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_A 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 0.000 175.897 175.900 -0.006 0.000 1.272 1 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 1 Y CB 0.000 38.475 38.460 0.024 0.000 1.050 2 E N 2.824 123.090 120.200 0.112 0.000 2.281 2 E HA 0.209 4.559 4.350 0.000 0.000 0.266 2 E C -2.064 174.552 176.600 0.026 0.000 0.893 2 E CA -0.645 55.771 56.400 0.027 0.000 0.798 2 E CB 1.235 30.919 29.700 -0.026 0.000 1.245 2 E HN 0.741 nan 8.360 nan 0.000 0.410 3 H N 1.889 120.874 119.070 -0.143 0.000 2.466 3 H HA 0.478 5.034 4.556 0.000 0.000 0.338 3 H C -1.357 173.786 175.328 -0.308 0.000 1.091 3 H CA -0.167 55.738 56.048 -0.240 0.000 1.207 3 H CB 1.674 31.203 29.762 -0.388 0.000 1.466 3 H HN 0.251 nan 8.280 nan 0.000 0.493 4 S N 3.394 118.675 115.700 -0.699 0.000 2.549 4 S HA 0.782 5.253 4.470 0.000 0.000 0.297 4 S C -0.792 173.339 174.600 -0.781 0.000 1.115 4 S CA -0.188 57.638 58.200 -0.624 0.000 1.059 4 S CB 0.743 63.760 63.200 -0.305 0.000 1.046 4 S HN 0.871 nan 8.310 nan 0.000 0.506 5 T N 1.319 115.537 114.554 -0.560 0.000 2.645 5 T HA 0.658 5.008 4.350 0.000 0.000 0.300 5 T C -1.438 173.091 174.700 -0.285 0.000 1.210 5 T CA -0.557 61.303 62.100 -0.400 0.000 1.034 5 T CB 1.217 69.828 68.868 -0.428 0.000 1.537 5 T HN 0.856 nan 8.240 nan 0.000 0.492 6 V N 2.162 121.940 119.914 -0.225 0.000 2.823 6 V HA 0.649 4.769 4.120 0.000 0.000 0.296 6 V C -1.751 174.266 176.094 -0.128 0.000 1.250 6 V CA -0.850 61.350 62.300 -0.168 0.000 0.939 6 V CB 1.562 33.329 31.823 -0.093 0.000 1.062 6 V HN 0.961 nan 8.190 nan 0.000 0.433 7 M N 6.962 126.484 119.600 -0.128 0.000 2.644 7 M HA 0.807 5.287 4.480 0.000 0.000 0.316 7 M C -2.822 173.515 176.300 0.062 0.000 1.200 7 M CA -1.996 53.297 55.300 -0.012 0.000 0.944 7 M CB 2.253 34.816 32.600 -0.061 0.000 1.691 7 M HN 0.409 nan 8.290 nan 0.000 0.471 8 P HA 0.096 nan 4.420 nan 0.000 0.275 8 P C -1.046 176.308 177.300 0.089 0.000 1.228 8 P CA -0.042 63.118 63.100 0.100 0.000 0.786 8 P CB 0.416 32.190 31.700 0.123 0.000 0.927 9 N N 2.031 120.750 118.700 0.032 0.000 2.802 9 N HA 0.168 4.908 4.740 0.000 0.000 0.288 9 N C -0.609 174.911 175.510 0.016 0.000 1.268 9 N CA -0.411 52.651 53.050 0.019 0.000 1.035 9 N CB -0.801 37.678 38.487 -0.014 0.000 1.353 9 N HN 0.171 nan 8.380 nan 0.000 0.522 10 V N -1.304 118.645 119.914 0.059 0.000 2.487 10 V HA 0.546 4.666 4.120 0.000 0.000 0.298 10 V C 0.039 176.185 176.094 0.087 0.000 1.028 10 V CA -1.077 61.257 62.300 0.057 0.000 0.860 10 V CB 1.390 33.249 31.823 0.060 0.000 0.991 10 V HN -0.138 nan 8.190 nan 0.000 0.427 11 V N 6.551 126.497 119.914 0.052 0.000 2.421 11 V HA 0.644 4.764 4.120 0.000 0.000 0.271 11 V C 1.407 177.539 176.094 0.064 0.000 1.031 11 V CA 1.561 63.890 62.300 0.048 0.000 1.032 11 V CB -0.449 31.387 31.823 0.022 0.000 1.009 11 V HN 1.653 nan 8.190 nan 0.000 0.477 12 G N 5.402 114.249 108.800 0.078 0.000 2.163 12 G HA2 -0.193 3.767 3.960 0.000 0.000 0.207 12 G HA3 -0.193 3.767 3.960 0.000 0.000 0.207 12 G C 0.040 175.002 174.900 0.104 0.000 2.263 12 G CA -0.161 44.987 45.100 0.079 0.000 1.616 12 G HN 0.693 nan 8.290 nan 0.000 0.521 13 F N 6.714 126.682 119.950 0.029 0.000 2.549 13 F HA 0.404 4.931 4.527 0.000 0.000 0.400 13 F C -0.882 174.960 175.800 0.070 0.000 1.011 13 F CA -0.325 57.701 58.000 0.044 0.000 1.148 13 F CB 0.531 39.557 39.000 0.044 0.000 0.993 13 F HN 0.285 nan 8.300 nan 0.000 0.540 14 P HA 0.162 nan 4.420 nan 0.000 0.284 14 P C -1.937 175.193 177.300 -0.284 0.000 1.292 14 P CA -0.363 62.590 63.100 -0.245 0.000 0.800 14 P CB 1.231 32.828 31.700 -0.172 0.000 1.188 15 Y N 0.086 120.309 120.300 -0.128 0.000 2.350 15 Y HA 0.547 5.097 4.550 0.000 0.000 0.338 15 Y C -0.557 175.340 175.900 -0.005 0.000 0.961 15 Y CA -0.658 57.428 58.100 -0.023 0.000 1.100 15 Y CB 1.645 40.159 38.460 0.091 0.000 1.179 15 Y HN 0.211 nan 8.280 nan 0.000 0.454 16 K N 5.130 125.216 120.400 -0.524 0.000 2.579 16 K HA 0.803 5.124 4.320 0.000 0.000 0.250 16 K C -1.563 174.770 176.600 -0.445 0.000 0.952 16 K CA -0.558 55.512 56.287 -0.362 0.000 0.857 16 K CB 1.098 33.478 32.500 -0.201 0.000 1.123 16 K HN 0.765 nan 8.250 nan 0.000 0.433 17 A N 2.564 125.159 122.820 -0.374 0.000 2.337 17 A HA 0.406 4.726 4.320 0.000 0.000 0.331 17 A C -1.223 176.244 177.584 -0.195 0.000 1.137 17 A CA -0.577 51.295 52.037 -0.276 0.000 0.807 17 A CB 0.836 19.692 19.000 -0.240 0.000 1.250 17 A HN 0.809 nan 8.150 nan 0.000 0.468 18 H N 2.779 121.688 119.070 -0.269 0.000 2.643 18 H HA 0.334 4.890 4.556 0.000 0.000 0.259 18 H C -0.861 174.295 175.328 -0.286 0.000 1.298 18 H CA -0.225 55.684 56.048 -0.231 0.000 1.301 18 H CB 0.140 29.809 29.762 -0.156 0.000 1.422 18 H HN 0.543 nan 8.280 nan 0.000 0.521 19 I N 4.068 124.370 120.570 -0.447 0.000 2.471 19 I HA -0.015 4.155 4.170 0.000 0.000 0.294 19 I C 0.529 176.472 176.117 -0.289 0.000 1.123 19 I CA 0.453 61.506 61.300 -0.412 0.000 1.336 19 I CB 0.251 38.001 38.000 -0.417 0.000 1.430 19 I HN 0.375 nan 8.210 nan 0.000 0.533 20 E N 6.991 127.098 120.200 -0.154 0.000 2.127 20 E HA 0.132 4.482 4.350 0.000 0.000 0.262 20 E C 0.098 176.653 176.600 -0.075 0.000 1.144 20 E CA -0.426 55.916 56.400 -0.096 0.000 1.144 20 E CB 0.379 30.083 29.700 0.007 0.000 1.297 20 E HN 0.430 nan 8.360 nan 0.000 0.469 21 R N 2.649 123.087 120.500 -0.103 0.000 2.351 21 R HA 0.095 4.435 4.340 0.000 0.000 0.318 21 R C -2.170 174.108 176.300 -0.037 0.000 1.055 21 R CA -1.412 54.648 56.100 -0.067 0.000 0.968 21 R CB 0.253 30.511 30.300 -0.070 0.000 0.974 21 R HN 0.001 nan 8.270 nan 0.000 0.439 22 P HA 0.035 nan 4.420 nan 0.000 0.257 22 P C -0.159 177.170 177.300 0.049 0.000 1.269 22 P CA 0.390 63.498 63.100 0.013 0.000 1.122 22 P CB 0.824 32.528 31.700 0.006 0.000 1.285 23 G N 1.566 110.429 108.800 0.104 0.000 4.213 23 G HA2 0.189 4.149 3.960 0.000 0.000 0.206 23 G HA3 0.189 4.149 3.960 0.000 0.000 0.206 23 G C -0.272 174.832 174.900 0.341 0.000 1.421 23 G CA 0.146 45.372 45.100 0.210 0.000 0.997 23 G HN 0.507 nan 8.290 nan 0.000 0.456 24 Y N -0.478 119.804 120.300 -0.031 0.000 2.324 24 Y HA 0.508 5.059 4.550 0.000 0.000 0.252 24 Y C 0.356 176.230 175.900 -0.043 0.000 1.714 24 Y CA -0.254 57.827 58.100 -0.031 0.000 1.044 24 Y CB -0.053 38.390 38.460 -0.028 0.000 3.986 24 Y HN 0.484 nan 8.280 nan 0.000 0.246 25 S N 4.175 119.767 115.700 -0.180 0.000 2.931 25 S HA 0.088 4.558 4.470 0.000 0.000 0.342 25 S C -2.254 172.098 174.600 -0.412 0.000 1.220 25 S CA -0.607 57.414 58.200 -0.298 0.000 1.045 25 S CB -0.464 62.552 63.200 -0.306 0.000 0.758 25 S HN 0.507 nan 8.310 nan 0.000 0.508 26 P HA 0.316 nan 4.420 nan 0.000 0.281 26 P C -0.493 176.566 177.300 -0.403 0.000 1.252 26 P CA -0.553 62.361 63.100 -0.309 0.000 0.778 26 P CB 0.650 32.223 31.700 -0.210 0.000 0.895 27 L N 3.153 124.107 121.223 -0.449 0.000 2.375 27 L HA 0.383 4.723 4.340 0.000 0.000 0.271 27 L C 0.714 177.280 176.870 -0.507 0.000 1.107 27 L CA -0.285 54.270 54.840 -0.475 0.000 0.806 27 L CB 0.940 42.674 42.059 -0.543 0.000 1.146 27 L HN 0.398 nan 8.230 nan 0.000 0.447 28 T N 1.421 115.734 114.554 -0.401 0.000 3.060 28 T HA 0.373 4.723 4.350 0.000 0.000 0.367 28 T C -0.426 174.167 174.700 -0.178 0.000 1.229 28 T CA -0.572 61.342 62.100 -0.309 0.000 1.104 28 T CB 0.790 69.527 68.868 -0.218 0.000 1.083 28 T HN 0.240 nan 8.240 nan 0.000 0.524 29 L N 2.275 123.424 121.223 -0.124 0.000 2.397 29 L HA 0.540 4.880 4.340 0.000 0.000 0.271 29 L C -0.094 176.836 176.870 0.099 0.000 1.148 29 L CA 0.363 55.262 54.840 0.099 0.000 0.825 29 L CB 0.862 43.082 42.059 0.268 0.000 1.117 29 L HN 0.812 nan 8.230 nan 0.000 0.456 30 Q N 6.379 126.283 119.800 0.173 0.000 2.371 30 Q HA 0.468 4.808 4.340 0.000 0.000 0.244 30 Q C -1.923 174.196 176.000 0.199 0.000 0.882 30 Q CA -0.528 55.363 55.803 0.146 0.000 0.866 30 Q CB 1.268 30.031 28.738 0.042 0.000 1.399 30 Q HN 0.836 nan 8.270 nan 0.000 0.432 31 M N 1.965 121.741 119.600 0.293 0.000 2.326 31 M HA 0.592 5.073 4.480 0.000 0.000 0.306 31 M C -1.372 175.055 176.300 0.211 0.000 1.054 31 M CA -0.775 54.674 55.300 0.249 0.000 0.922 31 M CB 2.096 34.889 32.600 0.321 0.000 1.632 31 M HN 0.603 nan 8.290 nan 0.000 0.436 32 Q N 1.580 121.461 119.800 0.135 0.000 2.416 32 Q HA 0.774 5.114 4.340 0.000 0.000 0.281 32 Q C -1.652 174.394 176.000 0.076 0.000 1.067 32 Q CA -1.166 54.702 55.803 0.107 0.000 0.809 32 Q CB 2.361 31.137 28.738 0.063 0.000 1.418 32 Q HN 0.623 nan 8.270 nan 0.000 0.411 33 V N 1.866 121.825 119.914 0.074 0.000 2.686 33 V HA 0.153 4.273 4.120 0.000 0.000 0.295 33 V C 0.928 177.035 176.094 0.022 0.000 1.055 33 V CA 0.149 62.473 62.300 0.040 0.000 1.050 33 V CB 1.166 33.014 31.823 0.042 0.000 0.984 33 V HN 0.822 nan 8.190 nan 0.000 0.482 34 V N 0.203 120.116 119.914 -0.003 0.000 3.502 34 V HA 0.540 4.660 4.120 0.000 0.000 0.288 34 V C 0.196 176.280 176.094 -0.015 0.000 1.461 34 V CA 0.367 62.663 62.300 -0.007 0.000 1.029 34 V CB 0.058 31.872 31.823 -0.015 0.000 0.843 34 V HN 0.893 nan 8.190 nan 0.000 0.438 35 E N -0.957 119.228 120.200 -0.026 0.000 2.409 35 E HA 0.605 4.955 4.350 0.000 0.000 0.280 35 E C -1.599 174.977 176.600 -0.041 0.000 1.079 35 E CA -0.364 56.018 56.400 -0.031 0.000 0.840 35 E CB 2.352 32.028 29.700 -0.040 0.000 1.309 35 E HN 0.143 nan 8.360 nan 0.000 0.447 36 T N 1.082 115.615 114.554 -0.035 0.000 3.395 36 T HA 0.336 4.686 4.350 0.000 0.000 0.330 36 T C -1.754 172.930 174.700 -0.027 0.000 1.076 36 T CA -0.475 61.602 62.100 -0.038 0.000 1.070 36 T CB 1.458 70.314 68.868 -0.019 0.000 1.119 36 T HN 0.203 nan 8.240 nan 0.000 0.462 37 S N 3.527 119.203 115.700 -0.040 0.000 2.596 37 S HA 0.684 5.154 4.470 0.000 0.000 0.318 37 S C -0.867 173.736 174.600 0.005 0.000 1.097 37 S CA -0.629 57.563 58.200 -0.013 0.000 1.080 37 S CB 0.371 63.557 63.200 -0.024 0.000 0.991 37 S HN 0.663 nan 8.310 nan 0.000 0.471 38 L N 4.988 126.235 121.223 0.040 0.000 2.324 38 L HA 0.622 4.962 4.340 0.000 0.000 0.274 38 L C -1.115 175.823 176.870 0.113 0.000 1.012 38 L CA -0.383 54.496 54.840 0.064 0.000 0.859 38 L CB 0.775 42.868 42.059 0.058 0.000 1.224 38 L HN 0.504 nan 8.230 nan 0.000 0.429 39 E N 6.516 126.772 120.200 0.093 0.000 2.175 39 E HA 0.484 4.834 4.350 0.000 0.000 0.278 39 E C -2.436 174.211 176.600 0.078 0.000 0.969 39 E CA -1.758 54.696 56.400 0.090 0.000 0.796 39 E CB 0.950 30.679 29.700 0.048 0.000 1.104 39 E HN 0.360 nan 8.360 nan 0.000 0.395 40 P HA 0.216 nan 4.420 nan 0.000 0.284 40 P C -0.644 176.637 177.300 -0.032 0.000 1.287 40 P CA -0.764 62.347 63.100 0.018 0.000 0.824 40 P CB 0.933 32.616 31.700 -0.029 0.000 1.180 41 T N 1.263 115.809 114.554 -0.014 0.000 3.281 41 T HA 0.349 4.699 4.350 0.000 0.000 0.359 41 T C 0.363 175.031 174.700 -0.052 0.000 1.459 41 T CA -0.350 61.742 62.100 -0.014 0.000 1.114 41 T CB -1.000 67.898 68.868 0.049 0.000 1.162 41 T HN 0.152 nan 8.240 nan 0.000 0.665 42 L N 3.139 124.281 121.223 -0.136 0.000 2.499 42 L HA 0.235 4.575 4.340 0.000 0.000 0.273 42 L C 1.089 177.968 176.870 0.015 0.000 1.195 42 L CA -0.202 54.544 54.840 -0.158 0.000 0.882 42 L CB 0.168 41.909 42.059 -0.531 0.000 1.133 42 L HN 0.474 nan 8.230 nan 0.000 0.483 43 N N 4.489 123.255 118.700 0.109 0.000 2.776 43 N HA 0.108 4.848 4.740 0.000 0.000 0.245 43 N C -0.762 174.851 175.510 0.171 0.000 1.121 43 N CA -0.745 52.382 53.050 0.128 0.000 0.852 43 N CB 0.974 39.518 38.487 0.094 0.000 1.142 43 N HN 0.445 nan 8.380 nan 0.000 0.514 44 L N 2.708 124.079 121.223 0.248 0.000 2.737 44 L HA -0.085 4.255 4.340 0.000 0.000 0.279 44 L C 1.300 178.120 176.870 -0.084 0.000 1.200 44 L CA 0.878 55.721 54.840 0.006 0.000 0.952 44 L CB 0.490 42.535 42.059 -0.024 0.000 1.240 44 L HN 0.538 nan 8.230 nan 0.000 0.486 45 E N 4.176 124.258 120.200 -0.197 0.000 2.099 45 E HA 0.116 4.467 4.350 0.000 0.000 0.191 45 E C -0.951 175.616 176.600 -0.056 0.000 0.962 45 E CA 1.406 57.750 56.400 -0.093 0.000 0.826 45 E CB 0.272 29.959 29.700 -0.021 0.000 0.788 45 E HN 0.701 nan 8.360 nan 0.000 0.461 46 Y N -1.584 118.608 120.300 -0.179 0.000 2.774 46 Y HA 0.392 4.942 4.550 0.000 0.000 0.346 46 Y C -1.270 174.517 175.900 -0.188 0.000 1.222 46 Y CA -2.037 55.990 58.100 -0.121 0.000 1.088 46 Y CB 0.473 38.968 38.460 0.059 0.000 1.354 46 Y HN -0.096 nan 8.280 nan 0.000 0.455 47 I N 0.598 121.308 120.570 0.233 0.000 2.785 47 I HA 0.884 5.054 4.170 0.000 0.000 0.302 47 I C -1.321 174.870 176.117 0.124 0.000 1.069 47 I CA -0.601 60.767 61.300 0.114 0.000 1.045 47 I CB 1.873 39.908 38.000 0.058 0.000 1.236 47 I HN 0.920 nan 8.210 nan 0.000 0.429 48 T N 4.352 118.888 114.554 -0.030 0.000 2.901 48 T HA 0.884 5.235 4.350 0.000 0.000 0.293 48 T C -0.790 173.673 174.700 -0.396 0.000 1.084 48 T CA -0.135 61.840 62.100 -0.207 0.000 1.008 48 T CB 0.994 69.635 68.868 -0.378 0.000 1.170 48 T HN 1.148 nan 8.240 nan 0.000 0.509 49 c N 0.728 118.996 118.600 -0.552 0.000 3.216 49 c HA 0.601 5.171 4.570 0.000 0.000 0.346 49 c C -0.578 173.151 174.090 -0.602 0.000 1.384 49 c CA -1.337 54.358 56.329 -1.057 0.000 1.208 49 c CB 0.256 42.412 42.510 -0.590 0.000 1.483 49 c HN 0.939 nan 8.230 nan 0.000 0.453 50 E N 0.981 120.868 120.200 -0.522 0.000 2.502 50 E HA 0.275 4.625 4.350 0.000 0.000 0.261 50 E C -0.598 175.923 176.600 -0.132 0.000 0.974 50 E CA 0.581 56.865 56.400 -0.194 0.000 0.936 50 E CB 0.249 29.885 29.700 -0.107 0.000 0.926 50 E HN 0.627 nan 8.360 nan 0.000 0.459 51 Y N 0.973 121.237 120.300 -0.061 0.000 2.458 51 Y HA 0.512 5.062 4.550 0.000 0.000 0.322 51 Y C -0.300 175.576 175.900 -0.040 0.000 1.259 51 Y CA -1.437 56.623 58.100 -0.066 0.000 1.302 51 Y CB 0.773 39.191 38.460 -0.069 0.000 1.314 51 Y HN 0.279 nan 8.280 nan 0.000 0.509 52 K N 1.121 121.740 120.400 0.365 0.000 2.507 52 K HA 0.402 4.722 4.320 0.000 0.000 0.252 52 K C -1.415 175.293 176.600 0.180 0.000 0.943 52 K CA -0.528 55.895 56.287 0.227 0.000 0.808 52 K CB 1.463 34.013 32.500 0.083 0.000 1.142 52 K HN 0.929 nan 8.250 nan 0.000 0.426 53 T N 2.132 116.781 114.554 0.158 0.000 2.897 53 T HA 0.250 4.600 4.350 0.000 0.000 0.294 53 T C -0.445 174.177 174.700 -0.130 0.000 1.004 53 T CA -0.476 61.602 62.100 -0.038 0.000 1.106 53 T CB 1.291 70.142 68.868 -0.027 0.000 0.949 53 T HN 0.291 nan 8.240 nan 0.000 0.520 54 V N 3.443 123.177 119.914 -0.300 0.000 2.482 54 V HA 0.502 4.622 4.120 0.000 0.000 0.295 54 V C -0.616 175.164 176.094 -0.524 0.000 1.026 54 V CA -0.723 61.326 62.300 -0.418 0.000 0.856 54 V CB 1.804 33.261 31.823 -0.609 0.000 1.001 54 V HN 0.704 nan 8.190 nan 0.000 0.424 55 V N 8.588 128.316 119.914 -0.308 0.000 2.443 55 V HA 0.694 4.814 4.120 0.000 0.000 0.293 55 V C -1.887 174.133 176.094 -0.123 0.000 1.021 55 V CA -1.408 60.757 62.300 -0.224 0.000 0.848 55 V CB 2.163 33.898 31.823 -0.146 0.000 0.998 55 V HN 0.848 nan 8.190 nan 0.000 0.424 56 P HA 0.332 nan 4.420 nan 0.000 0.286 56 P C -0.169 177.143 177.300 0.021 0.000 1.293 56 P CA -0.320 62.775 63.100 -0.009 0.000 0.770 56 P CB 0.593 32.324 31.700 0.051 0.000 1.206 57 S N 0.728 116.438 115.700 0.017 0.000 2.549 57 S HA 0.240 4.710 4.470 0.000 0.000 0.283 57 S C -1.962 172.653 174.600 0.026 0.000 1.320 57 S CA -0.452 57.746 58.200 -0.003 0.000 1.058 57 S CB -0.813 62.356 63.200 -0.053 0.000 0.882 57 S HN 0.385 nan 8.310 nan 0.000 0.498 58 P HA 0.252 nan 4.420 nan 0.000 0.277 58 P C -1.139 176.199 177.300 0.063 0.000 1.240 58 P CA -0.405 62.760 63.100 0.108 0.000 0.798 58 P CB 0.280 32.045 31.700 0.108 0.000 0.979 59 Y N 0.626 120.983 120.300 0.094 0.000 2.594 59 Y HA 0.209 4.759 4.550 0.000 0.000 0.342 59 Y C 0.101 176.076 175.900 0.124 0.000 1.010 59 Y CA -0.446 57.711 58.100 0.095 0.000 1.270 59 Y CB 0.302 38.815 38.460 0.088 0.000 1.125 59 Y HN 0.009 nan 8.280 nan 0.000 0.513 60 V N 5.200 125.229 119.914 0.192 0.000 2.446 60 V HA 0.139 4.259 4.120 0.000 0.000 0.276 60 V C 0.287 176.536 176.094 0.259 0.000 1.030 60 V CA -0.222 62.225 62.300 0.245 0.000 1.033 60 V CB 0.304 32.277 31.823 0.251 0.000 0.993 60 V HN 0.500 nan 8.190 nan 0.000 0.477 61 K N 3.104 123.666 120.400 0.269 0.000 2.400 61 K HA 0.551 4.871 4.320 0.000 0.000 0.246 61 K C -0.403 176.343 176.600 0.243 0.000 0.995 61 K CA -0.438 55.998 56.287 0.247 0.000 0.840 61 K CB 2.392 35.020 32.500 0.212 0.000 1.293 61 K HN 0.703 nan 8.250 nan 0.000 0.445 62 c N -0.119 118.631 118.600 0.251 0.000 2.062 62 c HA 0.199 4.769 4.570 0.000 0.000 0.333 62 c C 2.412 176.583 174.090 0.135 0.000 2.881 62 c CA -0.244 56.209 56.329 0.207 0.000 1.825 62 c CB 0.088 42.762 42.510 0.274 0.000 2.184 62 c HN 0.944 nan 8.230 nan 0.000 0.359 63 c N 0.349 119.011 118.600 0.104 0.000 2.522 63 c HA 0.239 4.809 4.570 0.000 0.000 0.271 63 c C 1.708 175.848 174.090 0.084 0.000 1.425 63 c CA 0.265 56.644 56.329 0.083 0.000 1.751 63 c CB -2.013 40.542 42.510 0.076 0.000 1.775 63 c HN 0.940 nan 8.230 nan 0.000 0.557 64 G N 0.905 109.765 108.800 0.100 0.000 3.375 64 G HA2 0.422 4.382 3.960 0.000 0.000 0.247 64 G HA3 0.422 4.382 3.960 0.000 0.000 0.247 64 G C 0.836 175.784 174.900 0.080 0.000 1.343 64 G CA 0.448 45.600 45.100 0.087 0.000 1.368 64 G HN 1.021 nan 8.290 nan 0.000 0.549 65 A N 0.267 123.134 122.820 0.077 0.000 2.622 65 A HA 0.287 4.607 4.320 0.000 0.000 0.236 65 A C 0.888 178.501 177.584 0.050 0.000 1.003 65 A CA 0.743 52.821 52.037 0.069 0.000 0.781 65 A CB 0.113 19.147 19.000 0.057 0.000 0.902 65 A HN 0.443 nan 8.150 nan 0.000 0.496 66 S N 0.492 116.220 115.700 0.046 0.000 2.704 66 S HA 0.651 5.121 4.470 0.000 0.000 0.305 66 S C -0.314 174.288 174.600 0.003 0.000 1.107 66 S CA -0.528 57.682 58.200 0.017 0.000 0.993 66 S CB 1.601 64.801 63.200 0.001 0.000 1.110 66 S HN 0.828 nan 8.310 nan 0.000 0.534 67 E N 0.922 121.114 120.200 -0.014 0.000 2.246 67 E HA 0.388 4.738 4.350 0.000 0.000 0.266 67 E C -0.838 175.745 176.600 -0.028 0.000 0.880 67 E CA -0.865 55.523 56.400 -0.021 0.000 0.762 67 E CB 0.879 30.568 29.700 -0.018 0.000 1.180 67 E HN 0.786 nan 8.360 nan 0.000 0.416 68 c N 3.916 122.499 118.600 -0.029 0.000 2.514 68 c HA 0.764 5.334 4.570 0.000 0.000 0.392 68 c C 1.342 175.430 174.090 -0.005 0.000 1.294 68 c CA 0.060 56.379 56.329 -0.016 0.000 1.957 68 c CB -0.438 42.066 42.510 -0.010 0.000 2.541 68 c HN 0.775 nan 8.230 nan 0.000 0.569 69 S N 4.026 119.739 115.700 0.021 0.000 2.074 69 S HA 0.603 5.073 4.470 0.000 0.000 0.169 69 S C 0.224 174.871 174.600 0.079 0.000 1.394 69 S CA 0.641 58.861 58.200 0.033 0.000 1.971 69 S CB -0.608 62.610 63.200 0.030 0.000 0.449 69 S HN 1.476 nan 8.310 nan 0.000 0.364 70 T N -1.048 113.588 114.554 0.136 0.000 3.705 70 T HA 0.491 4.841 4.350 0.000 0.000 0.342 70 T C -1.156 173.668 174.700 0.206 0.000 1.043 70 T CA -1.050 61.203 62.100 0.256 0.000 1.071 70 T CB 1.134 70.077 68.868 0.125 0.000 1.124 70 T HN 0.602 nan 8.240 nan 0.000 0.467 71 K N 1.264 121.794 120.400 0.216 0.000 2.520 71 K HA 0.604 4.924 4.320 0.000 0.000 0.256 71 K C -0.099 176.418 176.600 -0.138 0.000 1.033 71 K CA -1.133 55.058 56.287 -0.160 0.000 1.007 71 K CB 0.727 32.918 32.500 -0.516 0.000 1.330 71 K HN 0.382 nan 8.250 nan 0.000 0.507 72 E N 1.897 121.970 120.200 -0.211 0.000 2.261 72 E HA 0.209 4.559 4.350 0.000 0.000 0.239 72 E C -0.872 175.588 176.600 -0.233 0.000 0.991 72 E CA -0.225 56.089 56.400 -0.144 0.000 0.847 72 E CB 0.584 30.221 29.700 -0.105 0.000 1.223 72 E HN 0.256 nan 8.360 nan 0.000 0.446 73 K N 1.155 121.418 120.400 -0.229 0.000 2.422 73 K HA 0.446 4.766 4.320 0.000 0.000 0.251 73 K C -2.735 173.823 176.600 -0.070 0.000 0.933 73 K CA -2.610 53.496 56.287 -0.303 0.000 0.798 73 K CB 1.989 34.108 32.500 -0.636 0.000 1.238 73 K HN -0.037 nan 8.250 nan 0.000 0.428 74 P HA -0.069 nan 4.420 nan 0.000 0.255 74 P C -0.345 176.956 177.300 0.002 0.000 1.161 74 P CA 0.809 63.892 63.100 -0.029 0.000 0.768 74 P CB 0.150 31.824 31.700 -0.043 0.000 0.746 75 D N 0.970 121.353 120.400 -0.029 0.000 2.983 75 D HA -0.265 4.375 4.640 0.000 0.000 0.225 75 D C -0.242 176.082 176.300 0.040 0.000 1.174 75 D CA 0.676 54.645 54.000 -0.052 0.000 0.831 75 D CB -1.702 39.005 40.800 -0.154 0.000 1.104 75 D HN 0.377 nan 8.370 nan 0.000 0.421 76 Y N 1.280 121.564 120.300 -0.026 0.000 2.904 76 Y HA 0.150 4.700 4.550 0.000 0.000 0.336 76 Y C 0.465 176.362 175.900 -0.006 0.000 1.263 76 Y CA 0.507 58.617 58.100 0.017 0.000 1.547 76 Y CB 0.346 38.804 38.460 -0.003 0.000 1.272 76 Y HN 0.027 nan 8.280 nan 0.000 0.596 77 Q N 4.939 124.429 119.800 -0.517 0.000 2.544 77 Q HA 0.719 5.059 4.340 0.000 0.000 0.291 77 Q C -1.200 174.382 176.000 -0.696 0.000 1.068 77 Q CA -0.649 54.812 55.803 -0.569 0.000 0.785 77 Q CB 2.167 30.763 28.738 -0.236 0.000 1.481 77 Q HN 0.923 nan 8.270 nan 0.000 0.430 78 c N -0.554 117.790 118.600 -0.426 0.000 3.274 78 c HA 0.774 5.344 4.570 0.000 0.000 0.415 78 c C -1.777 172.208 174.090 -0.174 0.000 1.009 78 c CA -0.877 55.311 56.329 -0.234 0.000 1.163 78 c CB 1.319 43.700 42.510 -0.215 0.000 1.549 78 c HN 0.880 nan 8.230 nan 0.000 0.599 79 K N 2.817 123.145 120.400 -0.121 0.000 2.553 79 K HA 0.658 4.978 4.320 0.000 0.000 0.250 79 K C -0.626 175.827 176.600 -0.244 0.000 0.953 79 K CA -0.359 55.782 56.287 -0.243 0.000 0.800 79 K CB 1.738 33.993 32.500 -0.407 0.000 1.243 79 K HN 2.009 nan 8.250 nan 0.000 0.435 80 V N 2.352 122.135 119.914 -0.219 0.000 2.405 80 V HA 0.463 4.583 4.120 0.000 0.000 0.264 80 V C -0.723 175.278 176.094 -0.155 0.000 1.048 80 V CA -0.341 61.899 62.300 -0.100 0.000 0.966 80 V CB -0.405 31.389 31.823 -0.048 0.000 1.015 80 V HN 0.613 nan 8.190 nan 0.000 0.477 81 Y N 3.775 124.111 120.300 0.060 0.000 2.452 81 Y HA 0.434 4.984 4.550 0.000 0.000 0.348 81 Y C 1.414 177.356 175.900 0.070 0.000 0.985 81 Y CA -0.323 57.816 58.100 0.064 0.000 1.214 81 Y CB 1.210 39.717 38.460 0.079 0.000 1.136 81 Y HN 0.854 nan 8.280 nan 0.000 0.523 82 T N 0.420 115.083 114.554 0.181 0.000 2.729 82 T HA 0.485 4.835 4.350 0.000 0.000 0.296 82 T C 0.713 175.491 174.700 0.132 0.000 0.928 82 T CA -0.255 61.921 62.100 0.127 0.000 1.045 82 T CB 0.886 69.796 68.868 0.071 0.000 0.902 82 T HN 1.087 nan 8.240 nan 0.000 0.500 83 G N 1.748 110.616 108.800 0.114 0.000 2.470 83 G HA2 -0.050 3.910 3.960 0.000 0.000 0.286 83 G HA3 -0.050 3.910 3.960 0.000 0.000 0.286 83 G C -0.325 174.644 174.900 0.114 0.000 1.115 83 G CA -0.193 44.962 45.100 0.092 0.000 1.122 83 G HN 1.319 nan 8.290 nan 0.000 0.522 84 V N 2.007 122.007 119.914 0.143 0.000 2.628 84 V HA 0.746 4.866 4.120 0.000 0.000 0.306 84 V C 0.526 176.772 176.094 0.252 0.000 1.045 84 V CA -0.905 61.502 62.300 0.178 0.000 0.905 84 V CB 1.287 33.220 31.823 0.182 0.000 0.997 84 V HN 1.549 nan 8.190 nan 0.000 0.436 85 Y N 6.187 126.555 120.300 0.113 0.000 2.566 85 Y HA -0.182 4.368 4.550 0.000 0.000 0.353 85 Y C -2.387 173.643 175.900 0.216 0.000 1.666 85 Y CA -0.063 58.126 58.100 0.147 0.000 1.399 85 Y CB -0.250 38.292 38.460 0.138 0.000 1.938 85 Y HN 0.599 nan 8.280 nan 0.000 0.293 86 P HA 0.300 nan 4.420 nan 0.000 0.273 86 P C -1.115 175.736 177.300 -0.749 0.000 1.319 86 P CA 0.455 63.245 63.100 -0.517 0.000 0.885 86 P CB -0.119 31.395 31.700 -0.309 0.000 1.015 87 F N 2.262 121.891 119.950 -0.536 0.000 2.741 87 F HA 0.827 5.354 4.527 -0.000 0.000 0.311 87 F C -1.608 174.130 175.800 -0.104 0.000 1.149 87 F CA -1.265 56.569 58.000 -0.277 0.000 0.930 87 F CB 1.326 40.265 39.000 -0.102 0.000 1.312 87 F HN 0.197 nan 8.300 nan 0.000 0.450 88 M N 2.094 121.495 119.600 -0.332 0.000 2.956 88 M HA 0.450 4.930 4.480 0.000 0.000 0.272 88 M C -2.414 173.852 176.300 -0.058 0.000 1.132 88 M CA -0.276 54.770 55.300 -0.423 0.000 0.805 88 M CB 1.670 34.022 32.600 -0.415 0.000 1.639 88 M HN 0.956 nan 8.290 nan 0.000 0.520 89 W N 2.623 123.846 121.300 -0.128 0.000 2.520 89 W HA 0.747 5.407 4.660 0.000 0.000 0.323 89 W C 0.327 176.774 176.519 -0.119 0.000 1.062 89 W CA 0.313 57.628 57.345 -0.050 0.000 1.215 89 W CB 0.766 30.234 29.460 0.013 0.000 1.340 89 W HN 1.327 nan 8.180 nan 0.000 0.516 90 G N 2.115 110.840 108.800 -0.126 0.000 5.347 90 G HA2 0.075 4.036 3.960 0.000 0.000 0.299 90 G HA3 0.075 4.036 3.960 0.000 0.000 0.299 90 G C 0.577 175.207 174.900 -0.449 0.000 1.492 90 G CA 0.435 45.324 45.100 -0.351 0.000 0.991 90 G HN 2.074 nan 8.290 nan 0.000 0.749 91 G N -1.257 107.141 108.800 -0.670 0.000 4.695 91 G HA2 0.630 4.590 3.960 0.000 0.000 0.229 91 G HA3 0.630 4.590 3.960 0.000 0.000 0.229 91 G C 0.499 175.150 174.900 -0.414 0.000 2.630 91 G CA 1.483 46.305 45.100 -0.464 0.000 0.626 91 G HN 2.424 nan 8.290 nan 0.000 0.234 92 A N -0.379 122.212 122.820 -0.382 0.000 2.519 92 A HA -0.270 4.050 4.320 0.000 0.000 0.297 92 A C 0.882 178.422 177.584 -0.073 0.000 1.472 92 A CA 1.286 53.167 52.037 -0.260 0.000 0.739 92 A CB -2.422 16.472 19.000 -0.176 0.000 1.096 92 A HN 1.021 nan 8.150 nan 0.000 0.414 93 Y N -0.895 119.213 120.300 -0.319 0.000 2.220 93 Y HA -0.283 4.267 4.550 0.001 0.000 0.291 93 Y C 2.814 178.679 175.900 -0.060 0.000 1.129 93 Y CA 0.935 58.889 58.100 -0.243 0.000 1.161 93 Y CB -0.207 37.960 38.460 -0.489 0.000 0.997 93 Y HN 0.767 nan 8.280 nan 0.000 0.522 94 c N -0.004 118.596 118.600 -0.001 0.000 2.243 94 c HA -0.365 4.205 4.570 0.000 0.000 0.264 94 c C 1.557 175.797 174.090 0.250 0.000 1.110 94 c CA 1.542 57.910 56.329 0.065 0.000 1.798 94 c CB -1.468 41.050 42.510 0.013 0.000 1.843 94 c HN 0.769 nan 8.230 nan 0.000 0.403 95 F N -1.707 118.208 119.950 -0.058 0.000 2.523 95 F HA -0.296 4.231 4.527 -0.000 0.000 0.760 95 F C 1.559 177.343 175.800 -0.026 0.000 0.485 95 F CA 1.240 59.216 58.000 -0.039 0.000 0.762 95 F CB -1.981 36.999 39.000 -0.033 0.000 1.606 95 F HN 0.530 nan 8.300 nan 0.000 0.280 96 c N 3.105 121.838 118.600 0.221 0.000 1.216 96 c HA 0.218 4.788 4.570 0.000 0.000 0.522 96 c C 0.441 174.565 174.090 0.057 0.000 1.250 96 c CA -0.677 55.718 56.329 0.111 0.000 1.886 96 c CB -2.615 39.948 42.510 0.088 0.000 3.371 96 c HN 0.623 nan 8.230 nan 0.000 0.588 97 D N 0.809 121.224 120.400 0.025 0.000 9.405 97 D HA -0.281 4.359 4.640 0.000 0.000 0.351 97 D C 1.006 177.314 176.300 0.012 0.000 2.893 97 D CA 2.271 56.275 54.000 0.007 0.000 2.102 97 D CB -0.779 40.030 40.800 0.015 0.000 1.141 97 D HN 1.636 nan 8.370 nan 0.000 1.146 98 S N 0.404 116.110 115.700 0.011 0.000 1.794 98 S HA -0.471 3.999 4.470 0.000 0.000 0.226 98 S C 1.092 175.703 174.600 0.017 0.000 0.924 98 S CA 3.716 61.932 58.200 0.026 0.000 1.546 98 S CB -1.205 62.022 63.200 0.045 0.000 2.033 98 S HN 0.854 nan 8.310 nan 0.000 0.543 99 E N -0.844 119.356 120.200 -0.000 0.000 4.524 99 E HA -0.172 4.179 4.350 0.000 0.000 0.156 99 E C -0.116 176.480 176.600 -0.007 0.000 1.022 99 E CA 1.109 57.491 56.400 -0.030 0.000 2.575 99 E CB -1.183 28.485 29.700 -0.053 0.000 1.632 99 E HN 0.678 nan 8.360 nan 0.000 0.569 100 N N -0.040 118.684 118.700 0.039 0.000 2.578 100 N HA 0.161 4.901 4.740 0.000 0.000 0.282 100 N C -1.722 173.869 175.510 0.134 0.000 1.119 100 N CA -0.030 53.071 53.050 0.085 0.000 0.948 100 N CB 2.135 40.675 38.487 0.089 0.000 1.546 100 N HN 0.079 nan 8.380 nan 0.000 0.525 101 T N 1.124 115.765 114.554 0.145 0.000 2.837 101 T HA 0.318 4.668 4.350 0.000 0.000 0.285 101 T C -0.741 174.082 174.700 0.204 0.000 0.984 101 T CA -0.143 62.053 62.100 0.160 0.000 1.049 101 T CB 0.768 69.710 68.868 0.124 0.000 0.947 101 T HN 0.176 nan 8.240 nan 0.000 0.472 102 Q N 4.103 124.047 119.800 0.240 0.000 2.325 102 Q HA 0.339 4.679 4.340 0.000 0.000 0.270 102 Q C -1.230 174.929 176.000 0.264 0.000 1.020 102 Q CA -0.782 55.184 55.803 0.271 0.000 0.785 102 Q CB 1.551 30.464 28.738 0.292 0.000 1.259 102 Q HN 0.537 nan 8.270 nan 0.000 0.452 103 L N 3.376 124.742 121.223 0.237 0.000 2.353 103 L HA 0.321 4.661 4.340 0.000 0.000 0.269 103 L C 0.400 177.401 176.870 0.219 0.000 1.085 103 L CA -0.249 54.703 54.840 0.187 0.000 0.938 103 L CB -0.494 41.647 42.059 0.138 0.000 1.312 103 L HN 0.449 nan 8.230 nan 0.000 0.429 104 S N 2.176 118.011 115.700 0.225 0.000 2.541 104 S HA 0.817 5.287 4.470 0.000 0.000 0.283 104 S C -0.210 174.474 174.600 0.139 0.000 1.196 104 S CA -0.652 57.673 58.200 0.209 0.000 1.062 104 S CB 2.275 65.641 63.200 0.277 0.000 1.009 104 S HN 0.633 nan 8.310 nan 0.000 0.502 105 E N 0.232 120.506 120.200 0.123 0.000 2.390 105 E HA 0.712 5.062 4.350 0.000 0.000 0.280 105 E C -1.496 175.143 176.600 0.065 0.000 0.992 105 E CA -1.582 54.879 56.400 0.101 0.000 0.790 105 E CB 1.514 31.351 29.700 0.229 0.000 1.248 105 E HN 1.015 nan 8.360 nan 0.000 0.447 106 A N 1.090 123.934 122.820 0.040 0.000 2.582 106 A HA 0.611 4.931 4.320 0.000 0.000 0.297 106 A C -1.819 175.779 177.584 0.023 0.000 1.059 106 A CA -0.778 51.200 52.037 -0.098 0.000 0.705 106 A CB 0.664 19.486 19.000 -0.296 0.000 1.279 106 A HN 0.794 nan 8.150 nan 0.000 0.404 107 Y N -0.616 119.681 120.300 -0.005 0.000 2.944 107 Y HA 0.909 5.459 4.550 0.000 0.000 0.312 107 Y C -0.626 175.212 175.900 -0.104 0.000 1.417 107 Y CA -1.656 56.439 58.100 -0.008 0.000 1.105 107 Y CB 0.464 38.960 38.460 0.060 0.000 1.364 107 Y HN 0.622 nan 8.280 nan 0.000 0.540 108 V N 0.702 120.797 119.914 0.301 0.000 2.962 108 V HA 0.541 4.662 4.120 0.000 0.000 0.313 108 V C -1.386 174.809 176.094 0.169 0.000 1.099 108 V CA -0.640 61.715 62.300 0.091 0.000 0.971 108 V CB 1.817 33.558 31.823 -0.137 0.000 1.028 108 V HN 0.867 nan 8.190 nan 0.000 0.430 109 D N 1.439 121.896 120.400 0.096 0.000 2.837 109 D HA 0.290 4.930 4.640 0.000 0.000 0.220 109 D C -0.624 175.705 176.300 0.049 0.000 1.236 109 D CA -0.703 53.343 54.000 0.076 0.000 0.838 109 D CB 2.352 43.223 40.800 0.118 0.000 1.647 109 D HN 0.675 nan 8.370 nan 0.000 0.486 110 R N 1.578 122.086 120.500 0.013 0.000 2.522 110 R HA 0.250 4.590 4.340 0.000 0.000 0.284 110 R C 0.484 176.777 176.300 -0.012 0.000 1.032 110 R CA -0.366 55.730 56.100 -0.007 0.000 1.049 110 R CB 0.310 30.575 30.300 -0.059 0.000 0.956 110 R HN 0.223 nan 8.270 nan 0.000 0.422 111 S N 1.060 116.753 115.700 -0.013 0.000 2.550 111 S HA -0.097 4.373 4.470 0.000 0.000 0.285 111 S C 0.609 175.183 174.600 -0.044 0.000 1.326 111 S CA -0.234 57.952 58.200 -0.024 0.000 1.037 111 S CB 0.272 63.445 63.200 -0.045 0.000 0.838 111 S HN 0.727 nan 8.310 nan 0.000 0.519 112 D N 2.208 122.589 120.400 -0.031 0.000 2.392 112 D HA -0.061 4.579 4.640 0.000 0.000 0.228 112 D C 1.423 177.691 176.300 -0.052 0.000 1.003 112 D CA 0.883 54.859 54.000 -0.041 0.000 0.917 112 D CB -0.199 40.587 40.800 -0.023 0.000 0.890 112 D HN 0.482 nan 8.370 nan 0.000 0.532 113 V N -3.032 116.854 119.914 -0.047 0.000 3.578 113 V HA 0.060 4.180 4.120 0.000 0.000 0.290 113 V C 2.208 178.277 176.094 -0.042 0.000 1.376 113 V CA -0.241 62.042 62.300 -0.028 0.000 1.083 113 V CB -0.475 31.354 31.823 0.010 0.000 0.911 113 V HN 0.078 nan 8.190 nan 0.000 0.433 114 c N 0.844 119.388 118.600 -0.094 0.000 2.398 114 c HA -0.163 4.407 4.570 0.000 0.000 0.276 114 c C 2.828 176.856 174.090 -0.102 0.000 1.222 114 c CA 2.007 58.264 56.329 -0.120 0.000 1.746 114 c CB -1.111 41.286 42.510 -0.189 0.000 2.039 114 c HN 0.805 nan 8.230 nan 0.000 0.470 115 R N 0.746 121.130 120.500 -0.194 0.000 2.159 115 R HA -0.192 4.148 4.340 0.000 0.000 0.249 115 R C 1.112 177.368 176.300 -0.072 0.000 1.136 115 R CA 2.017 57.955 56.100 -0.270 0.000 0.951 115 R CB -0.742 29.275 30.300 -0.473 0.000 0.876 115 R HN 0.771 nan 8.270 nan 0.000 0.440 116 H N -2.055 117.067 119.070 0.087 0.000 2.524 116 H HA 0.296 4.852 4.556 0.000 0.000 0.297 116 H C -0.904 174.496 175.328 0.119 0.000 1.115 116 H CA 0.006 56.118 56.048 0.106 0.000 1.027 116 H CB 0.370 30.166 29.762 0.056 0.000 1.591 116 H HN 0.226 nan 8.280 nan 0.000 0.543 117 D N 1.372 121.946 120.400 0.290 0.000 2.732 117 D HA -0.031 4.609 4.640 0.000 0.000 0.203 117 D C -1.275 175.177 176.300 0.254 0.000 1.342 117 D CA -0.512 53.632 54.000 0.240 0.000 1.190 117 D CB 0.174 41.104 40.800 0.218 0.000 1.406 117 D HN 0.480 nan 8.370 nan 0.000 0.597 118 H N 0.108 119.272 119.070 0.157 0.000 3.037 118 H HA 0.854 5.410 4.556 0.000 0.000 0.355 118 H C -1.487 174.040 175.328 0.331 0.000 1.263 118 H CA -1.013 55.068 56.048 0.055 0.000 1.129 118 H CB 0.910 30.621 29.762 -0.085 0.000 1.861 118 H HN 0.157 nan 8.280 nan 0.000 0.546 119 A N 1.180 124.182 122.820 0.303 0.000 2.281 119 A HA 0.676 4.996 4.320 0.000 0.000 0.329 119 A C -0.562 177.069 177.584 0.078 0.000 1.122 119 A CA -0.621 51.591 52.037 0.292 0.000 0.850 119 A CB 1.134 20.264 19.000 0.217 0.000 1.207 119 A HN 0.648 nan 8.150 nan 0.000 0.495 120 S N -0.496 115.202 115.700 -0.003 0.000 2.526 120 S HA 0.683 5.154 4.470 0.000 0.000 0.293 120 S C -0.498 173.840 174.600 -0.437 0.000 1.092 120 S CA -0.104 57.936 58.200 -0.266 0.000 0.980 120 S CB 1.773 64.748 63.200 -0.376 0.000 1.048 120 S HN 1.391 nan 8.310 nan 0.000 0.483 121 A N 2.897 125.242 122.820 -0.793 0.000 2.316 121 A HA 0.699 5.019 4.320 0.000 0.000 0.324 121 A C -1.189 175.856 177.584 -0.899 0.000 1.375 121 A CA -0.459 50.913 52.037 -1.109 0.000 0.882 121 A CB -0.115 17.628 19.000 -2.096 0.000 1.152 121 A HN 0.721 nan 8.150 nan 0.000 0.512 122 Y N 0.696 120.808 120.300 -0.313 0.000 2.488 122 Y HA 0.540 5.090 4.550 0.000 0.000 0.325 122 Y C 0.663 176.572 175.900 0.015 0.000 1.204 122 Y CA -0.568 57.449 58.100 -0.139 0.000 1.229 122 Y CB 1.513 39.902 38.460 -0.118 0.000 1.274 122 Y HN 0.526 nan 8.280 nan 0.000 0.493 123 K N 1.454 121.961 120.400 0.178 0.000 2.449 123 K HA 0.737 5.057 4.320 0.000 0.000 0.257 123 K C -1.364 175.163 176.600 -0.121 0.000 0.989 123 K CA -0.398 55.928 56.287 0.065 0.000 0.916 123 K CB 0.652 33.210 32.500 0.096 0.000 1.136 123 K HN 0.786 nan 8.250 nan 0.000 0.439 124 A N 3.710 126.381 122.820 -0.249 0.000 2.340 124 A HA 0.605 4.925 4.320 0.000 0.000 0.331 124 A C -1.203 176.064 177.584 -0.530 0.000 1.140 124 A CA -0.631 51.217 52.037 -0.315 0.000 0.801 124 A CB 0.725 19.582 19.000 -0.237 0.000 1.234 124 A HN 0.731 nan 8.150 nan 0.000 0.469 125 H N 0.531 119.608 119.070 0.013 0.000 2.771 125 H HA 0.280 4.836 4.556 0.000 0.000 0.361 125 H C -0.581 174.763 175.328 0.025 0.000 1.108 125 H CA -0.438 55.623 56.048 0.021 0.000 1.201 125 H CB 1.504 31.276 29.762 0.018 0.000 1.681 125 H HN 0.649 nan 8.280 nan 0.000 0.534 126 T N 2.188 116.833 114.554 0.152 0.000 2.800 126 T HA 0.079 4.430 4.350 0.000 0.000 0.283 126 T C 1.289 176.046 174.700 0.096 0.000 0.999 126 T CA 0.606 62.770 62.100 0.106 0.000 1.176 126 T CB 0.405 69.317 68.868 0.073 0.000 0.973 126 T HN 0.726 nan 8.240 nan 0.000 0.519 127 A N 3.316 126.186 122.820 0.083 0.000 1.942 127 A HA 0.524 4.844 4.320 0.000 0.000 0.209 127 A C 1.179 178.809 177.584 0.076 0.000 1.214 127 A CA 0.171 52.251 52.037 0.072 0.000 0.686 127 A CB 0.444 19.479 19.000 0.058 0.000 0.871 127 A HN 0.691 nan 8.150 nan 0.000 0.460 128 S N -1.944 113.808 115.700 0.086 0.000 2.586 128 S HA 0.497 4.968 4.470 0.000 0.000 0.277 128 S C -2.409 172.247 174.600 0.094 0.000 1.131 128 S CA -0.466 57.800 58.200 0.109 0.000 0.848 128 S CB 1.186 64.477 63.200 0.151 0.000 1.091 128 S HN 1.004 nan 8.310 nan 0.000 0.453 129 L N 4.553 125.831 121.223 0.092 0.000 2.406 129 L HA 0.828 5.168 4.340 0.000 0.000 0.272 129 L C -1.105 175.738 176.870 -0.045 0.000 0.980 129 L CA -0.129 54.731 54.840 0.032 0.000 0.831 129 L CB 1.294 43.378 42.059 0.042 0.000 1.253 129 L HN 0.768 nan 8.230 nan 0.000 0.406 130 K N 4.246 124.535 120.400 -0.184 0.000 2.443 130 K HA 1.036 5.356 4.320 0.000 0.000 0.251 130 K C -1.494 174.922 176.600 -0.306 0.000 0.972 130 K CA -0.799 55.198 56.287 -0.483 0.000 0.833 130 K CB 2.268 34.191 32.500 -0.961 0.000 1.317 130 K HN 0.665 nan 8.250 nan 0.000 0.441 131 A N 1.573 124.201 122.820 -0.320 0.000 2.498 131 A HA 0.554 4.875 4.320 0.000 0.000 0.298 131 A C -1.397 176.062 177.584 -0.209 0.000 1.075 131 A CA -1.020 50.901 52.037 -0.192 0.000 0.714 131 A CB 1.502 20.436 19.000 -0.111 0.000 1.299 131 A HN 0.632 nan 8.150 nan 0.000 0.407 132 K N 1.252 121.563 120.400 -0.148 0.000 2.265 132 K HA 0.546 4.867 4.320 0.000 0.000 0.267 132 K C -1.342 175.189 176.600 -0.114 0.000 0.994 132 K CA -0.430 55.768 56.287 -0.148 0.000 0.860 132 K CB 1.841 34.274 32.500 -0.112 0.000 1.099 132 K HN 0.403 nan 8.250 nan 0.000 0.448 133 V N 3.820 123.642 119.914 -0.153 0.000 2.384 133 V HA 0.329 4.449 4.120 0.000 0.000 0.287 133 V C 0.059 176.096 176.094 -0.095 0.000 1.020 133 V CA -0.911 61.334 62.300 -0.091 0.000 0.850 133 V CB 1.460 33.241 31.823 -0.071 0.000 0.987 133 V HN 0.658 nan 8.190 nan 0.000 0.436 134 R N 4.209 124.691 120.500 -0.029 0.000 2.198 134 R HA 0.603 4.943 4.340 0.000 0.000 0.339 134 R C -1.166 175.147 176.300 0.022 0.000 1.020 134 R CA -0.245 55.840 56.100 -0.025 0.000 0.864 134 R CB 1.493 31.785 30.300 -0.015 0.000 1.105 134 R HN 0.561 nan 8.270 nan 0.000 0.463 135 V N 6.909 126.827 119.914 0.007 0.000 2.394 135 V HA 0.387 4.507 4.120 0.000 0.000 0.282 135 V C -0.341 175.781 176.094 0.046 0.000 1.031 135 V CA -0.592 61.744 62.300 0.060 0.000 0.881 135 V CB 1.412 33.253 31.823 0.030 0.000 0.982 135 V HN 0.894 nan 8.190 nan 0.000 0.451 136 M N 8.151 127.807 119.600 0.094 0.000 2.268 136 M HA 0.330 4.810 4.480 0.000 0.000 0.340 136 M C -1.360 175.025 176.300 0.142 0.000 1.099 136 M CA -0.373 54.976 55.300 0.083 0.000 1.053 136 M CB 0.963 33.591 32.600 0.046 0.000 1.284 136 M HN 0.744 nan 8.290 nan 0.000 0.410 137 Y N 2.628 122.924 120.300 -0.007 0.000 2.452 137 Y HA 0.483 5.033 4.550 0.000 0.000 0.348 137 Y C 1.092 176.983 175.900 -0.015 0.000 0.985 137 Y CA 1.122 59.229 58.100 0.012 0.000 1.214 137 Y CB 0.355 38.827 38.460 0.020 0.000 1.136 137 Y HN 0.909 nan 8.280 nan 0.000 0.523 138 G N 5.096 113.740 108.800 -0.260 0.000 2.672 138 G HA2 -0.437 3.523 3.960 0.000 0.000 0.332 138 G HA3 -0.437 3.523 3.960 0.000 0.000 0.332 138 G C 0.696 175.526 174.900 -0.117 0.000 1.213 138 G CA 0.872 45.813 45.100 -0.265 0.000 0.980 138 G HN 0.987 nan 8.290 nan 0.000 0.548 139 N N 0.213 118.862 118.700 -0.085 0.000 2.380 139 N HA 0.370 5.110 4.740 0.000 0.000 0.255 139 N C -0.412 175.098 175.510 -0.001 0.000 1.158 139 N CA 0.143 53.171 53.050 -0.038 0.000 0.878 139 N CB 0.964 39.429 38.487 -0.037 0.000 1.138 139 N HN 0.491 nan 8.380 nan 0.000 0.509 140 V N 0.988 120.917 119.914 0.025 0.000 2.760 140 V HA 0.357 4.477 4.120 0.000 0.000 0.309 140 V C -1.068 175.051 176.094 0.041 0.000 1.077 140 V CA -0.900 61.426 62.300 0.044 0.000 0.910 140 V CB 1.982 33.854 31.823 0.082 0.000 1.008 140 V HN 0.220 nan 8.190 nan 0.000 0.424 141 N N 3.107 121.817 118.700 0.016 0.000 2.399 141 N HA 0.628 5.368 4.740 0.000 0.000 0.284 141 N C -1.004 174.495 175.510 -0.018 0.000 1.025 141 N CA -0.514 52.538 53.050 0.003 0.000 0.885 141 N CB 2.070 40.557 38.487 -0.001 0.000 1.339 141 N HN 0.827 nan 8.380 nan 0.000 0.487 142 Q N 0.809 120.585 119.800 -0.041 0.000 2.379 142 Q HA 0.571 4.911 4.340 0.000 0.000 0.278 142 Q C -1.407 174.535 176.000 -0.096 0.000 1.068 142 Q CA -0.616 55.146 55.803 -0.068 0.000 0.816 142 Q CB 1.580 30.265 28.738 -0.088 0.000 1.387 142 Q HN 0.437 nan 8.270 nan 0.000 0.413 143 T N 2.272 116.764 114.554 -0.104 0.000 2.771 143 T HA 0.539 4.889 4.350 0.000 0.000 0.281 143 T C -0.864 173.714 174.700 -0.203 0.000 0.982 143 T CA -0.392 61.626 62.100 -0.136 0.000 0.978 143 T CB 1.094 69.902 68.868 -0.100 0.000 0.930 143 T HN 0.372 nan 8.240 nan 0.000 0.447 144 V N 3.087 122.808 119.914 -0.321 0.000 2.667 144 V HA 0.461 4.581 4.120 0.000 0.000 0.308 144 V C -0.404 175.403 176.094 -0.478 0.000 1.048 144 V CA -1.068 60.946 62.300 -0.476 0.000 0.928 144 V CB 2.129 33.467 31.823 -0.809 0.000 1.004 144 V HN 0.764 nan 8.190 nan 0.000 0.444 145 D N 1.974 122.080 120.400 -0.491 0.000 2.177 145 D HA 0.595 5.236 4.640 0.000 0.000 0.247 145 D C -0.639 175.426 176.300 -0.392 0.000 1.063 145 D CA 0.006 53.785 54.000 -0.369 0.000 0.867 145 D CB 2.043 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 2.694 122.413 119.914 -0.325 0.000 2.656 146 V HA 0.419 4.539 4.120 0.000 0.000 0.307 146 V C -0.829 175.160 176.094 -0.175 0.000 1.051 146 V CA -0.727 61.498 62.300 -0.124 0.000 0.893 146 V CB 1.187 32.972 31.823 -0.062 0.000 0.999 146 V HN 0.428 nan 8.190 nan 0.000 0.426 147 Y N 1.909 122.220 120.300 0.017 0.000 2.876 147 Y HA 0.627 5.177 4.550 0.000 0.000 0.318 147 Y C 1.004 176.928 175.900 0.039 0.000 1.275 147 Y CA -0.500 57.617 58.100 0.028 0.000 1.144 147 Y CB 1.268 39.749 38.460 0.035 0.000 1.376 147 Y HN 0.302 nan 8.280 nan 0.000 0.589 148 V N -1.883 118.176 119.914 0.241 0.000 3.307 148 V HA 0.065 4.185 4.120 0.000 0.000 0.244 148 V C 0.429 176.598 176.094 0.124 0.000 1.196 148 V CA 0.345 62.729 62.300 0.140 0.000 1.132 148 V CB -0.293 31.593 31.823 0.104 0.000 0.875 148 V HN 0.785 nan 8.190 nan 0.000 0.468 149 N N 2.515 121.300 118.700 0.142 0.000 3.243 149 N HA 0.417 5.157 4.740 0.000 0.000 0.310 149 N C 0.527 176.061 175.510 0.040 0.000 1.313 149 N CA 1.163 54.256 53.050 0.072 0.000 1.204 149 N CB 0.588 39.106 38.487 0.051 0.000 1.483 149 N HN 0.799 nan 8.380 nan 0.000 0.553 150 G N 0.905 109.745 108.800 0.067 0.000 2.406 150 G HA2 -0.095 3.865 3.960 0.000 0.000 0.680 150 G HA3 -0.095 3.865 3.960 0.000 0.000 0.680 150 G C -1.214 173.752 174.900 0.110 0.000 1.338 150 G CA -0.543 44.590 45.100 0.054 0.000 0.941 150 G HN 0.480 nan 8.290 nan 0.000 0.633 151 D N -0.591 119.871 120.400 0.102 0.000 2.507 151 D HA 0.710 5.350 4.640 0.000 0.000 0.280 151 D C 0.115 176.550 176.300 0.226 0.000 1.219 151 D CA -0.306 53.789 54.000 0.158 0.000 1.085 151 D CB 0.868 41.737 40.800 0.116 0.000 1.134 151 D HN 0.851 nan 8.370 nan 0.000 0.583 152 H N -1.394 117.756 119.070 0.133 0.000 3.163 152 H HA 0.487 5.043 4.556 0.000 0.000 0.322 152 H C -1.965 173.465 175.328 0.171 0.000 1.047 152 H CA -0.664 55.459 56.048 0.125 0.000 1.418 152 H CB 1.202 31.040 29.762 0.127 0.000 2.016 152 H HN 0.642 nan 8.280 nan 0.000 0.454 153 A N 4.324 127.158 122.820 0.022 0.000 2.292 153 A HA 0.669 4.989 4.320 0.000 0.000 0.319 153 A C -0.749 176.904 177.584 0.115 0.000 1.206 153 A CA -0.393 51.725 52.037 0.135 0.000 0.835 153 A CB 1.261 20.287 19.000 0.043 0.000 1.164 153 A HN 0.453 nan 8.150 nan 0.000 0.505 154 V N 1.990 122.072 119.914 0.281 0.000 3.087 154 V HA 0.741 4.861 4.120 0.000 0.000 0.306 154 V C -0.683 175.535 176.094 0.207 0.000 1.187 154 V CA -0.324 62.110 62.300 0.223 0.000 0.999 154 V CB 2.660 34.651 31.823 0.280 0.000 1.049 154 V HN 0.952 nan 8.190 nan 0.000 0.431 155 T N 7.127 121.755 114.554 0.123 0.000 2.756 155 T HA 0.612 4.962 4.350 0.000 0.000 0.290 155 T C -0.433 174.293 174.700 0.043 0.000 0.985 155 T CA -0.011 62.156 62.100 0.113 0.000 0.955 155 T CB 0.797 69.717 68.868 0.086 0.000 0.930 155 T HN 0.754 nan 8.240 nan 0.000 0.451 156 I N 1.657 122.222 120.570 -0.008 0.000 2.478 156 I HA 0.546 4.716 4.170 0.000 0.000 0.287 156 I C 0.613 176.680 176.117 -0.084 0.000 1.042 156 I CA -0.039 61.191 61.300 -0.116 0.000 1.067 156 I CB 0.855 38.659 38.000 -0.326 0.000 1.233 156 I HN 0.843 nan 8.210 nan 0.000 0.431 157 G N 4.421 113.251 108.800 0.050 0.000 2.147 157 G HA2 -0.166 3.795 3.960 0.000 0.000 0.244 157 G HA3 -0.166 3.795 3.960 0.000 0.000 0.244 157 G C 1.015 176.039 174.900 0.206 0.000 1.005 157 G CA 0.162 45.384 45.100 0.203 0.000 0.713 157 G HN 2.039 nan 8.290 nan 0.000 0.515 158 G N -2.402 106.475 108.800 0.128 0.000 2.162 158 G HA2 0.000 3.960 3.960 0.000 0.000 0.260 158 G HA3 0.000 3.960 3.960 0.000 0.000 0.260 158 G C 0.299 175.282 174.900 0.138 0.000 0.976 158 G CA 1.100 46.277 45.100 0.127 0.000 0.655 158 G HN 1.843 nan 8.290 nan 0.000 0.533 159 T N -0.254 114.385 114.554 0.140 0.000 2.885 159 T HA 0.607 4.957 4.350 0.000 0.000 0.285 159 T C -0.186 174.654 174.700 0.232 0.000 1.019 159 T CA -0.413 61.781 62.100 0.155 0.000 1.010 159 T CB 2.366 71.305 68.868 0.118 0.000 1.022 159 T HN 0.405 nan 8.240 nan 0.000 0.466 160 Q N 1.749 121.646 119.800 0.163 0.000 2.256 160 Q HA 0.507 4.847 4.340 0.000 0.000 0.254 160 Q C -1.623 174.490 176.000 0.188 0.000 0.916 160 Q CA -0.458 55.459 55.803 0.190 0.000 0.932 160 Q CB 0.453 29.248 28.738 0.095 0.000 1.207 160 Q HN 0.516 nan 8.270 nan 0.000 0.426 161 F N 3.618 123.600 119.950 0.053 0.000 2.532 161 F HA 0.559 5.086 4.527 0.000 0.000 0.321 161 F C -0.240 175.646 175.800 0.143 0.000 1.089 161 F CA -0.823 57.215 58.000 0.063 0.000 0.926 161 F CB 1.599 40.728 39.000 0.215 0.000 1.168 161 F HN 0.414 nan 8.300 nan 0.000 0.459 162 I N 3.742 124.405 120.570 0.156 0.000 2.503 162 I HA 0.222 4.393 4.170 0.000 0.000 0.282 162 I C -1.359 174.835 176.117 0.128 0.000 1.059 162 I CA -0.477 60.946 61.300 0.204 0.000 1.081 162 I CB 1.311 39.352 38.000 0.067 0.000 1.210 162 I HN 0.327 nan 8.210 nan 0.000 0.450 163 F N 4.715 124.744 119.950 0.132 0.000 2.451 163 F HA 0.375 4.902 4.527 0.000 0.000 0.356 163 F C 1.469 177.311 175.800 0.070 0.000 1.178 163 F CA -0.679 57.370 58.000 0.082 0.000 1.210 163 F CB 0.263 39.304 39.000 0.069 0.000 1.504 163 F HN 0.461 nan 8.300 nan 0.000 0.598 164 G N 3.203 112.078 108.800 0.125 0.000 2.818 164 G HA2 0.091 4.052 3.960 0.000 0.000 0.235 164 G HA3 0.091 4.052 3.960 0.000 0.000 0.235 164 G C -2.557 172.411 174.900 0.115 0.000 1.244 164 G CA -0.890 44.264 45.100 0.089 0.000 0.853 164 G HN 0.270 nan 8.290 nan 0.000 0.596 165 P HA 0.062 nan 4.420 nan 0.000 0.266 165 P C 0.273 177.618 177.300 0.075 0.000 1.195 165 P CA -0.036 63.123 63.100 0.098 0.000 0.768 165 P CB 0.447 32.193 31.700 0.076 0.000 0.838 166 L N 2.179 123.449 121.223 0.078 0.000 2.525 166 L HA -0.074 4.266 4.340 0.000 0.000 0.278 166 L C 1.995 178.887 176.870 0.038 0.000 1.218 166 L CA 0.196 55.066 54.840 0.051 0.000 0.878 166 L CB -0.053 42.032 42.059 0.044 0.000 1.127 166 L HN 0.548 nan 8.230 nan 0.000 0.492 167 S N 1.805 117.517 115.700 0.021 0.000 2.380 167 S HA -0.181 4.289 4.470 0.000 0.000 0.229 167 S C 0.837 175.450 174.600 0.022 0.000 1.050 167 S CA 1.186 59.394 58.200 0.013 0.000 1.100 167 S CB -0.279 62.919 63.200 -0.004 0.000 0.984 167 S HN 0.843 nan 8.310 nan 0.000 0.434 168 S N -0.344 115.372 115.700 0.026 0.000 2.720 168 S HA 0.794 5.264 4.470 0.000 0.000 0.287 168 S C -1.225 173.411 174.600 0.061 0.000 1.168 168 S CA -0.560 57.667 58.200 0.045 0.000 0.832 168 S CB 1.503 64.732 63.200 0.049 0.000 1.166 168 S HN 1.280 nan 8.310 nan 0.000 0.493 169 A N 1.440 124.309 122.820 0.082 0.000 2.815 169 A HA 0.494 4.814 4.320 0.000 0.000 0.318 169 A C -0.814 176.841 177.584 0.119 0.000 1.186 169 A CA -0.546 51.545 52.037 0.091 0.000 0.754 169 A CB 0.048 19.088 19.000 0.067 0.000 1.151 169 A HN 0.862 nan 8.150 nan 0.000 0.452 170 W N 2.843 124.121 121.300 -0.036 0.000 2.261 170 W HA 0.577 5.237 4.660 0.000 0.000 0.323 170 W C -1.166 175.345 176.519 -0.014 0.000 1.243 170 W CA 0.431 57.758 57.345 -0.030 0.000 1.210 170 W CB 1.346 30.750 29.460 -0.094 0.000 1.149 170 W HN 0.509 nan 8.180 nan 0.000 0.562 171 T N 7.003 120.989 114.554 -0.946 0.000 2.886 171 T HA 0.365 4.716 4.350 0.000 0.000 0.292 171 T C -1.590 172.503 174.700 -1.011 0.000 1.012 171 T CA -1.682 59.994 62.100 -0.706 0.000 0.982 171 T CB 2.124 70.822 68.868 -0.283 0.000 1.018 171 T HN 0.424 nan 8.240 nan 0.000 0.451 172 P HA 0.221 nan 4.420 nan 0.000 0.255 172 P C -0.114 177.018 177.300 -0.281 0.000 1.248 172 P CA -0.132 62.757 63.100 -0.352 0.000 0.807 172 P CB 0.053 31.637 31.700 -0.195 0.000 1.150 173 F N 1.034 120.909 119.950 -0.125 0.000 2.404 173 F HA 0.213 4.740 4.527 0.000 0.000 0.345 173 F C 1.204 176.950 175.800 -0.090 0.000 1.110 173 F CA -1.100 56.857 58.000 -0.071 0.000 1.130 173 F CB 0.741 39.706 39.000 -0.057 0.000 1.129 173 F HN -0.243 nan 8.300 nan 0.000 0.500 174 D N 1.397 121.896 120.400 0.166 0.000 2.398 174 D HA -0.051 4.589 4.640 0.000 0.000 0.264 174 D C 1.140 177.461 176.300 0.034 0.000 1.263 174 D CA -0.016 54.023 54.000 0.065 0.000 1.037 174 D CB 0.323 41.158 40.800 0.059 0.000 1.101 174 D HN 0.521 nan 8.370 nan 0.000 0.551 175 N N -0.196 118.506 118.700 0.003 0.000 2.398 175 N HA -0.092 4.648 4.740 0.000 0.000 0.188 175 N C -0.501 174.958 175.510 -0.085 0.000 1.122 175 N CA 0.399 53.408 53.050 -0.068 0.000 0.866 175 N CB 0.517 39.032 38.487 0.048 0.000 0.970 175 N HN 0.181 nan 8.380 nan 0.000 0.462 176 K N 1.114 121.503 120.400 -0.019 0.000 2.637 176 K HA 0.417 4.737 4.320 0.000 0.000 0.248 176 K C -0.708 176.003 176.600 0.185 0.000 0.971 176 K CA -0.564 55.752 56.287 0.048 0.000 0.858 176 K CB 2.102 34.443 32.500 -0.265 0.000 1.170 176 K HN 0.182 nan 8.250 nan 0.000 0.443 177 I N -1.534 119.206 120.570 0.284 0.000 3.206 177 I HA 0.730 4.900 4.170 0.000 0.000 0.313 177 I C -1.007 175.249 176.117 0.231 0.000 1.103 177 I CA -1.256 60.187 61.300 0.238 0.000 0.985 177 I CB 2.121 40.181 38.000 0.101 0.000 1.240 177 I HN 0.121 nan 8.210 nan 0.000 0.464 178 V N 2.944 122.986 119.914 0.213 0.000 2.569 178 V HA 0.370 4.490 4.120 0.000 0.000 0.301 178 V C -0.455 175.816 176.094 0.294 0.000 1.044 178 V CA -0.549 61.824 62.300 0.121 0.000 0.874 178 V CB 1.867 33.671 31.823 -0.033 0.000 1.002 178 V HN 0.545 nan 8.190 nan 0.000 0.424 179 V N 5.477 125.559 119.914 0.280 0.000 2.370 179 V HA 0.350 4.471 4.120 0.000 0.000 0.283 179 V C 0.037 176.351 176.094 0.367 0.000 1.023 179 V CA -0.134 62.373 62.300 0.345 0.000 0.857 179 V CB 1.299 33.319 31.823 0.328 0.000 0.985 179 V HN 0.864 nan 8.190 nan 0.000 0.443 180 Y N 5.322 125.795 120.300 0.288 0.000 2.414 180 Y HA 0.308 4.858 4.550 0.000 0.000 0.248 180 Y C 1.697 177.692 175.900 0.160 0.000 1.054 180 Y CA 1.009 59.262 58.100 0.255 0.000 1.156 180 Y CB 0.215 38.916 38.460 0.401 0.000 1.051 180 Y HN 0.417 nan 8.280 nan 0.000 0.485 181 K N -0.115 120.232 120.400 -0.088 0.000 2.409 181 K HA 0.095 4.415 4.320 0.000 0.000 0.237 181 K C 1.032 177.619 176.600 -0.021 0.000 1.083 181 K CA 1.073 57.214 56.287 -0.243 0.000 0.914 181 K CB -0.674 31.599 32.500 -0.379 0.000 1.300 181 K HN 0.526 nan 8.250 nan 0.000 0.454 182 D N 0.728 121.147 120.400 0.032 0.000 2.433 182 D HA 0.070 4.710 4.640 0.000 0.000 0.211 182 D C -0.164 176.200 176.300 0.108 0.000 1.114 182 D CA 0.015 54.049 54.000 0.056 0.000 0.837 182 D CB 0.442 41.261 40.800 0.031 0.000 0.984 182 D HN 0.152 nan 8.370 nan 0.000 0.505 183 E N 0.069 120.389 120.200 0.200 0.000 2.222 183 E HA 0.566 4.916 4.350 0.000 0.000 0.272 183 E C -0.869 175.927 176.600 0.326 0.000 0.982 183 E CA -0.973 55.574 56.400 0.245 0.000 0.842 183 E CB 2.853 32.811 29.700 0.429 0.000 1.144 183 E HN -0.143 nan 8.360 nan 0.000 0.397 184 V N 2.606 122.628 119.914 0.180 0.000 2.760 184 V HA 0.450 4.570 4.120 0.000 0.000 0.309 184 V C -1.233 174.947 176.094 0.143 0.000 1.077 184 V CA -0.806 61.660 62.300 0.277 0.000 0.910 184 V CB 1.028 32.978 31.823 0.212 0.000 1.008 184 V HN 0.501 nan 8.190 nan 0.000 0.424 185 F N 1.696 121.764 119.950 0.197 0.000 2.563 185 F HA 0.536 5.063 4.527 0.000 0.000 0.316 185 F C 0.495 176.395 175.800 0.165 0.000 1.076 185 F CA -1.055 57.053 58.000 0.181 0.000 0.921 185 F CB 1.892 41.019 39.000 0.212 0.000 1.209 185 F HN 0.320 nan 8.300 nan 0.000 0.462 186 N N 2.901 121.792 118.700 0.318 0.000 2.918 186 N HA 0.174 4.914 4.740 0.000 0.000 0.247 186 N C -1.085 174.545 175.510 0.200 0.000 1.117 186 N CA -0.123 53.063 53.050 0.227 0.000 1.005 186 N CB 0.505 39.092 38.487 0.166 0.000 1.297 186 N HN 0.642 nan 8.380 nan 0.000 0.513 187 Q N 0.031 119.952 119.800 0.202 0.000 2.337 187 Q HA 0.175 4.515 4.340 0.000 0.000 0.266 187 Q C -0.413 175.610 176.000 0.037 0.000 1.023 187 Q CA -0.641 55.236 55.803 0.124 0.000 0.829 187 Q CB 2.204 30.983 28.738 0.069 0.000 1.306 187 Q HN 0.258 nan 8.270 nan 0.000 0.449 188 D N 3.773 124.145 120.400 -0.046 0.000 2.982 188 D HA 0.018 4.658 4.640 0.000 0.000 0.238 188 D C -0.416 175.757 176.300 -0.212 0.000 1.168 188 D CA -0.309 53.576 54.000 -0.191 0.000 0.947 188 D CB -0.321 40.419 40.800 -0.100 0.000 1.147 188 D HN 0.351 nan 8.370 nan 0.000 0.450 189 F N -0.431 119.486 119.950 -0.056 0.000 2.604 189 F HA 0.198 4.725 4.527 0.000 0.000 0.390 189 F C -2.199 173.681 175.800 0.133 0.000 1.053 189 F CA -1.855 56.124 58.000 -0.035 0.000 1.256 189 F CB -1.014 37.928 39.000 -0.098 0.000 0.996 189 F HN -0.034 nan 8.300 nan 0.000 0.564 190 P HA 0.079 nan 4.420 nan 0.000 0.266 190 P C -2.308 175.299 177.300 0.510 0.000 1.193 190 P CA -0.353 62.940 63.100 0.321 0.000 0.770 190 P CB 0.108 31.972 31.700 0.273 0.000 0.836 191 P HA -0.102 nan 4.420 nan 0.000 0.278 191 P C 0.461 178.021 177.300 0.433 0.000 1.270 191 P CA 0.027 63.361 63.100 0.389 0.000 0.800 191 P CB 0.124 31.944 31.700 0.199 0.000 1.142 192 Y N 0.853 121.313 120.300 0.267 0.000 2.122 192 Y HA -0.059 4.491 4.550 0.000 0.000 0.249 192 Y C 1.769 177.613 175.900 -0.094 0.000 1.070 192 Y CA 2.111 60.261 58.100 0.084 0.000 1.059 192 Y CB -1.379 37.131 38.460 0.084 0.000 0.988 192 Y HN 0.335 nan 8.280 nan 0.000 0.480 193 G N -0.026 108.309 108.800 -0.776 0.000 3.090 193 G HA2 0.304 4.264 3.960 0.000 0.000 0.259 193 G HA3 0.304 4.264 3.960 0.000 0.000 0.259 193 G C -0.185 174.463 174.900 -0.421 0.000 0.797 193 G CA 0.516 44.906 45.100 -1.184 0.000 2.032 193 G HN 0.369 nan 8.290 nan 0.000 0.614 194 S N -0.672 115.002 115.700 -0.043 0.000 2.976 194 S HA 0.246 4.716 4.470 0.000 0.000 0.252 194 S C 1.210 175.886 174.600 0.126 0.000 0.940 194 S CA -0.234 58.012 58.200 0.077 0.000 1.283 194 S CB 0.605 63.837 63.200 0.052 0.000 1.194 194 S HN 0.708 nan 8.310 nan 0.000 0.662 195 G N 1.725 110.617 108.800 0.153 0.000 2.554 195 G HA2 0.406 4.366 3.960 0.000 0.000 0.238 195 G HA3 0.406 4.366 3.960 0.000 0.000 0.238 195 G C -0.354 174.546 174.900 -0.001 0.000 1.259 195 G CA 0.167 45.288 45.100 0.035 0.000 0.843 195 G HN 0.147 nan 8.290 nan 0.000 0.582 196 Q N 0.866 120.673 119.800 0.013 0.000 2.377 196 Q HA 0.383 4.723 4.340 0.000 0.000 0.271 196 Q C -2.443 173.549 176.000 -0.014 0.000 1.077 196 Q CA -1.937 53.866 55.803 0.000 0.000 0.820 196 Q CB 2.486 31.248 28.738 0.039 0.000 1.347 196 Q HN 0.399 nan 8.270 nan 0.000 0.444 197 P HA -0.014 nan 4.420 nan 0.000 0.269 197 P C 0.457 177.749 177.300 -0.014 0.000 1.209 197 P CA 0.570 63.644 63.100 -0.044 0.000 0.776 197 P CB 0.407 32.062 31.700 -0.075 0.000 0.876 198 G N 1.668 110.471 108.800 0.004 0.000 2.258 198 G HA2 -0.232 3.729 3.960 0.000 0.000 0.274 198 G HA3 -0.232 3.729 3.960 0.000 0.000 0.274 198 G C 0.104 175.047 174.900 0.071 0.000 1.021 198 G CA 0.070 45.168 45.100 -0.003 0.000 0.798 198 G HN 0.671 nan 8.290 nan 0.000 0.507 199 R N -1.512 119.090 120.500 0.169 0.000 2.774 199 R HA 0.462 4.803 4.340 0.000 0.000 0.272 199 R C -0.175 176.308 176.300 0.305 0.000 1.000 199 R CA -1.323 54.962 56.100 0.310 0.000 0.906 199 R CB 0.552 30.983 30.300 0.219 0.000 1.227 199 R HN 0.205 nan 8.270 nan 0.000 0.468 200 F N 1.123 121.186 119.950 0.188 0.000 2.635 200 F HA 0.141 4.668 4.527 0.000 0.000 0.379 200 F C 1.343 177.168 175.800 0.042 0.000 1.094 200 F CA 2.365 60.375 58.000 0.017 0.000 1.300 200 F CB 0.426 39.313 39.000 -0.189 0.000 1.035 200 F HN 0.869 nan 8.300 nan 0.000 0.581 201 G N 4.125 112.727 108.800 -0.329 0.000 2.132 201 G HA2 -0.322 3.638 3.960 0.000 0.000 0.234 201 G HA3 -0.322 3.638 3.960 0.000 0.000 0.234 201 G C 0.909 175.726 174.900 -0.138 0.000 0.989 201 G CA 0.263 45.270 45.100 -0.156 0.000 0.676 201 G HN 0.758 nan 8.290 nan 0.000 0.522 202 D N 0.257 120.603 120.400 -0.090 0.000 2.154 202 D HA -0.128 4.512 4.640 0.000 0.000 0.190 202 D C 1.622 177.818 176.300 -0.173 0.000 1.003 202 D CA 1.815 55.778 54.000 -0.063 0.000 0.849 202 D CB 0.024 40.865 40.800 0.070 0.000 0.942 202 D HN 0.933 nan 8.370 nan 0.000 0.446 203 I N -2.732 117.740 120.570 -0.163 0.000 2.846 203 I HA 0.550 4.720 4.170 0.000 0.000 0.307 203 I C -0.976 175.012 176.117 -0.216 0.000 1.053 203 I CA -0.913 60.263 61.300 -0.207 0.000 1.050 203 I CB 2.226 40.154 38.000 -0.119 0.000 1.239 203 I HN -0.268 nan 8.210 nan 0.000 0.439 204 Q N 2.213 121.909 119.800 -0.174 0.000 2.353 204 Q HA 0.642 4.982 4.340 0.000 0.000 0.275 204 Q C -1.526 174.518 176.000 0.073 0.000 1.029 204 Q CA -0.788 54.917 55.803 -0.164 0.000 0.848 204 Q CB 2.600 31.077 28.738 -0.434 0.000 1.390 204 Q HN 0.953 nan 8.270 nan 0.000 0.401 205 S N 0.048 115.826 115.700 0.130 0.000 2.537 205 S HA 0.476 4.946 4.470 0.000 0.000 0.270 205 S C -0.112 174.558 174.600 0.116 0.000 1.142 205 S CA -0.894 57.398 58.200 0.153 0.000 0.870 205 S CB 2.194 65.422 63.200 0.047 0.000 1.112 205 S HN 0.728 nan 8.310 nan 0.000 0.466 206 R N 1.407 121.924 120.500 0.029 0.000 2.094 206 R HA 0.036 4.376 4.340 0.000 0.000 0.239 206 R C 0.889 177.173 176.300 -0.026 0.000 1.137 206 R CA 2.575 58.659 56.100 -0.028 0.000 0.943 206 R CB -0.733 29.514 30.300 -0.090 0.000 0.850 206 R HN 0.821 nan 8.270 nan 0.000 0.433 207 T N -2.783 111.748 114.554 -0.039 0.000 2.838 207 T HA 0.362 4.713 4.350 0.000 0.000 0.292 207 T C 1.087 175.728 174.700 -0.099 0.000 1.113 207 T CA -0.310 61.752 62.100 -0.065 0.000 1.008 207 T CB 1.335 70.171 68.868 -0.053 0.000 1.259 207 T HN -0.007 nan 8.240 nan 0.000 0.520 208 V N 0.517 120.331 119.914 -0.166 0.000 2.343 208 V HA 0.031 4.151 4.120 0.000 0.000 0.247 208 V C 1.872 177.885 176.094 -0.135 0.000 1.051 208 V CA 1.740 63.913 62.300 -0.212 0.000 1.036 208 V CB -0.850 30.774 31.823 -0.331 0.000 0.654 208 V HN 0.895 nan 8.190 nan 0.000 0.451 209 E N 0.991 121.129 120.200 -0.104 0.000 2.502 209 E HA 0.106 4.456 4.350 0.000 0.000 0.194 209 E C 1.368 177.934 176.600 -0.057 0.000 1.062 209 E CA 0.328 56.683 56.400 -0.074 0.000 0.867 209 E CB 0.200 29.864 29.700 -0.059 0.000 0.888 209 E HN 0.670 nan 8.360 nan 0.000 0.510 210 S N 0.779 116.445 115.700 -0.056 0.000 2.589 210 S HA -0.071 4.399 4.470 0.000 0.000 0.256 210 S C 0.678 175.258 174.600 -0.035 0.000 1.383 210 S CA 0.098 58.273 58.200 -0.042 0.000 0.983 210 S CB 0.473 63.652 63.200 -0.035 0.000 0.908 210 S HN 0.200 nan 8.310 nan 0.000 0.572 211 N N 0.836 119.519 118.700 -0.028 0.000 2.536 211 N HA 0.155 4.895 4.740 0.000 0.000 0.286 211 N C -1.345 174.158 175.510 -0.011 0.000 1.577 211 N CA -0.089 52.946 53.050 -0.026 0.000 0.883 211 N CB 0.212 38.679 38.487 -0.033 0.000 1.390 211 N HN 0.714 nan 8.380 nan 0.000 0.491 212 D N -0.238 120.171 120.400 0.015 0.000 2.720 212 D HA 0.087 4.727 4.640 0.000 0.000 0.285 212 D C 0.303 176.682 176.300 0.133 0.000 1.359 212 D CA -0.490 53.548 54.000 0.065 0.000 0.818 212 D CB -0.229 40.603 40.800 0.054 0.000 1.108 212 D HN -0.010 nan 8.370 nan 0.000 0.474 213 L N 1.844 123.109 121.223 0.070 0.000 2.601 213 L HA 0.195 4.535 4.340 0.000 0.000 0.277 213 L C -0.970 175.969 176.870 0.114 0.000 1.219 213 L CA 0.329 55.211 54.840 0.070 0.000 0.915 213 L CB -0.113 41.950 42.059 0.006 0.000 1.160 213 L HN 0.253 nan 8.230 nan 0.000 0.494 214 Y N 5.192 125.447 120.300 -0.074 0.000 2.409 214 Y HA 0.763 5.313 4.550 0.000 0.000 0.343 214 Y C -0.567 175.228 175.900 -0.176 0.000 0.973 214 Y CA -0.483 57.518 58.100 -0.165 0.000 1.064 214 Y CB 1.526 39.770 38.460 -0.360 0.000 1.207 214 Y HN 0.855 nan 8.280 nan 0.000 0.452 215 A N 4.124 126.501 122.820 -0.737 0.000 2.594 215 A HA 0.684 5.004 4.320 0.000 0.000 0.291 215 A C -1.632 175.475 177.584 -0.795 0.000 1.105 215 A CA -0.825 50.809 52.037 -0.670 0.000 0.694 215 A CB 1.657 20.439 19.000 -0.363 0.000 1.291 215 A HN 0.726 nan 8.150 nan 0.000 0.410 216 N N -0.246 118.126 118.700 -0.547 0.000 2.805 216 N HA 0.132 4.872 4.740 0.000 0.000 0.216 216 N C 0.109 175.458 175.510 -0.269 0.000 1.447 216 N CA 0.538 53.354 53.050 -0.391 0.000 0.785 216 N CB 0.687 38.942 38.487 -0.387 0.000 1.458 216 N HN 0.674 nan 8.380 nan 0.000 0.547 217 T N -1.449 112.931 114.554 -0.290 0.000 3.107 217 T HA 0.359 4.709 4.350 0.000 0.000 0.249 217 T C 0.939 175.530 174.700 -0.182 0.000 1.096 217 T CA 0.319 62.259 62.100 -0.267 0.000 1.012 217 T CB -0.050 68.510 68.868 -0.514 0.000 0.977 217 T HN 0.722 nan 8.240 nan 0.000 0.527 218 A N 0.161 122.889 122.820 -0.153 0.000 2.800 218 A HA -0.076 4.244 4.320 0.000 0.000 0.292 218 A C 0.093 177.627 177.584 -0.083 0.000 1.474 218 A CA 0.192 52.169 52.037 -0.100 0.000 0.744 218 A CB -2.631 16.322 19.000 -0.078 0.000 1.044 218 A HN 0.644 nan 8.150 nan 0.000 0.489 219 L N 0.389 121.545 121.223 -0.111 0.000 2.418 219 L HA 0.576 4.916 4.340 0.000 0.000 0.274 219 L C 0.406 177.251 176.870 -0.041 0.000 1.135 219 L CA 1.065 55.851 54.840 -0.090 0.000 0.870 219 L CB 0.619 42.579 42.059 -0.164 0.000 1.154 219 L HN 0.417 nan 8.230 nan 0.000 0.462 220 K N 5.046 125.464 120.400 0.031 0.000 2.413 220 K HA 0.498 4.818 4.320 0.000 0.000 0.257 220 K C -1.330 175.337 176.600 0.111 0.000 0.946 220 K CA -0.481 55.833 56.287 0.045 0.000 0.823 220 K CB 0.929 33.455 32.500 0.042 0.000 1.109 220 K HN 0.605 nan 8.250 nan 0.000 0.427 221 L N 3.901 125.183 121.223 0.098 0.000 2.360 221 L HA 0.397 4.737 4.340 0.000 0.000 0.276 221 L C 0.197 177.210 176.870 0.239 0.000 1.121 221 L CA -0.437 54.510 54.840 0.178 0.000 0.845 221 L CB 1.195 43.354 42.059 0.168 0.000 1.143 221 L HN 0.771 nan 8.230 nan 0.000 0.452 222 A N 4.776 127.708 122.820 0.187 0.000 2.306 222 A HA 0.564 4.884 4.320 0.000 0.000 0.330 222 A C -0.155 177.358 177.584 -0.119 0.000 1.146 222 A CA -0.713 51.379 52.037 0.091 0.000 0.827 222 A CB 0.875 19.875 19.000 0.001 0.000 1.178 222 A HN 0.779 nan 8.150 nan 0.000 0.490 223 R N 1.136 121.466 120.500 -0.284 0.000 2.442 223 R HA 0.326 4.666 4.340 0.000 0.000 0.291 223 R C -2.426 173.614 176.300 -0.433 0.000 1.069 223 R CA -1.248 54.370 56.100 -0.804 0.000 1.022 223 R CB 0.136 30.218 30.300 -0.365 0.000 0.976 223 R HN 0.444 nan 8.270 nan 0.000 0.443 224 P HA -0.026 nan 4.420 nan 0.000 0.266 224 P C -1.159 176.113 177.300 -0.047 0.000 1.193 224 P CA 0.345 63.369 63.100 -0.127 0.000 0.770 224 P CB 0.776 32.444 31.700 -0.054 0.000 0.836 225 S N 3.642 119.374 115.700 0.053 0.000 2.429 225 S HA 0.374 4.844 4.470 0.000 0.000 0.302 225 S C -2.267 172.300 174.600 -0.054 0.000 1.115 225 S CA -1.179 57.041 58.200 0.032 0.000 1.095 225 S CB 0.174 63.407 63.200 0.056 0.000 0.987 225 S HN 0.343 nan 8.310 nan 0.000 0.474 226 P HA 0.192 nan 4.420 nan 0.000 0.263 226 P C 0.973 177.903 177.300 -0.616 0.000 1.168 226 P CA 1.084 64.001 63.100 -0.304 0.000 0.759 226 P CB 0.207 31.984 31.700 0.129 0.000 0.782 227 G N 1.850 109.816 108.800 -1.391 0.000 1.649 227 G HA2 -0.074 3.886 3.960 0.000 0.000 0.099 227 G HA3 -0.074 3.886 3.960 0.000 0.000 0.099 227 G C -0.892 173.568 174.900 -0.734 0.000 1.449 227 G CA -0.083 44.529 45.100 -0.812 0.000 1.238 227 G HN 0.604 nan 8.290 nan 0.000 0.398 228 M N 2.639 121.863 119.600 -0.626 0.000 2.072 228 M HA 0.639 5.119 4.480 0.000 0.000 0.331 228 M C 0.444 176.269 176.300 -0.792 0.000 1.004 228 M CA -1.087 53.870 55.300 -0.571 0.000 0.952 228 M CB 1.255 33.610 32.600 -0.409 0.000 1.511 228 M HN 1.157 nan 8.290 nan 0.000 0.422 229 V N 4.603 124.184 119.914 -0.554 0.000 2.617 229 V HA 0.308 4.428 4.120 0.000 0.000 0.304 229 V C -0.056 175.875 176.094 -0.271 0.000 1.040 229 V CA 0.376 62.445 62.300 -0.385 0.000 1.149 229 V CB -1.175 30.532 31.823 -0.194 0.000 0.914 229 V HN 1.015 nan 8.190 nan 0.000 0.487 230 H N 1.507 120.531 119.070 -0.077 0.000 2.905 230 H HA 0.803 5.360 4.556 0.000 0.000 0.280 230 H C -1.637 173.685 175.328 -0.010 0.000 1.445 230 H CA -1.298 54.725 56.048 -0.041 0.000 1.165 230 H CB 2.096 31.825 29.762 -0.055 0.000 1.857 230 H HN 0.480 nan 8.280 nan 0.000 0.567 231 V N 2.007 122.010 119.914 0.148 0.000 2.325 231 V HA 0.292 4.412 4.120 0.000 0.000 0.280 231 V C -2.286 173.862 176.094 0.089 0.000 1.016 231 V CA -1.316 61.051 62.300 0.111 0.000 0.818 231 V CB 0.592 32.499 31.823 0.140 0.000 1.019 231 V HN 0.544 nan 8.190 nan 0.000 0.434 232 P HA 0.571 nan 4.420 nan 0.000 0.282 232 P C -1.446 175.904 177.300 0.084 0.000 1.249 232 P CA -0.145 62.883 63.100 -0.119 0.000 0.806 232 P CB 1.411 32.987 31.700 -0.206 0.000 0.984 233 Y N -2.319 117.942 120.300 -0.065 0.000 2.662 233 Y HA 0.566 5.116 4.550 0.000 0.000 0.334 233 Y C -1.253 174.628 175.900 -0.031 0.000 1.185 233 Y CA -1.088 56.992 58.100 -0.033 0.000 1.074 233 Y CB 0.330 38.773 38.460 -0.029 0.000 1.330 233 Y HN 0.459 nan 8.280 nan 0.000 0.458 234 T N 0.071 114.718 114.554 0.155 0.000 2.888 234 T HA 0.729 5.079 4.350 0.000 0.000 0.284 234 T C -0.698 174.095 174.700 0.154 0.000 1.017 234 T CA -0.567 61.577 62.100 0.073 0.000 1.022 234 T CB 2.728 71.621 68.868 0.041 0.000 1.013 234 T HN 0.927 nan 8.240 nan 0.000 0.465 235 Q N 0.222 120.076 119.800 0.090 0.000 3.249 235 Q HA 0.642 4.983 4.340 0.000 0.000 0.356 235 Q C -1.334 174.614 176.000 -0.086 0.000 0.851 235 Q CA -0.921 54.912 55.803 0.050 0.000 0.846 235 Q CB 2.039 30.871 28.738 0.157 0.000 1.530 235 Q HN 0.798 nan 8.270 nan 0.000 0.443 236 T N 2.753 117.253 114.554 -0.090 0.000 3.335 236 T HA 0.326 4.677 4.350 0.000 0.000 0.321 236 T C -2.805 171.840 174.700 -0.093 0.000 0.960 236 T CA -0.860 61.069 62.100 -0.284 0.000 1.034 236 T CB 1.483 70.211 68.868 -0.233 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 0.371 177.670 177.300 -0.002 0.000 1.162 237 P CA 0.230 63.296 63.100 -0.056 0.000 0.758 237 P CB 0.441 32.120 31.700 -0.036 0.000 0.773 238 S N 2.695 118.301 115.700 -0.157 0.000 3.480 238 S HA -0.060 4.410 4.470 0.000 0.000 0.411 238 S C 2.053 176.718 174.600 0.109 0.000 1.164 238 S CA 0.342 58.457 58.200 -0.142 0.000 1.084 238 S CB -0.902 62.130 63.200 -0.280 0.000 0.759 238 S HN 0.640 nan 8.310 nan 0.000 0.515 239 G N 5.028 113.939 108.800 0.185 0.000 2.442 239 G HA2 -0.235 3.725 3.960 0.000 0.000 0.219 239 G HA3 -0.235 3.725 3.960 0.000 0.000 0.219 239 G C 0.953 176.025 174.900 0.287 0.000 1.141 239 G CA 0.928 46.178 45.100 0.251 0.000 0.763 239 G HN 0.794 nan 8.290 nan 0.000 0.554 240 F N 1.502 121.482 119.950 0.050 0.000 2.091 240 F HA -0.095 4.432 4.527 0.000 0.000 0.299 240 F C 2.695 178.578 175.800 0.138 0.000 1.103 240 F CA 2.066 60.080 58.000 0.023 0.000 1.228 240 F CB -0.093 38.861 39.000 -0.077 0.000 0.984 240 F HN 0.066 nan 8.300 nan 0.000 0.477 241 K N -1.157 119.359 120.400 0.193 0.000 2.026 241 K HA -0.260 4.060 4.320 0.000 0.000 0.208 241 K C 2.047 178.688 176.600 0.068 0.000 1.048 241 K CA 1.840 58.186 56.287 0.097 0.000 0.929 241 K CB -0.789 31.779 32.500 0.113 0.000 0.713 241 K HN 0.409 nan 8.250 nan 0.000 0.439 242 Y N 0.270 120.600 120.300 0.049 0.000 2.165 242 Y HA -0.301 4.249 4.550 0.000 0.000 0.286 242 Y C 2.063 177.999 175.900 0.060 0.000 1.155 242 Y CA 1.627 59.764 58.100 0.063 0.000 1.164 242 Y CB -0.675 37.846 38.460 0.102 0.000 0.978 242 Y HN 0.239 nan 8.280 nan 0.000 0.513 243 W N 0.590 121.674 121.300 -0.359 0.000 2.338 243 W HA -0.257 4.403 4.660 0.000 0.000 0.304 243 W C 1.878 178.105 176.519 -0.487 0.000 1.212 243 W CA 2.149 59.222 57.345 -0.454 0.000 1.264 243 W CB -0.744 28.591 29.460 -0.209 0.000 1.142 243 W HN 0.146 nan 8.180 nan 0.000 0.512 244 L N 1.271 122.216 121.223 -0.464 0.000 2.051 244 L HA -0.285 4.055 4.340 0.000 0.000 0.214 244 L C 2.404 178.972 176.870 -0.503 0.000 1.076 244 L CA 2.304 56.780 54.840 -0.607 0.000 0.758 244 L CB -1.259 40.589 42.059 -0.351 0.000 0.890 244 L HN 0.017 nan 8.230 nan 0.000 0.433 245 K N -1.407 118.780 120.400 -0.355 0.000 2.116 245 K HA -0.152 4.168 4.320 0.000 0.000 0.203 245 K C 1.971 178.382 176.600 -0.315 0.000 1.052 245 K CA 0.881 57.016 56.287 -0.253 0.000 0.952 245 K CB 0.012 32.443 32.500 -0.116 0.000 0.729 245 K HN 0.173 nan 8.250 nan 0.000 0.446 246 E N 2.446 122.349 120.200 -0.494 0.000 2.004 246 E HA -0.123 4.227 4.350 0.000 0.000 0.192 246 E C -0.358 176.023 176.600 -0.365 0.000 0.987 246 E CA 1.012 57.160 56.400 -0.421 0.000 0.822 246 E CB -0.271 29.049 29.700 -0.635 0.000 0.779 246 E HN 0.152 nan 8.360 nan 0.000 0.458 247 K N 0.876 120.898 120.400 -0.630 0.000 2.356 247 K HA -0.104 4.217 4.320 0.000 0.000 0.252 247 K C 0.726 177.213 176.600 -0.188 0.000 1.187 247 K CA 0.390 56.339 56.287 -0.565 0.000 1.227 247 K CB -0.536 31.072 32.500 -1.487 0.000 0.758 247 K HN 0.245 nan 8.250 nan 0.000 0.510 248 G N 3.882 112.683 108.800 0.002 0.000 2.311 248 G HA2 -0.044 3.916 3.960 0.000 0.000 0.274 248 G HA3 -0.044 3.916 3.960 0.000 0.000 0.274 248 G C -0.399 174.545 174.900 0.072 0.000 1.511 248 G CA -0.224 44.888 45.100 0.021 0.000 1.041 248 G HN 0.743 nan 8.290 nan 0.000 0.527 249 T N 0.436 114.990 114.554 -0.001 0.000 2.899 249 T HA 0.512 4.862 4.350 0.000 0.000 0.295 249 T C 0.724 175.276 174.700 -0.246 0.000 1.033 249 T CA 0.154 62.211 62.100 -0.070 0.000 1.084 249 T CB 1.285 70.120 68.868 -0.056 0.000 0.979 249 T HN 0.780 nan 8.240 nan 0.000 0.532 250 A N 1.521 124.085 122.820 -0.425 0.000 2.259 250 A HA 0.496 4.816 4.320 0.000 0.000 0.278 250 A C 1.542 178.903 177.584 -0.371 0.000 1.107 250 A CA -0.637 50.918 52.037 -0.803 0.000 0.828 250 A CB -0.003 18.565 19.000 -0.721 0.000 1.111 250 A HN 0.973 nan 8.150 nan 0.000 0.498 251 L N -0.124 120.916 121.223 -0.304 0.000 2.141 251 L HA -0.178 4.162 4.340 0.000 0.000 0.209 251 L C 1.711 178.539 176.870 -0.071 0.000 1.094 251 L CA 1.576 56.362 54.840 -0.090 0.000 0.763 251 L CB -0.471 41.606 42.059 0.030 0.000 0.908 251 L HN 0.867 nan 8.230 nan 0.000 0.437 252 N N -0.213 118.435 118.700 -0.087 0.000 2.242 252 N HA -0.211 4.529 4.740 0.000 0.000 0.193 252 N C 1.098 176.562 175.510 -0.077 0.000 1.000 252 N CA 2.025 55.041 53.050 -0.057 0.000 0.885 252 N CB -0.369 38.087 38.487 -0.051 0.000 0.988 252 N HN 0.506 nan 8.380 nan 0.000 0.444 253 T N -4.771 109.728 114.554 -0.091 0.000 3.275 253 T HA 0.336 4.686 4.350 0.000 0.000 0.298 253 T C 0.605 175.248 174.700 -0.095 0.000 0.988 253 T CA -0.539 61.494 62.100 -0.111 0.000 0.936 253 T CB 0.357 69.169 68.868 -0.093 0.000 1.159 253 T HN 0.031 nan 8.240 nan 0.000 0.519 254 K N 1.075 121.453 120.400 -0.037 0.000 2.438 254 K HA 0.526 4.846 4.320 0.000 0.000 0.206 254 K C 0.581 177.257 176.600 0.126 0.000 1.081 254 K CA -0.306 56.042 56.287 0.102 0.000 1.053 254 K CB 1.184 33.751 32.500 0.112 0.000 0.908 254 K HN 0.361 nan 8.250 nan 0.000 0.556 255 A N 3.497 126.311 122.820 -0.009 0.000 2.524 255 A HA 0.217 4.537 4.320 0.000 0.000 0.250 255 A C -2.341 175.228 177.584 -0.025 0.000 1.078 255 A CA -0.787 51.259 52.037 0.015 0.000 0.761 255 A CB -0.163 18.814 19.000 -0.039 0.000 1.012 255 A HN -0.049 nan 8.150 nan 0.000 0.500 256 P HA 0.296 nan 4.420 nan 0.000 0.275 256 P C 0.053 177.331 177.300 -0.037 0.000 1.270 256 P CA -0.367 62.733 63.100 0.001 0.000 0.791 256 P CB 0.011 31.726 31.700 0.025 0.000 1.089 257 F N -1.310 118.567 119.950 -0.122 0.000 3.079 257 F HA -0.245 4.282 4.527 0.000 0.000 0.274 257 F C 1.471 177.177 175.800 -0.157 0.000 0.940 257 F CA 0.704 58.587 58.000 -0.194 0.000 0.932 257 F CB -2.431 36.358 39.000 -0.353 0.000 0.891 257 F HN 0.622 nan 8.300 nan 0.000 0.722 258 G N -0.910 107.854 108.800 -0.061 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 0.518 175.390 174.900 -0.047 0.000 0.989 258 G CA 0.050 45.099 45.100 -0.084 0.000 0.692 258 G HN 0.743 nan 8.290 nan 0.000 0.526 259 c N 1.175 119.775 118.600 0.000 0.000 2.642 259 c HA 0.461 5.032 4.570 0.000 0.000 0.420 259 c C 0.679 174.746 174.090 -0.039 0.000 1.349 259 c CA -0.161 56.177 56.329 0.015 0.000 1.821 259 c CB 0.326 42.892 42.510 0.093 0.000 2.637 259 c HN 0.539 nan 8.230 nan 0.000 0.605 260 Q N 5.256 125.036 119.800 -0.034 0.000 2.322 260 Q HA 0.487 4.827 4.340 0.000 0.000 0.265 260 Q C -0.408 175.580 176.000 -0.020 0.000 0.985 260 Q CA -0.429 55.352 55.803 -0.037 0.000 0.849 260 Q CB 1.736 30.458 28.738 -0.026 0.000 1.274 260 Q HN 0.591 nan 8.270 nan 0.000 0.449 261 I N 2.071 122.636 120.570 -0.008 0.000 2.499 261 I HA 0.381 4.551 4.170 0.000 0.000 0.296 261 I C 0.429 176.588 176.117 0.071 0.000 0.992 261 I CA -0.336 60.996 61.300 0.053 0.000 1.297 261 I CB 0.749 38.802 38.000 0.088 0.000 1.410 261 I HN 0.261 nan 8.210 nan 0.000 0.507 262 K N 3.017 123.484 120.400 0.111 0.000 2.443 262 K HA 0.504 4.824 4.320 0.000 0.000 0.251 262 K C 0.476 177.126 176.600 0.083 0.000 0.972 262 K CA -0.445 55.888 56.287 0.076 0.000 0.833 262 K CB 2.212 34.744 32.500 0.054 0.000 1.317 262 K HN 0.653 nan 8.250 nan 0.000 0.441 263 T N -2.989 111.597 114.554 0.052 0.000 3.018 263 T HA -0.023 4.327 4.350 0.000 0.000 0.246 263 T C 1.370 176.078 174.700 0.015 0.000 1.026 263 T CA 0.082 62.206 62.100 0.040 0.000 1.081 263 T CB 0.054 68.951 68.868 0.048 0.000 0.970 263 T HN 0.480 nan 8.240 nan 0.000 0.475 264 N N 2.637 121.344 118.700 0.012 0.000 2.006 264 N HA -0.069 4.671 4.740 0.000 0.000 0.196 264 N C -0.480 175.021 175.510 -0.014 0.000 1.057 264 N CA 1.881 54.933 53.050 0.003 0.000 0.853 264 N CB -0.668 37.822 38.487 0.006 0.000 1.051 264 N HN 0.298 nan 8.380 nan 0.000 0.423 265 P HA 0.123 nan 4.420 nan 0.000 0.240 265 P C -0.368 176.898 177.300 -0.058 0.000 1.190 265 P CA 0.366 63.448 63.100 -0.031 0.000 0.781 265 P CB 0.497 32.191 31.700 -0.010 0.000 0.931 266 V N 0.794 120.687 119.914 -0.035 0.000 3.556 266 V HA -0.180 3.940 4.120 0.000 0.000 0.463 266 V C -0.012 176.099 176.094 0.027 0.000 0.681 266 V CA 0.703 62.972 62.300 -0.053 0.000 1.957 266 V CB -1.718 29.974 31.823 -0.219 0.000 2.397 266 V HN 0.621 nan 8.190 nan 0.000 0.496 267 R N 2.346 122.954 120.500 0.179 0.000 2.747 267 R HA 0.944 5.284 4.340 0.000 0.000 0.272 267 R C -0.752 175.725 176.300 0.296 0.000 1.032 267 R CA -0.376 55.893 56.100 0.282 0.000 0.896 267 R CB 1.761 32.139 30.300 0.130 0.000 1.253 267 R HN 1.671 nan 8.270 nan 0.000 0.461 268 A N 1.907 124.824 122.820 0.161 0.000 2.318 268 A HA 0.719 5.040 4.320 0.000 0.000 0.324 268 A C -0.264 177.327 177.584 0.011 0.000 1.170 268 A CA -0.858 51.167 52.037 -0.020 0.000 0.810 268 A CB 0.979 19.845 19.000 -0.223 0.000 1.198 268 A HN 0.570 nan 8.150 nan 0.000 0.484 269 M N 1.671 121.274 119.600 0.005 0.000 2.598 269 M HA 0.333 4.814 4.480 0.000 0.000 0.317 269 M C 0.121 176.422 176.300 0.001 0.000 1.201 269 M CA -0.570 54.733 55.300 0.005 0.000 0.971 269 M CB 0.905 33.507 32.600 0.004 0.000 1.657 269 M HN 0.775 nan 8.290 nan 0.000 0.470 270 N N -0.809 117.890 118.700 -0.001 0.000 2.666 270 N HA -0.176 4.564 4.740 0.000 0.000 0.248 270 N C -0.216 175.297 175.510 0.005 0.000 1.118 270 N CA 0.422 53.471 53.050 -0.001 0.000 0.722 270 N CB -1.907 36.577 38.487 -0.005 0.000 1.050 270 N HN 0.685 nan 8.380 nan 0.000 0.550 271 c N 1.216 119.829 118.600 0.022 0.000 2.517 271 c HA 0.233 4.803 4.570 0.000 0.000 0.403 271 c C 1.417 175.499 174.090 -0.013 0.000 1.467 271 c CA -0.073 56.284 56.329 0.047 0.000 1.542 271 c CB -1.152 41.434 42.510 0.126 0.000 2.482 271 c HN 0.450 nan 8.230 nan 0.000 0.610 272 A N 5.852 128.641 122.820 -0.052 0.000 3.015 272 A HA 0.556 4.876 4.320 0.000 0.000 0.293 272 A C -0.367 177.044 177.584 -0.289 0.000 1.572 272 A CA -0.109 51.862 52.037 -0.109 0.000 1.274 272 A CB -0.086 18.884 19.000 -0.050 0.000 1.156 272 A HN 0.756 nan 8.150 nan 0.000 0.562 273 V N 1.120 120.856 119.914 -0.295 0.000 2.612 273 V HA 0.805 4.925 4.120 0.000 0.000 0.301 273 V C 0.469 176.440 176.094 -0.205 0.000 1.059 273 V CA 0.376 62.421 62.300 -0.424 0.000 0.886 273 V CB 1.009 32.434 31.823 -0.662 0.000 1.007 273 V HN 1.764 nan 8.190 nan 0.000 0.426 274 G N 4.784 113.482 108.800 -0.170 0.000 2.409 274 G HA2 0.126 4.086 3.960 0.000 0.000 0.421 274 G HA3 0.126 4.086 3.960 0.000 0.000 0.421 274 G C -1.273 173.596 174.900 -0.052 0.000 1.259 274 G CA -0.162 44.885 45.100 -0.087 0.000 1.011 274 G HN 1.575 nan 8.290 nan 0.000 0.497 275 N N -1.492 117.192 118.700 -0.027 0.000 2.610 275 N HA 0.729 5.469 4.740 0.000 0.000 0.264 275 N C -1.058 174.452 175.510 -0.001 0.000 1.348 275 N CA -0.985 52.058 53.050 -0.012 0.000 0.819 275 N CB 1.530 40.006 38.487 -0.018 0.000 1.521 275 N HN 0.878 nan 8.380 nan 0.000 0.497 276 I N 0.012 120.584 120.570 0.004 0.000 2.439 276 I HA 0.402 4.573 4.170 0.000 0.000 0.283 276 I C -2.484 173.612 176.117 -0.034 0.000 1.023 276 I CA -1.911 59.401 61.300 0.020 0.000 1.100 276 I CB 2.272 40.315 38.000 0.072 0.000 1.238 276 I HN 0.354 nan 8.210 nan 0.000 0.445 277 P HA 0.294 nan 4.420 nan 0.000 0.284 277 P C -0.724 176.459 177.300 -0.194 0.000 1.253 277 P CA -0.194 62.831 63.100 -0.125 0.000 0.800 277 P CB 2.087 33.734 31.700 -0.089 0.000 0.961 278 V N -0.387 119.330 119.914 -0.329 0.000 3.160 278 V HA 0.958 5.078 4.120 0.000 0.000 0.310 278 V C -0.629 175.196 176.094 -0.447 0.000 1.181 278 V CA -1.092 60.917 62.300 -0.484 0.000 1.047 278 V CB 1.691 33.090 31.823 -0.706 0.000 1.068 278 V HN 0.817 nan 8.190 nan 0.000 0.441 279 S N 1.120 116.544 115.700 -0.461 0.000 2.543 279 S HA 0.886 5.356 4.470 0.000 0.000 0.274 279 S C -1.101 173.226 174.600 -0.454 0.000 1.149 279 S CA -0.795 57.154 58.200 -0.419 0.000 0.866 279 S CB 1.716 64.754 63.200 -0.271 0.000 1.111 279 S HN 1.040 nan 8.310 nan 0.000 0.457 280 M N 1.623 120.977 119.600 -0.409 0.000 3.053 280 M HA 0.533 5.013 4.480 0.000 0.000 0.281 280 M C -0.945 175.273 176.300 -0.137 0.000 1.304 280 M CA -0.760 54.301 55.300 -0.399 0.000 0.767 280 M CB 1.270 33.503 32.600 -0.613 0.000 1.730 280 M HN 0.638 nan 8.290 nan 0.000 0.437 281 N N 2.069 120.732 118.700 -0.061 0.000 3.234 281 N HA 0.550 5.290 4.740 0.000 0.000 0.272 281 N C -1.684 173.880 175.510 0.091 0.000 1.254 281 N CA 0.144 53.228 53.050 0.057 0.000 1.087 281 N CB -0.119 38.408 38.487 0.066 0.000 1.356 281 N HN 0.417 nan 8.380 nan 0.000 0.511 282 L N 0.671 121.975 121.223 0.135 0.000 2.549 282 L HA 0.443 4.783 4.340 0.000 0.000 0.259 282 L C -2.591 174.387 176.870 0.179 0.000 0.934 282 L CA -1.746 53.169 54.840 0.124 0.000 0.865 282 L CB 3.333 45.543 42.059 0.251 0.000 1.352 282 L HN 0.023 nan 8.230 nan 0.000 0.410 283 P HA 0.109 nan 4.420 nan 0.000 0.271 283 P C -0.584 176.744 177.300 0.046 0.000 1.218 283 P CA -0.172 63.065 63.100 0.228 0.000 0.780 283 P CB 1.020 32.850 31.700 0.216 0.000 0.901 284 D N 0.151 120.524 120.400 -0.045 0.000 2.403 284 D HA -0.119 4.521 4.640 0.000 0.000 0.227 284 D C 1.833 178.092 176.300 -0.069 0.000 0.995 284 D CA 1.207 55.057 54.000 -0.251 0.000 0.928 284 D CB -0.198 40.519 40.800 -0.139 0.000 0.887 284 D HN 0.372 nan 8.370 nan 0.000 0.529 285 S N -0.090 115.619 115.700 0.014 0.000 2.371 285 S HA 0.028 4.498 4.470 0.000 0.000 0.221 285 S C 2.127 176.751 174.600 0.040 0.000 1.036 285 S CA 0.528 58.748 58.200 0.034 0.000 0.965 285 S CB -0.322 62.907 63.200 0.048 0.000 0.845 285 S HN 0.184 nan 8.310 nan 0.000 0.475 286 A N 0.510 123.360 122.820 0.049 0.000 2.067 286 A HA 0.314 4.635 4.320 0.000 0.000 0.219 286 A C 0.637 178.245 177.584 0.040 0.000 1.158 286 A CA 0.203 52.258 52.037 0.031 0.000 0.661 286 A CB -0.724 18.284 19.000 0.013 0.000 0.801 286 A HN 0.514 nan 8.150 nan 0.000 0.452 287 F N 0.404 120.294 119.950 -0.100 0.000 2.399 287 F HA 0.403 4.930 4.527 0.000 0.000 0.342 287 F C 0.182 175.957 175.800 -0.042 0.000 1.106 287 F CA 0.943 58.890 58.000 -0.088 0.000 1.196 287 F CB 1.305 40.149 39.000 -0.261 0.000 1.163 287 F HN -0.127 nan 8.300 nan 0.000 0.547 288 T N 4.301 118.912 114.554 0.095 0.000 3.548 288 T HA 0.255 4.605 4.350 0.000 0.000 0.329 288 T C -0.464 174.270 174.700 0.057 0.000 0.960 288 T CA -0.853 61.296 62.100 0.080 0.000 1.041 288 T CB 0.822 69.711 68.868 0.036 0.000 1.065 288 T HN 0.439 nan 8.240 nan 0.000 0.459 289 R N 2.108 122.659 120.500 0.085 0.000 2.539 289 R HA 0.498 4.838 4.340 0.000 0.000 0.275 289 R C -0.144 176.135 176.300 -0.035 0.000 1.077 289 R CA -0.580 55.524 56.100 0.006 0.000 1.097 289 R CB 0.557 30.887 30.300 0.050 0.000 1.018 289 R HN 0.413 nan 8.270 nan 0.000 0.483 290 I N 2.985 123.501 120.570 -0.091 0.000 2.406 290 I HA 0.249 4.419 4.170 0.000 0.000 0.290 290 I C -0.334 175.738 176.117 -0.075 0.000 0.999 290 I CA -0.646 60.606 61.300 -0.079 0.000 1.124 290 I CB 1.819 39.771 38.000 -0.081 0.000 1.289 290 I HN 0.296 nan 8.210 nan 0.000 0.441 291 V N 5.969 125.863 119.914 -0.034 0.000 2.380 291 V HA 0.280 4.400 4.120 0.000 0.000 0.272 291 V C -0.024 176.071 176.094 0.003 0.000 1.011 291 V CA -0.707 61.592 62.300 -0.000 0.000 0.826 291 V CB 0.902 32.761 31.823 0.059 0.000 1.040 291 V HN 0.802 nan 8.190 nan 0.000 0.441 292 E N 3.170 123.357 120.200 -0.021 0.000 2.173 292 E HA 0.766 5.116 4.350 0.000 0.000 0.249 292 E C -0.245 176.358 176.600 0.005 0.000 0.923 292 E CA -0.490 55.903 56.400 -0.010 0.000 0.754 292 E CB 1.917 31.601 29.700 -0.027 0.000 1.177 292 E HN 0.591 nan 8.360 nan 0.000 0.430 293 A N 4.561 127.404 122.820 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 -1.747 50.325 52.037 0.059 0.000 0.821 293 A CB 0.349 19.412 19.000 0.105 0.000 1.170 293 A HN 0.582 nan 8.150 nan 0.000 0.490 294 P HA 0.100 nan 4.420 nan 0.000 0.265 294 P C -0.389 176.933 177.300 0.037 0.000 1.222 294 P CA 0.383 63.505 63.100 0.038 0.000 0.767 294 P CB 0.099 31.823 31.700 0.040 0.000 0.801 295 T N 5.340 119.915 114.554 0.036 0.000 2.779 295 T HA 0.405 4.755 4.350 0.000 0.000 0.296 295 T C 0.715 175.442 174.700 0.046 0.000 0.938 295 T CA -0.063 62.058 62.100 0.034 0.000 1.119 295 T CB -0.235 68.650 68.868 0.028 0.000 0.891 295 T HN 0.372 nan 8.240 nan 0.000 0.526 296 I N 2.146 122.741 120.570 0.042 0.000 2.646 296 I HA 0.849 5.019 4.170 0.000 0.000 0.299 296 I C -0.557 175.595 176.117 0.058 0.000 1.036 296 I CA -1.409 59.933 61.300 0.070 0.000 1.074 296 I CB 1.795 39.824 38.000 0.048 0.000 1.258 296 I HN 0.626 nan 8.210 nan 0.000 0.430 297 I N -0.049 120.570 120.570 0.083 0.000 3.191 297 I HA 0.589 4.760 4.170 0.000 0.000 0.313 297 I C -1.173 174.986 176.117 0.069 0.000 1.193 297 I CA -0.802 60.531 61.300 0.055 0.000 0.968 297 I CB 2.206 40.227 38.000 0.034 0.000 1.262 297 I HN 0.663 nan 8.210 nan 0.000 0.456 298 D N 1.817 122.241 120.400 0.039 0.000 2.718 298 D HA -0.129 4.511 4.640 0.000 0.000 0.242 298 D C -0.713 175.620 176.300 0.054 0.000 1.123 298 D CA 0.555 54.574 54.000 0.032 0.000 0.690 298 D CB -0.638 40.175 40.800 0.023 0.000 1.059 298 D HN 0.442 nan 8.370 nan 0.000 0.429 299 L N 0.615 121.864 121.223 0.043 0.000 2.426 299 L HA 0.406 4.746 4.340 0.000 0.000 0.271 299 L C 0.349 177.228 176.870 0.015 0.000 1.169 299 L CA 0.851 55.719 54.840 0.047 0.000 0.836 299 L CB 1.216 43.278 42.059 0.004 0.000 1.112 299 L HN 0.098 nan 8.230 nan 0.000 0.465 300 T N 3.792 118.360 114.554 0.023 0.000 3.237 300 T HA 0.224 4.574 4.350 0.000 0.000 0.319 300 T C -1.104 173.580 174.700 -0.027 0.000 1.037 300 T CA -0.430 61.663 62.100 -0.012 0.000 1.048 300 T CB 0.878 69.744 68.868 -0.004 0.000 1.081 300 T HN 0.739 nan 8.240 nan 0.000 0.455 301 c N 3.417 121.970 118.600 -0.079 0.000 2.401 301 c HA 0.833 5.403 4.570 0.000 0.000 0.365 301 c C 0.000 174.033 174.090 -0.096 0.000 1.250 301 c CA 0.185 56.445 56.329 -0.116 0.000 2.131 301 c CB -0.207 42.165 42.510 -0.230 0.000 2.445 301 c HN 0.963 nan 8.230 nan 0.000 0.550 302 T N 4.652 119.162 114.554 -0.073 0.000 3.355 302 T HA 0.266 4.616 4.350 0.000 0.000 0.324 302 T C -0.868 173.824 174.700 -0.013 0.000 0.932 302 T CA -0.375 61.701 62.100 -0.041 0.000 1.032 302 T CB 0.950 69.809 68.868 -0.016 0.000 1.027 302 T HN 0.500 nan 8.240 nan 0.000 0.456 303 V N 3.010 122.923 119.914 -0.001 0.000 2.408 303 V HA 0.523 4.643 4.120 0.000 0.000 0.267 303 V C 1.349 177.496 176.094 0.089 0.000 1.047 303 V CA -0.237 62.111 62.300 0.080 0.000 0.937 303 V CB 0.319 32.221 31.823 0.131 0.000 0.999 303 V HN 1.085 nan 8.190 nan 0.000 0.472 304 A N 5.206 128.080 122.820 0.091 0.000 1.833 304 A HA 0.153 4.473 4.320 0.000 0.000 0.215 304 A C 1.190 178.814 177.584 0.066 0.000 1.275 304 A CA 1.350 53.423 52.037 0.059 0.000 0.602 304 A CB -0.418 18.605 19.000 0.038 0.000 0.929 304 A HN 0.787 nan 8.150 nan 0.000 0.462 305 T N -3.711 110.881 114.554 0.064 0.000 2.918 305 T HA 0.526 4.876 4.350 0.000 0.000 0.286 305 T C -0.741 173.995 174.700 0.060 0.000 1.026 305 T CA -0.466 61.662 62.100 0.047 0.000 1.031 305 T CB 1.229 70.106 68.868 0.014 0.000 1.046 305 T HN 0.974 nan 8.240 nan 0.000 0.479 306 c N 2.149 120.767 118.600 0.030 0.000 2.931 306 c HA 0.677 5.247 4.570 0.000 0.000 0.370 306 c C -0.707 173.356 174.090 -0.044 0.000 1.071 306 c CA -0.232 56.087 56.329 -0.018 0.000 1.266 306 c CB 0.462 43.036 42.510 0.107 0.000 1.691 306 c HN 1.104 nan 8.230 nan 0.000 0.511 307 T N 5.092 119.593 114.554 -0.089 0.000 2.823 307 T HA 0.354 4.704 4.350 0.000 0.000 0.279 307 T C 0.651 175.340 174.700 -0.018 0.000 0.998 307 T CA -0.096 61.977 62.100 -0.044 0.000 0.994 307 T CB 1.145 69.987 68.868 -0.042 0.000 0.960 307 T HN 0.825 nan 8.240 nan 0.000 0.448 308 H N 2.737 121.761 119.070 -0.076 0.000 3.931 308 H HA -0.075 4.482 4.556 0.000 0.000 0.226 308 H C 0.747 176.015 175.328 -0.100 0.000 0.934 308 H CA 1.056 57.062 56.048 -0.071 0.000 1.322 308 H CB -0.367 29.366 29.762 -0.049 0.000 2.219 308 H HN 0.517 nan 8.280 nan 0.000 1.328 309 S N 0.051 115.713 115.700 -0.062 0.000 3.869 309 S HA 0.301 4.772 4.470 0.000 0.000 0.241 309 S C -0.175 174.347 174.600 -0.131 0.000 1.363 309 S CA -0.095 58.003 58.200 -0.170 0.000 0.894 309 S CB -0.061 62.956 63.200 -0.305 0.000 1.519 309 S HN 0.523 nan 8.310 nan 0.000 0.470 310 S N 1.880 117.502 115.700 -0.129 0.000 2.566 310 S HA 0.240 4.710 4.470 0.000 0.000 0.273 310 S C -1.463 173.030 174.600 -0.177 0.000 1.157 310 S CA -0.892 57.233 58.200 -0.126 0.000 0.938 310 S CB 0.741 63.888 63.200 -0.088 0.000 1.087 310 S HN 0.402 nan 8.310 nan 0.000 0.474 311 D N 3.329 123.617 120.400 -0.187 0.000 2.899 311 D HA 0.055 4.695 4.640 0.000 0.000 0.254 311 D C 0.106 176.317 176.300 -0.147 0.000 1.320 311 D CA 1.272 55.099 54.000 -0.289 0.000 0.929 311 D CB -0.972 39.764 40.800 -0.108 0.000 1.148 311 D HN 0.554 nan 8.370 nan 0.000 0.571 312 F N 0.028 119.904 119.950 -0.123 0.000 2.797 312 F HA -0.207 4.320 4.527 0.000 0.000 0.273 312 F C 1.662 177.364 175.800 -0.164 0.000 1.020 312 F CA 0.376 58.290 58.000 -0.144 0.000 0.961 312 F CB -1.446 37.517 39.000 -0.062 0.000 1.020 312 F HN 0.474 nan 8.300 nan 0.000 0.840 313 G N 0.287 108.990 108.800 -0.161 0.000 3.042 313 G HA2 0.418 4.378 3.960 0.000 0.000 0.212 313 G HA3 0.418 4.378 3.960 0.000 0.000 0.212 313 G C 0.839 175.571 174.900 -0.279 0.000 1.166 313 G CA 0.394 45.400 45.100 -0.158 0.000 0.767 313 G HN 0.826 nan 8.290 nan 0.000 0.546 314 G N -0.835 107.598 108.800 -0.612 0.000 2.441 314 G HA2 0.500 4.460 3.960 0.000 0.000 0.334 314 G HA3 0.500 4.460 3.960 0.000 0.000 0.334 314 G C -1.435 173.271 174.900 -0.324 0.000 1.161 314 G CA -0.481 44.092 45.100 -0.878 0.000 0.935 314 G HN 0.235 nan 8.290 nan 0.000 0.488 315 V N 1.629 121.645 119.914 0.171 0.000 2.462 315 V HA 0.352 4.472 4.120 0.000 0.000 0.288 315 V C -0.111 176.158 176.094 0.293 0.000 1.020 315 V CA -0.507 61.875 62.300 0.137 0.000 0.857 315 V CB 1.020 32.795 31.823 -0.080 0.000 1.013 315 V HN 0.583 nan 8.190 nan 0.000 0.431 316 L N 3.354 124.754 121.223 0.295 0.000 2.360 316 L HA 0.763 5.103 4.340 0.000 0.000 0.271 316 L C 0.205 177.114 176.870 0.066 0.000 1.057 316 L CA -0.131 54.787 54.840 0.131 0.000 0.803 316 L CB 1.975 44.073 42.059 0.065 0.000 1.207 316 L HN 0.569 nan 8.230 nan 0.000 0.445 317 T N 3.069 117.642 114.554 0.032 0.000 2.937 317 T HA 0.497 4.847 4.350 0.000 0.000 0.297 317 T C -0.515 174.206 174.700 0.034 0.000 0.991 317 T CA -0.461 61.661 62.100 0.037 0.000 0.990 317 T CB 1.137 70.024 68.868 0.032 0.000 0.991 317 T HN 0.259 nan 8.240 nan 0.000 0.440 318 L N 3.699 124.962 121.223 0.067 0.000 2.282 318 L HA 0.623 4.963 4.340 0.000 0.000 0.288 318 L C 0.936 177.938 176.870 0.221 0.000 1.033 318 L CA -0.858 54.039 54.840 0.095 0.000 0.807 318 L CB 1.562 43.652 42.059 0.051 0.000 1.209 318 L HN 0.690 nan 8.230 nan 0.000 0.423 319 T N 0.243 114.900 114.554 0.172 0.000 2.929 319 T HA 0.729 5.079 4.350 0.000 0.000 0.284 319 T C -0.602 174.235 174.700 0.228 0.000 1.014 319 T CA -0.330 61.847 62.100 0.127 0.000 1.051 319 T CB 1.646 70.523 68.868 0.015 0.000 1.028 319 T HN 0.597 nan 8.240 nan 0.000 0.485 320 Y N -1.361 118.932 120.300 -0.012 0.000 2.952 320 Y HA 0.697 5.247 4.550 0.000 0.000 0.346 320 Y C -1.849 174.047 175.900 -0.007 0.000 1.388 320 Y CA -1.568 56.525 58.100 -0.011 0.000 1.097 320 Y CB 0.894 39.349 38.460 -0.008 0.000 1.732 320 Y HN 0.691 nan 8.280 nan 0.000 0.431 321 K N 0.979 121.430 120.400 0.084 0.000 2.507 321 K HA 0.546 4.867 4.320 0.000 0.000 0.251 321 K C -1.327 175.378 176.600 0.175 0.000 0.943 321 K CA -0.792 55.506 56.287 0.018 0.000 0.794 321 K CB 2.453 34.957 32.500 0.006 0.000 1.188 321 K HN 0.832 nan 8.250 nan 0.000 0.428 322 T N -0.246 114.395 114.554 0.146 0.000 2.950 322 T HA 0.233 4.583 4.350 0.000 0.000 0.288 322 T C 0.710 175.456 174.700 0.077 0.000 1.035 322 T CA -0.617 61.579 62.100 0.160 0.000 1.028 322 T CB 0.889 69.889 68.868 0.221 0.000 1.109 322 T HN 0.745 nan 8.240 nan 0.000 0.514 323 N N 1.379 120.117 118.700 0.063 0.000 2.414 323 N HA 0.138 4.878 4.740 0.000 0.000 0.177 323 N C -0.309 175.221 175.510 0.034 0.000 1.062 323 N CA -0.015 53.058 53.050 0.038 0.000 0.890 323 N CB 0.458 38.963 38.487 0.030 0.000 1.070 323 N HN 0.520 nan 8.380 nan 0.000 0.454 324 K N 0.785 121.211 120.400 0.043 0.000 2.565 324 K HA 0.272 4.592 4.320 0.000 0.000 0.251 324 K C -1.380 175.249 176.600 0.047 0.000 0.956 324 K CA -0.706 55.602 56.287 0.035 0.000 0.809 324 K CB 1.749 34.263 32.500 0.024 0.000 1.267 324 K HN -0.054 nan 8.250 nan 0.000 0.438 325 N N 1.367 120.093 118.700 0.044 0.000 2.454 325 N HA 0.147 4.887 4.740 0.000 0.000 0.260 325 N C 0.053 175.587 175.510 0.041 0.000 1.218 325 N CA 0.607 53.689 53.050 0.053 0.000 0.904 325 N CB 1.358 39.870 38.487 0.042 0.000 1.065 325 N HN 0.870 nan 8.380 nan 0.000 0.462 326 G N 0.507 109.334 108.800 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 -1.588 173.333 174.900 0.035 0.000 1.185 326 G CA -0.219 44.901 45.100 0.033 0.000 0.920 326 G HN 0.434 nan 8.290 nan 0.000 0.550 327 D N -0.342 120.081 120.400 0.039 0.000 2.478 327 D HA 0.449 5.089 4.640 0.000 0.000 0.240 327 D C -0.802 175.543 176.300 0.075 0.000 1.364 327 D CA -0.127 53.902 54.000 0.049 0.000 0.987 327 D CB 1.634 42.467 40.800 0.055 0.000 1.328 327 D HN 0.342 nan 8.370 nan 0.000 0.584 328 c N 1.163 119.784 118.600 0.036 0.000 2.345 328 c HA 0.679 5.249 4.570 0.000 0.000 0.370 328 c C 0.574 174.669 174.090 0.009 0.000 1.209 328 c CA -0.426 55.923 56.329 0.034 0.000 2.133 328 c CB 1.218 43.710 42.510 -0.030 0.000 2.293 328 c HN 0.663 nan 8.230 nan 0.000 0.544 329 S N 0.671 116.365 115.700 -0.010 0.000 2.525 329 S HA 0.708 5.178 4.470 0.000 0.000 0.290 329 S C -0.727 173.770 174.600 -0.172 0.000 1.152 329 S CA -0.579 57.555 58.200 -0.110 0.000 1.072 329 S CB 1.090 64.228 63.200 -0.103 0.000 1.027 329 S HN 0.965 nan 8.310 nan 0.000 0.500 330 V N 0.329 120.056 119.914 -0.311 0.000 2.513 330 V HA 0.742 4.863 4.120 0.000 0.000 0.299 330 V C -0.790 175.030 176.094 -0.458 0.000 1.035 330 V CA -0.438 61.716 62.300 -0.244 0.000 0.889 330 V CB 1.103 32.852 31.823 -0.123 0.000 0.988 330 V HN 1.015 nan 8.190 nan 0.000 0.440 331 H N 1.971 121.069 119.070 0.048 0.000 3.008 331 H HA 0.665 5.221 4.556 0.000 0.000 0.354 331 H C -0.985 174.395 175.328 0.086 0.000 1.252 331 H CA -0.499 55.559 56.048 0.016 0.000 1.117 331 H CB 2.265 31.980 29.762 -0.078 0.000 1.857 331 H HN 0.819 nan 8.280 nan 0.000 0.547 332 S N 0.098 115.905 115.700 0.178 0.000 2.605 332 S HA 0.257 4.727 4.470 0.000 0.000 0.308 332 S C -0.628 174.022 174.600 0.084 0.000 1.113 332 S CA -0.581 57.752 58.200 0.221 0.000 1.049 332 S CB 0.132 63.455 63.200 0.205 0.000 1.001 332 S HN 0.568 nan 8.310 nan 0.000 0.480 333 H N 2.150 121.285 119.070 0.107 0.000 2.537 333 H HA 0.439 4.995 4.556 0.000 0.000 0.295 333 H C -0.285 175.084 175.328 0.068 0.000 1.054 333 H CA -0.091 55.995 56.048 0.063 0.000 1.156 333 H CB 0.312 30.095 29.762 0.035 0.000 1.468 333 H HN 0.297 nan 8.280 nan 0.000 0.551 334 S N 0.926 116.735 115.700 0.182 0.000 2.779 334 S HA 0.051 4.521 4.470 0.000 0.000 0.293 334 S C 0.605 175.257 174.600 0.086 0.000 1.150 334 S CA -1.087 57.197 58.200 0.140 0.000 1.057 334 S CB 0.920 64.236 63.200 0.194 0.000 1.021 334 S HN 0.517 nan 8.310 nan 0.000 0.485 335 N N 1.871 120.602 118.700 0.052 0.000 2.503 335 N HA -0.109 4.631 4.740 0.000 0.000 0.189 335 N C 1.006 176.521 175.510 0.008 0.000 1.048 335 N CA 0.551 53.614 53.050 0.022 0.000 0.905 335 N CB -0.254 38.243 38.487 0.017 0.000 0.951 335 N HN 0.416 nan 8.380 nan 0.000 0.446 336 V N -1.306 118.620 119.914 0.021 0.000 3.510 336 V HA 0.375 4.496 4.120 0.000 0.000 0.270 336 V C 0.549 176.604 176.094 -0.066 0.000 1.201 336 V CA 0.748 63.048 62.300 0.000 0.000 1.166 336 V CB -0.977 30.867 31.823 0.036 0.000 0.825 336 V HN 0.592 nan 8.190 nan 0.000 0.484 337 A N -0.577 122.184 122.820 -0.099 0.000 2.520 337 A HA 0.743 5.064 4.320 0.000 0.000 0.298 337 A C -0.276 177.249 177.584 -0.098 0.000 1.051 337 A CA 0.013 51.913 52.037 -0.229 0.000 0.690 337 A CB 1.642 20.162 19.000 -0.800 0.000 1.281 337 A HN 0.343 nan 8.150 nan 0.000 0.402 338 T N 0.022 114.543 114.554 -0.054 0.000 2.876 338 T HA 0.673 5.023 4.350 0.000 0.000 0.289 338 T C -0.806 173.998 174.700 0.173 0.000 1.014 338 T CA -0.635 61.480 62.100 0.025 0.000 0.986 338 T CB 1.132 69.972 68.868 -0.047 0.000 1.021 338 T HN 0.366 nan 8.240 nan 0.000 0.458 339 L N 2.705 124.031 121.223 0.171 0.000 2.307 339 L HA 0.442 4.782 4.340 0.000 0.000 0.282 339 L C 1.717 178.655 176.870 0.114 0.000 1.051 339 L CA -0.156 54.801 54.840 0.194 0.000 0.804 339 L CB 1.341 43.469 42.059 0.115 0.000 1.197 339 L HN 0.925 nan 8.230 nan 0.000 0.431 340 Q N 2.386 122.155 119.800 -0.052 0.000 1.941 340 Q HA -0.051 4.289 4.340 0.000 0.000 0.201 340 Q C 0.193 176.000 176.000 -0.322 0.000 0.982 340 Q CA 0.961 56.404 55.803 -0.601 0.000 0.839 340 Q CB 0.104 28.151 28.738 -1.151 0.000 0.904 340 Q HN 0.682 nan 8.270 nan 0.000 0.427 341 E N -0.386 119.686 120.200 -0.214 0.000 2.408 341 E HA 0.131 4.481 4.350 0.000 0.000 0.259 341 E C -0.521 176.021 176.600 -0.095 0.000 1.110 341 E CA 0.556 56.876 56.400 -0.134 0.000 0.929 341 E CB 1.022 30.667 29.700 -0.091 0.000 0.971 341 E HN 0.415 nan 8.360 nan 0.000 0.438 342 A N 0.762 123.533 122.820 -0.082 0.000 2.538 342 A HA 0.218 4.538 4.320 0.000 0.000 0.269 342 A C 0.384 177.880 177.584 -0.147 0.000 1.231 342 A CA 0.373 52.342 52.037 -0.114 0.000 0.948 342 A CB 0.456 19.428 19.000 -0.047 0.000 1.110 342 A HN 0.645 nan 8.150 nan 0.000 0.529 343 T N -1.535 112.961 114.554 -0.096 0.000 2.775 343 T HA 0.617 4.967 4.350 0.000 0.000 0.320 343 T C -1.891 172.783 174.700 -0.042 0.000 1.597 343 T CA 0.368 62.427 62.100 -0.068 0.000 1.022 343 T CB 1.339 70.195 68.868 -0.021 0.000 1.485 343 T HN 1.445 nan 8.240 nan 0.000 0.494 344 A N 2.549 125.351 122.820 -0.030 0.000 2.566 344 A HA 0.726 5.046 4.320 0.000 0.000 0.297 344 A C -1.178 176.401 177.584 -0.009 0.000 1.059 344 A CA -0.883 51.143 52.037 -0.018 0.000 0.691 344 A CB 1.407 20.388 19.000 -0.031 0.000 1.282 344 A HN 0.819 nan 8.150 nan 0.000 0.401 345 K N 0.946 121.352 120.400 0.011 0.000 2.322 345 K HA 0.446 4.766 4.320 0.000 0.000 0.283 345 K C -0.717 175.904 176.600 0.035 0.000 1.042 345 K CA -0.262 56.040 56.287 0.025 0.000 0.958 345 K CB 1.409 33.929 32.500 0.034 0.000 0.984 345 K HN 0.348 nan 8.250 nan 0.000 0.473 346 V N 4.644 124.581 119.914 0.038 0.000 2.318 346 V HA 0.136 4.257 4.120 0.000 0.000 0.271 346 V C 0.169 176.355 176.094 0.154 0.000 1.030 346 V CA -0.524 61.826 62.300 0.083 0.000 0.844 346 V CB 0.662 32.492 31.823 0.011 0.000 1.015 346 V HN 0.638 nan 8.190 nan 0.000 0.460 347 K N 2.430 122.954 120.400 0.206 0.000 2.098 347 K HA 0.294 4.614 4.320 0.000 0.000 0.258 347 K C 1.175 177.847 176.600 0.121 0.000 0.973 347 K CA -0.406 55.960 56.287 0.131 0.000 0.898 347 K CB 1.717 34.270 32.500 0.090 0.000 1.057 347 K HN 0.536 nan 8.250 nan 0.000 0.447 348 T N 1.585 116.169 114.554 0.050 0.000 3.098 348 T HA -0.032 4.318 4.350 0.000 0.000 0.266 348 T C 1.451 176.106 174.700 -0.076 0.000 1.145 348 T CA 1.446 63.545 62.100 -0.002 0.000 1.092 348 T CB -0.184 68.684 68.868 0.001 0.000 0.908 348 T HN 0.639 nan 8.240 nan 0.000 0.526 349 A N 0.629 123.412 122.820 -0.063 0.000 1.877 349 A HA 0.333 4.653 4.320 0.000 0.000 0.216 349 A C 2.068 179.524 177.584 -0.212 0.000 1.186 349 A CA 1.564 53.546 52.037 -0.092 0.000 0.620 349 A CB -1.049 17.927 19.000 -0.040 0.000 0.822 349 A HN 1.267 nan 8.150 nan 0.000 0.443 350 G N -2.212 106.363 108.800 -0.376 0.000 2.138 350 G HA2 -0.133 3.828 3.960 0.000 0.000 0.193 350 G HA3 -0.133 3.828 3.960 0.000 0.000 0.193 350 G C -0.193 174.402 174.900 -0.509 0.000 0.998 350 G CA 0.213 44.761 45.100 -0.919 0.000 0.668 350 G HN 0.422 nan 8.290 nan 0.000 0.516 351 K N 0.424 120.791 120.400 -0.054 0.000 2.413 351 K HA 0.701 5.022 4.320 0.000 0.000 0.257 351 K C -0.756 175.984 176.600 0.234 0.000 0.946 351 K CA -0.655 55.702 56.287 0.116 0.000 0.823 351 K CB 2.731 35.255 32.500 0.039 0.000 1.109 351 K HN 0.187 nan 8.250 nan 0.000 0.427 352 V N 2.474 122.533 119.914 0.242 0.000 2.577 352 V HA 0.334 4.454 4.120 0.000 0.000 0.303 352 V C -0.519 175.631 176.094 0.093 0.000 1.042 352 V CA -0.670 61.718 62.300 0.147 0.000 0.872 352 V CB 2.245 34.115 31.823 0.079 0.000 0.998 352 V HN 0.713 nan 8.190 nan 0.000 0.423 353 T N 6.776 121.376 114.554 0.078 0.000 2.794 353 T HA 0.757 5.107 4.350 0.000 0.000 0.280 353 T C -0.511 174.246 174.700 0.096 0.000 0.987 353 T CA -0.345 61.795 62.100 0.067 0.000 0.993 353 T CB 0.961 69.862 68.868 0.056 0.000 0.939 353 T HN 0.351 nan 8.240 nan 0.000 0.449 354 L N 2.605 123.889 121.223 0.102 0.000 2.371 354 L HA 0.537 4.877 4.340 0.000 0.000 0.262 354 L C -0.853 176.142 176.870 0.208 0.000 1.006 354 L CA -1.182 53.767 54.840 0.182 0.000 0.818 354 L CB 2.120 44.268 42.059 0.149 0.000 1.354 354 L HN 0.651 nan 8.230 nan 0.000 0.415 355 H N 1.645 120.781 119.070 0.109 0.000 2.467 355 H HA 0.536 5.092 4.556 0.000 0.000 0.326 355 H C -0.683 174.811 175.328 0.277 0.000 1.094 355 H CA -0.397 55.737 56.048 0.143 0.000 1.253 355 H CB 1.203 30.954 29.762 -0.019 0.000 1.439 355 H HN 0.362 nan 8.280 nan 0.000 0.479 356 F N -0.241 119.852 119.950 0.239 0.000 2.639 356 F HA 0.810 5.337 4.527 0.000 0.000 0.339 356 F C -0.257 175.640 175.800 0.161 0.000 1.071 356 F CA -1.095 57.024 58.000 0.198 0.000 0.994 356 F CB 1.719 40.743 39.000 0.041 0.000 1.341 356 F HN 0.451 nan 8.300 nan 0.000 0.498 357 S N 0.305 115.997 115.700 -0.013 0.000 2.548 357 S HA 0.684 5.154 4.470 0.000 0.000 0.276 357 S C -1.148 173.327 174.600 -0.207 0.000 1.129 357 S CA -0.083 57.933 58.200 -0.307 0.000 0.931 357 S CB 1.710 64.535 63.200 -0.625 0.000 1.068 357 S HN 1.216 nan 8.310 nan 0.000 0.480 358 T N 1.569 116.004 114.554 -0.199 0.000 2.802 358 T HA 0.685 5.035 4.350 0.000 0.000 0.311 358 T C -0.427 174.242 174.700 -0.052 0.000 1.405 358 T CA 0.209 62.248 62.100 -0.102 0.000 1.016 358 T CB 1.221 70.065 68.868 -0.039 0.000 1.352 358 T HN 1.118 nan 8.240 nan 0.000 0.498 359 A N 1.512 124.323 122.820 -0.014 0.000 2.538 359 A HA 0.587 4.907 4.320 0.000 0.000 0.269 359 A C 0.633 178.311 177.584 0.158 0.000 1.231 359 A CA 0.089 52.133 52.037 0.011 0.000 0.948 359 A CB -0.038 18.919 19.000 -0.071 0.000 1.110 359 A HN 0.787 nan 8.150 nan 0.000 0.529 360 S N 0.978 116.781 115.700 0.172 0.000 2.594 360 S HA 0.601 5.071 4.470 0.000 0.000 0.322 360 S C 0.158 174.804 174.600 0.076 0.000 1.085 360 S CA 0.014 58.321 58.200 0.178 0.000 1.116 360 S CB 0.384 63.636 63.200 0.087 0.000 0.979 360 S HN 0.939 nan 8.310 nan 0.000 0.465 361 A N 3.918 126.679 122.820 -0.098 0.000 2.546 361 A HA 0.496 4.816 4.320 0.000 0.000 0.243 361 A C 0.993 178.526 177.584 -0.086 0.000 1.063 361 A CA 0.408 52.248 52.037 -0.328 0.000 0.757 361 A CB -0.608 18.088 19.000 -0.506 0.000 0.991 361 A HN 1.812 nan 8.150 nan 0.000 0.503 362 S N 1.273 116.952 115.700 -0.034 0.000 3.886 362 S HA -0.099 4.371 4.470 0.000 0.000 0.398 362 S C -1.949 172.686 174.600 0.058 0.000 0.931 362 S CA 0.559 58.771 58.200 0.020 0.000 1.217 362 S CB -1.740 61.462 63.200 0.002 0.000 0.874 362 S HN 0.932 nan 8.310 nan 0.000 0.521 363 P HA 0.633 nan 4.420 nan 0.000 0.285 363 P C -0.759 176.666 177.300 0.208 0.000 1.269 363 P CA -0.664 62.521 63.100 0.142 0.000 0.844 363 P CB 1.949 33.734 31.700 0.141 0.000 1.094 364 S N 1.909 117.736 115.700 0.210 0.000 2.524 364 S HA 0.551 5.021 4.470 0.000 0.000 0.227 364 S C -0.575 174.162 174.600 0.228 0.000 1.304 364 S CA -0.818 57.491 58.200 0.180 0.000 1.185 364 S CB -1.044 62.200 63.200 0.073 0.000 1.104 364 S HN 0.347 nan 8.310 nan 0.000 0.475 365 F N 2.385 122.311 119.950 -0.039 0.000 2.518 365 F HA 0.909 5.436 4.527 0.000 0.000 0.338 365 F C -0.377 175.401 175.800 -0.038 0.000 1.065 365 F CA -1.387 56.598 58.000 -0.026 0.000 1.012 365 F CB 1.118 40.103 39.000 -0.025 0.000 1.297 365 F HN 0.136 nan 8.300 nan 0.000 0.489 366 V N 0.697 120.634 119.914 0.037 0.000 2.349 366 V HA 0.582 4.703 4.120 0.000 0.000 0.284 366 V C -0.468 175.651 176.094 0.041 0.000 1.014 366 V CA -0.782 61.466 62.300 -0.086 0.000 0.826 366 V CB 0.280 32.075 31.823 -0.048 0.000 1.009 366 V HN 0.802 nan 8.190 nan 0.000 0.431 367 V N 4.141 124.008 119.914 -0.078 0.000 3.083 367 V HA 0.752 4.872 4.120 0.000 0.000 0.306 367 V C 0.740 176.868 176.094 0.058 0.000 1.077 367 V CA 0.419 62.755 62.300 0.061 0.000 1.073 367 V CB 1.871 33.681 31.823 -0.022 0.000 1.081 367 V HN 1.229 nan 8.190 nan 0.000 0.474 368 S N 2.378 118.154 115.700 0.127 0.000 2.549 368 S HA 0.716 5.187 4.470 0.000 0.000 0.280 368 S C -1.378 173.253 174.600 0.051 0.000 1.109 368 S CA -0.681 57.581 58.200 0.104 0.000 0.905 368 S CB 1.797 65.165 63.200 0.281 0.000 1.081 368 S HN 0.572 nan 8.310 nan 0.000 0.477 369 L N 3.543 124.764 121.223 -0.003 0.000 2.401 369 L HA 0.622 4.962 4.340 0.000 0.000 0.263 369 L C 0.368 177.220 176.870 -0.030 0.000 1.004 369 L CA 0.151 54.956 54.840 -0.059 0.000 0.881 369 L CB -0.536 41.428 42.059 -0.157 0.000 1.219 369 L HN 1.202 nan 8.230 nan 0.000 0.441 370 c N 1.597 120.205 118.600 0.013 0.000 0.296 370 c HA -0.301 4.269 4.570 0.000 0.000 0.022 370 c C 2.077 176.201 174.090 0.057 0.000 0.198 370 c CA 0.858 57.212 56.329 0.041 0.000 0.507 370 c CB -1.592 40.930 42.510 0.020 0.000 3.212 370 c HN 0.816 nan 8.230 nan 0.000 1.117 371 S N 0.884 116.604 115.700 0.034 0.000 2.556 371 S HA 0.512 4.982 4.470 0.000 0.000 0.216 371 S C 0.120 174.721 174.600 0.002 0.000 0.970 371 S CA 0.720 58.936 58.200 0.027 0.000 0.912 371 S CB 0.138 63.353 63.200 0.025 0.000 0.790 371 S HN 1.098 nan 8.310 nan 0.000 0.504 372 A N 1.736 124.552 122.820 -0.007 0.000 2.306 372 A HA 0.743 5.063 4.320 0.000 0.000 0.314 372 A C 0.175 177.731 177.584 -0.046 0.000 1.164 372 A CA -0.562 51.460 52.037 -0.025 0.000 0.822 372 A CB 0.736 19.725 19.000 -0.019 0.000 1.130 372 A HN 0.358 nan 8.150 nan 0.000 0.496 373 R N -0.030 120.428 120.500 -0.071 0.000 2.873 373 R HA 0.828 5.168 4.340 0.000 0.000 0.264 373 R C -0.733 175.511 176.300 -0.093 0.000 1.026 373 R CA -0.400 55.636 56.100 -0.106 0.000 1.002 373 R CB 2.356 32.553 30.300 -0.172 0.000 1.174 373 R HN 0.991 nan 8.270 nan 0.000 0.488 374 A N 0.545 123.298 122.820 -0.113 0.000 2.594 374 A HA 0.472 4.792 4.320 0.000 0.000 0.296 374 A C -1.059 176.419 177.584 -0.177 0.000 1.061 374 A CA -0.719 51.246 52.037 -0.120 0.000 0.689 374 A CB 1.785 20.725 19.000 -0.100 0.000 1.280 374 A HN 0.535 nan 8.150 nan 0.000 0.406 375 T N 0.775 115.222 114.554 -0.179 0.000 2.909 375 T HA 0.543 4.894 4.350 0.000 0.000 0.286 375 T C -0.354 174.144 174.700 -0.336 0.000 1.002 375 T CA -0.068 61.890 62.100 -0.237 0.000 1.074 375 T CB 0.490 69.264 68.868 -0.156 0.000 0.984 375 T HN 0.781 nan 8.240 nan 0.000 0.495 376 c N 2.038 120.316 118.600 -0.535 0.000 2.396 376 c HA 0.758 5.328 4.570 0.000 0.000 0.321 376 c C 0.333 174.193 174.090 -0.384 0.000 1.233 376 c CA -0.812 55.140 56.329 -0.629 0.000 1.440 376 c CB 1.044 42.742 42.510 -1.353 0.000 2.110 376 c HN 0.812 nan 8.230 nan 0.000 0.473 377 S N 1.461 117.054 115.700 -0.179 0.000 2.561 377 S HA 0.911 5.382 4.470 0.000 0.000 0.303 377 S C -0.540 174.067 174.600 0.012 0.000 1.110 377 S CA -0.160 58.014 58.200 -0.043 0.000 1.034 377 S CB 1.324 64.500 63.200 -0.039 0.000 1.010 377 S HN 1.131 nan 8.310 nan 0.000 0.482 378 A N 2.314 125.184 122.820 0.085 0.000 2.609 378 A HA 0.847 5.167 4.320 0.000 0.000 0.291 378 A C -0.996 176.644 177.584 0.094 0.000 1.096 378 A CA -0.656 51.444 52.037 0.104 0.000 0.684 378 A CB 1.725 20.835 19.000 0.184 0.000 1.282 378 A HN 0.615 nan 8.150 nan 0.000 0.412 379 S N -0.336 115.403 115.700 0.065 0.000 2.552 379 S HA 0.582 5.052 4.470 0.000 0.000 0.314 379 S C -0.581 174.025 174.600 0.010 0.000 1.099 379 S CA -0.421 57.793 58.200 0.023 0.000 1.070 379 S CB -0.025 63.178 63.200 0.004 0.000 0.998 379 S HN 0.954 nan 8.310 nan 0.000 0.474 380 c N 4.240 122.816 118.600 -0.040 0.000 2.365 380 c HA 0.659 5.229 4.570 0.000 0.000 0.349 380 c C 0.037 174.047 174.090 -0.134 0.000 1.191 380 c CA -1.038 55.249 56.329 -0.071 0.000 2.114 380 c CB 0.819 43.282 42.510 -0.078 0.000 2.367 380 c HN 0.755 nan 8.230 nan 0.000 0.530 381 E N 2.717 122.874 120.200 -0.072 0.000 2.242 381 E HA 0.355 4.706 4.350 0.000 0.000 0.275 381 E C -2.417 174.187 176.600 0.007 0.000 1.002 381 E CA -1.599 54.773 56.400 -0.047 0.000 0.841 381 E CB 0.575 30.266 29.700 -0.016 0.000 1.109 381 E HN 0.467 nan 8.360 nan 0.000 0.394 382 P HA 0.107 nan 4.420 nan 0.000 0.270 382 P C -2.445 174.902 177.300 0.079 0.000 1.227 382 P CA -1.042 62.171 63.100 0.189 0.000 0.788 382 P CB -0.548 31.251 31.700 0.165 0.000 0.926 383 P HA 0.080 nan 4.420 nan 0.000 0.267 383 P C 0.415 177.689 177.300 -0.044 0.000 1.200 383 P CA 0.228 63.312 63.100 -0.026 0.000 0.772 383 P CB 0.230 31.889 31.700 -0.069 0.000 0.855 384 K N 2.067 122.429 120.400 -0.063 0.000 2.455 384 K HA 0.016 4.336 4.320 0.000 0.000 0.269 384 K C -0.106 176.441 176.600 -0.089 0.000 0.972 384 K CA 0.475 56.724 56.287 -0.063 0.000 0.938 384 K CB 0.039 32.500 32.500 -0.066 0.000 0.931 384 K HN 0.464 nan 8.250 nan 0.000 0.507 385 D N 0.588 120.961 120.400 -0.045 0.000 2.372 385 D HA 0.079 4.720 4.640 0.000 0.000 0.243 385 D C 0.296 176.588 176.300 -0.014 0.000 1.121 385 D CA 0.228 54.220 54.000 -0.015 0.000 0.898 385 D CB 0.446 41.260 40.800 0.023 0.000 1.202 385 D HN 0.313 nan 8.370 nan 0.000 0.428 386 H N 0.182 119.268 119.070 0.027 0.000 2.598 386 H HA 0.316 4.872 4.556 0.000 0.000 0.371 386 H C -0.112 175.250 175.328 0.056 0.000 1.468 386 H CA -0.384 55.688 56.048 0.039 0.000 1.454 386 H CB 0.579 30.374 29.762 0.055 0.000 1.579 386 H HN 0.209 nan 8.280 nan 0.000 0.611 387 I N 2.305 123.048 120.570 0.288 0.000 2.442 387 I HA 0.068 4.238 4.170 0.000 0.000 0.279 387 I C -0.515 175.766 176.117 0.274 0.000 1.081 387 I CA -0.340 61.095 61.300 0.227 0.000 1.197 387 I CB 0.348 38.469 38.000 0.202 0.000 1.394 387 I HN 0.265 nan 8.210 nan 0.000 0.488 388 V N 5.768 125.781 119.914 0.165 0.000 2.726 388 V HA 0.099 4.219 4.120 0.000 0.000 0.304 388 V C -1.558 174.568 176.094 0.053 0.000 1.115 388 V CA -0.931 61.424 62.300 0.092 0.000 1.264 388 V CB -0.829 31.021 31.823 0.045 0.000 0.867 388 V HN 0.535 nan 8.190 nan 0.000 0.498 389 P HA 0.194 nan 4.420 nan 0.000 0.302 389 P C -0.445 176.799 177.300 -0.092 0.000 1.307 389 P CA -0.731 62.190 63.100 -0.298 0.000 0.754 389 P CB 0.438 31.825 31.700 -0.522 0.000 1.298 390 Y N 0.086 120.254 120.300 -0.220 0.000 2.854 390 Y HA 0.138 4.688 4.550 0.000 0.000 0.372 390 Y C 1.167 177.020 175.900 -0.079 0.000 1.330 390 Y CA 0.402 58.435 58.100 -0.112 0.000 1.765 390 Y CB -1.025 37.380 38.460 -0.091 0.000 1.277 390 Y HN 0.310 nan 8.280 nan 0.000 0.498 391 A N 0.000 122.755 122.820 -0.109 0.000 2.254 391 A HA 0.000 4.320 4.320 0.000 0.000 0.244 391 A CA 0.000 51.993 52.037 -0.074 0.000 0.836 391 A CB 0.000 18.949 19.000 -0.085 0.000 0.831 391 A HN 0.000 nan 8.150 nan 0.000 0.486