1.834 178.160 176.870 -0.908 0.000 1.071 353 L CA 1.841 55.877 54.840 -1.340 0.000 0.749 353 L CB -0.570 40.908 42.059 -0.968 0.000 0.890 353 L HN 0.040 nan 8.230 nan 0.000 0.431 354 F N -0.151 119.474 119.950 -0.542 0.000 2.206 354 F HA -0.065 4.467 4.527 0.008 0.000 0.298 354 F C 2.463 177.746 175.800 -0.862 0.000 1.090 354 F CA 1.464 58.992 58.000 -0.787 0.000 1.323 354 F CB -1.515 37.112 39.000 -0.622 0.000 1.028 354 F HN 0.042 nan 8.300 nan 0.000 0.492 355 T N 0.247 114.666 114.554 -0.225 0.000 2.833 355 T HA -0.213 4.143 4.350 0.009 0.000 0.269 355 T C 1.790 176.426 174.700 -0.107 0.000 1.054 355 T CA 1.180 63.262 62.100 -0.030 0.000 1.135 355 T CB -0.626 68.342 68.868 0.167 0.000 0.869 355 T HN 0.184 nan 8.240 nan 0.000 0.466 356 F N 1.629 121.359 119.950 -0.366 0.000 2.084 356 F HA 0.022 4.554 4.527 0.008 0.000 0.296 356 F C 1.970 177.596 175.800 -0.289 0.000 1.111 356 F CA 0.796 58.615 58.000 -0.301 0.000 1.224 356 F CB -0.480 38.248 39.000 -0.453 0.000 0.991 356 F HN 0.057 nan 8.300 nan 0.000 0.471 357 I N -0.637 119.684 120.570 -0.416 0.000 2.151 357 I HA -0.358 3.818 4.170 0.009 0.000 0.243 357 I C 2.224 178.082 176.117 -0.432 0.000 1.080 357 I CA 1.346 62.362 61.300 -0.473 0.000 1.339 357 I CB -0.594 37.077 38.000 -0.549 0.000 1.039 357 I HN 0.071 nan 8.210 nan 0.000 0.409 358 F N 0.613 120.277 119.950 -0.477 0.000 2.259 358 F HA -0.149 4.382 4.527 0.008 0.000 0.298 358 F C 2.281 177.842 175.800 -0.398 0.000 1.088 358 F CA 0.830 58.452 58.000 -0.630 0.000 1.358 358 F CB -1.035 37.164 39.000 -1.334 0.000 1.040 358 F HN 0.099 nan 8.300 nan 0.000 0.505 359 D N 0.076 120.417 120.400 -0.099 0.000 2.103 359 D HA -0.108 4.537 4.640 0.009 0.000 0.199 359 D C 2.183 178.440 176.300 -0.072 0.000 0.978 359 D CA 1.075 55.100 54.000 0.042 0.000 0.829 359 D CB -0.138 40.689 40.800 0.045 0.000 0.981 359 D HN 0.194 nan 8.370 nan 0.000 0.464 360 E N 0.385 120.417 120.200 -0.279 0.000 2.107 360 E HA -0.046 4.309 4.350 0.009 0.000 0.191 360 E C 2.493 179.029 176.600 -0.107 0.000 0.982 360 E CA 0.049 56.277 56.400 -0.287 0.000 0.809 360 E CB -0.055 29.282 29.700 -0.604 0.000 0.756 360 E HN 0.370 nan 8.360 nan 0.000 0.459 361 I N 1.357 121.883 120.570 -0.072 0.000 2.118 361 I HA -0.255 3.920 4.170 0.009 0.000 0.241 361 I C -0.687 175.529 176.117 0.166 0.000 1.070 361 I CA 1.487 62.825 61.300 0.063 0.000 1.327 361 I CB -1.117 36.821 38.000 -0.104 0.000 1.034 361 I HN 0.089 nan 8.210 nan 0.000 0.405 362 P HA -0.133 nan 4.420 nan 0.000 0.219 362 P C 1.234 178.584 177.300 0.083 0.000 1.150 362 P CA 1.352 64.543 63.100 0.151 0.000 0.814 362 P CB -0.038 31.758 31.700 0.159 0.000 0.787 363 K N -0.243 120.179 120.400 0.036 0.000 2.097 363 K HA -0.072 4.253 4.320 0.009 0.000 0.206 363 K C 2.031 178.590 176.600 -0.068 0.000 1.049 363 K CA 1.235 57.515 56.287 -0.011 0.000 0.933 363 K CB -0.187 32.293 32.500 -0.033 0.000 0.717 363 K HN 0.163 nan 8.250 nan 0.000 0.442 364 R N -0.756 119.675 120.500 -0.114 0.000 2.282 364 R HA 0.116 4.461 4.340 0.009 0.000 0.195 364 R C 0.149 176.008 176.300 -0.735 0.000 0.909 364 R CA 0.289 56.150 56.100 -0.400 0.000 1.039 364 R CB 0.497 30.516 30.300 -0.468 0.000 1.015 364 R HN 0.062 nan 8.270 nan 0.000 0.513 365 F N 0.542 120.501 119.950 0.016 0.000 2.576 365 F HA 0.292 4.824 4.527 0.008 0.000 0.365 365 F C -1.776 174.054 175.800 0.050 0.000 1.506 365 F CA -2.031 55.988 58.000 0.030 0.000 1.113 365 F CB 1.311 40.322 39.000 0.018 0.000 1.293 365 F HN -0.163 nan 8.300 nan 0.000 0.540 366 P HA -0.173 nan 4.420 nan 0.000 0.215 366 P C 0.905 178.279 177.300 0.122 0.000 1.157 366 P CA 1.675 64.846 63.100 0.119 0.000 0.868 366 P CB 0.460 32.202 31.700 0.071 0.000 0.788 367 D N 0.068 120.542 120.400 0.123 0.000 2.117 367 D HA -0.148 4.497 4.640 0.009 0.000 0.197 367 D C 1.967 178.317 176.300 0.084 0.000 0.987 367 D CA 1.153 55.217 54.000 0.105 0.000 0.829 367 D CB -0.512 40.367 40.800 0.132 0.000 0.961 367 D HN 0.229 nan 8.370 nan 0.000 0.460 368 E N 0.581 120.856 120.200 0.124 0.000 2.051 368 E HA -0.080 4.276 4.350 0.009 0.000 0.192 368 E C 2.364 179.031 176.600 0.112 0.000 0.991 368 E CA 0.340 56.798 56.400 0.096 0.000 0.799 368 E CB -0.325 29.446 29.700 0.119 0.000 0.748 368 E HN 0.244 nan 8.360 nan 0.000 0.449 369 L N 0.415 121.737 121.223 0.165 0.000 2.013 369 L HA -0.301 4.044 4.340 0.009 0.000 0.212 369 L C 2.750 179.710 176.870 0.149 0.000 1.073 369 L CA 2.079 57.047 54.840 0.213 0.000 0.753 369 L CB -0.965 41.235 42.059 0.235 0.000 0.890 369 L HN 0.221 nan 8.230 nan 0.000 0.432 370 K N -0.075 120.378 120.400 0.089 0.000 2.032 370 K HA -0.162 4.164 4.320 0.009 0.000 0.209 370 K C 1.948 178.569 176.600 0.034 0.000 1.048 370 K CA 2.106 58.417 56.287 0.041 0.000 0.927 370 K CB -1.484 31.039 32.500 0.038 0.000 0.712 370 K HN 0.186 nan 8.250 nan 0.000 0.441 371 V N 0.989 120.924 119.914 0.035 0.000 2.427 371 V HA -0.165 3.961 4.120 0.009 0.000 0.248 371 V C 2.462 178.572 176.094 0.027 0.000 1.051 371 V CA 1.737 64.041 62.300 0.008 0.000 1.048 371 V CB -0.383 31.424 31.823 -0.027 0.000 0.666 371 V HN 0.538 nan 8.190 nan 0.000 0.456 372 I N -0.431 120.194 120.570 0.092 0.000 2.353 372 I HA -0.187 3.988 4.170 0.009 0.000 0.248 372 I C 2.670 178.916 176.117 0.216 0.000 1.119 372 I CA 1.373 62.769 61.300 0.160 0.000 1.417 372 I CB -0.386 37.743 38.000 0.215 0.000 1.078 372 I HN 0.160 nan 8.210 nan 0.000 0.421 373 R N 1.383 122.002 120.500 0.198 0.000 2.148 373 R HA -0.142 4.203 4.340 0.009 0.000 0.227 373 R C 2.157 178.465 176.300 0.013 0.000 1.103 373 R CA 1.175 57.323 56.100 0.080 0.000 0.983 373 R CB 0.063 30.253 30.300 -0.184 0.000 0.874 373 R HN 0.307 nan 8.270 nan 0.000 0.451 374 K N -0.175 120.218 120.400 -0.012 0.000 2.057 374 K HA -0.150 4.175 4.320 0.009 0.000 0.206 374 K C 2.214 178.765 176.600 -0.083 0.000 1.050 374 K CA 1.142 57.404 56.287 -0.043 0.000 0.935 374 K CB -0.050 32.424 32.500 -0.043 0.000 0.715 374 K HN 0.214 nan 8.250 nan 0.000 0.439 375 Q N -0.278 119.427 119.800 -0.159 0.000 2.049 375 Q HA -0.070 4.275 4.340 0.009 0.000 0.198 375 Q C 0.026 175.767 176.000 -0.431 0.000 0.971 375 Q CA 1.381 56.932 55.803 -0.421 0.000 0.833 375 Q CB 0.365 28.652 28.738 -0.750 0.000 0.896 375 Q HN 0.375 nan 8.270 nan 0.000 0.434 376 Y N 0.201 120.550 120.300 0.082 0.000 2.705 376 Y HA 0.339 4.895 4.550 0.009 0.000 0.355 376 Y C -2.182 173.829 175.900 0.185 0.000 1.039 376 Y CA -2.545 55.617 58.100 0.102 0.000 1.233 376 Y CB 1.247 39.750 38.460 0.071 0.000 1.103 376 Y HN 0.076 nan 8.280 nan 0.000 0.624 377 P HA 0.049 nan 4.420 nan 0.000 0.266 377 P C -0.810 176.629 177.300 0.231 0.000 1.195 377 P CA 0.442 63.620 63.100 0.130 0.000 0.768 377 P CB 0.320 32.050 31.700 0.050 0.000 0.838 378 F N -1.113 118.833 119.950 -0.007 0.000 2.703 378 F HA 0.483 5.015 4.527 0.008 0.000 0.308 378 F C -1.047 174.719 175.800 -0.057 0.000 1.126 378 F CA -1.200 56.776 58.000 -0.039 0.000 0.959 378 F CB 1.196 40.154 39.000 -0.069 0.000 1.297 378 F HN 0.244 nan 8.300 nan 0.000 0.441 379 E N 1.098 121.284 120.200 -0.024 0.000 2.242 379 E HA 0.279 4.634 4.350 0.009 0.000 0.275 379 E C -1.260 175.344 176.600 0.006 0.000 1.002 379 E CA -1.041 55.290 56.400 -0.115 0.000 0.841 379 E CB 1.250 30.913 29.700 -0.060 0.000 1.109 379 E HN 0.441 nan 8.360 nan 0.000 0.394 380 D N 1.550 121.913 120.400 -0.062 0.000 2.488 380 D HA -0.015 4.630 4.640 0.009 0.000 0.238 380 D C -0.005 176.286 176.300 -0.015 0.000 1.138 380 D CA 0.031 54.032 54.000 0.002 0.000 0.873 380 D CB 0.626 41.429 40.800 0.005 0.000 1.183 380 D HN 0.235 nan 8.370 nan 0.000 0.458 381 L N 3.154 124.307 121.223 -0.117 0.000 2.540 381 L HA 0.020 4.365 4.340 0.009 0.000 0.276 381 L C -0.110 176.791 176.870 0.052 0.000 1.212 381 L CA 0.480 55.244 54.840 -0.126 0.000 0.893 381 L CB 0.189 42.010 42.059 -0.396 0.000 1.138 381 L HN 0.261 nan 8.230 nan 0.000 0.491 382 I N 6.607 127.211 120.570 0.057 0.000 2.304 382 I HA 0.125 4.301 4.170 0.009 0.000 0.291 382 I C -0.355 175.867 176.117 0.175 0.000 1.018 382 I CA -0.268 61.066 61.300 0.057 0.000 1.260 382 I CB 0.392 38.422 38.000 0.050 0.000 1.390 382 I HN 0.735 nan 8.210 nan 0.000 0.475 383 Y N 3.729 124.097 120.300 0.112 0.000 2.563 383 Y HA 0.495 5.050 4.550 0.008 0.000 0.250 383 Y C 0.305 176.462 175.900 0.429 0.000 1.126 383 Y CA -0.899 57.371 58.100 0.284 0.000 1.231 383 Y CB 0.113 38.607 38.460 0.056 0.000 1.288 383 Y HN 0.276 nan 8.280 nan 0.000 0.537 384 R N 3.053 123.563 120.500 0.017 0.000 2.437 384 R HA 0.437 4.782 4.340 0.009 0.000 0.310 384 R C -2.698 173.661 176.300 0.100 0.000 0.955 384 R CA -1.862 54.298 56.100 0.100 0.000 0.851 384 R CB 1.406 31.684 30.300 -0.036 0.000 1.161 384 R HN 0.075 nan 8.270 nan 0.000 0.446 385 P HA 0.024 nan 4.420 nan 0.000 0.274 385 P C -0.864 176.614 177.300 0.297 0.000 1.237 385 P CA -0.259 62.950 63.100 0.181 0.000 0.793 385 P CB 0.668 32.429 31.700 0.100 0.000 0.977 386 F N 2.572 122.595 119.950 0.121 0.000 2.434 386 F HA 0.221 4.756 4.527 0.012 0.000 0.358 386 F C 0.265 176.026 175.800 -0.066 0.000 1.136 386 F CA -1.171 56.836 58.000 0.011 0.000 1.157 386 F CB 0.322 39.328 39.000 0.010 0.000 1.167 386 F HN 0.126 nan 8.300 nan 0.000 0.539 387 L N 7.457 128.507 121.223 -0.288 0.000 2.349 387 L HA 0.396 4.741 4.340 0.009 0.000 0.275 387 L C -0.734 175.833 176.870 -0.505 0.000 1.115 387 L CA -0.174 54.426 54.840 -0.401 0.000 0.820 387 L CB 0.809 42.611 42.059 -0.429 0.000 1.135 387 L HN 0.527 nan 8.230 nan 0.000 0.445 388 R N 6.463 126.735 120.500 -0.381 0.000 2.337 388 R HA 0.566 4.911 4.340 0.009 0.000 0.319 388 R C -1.151 175.065 176.300 -0.140 0.000 0.954 388 R CA -0.674 55.277 56.100 -0.249 0.000 0.840 388 R CB 1.046 31.236 30.300 -0.184 0.000 1.164 388 R HN 0.622 nan 8.270 nan 0.000 0.472 389 L N 1.269 122.459 121.223 -0.055 0.000 2.304 389 L HA 0.551 4.896 4.340 0.009 0.000 0.268 389 L C 0.656 177.581 176.870 0.091 0.000 1.010 389 L CA -0.879 53.956 54.840 -0.008 0.000 0.813 389 L CB 2.411 44.455 42.059 -0.024 0.000 1.315 389 L HN 0.657 nan 8.230 nan 0.000 0.445 390 T N -3.586 111.021 114.554 0.088 0.000 2.944 390 T HA 0.202 4.557 4.350 0.009 0.000 0.284 390 T C 0.749 175.538 174.700 0.149 0.000 1.010 390 T CA -0.382 61.807 62.100 0.147 0.000 1.025 390 T CB 1.057 69.977 68.868 0.087 0.000 1.079 390 T HN 0.469 nan 8.240 nan 0.000 0.516 391 Y N 1.221 121.548 120.300 0.044 0.000 2.165 391 Y HA -0.090 4.462 4.550 0.003 0.000 0.286 391 Y C 2.618 178.548 175.900 0.049 0.000 1.155 391 Y CA 1.877 59.963 58.100 -0.023 0.000 1.164 391 Y CB -0.247 38.141 38.460 -0.121 0.000 0.978 391 Y HN 0.727 nan 8.280 nan 0.000 0.513 392 K N 0.006 120.513 120.400 0.178 0.000 2.034 392 K HA -0.283 4.042 4.320 0.009 0.000 0.214 392 K C 1.988 178.603 176.600 0.024 0.000 1.051 392 K CA 2.291 58.629 56.287 0.085 0.000 0.931 392 K CB -0.219 32.275 32.500 -0.010 0.000 0.715 392 K HN 0.431 nan 8.250 nan 0.000 0.446 393 E N -0.252 119.952 120.200 0.007 0.000 2.110 393 E HA -0.190 4.165 4.350 0.009 0.000 0.193 393 E C 1.929 178.498 176.600 -0.051 0.000 0.988 393 E CA 1.066 57.456 56.400 -0.017 0.000 0.804 393 E CB -0.069 29.626 29.700 -0.010 0.000 0.745 393 E HN 0.370 nan 8.360 nan 0.000 0.458 394 A N 1.302 124.082 122.820 -0.066 0.000 1.877 394 A HA -0.177 4.148 4.320 0.009 0.000 0.216 394 A C 2.138 179.619 177.584 -0.173 0.000 1.186 394 A CA 1.031 52.987 52.037 -0.134 0.000 0.620 394 A CB -0.452 18.478 19.000 -0.116 0.000 0.822 394 A HN 0.129 nan 8.150 nan 0.000 0.443 395 I N 0.147 120.650 120.570 -0.111 0.000 2.208 395 I HA -0.254 3.921 4.170 0.009 0.000 0.245 395 I C 2.463 178.530 176.117 -0.082 0.000 1.097 395 I CA 2.007 63.259 61.300 -0.079 0.000 1.363 395 I CB -1.325 36.693 38.000 0.031 0.000 1.051 395 I HN 0.628 nan 8.210 nan 0.000 0.413 396 E N 0.910 121.075 120.200 -0.059 0.000 2.085 396 E HA -0.243 4.112 4.350 0.009 0.000 0.194 396 E C 2.376 178.929 176.600 -0.078 0.000 0.994 396 E CA 1.376 57.744 56.400 -0.054 0.000 0.801 396 E CB -0.023 29.655 29.700 -0.036 0.000 0.743 396 E HN 0.389 nan 8.360 nan 0.000 0.453 397 M N 0.236 119.775 119.600 -0.103 0.000 2.086 397 M HA -0.160 4.325 4.480 0.009 0.000 0.261 397 M C 2.390 178.606 176.300 -0.140 0.000 1.067 397 M CA 1.343 56.571 55.300 -0.119 0.000 1.116 397 M CB -0.181 32.336 32.600 -0.139 0.000 1.348 397 M HN 0.186 nan 8.290 nan 0.000 0.407 398 L N -0.654 120.457 121.223 -0.187 0.000 2.056 398 L HA -0.185 4.160 4.340 0.009 0.000 0.207 398 L C 2.613 179.400 176.870 -0.137 0.000 1.078 398 L CA 1.286 56.005 54.840 -0.203 0.000 0.749 398 L CB -0.624 41.246 42.059 -0.315 0.000 0.901 398 L HN 0.250 nan 8.230 nan 0.000 0.433 399 R N 0.097 120.531 120.500 -0.110 0.000 2.103 399 R HA -0.185 4.161 4.340 0.009 0.000 0.242 399 R C 2.376 178.636 176.300 -0.067 0.000 1.142 399 R CA 1.522 57.578 56.100 -0.073 0.000 0.960 399 R CB -0.582 29.686 30.300 -0.054 0.000 0.858 399 R HN 0.369 nan 8.270 nan 0.000 0.439 400 A N 0.628 123.405 122.820 -0.071 0.000 2.067 400 A HA -0.091 4.234 4.320 0.009 0.000 0.219 400 A C 2.276 179.820 177.584 -0.066 0.000 1.158 400 A CA 1.812 53.811 52.037 -0.063 0.000 0.661 400 A CB -0.606 18.356 19.000 -0.063 0.000 0.801 400 A HN 0.494 nan 8.150 nan 0.000 0.452 401 S N -1.725 113.928 115.700 -0.080 0.000 2.603 401 S HA 0.380 4.855 4.470 0.009 0.000 0.220 401 S C 1.595 176.156 174.600 -0.066 0.000 0.967 401 S CA 1.082 59.236 58.200 -0.078 0.000 0.920 401 S CB -0.391 62.751 63.200 -0.098 0.000 0.773 401 S HN 1.842 nan 8.310 nan 0.000 0.529 402 G N 0.193 108.957 108.800 -0.061 0.000 2.201 402 G HA2 -0.141 3.824 3.960 0.009 0.000 0.212 402 G HA3 -0.141 3.824 3.960 0.009 0.000 0.212 402 G C -0.173 174.697 174.900 -0.049 0.000 0.994 402 G CA -0.011 45.059 45.100 -0.049 0.000 0.644 402 G HN 0.466 nan 8.290 nan 0.000 0.508 403 E N 1.649 121.811 120.200 -0.064 0.000 2.366 403 E HA 0.426 4.781 4.350 0.009 0.000 0.266 403 E C 0.433 177.006 176.600 -0.045 0.000 1.051 403 E CA 0.650 57.014 56.400 -0.061 0.000 0.884 403 E CB 1.104 30.749 29.700 -0.093 0.000 1.006 403 E HN 0.525 nan 8.360 nan 0.000 0.417 404 T N -0.340 114.197 114.554 -0.027 0.000 2.771 404 T HA 0.547 4.902 4.350 0.009 0.000 0.281 404 T C 0.525 175.224 174.700 -0.001 0.000 0.982 404 T CA -0.679 61.412 62.100 -0.015 0.000 0.978 404 T CB 0.751 69.614 68.868 -0.009 0.000 0.930 404 T HN 0.556 nan 8.240 nan 0.000 0.447 405 I N 1.708 122.284 120.570 0.009 0.000 4.866 405 I HA 0.477 4.652 4.170 0.009 0.000 0.325 405 I C 0.717 176.870 176.117 0.061 0.000 1.240 405 I CA 0.401 61.730 61.300 0.048 0.000 1.355 405 I CB 0.452 38.487 38.000 0.057 0.000 1.395 405 I HN 1.187 nan 8.210 nan 0.000 0.479 406 G N 1.959 110.775 108.800 0.026 0.000 2.850 406 G HA2 -0.228 3.737 3.960 0.009 0.000 0.686 406 G HA3 -0.228 3.737 3.960 0.009 0.000 0.686 406 G C -0.203 174.687 174.900 -0.017 0.000 1.164 406 G CA 0.016 45.109 45.100 -0.011 0.000 0.826 406 G HN 0.279 nan 8.290 nan 0.000 0.586 407 D N 0.646 120.941 120.400 -0.175 0.000 2.149 407 D HA -0.091 4.554 4.640 0.009 0.000 0.198 407 D C 1.558 177.804 176.300 -0.090 0.000 0.990 407 D CA 2.090 55.954 54.000 -0.227 0.000 0.839 407 D CB -0.074 40.365 40.800 -0.600 0.000 0.948 407 D HN 0.600 nan 8.370 nan 0.000 0.460 408 Y N 0.315 120.657 120.300 0.070 0.000 2.681 408 Y HA 0.295 4.855 4.550 0.016 0.000 0.267 408 Y C -0.249 175.648 175.900 -0.006 0.000 1.166 408 Y CA -1.089 56.985 58.100 -0.043 0.000 1.209 408 Y CB -0.251 38.128 38.460 -0.136 0.000 1.161 408 Y HN -0.273 nan 8.280 nan 0.000 0.534 409 D N 0.742 121.268 120.400 0.210 0.000 2.304 409 D HA 0.077 4.723 4.640 0.009 0.000 0.250 409 D C -0.216 176.198 176.300 0.191 0.000 1.107 409 D CA -0.217 53.892 54.000 0.182 0.000 0.885 409 D CB 0.900 41.808 40.800 0.181 0.000 1.192 409 D HN 0.092 nan 8.370 nan 0.000 0.436 410 D N 0.333 120.811 120.400 0.130 0.000 2.419 410 D HA 0.013 4.658 4.640 0.009 0.000 0.236 410 D C -0.450 175.987 176.300 0.227 0.000 1.165 410 D CA 0.213 54.283 54.000 0.116 0.000 0.882 410 D CB 0.332 41.203 40.800 0.118 0.000 1.201 410 D HN 0.035 nan 8.370 nan 0.000 0.443 411 F N 0.884 120.961 119.950 0.212 0.000 2.394 411 F HA 0.403 4.932 4.527 0.003 0.000 0.340 411 F C 1.464 177.336 175.800 0.120 0.000 1.105 411 F CA -1.092 56.984 58.000 0.127 0.000 1.124 411 F CB -0.095 38.965 39.000 0.100 0.000 1.145 411 F HN 0.273 nan 8.300 nan 0.000 0.505 412 T N 0.123 114.846 114.554 0.281 0.000 2.802 412 T HA 0.238 4.593 4.350 0.009 0.000 0.305 412 T C 1.412 176.218 174.700 0.177 0.000 1.053 412 T CA -0.004 62.201 62.100 0.176 0.000 1.058 412 T CB 0.108 69.041 68.868 0.110 0.000 0.988 412 T HN 0.641 nan 8.240 nan 0.000 0.539 413 T N 2.851 117.491 114.554 0.142 0.000 2.737 413 T HA -0.018 4.337 4.350 0.009 0.000 0.265 413 T C -0.594 174.167 174.700 0.101 0.000 1.038 413 T CA 1.635 63.820 62.100 0.142 0.000 1.144 413 T CB -0.922 68.020 68.868 0.124 0.000 0.866 413 T HN 0.536 nan 8.240 nan 0.000 0.434 414 P HA -0.105 nan 4.420 nan 0.000 0.216 414 P C 1.531 178.830 177.300 -0.001 0.000 1.150 414 P CA 1.274 64.392 63.100 0.031 0.000 0.843 414 P CB -0.101 31.612 31.700 0.021 0.000 0.787 415 Q N -0.674 119.118 119.800 -0.013 0.000 2.167 415 Q HA -0.155 4.190 4.340 0.009 0.000 0.202 415 Q C 2.096 178.002 176.000 -0.157 0.000 0.970 415 Q CA 1.106 56.834 55.803 -0.125 0.000 0.855 415 Q CB -0.324 28.301 28.738 -0.188 0.000 0.911 415 Q HN 0.461 nan 8.270 nan 0.000 0.438 416 E N 0.010 120.209 120.200 -0.002 0.000 2.072 416 E HA -0.138 4.217 4.350 0.009 0.000 0.191 416 E C 2.117 178.734 176.600 0.028 0.000 0.985 416 E CA 1.072 57.501 56.400 0.047 0.000 0.801 416 E CB 0.007 29.861 29.700 0.257 0.000 0.750 416 E HN 0.106 nan 8.360 nan 0.000 0.452 417 V N 1.707 121.652 119.914 0.052 0.000 2.407 417 V HA -0.258 3.867 4.120 0.009 0.000 0.248 417 V C 2.367 178.462 176.094 0.002 0.000 1.055 417 V CA 1.848 64.177 62.300 0.048 0.000 1.049 417 V CB -0.290 31.561 31.823 0.047 0.000 0.662 417 V HN 0.132 nan 8.190 nan 0.000 0.455 418 K N 0.348 120.723 120.400 -0.041 0.000 2.026 418 K HA -0.181 4.144 4.320 0.009 0.000 0.208 418 K C 1.902 178.439 176.600 -0.105 0.000 1.048 418 K CA 1.824 58.066 56.287 -0.074 0.000 0.929 418 K CB -0.805 31.635 32.500 -0.101 0.000 0.713 418 K HN 0.301 nan 8.250 nan 0.000 0.439 419 L N 0.536 121.665 121.223 -0.157 0.000 2.127 419 L HA 0.000 4.345 4.340 0.009 0.000 0.211 419 L C 2.068 178.844 176.870 -0.157 0.000 1.089 419 L CA 2.250 56.967 54.840 -0.205 0.000 0.757 419 L CB -1.075 40.810 42.059 -0.291 0.000 0.899 419 L HN 0.364 nan 8.230 nan 0.000 0.434 420 G N -1.098 107.684 108.800 -0.030 0.000 2.446 420 G HA2 -0.288 3.677 3.960 0.009 0.000 0.217 420 G HA3 -0.288 3.677 3.960 0.009 0.000 0.217 420 G C 1.440 176.352 174.900 0.019 0.000 1.168 420 G CA 0.915 46.064 45.100 0.083 0.000 0.771 420 G HN 0.526 nan 8.290 nan 0.000 0.551 421 E N 0.014 120.209 120.200 -0.008 0.000 2.110 421 E HA -0.017 4.339 4.350 0.009 0.000 0.193 421 E C 2.598 179.169 176.600 -0.047 0.000 0.988 421 E CA 0.438 56.828 56.400 -0.017 0.000 0.804 421 E CB -0.180 29.507 29.700 -0.022 0.000 0.745 421 E HN 0.379 nan 8.360 nan 0.000 0.458 422 L N 0.596 121.769 121.223 -0.083 0.000 2.017 422 L HA -0.206 4.139 4.340 0.009 0.000 0.208 422 L C 2.467 179.277 176.870 -0.100 0.000 1.073 422 L CA 1.111 55.889 54.840 -0.104 0.000 0.745 422 L CB -0.372 41.606 42.059 -0.134 0.000 0.894 422 L HN 0.194 nan 8.230 nan 0.000 0.432 423 I N -0.264 120.236 120.570 -0.116 0.000 2.252 423 I HA -0.280 3.896 4.170 0.009 0.000 0.245 423 I C 2.631 178.765 176.117 0.028 0.000 1.102 423 I CA 1.029 62.290 61.300 -0.065 0.000 1.385 423 I CB -0.157 37.663 38.000 -0.301 0.000 1.064 423 I HN 0.184 nan 8.210 nan 0.000 0.414 424 K N 1.499 121.912 120.400 0.022 0.000 2.057 424 K HA -0.152 4.174 4.320 0.009 0.000 0.207 424 K C 2.064 178.671 176.600 0.011 0.000 1.049 424 K CA 1.690 58.006 56.287 0.049 0.000 0.931 424 K CB -0.240 32.288 32.500 0.048 0.000 0.714 424 K HN 0.281 nan 8.250 nan 0.000 0.440 425 A N 0.589 123.392 122.820 -0.029 0.000 1.930 425 A HA -0.143 4.182 4.320 0.009 0.000 0.217 425 A C 2.100 179.624 177.584 -0.100 0.000 1.175 425 A CA 1.642 53.646 52.037 -0.055 0.000 0.627 425 A CB -0.402 18.560 19.000 -0.064 0.000 0.815 425 A HN 0.317 nan 8.150 nan 0.000 0.443 426 K N -2.044 118.259 120.400 -0.162 0.000 2.067 426 K HA -0.023 4.302 4.320 0.009 0.000 0.203 426 K C 1.300 177.648 176.600 -0.419 0.000 1.048 426 K CA 1.193 57.271 56.287 -0.348 0.000 0.954 426 K CB -0.066 32.115 32.500 -0.533 0.000 0.737 426 K HN 0.538 nan 8.250 nan 0.000 0.444 427 Y N -0.080 120.195 120.300 -0.041 0.000 2.442 427 Y HA 0.173 4.726 4.550 0.005 0.000 0.250 427 Y C 0.212 176.115 175.900 0.004 0.000 1.113 427 Y CA -0.234 57.854 58.100 -0.019 0.000 1.273 427 Y CB 0.210 38.655 38.460 -0.025 0.000 1.138 427 Y HN 0.181 nan 8.280 nan 0.000 0.522 428 N N 0.945 119.719 118.700 0.124 0.000 2.727 428 N HA -0.203 4.542 4.740 0.009 0.000 0.251 428 N C -0.671 174.914 175.510 0.125 0.000 1.040 428 N CA 1.170 54.275 53.050 0.092 0.000 0.712 428 N CB -0.954 37.566 38.487 0.054 0.000 0.912 428 N HN 0.333 nan 8.380 nan 0.000 0.545 429 T N -1.231 113.424 114.554 0.169 0.000 2.906 429 T HA 0.445 4.800 4.350 0.009 0.000 0.295 429 T C -0.206 174.641 174.700 0.246 0.000 1.075 429 T CA -0.595 61.631 62.100 0.211 0.000 1.005 429 T CB 0.964 69.985 68.868 0.255 0.000 1.136 429 T HN 0.107 nan 8.240 nan 0.000 0.498 430 D N 1.438 122.007 120.400 0.282 0.000 2.395 430 D HA 0.204 4.849 4.640 0.009 0.000 0.213 430 D C -0.739 175.827 176.300 0.443 0.000 1.110 430 D CA 0.185 54.358 54.000 0.288 0.000 0.835 430 D CB 0.337 41.230 40.800 0.153 0.000 0.965 430 D HN 0.295 nan 8.370 nan 0.000 0.505 431 F N 2.456 122.602 119.950 0.327 0.000 2.539 431 F HA 0.338 4.871 4.527 0.011 0.000 0.328 431 F C -1.414 174.685 175.800 0.500 0.000 1.148 431 F CA -1.271 56.945 58.000 0.361 0.000 0.940 431 F CB 0.527 39.769 39.000 0.404 0.000 1.194 431 F HN -0.161 nan 8.300 nan 0.000 0.438 432 Y N 4.609 124.958 120.300 0.082 0.000 2.728 432 Y HA 0.749 5.305 4.550 0.010 0.000 0.330 432 Y C -1.992 173.797 175.900 -0.186 0.000 1.234 432 Y CA -1.825 56.127 58.100 -0.247 0.000 1.070 432 Y CB 1.368 39.751 38.460 -0.130 0.000 1.300 432 Y HN 0.479 nan 8.280 nan 0.000 0.467 433 I N 2.213 122.692 120.570 -0.152 0.000 2.499 433 I HA 0.389 4.564 4.170 0.009 0.000 0.288 433 I C -1.864 174.427 176.117 0.290 0.000 1.048 433 I CA -1.067 60.273 61.300 0.067 0.000 1.062 433 I CB 1.652 39.564 38.000 -0.146 0.000 1.238 433 I HN 0.601 nan 8.210 nan 0.000 0.426 434 L N 7.285 128.837 121.223 0.548 0.000 2.257 434 L HA 0.418 4.763 4.340 0.009 0.000 0.290 434 L C -0.257 177.022 176.870 0.681 0.000 1.044 434 L CA 0.194 55.389 54.840 0.593 0.000 0.810 434 L CB 0.918 43.445 42.059 0.779 0.000 1.193 434 L HN 0.489 nan 8.230 nan 0.000 0.425 435 D N 3.497 124.207 120.400 0.517 0.000 2.326 435 D HA 0.343 4.988 4.640 0.009 0.000 0.248 435 D C -0.393 176.228 176.300 0.535 0.000 1.001 435 D CA -0.307 54.021 54.000 0.547 0.000 0.961 435 D CB 1.096 42.152 40.800 0.427 0.000 1.183 435 D HN 0.204 nan 8.370 nan 0.000 0.502 436 K N 1.428 122.137 120.400 0.514 0.000 3.372 436 K HA -0.179 4.146 4.320 0.009 0.000 0.272 436 K C -0.627 176.238 176.600 0.443 0.000 1.037 436 K CA 0.290 56.818 56.287 0.401 0.000 0.777 436 K CB -1.943 30.706 32.500 0.248 0.000 1.347 436 K HN 0.308 nan 8.250 nan 0.000 0.460 437 F N 1.062 121.090 119.950 0.130 0.000 2.444 437 F HA 0.171 4.707 4.527 0.015 0.000 0.331 437 F C -1.233 174.482 175.800 -0.140 0.000 1.167 437 F CA -1.837 56.077 58.000 -0.144 0.000 1.262 437 F CB -0.104 38.784 39.000 -0.186 0.000 1.196 437 F HN 0.010 nan 8.300 nan 0.000 0.583 438 P HA 0.006 nan 4.420 nan 0.000 0.263 438 P C -0.120 177.024 177.300 -0.259 0.000 1.195 438 P CA 0.463 63.336 63.100 -0.379 0.000 0.762 438 P CB 0.573 32.044 31.700 -0.382 0.000 0.799 439 A N 5.237 127.874 122.820 -0.304 0.000 1.927 439 A HA -0.267 4.058 4.320 0.009 0.000 0.220 439 A C 2.139 179.592 177.584 -0.218 0.000 1.185 439 A CA 2.388 54.290 52.037 -0.226 0.000 0.639 439 A CB -1.612 17.247 19.000 -0.234 0.000 0.820 439 A HN 0.540 nan 8.150 nan 0.000 0.451 440 A N -1.036 121.619 122.820 -0.275 0.000 2.070 440 A HA -0.010 4.315 4.320 0.009 0.000 0.220 440 A C 1.795 179.302 177.584 -0.128 0.000 1.159 440 A CA 1.552 53.470 52.037 -0.198 0.000 0.656 440 A CB -0.331 18.545 19.000 -0.207 0.000 0.800 440 A HN 0.413 nan 8.150 nan 0.000 0.453 441 I N -0.833 119.667 120.570 -0.118 0.000 3.728 441 I HA 0.102 4.277 4.170 0.009 0.000 0.307 441 I C 0.464 176.537 176.117 -0.073 0.000 1.276 441 I CA 0.462 61.724 61.300 -0.062 0.000 1.285 441 I CB -0.593 37.397 38.000 -0.018 0.000 1.038 441 I HN 0.163 nan 8.210 nan 0.000 0.445 442 R N 0.831 121.262 120.500 -0.114 0.000 2.758 442 R HA 0.523 4.868 4.340 0.009 0.000 0.265 442 R C -2.362 173.815 176.300 -0.205 0.000 1.016 442 R CA -2.177 53.831 56.100 -0.153 0.000 1.040 442 R CB -0.172 30.031 30.300 -0.161 0.000 1.152 442 R HN -0.155 nan 8.270 nan 0.000 0.503 443 P HA 0.135 nan 4.420 nan 0.000 0.275 443 P C 0.570 177.562 177.300 -0.514 0.000 1.266 443 P CA -0.372 62.447 63.100 -0.469 0.000 0.793 443 P CB 0.207 31.356 31.700 -0.919 0.000 1.074 444 F N -0.444 119.167 119.950 -0.565 0.000 2.502 444 F HA -0.100 4.431 4.527 0.008 0.000 0.298 444 F C 1.463 177.099 175.800 -0.274 0.000 1.111 444 F CA 0.450 58.236 58.000 -0.356 0.000 1.445 444 F CB -1.292 37.556 39.000 -0.253 0.000 1.081 444 F HN 0.221 nan 8.300 nan 0.000 0.558 445 Y N 0.741 120.468 120.300 -0.954 0.000 2.578 445 Y HA 0.315 4.870 4.550 0.009 0.000 0.297 445 Y C 0.346 176.035 175.900 -0.351 0.000 1.176 445 Y CA -1.071 56.611 58.100 -0.698 0.000 1.315 445 Y CB -2.165 35.939 38.460 -0.593 0.000 1.031 445 Y HN -0.111 nan 8.280 nan 0.000 0.524 446 T N 2.909 117.354 114.554 -0.183 0.000 2.851 446 T HA 0.210 4.566 4.350 0.009 0.000 0.298 446 T C -0.048 174.603 174.700 -0.081 0.000 0.977 446 T CA -0.494 61.549 62.100 -0.096 0.000 1.126 446 T CB 0.769 69.547 68.868 -0.149 0.000 0.916 446 T HN 0.227 nan 8.240 nan 0.000 0.529 447 M N 6.829 126.388 119.600 -0.069 0.000 2.227 447 M HA 0.243 4.728 4.480 0.009 0.000 0.349 447 M C -2.242 174.048 176.300 -0.017 0.000 1.443 447 M CA -2.247 53.042 55.300 -0.019 0.000 1.110 447 M CB 0.342 32.920 32.600 -0.037 0.000 1.773 447 M HN 0.261 nan 8.290 nan 0.000 0.463 448 P HA 0.117 nan 4.420 nan 0.000 0.274 448 P C -1.250 176.079 177.300 0.049 0.000 1.237 448 P CA -0.255 62.874 63.100 0.050 0.000 0.793 448 P CB 0.374 32.136 31.700 0.103 0.000 0.977 449 D N 0.541 120.990 120.400 0.081 0.000 2.389 449 D HA 0.020 4.665 4.640 0.009 0.000 0.247 449 D C 1.234 177.589 176.300 0.091 0.000 1.128 449 D CA -0.273 53.794 54.000 0.111 0.000 0.884 449 D CB 0.256 41.159 40.800 0.172 0.000 1.194 449 D HN 0.117 nan 8.370 nan 0.000 0.441 450 I N 2.860 123.479 120.570 0.081 0.000 2.286 450 I HA -0.181 3.994 4.170 0.009 0.000 0.248 450 I C 1.290 177.443 176.117 0.059 0.000 1.115 450 I CA 1.424 62.754 61.300 0.051 0.000 1.392 450 I CB -0.056 37.973 38.000 0.048 0.000 1.065 450 I HN 0.522 nan 8.210 nan 0.000 0.418 451 D N -0.176 120.273 120.400 0.080 0.000 2.194 451 D HA -0.059 4.586 4.640 0.009 0.000 0.204 451 D C 0.340 176.699 176.300 0.100 0.000 0.964 451 D CA 0.992 55.039 54.000 0.079 0.000 0.846 451 D CB 0.052 40.897 40.800 0.075 0.000 0.962 451 D HN 0.309 nan 8.370 nan 0.000 0.490 452 D N -1.121 119.361 120.400 0.137 0.000 2.365 452 D HA 0.111 4.756 4.640 0.009 0.000 0.235 452 D C -2.241 174.155 176.300 0.160 0.000 1.368 452 D CA -1.589 52.521 54.000 0.183 0.000 1.001 452 D CB 2.025 43.017 40.800 0.320 0.000 1.364 452 D HN -0.203 nan 8.370 nan 0.000 0.577 453 P HA -0.010 nan 4.420 nan 0.000 0.230 453 P C 0.830 178.084 177.300 -0.077 0.000 1.158 453 P CA 0.434 63.550 63.100 0.027 0.000 0.769 453 P CB 0.340 32.057 31.700 0.029 0.000 0.807 454 N N -1.311 117.301 118.700 -0.148 0.000 2.520 454 N HA -0.087 4.659 4.740 0.009 0.000 0.185 454 N C 0.342 175.425 175.510 -0.712 0.000 1.068 454 N CA 0.903 53.655 53.050 -0.497 0.000 0.911 454 N CB -0.184 37.934 38.487 -0.615 0.000 0.961 454 N HN 0.312 nan 8.380 nan 0.000 0.446 455 Y N 0.005 120.259 120.300 -0.076 0.000 2.654 455 Y HA 0.415 4.967 4.550 0.003 0.000 0.327 455 Y C 0.749 176.636 175.900 -0.022 0.000 1.122 455 Y CA -0.933 57.150 58.100 -0.029 0.000 1.227 455 Y CB 1.438 39.931 38.460 0.055 0.000 1.370 455 Y HN -0.187 nan 8.280 nan 0.000 0.528 456 S N -0.837 114.968 115.700 0.176 0.000 2.596 456 S HA 0.386 4.861 4.470 0.009 0.000 0.270 456 S C -1.480 173.136 174.600 0.026 0.000 1.155 456 S CA -1.254 56.979 58.200 0.054 0.000 0.827 456 S CB 1.241 64.426 63.200 -0.024 0.000 1.130 456 S HN 0.478 nan 8.310 nan 0.000 0.467 457 N N 2.143 120.762 118.700 -0.136 0.000 3.245 457 N HA 0.368 5.113 4.740 0.009 0.000 0.296 457 N C -0.506 174.737 175.510 -0.446 0.000 1.254 457 N CA -0.067 52.705 53.050 -0.464 0.000 1.190 457 N CB 0.000 38.059 38.487 -0.714 0.000 1.460 457 N HN 0.738 nan 8.380 nan 0.000 0.538 458 S N -0.194 115.411 115.700 -0.159 0.000 2.651 458 S HA 0.825 5.301 4.470 0.009 0.000 0.279 458 S C -1.038 173.575 174.600 0.021 0.000 1.148 458 S CA -0.883 57.157 58.200 -0.267 0.000 0.837 458 S CB 1.740 64.743 63.200 -0.328 0.000 1.138 458 S HN 0.289 nan 8.310 nan 0.000 0.478 459 Y N -1.706 118.565 120.300 -0.048 0.000 2.592 459 Y HA 0.809 5.363 4.550 0.007 0.000 0.334 459 Y C -1.876 173.963 175.900 -0.103 0.000 1.136 459 Y CA -1.060 57.083 58.100 0.071 0.000 1.042 459 Y CB 0.690 39.278 38.460 0.212 0.000 1.325 459 Y HN 0.547 nan 8.280 nan 0.000 0.457 460 D N 0.958 121.485 120.400 0.212 0.000 2.575 460 D HA 0.702 5.347 4.640 0.009 0.000 0.236 460 D C -1.233 175.182 176.300 0.192 0.000 1.075 460 D CA -0.483 53.556 54.000 0.064 0.000 0.860 460 D CB 2.771 43.567 40.800 -0.007 0.000 1.475 460 D HN 0.518 nan 8.370 nan 0.000 0.474 461 V N 1.975 121.862 119.914 -0.046 0.000 2.628 461 V HA 0.584 4.709 4.120 0.009 0.000 0.306 461 V C -0.821 175.083 176.094 -0.316 0.000 1.045 461 V CA -0.691 61.632 62.300 0.038 0.000 0.905 461 V CB 1.296 33.230 31.823 0.185 0.000 0.997 461 V HN 0.396 nan 8.190 nan 0.000 0.436 462 F N 2.285 122.148 119.950 -0.145 0.000 2.540 462 F HA 0.740 5.273 4.527 0.010 0.000 0.317 462 F C -0.258 175.485 175.800 -0.095 0.000 1.104 462 F CA -0.811 57.036 58.000 -0.255 0.000 0.913 462 F CB 2.308 40.864 39.000 -0.739 0.000 1.170 462 F HN 0.160 nan 8.300 nan 0.000 0.450 463 V N 2.923 122.918 119.914 0.135 0.000 2.531 463 V HA 0.476 4.601 4.120 0.009 0.000 0.301 463 V C -0.101 176.053 176.094 0.099 0.000 1.034 463 V CA -1.412 60.965 62.300 0.128 0.000 0.865 463 V CB 1.699 33.537 31.823 0.024 0.000 0.995 463 V HN 0.739 nan 8.190 nan 0.000 0.424 464 R N 3.054 123.623 120.500 0.117 0.000 3.333 464 R HA -0.200 4.145 4.340 0.009 0.000 0.256 464 R C 1.152 177.545 176.300 0.154 0.000 1.010 464 R CA 0.634 56.799 56.100 0.108 0.000 0.680 464 R CB -1.543 28.776 30.300 0.031 0.000 1.102 464 R HN 1.713 nan 8.270 nan 0.000 0.440 465 G N -0.311 108.633 108.800 0.239 0.000 2.203 465 G HA2 -0.352 3.613 3.960 0.009 0.000 0.263 465 G HA3 -0.352 3.613 3.960 0.009 0.000 0.263 465 G C -0.063 175.029 174.900 0.320 0.000 1.012 465 G CA 0.941 46.203 45.100 0.270 0.000 0.749 465 G HN 0.514 nan 8.290 nan 0.000 0.512 466 Q N -0.821 119.202 119.800 0.372 0.000 2.359 466 Q HA 0.386 4.732 4.340 0.009 0.000 0.274 466 Q C -0.468 175.638 176.000 0.177 0.000 1.074 466 Q CA -0.855 55.157 55.803 0.348 0.000 0.810 466 Q CB 2.063 30.886 28.738 0.142 0.000 1.342 466 Q HN 0.423 nan 8.270 nan 0.000 0.427 467 E N 2.360 122.537 120.200 -0.040 0.000 2.376 467 E HA 0.028 4.383 4.350 0.009 0.000 0.266 467 E C 0.316 176.765 176.600 -0.252 0.000 1.009 467 E CA 0.210 56.329 56.400 -0.468 0.000 0.902 467 E CB 0.491 29.972 29.700 -0.365 0.000 0.972 467 E HN 0.634 nan 8.360 nan 0.000 0.439 468 I N 0.816 121.230 120.570 -0.260 0.000 4.139 468 I HA 0.245 4.420 4.170 0.009 0.000 0.320 468 I C 0.566 176.613 176.117 -0.116 0.000 1.290 468 I CA -0.249 60.952 61.300 -0.166 0.000 1.253 468 I CB 0.951 38.872 38.000 -0.133 0.000 1.122 468 I HN 0.402 nan 8.210 nan 0.000 0.421 469 T N -1.435 113.053 114.554 -0.110 0.000 2.792 469 T HA 0.642 4.997 4.350 0.009 0.000 0.303 469 T C -0.893 173.779 174.700 -0.047 0.000 1.310 469 T CA -0.444 61.651 62.100 -0.009 0.000 1.007 469 T CB 2.006 70.970 68.868 0.160 0.000 1.335 469 T HN 0.136 nan 8.240 nan 0.000 0.504 470 S N -0.448 115.242 115.700 -0.017 0.000 2.546 470 S HA 0.850 5.325 4.470 0.009 0.000 0.272 470 S C -0.472 174.054 174.600 -0.123 0.000 1.140 470 S CA 0.140 58.270 58.200 -0.117 0.000 0.920 470 S CB 1.121 64.231 63.200 -0.151 0.000 1.083 470 S HN 1.643 nan 8.310 nan 0.000 0.476 471 G N 1.239 109.809 108.800 -0.385 0.000 2.608 471 G HA2 0.892 4.857 3.960 0.009 0.000 0.291 471 G HA3 0.892 4.857 3.960 0.009 0.000 0.291 471 G C -1.367 172.890 174.900 -1.071 0.000 1.425 471 G CA 0.001 44.809 45.100 -0.488 0.000 0.787 471 G HN 1.436 nan 8.290 nan 0.000 0.484 472 A N -0.548 121.929 122.820 -0.572 0.000 2.590 472 A HA 0.700 5.025 4.320 0.009 0.000 0.294 472 A C -0.648 176.882 177.584 -0.091 0.000 1.046 472 A CA -0.447 51.344 52.037 -0.410 0.000 0.684 472 A CB 1.363 20.183 19.000 -0.300 0.000 1.279 472 A HN 0.999 nan 8.150 nan 0.000 0.415 473 Q N 0.752 120.470 119.800 -0.137 0.000 2.364 473 Q HA 0.476 4.821 4.340 0.009 0.000 0.267 473 Q C -0.207 175.709 176.000 -0.140 0.000 0.999 473 Q CA 0.316 56.056 55.803 -0.106 0.000 0.886 473 Q CB 0.494 29.152 28.738 -0.134 0.000 1.243 473 Q HN 0.607 nan 8.270 nan 0.000 0.415 474 R N 2.714 123.092 120.500 -0.203 0.000 2.873 474 R HA 0.512 4.857 4.340 0.009 0.000 0.264 474 R C -0.720 175.471 176.300 -0.181 0.000 1.026 474 R CA -0.761 55.219 56.100 -0.201 0.000 1.002 474 R CB 1.352 31.503 30.300 -0.249 0.000 1.174 474 R HN 0.628 nan 8.270 nan 0.000 0.488 475 I N 3.739 124.220 120.570 -0.148 0.000 2.396 475 I HA 0.060 4.235 4.170 0.009 0.000 0.289 475 I C 1.077 177.015 176.117 -0.298 0.000 1.056 475 I CA 0.024 61.222 61.300 -0.169 0.000 1.365 475 I CB 0.632 38.539 38.000 -0.154 0.000 1.407 475 I HN 0.740 nan 8.210 nan 0.000 0.509 476 H N 2.840 121.813 119.070 -0.162 0.000 2.755 476 H HA 0.236 4.797 4.556 0.008 0.000 0.273 476 H C -0.433 174.859 175.328 -0.061 0.000 1.055 476 H CA -0.463 55.556 56.048 -0.050 0.000 1.191 476 H CB 0.060 29.995 29.762 0.287 0.000 1.536 476 H HN 0.490 nan 8.280 nan 0.000 0.529 477 D N 3.307 123.474 120.400 -0.388 0.000 2.274 477 D HA 0.156 4.801 4.640 0.009 0.000 0.239 477 D C -1.372 174.834 176.300 -0.156 0.000 1.104 477 D CA -2.323 51.553 54.000 -0.207 0.000 0.840 477 D CB 2.254 42.929 40.800 -0.208 0.000 1.100 477 D HN -0.031 nan 8.370 nan 0.000 0.477 478 P HA -0.124 nan 4.420 nan 0.000 0.216 478 P C 1.170 178.433 177.300 -0.061 0.000 1.153 478 P CA 1.300 64.342 63.100 -0.097 0.000 0.844 478 P CB 0.122 31.790 31.700 -0.054 0.000 0.787 479 E N 0.131 120.314 120.200 -0.027 0.000 2.038 479 E HA -0.227 4.128 4.350 0.009 0.000 0.195 479 E C 1.817 178.436 176.600 0.033 0.000 1.000 479 E CA 1.411 57.812 56.400 0.002 0.000 0.803 479 E CB -1.765 27.944 29.700 0.015 0.000 0.750 479 E HN 0.240 nan 8.360 nan 0.000 0.448 480 F N 0.416 120.301 119.950 -0.109 0.000 2.234 480 F HA 0.013 4.544 4.527 0.007 0.000 0.299 480 F C 2.171 177.909 175.800 -0.103 0.000 1.087 480 F CA 1.394 59.330 58.000 -0.107 0.000 1.340 480 F CB -0.163 38.756 39.000 -0.136 0.000 1.031 480 F HN 0.248 nan 8.300 nan 0.000 0.500 481 L N 0.234 121.371 121.223 -0.143 0.000 2.017 481 L HA -0.180 4.165 4.340 0.009 0.000 0.208 481 L C 2.345 179.150 176.870 -0.109 0.000 1.073 481 L CA 2.071 56.788 54.840 -0.205 0.000 0.745 481 L CB -0.931 40.967 42.059 -0.269 0.000 0.894 481 L HN 0.311 nan 8.230 nan 0.000 0.432 482 M N -0.467 119.087 119.600 -0.077 0.000 2.213 482 M HA -0.180 4.305 4.480 0.009 0.000 0.263 482 M C 2.366 178.610 176.300 -0.093 0.000 1.062 482 M CA 2.300 57.576 55.300 -0.041 0.000 1.105 482 M CB -0.207 32.376 32.600 -0.029 0.000 1.385 482 M HN 0.303 nan 8.290 nan 0.000 0.417 483 K N 0.290 120.595 120.400 -0.159 0.000 2.057 483 K HA -0.124 4.202 4.320 0.009 0.000 0.207 483 K C 1.847 178.302 176.600 -0.241 0.000 1.049 483 K CA 1.649 57.825 56.287 -0.185 0.000 0.931 483 K CB -0.920 31.472 32.500 -0.181 0.000 0.714 483 K HN 0.382 nan 8.250 nan 0.000 0.440 484 R N -0.226 120.055 120.500 -0.366 0.000 2.090 484 R HA -0.021 4.324 4.340 0.009 0.000 0.228 484 R C 2.545 178.797 176.300 -0.080 0.000 1.110 484 R CA 1.199 57.128 56.100 -0.286 0.000 0.973 484 R CB -1.515 28.549 30.300 -0.393 0.000 0.869 484 R HN 0.663 nan 8.270 nan 0.000 0.440 485 C N 0.658 119.970 119.300 0.020 0.000 2.425 485 C HA -0.041 4.424 4.460 0.009 0.000 0.277 485 C C 2.627 177.497 174.990 -0.201 0.000 1.280 485 C CA 0.466 59.441 59.018 -0.073 0.000 1.744 485 C CB -0.977 26.758 27.740 -0.009 0.000 1.989 485 C HN 0.379 nan 8.230 nan 0.000 0.491 486 I N 0.491 120.979 120.570 -0.137 0.000 2.286 486 I HA -0.122 4.053 4.170 0.009 0.000 0.245 486 I C 2.535 178.579 176.117 -0.121 0.000 1.104 486 I CA 1.538 62.762 61.300 -0.126 0.000 1.397 486 I CB -0.537 37.406 38.000 -0.096 0.000 1.072 486 I HN 0.376 nan 8.210 nan 0.000 0.417 487 E N 0.759 120.887 120.200 -0.120 0.000 2.204 487 E HA -0.181 4.174 4.350 0.009 0.000 0.195 487 E C 1.404 177.937 176.600 -0.110 0.000 0.990 487 E CA 0.774 57.109 56.400 -0.109 0.000 0.821 487 E CB 0.064 29.695 29.700 -0.116 0.000 0.750 487 E HN 0.320 nan 8.360 nan 0.000 0.477 488 K N -0.045 120.280 120.400 -0.125 0.000 2.437 488 K HA 0.077 4.402 4.320 0.009 0.000 0.198 488 K C 0.371 176.877 176.600 -0.156 0.000 1.024 488 K CA 0.419 56.629 56.287 -0.129 0.000 1.148 488 K CB 0.868 33.303 32.500 -0.109 0.000 0.860 488 K HN 0.188 nan 8.250 nan 0.000 0.515 489 G N 1.696 110.406 108.800 -0.150 0.000 2.367 489 G HA2 -0.222 3.743 3.960 0.009 0.000 0.295 489 G HA3 -0.222 3.743 3.960 0.009 0.000 0.295 489 G C -0.291 174.496 174.900 -0.188 0.000 1.019 489 G CA 0.013 45.028 45.100 -0.143 0.000 1.224 489 G HN 0.108 nan 8.290 nan 0.000 0.510 490 V N 0.794 120.560 119.914 -0.246 0.000 2.638 490 V HA 0.434 4.559 4.120 0.009 0.000 0.306 490 V C -0.154 175.790 176.094 -0.250 0.000 1.052 490 V CA -1.083 61.026 62.300 -0.318 0.000 0.885 490 V CB 2.077 33.539 31.823 -0.601 0.000 0.999 490 V HN 0.458 nan 8.190 nan 0.000 0.424 491 D N 6.851 127.138 120.400 -0.188 0.000 2.339 491 D HA 0.236 4.881 4.640 0.009 0.000 0.256 491 D C -1.194 175.038 176.300 -0.114 0.000 1.214 491 D CA -1.818 52.106 54.000 -0.126 0.000 0.877 491 D CB 1.943 42.688 40.800 -0.091 0.000 1.111 491 D HN 0.228 nan 8.370 nan 0.000 0.478 492 P HA -0.174 nan 4.420 nan 0.000 0.216 492 P C 1.045 178.344 177.300 -0.001 0.000 1.150 492 P CA 0.993 64.076 63.100 -0.029 0.000 0.837 492 P CB 0.140 31.831 31.700 -0.015 0.000 0.786 493 A N -0.149 122.663 122.820 -0.014 0.000 1.948 493 A HA -0.213 4.112 4.320 0.009 0.000 0.220 493 A C 2.420 180.006 177.584 0.003 0.000 1.177 493 A CA 2.498 54.534 52.037 -0.001 0.000 0.636 493 A CB -2.081 16.914 19.000 -0.009 0.000 0.815 493 A HN 0.183 nan 8.150 nan 0.000 0.449 494 T N -0.165 114.376 114.554 -0.021 0.000 2.778 494 T HA -0.079 4.276 4.350 0.009 0.000 0.269 494 T C 0.935 175.637 174.700 0.003 0.000 1.050 494 T CA 1.551 63.634 62.100 -0.027 0.000 1.137 494 T CB -0.444 68.379 68.868 -0.074 0.000 0.860 494 T HN 0.624 nan 8.240 nan 0.000 0.468 495 L N -0.791 120.456 121.223 0.041 0.000 2.861 495 L HA 0.565 4.910 4.340 0.009 0.000 0.290 495 L C 0.996 177.966 176.870 0.167 0.000 1.346 495 L CA -0.586 54.319 54.840 0.109 0.000 0.779 495 L CB 0.206 42.348 42.059 0.138 0.000 1.143 495 L HN -0.085 nan 8.230 nan 0.000 0.548 496 K N 1.083 121.546 120.400 0.106 0.000 1.987 496 K HA -0.195 4.130 4.320 0.009 0.000 0.216 496 K C 1.241 177.911 176.600 0.116 0.000 1.051 496 K CA 2.539 58.883 56.287 0.095 0.000 0.942 496 K CB 0.130 32.668 32.500 0.064 0.000 0.722 496 K HN 0.544 nan 8.250 nan 0.000 0.444 497 D N -0.466 120.000 120.400 0.111 0.000 2.158 497 D HA -0.218 4.427 4.640 0.009 0.000 0.197 497 D C 1.849 178.227 176.300 0.130 0.000 0.995 497 D CA 1.294 55.356 54.000 0.104 0.000 0.846 497 D CB -0.350 40.507 40.800 0.094 0.000 0.941 497 D HN 0.362 nan 8.370 nan 0.000 0.456 498 Y N 1.618 121.943 120.300 0.041 0.000 2.114 498 Y HA -0.163 4.392 4.550 0.008 0.000 0.284 498 Y C 2.299 178.335 175.900 0.227 0.000 1.143 498 Y CA 1.220 59.365 58.100 0.074 0.000 1.135 498 Y CB -0.503 38.017 38.460 0.099 0.000 0.980 498 Y HN -0.129 nan 8.280 nan 0.000 0.499 499 I N 0.372 121.054 120.570 0.186 0.000 2.226 499 I HA -0.284 3.891 4.170 0.009 0.000 0.245 499 I C 2.182 178.368 176.117 0.114 0.000 1.100 499 I CA 1.825 63.200 61.300 0.125 0.000 1.374 499 I CB -0.450 37.629 38.000 0.131 0.000 1.057 499 I HN 0.326 nan 8.210 nan 0.000 0.413 500 E N 0.441 120.674 120.200 0.055 0.000 2.268 500 E HA -0.169 4.187 4.350 0.009 0.000 0.195 500 E C 2.141 178.703 176.600 -0.063 0.000 0.995 500 E CA 1.365 57.758 56.400 -0.011 0.000 0.836 500 E CB -0.086 29.625 29.700 0.017 0.000 0.763 500 E HN 0.517 nan 8.360 nan 0.000 0.491 501 S N 0.057 115.704 115.700 -0.089 0.000 2.507 501 S HA -0.072 4.403 4.470 0.009 0.000 0.235 501 S C 1.234 175.640 174.600 -0.324 0.000 0.988 501 S CA 0.422 58.501 58.200 -0.201 0.000 0.944 501 S CB -0.282 62.734 63.200 -0.306 0.000 0.762 501 S HN 0.144 nan 8.310 nan 0.000 0.526 502 F N 1.335 121.187 119.950 -0.164 0.000 2.660 502 F HA 0.461 4.994 4.527 0.010 0.000 0.302 502 F C 2.149 177.834 175.800 -0.191 0.000 1.103 502 F CA -0.504 57.411 58.000 -0.140 0.000 1.340 502 F CB 0.077 38.993 39.000 -0.141 0.000 1.048 502 F HN 0.086 nan 8.300 nan 0.000 0.551 503 R N -0.753 119.604 120.500 -0.239 0.000 2.246 503 R HA 0.076 4.421 4.340 0.009 0.000 0.199 503 R C -0.083 175.886 176.300 -0.552 0.000 0.984 503 R CA 0.640 56.434 56.100 -0.510 0.000 1.015 503 R CB 0.029 29.715 30.300 -1.022 0.000 0.930 503 R HN 0.119 nan 8.270 nan 0.000 0.475 504 F N 0.733 120.681 119.950 -0.004 0.000 2.798 504 F HA 0.389 4.922 4.527 0.009 0.000 0.333 504 F C 0.452 176.214 175.800 -0.063 0.000 1.324 504 F CA -0.868 57.115 58.000 -0.029 0.000 1.183 504 F CB 0.963 39.945 39.000 -0.031 0.000 1.132 504 F HN 0.030 nan 8.300 nan 0.000 0.521 505 G N 0.786 109.608 108.800 0.036 0.000 3.153 505 G HA2 0.040 4.005 3.960 0.009 0.000 0.686 505 G HA3 0.040 4.005 3.960 0.009 0.000 0.686 505 G C -0.572 174.249 174.900 -0.131 0.000 0.995 505 G CA -0.625 44.430 45.100 -0.076 0.000 0.783 505 G HN 0.424 nan 8.290 nan 0.000 0.551 506 S N 1.467 117.084 115.700 -0.138 0.000 2.736 506 S HA 0.580 5.055 4.470 0.009 0.000 0.285 506 S C -0.192 174.377 174.600 -0.052 0.000 1.163 506 S CA -0.647 57.549 58.200 -0.008 0.000 1.025 506 S CB 0.531 63.885 63.200 0.258 0.000 1.030 506 S HN 0.688 nan 8.310 nan 0.000 0.486 507 W N 4.777 126.098 121.300 0.035 0.000 2.251 507 W HA 0.279 4.944 4.660 0.008 0.000 0.327 507 W C -2.378 174.078 176.519 -0.104 0.000 1.361 507 W CA -1.505 55.821 57.345 -0.032 0.000 1.234 507 W CB -0.282 29.162 29.460 -0.028 0.000 1.212 507 W HN 0.398 nan 8.180 nan 0.000 0.557 508 P HA -0.051 nan 4.420 nan 0.000 0.264 508 P C -0.462 176.941 177.300 0.173 0.000 1.193 508 P CA 0.777 63.709 63.100 -0.279 0.000 0.763 508 P CB 0.414 32.024 31.700 -0.149 0.000 0.810 509 H N 1.096 120.193 119.070 0.046 0.000 3.017 509 H HA 0.876 5.437 4.556 0.010 0.000 0.346 509 H C -1.641 173.773 175.328 0.144 0.000 1.286 509 H CA -1.313 54.804 56.048 0.114 0.000 1.120 509 H CB 1.279 31.122 29.762 0.134 0.000 1.860 509 H HN 0.484 nan 8.280 nan 0.000 0.542 510 A N 0.008 122.958 122.820 0.218 0.000 2.588 510 A HA 0.901 5.226 4.320 0.009 0.000 0.290 510 A C -0.461 177.271 177.584 0.246 0.000 1.136 510 A CA -0.274 51.876 52.037 0.190 0.000 0.681 510 A CB 1.670 20.825 19.000 0.259 0.000 1.282 510 A HN 1.435 nan 8.150 nan 0.000 0.421 511 G N -1.758 107.197 108.800 0.258 0.000 2.428 511 G HA2 0.538 4.503 3.960 0.009 0.000 0.305 511 G HA3 0.538 4.503 3.960 0.009 0.000 0.305 511 G C -1.616 173.438 174.900 0.256 0.000 1.260 511 G CA 0.347 45.601 45.100 0.256 0.000 0.853 511 G HN 1.632 nan 8.290 nan 0.000 0.480 512 C N -0.995 118.433 119.300 0.214 0.000 3.082 512 C HA 0.833 5.298 4.460 0.009 0.000 0.324 512 C C 0.199 175.284 174.990 0.158 0.000 1.210 512 C CA 0.278 59.422 59.018 0.209 0.000 1.366 512 C CB 1.274 29.165 27.740 0.252 0.000 1.756 512 C HN 1.463 nan 8.230 nan 0.000 0.485 513 G N 3.513 112.388 108.800 0.125 0.000 2.644 513 G HA2 0.692 4.657 3.960 0.009 0.000 0.300 513 G HA3 0.692 4.657 3.960 0.009 0.000 0.300 513 G C -1.042 173.919 174.900 0.103 0.000 1.395 513 G CA -0.198 44.968 45.100 0.111 0.000 0.964 513 G HN 0.697 nan 8.290 nan 0.000 0.511 514 I N 1.632 122.252 120.570 0.085 0.000 2.460 514 I HA 0.517 4.693 4.170 0.009 0.000 0.298 514 I C 0.806 176.942 176.117 0.032 0.000 0.989 514 I CA -1.030 60.301 61.300 0.051 0.000 1.173 514 I CB 2.369 40.392 38.000 0.039 0.000 1.338 514 I HN 0.480 nan 8.210 nan 0.000 0.456 515 G N 4.040 112.817 108.800 -0.038 0.000 2.319 515 G HA2 0.365 4.330 3.960 0.009 0.000 0.308 515 G HA3 0.365 4.330 3.960 0.009 0.000 0.308 515 G C 0.366 175.227 174.900 -0.065 0.000 1.117 515 G CA -0.381 44.673 45.100 -0.077 0.000 0.903 515 G HN 0.557 nan 8.290 nan 0.000 0.436 516 L N 2.872 124.088 121.223 -0.010 0.000 1.961 516 L HA -0.012 4.333 4.340 0.009 0.000 0.210 516 L C 2.573 179.405 176.870 -0.064 0.000 1.072 516 L CA 2.098 56.906 54.840 -0.055 0.000 0.749 516 L CB -0.684 41.352 42.059 -0.039 0.000 0.889 516 L HN 0.590 nan 8.230 nan 0.000 0.432 517 E N -0.532 119.644 120.200 -0.040 0.000 2.147 517 E HA -0.289 4.066 4.350 0.009 0.000 0.199 517 E C 2.320 178.843 176.600 -0.128 0.000 1.005 517 E CA 1.696 58.053 56.400 -0.073 0.000 0.810 517 E CB -0.227 29.445 29.700 -0.048 0.000 0.736 517 E HN 0.326 nan 8.360 nan 0.000 0.460 518 R N 0.255 120.659 120.500 -0.159 0.000 2.062 518 R HA 0.072 4.418 4.340 0.009 0.000 0.229 518 R C 2.240 178.465 176.300 -0.126 0.000 1.128 518 R CA 0.982 56.975 56.100 -0.179 0.000 0.960 518 R CB -0.436 29.725 30.300 -0.232 0.000 0.855 518 R HN 0.256 nan 8.270 nan 0.000 0.432 519 I N 0.056 120.567 120.570 -0.099 0.000 2.286 519 I HA -0.287 3.888 4.170 0.009 0.000 0.248 519 I C 2.057 178.155 176.117 -0.031 0.000 1.115 519 I CA 2.003 63.272 61.300 -0.053 0.000 1.392 519 I CB -0.208 37.772 38.000 -0.034 0.000 1.065 519 I HN 0.403 nan 8.210 nan 0.000 0.418 520 T N -0.387 114.121 114.554 -0.078 0.000 2.851 520 T HA -0.231 4.124 4.350 0.009 0.000 0.262 520 T C 2.015 176.648 174.700 -0.111 0.000 1.043 520 T CA 1.435 63.480 62.100 -0.091 0.000 1.140 520 T CB -0.246 68.529 68.868 -0.155 0.000 0.872 520 T HN 0.412 nan 8.240 nan 0.000 0.446 521 M N 0.251 119.764 119.600 -0.146 0.000 2.065 521 M HA -0.033 4.452 4.480 0.009 0.000 0.259 521 M C 2.116 178.316 176.300 -0.167 0.000 1.069 521 M CA 1.903 57.098 55.300 -0.175 0.000 1.110 521 M CB -0.315 32.186 32.600 -0.164 0.000 1.328 521 M HN 0.343 nan 8.290 nan 0.000 0.405 522 L N -1.079 120.071 121.223 -0.122 0.000 2.156 522 L HA -0.185 4.160 4.340 0.009 0.000 0.208 522 L C 2.503 179.287 176.870 -0.144 0.000 1.095 522 L CA 0.947 55.719 54.840 -0.113 0.000 0.770 522 L CB -0.869 41.147 42.059 -0.073 0.000 0.914 522 L HN 0.390 nan 8.230 nan 0.000 0.439 523 Y N 0.994 121.154 120.300 -0.233 0.000 2.128 523 Y HA -0.221 4.334 4.550 0.008 0.000 0.284 523 Y C 2.039 177.699 175.900 -0.399 0.000 1.154 523 Y CA 1.608 59.533 58.100 -0.292 0.000 1.149 523 Y CB -0.089 38.245 38.460 -0.211 0.000 0.976 523 Y HN 0.033 nan 8.280 nan 0.000 0.505 524 L N -0.361 120.572 121.223 -0.484 0.000 2.591 524 L HA 0.232 4.577 4.340 0.009 0.000 0.228 524 L C 1.620 177.952 176.870 -0.898 0.000 1.133 524 L CA 0.522 54.780 54.840 -0.970 0.000 0.880 524 L CB -0.585 41.099 42.059 -0.625 0.000 1.033 524 L HN 0.455 nan 8.230 nan 0.000 0.450 525 G N 1.252 109.769 108.800 -0.473 0.000 2.225 525 G HA2 -0.300 3.665 3.960 0.009 0.000 0.267 525 G HA3 -0.300 3.665 3.960 0.009 0.000 0.267 525 G C 0.236 175.019 174.900 -0.195 0.000 1.024 525 G CA 0.022 44.977 45.100 -0.242 0.000 0.784 525 G HN 0.356 nan 8.290 nan 0.000 0.507 526 I N 1.126 121.542 120.570 -0.256 0.000 2.441 526 I HA 0.197 4.372 4.170 0.009 0.000 0.287 526 I C -0.167 175.829 176.117 -0.201 0.000 1.049 526 I CA -2.097 59.041 61.300 -0.271 0.000 1.381 526 I CB 1.434 39.226 38.000 -0.347 0.000 1.409 526 I HN -0.037 nan 8.210 nan 0.000 0.523 527 P HA -0.056 nan 4.420 nan 0.000 0.222 527 P C 0.167 177.404 177.300 -0.105 0.000 1.157 527 P CA 0.766 63.801 63.100 -0.109 0.000 0.816 527 P CB 0.255 31.911 31.700 -0.074 0.000 0.813 528 N N 0.417 119.040 118.700 -0.130 0.000 2.422 528 N HA 0.125 4.871 4.740 0.009 0.000 0.266 528 N C 0.853 176.297 175.510 -0.111 0.000 1.007 528 N CA -0.440 52.551 53.050 -0.098 0.000 0.941 528 N CB 0.626 39.065 38.487 -0.082 0.000 1.115 528 N HN -0.153 nan 8.380 nan 0.000 0.492 529 I N 3.491 124.006 120.570 -0.093 0.000 2.567 529 I HA -0.144 4.031 4.170 0.009 0.000 0.257 529 I C 1.839 177.921 176.117 -0.059 0.000 1.184 529 I CA 0.938 62.180 61.300 -0.097 0.000 1.451 529 I CB 0.199 38.133 38.000 -0.111 0.000 1.089 529 I HN 0.532 nan 8.210 nan 0.000 0.441 530 R N 0.405 120.886 120.500 -0.033 0.000 2.189 530 R HA -0.107 4.238 4.340 0.009 0.000 0.223 530 R C 1.927 178.234 176.300 0.011 0.000 1.092 530 R CA 0.834 56.937 56.100 0.005 0.000 0.989 530 R CB -0.064 30.246 30.300 0.017 0.000 0.876 530 R HN 0.349 nan 8.270 nan 0.000 0.457 531 K N -0.092 120.281 120.400 -0.045 0.000 2.439 531 K HA -0.008 4.317 4.320 0.009 0.000 0.197 531 K C 1.016 177.556 176.600 -0.100 0.000 1.041 531 K CA 0.604 56.854 56.287 -0.062 0.000 0.970 531 K CB 0.480 32.875 32.500 -0.174 0.000 0.773 531 K HN -0.001 nan 8.250 nan 0.000 0.479 532 V N 1.107 120.958 119.914 -0.105 0.000 3.276 532 V HA -0.002 4.123 4.120 0.009 0.000 0.319 532 V C 0.120 176.241 176.094 0.045 0.000 1.427 532 V CA 0.152 62.330 62.300 -0.204 0.000 1.102 532 V CB 0.887 32.577 31.823 -0.222 0.000 1.020 532 V HN 0.266 nan 8.190 nan 0.000 0.456 533 T N -2.412 112.251 114.554 0.181 0.000 2.829 533 T HA 0.459 4.814 4.350 0.009 0.000 0.280 533 T C 0.571 175.378 174.700 0.178 0.000 0.999 533 T CA -0.415 61.814 62.100 0.214 0.000 0.983 533 T CB 2.276 71.208 68.868 0.107 0.000 0.968 533 T HN -0.064 nan 8.240 nan 0.000 0.446 534 L N 2.531 123.710 121.223 -0.073 0.000 2.023 534 L HA 0.425 4.770 4.340 0.009 0.000 0.205 534 L C 0.108 176.511 176.870 -0.778 0.000 1.073 534 L CA 1.580 55.978 54.840 -0.737 0.000 0.745 534 L CB -0.391 41.174 42.059 -0.823 0.000 0.900 534 L HN 0.787 nan 8.230 nan 0.000 0.435 535 F N 0.513 120.422 119.950 -0.069 0.000 2.451 535 F HA 0.415 4.947 4.527 0.009 0.000 0.367 535 F C -2.069 173.737 175.800 0.010 0.000 1.100 535 F CA -2.707 55.273 58.000 -0.033 0.000 1.171 535 F CB -0.150 38.826 39.000 -0.039 0.000 1.405 535 F HN -0.092 nan 8.300 nan 0.000 0.482 536 P HA -0.018 nan 4.420 nan 0.000 0.260 536 P C -0.115 177.255 177.300 0.116 0.000 1.172 536 P CA 0.340 63.504 63.100 0.106 0.000 0.760 536 P CB 0.526 32.275 31.700 0.081 0.000 0.773 537 R N 3.377 123.944 120.500 0.112 0.000 2.534 537 R HA 0.542 4.887 4.340 0.009 0.000 0.301 537 R C -0.315 176.048 176.300 0.104 0.000 0.961 537 R CA -0.514 55.652 56.100 0.111 0.000 0.871 537 R CB 1.819 32.194 30.300 0.125 0.000 1.170 537 R HN 0.598 nan 8.270 nan 0.000 0.446 538 D N 1.316 121.772 120.400 0.094 0.000 2.725 538 D HA 0.245 4.890 4.640 0.009 0.000 0.292 538 D C -2.411 173.935 176.300 0.076 0.000 1.288 538 D CA -1.176 52.878 54.000 0.090 0.000 0.784 538 D CB 0.822 41.671 40.800 0.081 0.000 1.308 538 D HN 0.069 nan 8.370 nan 0.000 0.429 539 P HA 0.105 nan 4.420 nan 0.000 0.221 539 P C 1.383 178.711 177.300 0.047 0.000 1.150 539 P CA 1.050 64.184 63.100 0.057 0.000 0.800 539 P CB -0.049 31.683 31.700 0.054 0.000 0.787 540 I N -5.177 115.422 120.570 0.047 0.000 3.419 540 I HA 0.214 4.389 4.170 0.009 0.000 0.286 540 I C 1.035 177.176 176.117 0.041 0.000 1.268 540 I CA 0.062 61.386 61.300 0.040 0.000 1.414 540 I CB -0.446 37.577 38.000 0.038 0.000 1.074 540 I HN -0.304 nan 8.210 nan 0.000 0.457 541 R N 1.537 122.067 120.500 0.049 0.000 2.576 541 R HA 0.601 4.946 4.340 0.009 0.000 0.283 541 R C -0.325 176.009 176.300 0.056 0.000 1.493 541 R CA -0.412 55.718 56.100 0.051 0.000 1.170 541 R CB -0.167 30.167 30.300 0.057 0.000 1.189 541 R HN 0.343 nan 8.270 nan 0.000 0.542 542 L N -0.204 121.047 121.223 0.046 0.000 2.286 542 L HA 0.228 4.573 4.340 0.009 0.000 0.203 542 L C -0.150 176.741 176.870 0.035 0.000 1.068 542 L CA 0.253 55.118 54.840 0.042 0.000 0.811 542 L CB 0.414 42.491 42.059 0.030 0.000 0.989 542 L HN 0.627 nan 8.230 nan 0.000 0.467 543 N N 1.698 120.415 118.700 0.029 0.000 2.475 543 N HA 0.150 4.895 4.740 0.009 0.000 0.267 543 N C -2.158 173.379 175.510 0.046 0.000 1.169 543 N CA -0.942 52.123 53.050 0.025 0.000 0.947 543 N CB 0.264 38.762 38.487 0.018 0.000 1.061 543 N HN 0.157 nan 8.380 nan 0.000 0.466 544 P HA 0.000 nan 4.420 nan 0.000 0.216 544 P CA 0.000 63.120 63.100 0.034 0.000 0.800 544 P CB 0.000 31.756 31.700 0.093 0.000 0.726