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 1rer_1_B DATA FIRST_RESID 1 DATA SEQUENCE YEHSTVMPNV VGFPYKAHIE RPGYSPLTLQ MQVVETSLEP TLNLEYITcE DATA SEQUENCE YKTVVPSPYV KccGASEcST KEKPDYQcKV YTGVYPFMWG GAYcFcDSEN DATA SEQUENCE TQLSEAYVDR SDVcRHDHAS AYKAHTASLK AKVRVMYGNV NQTVDVYVNG DATA SEQUENCE DHAVTIGGTQ FIFGPLSSAW TPFDNKIVVY KDEVFNQDFP PYGSGQPGRF DATA SEQUENCE GDIQSRTVES NDLYANTALK LARPSPGMVH VPYTQTPSGF KYWLKEKGTA DATA SEQUENCE LNTKAPFGcQ IKTNPVRAMN cAVGNIPVSM NLPDSAFTRI VEAPTIIDLT DATA SEQUENCE cTVATcTHSS DFGGVLTLTY KTNKNGDcSV HSHSNVATLQ EATAKVKTAG DATA SEQUENCE KVTLHFSTAS ASPSFVVSLc SARATcSASc EPPKDHIVPY A 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 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.898 175.900 -0.004 0.000 1.272 1 Y CA 0.000 58.107 58.100 0.011 0.000 1.940 1 Y CB 0.000 38.477 38.460 0.027 0.000 1.050 2 E N 2.803 123.070 120.200 0.111 0.000 2.294 2 E HA 0.207 4.557 4.350 0.000 0.000 0.272 2 E C -2.073 174.544 176.600 0.028 0.000 0.896 2 E CA -0.643 55.773 56.400 0.028 0.000 0.802 2 E CB 1.242 30.927 29.700 -0.025 0.000 1.267 2 E HN 0.743 nan 8.360 nan 0.000 0.406 3 H N 1.892 120.878 119.070 -0.139 0.000 2.466 3 H HA 0.480 5.037 4.556 0.000 0.000 0.338 3 H C -1.360 173.784 175.328 -0.307 0.000 1.091 3 H CA -0.160 55.746 56.048 -0.237 0.000 1.207 3 H CB 1.671 31.205 29.762 -0.380 0.000 1.466 3 H HN 0.249 nan 8.280 nan 0.000 0.493 4 S N 3.404 118.680 115.700 -0.706 0.000 2.549 4 S HA 0.779 5.249 4.470 0.000 0.000 0.297 4 S C -0.791 173.340 174.600 -0.781 0.000 1.115 4 S CA -0.196 57.628 58.200 -0.628 0.000 1.059 4 S CB 0.745 63.761 63.200 -0.307 0.000 1.046 4 S HN 0.870 nan 8.310 nan 0.000 0.506 5 T N 1.335 115.552 114.554 -0.561 0.000 2.645 5 T HA 0.656 5.006 4.350 0.000 0.000 0.300 5 T C -1.443 173.085 174.700 -0.286 0.000 1.210 5 T CA -0.556 61.304 62.100 -0.400 0.000 1.034 5 T CB 1.232 69.843 68.868 -0.430 0.000 1.537 5 T HN 0.841 nan 8.240 nan 0.000 0.492 6 V N 2.184 121.964 119.914 -0.225 0.000 2.823 6 V HA 0.652 4.772 4.120 0.000 0.000 0.296 6 V C -1.732 174.285 176.094 -0.127 0.000 1.250 6 V CA -0.850 61.349 62.300 -0.167 0.000 0.939 6 V CB 1.553 33.320 31.823 -0.093 0.000 1.062 6 V HN 0.958 nan 8.190 nan 0.000 0.433 7 M N 6.969 126.492 119.600 -0.128 0.000 2.644 7 M HA 0.807 5.287 4.480 0.000 0.000 0.316 7 M C -2.819 173.519 176.300 0.063 0.000 1.200 7 M CA -1.998 53.296 55.300 -0.011 0.000 0.944 7 M CB 2.247 34.811 32.600 -0.059 0.000 1.691 7 M HN 0.407 nan 8.290 nan 0.000 0.471 8 P HA 0.098 nan 4.420 nan 0.000 0.275 8 P C -1.052 176.302 177.300 0.091 0.000 1.228 8 P CA -0.048 63.113 63.100 0.101 0.000 0.786 8 P CB 0.421 32.196 31.700 0.126 0.000 0.927 9 N N 2.042 120.762 118.700 0.033 0.000 3.052 9 N HA 0.170 4.910 4.740 0.000 0.000 0.302 9 N C -0.611 174.909 175.510 0.018 0.000 1.332 9 N CA -0.407 52.656 53.050 0.021 0.000 1.129 9 N CB -0.803 37.677 38.487 -0.012 0.000 1.436 9 N HN 0.171 nan 8.380 nan 0.000 0.536 10 V N -1.307 118.643 119.914 0.061 0.000 2.487 10 V HA 0.543 4.664 4.120 0.000 0.000 0.298 10 V C 0.036 176.183 176.094 0.088 0.000 1.028 10 V CA -1.082 61.253 62.300 0.059 0.000 0.860 10 V CB 1.388 33.248 31.823 0.062 0.000 0.991 10 V HN -0.137 nan 8.190 nan 0.000 0.427 11 V N 6.544 126.490 119.914 0.054 0.000 2.421 11 V HA 0.638 4.758 4.120 0.000 0.000 0.271 11 V C 1.413 177.546 176.094 0.065 0.000 1.031 11 V CA 1.572 63.901 62.300 0.050 0.000 1.032 11 V CB -0.476 31.362 31.823 0.024 0.000 1.009 11 V HN 1.658 nan 8.190 nan 0.000 0.477 12 G N 5.389 114.236 108.800 0.078 0.000 2.163 12 G HA2 -0.192 3.768 3.960 0.000 0.000 0.207 12 G HA3 -0.192 3.768 3.960 0.000 0.000 0.207 12 G C 0.038 174.999 174.900 0.102 0.000 2.263 12 G CA -0.164 44.983 45.100 0.079 0.000 1.616 12 G HN 0.692 nan 8.290 nan 0.000 0.521 13 F N 6.710 126.678 119.950 0.029 0.000 2.514 13 F HA 0.400 4.927 4.527 0.000 0.000 0.399 13 F C -0.872 174.970 175.800 0.071 0.000 1.011 13 F CA -0.313 57.714 58.000 0.044 0.000 1.109 13 F CB 0.523 39.550 39.000 0.044 0.000 0.980 13 F HN 0.285 nan 8.300 nan 0.000 0.538 14 P HA 0.160 nan 4.420 nan 0.000 0.284 14 P C -1.927 175.202 177.300 -0.285 0.000 1.292 14 P CA -0.360 62.592 63.100 -0.247 0.000 0.800 14 P CB 1.201 32.795 31.700 -0.175 0.000 1.188 15 Y N 0.072 120.296 120.300 -0.127 0.000 2.350 15 Y HA 0.545 5.095 4.550 0.000 0.000 0.338 15 Y C -0.536 175.362 175.900 -0.004 0.000 0.961 15 Y CA -0.650 57.437 58.100 -0.023 0.000 1.100 15 Y CB 1.629 40.145 38.460 0.092 0.000 1.179 15 Y HN 0.210 nan 8.280 nan 0.000 0.454 16 K N 5.138 125.225 120.400 -0.522 0.000 2.579 16 K HA 0.805 5.125 4.320 0.000 0.000 0.250 16 K C -1.564 174.772 176.600 -0.440 0.000 0.952 16 K CA -0.559 55.512 56.287 -0.359 0.000 0.857 16 K CB 1.094 33.475 32.500 -0.199 0.000 1.123 16 K HN 0.767 nan 8.250 nan 0.000 0.433 17 A N 2.557 125.157 122.820 -0.366 0.000 2.330 17 A HA 0.415 4.735 4.320 0.000 0.000 0.329 17 A C -1.241 176.229 177.584 -0.188 0.000 1.135 17 A CA -0.577 51.300 52.037 -0.267 0.000 0.817 17 A CB 0.859 19.724 19.000 -0.225 0.000 1.269 17 A HN 0.810 nan 8.150 nan 0.000 0.469 18 H N 2.637 121.547 119.070 -0.266 0.000 2.632 18 H HA 0.336 4.892 4.556 0.000 0.000 0.258 18 H C -0.891 174.267 175.328 -0.285 0.000 1.278 18 H CA -0.229 55.681 56.048 -0.230 0.000 1.352 18 H CB 0.168 29.837 29.762 -0.155 0.000 1.418 18 H HN 0.541 nan 8.280 nan 0.000 0.513 19 I N 4.085 124.387 120.570 -0.446 0.000 2.471 19 I HA -0.013 4.157 4.170 0.000 0.000 0.294 19 I C 0.524 176.466 176.117 -0.292 0.000 1.123 19 I CA 0.442 61.493 61.300 -0.414 0.000 1.336 19 I CB 0.242 37.991 38.000 -0.418 0.000 1.430 19 I HN 0.377 nan 8.210 nan 0.000 0.533 20 E N 7.423 127.528 120.200 -0.158 0.000 2.127 20 E HA 0.092 4.442 4.350 0.000 0.000 0.262 20 E C 0.007 176.562 176.600 -0.075 0.000 1.144 20 E CA -0.496 55.845 56.400 -0.098 0.000 1.144 20 E CB 0.231 29.935 29.700 0.006 0.000 1.297 20 E HN 0.522 nan 8.360 nan 0.000 0.469 21 R N 1.034 121.473 120.500 -0.101 0.000 2.343 21 R HA 0.181 4.521 4.340 0.000 0.000 0.326 21 R C -2.340 173.944 176.300 -0.027 0.000 1.055 21 R CA -1.454 54.610 56.100 -0.061 0.000 0.961 21 R CB -0.293 29.971 30.300 -0.061 0.000 0.978 21 R HN -0.145 nan 8.270 nan 0.000 0.443 22 P HA 0.007 nan 4.420 nan 0.000 0.252 22 P C 0.040 177.376 177.300 0.059 0.000 1.183 22 P CA 0.589 63.701 63.100 0.020 0.000 0.973 22 P CB 0.892 32.598 31.700 0.010 0.000 0.990 23 G N 1.809 110.681 108.800 0.121 0.000 4.315 23 G HA2 0.162 4.123 3.960 0.000 0.000 0.190 23 G HA3 0.162 4.123 3.960 0.000 0.000 0.190 23 G C -0.232 174.878 174.900 0.351 0.000 1.222 23 G CA 0.185 45.421 45.100 0.227 0.000 1.019 23 G HN 0.512 nan 8.290 nan 0.000 0.362 24 Y N -0.328 119.953 120.300 -0.032 0.000 2.204 24 Y HA 0.532 5.082 4.550 0.000 0.000 0.225 24 Y C 0.454 176.328 175.900 -0.043 0.000 1.803 24 Y CA -0.121 57.960 58.100 -0.032 0.000 1.003 24 Y CB -0.039 38.404 38.460 -0.028 0.000 3.850 24 Y HN 0.413 nan 8.280 nan 0.000 0.256 25 S N 4.580 120.158 115.700 -0.204 0.000 2.673 25 S HA 0.149 4.619 4.470 0.000 0.000 0.308 25 S C -2.280 172.062 174.600 -0.430 0.000 1.246 25 S CA -0.771 57.243 58.200 -0.310 0.000 1.077 25 S CB -0.302 62.725 63.200 -0.289 0.000 0.814 25 S HN 0.448 nan 8.310 nan 0.000 0.503 26 P HA 0.265 nan 4.420 nan 0.000 0.276 26 P C -0.530 176.524 177.300 -0.410 0.000 1.235 26 P CA -0.464 62.445 63.100 -0.318 0.000 0.772 26 P CB 0.601 32.168 31.700 -0.222 0.000 0.871 27 L N 3.222 124.171 121.223 -0.457 0.000 2.357 27 L HA 0.377 4.717 4.340 0.000 0.000 0.273 27 L C 0.732 177.297 176.870 -0.508 0.000 1.080 27 L CA -0.308 54.244 54.840 -0.479 0.000 0.803 27 L CB 0.979 42.710 42.059 -0.548 0.000 1.174 27 L HN 0.396 nan 8.230 nan 0.000 0.443 28 T N 1.413 115.726 114.554 -0.401 0.000 3.053 28 T HA 0.368 4.718 4.350 0.000 0.000 0.363 28 T C -0.419 174.176 174.700 -0.176 0.000 1.239 28 T CA -0.574 61.342 62.100 -0.306 0.000 1.071 28 T CB 0.772 69.510 68.868 -0.216 0.000 1.089 28 T HN 0.234 nan 8.240 nan 0.000 0.527 29 L N 2.298 123.448 121.223 -0.121 0.000 2.397 29 L HA 0.532 4.872 4.340 0.000 0.000 0.271 29 L C -0.084 176.847 176.870 0.102 0.000 1.148 29 L CA 0.371 55.272 54.840 0.101 0.000 0.825 29 L CB 0.834 43.052 42.059 0.265 0.000 1.117 29 L HN 0.815 nan 8.230 nan 0.000 0.456 30 Q N 6.398 126.303 119.800 0.175 0.000 2.371 30 Q HA 0.462 4.802 4.340 0.000 0.000 0.244 30 Q C -1.916 174.204 176.000 0.199 0.000 0.882 30 Q CA -0.516 55.376 55.803 0.147 0.000 0.866 30 Q CB 1.242 30.006 28.738 0.043 0.000 1.399 30 Q HN 0.834 nan 8.270 nan 0.000 0.432 31 M N 1.951 121.728 119.600 0.295 0.000 2.326 31 M HA 0.597 5.077 4.480 0.000 0.000 0.306 31 M C -1.361 175.066 176.300 0.212 0.000 1.054 31 M CA -0.771 54.679 55.300 0.250 0.000 0.922 31 M CB 2.097 34.891 32.600 0.323 0.000 1.632 31 M HN 0.601 nan 8.290 nan 0.000 0.436 32 Q N 1.574 121.456 119.800 0.136 0.000 2.416 32 Q HA 0.772 5.112 4.340 0.000 0.000 0.281 32 Q C -1.645 174.402 176.000 0.077 0.000 1.067 32 Q CA -1.167 54.700 55.803 0.108 0.000 0.809 32 Q CB 2.346 31.122 28.738 0.063 0.000 1.418 32 Q HN 0.623 nan 8.270 nan 0.000 0.411 33 V N 1.847 121.807 119.914 0.076 0.000 2.775 33 V HA 0.154 4.274 4.120 0.000 0.000 0.299 33 V C 0.925 177.033 176.094 0.024 0.000 1.062 33 V CA 0.165 62.489 62.300 0.041 0.000 1.063 33 V CB 1.165 33.014 31.823 0.044 0.000 0.994 33 V HN 0.824 nan 8.190 nan 0.000 0.483 34 V N 0.159 120.071 119.914 -0.002 0.000 3.502 34 V HA 0.541 4.661 4.120 0.000 0.000 0.288 34 V C 0.185 176.270 176.094 -0.014 0.000 1.461 34 V CA 0.359 62.655 62.300 -0.006 0.000 1.029 34 V CB 0.062 31.876 31.823 -0.015 0.000 0.843 34 V HN 0.893 nan 8.190 nan 0.000 0.438 35 E N -0.936 119.249 120.200 -0.025 0.000 2.416 35 E HA 0.608 4.958 4.350 0.000 0.000 0.280 35 E C -1.602 174.974 176.600 -0.039 0.000 1.055 35 E CA -0.361 56.021 56.400 -0.030 0.000 0.825 35 E CB 2.355 32.032 29.700 -0.039 0.000 1.312 35 E HN 0.142 nan 8.360 nan 0.000 0.452 36 T N 1.068 115.602 114.554 -0.033 0.000 3.395 36 T HA 0.334 4.685 4.350 0.000 0.000 0.330 36 T C -1.757 172.928 174.700 -0.025 0.000 1.076 36 T CA -0.477 61.601 62.100 -0.037 0.000 1.070 36 T CB 1.457 70.315 68.868 -0.018 0.000 1.119 36 T HN 0.205 nan 8.240 nan 0.000 0.462 37 S N 3.499 119.176 115.700 -0.039 0.000 2.596 37 S HA 0.685 5.155 4.470 0.000 0.000 0.318 37 S C -0.866 173.737 174.600 0.006 0.000 1.097 37 S CA -0.629 57.563 58.200 -0.013 0.000 1.080 37 S CB 0.385 63.571 63.200 -0.023 0.000 0.991 37 S HN 0.663 nan 8.310 nan 0.000 0.471 38 L N 4.987 126.234 121.223 0.040 0.000 2.324 38 L HA 0.620 4.960 4.340 0.000 0.000 0.274 38 L C -1.105 175.832 176.870 0.111 0.000 1.012 38 L CA -0.381 54.498 54.840 0.064 0.000 0.859 38 L CB 0.764 42.857 42.059 0.057 0.000 1.224 38 L HN 0.506 nan 8.230 nan 0.000 0.429 39 E N 6.518 126.773 120.200 0.091 0.000 2.197 39 E HA 0.480 4.830 4.350 0.000 0.000 0.281 39 E C -2.432 174.214 176.600 0.077 0.000 0.995 39 E CA -1.754 54.698 56.400 0.088 0.000 0.808 39 E CB 0.935 30.663 29.700 0.047 0.000 1.093 39 E HN 0.360 nan 8.360 nan 0.000 0.394 40 P HA 0.212 nan 4.420 nan 0.000 0.284 40 P C -0.645 176.636 177.300 -0.032 0.000 1.287 40 P CA -0.761 62.350 63.100 0.018 0.000 0.824 40 P CB 0.933 32.617 31.700 -0.027 0.000 1.180 41 T N 1.282 115.828 114.554 -0.013 0.000 3.281 41 T HA 0.347 4.697 4.350 0.000 0.000 0.359 41 T C 0.373 175.041 174.700 -0.053 0.000 1.459 41 T CA -0.350 61.742 62.100 -0.013 0.000 1.114 41 T CB -1.008 67.890 68.868 0.050 0.000 1.162 41 T HN 0.153 nan 8.240 nan 0.000 0.665 42 L N 3.126 124.266 121.223 -0.138 0.000 2.499 42 L HA 0.231 4.571 4.340 0.000 0.000 0.273 42 L C 1.088 177.966 176.870 0.013 0.000 1.195 42 L CA -0.192 54.551 54.840 -0.161 0.000 0.882 42 L CB 0.168 41.905 42.059 -0.538 0.000 1.133 42 L HN 0.476 nan 8.230 nan 0.000 0.483 43 N N 4.468 123.233 118.700 0.109 0.000 2.776 43 N HA 0.109 4.850 4.740 0.000 0.000 0.245 43 N C -0.772 174.841 175.510 0.171 0.000 1.121 43 N CA -0.743 52.384 53.050 0.128 0.000 0.852 43 N CB 0.985 39.528 38.487 0.094 0.000 1.142 43 N HN 0.445 nan 8.380 nan 0.000 0.514 44 L N 2.701 124.073 121.223 0.249 0.000 2.737 44 L HA -0.084 4.256 4.340 0.000 0.000 0.279 44 L C 1.297 178.117 176.870 -0.083 0.000 1.200 44 L CA 0.884 55.730 54.840 0.009 0.000 0.952 44 L CB 0.503 42.548 42.059 -0.023 0.000 1.240 44 L HN 0.541 nan 8.230 nan 0.000 0.486 45 E N 4.155 124.236 120.200 -0.197 0.000 2.099 45 E HA 0.121 4.471 4.350 0.000 0.000 0.191 45 E C -0.959 175.607 176.600 -0.058 0.000 0.962 45 E CA 1.399 57.742 56.400 -0.095 0.000 0.826 45 E CB 0.273 29.958 29.700 -0.026 0.000 0.788 45 E HN 0.699 nan 8.360 nan 0.000 0.461 46 Y N -1.562 118.629 120.300 -0.181 0.000 2.774 46 Y HA 0.397 4.947 4.550 0.000 0.000 0.346 46 Y C -1.260 174.528 175.900 -0.188 0.000 1.222 46 Y CA -2.028 55.999 58.100 -0.122 0.000 1.088 46 Y CB 0.488 38.983 38.460 0.058 0.000 1.354 46 Y HN -0.095 nan 8.280 nan 0.000 0.455 47 I N 0.594 121.307 120.570 0.240 0.000 2.785 47 I HA 0.885 5.055 4.170 0.000 0.000 0.302 47 I C -1.325 174.867 176.117 0.126 0.000 1.069 47 I CA -0.602 60.767 61.300 0.115 0.000 1.045 47 I CB 1.869 39.904 38.000 0.059 0.000 1.236 47 I HN 0.920 nan 8.210 nan 0.000 0.429 48 T N 4.355 118.892 114.554 -0.029 0.000 2.901 48 T HA 0.885 5.235 4.350 0.000 0.000 0.293 48 T C -0.799 173.665 174.700 -0.393 0.000 1.084 48 T CA -0.134 61.843 62.100 -0.205 0.000 1.008 48 T CB 0.998 69.639 68.868 -0.378 0.000 1.170 48 T HN 1.151 nan 8.240 nan 0.000 0.509 49 c N 0.714 118.983 118.600 -0.552 0.000 3.216 49 c HA 0.600 5.170 4.570 0.000 0.000 0.346 49 c C -0.579 173.150 174.090 -0.602 0.000 1.384 49 c CA -1.339 54.353 56.329 -1.060 0.000 1.208 49 c CB 0.252 42.407 42.510 -0.591 0.000 1.483 49 c HN 0.940 nan 8.230 nan 0.000 0.453 50 E N 0.985 120.868 120.200 -0.528 0.000 2.502 50 E HA 0.272 4.622 4.350 0.000 0.000 0.261 50 E C -0.593 175.924 176.600 -0.138 0.000 0.974 50 E CA 0.588 56.868 56.400 -0.199 0.000 0.936 50 E CB 0.245 29.878 29.700 -0.111 0.000 0.926 50 E HN 0.627 nan 8.360 nan 0.000 0.459 51 Y N 0.978 121.241 120.300 -0.062 0.000 2.458 51 Y HA 0.511 5.061 4.550 0.000 0.000 0.322 51 Y C -0.293 175.582 175.900 -0.041 0.000 1.259 51 Y CA -1.432 56.628 58.100 -0.067 0.000 1.302 51 Y CB 0.772 39.189 38.460 -0.071 0.000 1.314 51 Y HN 0.278 nan 8.280 nan 0.000 0.509 52 K N 1.172 121.790 120.400 0.363 0.000 2.507 52 K HA 0.409 4.729 4.320 0.000 0.000 0.252 52 K C -1.370 175.336 176.600 0.177 0.000 0.943 52 K CA -0.512 55.910 56.287 0.226 0.000 0.808 52 K CB 1.472 34.022 32.500 0.084 0.000 1.142 52 K HN 0.940 nan 8.250 nan 0.000 0.426 53 T N 1.839 116.485 114.554 0.154 0.000 2.910 53 T HA 0.297 4.647 4.350 0.000 0.000 0.293 53 T C -0.508 174.107 174.700 -0.142 0.000 1.015 53 T CA -0.501 61.572 62.100 -0.045 0.000 1.094 53 T CB 1.343 70.188 68.868 -0.039 0.000 0.968 53 T HN 0.304 nan 8.240 nan 0.000 0.521 54 V N 2.734 122.454 119.914 -0.323 0.000 2.532 54 V HA 0.480 4.601 4.120 0.000 0.000 0.294 54 V C -0.787 174.982 176.094 -0.542 0.000 1.036 54 V CA -0.746 61.291 62.300 -0.438 0.000 0.876 54 V CB 1.863 33.306 31.823 -0.632 0.000 1.012 54 V HN 0.703 nan 8.190 nan 0.000 0.432 55 V N 8.452 128.172 119.914 -0.324 0.000 2.443 55 V HA 0.709 4.829 4.120 0.000 0.000 0.293 55 V C -1.893 174.124 176.094 -0.128 0.000 1.021 55 V CA -1.389 60.770 62.300 -0.234 0.000 0.848 55 V CB 2.191 33.918 31.823 -0.161 0.000 0.998 55 V HN 0.842 nan 8.190 nan 0.000 0.424 56 P HA 0.335 nan 4.420 nan 0.000 0.286 56 P C -0.177 177.129 177.300 0.010 0.000 1.293 56 P CA -0.325 62.766 63.100 -0.016 0.000 0.770 56 P CB 0.596 32.322 31.700 0.044 0.000 1.206 57 S N 0.700 116.403 115.700 0.005 0.000 2.549 57 S HA 0.247 4.717 4.470 0.000 0.000 0.283 57 S C -1.966 172.633 174.600 -0.001 0.000 1.320 57 S CA -0.459 57.727 58.200 -0.023 0.000 1.058 57 S CB -0.801 62.355 63.200 -0.072 0.000 0.882 57 S HN 0.385 nan 8.310 nan 0.000 0.498 58 P HA 0.249 nan 4.420 nan 0.000 0.277 58 P C -1.135 176.162 177.300 -0.005 0.000 1.240 58 P CA -0.408 62.725 63.100 0.054 0.000 0.798 58 P CB 0.275 32.001 31.700 0.043 0.000 0.979 59 Y N 0.639 120.955 120.300 0.026 0.000 2.594 59 Y HA 0.200 4.750 4.550 0.000 0.000 0.342 59 Y C 0.111 176.031 175.900 0.033 0.000 1.010 59 Y CA -0.446 57.670 58.100 0.027 0.000 1.270 59 Y CB 0.211 38.699 38.460 0.046 0.000 1.125 59 Y HN 0.008 nan 8.280 nan 0.000 0.513 60 V N 5.067 125.004 119.914 0.039 0.000 2.446 60 V HA 0.112 4.233 4.120 0.000 0.000 0.276 60 V C 0.310 176.543 176.094 0.232 0.000 1.030 60 V CA -0.165 62.145 62.300 0.017 0.000 1.033 60 V CB 0.221 31.867 31.823 -0.295 0.000 0.993 60 V HN 0.491 nan 8.190 nan 0.000 0.477 61 K N 3.190 123.782 120.400 0.320 0.000 2.400 61 K HA 0.561 4.881 4.320 0.000 0.000 0.246 61 K C -0.430 176.341 176.600 0.286 0.000 0.995 61 K CA -0.439 56.032 56.287 0.307 0.000 0.840 61 K CB 2.362 34.981 32.500 0.197 0.000 1.293 61 K HN 0.697 nan 8.250 nan 0.000 0.445 62 c N -0.171 118.468 118.600 0.064 0.000 2.372 62 c HA 0.201 4.772 4.570 0.000 0.000 0.352 62 c C 2.392 176.480 174.090 -0.004 0.000 2.624 62 c CA -0.303 55.981 56.329 -0.074 0.000 1.817 62 c CB 0.102 42.484 42.510 -0.213 0.000 2.051 62 c HN 0.948 nan 8.230 nan 0.000 0.412 63 c N 0.340 118.928 118.600 -0.021 0.000 2.522 63 c HA 0.225 4.795 4.570 0.000 0.000 0.271 63 c C 1.706 175.791 174.090 -0.009 0.000 1.425 63 c CA 0.265 56.579 56.329 -0.025 0.000 1.751 63 c CB -2.044 40.451 42.510 -0.024 0.000 1.775 63 c HN 0.946 nan 8.230 nan 0.000 0.557 64 G N 0.866 109.668 108.800 0.002 0.000 3.375 64 G HA2 0.424 4.384 3.960 0.000 0.000 0.247 64 G HA3 0.424 4.384 3.960 0.000 0.000 0.247 64 G C 0.834 175.741 174.900 0.012 0.000 1.343 64 G CA 0.446 45.551 45.100 0.008 0.000 1.368 64 G HN 1.015 nan 8.290 nan 0.000 0.549 65 A N 0.256 123.080 122.820 0.007 0.000 2.622 65 A HA 0.289 4.609 4.320 0.000 0.000 0.236 65 A C 0.885 178.471 177.584 0.004 0.000 1.003 65 A CA 0.742 52.785 52.037 0.010 0.000 0.781 65 A CB 0.118 19.113 19.000 -0.007 0.000 0.902 65 A HN 0.440 nan 8.150 nan 0.000 0.496 66 S N 0.435 116.139 115.700 0.006 0.000 2.704 66 S HA 0.648 5.118 4.470 0.000 0.000 0.305 66 S C -0.324 174.261 174.600 -0.025 0.000 1.107 66 S CA -0.522 57.670 58.200 -0.014 0.000 0.993 66 S CB 1.594 64.779 63.200 -0.024 0.000 1.110 66 S HN 0.826 nan 8.310 nan 0.000 0.534 67 E N 0.952 121.129 120.200 -0.037 0.000 2.241 67 E HA 0.383 4.733 4.350 0.000 0.000 0.263 67 E C -0.823 175.749 176.600 -0.047 0.000 0.882 67 E CA -0.863 55.511 56.400 -0.043 0.000 0.769 67 E CB 0.854 30.529 29.700 -0.040 0.000 1.185 67 E HN 0.782 nan 8.360 nan 0.000 0.415 68 c N 3.961 122.532 118.600 -0.048 0.000 2.499 68 c HA 0.747 5.317 4.570 0.000 0.000 0.386 68 c C 1.358 175.436 174.090 -0.019 0.000 1.293 68 c CA 0.056 56.365 56.329 -0.033 0.000 1.884 68 c CB -0.499 41.995 42.510 -0.027 0.000 2.509 68 c HN 0.776 nan 8.230 nan 0.000 0.566 69 S N 4.093 119.798 115.700 0.009 0.000 2.121 69 S HA 0.587 5.058 4.470 0.000 0.000 0.153 69 S C 0.239 174.880 174.600 0.069 0.000 1.392 69 S CA 0.667 58.881 58.200 0.022 0.000 2.333 69 S CB -0.625 62.587 63.200 0.020 0.000 0.305 69 S HN 1.494 nan 8.310 nan 0.000 0.351 70 T N -1.114 113.517 114.554 0.128 0.000 3.933 70 T HA 0.492 4.843 4.350 0.000 0.000 0.357 70 T C -1.178 173.642 174.700 0.201 0.000 1.077 70 T CA -1.057 61.195 62.100 0.252 0.000 1.082 70 T CB 1.138 70.076 68.868 0.117 0.000 1.158 70 T HN 0.608 nan 8.240 nan 0.000 0.472 71 K N 1.254 121.783 120.400 0.216 0.000 2.419 71 K HA 0.608 4.928 4.320 0.000 0.000 0.246 71 K C -0.114 176.399 176.600 -0.145 0.000 1.037 71 K CA -1.141 55.046 56.287 -0.167 0.000 0.982 71 K CB 0.758 32.941 32.500 -0.529 0.000 1.283 71 K HN 0.388 nan 8.250 nan 0.000 0.500 72 E N 1.931 122.001 120.200 -0.216 0.000 2.261 72 E HA 0.203 4.553 4.350 0.000 0.000 0.239 72 E C -0.864 175.593 176.600 -0.239 0.000 0.991 72 E CA -0.215 56.095 56.400 -0.149 0.000 0.847 72 E CB 0.565 30.199 29.700 -0.110 0.000 1.223 72 E HN 0.253 nan 8.360 nan 0.000 0.446 73 K N 1.209 121.469 120.400 -0.234 0.000 2.422 73 K HA 0.440 4.760 4.320 0.000 0.000 0.251 73 K C -2.734 173.824 176.600 -0.071 0.000 0.933 73 K CA -2.610 53.492 56.287 -0.308 0.000 0.798 73 K CB 2.003 34.114 32.500 -0.647 0.000 1.238 73 K HN -0.034 nan 8.250 nan 0.000 0.428 74 P HA -0.078 nan 4.420 nan 0.000 0.255 74 P C -0.327 176.979 177.300 0.011 0.000 1.161 74 P CA 0.821 63.907 63.100 -0.022 0.000 0.768 74 P CB 0.154 31.831 31.700 -0.038 0.000 0.746 75 D N 0.990 121.381 120.400 -0.015 0.000 2.983 75 D HA -0.266 4.374 4.640 0.000 0.000 0.225 75 D C -0.239 176.089 176.300 0.046 0.000 1.174 75 D CA 0.669 54.644 54.000 -0.042 0.000 0.831 75 D CB -1.701 39.013 40.800 -0.143 0.000 1.104 75 D HN 0.378 nan 8.370 nan 0.000 0.421 76 Y N 1.282 121.568 120.300 -0.023 0.000 2.904 76 Y HA 0.136 4.686 4.550 0.000 0.000 0.336 76 Y C 0.472 176.367 175.900 -0.008 0.000 1.263 76 Y CA 0.520 58.629 58.100 0.015 0.000 1.547 76 Y CB 0.341 38.797 38.460 -0.007 0.000 1.272 76 Y HN 0.029 nan 8.280 nan 0.000 0.596 77 Q N 4.965 124.465 119.800 -0.500 0.000 2.528 77 Q HA 0.720 5.060 4.340 0.000 0.000 0.289 77 Q C -1.189 174.391 176.000 -0.700 0.000 1.091 77 Q CA -0.656 54.806 55.803 -0.569 0.000 0.797 77 Q CB 2.168 30.763 28.738 -0.238 0.000 1.466 77 Q HN 0.917 nan 8.270 nan 0.000 0.436 78 c N -0.578 117.759 118.600 -0.438 0.000 3.274 78 c HA 0.772 5.343 4.570 0.000 0.000 0.415 78 c C -1.735 172.241 174.090 -0.191 0.000 1.009 78 c CA -0.886 55.293 56.329 -0.250 0.000 1.163 78 c CB 1.301 43.672 42.510 -0.230 0.000 1.549 78 c HN 0.881 nan 8.230 nan 0.000 0.599 79 K N 2.825 123.141 120.400 -0.140 0.000 2.553 79 K HA 0.659 4.980 4.320 0.000 0.000 0.250 79 K C -0.593 175.851 176.600 -0.261 0.000 0.953 79 K CA -0.375 55.753 56.287 -0.264 0.000 0.800 79 K CB 1.754 33.992 32.500 -0.437 0.000 1.243 79 K HN 1.993 nan 8.250 nan 0.000 0.435 80 V N 2.410 122.182 119.914 -0.237 0.000 2.387 80 V HA 0.447 4.567 4.120 0.000 0.000 0.260 80 V C -0.723 175.265 176.094 -0.176 0.000 1.054 80 V CA -0.322 61.904 62.300 -0.123 0.000 0.967 80 V CB -0.495 31.282 31.823 -0.077 0.000 1.036 80 V HN 0.613 nan 8.190 nan 0.000 0.481 81 Y N 3.840 124.155 120.300 0.025 0.000 2.504 81 Y HA 0.421 4.971 4.550 0.000 0.000 0.351 81 Y C 1.438 177.355 175.900 0.029 0.000 0.988 81 Y CA -0.305 57.813 58.100 0.031 0.000 1.239 81 Y CB 1.122 39.613 38.460 0.051 0.000 1.128 81 Y HN 0.853 nan 8.280 nan 0.000 0.525 82 T N 0.116 114.750 114.554 0.133 0.000 2.729 82 T HA 0.429 4.779 4.350 0.000 0.000 0.296 82 T C 1.019 175.736 174.700 0.029 0.000 0.928 82 T CA -0.213 61.912 62.100 0.043 0.000 1.045 82 T CB 0.960 69.820 68.868 -0.014 0.000 0.902 82 T HN 1.044 nan 8.240 nan 0.000 0.500 83 G N 2.082 110.839 108.800 -0.072 0.000 2.221 83 G HA2 -0.215 3.745 3.960 0.000 0.000 0.265 83 G HA3 -0.215 3.745 3.960 0.000 0.000 0.265 83 G C 0.325 175.381 174.900 0.261 0.000 1.041 83 G CA -0.011 44.981 45.100 -0.179 0.000 0.807 83 G HN 1.005 nan 8.290 nan 0.000 0.502 84 V N 0.054 120.165 119.914 0.327 0.000 3.477 84 V HA 0.189 4.309 4.120 0.000 0.000 0.297 84 V C 1.300 177.580 176.094 0.310 0.000 1.433 84 V CA 0.112 62.572 62.300 0.265 0.000 1.052 84 V CB -0.759 31.153 31.823 0.150 0.000 0.895 84 V HN 0.695 nan 8.190 nan 0.000 0.438 85 Y N 0.268 120.595 120.300 0.046 0.000 2.833 85 Y HA -0.011 4.540 4.550 0.000 0.000 0.391 85 Y C -1.092 174.877 175.900 0.114 0.000 1.389 85 Y CA -1.807 56.341 58.100 0.081 0.000 1.817 85 Y CB -0.824 37.651 38.460 0.026 0.000 1.258 85 Y HN 0.136 nan 8.280 nan 0.000 0.488 86 P HA -0.301 nan 4.420 nan 0.000 0.222 86 P C -0.131 177.116 177.300 -0.089 0.000 1.155 86 P CA 1.973 65.037 63.100 -0.059 0.000 0.890 86 P CB -0.120 31.532 31.700 -0.080 0.000 0.790 87 F N -2.796 116.965 119.950 -0.314 0.000 2.115 87 F HA -0.203 4.324 4.527 0.000 0.000 0.478 87 F C 0.090 175.841 175.800 -0.081 0.000 1.242 87 F CA -0.167 57.651 58.000 -0.304 0.000 1.540 87 F CB -1.632 36.910 39.000 -0.765 0.000 2.457 87 F HN -0.041 nan 8.300 nan 0.000 0.726 88 M N 4.695 124.270 119.600 -0.041 0.000 7.101 88 M HA -0.046 4.434 4.480 0.000 0.000 0.157 88 M C 0.243 176.691 176.300 0.246 0.000 0.639 88 M CA 1.918 57.216 55.300 -0.003 0.000 1.294 88 M CB -0.949 31.529 32.600 -0.203 0.000 0.561 88 M HN 1.455 nan 8.290 nan 0.000 0.190 89 W N -1.497 119.741 121.300 -0.104 0.000 1.120 89 W HA 0.414 5.074 4.660 0.000 0.000 0.138 89 W C 0.140 176.618 176.519 -0.069 0.000 0.603 89 W CA 0.747 58.039 57.345 -0.088 0.000 0.540 89 W CB -0.888 28.513 29.460 -0.098 0.000 0.579 89 W HN 1.549 nan 8.180 nan 0.000 0.462 90 G N 1.200 109.566 108.800 -0.724 0.000 3.431 90 G HA2 0.361 4.321 3.960 0.000 0.000 0.152 90 G HA3 0.361 4.321 3.960 0.000 0.000 0.152 90 G C 0.600 175.187 174.900 -0.521 0.000 1.206 90 G CA 0.800 45.424 45.100 -0.793 0.000 1.462 90 G HN 0.490 nan 8.290 nan 0.000 0.729 91 G N 0.539 109.004 108.800 -0.559 0.000 2.522 91 G HA2 0.503 4.463 3.960 0.000 0.000 0.223 91 G HA3 0.503 4.463 3.960 0.000 0.000 0.223 91 G C 0.394 175.302 174.900 0.013 0.000 1.565 91 G CA 0.944 45.936 45.100 -0.180 0.000 1.053 91 G HN 1.517 nan 8.290 nan 0.000 0.547 92 A N -1.282 121.605 122.820 0.112 0.000 2.256 92 A HA 0.570 4.890 4.320 0.000 0.000 0.317 92 A C -1.575 176.170 177.584 0.268 0.000 1.318 92 A CA -0.422 51.709 52.037 0.157 0.000 0.894 92 A CB 0.435 19.469 19.000 0.056 0.000 1.165 92 A HN 0.508 nan 8.150 nan 0.000 0.525 93 Y N 2.067 122.520 120.300 0.254 0.000 2.712 93 Y HA 0.391 4.941 4.550 0.000 0.000 0.328 93 Y C -0.110 175.994 175.900 0.340 0.000 0.995 93 Y CA -0.797 57.464 58.100 0.267 0.000 1.283 93 Y CB 0.685 39.307 38.460 0.270 0.000 1.092 93 Y HN 0.970 nan 8.280 nan 0.000 0.519 94 c N 5.369 123.887 118.600 -0.138 0.000 2.969 94 c HA -0.241 4.329 4.570 0.000 0.000 0.293 94 c C 1.468 175.798 174.090 0.402 0.000 0.931 94 c CA 0.311 56.666 56.329 0.043 0.000 2.660 94 c CB -2.738 39.797 42.510 0.042 0.000 1.554 94 c HN 0.984 nan 8.230 nan 0.000 0.446 95 F N -1.033 118.989 119.950 0.121 0.000 2.661 95 F HA 0.128 4.656 4.527 0.000 0.000 0.298 95 F C 1.535 177.400 175.800 0.109 0.000 1.137 95 F CA -0.107 57.984 58.000 0.151 0.000 1.454 95 F CB -0.596 38.461 39.000 0.095 0.000 1.103 95 F HN 0.586 nan 8.300 nan 0.000 0.577 96 c N 4.686 123.555 118.600 0.450 0.000 2.616 96 c HA -0.057 4.513 4.570 0.000 0.000 0.402 96 c C 0.964 175.067 174.090 0.020 0.000 1.436 96 c CA -1.052 55.310 56.329 0.054 0.000 1.521 96 c CB -1.444 41.103 42.510 0.062 0.000 2.413 96 c HN 0.480 nan 8.230 nan 0.000 0.617 97 D N 1.663 122.051 120.400 -0.019 0.000 2.636 97 D HA 0.024 4.664 4.640 0.000 0.000 0.256 97 D C 0.825 177.091 176.300 -0.056 0.000 1.280 97 D CA 0.242 54.245 54.000 0.005 0.000 0.910 97 D CB -0.150 40.655 40.800 0.008 0.000 1.045 97 D HN 0.570 nan 8.370 nan 0.000 0.472 98 S N -0.408 115.216 115.700 -0.127 0.000 3.571 98 S HA 0.416 4.886 4.470 0.000 0.000 0.175 98 S C -0.687 173.684 174.600 -0.382 0.000 0.907 98 S CA -0.480 57.609 58.200 -0.185 0.000 1.087 98 S CB 0.606 63.723 63.200 -0.139 0.000 1.471 98 S HN 0.331 nan 8.310 nan 0.000 0.877 99 E N 0.495 120.452 120.200 -0.406 0.000 2.380 99 E HA 0.455 4.805 4.350 0.000 0.000 0.281 99 E C -0.943 175.422 176.600 -0.392 0.000 0.999 99 E CA -0.625 55.378 56.400 -0.662 0.000 0.800 99 E CB 0.500 29.879 29.700 -0.535 0.000 1.228 99 E HN 0.369 nan 8.360 nan 0.000 0.436 100 N N 0.556 119.023 118.700 -0.389 0.000 1.827 100 N HA 0.515 5.256 4.740 0.000 0.000 0.242 100 N C -0.452 175.052 175.510 -0.011 0.000 1.168 100 N CA -0.304 52.701 53.050 -0.075 0.000 0.976 100 N CB 0.321 38.888 38.487 0.133 0.000 1.324 100 N HN 0.509 nan 8.380 nan 0.000 0.418 101 T N -0.301 114.315 114.554 0.103 0.000 3.253 101 T HA -0.011 4.339 4.350 0.000 0.000 0.398 101 T C -2.427 172.380 174.700 0.178 0.000 1.770 101 T CA -0.610 61.561 62.100 0.118 0.000 1.100 101 T CB 0.998 69.907 68.868 0.069 0.000 1.663 101 T HN 0.186 nan 8.240 nan 0.000 0.482 102 Q N 3.644 123.566 119.800 0.204 0.000 2.325 102 Q HA 0.433 4.774 4.340 0.000 0.000 0.270 102 Q C -0.994 175.140 176.000 0.224 0.000 1.020 102 Q CA -0.822 55.114 55.803 0.222 0.000 0.785 102 Q CB 1.471 30.348 28.738 0.233 0.000 1.259 102 Q HN 0.593 nan 8.270 nan 0.000 0.452 103 L N 3.376 124.715 121.223 0.193 0.000 2.353 103 L HA 0.323 4.663 4.340 0.000 0.000 0.269 103 L C 0.398 177.377 176.870 0.182 0.000 1.085 103 L CA -0.252 54.677 54.840 0.150 0.000 0.938 103 L CB -0.494 41.626 42.059 0.102 0.000 1.312 103 L HN 0.444 nan 8.230 nan 0.000 0.429 104 S N 2.166 117.982 115.700 0.194 0.000 2.541 104 S HA 0.823 5.293 4.470 0.000 0.000 0.283 104 S C -0.209 174.462 174.600 0.119 0.000 1.196 104 S CA -0.659 57.651 58.200 0.182 0.000 1.062 104 S CB 2.297 65.648 63.200 0.252 0.000 1.009 104 S HN 0.632 nan 8.310 nan 0.000 0.502 105 E N 0.176 120.439 120.200 0.106 0.000 2.390 105 E HA 0.709 5.059 4.350 0.000 0.000 0.280 105 E C -1.500 175.135 176.600 0.059 0.000 0.992 105 E CA -1.577 54.877 56.400 0.090 0.000 0.790 105 E CB 1.497 31.327 29.700 0.216 0.000 1.248 105 E HN 1.016 nan 8.360 nan 0.000 0.447 106 A N 1.084 123.929 122.820 0.041 0.000 2.582 106 A HA 0.618 4.938 4.320 0.000 0.000 0.297 106 A C -1.835 175.766 177.584 0.029 0.000 1.059 106 A CA -0.765 51.217 52.037 -0.093 0.000 0.705 106 A CB 0.693 19.521 19.000 -0.287 0.000 1.279 106 A HN 0.806 nan 8.150 nan 0.000 0.404 107 Y N -0.735 119.559 120.300 -0.010 0.000 2.944 107 Y HA 0.908 5.459 4.550 0.000 0.000 0.312 107 Y C -0.684 175.151 175.900 -0.109 0.000 1.417 107 Y CA -1.655 56.438 58.100 -0.012 0.000 1.105 107 Y CB 0.518 39.011 38.460 0.056 0.000 1.364 107 Y HN 0.640 nan 8.280 nan 0.000 0.540 108 V N 0.724 120.811 119.914 0.288 0.000 2.962 108 V HA 0.546 4.666 4.120 0.000 0.000 0.313 108 V C -1.410 174.780 176.094 0.160 0.000 1.099 108 V CA -0.634 61.716 62.300 0.083 0.000 0.971 108 V CB 1.840 33.578 31.823 -0.142 0.000 1.028 108 V HN 0.874 nan 8.190 nan 0.000 0.430 109 D N 1.432 121.889 120.400 0.094 0.000 2.736 109 D HA 0.292 4.932 4.640 0.000 0.000 0.223 109 D C -0.646 175.683 176.300 0.048 0.000 1.231 109 D CA -0.703 53.340 54.000 0.073 0.000 0.818 109 D CB 2.366 43.234 40.800 0.115 0.000 1.587 109 D HN 0.673 nan 8.370 nan 0.000 0.463 110 R N 1.548 122.054 120.500 0.011 0.000 2.522 110 R HA 0.254 4.594 4.340 0.000 0.000 0.284 110 R C 0.486 176.778 176.300 -0.014 0.000 1.032 110 R CA -0.369 55.725 56.100 -0.009 0.000 1.049 110 R CB 0.317 30.581 30.300 -0.061 0.000 0.956 110 R HN 0.223 nan 8.270 nan 0.000 0.422 111 S N 1.077 116.768 115.700 -0.014 0.000 2.550 111 S HA -0.096 4.374 4.470 0.000 0.000 0.285 111 S C 0.617 175.190 174.600 -0.044 0.000 1.326 111 S CA -0.246 57.939 58.200 -0.024 0.000 1.037 111 S CB 0.281 63.453 63.200 -0.046 0.000 0.838 111 S HN 0.725 nan 8.310 nan 0.000 0.519 112 D N 2.185 122.566 120.400 -0.031 0.000 2.392 112 D HA -0.060 4.580 4.640 0.000 0.000 0.228 112 D C 1.417 177.686 176.300 -0.052 0.000 1.003 112 D CA 0.878 54.854 54.000 -0.040 0.000 0.917 112 D CB -0.199 40.588 40.800 -0.022 0.000 0.890 112 D HN 0.481 nan 8.370 nan 0.000 0.532 113 V N -3.022 116.864 119.914 -0.047 0.000 3.578 113 V HA 0.061 4.182 4.120 0.000 0.000 0.290 113 V C 2.199 178.267 176.094 -0.043 0.000 1.376 113 V CA -0.248 62.035 62.300 -0.029 0.000 1.083 113 V CB -0.481 31.348 31.823 0.010 0.000 0.911 113 V HN 0.079 nan 8.190 nan 0.000 0.433 114 c N 0.829 119.371 118.600 -0.096 0.000 2.398 114 c HA -0.159 4.411 4.570 0.000 0.000 0.276 114 c C 2.825 176.850 174.090 -0.108 0.000 1.222 114 c CA 1.983 58.238 56.329 -0.124 0.000 1.746 114 c CB -1.107 41.287 42.510 -0.192 0.000 2.039 114 c HN 0.805 nan 8.230 nan 0.000 0.470 115 R N 0.760 121.141 120.500 -0.198 0.000 2.159 115 R HA -0.193 4.148 4.340 0.000 0.000 0.249 115 R C 1.105 177.360 176.300 -0.076 0.000 1.136 115 R CA 2.017 57.952 56.100 -0.274 0.000 0.951 115 R CB -0.743 29.270 30.300 -0.479 0.000 0.876 115 R HN 0.770 nan 8.270 nan 0.000 0.440 116 H N -2.066 117.056 119.070 0.086 0.000 2.524 116 H HA 0.298 4.854 4.556 0.000 0.000 0.297 116 H C -0.905 174.494 175.328 0.118 0.000 1.115 116 H CA 0.006 56.117 56.048 0.105 0.000 1.027 116 H CB 0.375 30.170 29.762 0.056 0.000 1.591 116 H HN 0.226 nan 8.280 nan 0.000 0.543 117 D N 1.374 121.947 120.400 0.288 0.000 2.732 117 D HA -0.032 4.608 4.640 0.000 0.000 0.203 117 D C -1.277 175.174 176.300 0.252 0.000 1.342 117 D CA -0.510 53.633 54.000 0.239 0.000 1.190 117 D CB 0.171 41.101 40.800 0.216 0.000 1.406 117 D HN 0.482 nan 8.370 nan 0.000 0.597 118 H N 0.112 119.273 119.070 0.152 0.000 3.037 118 H HA 0.854 5.410 4.556 0.000 0.000 0.355 118 H C -1.487 174.039 175.328 0.331 0.000 1.263 118 H CA -1.010 55.070 56.048 0.054 0.000 1.129 118 H CB 0.922 30.633 29.762 -0.085 0.000 1.861 118 H HN 0.157 nan 8.280 nan 0.000 0.546 119 A N 1.203 124.210 122.820 0.311 0.000 2.281 119 A HA 0.675 4.996 4.320 0.000 0.000 0.329 119 A C -0.559 177.073 177.584 0.081 0.000 1.122 119 A CA -0.619 51.597 52.037 0.298 0.000 0.850 119 A CB 1.135 20.273 19.000 0.230 0.000 1.207 119 A HN 0.649 nan 8.150 nan 0.000 0.495 120 S N -0.530 115.169 115.700 -0.002 0.000 2.526 120 S HA 0.688 5.158 4.470 0.000 0.000 0.293 120 S C -0.511 173.827 174.600 -0.436 0.000 1.092 120 S CA -0.100 57.939 58.200 -0.267 0.000 0.980 120 S CB 1.779 64.751 63.200 -0.381 0.000 1.048 120 S HN 1.399 nan 8.310 nan 0.000 0.483 121 A N 2.862 125.206 122.820 -0.793 0.000 2.328 121 A HA 0.705 5.025 4.320 0.000 0.000 0.318 121 A C -1.215 175.830 177.584 -0.899 0.000 1.347 121 A CA -0.459 50.917 52.037 -1.102 0.000 0.842 121 A CB -0.088 17.659 19.000 -2.088 0.000 1.148 121 A HN 0.720 nan 8.150 nan 0.000 0.499 122 Y N 0.696 120.806 120.300 -0.317 0.000 2.488 122 Y HA 0.546 5.096 4.550 0.000 0.000 0.325 122 Y C 0.655 176.561 175.900 0.011 0.000 1.204 122 Y CA -0.587 57.428 58.100 -0.142 0.000 1.229 122 Y CB 1.542 39.931 38.460 -0.119 0.000 1.274 122 Y HN 0.528 nan 8.280 nan 0.000 0.493 123 K N 1.457 121.964 120.400 0.178 0.000 2.449 123 K HA 0.735 5.055 4.320 0.000 0.000 0.257 123 K C -1.361 175.165 176.600 -0.123 0.000 0.989 123 K CA -0.392 55.933 56.287 0.064 0.000 0.916 123 K CB 0.640 33.197 32.500 0.096 0.000 1.136 123 K HN 0.785 nan 8.250 nan 0.000 0.439 124 A N 3.674 126.347 122.820 -0.246 0.000 2.340 124 A HA 0.603 4.923 4.320 0.000 0.000 0.331 124 A C -1.190 176.082 177.584 -0.520 0.000 1.140 124 A CA -0.624 51.226 52.037 -0.311 0.000 0.801 124 A CB 0.714 19.575 19.000 -0.232 0.000 1.234 124 A HN 0.728 nan 8.150 nan 0.000 0.469 125 H N 0.550 119.628 119.070 0.014 0.000 2.865 125 H HA 0.276 4.832 4.556 0.000 0.000 0.362 125 H C -0.582 174.761 175.328 0.025 0.000 1.114 125 H CA -0.439 55.622 56.048 0.021 0.000 1.208 125 H CB 1.484 31.256 29.762 0.018 0.000 1.727 125 H HN 0.652 nan 8.280 nan 0.000 0.534 126 T N 2.201 116.846 114.554 0.152 0.000 2.800 126 T HA 0.076 4.427 4.350 0.000 0.000 0.283 126 T C 1.292 176.049 174.700 0.095 0.000 0.999 126 T CA 0.618 62.782 62.100 0.106 0.000 1.176 126 T CB 0.407 69.318 68.868 0.072 0.000 0.973 126 T HN 0.727 nan 8.240 nan 0.000 0.519 127 A N 3.295 126.164 122.820 0.082 0.000 1.942 127 A HA 0.527 4.847 4.320 0.000 0.000 0.209 127 A C 1.174 178.803 177.584 0.075 0.000 1.214 127 A CA 0.174 52.254 52.037 0.071 0.000 0.686 127 A CB 0.449 19.483 19.000 0.057 0.000 0.871 127 A HN 0.694 nan 8.150 nan 0.000 0.460 128 S N -1.954 113.797 115.700 0.085 0.000 2.586 128 S HA 0.493 4.963 4.470 0.000 0.000 0.277 128 S C -2.414 172.243 174.600 0.094 0.000 1.131 128 S CA -0.466 57.799 58.200 0.109 0.000 0.848 128 S CB 1.162 64.453 63.200 0.151 0.000 1.091 128 S HN 1.022 nan 8.310 nan 0.000 0.453 129 L N 4.536 125.815 121.223 0.093 0.000 2.406 129 L HA 0.834 5.174 4.340 0.000 0.000 0.272 129 L C -1.117 175.728 176.870 -0.043 0.000 0.980 129 L CA -0.128 54.732 54.840 0.033 0.000 0.831 129 L CB 1.303 43.388 42.059 0.042 0.000 1.253 129 L HN 0.766 nan 8.230 nan 0.000 0.406 130 K N 4.238 124.529 120.400 -0.183 0.000 2.443 130 K HA 1.034 5.354 4.320 0.000 0.000 0.251 130 K C -1.499 174.918 176.600 -0.305 0.000 0.972 130 K CA -0.796 55.201 56.287 -0.483 0.000 0.833 130 K CB 2.264 34.183 32.500 -0.968 0.000 1.317 130 K HN 0.669 nan 8.250 nan 0.000 0.441 131 A N 1.602 124.232 122.820 -0.316 0.000 2.454 131 A HA 0.555 4.875 4.320 0.000 0.000 0.302 131 A C -1.384 176.076 177.584 -0.206 0.000 1.079 131 A CA -1.018 50.905 52.037 -0.190 0.000 0.731 131 A CB 1.488 20.423 19.000 -0.109 0.000 1.299 131 A HN 0.633 nan 8.150 nan 0.000 0.413 132 K N 1.249 121.562 120.400 -0.146 0.000 2.265 132 K HA 0.548 4.868 4.320 0.000 0.000 0.267 132 K C -1.339 175.193 176.600 -0.112 0.000 0.994 132 K CA -0.435 55.764 56.287 -0.147 0.000 0.860 132 K CB 1.853 34.287 32.500 -0.111 0.000 1.099 132 K HN 0.404 nan 8.250 nan 0.000 0.448 133 V N 3.807 123.631 119.914 -0.151 0.000 2.384 133 V HA 0.330 4.450 4.120 0.000 0.000 0.287 133 V C 0.054 176.092 176.094 -0.092 0.000 1.020 133 V CA -0.911 61.336 62.300 -0.088 0.000 0.850 133 V CB 1.465 33.248 31.823 -0.066 0.000 0.987 133 V HN 0.660 nan 8.190 nan 0.000 0.436 134 R N 4.194 124.677 120.500 -0.028 0.000 2.198 134 R HA 0.602 4.942 4.340 0.000 0.000 0.339 134 R C -1.165 175.148 176.300 0.022 0.000 1.020 134 R CA -0.248 55.838 56.100 -0.024 0.000 0.864 134 R CB 1.495 31.786 30.300 -0.014 0.000 1.105 134 R HN 0.561 nan 8.270 nan 0.000 0.463 135 V N 6.934 126.852 119.914 0.007 0.000 2.394 135 V HA 0.382 4.502 4.120 0.000 0.000 0.282 135 V C -0.326 175.795 176.094 0.045 0.000 1.031 135 V CA -0.585 61.751 62.300 0.059 0.000 0.881 135 V CB 1.400 33.240 31.823 0.030 0.000 0.982 135 V HN 0.893 nan 8.190 nan 0.000 0.451 136 M N 8.169 127.824 119.600 0.093 0.000 2.268 136 M HA 0.328 4.808 4.480 0.000 0.000 0.340 136 M C -1.354 175.031 176.300 0.142 0.000 1.099 136 M CA -0.375 54.974 55.300 0.082 0.000 1.053 136 M CB 0.940 33.567 32.600 0.046 0.000 1.284 136 M HN 0.746 nan 8.290 nan 0.000 0.410 137 Y N 2.651 122.946 120.300 -0.009 0.000 2.452 137 Y HA 0.486 5.036 4.550 0.000 0.000 0.348 137 Y C 1.078 176.969 175.900 -0.015 0.000 0.985 137 Y CA 1.095 59.202 58.100 0.011 0.000 1.214 137 Y CB 0.357 38.828 38.460 0.018 0.000 1.136 137 Y HN 0.909 nan 8.280 nan 0.000 0.523 138 G N 4.971 113.618 108.800 -0.256 0.000 2.672 138 G HA2 -0.447 3.513 3.960 0.000 0.000 0.332 138 G HA3 -0.447 3.513 3.960 0.000 0.000 0.332 138 G C 0.675 175.505 174.900 -0.117 0.000 1.213 138 G CA 0.863 45.804 45.100 -0.265 0.000 0.980 138 G HN 0.967 nan 8.290 nan 0.000 0.548 139 N N 0.760 119.409 118.700 -0.085 0.000 2.380 139 N HA 0.358 5.099 4.740 0.000 0.000 0.255 139 N C -0.313 175.197 175.510 -0.001 0.000 1.158 139 N CA 0.568 53.596 53.050 -0.038 0.000 0.878 139 N CB 0.891 39.356 38.487 -0.037 0.000 1.138 139 N HN 0.623 nan 8.380 nan 0.000 0.509 140 V N 0.793 120.722 119.914 0.025 0.000 2.760 140 V HA 0.388 4.508 4.120 0.000 0.000 0.309 140 V C -1.037 175.082 176.094 0.041 0.000 1.077 140 V CA -0.893 61.434 62.300 0.044 0.000 0.910 140 V CB 1.993 33.865 31.823 0.083 0.000 1.008 140 V HN 0.139 nan 8.190 nan 0.000 0.424 141 N N 3.133 121.843 118.700 0.016 0.000 2.399 141 N HA 0.627 5.367 4.740 0.000 0.000 0.284 141 N C -1.005 174.493 175.510 -0.019 0.000 1.025 141 N CA -0.515 52.536 53.050 0.002 0.000 0.885 141 N CB 2.069 40.555 38.487 -0.001 0.000 1.339 141 N HN 0.826 nan 8.380 nan 0.000 0.487 142 Q N 0.815 120.590 119.800 -0.042 0.000 2.379 142 Q HA 0.571 4.911 4.340 0.000 0.000 0.278 142 Q C -1.416 174.525 176.000 -0.097 0.000 1.068 142 Q CA -0.613 55.149 55.803 -0.069 0.000 0.816 142 Q CB 1.584 30.268 28.738 -0.090 0.000 1.387 142 Q HN 0.437 nan 8.270 nan 0.000 0.413 143 T N 2.294 116.785 114.554 -0.105 0.000 2.779 143 T HA 0.540 4.891 4.350 0.000 0.000 0.280 143 T C -0.867 173.710 174.700 -0.204 0.000 0.987 143 T CA -0.390 61.627 62.100 -0.137 0.000 0.966 143 T CB 1.098 69.906 68.868 -0.100 0.000 0.933 143 T HN 0.373 nan 8.240 nan 0.000 0.442 144 V N 3.078 122.799 119.914 -0.322 0.000 2.667 144 V HA 0.464 4.584 4.120 0.000 0.000 0.308 144 V C -0.406 175.403 176.094 -0.476 0.000 1.048 144 V CA -1.068 60.946 62.300 -0.477 0.000 0.928 144 V CB 2.131 33.467 31.823 -0.811 0.000 1.004 144 V HN 0.763 nan 8.190 nan 0.000 0.444 145 D N 1.944 122.050 120.400 -0.490 0.000 2.177 145 D HA 0.596 5.237 4.640 0.000 0.000 0.247 145 D C -0.641 175.425 176.300 -0.389 0.000 1.063 145 D CA 0.003 53.782 54.000 -0.368 0.000 0.867 145 D CB 2.042 42.749 40.800 -0.156 0.000 1.168 145 D HN 0.247 nan 8.370 nan 0.000 0.445 146 V N 2.683 122.405 119.914 -0.319 0.000 2.656 146 V HA 0.421 4.541 4.120 0.000 0.000 0.307 146 V C -0.830 175.165 176.094 -0.165 0.000 1.051 146 V CA -0.726 61.504 62.300 -0.116 0.000 0.893 146 V CB 1.177 32.968 31.823 -0.053 0.000 0.999 146 V HN 0.429 nan 8.190 nan 0.000 0.426 147 Y N 1.908 122.220 120.300 0.020 0.000 2.876 147 Y HA 0.625 5.176 4.550 0.000 0.000 0.318 147 Y C 1.003 176.927 175.900 0.040 0.000 1.275 147 Y CA -0.514 57.604 58.100 0.030 0.000 1.144 147 Y CB 1.267 39.748 38.460 0.036 0.000 1.376 147 Y HN 0.300 nan 8.280 nan 0.000 0.589 148 V N -1.864 118.195 119.914 0.242 0.000 3.307 148 V HA 0.065 4.185 4.120 0.000 0.000 0.244 148 V C 0.424 176.593 176.094 0.124 0.000 1.196 148 V CA 0.342 62.726 62.300 0.140 0.000 1.132 148 V CB -0.295 31.591 31.823 0.105 0.000 0.875 148 V HN 0.785 nan 8.190 nan 0.000 0.468 149 N N 2.516 121.301 118.700 0.141 0.000 3.243 149 N HA 0.418 5.158 4.740 0.000 0.000 0.310 149 N C 0.530 176.063 175.510 0.039 0.000 1.313 149 N CA 1.161 54.253 53.050 0.071 0.000 1.204 149 N CB 0.590 39.106 38.487 0.049 0.000 1.483 149 N HN 0.794 nan 8.380 nan 0.000 0.553 150 G N 0.910 109.750 108.800 0.066 0.000 2.406 150 G HA2 -0.097 3.863 3.960 0.000 0.000 0.680 150 G HA3 -0.097 3.863 3.960 0.000 0.000 0.680 150 G C -1.209 173.757 174.900 0.109 0.000 1.338 150 G CA -0.534 44.598 45.100 0.053 0.000 0.941 150 G HN 0.482 nan 8.290 nan 0.000 0.633 151 D N -0.615 119.846 120.400 0.102 0.000 2.496 151 D HA 0.712 5.352 4.640 0.000 0.000 0.283 151 D C 0.126 176.561 176.300 0.225 0.000 1.214 151 D CA -0.306 53.789 54.000 0.158 0.000 1.089 151 D CB 0.846 41.716 40.800 0.116 0.000 1.141 151 D HN 0.856 nan 8.370 nan 0.000 0.580 152 H N -1.384 117.767 119.070 0.134 0.000 3.163 152 H HA 0.487 5.044 4.556 0.000 0.000 0.322 152 H C -1.963 173.467 175.328 0.170 0.000 1.047 152 H CA -0.668 55.455 56.048 0.125 0.000 1.418 152 H CB 1.198 31.036 29.762 0.127 0.000 2.016 152 H HN 0.641 nan 8.280 nan 0.000 0.454 153 A N 4.334 127.166 122.820 0.019 0.000 2.292 153 A HA 0.665 4.986 4.320 0.000 0.000 0.319 153 A C -0.742 176.910 177.584 0.114 0.000 1.206 153 A CA -0.395 51.722 52.037 0.133 0.000 0.835 153 A CB 1.242 20.268 19.000 0.043 0.000 1.164 153 A HN 0.450 nan 8.150 nan 0.000 0.505 154 V N 2.029 122.112 119.914 0.283 0.000 3.087 154 V HA 0.738 4.859 4.120 0.000 0.000 0.306 154 V C -0.667 175.551 176.094 0.207 0.000 1.187 154 V CA -0.322 62.113 62.300 0.225 0.000 0.999 154 V CB 2.659 34.650 31.823 0.280 0.000 1.049 154 V HN 0.949 nan 8.190 nan 0.000 0.431 155 T N 7.185 121.813 114.554 0.123 0.000 2.756 155 T HA 0.611 4.961 4.350 0.000 0.000 0.290 155 T C -0.431 174.294 174.700 0.041 0.000 0.985 155 T CA -0.013 62.155 62.100 0.113 0.000 0.955 155 T CB 0.800 69.719 68.868 0.086 0.000 0.930 155 T HN 0.748 nan 8.240 nan 0.000 0.451 156 I N 1.658 122.221 120.570 -0.012 0.000 2.478 156 I HA 0.545 4.715 4.170 0.000 0.000 0.287 156 I C 0.618 176.681 176.117 -0.090 0.000 1.042 156 I CA -0.048 61.180 61.300 -0.120 0.000 1.067 156 I CB 0.871 38.673 38.000 -0.330 0.000 1.233 156 I HN 0.843 nan 8.210 nan 0.000 0.431 157 G N 4.443 113.270 108.800 0.046 0.000 2.147 157 G HA2 -0.167 3.793 3.960 0.000 0.000 0.244 157 G HA3 -0.167 3.793 3.960 0.000 0.000 0.244 157 G C 1.012 176.035 174.900 0.205 0.000 1.005 157 G CA 0.177 45.397 45.100 0.199 0.000 0.713 157 G HN 2.041 nan 8.290 nan 0.000 0.515 158 G N -2.422 106.455 108.800 0.128 0.000 2.162 158 G HA2 0.004 3.964 3.960 0.000 0.000 0.260 158 G HA3 0.004 3.964 3.960 0.000 0.000 0.260 158 G C 0.292 175.276 174.900 0.141 0.000 0.976 158 G CA 1.081 46.258 45.100 0.128 0.000 0.655 158 G HN 1.850 nan 8.290 nan 0.000 0.533 159 T N -0.257 114.383 114.554 0.142 0.000 2.856 159 T HA 0.602 4.953 4.350 0.000 0.000 0.283 159 T C -0.178 174.663 174.700 0.236 0.000 1.008 159 T CA -0.422 61.774 62.100 0.160 0.000 0.997 159 T CB 2.358 71.302 68.868 0.127 0.000 0.992 159 T HN 0.403 nan 8.240 nan 0.000 0.454 160 Q N 1.838 121.740 119.800 0.169 0.000 2.274 160 Q HA 0.490 4.831 4.340 0.000 0.000 0.256 160 Q C -1.605 174.509 176.000 0.190 0.000 0.927 160 Q CA -0.422 55.496 55.803 0.193 0.000 0.939 160 Q CB 0.413 29.210 28.738 0.098 0.000 1.201 160 Q HN 0.515 nan 8.270 nan 0.000 0.426 161 F N 3.704 123.689 119.950 0.057 0.000 2.532 161 F HA 0.557 5.084 4.527 0.000 0.000 0.321 161 F C -0.224 175.667 175.800 0.150 0.000 1.089 161 F CA -0.827 57.215 58.000 0.070 0.000 0.926 161 F CB 1.583 40.720 39.000 0.229 0.000 1.168 161 F HN 0.414 nan 8.300 nan 0.000 0.459 162 I N 3.778 124.445 120.570 0.162 0.000 2.503 162 I HA 0.222 4.392 4.170 0.000 0.000 0.282 162 I C -1.361 174.834 176.117 0.130 0.000 1.059 162 I CA -0.480 60.944 61.300 0.208 0.000 1.081 162 I CB 1.310 39.350 38.000 0.067 0.000 1.210 162 I HN 0.325 nan 8.210 nan 0.000 0.450 163 F N 4.719 124.748 119.950 0.132 0.000 2.451 163 F HA 0.376 4.903 4.527 0.000 0.000 0.356 163 F C 1.460 177.302 175.800 0.070 0.000 1.178 163 F CA -0.693 57.356 58.000 0.082 0.000 1.210 163 F CB 0.270 39.312 39.000 0.070 0.000 1.504 163 F HN 0.456 nan 8.300 nan 0.000 0.598 164 G N 3.218 112.092 108.800 0.124 0.000 2.902 164 G HA2 0.099 4.059 3.960 0.000 0.000 0.240 164 G HA3 0.099 4.059 3.960 0.000 0.000 0.240 164 G C -2.564 172.405 174.900 0.115 0.000 1.244 164 G CA -0.890 44.263 45.100 0.089 0.000 0.862 164 G HN 0.270 nan 8.290 nan 0.000 0.603 165 P HA 0.066 nan 4.420 nan 0.000 0.266 165 P C 0.260 177.606 177.300 0.075 0.000 1.195 165 P CA -0.049 63.110 63.100 0.099 0.000 0.768 165 P CB 0.456 32.202 31.700 0.076 0.000 0.838 166 L N 2.174 123.444 121.223 0.079 0.000 2.525 166 L HA -0.074 4.266 4.340 0.000 0.000 0.278 166 L C 1.992 178.885 176.870 0.038 0.000 1.218 166 L CA 0.198 55.069 54.840 0.052 0.000 0.878 166 L CB -0.049 42.037 42.059 0.045 0.000 1.127 166 L HN 0.548 nan 8.230 nan 0.000 0.492 167 S N 1.792 117.504 115.700 0.021 0.000 2.380 167 S HA -0.181 4.290 4.470 0.000 0.000 0.229 167 S C 0.839 175.452 174.600 0.022 0.000 1.050 167 S CA 1.182 59.389 58.200 0.013 0.000 1.100 167 S CB -0.276 62.922 63.200 -0.004 0.000 0.984 167 S HN 0.842 nan 8.310 nan 0.000 0.434 168 S N -0.340 115.376 115.700 0.026 0.000 2.720 168 S HA 0.793 5.264 4.470 0.000 0.000 0.287 168 S C -1.225 173.412 174.600 0.061 0.000 1.168 168 S CA -0.555 57.672 58.200 0.045 0.000 0.832 168 S CB 1.500 64.730 63.200 0.049 0.000 1.166 168 S HN 1.287 nan 8.310 nan 0.000 0.493 169 A N 1.426 124.295 122.820 0.082 0.000 2.815 169 A HA 0.489 4.809 4.320 0.000 0.000 0.318 169 A C -0.815 176.838 177.584 0.115 0.000 1.186 169 A CA -0.542 51.548 52.037 0.090 0.000 0.754 169 A CB 0.037 19.077 19.000 0.066 0.000 1.151 169 A HN 0.864 nan 8.150 nan 0.000 0.452 170 W N 2.821 124.100 121.300 -0.035 0.000 2.238 170 W HA 0.572 5.232 4.660 0.000 0.000 0.321 170 W C -1.161 175.350 176.519 -0.013 0.000 1.293 170 W CA 0.466 57.793 57.345 -0.029 0.000 1.204 170 W CB 1.319 30.724 29.460 -0.092 0.000 1.167 170 W HN 0.505 nan 8.180 nan 0.000 0.553 171 T N 7.064 121.050 114.554 -0.946 0.000 2.886 171 T HA 0.367 4.717 4.350 0.000 0.000 0.292 171 T C -1.581 172.514 174.700 -1.008 0.000 1.012 171 T CA -1.688 59.987 62.100 -0.708 0.000 0.982 171 T CB 2.119 70.817 68.868 -0.284 0.000 1.018 171 T HN 0.425 nan 8.240 nan 0.000 0.451 172 P HA 0.221 nan 4.420 nan 0.000 0.255 172 P C -0.115 177.011 177.300 -0.290 0.000 1.248 172 P CA -0.136 62.751 63.100 -0.354 0.000 0.807 172 P CB 0.054 31.640 31.700 -0.190 0.000 1.150 173 F N 1.021 120.896 119.950 -0.125 0.000 2.404 173 F HA 0.213 4.741 4.527 0.000 0.000 0.345 173 F C 1.212 176.959 175.800 -0.088 0.000 1.110 173 F CA -1.081 56.877 58.000 -0.071 0.000 1.130 173 F CB 0.736 39.703 39.000 -0.056 0.000 1.129 173 F HN -0.244 nan 8.300 nan 0.000 0.500 174 D N 1.354 121.853 120.400 0.165 0.000 2.398 174 D HA -0.048 4.593 4.640 0.000 0.000 0.264 174 D C 1.125 177.446 176.300 0.036 0.000 1.263 174 D CA -0.020 54.020 54.000 0.066 0.000 1.037 174 D CB 0.324 41.159 40.800 0.059 0.000 1.101 174 D HN 0.521 nan 8.370 nan 0.000 0.551 175 N N -0.191 118.512 118.700 0.005 0.000 2.398 175 N HA -0.090 4.651 4.740 0.000 0.000 0.188 175 N C -0.511 174.949 175.510 -0.083 0.000 1.122 175 N CA 0.380 53.391 53.050 -0.066 0.000 0.866 175 N CB 0.521 39.037 38.487 0.048 0.000 0.970 175 N HN 0.180 nan 8.380 nan 0.000 0.462 176 K N 1.110 121.500 120.400 -0.016 0.000 2.637 176 K HA 0.412 4.733 4.320 0.000 0.000 0.248 176 K C -0.720 175.991 176.600 0.184 0.000 0.971 176 K CA -0.560 55.758 56.287 0.052 0.000 0.858 176 K CB 2.094 34.438 32.500 -0.259 0.000 1.170 176 K HN 0.180 nan 8.250 nan 0.000 0.443 177 I N -1.539 119.202 120.570 0.283 0.000 3.206 177 I HA 0.734 4.904 4.170 0.000 0.000 0.313 177 I C -0.998 175.258 176.117 0.232 0.000 1.103 177 I CA -1.255 60.188 61.300 0.238 0.000 0.985 177 I CB 2.121 40.184 38.000 0.104 0.000 1.240 177 I HN 0.122 nan 8.210 nan 0.000 0.464 178 V N 2.947 122.990 119.914 0.215 0.000 2.569 178 V HA 0.354 4.474 4.120 0.000 0.000 0.301 178 V C -0.441 175.831 176.094 0.297 0.000 1.044 178 V CA -0.545 61.830 62.300 0.125 0.000 0.874 178 V CB 1.850 33.656 31.823 -0.028 0.000 1.002 178 V HN 0.544 nan 8.190 nan 0.000 0.424 179 V N 5.534 125.618 119.914 0.284 0.000 2.370 179 V HA 0.339 4.459 4.120 0.000 0.000 0.279 179 V C 0.076 176.391 176.094 0.367 0.000 1.029 179 V CA -0.114 62.394 62.300 0.346 0.000 0.870 179 V CB 1.248 33.269 31.823 0.329 0.000 0.984 179 V HN 0.864 nan 8.190 nan 0.000 0.451 180 Y N 5.363 125.836 120.300 0.289 0.000 2.414 180 Y HA 0.303 4.853 4.550 0.000 0.000 0.248 180 Y C 1.707 177.703 175.900 0.160 0.000 1.054 180 Y CA 1.014 59.267 58.100 0.256 0.000 1.156 180 Y CB 0.205 38.905 38.460 0.401 0.000 1.051 180 Y HN 0.413 nan 8.280 nan 0.000 0.485 181 K N -0.099 120.252 120.400 -0.082 0.000 2.409 181 K HA 0.092 4.412 4.320 0.000 0.000 0.237 181 K C 1.042 177.630 176.600 -0.020 0.000 1.083 181 K CA 1.090 57.233 56.287 -0.240 0.000 0.914 181 K CB -0.674 31.603 32.500 -0.371 0.000 1.300 181 K HN 0.532 nan 8.250 nan 0.000 0.454 182 D N 0.698 121.119 120.400 0.035 0.000 2.433 182 D HA 0.069 4.709 4.640 0.000 0.000 0.211 182 D C -0.164 176.202 176.300 0.109 0.000 1.114 182 D CA 0.014 54.049 54.000 0.058 0.000 0.837 182 D CB 0.438 41.257 40.800 0.032 0.000 0.984 182 D HN 0.150 nan 8.370 nan 0.000 0.505 183 E N 0.087 120.408 120.200 0.202 0.000 2.222 183 E HA 0.560 4.911 4.350 0.000 0.000 0.272 183 E C -0.867 175.928 176.600 0.325 0.000 0.982 183 E CA -0.962 55.586 56.400 0.247 0.000 0.842 183 E CB 2.851 32.810 29.700 0.431 0.000 1.144 183 E HN -0.141 nan 8.360 nan 0.000 0.397 184 V N 2.676 122.696 119.914 0.178 0.000 2.709 184 V HA 0.453 4.573 4.120 0.000 0.000 0.308 184 V C -1.207 174.972 176.094 0.141 0.000 1.062 184 V CA -0.799 61.664 62.300 0.271 0.000 0.901 184 V CB 1.011 32.959 31.823 0.208 0.000 1.003 184 V HN 0.501 nan 8.190 nan 0.000 0.425 185 F N 1.680 121.748 119.950 0.197 0.000 2.577 185 F HA 0.537 5.064 4.527 0.000 0.000 0.318 185 F C 0.488 176.387 175.800 0.165 0.000 1.065 185 F CA -1.065 57.043 58.000 0.180 0.000 0.929 185 F CB 1.881 41.007 39.000 0.211 0.000 1.237 185 F HN 0.317 nan 8.300 nan 0.000 0.468 186 N N 2.840 121.729 118.700 0.315 0.000 2.918 186 N HA 0.178 4.918 4.740 0.000 0.000 0.247 186 N C -1.102 174.527 175.510 0.200 0.000 1.117 186 N CA -0.130 53.055 53.050 0.226 0.000 1.005 186 N CB 0.527 39.112 38.487 0.164 0.000 1.297 186 N HN 0.639 nan 8.380 nan 0.000 0.513 187 Q N 0.039 119.960 119.800 0.202 0.000 2.337 187 Q HA 0.175 4.516 4.340 0.000 0.000 0.266 187 Q C -0.407 175.613 176.000 0.033 0.000 1.023 187 Q CA -0.642 55.234 55.803 0.121 0.000 0.829 187 Q CB 2.207 30.983 28.738 0.064 0.000 1.306 187 Q HN 0.261 nan 8.270 nan 0.000 0.449 188 D N 3.769 124.138 120.400 -0.051 0.000 2.982 188 D HA 0.018 4.658 4.640 0.000 0.000 0.238 188 D C -0.412 175.753 176.300 -0.224 0.000 1.168 188 D CA -0.306 53.574 54.000 -0.200 0.000 0.947 188 D CB -0.322 40.416 40.800 -0.103 0.000 1.147 188 D HN 0.349 nan 8.370 nan 0.000 0.450 189 F N -0.463 119.453 119.950 -0.055 0.000 2.604 189 F HA 0.200 4.727 4.527 0.000 0.000 0.390 189 F C -2.208 173.673 175.800 0.134 0.000 1.053 189 F CA -1.852 56.127 58.000 -0.035 0.000 1.256 189 F CB -1.021 37.920 39.000 -0.097 0.000 0.996 189 F HN -0.035 nan 8.300 nan 0.000 0.564 190 P HA 0.087 nan 4.420 nan 0.000 0.266 190 P C -2.307 175.299 177.300 0.510 0.000 1.193 190 P CA -0.355 62.939 63.100 0.323 0.000 0.770 190 P CB 0.129 31.994 31.700 0.275 0.000 0.836 191 P HA -0.103 nan 4.420 nan 0.000 0.278 191 P C 0.466 178.025 177.300 0.432 0.000 1.270 191 P CA 0.026 63.361 63.100 0.391 0.000 0.800 191 P CB 0.121 31.942 31.700 0.200 0.000 1.142 192 Y N 0.849 121.307 120.300 0.264 0.000 2.122 192 Y HA -0.063 4.487 4.550 0.000 0.000 0.249 192 Y C 1.781 177.622 175.900 -0.099 0.000 1.070 192 Y CA 2.122 60.269 58.100 0.079 0.000 1.059 192 Y CB -1.388 37.120 38.460 0.080 0.000 0.988 192 Y HN 0.335 nan 8.280 nan 0.000 0.480 193 G N -0.037 108.301 108.800 -0.770 0.000 3.090 193 G HA2 0.300 4.260 3.960 0.000 0.000 0.259 193 G HA3 0.300 4.260 3.960 0.000 0.000 0.259 193 G C -0.176 174.472 174.900 -0.420 0.000 0.797 193 G CA 0.527 44.921 45.100 -1.176 0.000 2.032 193 G HN 0.368 nan 8.290 nan 0.000 0.614 194 S N -0.696 114.974 115.700 -0.049 0.000 2.976 194 S HA 0.247 4.717 4.470 0.000 0.000 0.252 194 S C 1.211 175.885 174.600 0.123 0.000 0.940 194 S CA -0.236 58.008 58.200 0.073 0.000 1.283 194 S CB 0.607 63.837 63.200 0.050 0.000 1.194 194 S HN 0.706 nan 8.310 nan 0.000 0.662 195 G N 1.723 110.613 108.800 0.149 0.000 2.554 195 G HA2 0.404 4.365 3.960 0.000 0.000 0.238 195 G HA3 0.404 4.365 3.960 0.000 0.000 0.238 195 G C -0.362 174.538 174.900 -0.000 0.000 1.259 195 G CA 0.172 45.293 45.100 0.035 0.000 0.843 195 G HN 0.146 nan 8.290 nan 0.000 0.582 196 Q N 0.899 120.706 119.800 0.013 0.000 2.377 196 Q HA 0.378 4.719 4.340 0.000 0.000 0.271 196 Q C -2.437 173.555 176.000 -0.014 0.000 1.077 196 Q CA -1.947 53.856 55.803 0.000 0.000 0.820 196 Q CB 2.478 31.240 28.738 0.039 0.000 1.347 196 Q HN 0.398 nan 8.270 nan 0.000 0.444 197 P HA -0.024 nan 4.420 nan 0.000 0.269 197 P C 0.484 177.777 177.300 -0.012 0.000 1.209 197 P CA 0.612 63.686 63.100 -0.044 0.000 0.776 197 P CB 0.399 32.054 31.700 -0.074 0.000 0.876 198 G N 1.593 110.397 108.800 0.007 0.000 2.258 198 G HA2 -0.233 3.728 3.960 0.000 0.000 0.274 198 G HA3 -0.233 3.728 3.960 0.000 0.000 0.274 198 G C 0.111 175.056 174.900 0.074 0.000 1.021 198 G CA 0.079 45.179 45.100 -0.000 0.000 0.798 198 G HN 0.668 nan 8.290 nan 0.000 0.507 199 R N -1.493 119.109 120.500 0.170 0.000 2.774 199 R HA 0.469 4.809 4.340 0.000 0.000 0.272 199 R C -0.168 176.315 176.300 0.305 0.000 1.000 199 R CA -1.337 54.949 56.100 0.309 0.000 0.906 199 R CB 0.545 30.977 30.300 0.219 0.000 1.227 199 R HN 0.202 nan 8.270 nan 0.000 0.468 200 F N 1.118 121.179 119.950 0.186 0.000 2.635 200 F HA 0.139 4.666 4.527 0.000 0.000 0.379 200 F C 1.345 177.171 175.800 0.043 0.000 1.094 200 F CA 2.365 60.374 58.000 0.015 0.000 1.300 200 F CB 0.426 39.313 39.000 -0.188 0.000 1.035 200 F HN 0.868 nan 8.300 nan 0.000 0.581 201 G N 4.125 112.723 108.800 -0.337 0.000 2.132 201 G HA2 -0.322 3.639 3.960 0.000 0.000 0.234 201 G HA3 -0.322 3.639 3.960 0.000 0.000 0.234 201 G C 0.912 175.729 174.900 -0.137 0.000 0.989 201 G CA 0.262 45.269 45.100 -0.156 0.000 0.676 201 G HN 0.757 nan 8.290 nan 0.000 0.522 202 D N 0.254 120.600 120.400 -0.089 0.000 2.154 202 D HA -0.128 4.512 4.640 0.000 0.000 0.190 202 D C 1.625 177.822 176.300 -0.171 0.000 1.003 202 D CA 1.815 55.779 54.000 -0.062 0.000 0.849 202 D CB 0.025 40.867 40.800 0.070 0.000 0.942 202 D HN 0.928 nan 8.370 nan 0.000 0.446 203 I N -2.734 117.740 120.570 -0.161 0.000 2.957 203 I HA 0.549 4.719 4.170 0.000 0.000 0.310 203 I C -0.971 175.017 176.117 -0.215 0.000 1.063 203 I CA -0.914 60.263 61.300 -0.205 0.000 1.033 203 I CB 2.216 40.146 38.000 -0.118 0.000 1.230 203 I HN -0.269 nan 8.210 nan 0.000 0.447 204 Q N 2.166 121.862 119.800 -0.173 0.000 2.353 204 Q HA 0.642 4.982 4.340 0.000 0.000 0.275 204 Q C -1.531 174.515 176.000 0.077 0.000 1.029 204 Q CA -0.784 54.922 55.803 -0.161 0.000 0.848 204 Q CB 2.597 31.074 28.738 -0.435 0.000 1.390 204 Q HN 0.953 nan 8.270 nan 0.000 0.401 205 S N 0.047 115.826 115.700 0.132 0.000 2.537 205 S HA 0.475 4.945 4.470 0.000 0.000 0.270 205 S C -0.115 174.554 174.600 0.115 0.000 1.142 205 S CA -0.901 57.392 58.200 0.154 0.000 0.870 205 S CB 2.185 65.414 63.200 0.047 0.000 1.112 205 S HN 0.728 nan 8.310 nan 0.000 0.466 206 R N 1.375 121.891 120.500 0.027 0.000 2.094 206 R HA 0.038 4.378 4.340 0.000 0.000 0.239 206 R C 0.885 177.168 176.300 -0.028 0.000 1.137 206 R CA 2.568 58.651 56.100 -0.029 0.000 0.943 206 R CB -0.717 29.528 30.300 -0.091 0.000 0.850 206 R HN 0.821 nan 8.270 nan 0.000 0.433 207 T N -2.802 111.728 114.554 -0.040 0.000 2.838 207 T HA 0.359 4.709 4.350 0.000 0.000 0.292 207 T C 1.077 175.717 174.700 -0.100 0.000 1.113 207 T CA -0.309 61.752 62.100 -0.066 0.000 1.008 207 T CB 1.337 70.172 68.868 -0.054 0.000 1.259 207 T HN -0.011 nan 8.240 nan 0.000 0.520 208 V N 0.509 120.322 119.914 -0.167 0.000 2.343 208 V HA 0.033 4.153 4.120 0.000 0.000 0.247 208 V C 1.859 177.871 176.094 -0.137 0.000 1.051 208 V CA 1.741 63.912 62.300 -0.215 0.000 1.036 208 V CB -0.840 30.783 31.823 -0.333 0.000 0.654 208 V HN 0.894 nan 8.190 nan 0.000 0.451 209 E N 0.974 121.111 120.200 -0.105 0.000 2.489 209 E HA 0.112 4.462 4.350 0.000 0.000 0.193 209 E C 1.362 177.927 176.600 -0.058 0.000 1.057 209 E CA 0.312 56.667 56.400 -0.076 0.000 0.866 209 E CB 0.214 29.878 29.700 -0.061 0.000 0.916 209 E HN 0.669 nan 8.360 nan 0.000 0.500 210 S N 0.771 116.436 115.700 -0.058 0.000 2.589 210 S HA -0.067 4.403 4.470 0.000 0.000 0.256 210 S C 0.682 175.260 174.600 -0.036 0.000 1.383 210 S CA 0.093 58.267 58.200 -0.043 0.000 0.983 210 S CB 0.477 63.655 63.200 -0.036 0.000 0.908 210 S HN 0.202 nan 8.310 nan 0.000 0.572 211 N N 0.816 119.499 118.700 -0.029 0.000 2.536 211 N HA 0.155 4.895 4.740 0.000 0.000 0.286 211 N C -1.361 174.142 175.510 -0.012 0.000 1.577 211 N CA -0.086 52.948 53.050 -0.028 0.000 0.883 211 N CB 0.206 38.672 38.487 -0.035 0.000 1.390 211 N HN 0.712 nan 8.380 nan 0.000 0.491 212 D N -0.229 120.180 120.400 0.014 0.000 2.720 212 D HA 0.090 4.730 4.640 0.000 0.000 0.285 212 D C 0.304 176.683 176.300 0.132 0.000 1.359 212 D CA -0.491 53.549 54.000 0.065 0.000 0.818 212 D CB -0.212 40.621 40.800 0.055 0.000 1.108 212 D HN -0.011 nan 8.370 nan 0.000 0.474 213 L N 1.841 123.105 121.223 0.069 0.000 2.601 213 L HA 0.194 4.534 4.340 0.000 0.000 0.277 213 L C -0.961 175.977 176.870 0.113 0.000 1.219 213 L CA 0.332 55.214 54.840 0.070 0.000 0.915 213 L CB -0.112 41.950 42.059 0.005 0.000 1.160 213 L HN 0.257 nan 8.230 nan 0.000 0.494 214 Y N 5.190 125.445 120.300 -0.074 0.000 2.446 214 Y HA 0.764 5.314 4.550 0.000 0.000 0.345 214 Y C -0.573 175.221 175.900 -0.176 0.000 0.984 214 Y CA -0.483 57.518 58.100 -0.165 0.000 1.058 214 Y CB 1.530 39.773 38.460 -0.361 0.000 1.220 214 Y HN 0.855 nan 8.280 nan 0.000 0.455 215 A N 4.107 126.486 122.820 -0.735 0.000 2.594 215 A HA 0.684 5.004 4.320 0.000 0.000 0.291 215 A C -1.643 175.463 177.584 -0.797 0.000 1.105 215 A CA -0.827 50.807 52.037 -0.670 0.000 0.694 215 A CB 1.660 20.443 19.000 -0.361 0.000 1.291 215 A HN 0.729 nan 8.150 nan 0.000 0.410 216 N N -0.244 118.128 118.700 -0.546 0.000 2.805 216 N HA 0.136 4.876 4.740 0.000 0.000 0.216 216 N C 0.096 175.443 175.510 -0.271 0.000 1.447 216 N CA 0.532 53.346 53.050 -0.393 0.000 0.785 216 N CB 0.698 38.951 38.487 -0.389 0.000 1.458 216 N HN 0.672 nan 8.380 nan 0.000 0.547 217 T N -1.397 112.982 114.554 -0.293 0.000 3.107 217 T HA 0.363 4.714 4.350 0.000 0.000 0.249 217 T C 0.929 175.519 174.700 -0.184 0.000 1.096 217 T CA 0.310 62.249 62.100 -0.269 0.000 1.012 217 T CB -0.051 68.508 68.868 -0.515 0.000 0.977 217 T HN 0.731 nan 8.240 nan 0.000 0.527 218 A N 0.173 122.900 122.820 -0.155 0.000 2.800 218 A HA -0.075 4.246 4.320 0.000 0.000 0.292 218 A C 0.086 177.619 177.584 -0.085 0.000 1.474 218 A CA 0.174 52.150 52.037 -0.101 0.000 0.744 218 A CB -2.627 16.326 19.000 -0.078 0.000 1.044 218 A HN 0.641 nan 8.150 nan 0.000 0.489 219 L N 0.404 121.559 121.223 -0.113 0.000 2.418 219 L HA 0.576 4.916 4.340 0.000 0.000 0.274 219 L C 0.409 177.254 176.870 -0.041 0.000 1.135 219 L CA 1.058 55.843 54.840 -0.092 0.000 0.870 219 L CB 0.624 42.582 42.059 -0.168 0.000 1.154 219 L HN 0.417 nan 8.230 nan 0.000 0.462 220 K N 5.044 125.461 120.400 0.030 0.000 2.413 220 K HA 0.492 4.812 4.320 0.000 0.000 0.257 220 K C -1.318 175.347 176.600 0.108 0.000 0.946 220 K CA -0.479 55.836 56.287 0.045 0.000 0.823 220 K CB 0.921 33.446 32.500 0.042 0.000 1.109 220 K HN 0.602 nan 8.250 nan 0.000 0.427 221 L N 3.946 125.227 121.223 0.097 0.000 2.361 221 L HA 0.380 4.721 4.340 0.000 0.000 0.278 221 L C 0.209 177.198 176.870 0.199 0.000 1.113 221 L CA -0.424 54.515 54.840 0.165 0.000 0.849 221 L CB 1.150 43.312 42.059 0.172 0.000 1.155 221 L HN 0.768 nan 8.230 nan 0.000 0.452 222 A N 4.859 127.760 122.820 0.136 0.000 2.306 222 A HA 0.555 4.876 4.320 0.000 0.000 0.330 222 A C -0.125 177.380 177.584 -0.131 0.000 1.146 222 A CA -0.707 51.355 52.037 0.040 0.000 0.827 222 A CB 0.846 19.838 19.000 -0.014 0.000 1.178 222 A HN 0.779 nan 8.150 nan 0.000 0.490 223 R N 1.137 121.482 120.500 -0.258 0.000 2.442 223 R HA 0.322 4.662 4.340 0.000 0.000 0.291 223 R C -2.420 173.697 176.300 -0.305 0.000 1.069 223 R CA -1.247 54.507 56.100 -0.576 0.000 1.022 223 R CB 0.131 30.208 30.300 -0.371 0.000 0.976 223 R HN 0.445 nan 8.270 nan 0.000 0.443 224 P HA -0.025 nan 4.420 nan 0.000 0.266 224 P C -1.156 176.137 177.300 -0.012 0.000 1.193 224 P CA 0.338 63.395 63.100 -0.072 0.000 0.770 224 P CB 0.771 32.450 31.700 -0.037 0.000 0.836 225 S N 3.565 119.329 115.700 0.107 0.000 2.429 225 S HA 0.375 4.845 4.470 0.000 0.000 0.302 225 S C -2.227 172.419 174.600 0.078 0.000 1.115 225 S CA -1.138 57.120 58.200 0.096 0.000 1.095 225 S CB 0.061 63.333 63.200 0.121 0.000 0.987 225 S HN 0.352 nan 8.310 nan 0.000 0.474 226 P HA 0.218 nan 4.420 nan 0.000 0.263 226 P C 0.976 178.259 177.300 -0.028 0.000 1.168 226 P CA 1.053 64.146 63.100 -0.012 0.000 0.759 226 P CB 0.195 31.893 31.700 -0.003 0.000 0.782 227 G N 1.722 110.482 108.800 -0.066 0.000 1.674 227 G HA2 -0.079 3.881 3.960 0.000 0.000 0.192 227 G HA3 -0.079 3.881 3.960 0.000 0.000 0.192 227 G C -0.877 173.938 174.900 -0.141 0.000 1.551 227 G CA -0.079 44.972 45.100 -0.082 0.000 1.320 227 G HN 0.613 nan 8.290 nan 0.000 0.432 228 M N 2.630 122.073 119.600 -0.262 0.000 2.072 228 M HA 0.639 5.119 4.480 0.000 0.000 0.331 228 M C 0.453 176.400 176.300 -0.589 0.000 1.004 228 M CA -1.078 54.028 55.300 -0.322 0.000 0.952 228 M CB 1.261 33.708 32.600 -0.254 0.000 1.511 228 M HN 1.170 nan 8.290 nan 0.000 0.422 229 V N 4.610 124.298 119.914 -0.376 0.000 2.617 229 V HA 0.304 4.425 4.120 0.000 0.000 0.304 229 V C -0.055 175.900 176.094 -0.232 0.000 1.040 229 V CA 0.383 62.500 62.300 -0.305 0.000 1.149 229 V CB -1.187 30.515 31.823 -0.202 0.000 0.914 229 V HN 1.016 nan 8.190 nan 0.000 0.487 230 H N 1.515 120.555 119.070 -0.049 0.000 2.905 230 H HA 0.805 5.361 4.556 0.000 0.000 0.280 230 H C -1.637 173.688 175.328 -0.006 0.000 1.445 230 H CA -1.296 54.737 56.048 -0.025 0.000 1.165 230 H CB 2.094 31.843 29.762 -0.022 0.000 1.857 230 H HN 0.483 nan 8.280 nan 0.000 0.567 231 V N 1.973 121.977 119.914 0.151 0.000 2.325 231 V HA 0.296 4.417 4.120 0.000 0.000 0.280 231 V C -2.297 173.849 176.094 0.086 0.000 1.016 231 V CA -1.319 61.045 62.300 0.107 0.000 0.818 231 V CB 0.619 32.519 31.823 0.127 0.000 1.019 231 V HN 0.545 nan 8.190 nan 0.000 0.434 232 P HA 0.579 nan 4.420 nan 0.000 0.282 232 P C -1.467 175.878 177.300 0.074 0.000 1.249 232 P CA -0.165 62.864 63.100 -0.118 0.000 0.806 232 P CB 1.433 33.017 31.700 -0.193 0.000 0.984 233 Y N -2.296 117.964 120.300 -0.067 0.000 2.662 233 Y HA 0.566 5.116 4.550 0.000 0.000 0.334 233 Y C -1.225 174.655 175.900 -0.034 0.000 1.185 233 Y CA -1.088 56.989 58.100 -0.038 0.000 1.074 233 Y CB 0.339 38.778 38.460 -0.036 0.000 1.330 233 Y HN 0.457 nan 8.280 nan 0.000 0.458 234 T N 0.104 114.743 114.554 0.143 0.000 2.888 234 T HA 0.729 5.080 4.350 0.000 0.000 0.284 234 T C -0.685 174.105 174.700 0.149 0.000 1.017 234 T CA -0.551 61.590 62.100 0.069 0.000 1.022 234 T CB 2.714 71.605 68.868 0.038 0.000 1.013 234 T HN 0.928 nan 8.240 nan 0.000 0.465 235 Q N 0.224 120.076 119.800 0.087 0.000 3.249 235 Q HA 0.637 4.977 4.340 0.000 0.000 0.356 235 Q C -1.349 174.600 176.000 -0.086 0.000 0.851 235 Q CA -0.920 54.911 55.803 0.047 0.000 0.846 235 Q CB 2.033 30.863 28.738 0.153 0.000 1.530 235 Q HN 0.800 nan 8.270 nan 0.000 0.443 236 T N 2.739 117.238 114.554 -0.091 0.000 3.335 236 T HA 0.323 4.674 4.350 0.000 0.000 0.321 236 T C -2.812 171.833 174.700 -0.093 0.000 0.960 236 T CA -0.851 61.078 62.100 -0.286 0.000 1.034 236 T CB 1.487 70.215 68.868 -0.232 0.000 1.040 236 T HN 0.410 nan 8.240 nan 0.000 0.454 237 P HA -0.061 nan 4.420 nan 0.000 0.263 237 P C 0.376 177.676 177.300 -0.000 0.000 1.162 237 P CA 0.240 63.308 63.100 -0.053 0.000 0.758 237 P CB 0.438 32.117 31.700 -0.035 0.000 0.773 238 S N 2.723 118.330 115.700 -0.155 0.000 3.480 238 S HA -0.065 4.405 4.470 0.000 0.000 0.411 238 S C 2.054 176.719 174.600 0.109 0.000 1.164 238 S CA 0.347 58.461 58.200 -0.142 0.000 1.084 238 S CB -0.894 62.138 63.200 -0.280 0.000 0.759 238 S HN 0.641 nan 8.310 nan 0.000 0.515 239 G N 5.037 113.947 108.800 0.184 0.000 2.469 239 G HA2 -0.236 3.725 3.960 0.000 0.000 0.220 239 G HA3 -0.236 3.725 3.960 0.000 0.000 0.220 239 G C 0.952 176.023 174.900 0.286 0.000 1.136 239 G CA 0.934 46.184 45.100 0.250 0.000 0.759 239 G HN 0.793 nan 8.290 nan 0.000 0.562 240 F N 1.509 121.488 119.950 0.048 0.000 2.091 240 F HA -0.097 4.430 4.527 0.000 0.000 0.299 240 F C 2.701 178.582 175.800 0.136 0.000 1.103 240 F CA 2.073 60.086 58.000 0.021 0.000 1.228 240 F CB -0.100 38.854 39.000 -0.077 0.000 0.984 240 F HN 0.067 nan 8.300 nan 0.000 0.477 241 K N -1.171 119.347 120.400 0.197 0.000 2.026 241 K HA -0.261 4.059 4.320 0.000 0.000 0.208 241 K C 2.047 178.688 176.600 0.069 0.000 1.048 241 K CA 1.843 58.189 56.287 0.099 0.000 0.929 241 K CB -0.791 31.778 32.500 0.115 0.000 0.713 241 K HN 0.407 nan 8.250 nan 0.000 0.439 242 Y N 0.280 120.611 120.300 0.052 0.000 2.128 242 Y HA -0.302 4.248 4.550 0.000 0.000 0.284 242 Y C 2.066 178.004 175.900 0.065 0.000 1.154 242 Y CA 1.631 59.770 58.100 0.065 0.000 1.149 242 Y CB -0.683 37.839 38.460 0.104 0.000 0.976 242 Y HN 0.239 nan 8.280 nan 0.000 0.505 243 W N 0.580 121.663 121.300 -0.361 0.000 2.338 243 W HA -0.257 4.403 4.660 0.000 0.000 0.304 243 W C 1.875 178.102 176.519 -0.487 0.000 1.212 243 W CA 2.139 59.212 57.345 -0.453 0.000 1.264 243 W CB -0.731 28.604 29.460 -0.207 0.000 1.142 243 W HN 0.148 nan 8.180 nan 0.000 0.512 244 L N 1.260 122.209 121.223 -0.455 0.000 2.051 244 L HA -0.282 4.058 4.340 0.000 0.000 0.214 244 L C 2.400 178.969 176.870 -0.501 0.000 1.076 244 L CA 2.286 56.764 54.840 -0.603 0.000 0.758 244 L CB -1.240 40.610 42.059 -0.349 0.000 0.890 244 L HN 0.014 nan 8.230 nan 0.000 0.433 245 K N -1.411 118.776 120.400 -0.355 0.000 2.116 245 K HA -0.149 4.171 4.320 0.000 0.000 0.203 245 K C 1.963 178.376 176.600 -0.312 0.000 1.052 245 K CA 0.857 56.992 56.287 -0.252 0.000 0.952 245 K CB 0.021 32.451 32.500 -0.116 0.000 0.729 245 K HN 0.171 nan 8.250 nan 0.000 0.446 246 E N 2.448 122.354 120.200 -0.490 0.000 2.004 246 E HA -0.121 4.229 4.350 0.000 0.000 0.192 246 E C -0.369 176.012 176.600 -0.365 0.000 0.987 246 E CA 1.002 57.152 56.400 -0.417 0.000 0.822 246 E CB -0.268 29.057 29.700 -0.624 0.000 0.779 246 E HN 0.149 nan 8.360 nan 0.000 0.458 247 K N 0.853 120.874 120.400 -0.630 0.000 2.386 247 K HA -0.105 4.215 4.320 0.000 0.000 0.255 247 K C 0.726 177.208 176.600 -0.198 0.000 1.134 247 K CA 0.396 56.341 56.287 -0.569 0.000 1.203 247 K CB -0.519 31.091 32.500 -1.484 0.000 0.768 247 K HN 0.247 nan 8.250 nan 0.000 0.501 248 G N 3.881 112.680 108.800 -0.002 0.000 2.311 248 G HA2 -0.036 3.925 3.960 0.000 0.000 0.274 248 G HA3 -0.036 3.925 3.960 0.000 0.000 0.274 248 G C -0.402 174.540 174.900 0.070 0.000 1.511 248 G CA -0.232 44.879 45.100 0.018 0.000 1.041 248 G HN 0.741 nan 8.290 nan 0.000 0.527 249 T N 0.438 114.992 114.554 -0.001 0.000 2.868 249 T HA 0.516 4.866 4.350 0.000 0.000 0.292 249 T C 0.706 175.260 174.700 -0.242 0.000 1.028 249 T CA 0.154 62.212 62.100 -0.069 0.000 1.059 249 T CB 1.297 70.131 68.868 -0.055 0.000 0.991 249 T HN 0.773 nan 8.240 nan 0.000 0.531 250 A N 1.488 124.054 122.820 -0.422 0.000 2.259 250 A HA 0.500 4.821 4.320 0.000 0.000 0.278 250 A C 1.531 178.893 177.584 -0.369 0.000 1.107 250 A CA -0.645 50.912 52.037 -0.800 0.000 0.828 250 A CB 0.008 18.579 19.000 -0.715 0.000 1.111 250 A HN 0.974 nan 8.150 nan 0.000 0.498 251 L N -0.080 120.962 121.223 -0.301 0.000 2.141 251 L HA -0.178 4.162 4.340 0.000 0.000 0.209 251 L C 1.698 178.525 176.870 -0.071 0.000 1.094 251 L CA 1.569 56.355 54.840 -0.091 0.000 0.763 251 L CB -0.464 41.612 42.059 0.028 0.000 0.908 251 L HN 0.868 nan 8.230 nan 0.000 0.437 252 N N -0.223 118.424 118.700 -0.087 0.000 2.242 252 N HA -0.209 4.532 4.740 0.000 0.000 0.193 252 N C 1.111 176.575 175.510 -0.076 0.000 1.000 252 N CA 2.013 55.029 53.050 -0.056 0.000 0.885 252 N CB -0.363 38.094 38.487 -0.050 0.000 0.988 252 N HN 0.504 nan 8.380 nan 0.000 0.444 253 T N -4.736 109.764 114.554 -0.091 0.000 3.209 253 T HA 0.336 4.686 4.350 0.000 0.000 0.295 253 T C 0.614 175.256 174.700 -0.096 0.000 0.977 253 T CA -0.532 61.501 62.100 -0.111 0.000 0.922 253 T CB 0.354 69.166 68.868 -0.092 0.000 1.152 253 T HN 0.031 nan 8.240 nan 0.000 0.527 254 K N 1.066 121.444 120.400 -0.038 0.000 2.438 254 K HA 0.527 4.847 4.320 0.000 0.000 0.206 254 K C 0.579 177.252 176.600 0.122 0.000 1.081 254 K CA -0.307 56.039 56.287 0.098 0.000 1.053 254 K CB 1.185 33.753 32.500 0.112 0.000 0.908 254 K HN 0.358 nan 8.250 nan 0.000 0.556 255 A N 3.503 126.317 122.820 -0.010 0.000 2.524 255 A HA 0.214 4.535 4.320 0.000 0.000 0.250 255 A C -2.340 175.228 177.584 -0.026 0.000 1.078 255 A CA -0.775 51.271 52.037 0.015 0.000 0.761 255 A CB -0.168 18.809 19.000 -0.038 0.000 1.012 255 A HN -0.049 nan 8.150 nan 0.000 0.500 256 P HA 0.304 nan 4.420 nan 0.000 0.277 256 P C 0.043 177.318 177.300 -0.041 0.000 1.276 256 P CA -0.378 62.721 63.100 -0.002 0.000 0.788 256 P CB 0.012 31.722 31.700 0.017 0.000 1.114 257 F N -1.310 118.567 119.950 -0.121 0.000 3.079 257 F HA -0.243 4.284 4.527 0.000 0.000 0.274 257 F C 1.470 177.177 175.800 -0.155 0.000 0.940 257 F CA 0.695 58.580 58.000 -0.193 0.000 0.932 257 F CB -2.436 36.352 39.000 -0.352 0.000 0.891 257 F HN 0.623 nan 8.300 nan 0.000 0.722 258 G N -0.889 107.876 108.800 -0.058 0.000 2.180 258 G HA2 -0.412 3.549 3.960 0.000 0.000 0.263 258 G HA3 -0.412 3.549 3.960 0.000 0.000 0.263 258 G C 0.519 175.393 174.900 -0.044 0.000 0.989 258 G CA 0.060 45.111 45.100 -0.081 0.000 0.692 258 G HN 0.745 nan 8.290 nan 0.000 0.526 259 c N 1.172 119.774 118.600 0.003 0.000 2.642 259 c HA 0.465 5.035 4.570 0.000 0.000 0.420 259 c C 0.674 174.743 174.090 -0.036 0.000 1.349 259 c CA -0.183 56.156 56.329 0.018 0.000 1.821 259 c CB 0.330 42.898 42.510 0.096 0.000 2.637 259 c HN 0.539 nan 8.230 nan 0.000 0.605 260 Q N 5.288 125.069 119.800 -0.031 0.000 2.322 260 Q HA 0.485 4.825 4.340 0.000 0.000 0.265 260 Q C -0.410 175.580 176.000 -0.017 0.000 0.985 260 Q CA -0.431 55.352 55.803 -0.034 0.000 0.849 260 Q CB 1.736 30.459 28.738 -0.025 0.000 1.274 260 Q HN 0.592 nan 8.270 nan 0.000 0.449 261 I N 2.077 122.644 120.570 -0.005 0.000 2.499 261 I HA 0.376 4.546 4.170 0.000 0.000 0.296 261 I C 0.434 176.594 176.117 0.072 0.000 0.992 261 I CA -0.331 61.003 61.300 0.056 0.000 1.297 261 I CB 0.739 38.793 38.000 0.090 0.000 1.410 261 I HN 0.261 nan 8.210 nan 0.000 0.507 262 K N 3.029 123.495 120.400 0.111 0.000 2.443 262 K HA 0.507 4.827 4.320 0.000 0.000 0.251 262 K C 0.487 177.136 176.600 0.081 0.000 0.972 262 K CA -0.445 55.886 56.287 0.075 0.000 0.833 262 K CB 2.195 34.727 32.500 0.054 0.000 1.317 262 K HN 0.653 nan 8.250 nan 0.000 0.441 263 T N -3.000 111.585 114.554 0.051 0.000 3.018 263 T HA -0.022 4.328 4.350 0.000 0.000 0.246 263 T C 1.368 176.077 174.700 0.014 0.000 1.026 263 T CA 0.079 62.203 62.100 0.039 0.000 1.081 263 T CB 0.055 68.951 68.868 0.047 0.000 0.970 263 T HN 0.479 nan 8.240 nan 0.000 0.475 264 N N 2.633 121.340 118.700 0.012 0.000 2.006 264 N HA -0.067 4.673 4.740 0.000 0.000 0.196 264 N C -0.487 175.014 175.510 -0.015 0.000 1.057 264 N CA 1.868 54.920 53.050 0.002 0.000 0.853 264 N CB -0.664 37.826 38.487 0.005 0.000 1.051 264 N HN 0.297 nan 8.380 nan 0.000 0.423 265 P HA 0.123 nan 4.420 nan 0.000 0.240 265 P C -0.364 176.901 177.300 -0.059 0.000 1.190 265 P CA 0.366 63.447 63.100 -0.032 0.000 0.781 265 P CB 0.497 32.191 31.700 -0.011 0.000 0.931 266 V N 0.797 120.689 119.914 -0.038 0.000 3.765 266 V HA -0.181 3.939 4.120 0.000 0.000 0.447 266 V C -0.010 176.096 176.094 0.021 0.000 0.680 266 V CA 0.709 62.975 62.300 -0.057 0.000 1.894 266 V CB -1.730 29.961 31.823 -0.221 0.000 2.321 266 V HN 0.620 nan 8.190 nan 0.000 0.492 267 R N 2.313 122.916 120.500 0.173 0.000 2.747 267 R HA 0.943 5.284 4.340 0.000 0.000 0.272 267 R C -0.754 175.722 176.300 0.294 0.000 1.032 267 R CA -0.373 55.893 56.100 0.277 0.000 0.896 267 R CB 1.757 32.134 30.300 0.127 0.000 1.253 267 R HN 1.664 nan 8.270 nan 0.000 0.461 268 A N 1.907 124.825 122.820 0.164 0.000 2.318 268 A HA 0.722 5.043 4.320 0.000 0.000 0.324 268 A C -0.274 177.320 177.584 0.016 0.000 1.170 268 A CA -0.858 51.173 52.037 -0.011 0.000 0.810 268 A CB 0.988 19.865 19.000 -0.205 0.000 1.198 268 A HN 0.570 nan 8.150 nan 0.000 0.484 269 M N 1.673 121.278 119.600 0.008 0.000 2.598 269 M HA 0.335 4.815 4.480 0.000 0.000 0.317 269 M C 0.121 176.424 176.300 0.004 0.000 1.201 269 M CA -0.566 54.738 55.300 0.007 0.000 0.971 269 M CB 0.920 33.523 32.600 0.006 0.000 1.657 269 M HN 0.777 nan 8.290 nan 0.000 0.470 270 N N -0.813 117.887 118.700 0.001 0.000 2.644 270 N HA -0.177 4.564 4.740 0.000 0.000 0.248 270 N C -0.207 175.308 175.510 0.008 0.000 1.150 270 N CA 0.422 53.472 53.050 0.001 0.000 0.727 270 N CB -1.905 36.580 38.487 -0.003 0.000 1.091 270 N HN 0.688 nan 8.380 nan 0.000 0.556 271 c N 1.222 119.837 118.600 0.025 0.000 2.517 271 c HA 0.229 4.800 4.570 0.000 0.000 0.403 271 c C 1.410 175.493 174.090 -0.011 0.000 1.467 271 c CA -0.061 56.298 56.329 0.050 0.000 1.542 271 c CB -1.157 41.431 42.510 0.130 0.000 2.482 271 c HN 0.448 nan 8.230 nan 0.000 0.610 272 A N 5.860 128.651 122.820 -0.049 0.000 3.016 272 A HA 0.560 4.880 4.320 0.000 0.000 0.303 272 A C -0.380 177.032 177.584 -0.287 0.000 1.507 272 A CA -0.117 51.856 52.037 -0.107 0.000 1.196 272 A CB -0.068 18.903 19.000 -0.048 0.000 1.169 272 A HN 0.758 nan 8.150 nan 0.000 0.544 273 V N 1.169 120.908 119.914 -0.293 0.000 2.612 273 V HA 0.802 4.923 4.120 0.000 0.000 0.301 273 V C 0.474 176.446 176.094 -0.203 0.000 1.059 273 V CA 0.381 62.427 62.300 -0.423 0.000 0.886 273 V CB 1.013 32.441 31.823 -0.659 0.000 1.007 273 V HN 1.781 nan 8.190 nan 0.000 0.426 274 G N 4.800 113.499 108.800 -0.169 0.000 2.409 274 G HA2 0.122 4.082 3.960 0.000 0.000 0.421 274 G HA3 0.122 4.082 3.960 0.000 0.000 0.421 274 G C -1.250 173.619 174.900 -0.052 0.000 1.259 274 G CA -0.148 44.900 45.100 -0.087 0.000 1.011 274 G HN 1.597 nan 8.290 nan 0.000 0.497 275 N N -1.490 117.194 118.700 -0.026 0.000 2.610 275 N HA 0.727 5.467 4.740 0.000 0.000 0.264 275 N C -1.068 174.442 175.510 -0.000 0.000 1.348 275 N CA -0.976 52.068 53.050 -0.011 0.000 0.819 275 N CB 1.514 39.991 38.487 -0.018 0.000 1.521 275 N HN 0.888 nan 8.380 nan 0.000 0.497 276 I N -0.003 120.569 120.570 0.004 0.000 2.439 276 I HA 0.401 4.571 4.170 0.000 0.000 0.283 276 I C -2.490 173.605 176.117 -0.036 0.000 1.023 276 I CA -1.910 59.401 61.300 0.020 0.000 1.100 276 I CB 2.288 40.331 38.000 0.072 0.000 1.238 276 I HN 0.355 nan 8.210 nan 0.000 0.445 277 P HA 0.284 nan 4.420 nan 0.000 0.284 277 P C -0.707 176.473 177.300 -0.200 0.000 1.253 277 P CA -0.179 62.844 63.100 -0.128 0.000 0.800 277 P CB 2.050 33.696 31.700 -0.091 0.000 0.961 278 V N -0.342 119.371 119.914 -0.335 0.000 3.158 278 V HA 0.958 5.078 4.120 0.000 0.000 0.311 278 V C -0.611 175.212 176.094 -0.452 0.000 1.181 278 V CA -1.101 60.904 62.300 -0.491 0.000 1.054 278 V CB 1.693 33.088 31.823 -0.713 0.000 1.085 278 V HN 0.811 nan 8.190 nan 0.000 0.446 279 S N 1.075 116.496 115.700 -0.465 0.000 2.543 279 S HA 0.884 5.354 4.470 0.000 0.000 0.274 279 S C -1.103 173.223 174.600 -0.458 0.000 1.149 279 S CA -0.793 57.153 58.200 -0.423 0.000 0.866 279 S CB 1.712 64.748 63.200 -0.273 0.000 1.111 279 S HN 1.025 nan 8.310 nan 0.000 0.457 280 M N 1.660 121.013 119.600 -0.411 0.000 2.907 280 M HA 0.532 5.012 4.480 0.000 0.000 0.282 280 M C -0.908 175.312 176.300 -0.134 0.000 1.259 280 M CA -0.759 54.302 55.300 -0.398 0.000 0.753 280 M CB 1.273 33.509 32.600 -0.607 0.000 1.744 280 M HN 0.638 nan 8.290 nan 0.000 0.434 281 N N 2.084 120.750 118.700 -0.056 0.000 3.229 281 N HA 0.540 5.280 4.740 0.000 0.000 0.275 281 N C -1.671 173.898 175.510 0.099 0.000 1.225 281 N CA 0.156 53.243 53.050 0.062 0.000 1.119 281 N CB -0.168 38.362 38.487 0.071 0.000 1.392 281 N HN 0.415 nan 8.380 nan 0.000 0.520 282 L N 0.680 121.989 121.223 0.143 0.000 2.549 282 L HA 0.442 4.782 4.340 0.000 0.000 0.259 282 L C -2.584 174.398 176.870 0.188 0.000 0.934 282 L CA -1.751 53.169 54.840 0.134 0.000 0.865 282 L CB 3.346 45.562 42.059 0.261 0.000 1.352 282 L HN 0.022 nan 8.230 nan 0.000 0.410 283 P HA 0.109 nan 4.420 nan 0.000 0.271 283 P C -0.586 176.745 177.300 0.052 0.000 1.218 283 P CA -0.172 63.067 63.100 0.232 0.000 0.780 283 P CB 1.030 32.860 31.700 0.218 0.000 0.901 284 D N 0.172 120.548 120.400 -0.041 0.000 2.403 284 D HA -0.122 4.518 4.640 0.000 0.000 0.227 284 D C 1.850 178.110 176.300 -0.066 0.000 0.995 284 D CA 1.231 55.082 54.000 -0.248 0.000 0.928 284 D CB -0.201 40.515 40.800 -0.139 0.000 0.887 284 D HN 0.375 nan 8.370 nan 0.000 0.529 285 S N -0.050 115.660 115.700 0.017 0.000 2.371 285 S HA 0.015 4.485 4.470 0.000 0.000 0.221 285 S C 2.128 176.753 174.600 0.042 0.000 1.036 285 S CA 0.566 58.787 58.200 0.036 0.000 0.965 285 S CB -0.331 62.899 63.200 0.050 0.000 0.845 285 S HN 0.188 nan 8.310 nan 0.000 0.475 286 A N 0.493 123.344 122.820 0.051 0.000 2.066 286 A HA 0.319 4.640 4.320 0.000 0.000 0.218 286 A C 0.637 178.245 177.584 0.039 0.000 1.157 286 A CA 0.175 52.231 52.037 0.031 0.000 0.670 286 A CB -0.723 18.286 19.000 0.014 0.000 0.804 286 A HN 0.513 nan 8.150 nan 0.000 0.453 287 F N 0.451 120.342 119.950 -0.097 0.000 2.429 287 F HA 0.398 4.925 4.527 0.000 0.000 0.348 287 F C 0.189 175.964 175.800 -0.041 0.000 1.109 287 F CA 0.971 58.919 58.000 -0.086 0.000 1.232 287 F CB 1.274 40.119 39.000 -0.258 0.000 1.157 287 F HN -0.127 nan 8.300 nan 0.000 0.564 288 T N 4.364 118.977 114.554 0.099 0.000 3.548 288 T HA 0.255 4.605 4.350 0.000 0.000 0.329 288 T C -0.452 174.284 174.700 0.059 0.000 0.960 288 T CA -0.852 61.297 62.100 0.083 0.000 1.041 288 T CB 0.819 69.709 68.868 0.037 0.000 1.065 288 T HN 0.439 nan 8.240 nan 0.000 0.459 289 R N 2.102 122.654 120.500 0.087 0.000 2.539 289 R HA 0.504 4.844 4.340 0.000 0.000 0.275 289 R C -0.143 176.136 176.300 -0.034 0.000 1.077 289 R CA -0.587 55.518 56.100 0.008 0.000 1.097 289 R CB 0.563 30.894 30.300 0.050 0.000 1.018 289 R HN 0.412 nan 8.270 nan 0.000 0.483 290 I N 2.911 123.427 120.570 -0.090 0.000 2.433 290 I HA 0.249 4.419 4.170 0.000 0.000 0.292 290 I C -0.342 175.731 176.117 -0.074 0.000 1.001 290 I CA -0.646 60.607 61.300 -0.078 0.000 1.119 290 I CB 1.833 39.785 38.000 -0.081 0.000 1.289 290 I HN 0.297 nan 8.210 nan 0.000 0.438 291 V N 5.933 125.827 119.914 -0.033 0.000 2.380 291 V HA 0.277 4.397 4.120 0.000 0.000 0.272 291 V C -0.015 176.081 176.094 0.004 0.000 1.011 291 V CA -0.708 61.593 62.300 0.001 0.000 0.826 291 V CB 0.882 32.741 31.823 0.060 0.000 1.040 291 V HN 0.802 nan 8.190 nan 0.000 0.441 292 E N 3.138 123.326 120.200 -0.020 0.000 2.103 292 E HA 0.764 5.114 4.350 0.000 0.000 0.254 292 E C -0.232 176.372 176.600 0.006 0.000 0.940 292 E CA -0.482 55.912 56.400 -0.010 0.000 0.771 292 E CB 1.904 31.588 29.700 -0.027 0.000 1.153 292 E HN 0.591 nan 8.360 nan 0.000 0.428 293 A N 4.555 127.398 122.820 0.038 0.000 2.312 293 A HA 0.535 4.855 4.320 0.000 0.000 0.328 293 A C -2.150 175.460 177.584 0.043 0.000 1.158 293 A CA -1.750 50.323 52.037 0.060 0.000 0.821 293 A CB 0.346 19.409 19.000 0.106 0.000 1.170 293 A HN 0.583 nan 8.150 nan 0.000 0.490 294 P HA 0.099 nan 4.420 nan 0.000 0.265 294 P C -0.391 176.931 177.300 0.037 0.000 1.222 294 P CA 0.383 63.506 63.100 0.038 0.000 0.767 294 P CB 0.079 31.803 31.700 0.040 0.000 0.801 295 T N 5.360 119.936 114.554 0.036 0.000 2.779 295 T HA 0.398 4.748 4.350 0.000 0.000 0.296 295 T C 0.722 175.450 174.700 0.046 0.000 0.938 295 T CA -0.056 62.065 62.100 0.034 0.000 1.119 295 T CB -0.245 68.639 68.868 0.028 0.000 0.891 295 T HN 0.371 nan 8.240 nan 0.000 0.526 296 I N 2.148 122.742 120.570 0.041 0.000 2.646 296 I HA 0.849 5.019 4.170 0.000 0.000 0.299 296 I C -0.542 175.609 176.117 0.057 0.000 1.036 296 I CA -1.410 59.931 61.300 0.069 0.000 1.074 296 I CB 1.784 39.811 38.000 0.045 0.000 1.258 296 I HN 0.625 nan 8.210 nan 0.000 0.430 297 I N 0.137 120.756 120.570 0.082 0.000 3.191 297 I HA 0.619 4.789 4.170 0.000 0.000 0.313 297 I C -0.869 175.289 176.117 0.069 0.000 1.193 297 I CA -0.821 60.512 61.300 0.055 0.000 0.968 297 I CB 1.974 39.994 38.000 0.034 0.000 1.262 297 I HN 0.765 nan 8.210 nan 0.000 0.456 298 D N 1.735 122.158 120.400 0.039 0.000 2.718 298 D HA -0.160 4.480 4.640 0.000 0.000 0.242 298 D C -1.107 175.226 176.300 0.054 0.000 1.123 298 D CA 0.466 54.486 54.000 0.032 0.000 0.690 298 D CB -0.459 40.355 40.800 0.024 0.000 1.059 298 D HN 0.569 nan 8.370 nan 0.000 0.429 299 L N 0.709 121.957 121.223 0.043 0.000 2.439 299 L HA 0.560 4.900 4.340 0.000 0.000 0.269 299 L C 0.207 177.087 176.870 0.015 0.000 1.179 299 L CA 0.695 55.563 54.840 0.047 0.000 0.828 299 L CB 1.298 43.359 42.059 0.004 0.000 1.106 299 L HN 0.207 nan 8.230 nan 0.000 0.467 300 T N 3.755 118.323 114.554 0.023 0.000 3.237 300 T HA 0.223 4.574 4.350 0.000 0.000 0.319 300 T C -1.112 173.572 174.700 -0.027 0.000 1.037 300 T CA -0.432 61.661 62.100 -0.012 0.000 1.048 300 T CB 0.872 69.737 68.868 -0.004 0.000 1.081 300 T HN 0.742 nan 8.240 nan 0.000 0.455 301 c N 3.414 121.967 118.600 -0.078 0.000 2.401 301 c HA 0.835 5.406 4.570 0.000 0.000 0.365 301 c C -0.003 174.030 174.090 -0.095 0.000 1.250 301 c CA 0.181 56.441 56.329 -0.115 0.000 2.131 301 c CB -0.191 42.182 42.510 -0.228 0.000 2.445 301 c HN 0.963 nan 8.230 nan 0.000 0.550 302 T N 4.655 119.165 114.554 -0.072 0.000 3.355 302 T HA 0.272 4.622 4.350 0.000 0.000 0.324 302 T C -0.869 173.824 174.700 -0.011 0.000 0.932 302 T CA -0.370 61.706 62.100 -0.040 0.000 1.032 302 T CB 0.950 69.809 68.868 -0.015 0.000 1.027 302 T HN 0.503 nan 8.240 nan 0.000 0.456 303 V N 2.994 122.909 119.914 0.001 0.000 2.408 303 V HA 0.533 4.654 4.120 0.000 0.000 0.267 303 V C 1.333 177.481 176.094 0.090 0.000 1.047 303 V CA -0.248 62.101 62.300 0.081 0.000 0.937 303 V CB 0.395 32.298 31.823 0.133 0.000 0.999 303 V HN 1.082 nan 8.190 nan 0.000 0.472 304 A N 5.187 128.062 122.820 0.092 0.000 1.833 304 A HA 0.162 4.482 4.320 0.000 0.000 0.215 304 A C 1.180 178.804 177.584 0.067 0.000 1.275 304 A CA 1.331 53.404 52.037 0.060 0.000 0.602 304 A CB -0.411 18.613 19.000 0.039 0.000 0.929 304 A HN 0.787 nan 8.150 nan 0.000 0.462 305 T N -3.705 110.887 114.554 0.064 0.000 2.940 305 T HA 0.528 4.878 4.350 0.000 0.000 0.288 305 T C -0.738 173.998 174.700 0.059 0.000 1.033 305 T CA -0.473 61.655 62.100 0.047 0.000 1.033 305 T CB 1.232 70.109 68.868 0.014 0.000 1.079 305 T HN 0.970 nan 8.240 nan 0.000 0.496 306 c N 2.056 120.673 118.600 0.030 0.000 2.931 306 c HA 0.680 5.250 4.570 0.000 0.000 0.370 306 c C -0.733 173.330 174.090 -0.045 0.000 1.071 306 c CA -0.233 56.084 56.329 -0.020 0.000 1.266 306 c CB 0.499 43.072 42.510 0.106 0.000 1.691 306 c HN 1.103 nan 8.230 nan 0.000 0.511 307 T N 5.060 119.560 114.554 -0.090 0.000 2.823 307 T HA 0.354 4.705 4.350 0.000 0.000 0.279 307 T C 0.640 175.329 174.700 -0.019 0.000 0.998 307 T CA -0.096 61.977 62.100 -0.044 0.000 0.994 307 T CB 1.141 69.984 68.868 -0.042 0.000 0.960 307 T HN 0.825 nan 8.240 nan 0.000 0.448 308 H N 2.758 121.783 119.070 -0.076 0.000 3.931 308 H HA -0.078 4.478 4.556 0.000 0.000 0.226 308 H C 0.751 176.020 175.328 -0.099 0.000 0.934 308 H CA 1.074 57.080 56.048 -0.071 0.000 1.322 308 H CB -0.370 29.363 29.762 -0.048 0.000 2.219 308 H HN 0.520 nan 8.280 nan 0.000 1.328 309 S N 0.050 115.717 115.700 -0.056 0.000 3.919 309 S HA 0.300 4.770 4.470 0.000 0.000 0.245 309 S C -0.160 174.363 174.600 -0.129 0.000 1.344 309 S CA -0.074 58.026 58.200 -0.167 0.000 0.896 309 S CB -0.083 62.934 63.200 -0.306 0.000 1.557 309 S HN 0.526 nan 8.310 nan 0.000 0.468 310 S N 1.860 117.484 115.700 -0.128 0.000 2.566 310 S HA 0.239 4.709 4.470 0.000 0.000 0.273 310 S C -1.472 173.023 174.600 -0.175 0.000 1.157 310 S CA -0.893 57.232 58.200 -0.125 0.000 0.938 310 S CB 0.742 63.890 63.200 -0.087 0.000 1.087 310 S HN 0.399 nan 8.310 nan 0.000 0.474 311 D N 3.331 123.620 120.400 -0.185 0.000 2.899 311 D HA 0.054 4.695 4.640 0.000 0.000 0.254 311 D C 0.115 176.334 176.300 -0.135 0.000 1.320 311 D CA 1.270 55.100 54.000 -0.283 0.000 0.929 311 D CB -0.969 39.770 40.800 -0.102 0.000 1.148 311 D HN 0.554 nan 8.370 nan 0.000 0.571 312 F N 0.029 119.905 119.950 -0.124 0.000 2.797 312 F HA -0.208 4.320 4.527 0.000 0.000 0.273 312 F C 1.665 177.366 175.800 -0.164 0.000 1.020 312 F CA 0.380 58.293 58.000 -0.145 0.000 0.961 312 F CB -1.449 37.513 39.000 -0.063 0.000 1.020 312 F HN 0.474 nan 8.300 nan 0.000 0.840 313 G N 0.284 108.989 108.800 -0.158 0.000 3.042 313 G HA2 0.420 4.380 3.960 0.000 0.000 0.212 313 G HA3 0.420 4.380 3.960 0.000 0.000 0.212 313 G C 0.832 175.564 174.900 -0.281 0.000 1.166 313 G CA 0.393 45.398 45.100 -0.157 0.000 0.767 313 G HN 0.827 nan 8.290 nan 0.000 0.546 314 G N -0.859 107.573 108.800 -0.612 0.000 2.471 314 G HA2 0.504 4.464 3.960 0.000 0.000 0.332 314 G HA3 0.504 4.464 3.960 0.000 0.000 0.332 314 G C -1.450 173.251 174.900 -0.330 0.000 1.176 314 G CA -0.493 44.082 45.100 -0.875 0.000 0.949 314 G HN 0.236 nan 8.290 nan 0.000 0.488 315 V N 1.549 121.560 119.914 0.162 0.000 2.462 315 V HA 0.360 4.480 4.120 0.000 0.000 0.288 315 V C -0.118 176.154 176.094 0.296 0.000 1.020 315 V CA -0.509 61.871 62.300 0.134 0.000 0.857 315 V CB 1.028 32.802 31.823 -0.081 0.000 1.013 315 V HN 0.583 nan 8.190 nan 0.000 0.431 316 L N 3.331 124.733 121.223 0.298 0.000 2.360 316 L HA 0.769 5.109 4.340 0.000 0.000 0.271 316 L C 0.196 177.107 176.870 0.068 0.000 1.057 316 L CA -0.152 54.769 54.840 0.135 0.000 0.803 316 L CB 2.003 44.103 42.059 0.069 0.000 1.207 316 L HN 0.571 nan 8.230 nan 0.000 0.445 317 T N 2.982 117.556 114.554 0.033 0.000 2.937 317 T HA 0.492 4.842 4.350 0.000 0.000 0.297 317 T C -0.519 174.203 174.700 0.035 0.000 0.991 317 T CA -0.463 61.660 62.100 0.038 0.000 0.990 317 T CB 1.121 70.009 68.868 0.033 0.000 0.991 317 T HN 0.257 nan 8.240 nan 0.000 0.440 318 L N 3.705 124.968 121.223 0.067 0.000 2.282 318 L HA 0.623 4.963 4.340 0.000 0.000 0.288 318 L C 0.958 177.960 176.870 0.220 0.000 1.033 318 L CA -0.852 54.045 54.840 0.095 0.000 0.807 318 L CB 1.523 43.613 42.059 0.052 0.000 1.209 318 L HN 0.687 nan 8.230 nan 0.000 0.423 319 T N 0.230 114.888 114.554 0.173 0.000 2.929 319 T HA 0.729 5.079 4.350 0.000 0.000 0.284 319 T C -0.602 174.237 174.700 0.232 0.000 1.014 319 T CA -0.334 61.843 62.100 0.129 0.000 1.051 319 T CB 1.663 70.540 68.868 0.015 0.000 1.028 319 T HN 0.599 nan 8.240 nan 0.000 0.485 320 Y N -1.390 118.903 120.300 -0.012 0.000 2.952 320 Y HA 0.696 5.246 4.550 0.000 0.000 0.346 320 Y C -1.857 174.039 175.900 -0.007 0.000 1.388 320 Y CA -1.565 56.528 58.100 -0.011 0.000 1.097 320 Y CB 0.891 39.346 38.460 -0.008 0.000 1.732 320 Y HN 0.691 nan 8.280 nan 0.000 0.431 321 K N 0.998 121.452 120.400 0.090 0.000 2.507 321 K HA 0.545 4.865 4.320 0.000 0.000 0.251 321 K C -1.320 175.387 176.600 0.177 0.000 0.943 321 K CA -0.787 55.514 56.287 0.023 0.000 0.794 321 K CB 2.445 34.950 32.500 0.008 0.000 1.188 321 K HN 0.833 nan 8.250 nan 0.000 0.428 322 T N -0.259 114.385 114.554 0.149 0.000 2.950 322 T HA 0.231 4.581 4.350 0.000 0.000 0.288 322 T C 0.724 175.471 174.700 0.078 0.000 1.035 322 T CA -0.619 61.578 62.100 0.161 0.000 1.028 322 T CB 0.892 69.893 68.868 0.222 0.000 1.109 322 T HN 0.742 nan 8.240 nan 0.000 0.514 323 N N 1.354 120.093 118.700 0.064 0.000 2.414 323 N HA 0.136 4.876 4.740 0.000 0.000 0.177 323 N C -0.312 175.218 175.510 0.034 0.000 1.062 323 N CA -0.006 53.067 53.050 0.038 0.000 0.890 323 N CB 0.444 38.949 38.487 0.030 0.000 1.070 323 N HN 0.523 nan 8.380 nan 0.000 0.454 324 K N 0.783 121.209 120.400 0.043 0.000 2.565 324 K HA 0.270 4.590 4.320 0.000 0.000 0.251 324 K C -1.379 175.249 176.600 0.047 0.000 0.956 324 K CA -0.706 55.602 56.287 0.035 0.000 0.809 324 K CB 1.735 34.250 32.500 0.024 0.000 1.267 324 K HN -0.055 nan 8.250 nan 0.000 0.438 325 N N 1.374 120.100 118.700 0.044 0.000 2.454 325 N HA 0.143 4.883 4.740 0.000 0.000 0.260 325 N C 0.057 175.592 175.510 0.041 0.000 1.218 325 N CA 0.623 53.705 53.050 0.053 0.000 0.904 325 N CB 1.341 39.853 38.487 0.042 0.000 1.065 325 N HN 0.870 nan 8.380 nan 0.000 0.462 326 G N 0.510 109.337 108.800 0.046 0.000 2.827 326 G HA2 0.217 4.177 3.960 0.000 0.000 0.202 326 G HA3 0.217 4.177 3.960 0.000 0.000 0.202 326 G C -1.602 173.319 174.900 0.035 0.000 1.185 326 G CA -0.227 44.893 45.100 0.033 0.000 0.920 326 G HN 0.433 nan 8.290 nan 0.000 0.550 327 D N -0.349 120.075 120.400 0.039 0.000 2.478 327 D HA 0.457 5.097 4.640 0.000 0.000 0.240 327 D C -0.792 175.553 176.300 0.076 0.000 1.364 327 D CA -0.122 53.908 54.000 0.049 0.000 0.987 327 D CB 1.658 42.491 40.800 0.056 0.000 1.328 327 D HN 0.345 nan 8.370 nan 0.000 0.584 328 c N 1.150 119.773 118.600 0.037 0.000 2.345 328 c HA 0.684 5.255 4.570 0.000 0.000 0.370 328 c C 0.551 174.648 174.090 0.011 0.000 1.209 328 c CA -0.425 55.925 56.329 0.035 0.000 2.133 328 c CB 1.236 43.728 42.510 -0.029 0.000 2.293 328 c HN 0.665 nan 8.230 nan 0.000 0.544 329 S N 0.629 116.324 115.700 -0.009 0.000 2.509 329 S HA 0.715 5.185 4.470 0.000 0.000 0.297 329 S C -0.740 173.758 174.600 -0.170 0.000 1.118 329 S CA -0.576 57.559 58.200 -0.108 0.000 1.074 329 S CB 1.109 64.247 63.200 -0.103 0.000 1.038 329 S HN 0.976 nan 8.310 nan 0.000 0.498 330 V N 0.283 120.010 119.914 -0.312 0.000 2.513 330 V HA 0.745 4.866 4.120 0.000 0.000 0.299 330 V C -0.812 175.009 176.094 -0.456 0.000 1.035 330 V CA -0.438 61.716 62.300 -0.243 0.000 0.889 330 V CB 1.128 32.879 31.823 -0.120 0.000 0.988 330 V HN 1.018 nan 8.190 nan 0.000 0.440 331 H N 1.957 121.056 119.070 0.049 0.000 2.990 331 H HA 0.663 5.220 4.556 0.000 0.000 0.343 331 H C -0.987 174.395 175.328 0.090 0.000 1.270 331 H CA -0.499 55.560 56.048 0.018 0.000 1.118 331 H CB 2.267 31.982 29.762 -0.077 0.000 1.861 331 H HN 0.820 nan 8.280 nan 0.000 0.544 332 S N 0.088 115.898 115.700 0.183 0.000 2.605 332 S HA 0.258 4.728 4.470 0.000 0.000 0.308 332 S C -0.627 174.027 174.600 0.091 0.000 1.113 332 S CA -0.578 57.758 58.200 0.227 0.000 1.049 332 S CB 0.132 63.457 63.200 0.208 0.000 1.001 332 S HN 0.567 nan 8.310 nan 0.000 0.480 333 H N 2.143 121.277 119.070 0.107 0.000 2.537 333 H HA 0.439 4.995 4.556 0.000 0.000 0.295 333 H C -0.293 175.076 175.328 0.067 0.000 1.054 333 H CA -0.101 55.984 56.048 0.062 0.000 1.156 333 H CB 0.316 30.099 29.762 0.035 0.000 1.468 333 H HN 0.295 nan 8.280 nan 0.000 0.551 334 S N 0.959 116.769 115.700 0.183 0.000 2.756 334 S HA 0.050 4.520 4.470 0.000 0.000 0.303 334 S C 0.610 175.263 174.600 0.087 0.000 1.135 334 S CA -1.083 57.202 58.200 0.142 0.000 1.066 334 S CB 0.892 64.209 63.200 0.196 0.000 1.008 334 S HN 0.519 nan 8.310 nan 0.000 0.482 335 N N 1.887 120.619 118.700 0.053 0.000 2.503 335 N HA -0.109 4.632 4.740 0.000 0.000 0.189 335 N C 1.003 176.518 175.510 0.008 0.000 1.048 335 N CA 0.550 53.614 53.050 0.023 0.000 0.905 335 N CB -0.250 38.247 38.487 0.017 0.000 0.951 335 N HN 0.416 nan 8.380 nan 0.000 0.446 336 V N -1.308 118.619 119.914 0.022 0.000 3.510 336 V HA 0.376 4.497 4.120 0.000 0.000 0.270 336 V C 0.552 176.607 176.094 -0.065 0.000 1.201 336 V CA 0.748 63.048 62.300 0.000 0.000 1.166 336 V CB -0.953 30.891 31.823 0.036 0.000 0.825 336 V HN 0.591 nan 8.190 nan 0.000 0.484 337 A N -0.562 122.199 122.820 -0.098 0.000 2.520 337 A HA 0.743 5.063 4.320 0.000 0.000 0.298 337 A C -0.271 177.255 177.584 -0.097 0.000 1.051 337 A CA 0.006 51.906 52.037 -0.229 0.000 0.690 337 A CB 1.637 20.149 19.000 -0.813 0.000 1.281 337 A HN 0.341 nan 8.150 nan 0.000 0.402 338 T N 0.053 114.575 114.554 -0.053 0.000 2.876 338 T HA 0.674 5.024 4.350 0.000 0.000 0.289 338 T C -0.793 174.010 174.700 0.172 0.000 1.014 338 T CA -0.637 61.478 62.100 0.025 0.000 0.986 338 T CB 1.132 69.971 68.868 -0.048 0.000 1.021 338 T HN 0.361 nan 8.240 nan 0.000 0.458 339 L N 2.693 124.019 121.223 0.173 0.000 2.307 339 L HA 0.442 4.783 4.340 0.000 0.000 0.282 339 L C 1.717 178.658 176.870 0.119 0.000 1.051 339 L CA -0.159 54.800 54.840 0.197 0.000 0.804 339 L CB 1.340 43.470 42.059 0.118 0.000 1.197 339 L HN 0.923 nan 8.230 nan 0.000 0.431 340 Q N 2.365 122.139 119.800 -0.044 0.000 1.941 340 Q HA -0.052 4.288 4.340 0.000 0.000 0.201 340 Q C 0.199 176.010 176.000 -0.315 0.000 0.982 340 Q CA 0.973 56.424 55.803 -0.587 0.000 0.839 340 Q CB 0.103 28.166 28.738 -1.126 0.000 0.904 340 Q HN 0.683 nan 8.270 nan 0.000 0.427 341 E N -0.397 119.678 120.200 -0.209 0.000 2.408 341 E HA 0.133 4.483 4.350 0.000 0.000 0.259 341 E C -0.535 176.010 176.600 -0.092 0.000 1.110 341 E CA 0.554 56.875 56.400 -0.131 0.000 0.929 341 E CB 1.033 30.679 29.700 -0.090 0.000 0.971 341 E HN 0.412 nan 8.360 nan 0.000 0.438 342 A N 0.774 123.546 122.820 -0.079 0.000 2.571 342 A HA 0.220 4.541 4.320 0.000 0.000 0.274 342 A C 0.374 177.872 177.584 -0.144 0.000 1.196 342 A CA 0.370 52.340 52.037 -0.112 0.000 0.957 342 A CB 0.451 19.424 19.000 -0.045 0.000 1.150 342 A HN 0.648 nan 8.150 nan 0.000 0.539 343 T N -1.543 112.954 114.554 -0.094 0.000 2.775 343 T HA 0.616 4.967 4.350 0.000 0.000 0.320 343 T C -1.889 172.786 174.700 -0.041 0.000 1.597 343 T CA 0.370 62.430 62.100 -0.067 0.000 1.022 343 T CB 1.324 70.180 68.868 -0.019 0.000 1.485 343 T HN 1.452 nan 8.240 nan 0.000 0.494 344 A N 2.541 125.344 122.820 -0.029 0.000 2.566 344 A HA 0.728 5.048 4.320 0.000 0.000 0.297 344 A C -1.177 176.402 177.584 -0.007 0.000 1.059 344 A CA -0.885 51.142 52.037 -0.017 0.000 0.691 344 A CB 1.413 20.395 19.000 -0.029 0.000 1.282 344 A HN 0.821 nan 8.150 nan 0.000 0.401 345 K N 0.931 121.339 120.400 0.013 0.000 2.322 345 K HA 0.449 4.770 4.320 0.000 0.000 0.283 345 K C -0.726 175.896 176.600 0.037 0.000 1.042 345 K CA -0.265 56.038 56.287 0.026 0.000 0.958 345 K CB 1.419 33.940 32.500 0.034 0.000 0.984 345 K HN 0.347 nan 8.250 nan 0.000 0.473 346 V N 4.619 124.557 119.914 0.039 0.000 2.318 346 V HA 0.140 4.260 4.120 0.000 0.000 0.271 346 V C 0.156 176.343 176.094 0.154 0.000 1.030 346 V CA -0.532 61.819 62.300 0.085 0.000 0.844 346 V CB 0.685 32.515 31.823 0.012 0.000 1.015 346 V HN 0.639 nan 8.190 nan 0.000 0.460 347 K N 2.426 122.950 120.400 0.206 0.000 2.098 347 K HA 0.296 4.617 4.320 0.000 0.000 0.258 347 K C 1.171 177.844 176.600 0.121 0.000 0.973 347 K CA -0.409 55.957 56.287 0.131 0.000 0.898 347 K CB 1.728 34.282 32.500 0.090 0.000 1.057 347 K HN 0.537 nan 8.250 nan 0.000 0.447 348 T N 1.576 116.161 114.554 0.051 0.000 3.098 348 T HA -0.033 4.317 4.350 0.000 0.000 0.266 348 T C 1.449 176.103 174.700 -0.076 0.000 1.145 348 T CA 1.452 63.551 62.100 -0.002 0.000 1.092 348 T CB -0.185 68.684 68.868 0.001 0.000 0.908 348 T HN 0.638 nan 8.240 nan 0.000 0.526 349 A N 0.630 123.411 122.820 -0.064 0.000 1.877 349 A HA 0.337 4.657 4.320 0.000 0.000 0.216 349 A C 2.065 179.520 177.584 -0.214 0.000 1.186 349 A CA 1.557 53.538 52.037 -0.093 0.000 0.620 349 A CB -1.041 17.935 19.000 -0.041 0.000 0.822 349 A HN 1.266 nan 8.150 nan 0.000 0.443 350 G N -2.331 106.242 108.800 -0.377 0.000 2.138 350 G HA2 -0.128 3.832 3.960 0.000 0.000 0.193 350 G HA3 -0.128 3.832 3.960 0.000 0.000 0.193 350 G C -0.193 174.398 174.900 -0.515 0.000 0.998 350 G CA 0.216 44.764 45.100 -0.921 0.000 0.668 350 G HN 0.396 nan 8.290 nan 0.000 0.516 351 K N 0.427 120.792 120.400 -0.058 0.000 2.413 351 K HA 0.709 5.029 4.320 0.000 0.000 0.257 351 K C -0.731 176.010 176.600 0.234 0.000 0.946 351 K CA -0.629 55.727 56.287 0.114 0.000 0.823 351 K CB 2.567 35.090 32.500 0.038 0.000 1.109 351 K HN 0.194 nan 8.250 nan 0.000 0.427 352 V N 2.526 122.586 119.914 0.243 0.000 2.577 352 V HA 0.353 4.474 4.120 0.000 0.000 0.303 352 V C -0.508 175.643 176.094 0.095 0.000 1.042 352 V CA -0.677 61.712 62.300 0.149 0.000 0.872 352 V CB 2.254 34.127 31.823 0.082 0.000 0.998 352 V HN 0.707 nan 8.190 nan 0.000 0.423 353 T N 6.761 121.363 114.554 0.080 0.000 2.794 353 T HA 0.762 5.112 4.350 0.000 0.000 0.280 353 T C -0.517 174.241 174.700 0.097 0.000 0.987 353 T CA -0.354 61.788 62.100 0.069 0.000 0.993 353 T CB 0.992 69.894 68.868 0.058 0.000 0.939 353 T HN 0.353 nan 8.240 nan 0.000 0.449 354 L N 2.569 123.854 121.223 0.103 0.000 2.371 354 L HA 0.537 4.877 4.340 0.000 0.000 0.262 354 L C -0.875 176.121 176.870 0.210 0.000 1.006 354 L CA -1.183 53.767 54.840 0.184 0.000 0.818 354 L CB 2.128 44.278 42.059 0.151 0.000 1.354 354 L HN 0.651 nan 8.230 nan 0.000 0.415 355 H N 1.643 120.780 119.070 0.111 0.000 2.467 355 H HA 0.541 5.098 4.556 0.000 0.000 0.326 355 H C -0.698 174.794 175.328 0.273 0.000 1.094 355 H CA -0.404 55.729 56.048 0.141 0.000 1.253 355 H CB 1.219 30.968 29.762 -0.021 0.000 1.439 355 H HN 0.363 nan 8.280 nan 0.000 0.479 356 F N -0.238 119.855 119.950 0.239 0.000 2.618 356 F HA 0.808 5.335 4.527 0.000 0.000 0.332 356 F C -0.272 175.624 175.800 0.161 0.000 1.061 356 F CA -1.092 57.026 58.000 0.197 0.000 0.974 356 F CB 1.732 40.757 39.000 0.043 0.000 1.310 356 F HN 0.450 nan 8.300 nan 0.000 0.491 357 S N 0.359 116.050 115.700 -0.014 0.000 2.548 357 S HA 0.686 5.156 4.470 0.000 0.000 0.276 357 S C -1.142 173.333 174.600 -0.208 0.000 1.129 357 S CA -0.081 57.934 58.200 -0.307 0.000 0.931 357 S CB 1.695 64.519 63.200 -0.627 0.000 1.068 357 S HN 1.217 nan 8.310 nan 0.000 0.480 358 T N 1.600 116.035 114.554 -0.198 0.000 2.802 358 T HA 0.686 5.036 4.350 0.000 0.000 0.311 358 T C -0.393 174.276 174.700 -0.051 0.000 1.405 358 T CA 0.202 62.241 62.100 -0.102 0.000 1.016 358 T CB 1.225 70.069 68.868 -0.040 0.000 1.352 358 T HN 1.103 nan 8.240 nan 0.000 0.498 359 A N 1.504 124.316 122.820 -0.014 0.000 2.503 359 A HA 0.585 4.905 4.320 0.000 0.000 0.263 359 A C 0.647 178.327 177.584 0.160 0.000 1.258 359 A CA 0.086 52.131 52.037 0.013 0.000 0.936 359 A CB -0.044 18.914 19.000 -0.070 0.000 1.070 359 A HN 0.785 nan 8.150 nan 0.000 0.522 360 S N 0.970 116.773 115.700 0.171 0.000 2.594 360 S HA 0.600 5.070 4.470 0.000 0.000 0.322 360 S C 0.154 174.797 174.600 0.073 0.000 1.085 360 S CA 0.008 58.315 58.200 0.177 0.000 1.116 360 S CB 0.389 63.641 63.200 0.087 0.000 0.979 360 S HN 0.933 nan 8.310 nan 0.000 0.465 361 A N 3.922 126.681 122.820 -0.100 0.000 2.546 361 A HA 0.495 4.815 4.320 0.000 0.000 0.243 361 A C 0.992 178.524 177.584 -0.086 0.000 1.063 361 A CA 0.410 52.250 52.037 -0.328 0.000 0.757 361 A CB -0.613 18.084 19.000 -0.504 0.000 0.991 361 A HN 1.809 nan 8.150 nan 0.000 0.503 362 S N 1.280 116.960 115.700 -0.034 0.000 3.886 362 S HA -0.099 4.372 4.470 0.000 0.000 0.398 362 S C -1.943 172.692 174.600 0.058 0.000 0.931 362 S CA 0.558 58.770 58.200 0.020 0.000 1.217 362 S CB -1.735 61.467 63.200 0.002 0.000 0.874 362 S HN 0.934 nan 8.310 nan 0.000 0.521 363 P HA 0.635 nan 4.420 nan 0.000 0.285 363 P C -0.762 176.664 177.300 0.209 0.000 1.269 363 P CA -0.664 62.521 63.100 0.142 0.000 0.844 363 P CB 1.962 33.745 31.700 0.140 0.000 1.094 364 S N 1.950 117.777 115.700 0.212 0.000 2.389 364 S HA 0.547 5.017 4.470 0.000 0.000 0.201 364 S C -0.566 174.170 174.600 0.227 0.000 1.422 364 S CA -0.820 57.489 58.200 0.181 0.000 1.216 364 S CB -1.045 62.198 63.200 0.073 0.000 1.130 364 S HN 0.348 nan 8.310 nan 0.000 0.465 365 F N 2.344 122.270 119.950 -0.040 0.000 2.518 365 F HA 0.910 5.437 4.527 0.000 0.000 0.338 365 F C -0.372 175.404 175.800 -0.039 0.000 1.065 365 F CA -1.384 56.599 58.000 -0.027 0.000 1.012 365 F CB 1.108 40.093 39.000 -0.026 0.000 1.297 365 F HN 0.134 nan 8.300 nan 0.000 0.489 366 V N 0.649 120.583 119.914 0.032 0.000 2.349 366 V HA 0.577 4.698 4.120 0.000 0.000 0.284 366 V C -0.484 175.632 176.094 0.037 0.000 1.014 366 V CA -0.784 61.462 62.300 -0.090 0.000 0.826 366 V CB 0.275 32.067 31.823 -0.052 0.000 1.009 366 V HN 0.800 nan 8.190 nan 0.000 0.431 367 V N 4.145 124.010 119.914 -0.082 0.000 3.083 367 V HA 0.746 4.866 4.120 0.000 0.000 0.306 367 V C 0.746 176.873 176.094 0.056 0.000 1.077 367 V CA 0.429 62.764 62.300 0.058 0.000 1.073 367 V CB 1.876 33.684 31.823 -0.024 0.000 1.081 367 V HN 1.226 nan 8.190 nan 0.000 0.474 368 S N 2.530 118.307 115.700 0.129 0.000 2.549 368 S HA 0.717 5.187 4.470 0.000 0.000 0.280 368 S C -1.361 173.270 174.600 0.052 0.000 1.109 368 S CA -0.685 57.577 58.200 0.103 0.000 0.905 368 S CB 1.793 65.160 63.200 0.279 0.000 1.081 368 S HN 0.564 nan 8.310 nan 0.000 0.477 369 L N 3.580 124.801 121.223 -0.004 0.000 2.401 369 L HA 0.619 4.959 4.340 0.000 0.000 0.263 369 L C 0.375 177.226 176.870 -0.031 0.000 1.004 369 L CA 0.151 54.955 54.840 -0.059 0.000 0.881 369 L CB -0.548 41.416 42.059 -0.158 0.000 1.219 369 L HN 1.201 nan 8.230 nan 0.000 0.441 370 c N 1.616 120.223 118.600 0.013 0.000 0.296 370 c HA -0.302 4.268 4.570 0.000 0.000 0.022 370 c C 2.087 176.211 174.090 0.056 0.000 0.198 370 c CA 0.862 57.215 56.329 0.041 0.000 0.507 370 c CB -1.590 40.931 42.510 0.020 0.000 3.212 370 c HN 0.817 nan 8.230 nan 0.000 1.117 371 S N 0.896 116.617 115.700 0.034 0.000 2.556 371 S HA 0.508 4.978 4.470 0.000 0.000 0.216 371 S C 0.126 174.727 174.600 0.002 0.000 0.970 371 S CA 0.723 58.939 58.200 0.027 0.000 0.912 371 S CB 0.123 63.338 63.200 0.025 0.000 0.790 371 S HN 1.098 nan 8.310 nan 0.000 0.504 372 A N 1.729 124.545 122.820 -0.007 0.000 2.306 372 A HA 0.746 5.066 4.320 0.000 0.000 0.314 372 A C 0.172 177.728 177.584 -0.047 0.000 1.164 372 A CA -0.569 51.453 52.037 -0.026 0.000 0.822 372 A CB 0.745 19.733 19.000 -0.020 0.000 1.130 372 A HN 0.357 nan 8.150 nan 0.000 0.496 373 R N -0.044 120.413 120.500 -0.072 0.000 2.873 373 R HA 0.829 5.169 4.340 0.000 0.000 0.264 373 R C -0.740 175.504 176.300 -0.094 0.000 1.026 373 R CA -0.401 55.634 56.100 -0.107 0.000 1.002 373 R CB 2.365 32.562 30.300 -0.173 0.000 1.174 373 R HN 0.994 nan 8.270 nan 0.000 0.488 374 A N 0.539 123.291 122.820 -0.114 0.000 2.594 374 A HA 0.476 4.797 4.320 0.000 0.000 0.296 374 A C -1.067 176.410 177.584 -0.178 0.000 1.061 374 A CA -0.716 51.249 52.037 -0.121 0.000 0.689 374 A CB 1.795 20.734 19.000 -0.101 0.000 1.280 374 A HN 0.534 nan 8.150 nan 0.000 0.406 375 T N 0.784 115.230 114.554 -0.180 0.000 2.909 375 T HA 0.544 4.894 4.350 0.000 0.000 0.286 375 T C -0.353 174.144 174.700 -0.338 0.000 1.002 375 T CA -0.071 61.886 62.100 -0.239 0.000 1.074 375 T CB 0.495 69.269 68.868 -0.157 0.000 0.984 375 T HN 0.780 nan 8.240 nan 0.000 0.495 376 c N 2.029 120.305 118.600 -0.540 0.000 2.441 376 c HA 0.763 5.334 4.570 0.000 0.000 0.318 376 c C 0.342 174.203 174.090 -0.381 0.000 1.222 376 c CA -0.808 55.144 56.329 -0.629 0.000 1.474 376 c CB 1.055 42.760 42.510 -1.342 0.000 2.125 376 c HN 0.811 nan 8.230 nan 0.000 0.479 377 S N 1.437 117.030 115.700 -0.178 0.000 2.594 377 S HA 0.909 5.380 4.470 0.000 0.000 0.296 377 S C -0.544 174.063 174.600 0.012 0.000 1.124 377 S CA -0.159 58.015 58.200 -0.043 0.000 1.011 377 S CB 1.321 64.497 63.200 -0.039 0.000 1.016 377 S HN 1.132 nan 8.310 nan 0.000 0.485 378 A N 2.309 125.180 122.820 0.084 0.000 2.609 378 A HA 0.847 5.167 4.320 0.000 0.000 0.291 378 A C -0.995 176.645 177.584 0.094 0.000 1.096 378 A CA -0.657 51.442 52.037 0.103 0.000 0.684 378 A CB 1.719 20.829 19.000 0.183 0.000 1.282 378 A HN 0.616 nan 8.150 nan 0.000 0.412 379 S N -0.335 115.404 115.700 0.065 0.000 2.552 379 S HA 0.581 5.051 4.470 0.000 0.000 0.314 379 S C -0.560 174.046 174.600 0.009 0.000 1.099 379 S CA -0.424 57.790 58.200 0.023 0.000 1.070 379 S CB -0.044 63.158 63.200 0.004 0.000 0.998 379 S HN 0.951 nan 8.310 nan 0.000 0.474 380 c N 4.202 122.778 118.600 -0.041 0.000 2.365 380 c HA 0.662 5.232 4.570 0.000 0.000 0.349 380 c C 0.039 174.049 174.090 -0.134 0.000 1.191 380 c CA -1.028 55.258 56.329 -0.071 0.000 2.114 380 c CB 0.817 43.280 42.510 -0.079 0.000 2.367 380 c HN 0.756 nan 8.230 nan 0.000 0.530 381 E N 2.614 122.771 120.200 -0.072 0.000 2.242 381 E HA 0.363 4.713 4.350 0.000 0.000 0.275 381 E C -2.435 174.169 176.600 0.007 0.000 1.002 381 E CA -1.605 54.767 56.400 -0.047 0.000 0.841 381 E CB 0.601 30.292 29.700 -0.016 0.000 1.109 381 E HN 0.464 nan 8.360 nan 0.000 0.394 382 P HA 0.113 nan 4.420 nan 0.000 0.270 382 P C -2.452 174.896 177.300 0.080 0.000 1.223 382 P CA -1.069 62.144 63.100 0.189 0.000 0.785 382 P CB -0.552 31.247 31.700 0.165 0.000 0.923 383 P HA 0.109 nan 4.420 nan 0.000 0.267 383 P C -0.168 177.105 177.300 -0.044 0.000 1.200 383 P CA 0.243 63.328 63.100 -0.026 0.000 0.772 383 P CB 0.174 31.833 31.700 -0.069 0.000 0.855 384 K N 1.587 121.949 120.400 -0.063 0.000 2.455 384 K HA 0.071 4.391 4.320 0.000 0.000 0.269 384 K C 0.007 176.554 176.600 -0.088 0.000 0.972 384 K CA 0.573 56.822 56.287 -0.063 0.000 0.938 384 K CB -0.341 32.120 32.500 -0.066 0.000 0.931 384 K HN 0.404 nan 8.250 nan 0.000 0.507 385 D N 0.312 120.686 120.400 -0.044 0.000 2.372 385 D HA 0.078 4.719 4.640 0.000 0.000 0.243 385 D C 0.112 176.402 176.300 -0.017 0.000 1.121 385 D CA 0.066 54.056 54.000 -0.015 0.000 0.898 385 D CB 0.390 41.204 40.800 0.023 0.000 1.202 385 D HN 0.366 nan 8.370 nan 0.000 0.428 386 H N 0.143 119.230 119.070 0.027 0.000 2.598 386 H HA 0.314 4.870 4.556 0.000 0.000 0.371 386 H C -0.117 175.245 175.328 0.057 0.000 1.468 386 H CA -0.366 55.706 56.048 0.039 0.000 1.454 386 H CB 0.570 30.365 29.762 0.056 0.000 1.579 386 H HN 0.207 nan 8.280 nan 0.000 0.611 387 I N 2.293 123.037 120.570 0.289 0.000 2.442 387 I HA 0.070 4.240 4.170 0.000 0.000 0.279 387 I C -0.520 175.761 176.117 0.274 0.000 1.081 387 I CA -0.340 61.097 61.300 0.228 0.000 1.197 387 I CB 0.365 38.487 38.000 0.203 0.000 1.394 387 I HN 0.264 nan 8.210 nan 0.000 0.488 388 V N 5.816 125.829 119.914 0.165 0.000 2.681 388 V HA 0.103 4.223 4.120 0.000 0.000 0.306 388 V C -1.560 174.566 176.094 0.053 0.000 1.077 388 V CA -0.926 61.430 62.300 0.093 0.000 1.224 388 V CB -0.820 31.030 31.823 0.046 0.000 0.879 388 V HN 0.535 nan 8.190 nan 0.000 0.494 389 P HA 0.196 nan 4.420 nan 0.000 0.312 389 P C -0.459 176.787 177.300 -0.090 0.000 1.308 389 P CA -0.732 62.191 63.100 -0.295 0.000 0.743 389 P CB 0.439 31.824 31.700 -0.524 0.000 1.364 390 Y N 0.087 120.257 120.300 -0.217 0.000 2.854 390 Y HA 0.144 4.695 4.550 0.000 0.000 0.372 390 Y C 1.157 177.011 175.900 -0.078 0.000 1.330 390 Y CA 0.393 58.427 58.100 -0.110 0.000 1.765 390 Y CB -1.021 37.386 38.460 -0.089 0.000 1.277 390 Y HN 0.308 nan 8.280 nan 0.000 0.498 391 A N 0.000 122.754 122.820 -0.110 0.000 2.254 391 A HA 0.000 4.320 4.320 0.000 0.000 0.244 391 A CA 0.000 51.992 52.037 -0.075 0.000 0.836 391 A CB 0.000 18.950 19.000 -0.084 0.000 0.831 391 A HN 0.000 nan 8.150 nan 0.000 0.486