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_C DATA FIRST_RESID 1 DATA SEQUENCE YEHSTVMPNV VGFPYKAHIE RPGYSPLTLQ MQVVETSLEP TLNLEYITcE DATA SEQUENCE YKTVVPSPYV KccGASEcST KEKPDYQcKV YTGVYPFMWG GAYcFcDSEN DATA SEQUENCE TQLSEAYVDR SDVcRHDHAS AYKAHTASLK AKVRVMYGNV NQTVDVYVNG DATA SEQUENCE DHAVTIGGTQ FIFGPLSSAW TPFDNKIVVY KDEVFNQDFP PYGSGQPGRF DATA SEQUENCE GDIQSRTVES NDLYANTALK LARPSPGMVH VPYTQTPSGF KYWLKEKGTA DATA SEQUENCE LNTKAPFGcQ IKTNPVRAMN cAVGNIPVSM NLPDSAFTRI VEAPTIIDLT DATA SEQUENCE cTVATcTHSS DFGGVLTLTY KTNKNGDcSV HSHSNVATLQ EATAKVKTAG DATA SEQUENCE KVTLHFSTAS ASPSFVVSLc SARATcSASc EPPKDHIVPY A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.898 175.900 -0.003 0.000 1.272 1 Y CA 0.000 58.107 58.100 0.011 0.000 1.940 1 Y CB 0.000 38.477 38.460 0.028 0.000 1.050 2 E N 2.825 123.093 120.200 0.112 0.000 2.302 2 E HA 0.207 4.557 4.350 0.000 0.000 0.263 2 E C -2.067 174.550 176.600 0.028 0.000 0.897 2 E CA -0.643 55.774 56.400 0.029 0.000 0.809 2 E CB 1.234 30.919 29.700 -0.025 0.000 1.270 2 E HN 0.742 nan 8.360 nan 0.000 0.410 3 H N 1.888 120.874 119.070 -0.141 0.000 2.466 3 H HA 0.479 5.035 4.556 0.000 0.000 0.338 3 H C -1.356 173.788 175.328 -0.308 0.000 1.091 3 H CA -0.161 55.744 56.048 -0.239 0.000 1.207 3 H CB 1.668 31.198 29.762 -0.386 0.000 1.466 3 H HN 0.249 nan 8.280 nan 0.000 0.493 4 S N 3.404 118.682 115.700 -0.703 0.000 2.549 4 S HA 0.778 5.248 4.470 0.000 0.000 0.297 4 S C -0.788 173.341 174.600 -0.786 0.000 1.115 4 S CA -0.198 57.626 58.200 -0.627 0.000 1.059 4 S CB 0.743 63.759 63.200 -0.307 0.000 1.046 4 S HN 0.870 nan 8.310 nan 0.000 0.506 5 T N 1.345 115.560 114.554 -0.565 0.000 2.626 5 T HA 0.662 5.012 4.350 0.000 0.000 0.299 5 T C -1.433 173.094 174.700 -0.288 0.000 1.181 5 T CA -0.558 61.298 62.100 -0.405 0.000 1.053 5 T CB 1.232 69.839 68.868 -0.434 0.000 1.566 5 T HN 0.853 nan 8.240 nan 0.000 0.486 6 V N 2.180 121.957 119.914 -0.228 0.000 2.823 6 V HA 0.642 4.762 4.120 0.000 0.000 0.296 6 V C -1.745 174.272 176.094 -0.128 0.000 1.250 6 V CA -0.844 61.355 62.300 -0.168 0.000 0.939 6 V CB 1.538 33.305 31.823 -0.093 0.000 1.062 6 V HN 0.958 nan 8.190 nan 0.000 0.433 7 M N 7.010 126.534 119.600 -0.127 0.000 2.644 7 M HA 0.807 5.287 4.480 0.000 0.000 0.316 7 M C -2.819 173.520 176.300 0.064 0.000 1.200 7 M CA -1.992 53.302 55.300 -0.010 0.000 0.944 7 M CB 2.250 34.816 32.600 -0.056 0.000 1.691 7 M HN 0.408 nan 8.290 nan 0.000 0.471 8 P HA 0.095 nan 4.420 nan 0.000 0.275 8 P C -1.041 176.314 177.300 0.091 0.000 1.228 8 P CA -0.046 63.115 63.100 0.102 0.000 0.786 8 P CB 0.417 32.193 31.700 0.127 0.000 0.927 9 N N 2.037 120.757 118.700 0.034 0.000 2.802 9 N HA 0.166 4.906 4.740 0.000 0.000 0.288 9 N C -0.608 174.912 175.510 0.017 0.000 1.268 9 N CA -0.404 52.659 53.050 0.021 0.000 1.035 9 N CB -0.811 37.669 38.487 -0.012 0.000 1.353 9 N HN 0.171 nan 8.380 nan 0.000 0.522 10 V N -1.307 118.643 119.914 0.060 0.000 2.487 10 V HA 0.540 4.660 4.120 0.000 0.000 0.298 10 V C 0.054 176.200 176.094 0.087 0.000 1.028 10 V CA -1.086 61.249 62.300 0.058 0.000 0.860 10 V CB 1.380 33.240 31.823 0.061 0.000 0.991 10 V HN -0.137 nan 8.190 nan 0.000 0.427 11 V N 6.559 126.505 119.914 0.053 0.000 2.425 11 V HA 0.628 4.748 4.120 0.000 0.000 0.276 11 V C 1.419 177.552 176.094 0.065 0.000 1.017 11 V CA 1.590 63.919 62.300 0.049 0.000 1.062 11 V CB -0.490 31.347 31.823 0.023 0.000 0.997 11 V HN 1.656 nan 8.190 nan 0.000 0.476 12 G N 5.390 114.237 108.800 0.078 0.000 2.163 12 G HA2 -0.192 3.768 3.960 0.000 0.000 0.207 12 G HA3 -0.192 3.768 3.960 0.000 0.000 0.207 12 G C 0.035 174.997 174.900 0.103 0.000 2.263 12 G CA -0.162 44.985 45.100 0.079 0.000 1.616 12 G HN 0.694 nan 8.290 nan 0.000 0.521 13 F N 6.712 126.680 119.950 0.029 0.000 2.549 13 F HA 0.404 4.931 4.527 0.000 0.000 0.400 13 F C -0.885 174.957 175.800 0.070 0.000 1.011 13 F CA -0.330 57.697 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 0.161 nan 4.420 nan 0.000 0.284 14 P C -1.933 175.195 177.300 -0.287 0.000 1.292 14 P CA -0.363 62.589 63.100 -0.247 0.000 0.800 14 P CB 1.215 32.811 31.700 -0.173 0.000 1.188 15 Y N 0.098 120.321 120.300 -0.127 0.000 2.341 15 Y HA 0.544 5.094 4.550 0.000 0.000 0.338 15 Y C -0.526 175.370 175.900 -0.006 0.000 0.965 15 Y CA -0.644 57.441 58.100 -0.024 0.000 1.108 15 Y CB 1.628 40.142 38.460 0.091 0.000 1.180 15 Y HN 0.211 nan 8.280 nan 0.000 0.458 16 K N 5.149 125.230 120.400 -0.532 0.000 2.579 16 K HA 0.800 5.120 4.320 0.000 0.000 0.250 16 K C -1.561 174.771 176.600 -0.447 0.000 0.952 16 K CA -0.555 55.512 56.287 -0.367 0.000 0.857 16 K CB 1.074 33.451 32.500 -0.204 0.000 1.123 16 K HN 0.766 nan 8.250 nan 0.000 0.433 17 A N 2.555 125.149 122.820 -0.376 0.000 2.337 17 A HA 0.406 4.726 4.320 0.000 0.000 0.331 17 A C -1.214 176.251 177.584 -0.198 0.000 1.137 17 A CA -0.576 51.296 52.037 -0.274 0.000 0.807 17 A CB 0.834 19.695 19.000 -0.232 0.000 1.250 17 A HN 0.809 nan 8.150 nan 0.000 0.468 18 H N 2.734 121.641 119.070 -0.271 0.000 2.632 18 H HA 0.332 4.888 4.556 0.000 0.000 0.258 18 H C -0.858 174.296 175.328 -0.290 0.000 1.278 18 H CA -0.225 55.682 56.048 -0.235 0.000 1.352 18 H CB 0.141 29.808 29.762 -0.159 0.000 1.418 18 H HN 0.542 nan 8.280 nan 0.000 0.513 19 I N 4.029 124.326 120.570 -0.455 0.000 2.471 19 I HA -0.017 4.153 4.170 0.000 0.000 0.294 19 I C 0.532 176.469 176.117 -0.299 0.000 1.123 19 I CA 0.456 61.503 61.300 -0.420 0.000 1.336 19 I CB 0.230 37.977 38.000 -0.423 0.000 1.430 19 I HN 0.370 nan 8.210 nan 0.000 0.533 20 E N 7.431 127.533 120.200 -0.163 0.000 2.127 20 E HA 0.091 4.441 4.350 0.000 0.000 0.262 20 E C 0.009 176.558 176.600 -0.084 0.000 1.144 20 E CA -0.495 55.842 56.400 -0.106 0.000 1.144 20 E CB 0.233 29.933 29.700 -0.000 0.000 1.297 20 E HN 0.521 nan 8.360 nan 0.000 0.469 21 R N 1.065 121.497 120.500 -0.113 0.000 2.343 21 R HA 0.186 4.527 4.340 0.000 0.000 0.326 21 R C -2.347 173.931 176.300 -0.036 0.000 1.055 21 R CA -1.460 54.599 56.100 -0.069 0.000 0.961 21 R CB -0.262 29.999 30.300 -0.066 0.000 0.978 21 R HN -0.147 nan 8.270 nan 0.000 0.443 22 P HA 0.010 nan 4.420 nan 0.000 0.252 22 P C 0.072 177.402 177.300 0.049 0.000 1.183 22 P CA 0.612 63.720 63.100 0.013 0.000 0.973 22 P CB 0.922 32.626 31.700 0.007 0.000 0.990 23 G N 1.846 110.710 108.800 0.106 0.000 4.213 23 G HA2 0.162 4.122 3.960 0.000 0.000 0.206 23 G HA3 0.162 4.122 3.960 0.000 0.000 0.206 23 G C -0.236 174.867 174.900 0.337 0.000 1.421 23 G CA 0.187 45.413 45.100 0.210 0.000 0.997 23 G HN 0.516 nan 8.290 nan 0.000 0.456 24 Y N -0.443 119.838 120.300 -0.032 0.000 2.169 24 Y HA 0.509 5.060 4.550 0.000 0.000 0.238 24 Y C 0.417 176.290 175.900 -0.045 0.000 1.715 24 Y CA -0.212 57.868 58.100 -0.033 0.000 1.031 24 Y CB -0.048 38.394 38.460 -0.030 0.000 4.136 24 Y HN 0.475 nan 8.280 nan 0.000 0.228 25 S N 4.464 120.029 115.700 -0.225 0.000 2.784 25 S HA 0.130 4.600 4.470 0.000 0.000 0.322 25 S C -2.283 172.040 174.600 -0.461 0.000 1.234 25 S CA -0.675 57.322 58.200 -0.338 0.000 1.064 25 S CB -0.289 62.722 63.200 -0.314 0.000 0.787 25 S HN 0.475 nan 8.310 nan 0.000 0.506 26 P HA 0.291 nan 4.420 nan 0.000 0.281 26 P C -0.487 176.558 177.300 -0.426 0.000 1.252 26 P CA -0.515 62.386 63.100 -0.333 0.000 0.778 26 P CB 0.630 32.195 31.700 -0.224 0.000 0.895 27 L N 3.248 124.186 121.223 -0.476 0.000 2.375 27 L HA 0.377 4.717 4.340 0.000 0.000 0.271 27 L C 0.733 177.293 176.870 -0.516 0.000 1.107 27 L CA -0.256 54.288 54.840 -0.493 0.000 0.806 27 L CB 0.884 42.605 42.059 -0.563 0.000 1.146 27 L HN 0.393 nan 8.230 nan 0.000 0.447 28 T N 1.436 115.746 114.554 -0.406 0.000 3.060 28 T HA 0.374 4.724 4.350 0.000 0.000 0.367 28 T C -0.432 174.161 174.700 -0.178 0.000 1.229 28 T CA -0.573 61.340 62.100 -0.312 0.000 1.104 28 T CB 0.809 69.544 68.868 -0.222 0.000 1.083 28 T HN 0.236 nan 8.240 nan 0.000 0.524 29 L N 2.317 123.466 121.223 -0.123 0.000 2.397 29 L HA 0.543 4.883 4.340 0.000 0.000 0.271 29 L C -0.097 176.833 176.870 0.100 0.000 1.148 29 L CA 0.344 55.245 54.840 0.102 0.000 0.825 29 L CB 0.877 43.097 42.059 0.269 0.000 1.117 29 L HN 0.814 nan 8.230 nan 0.000 0.456 30 Q N 6.411 126.315 119.800 0.174 0.000 2.371 30 Q HA 0.470 4.810 4.340 0.000 0.000 0.244 30 Q C -1.908 174.212 176.000 0.199 0.000 0.882 30 Q CA -0.524 55.367 55.803 0.146 0.000 0.866 30 Q CB 1.269 30.032 28.738 0.042 0.000 1.399 30 Q HN 0.834 nan 8.270 nan 0.000 0.432 31 M N 1.955 121.732 119.600 0.294 0.000 2.326 31 M HA 0.595 5.075 4.480 0.000 0.000 0.306 31 M C -1.373 175.055 176.300 0.213 0.000 1.054 31 M CA -0.771 54.680 55.300 0.251 0.000 0.922 31 M CB 2.101 34.896 32.600 0.324 0.000 1.632 31 M HN 0.604 nan 8.290 nan 0.000 0.436 32 Q N 1.566 121.448 119.800 0.136 0.000 2.416 32 Q HA 0.775 5.115 4.340 0.000 0.000 0.281 32 Q C -1.658 174.389 176.000 0.078 0.000 1.067 32 Q CA -1.169 54.699 55.803 0.108 0.000 0.809 32 Q CB 2.352 31.128 28.738 0.063 0.000 1.418 32 Q HN 0.623 nan 8.270 nan 0.000 0.411 33 V N 1.847 121.807 119.914 0.076 0.000 2.686 33 V HA 0.160 4.280 4.120 0.000 0.000 0.295 33 V C 0.915 177.023 176.094 0.024 0.000 1.055 33 V CA 0.151 62.476 62.300 0.041 0.000 1.050 33 V CB 1.165 33.014 31.823 0.044 0.000 0.984 33 V HN 0.822 nan 8.190 nan 0.000 0.482 34 V N 0.222 120.135 119.914 -0.002 0.000 3.502 34 V HA 0.541 4.661 4.120 0.000 0.000 0.288 34 V C 0.189 176.274 176.094 -0.014 0.000 1.461 34 V CA 0.353 62.650 62.300 -0.006 0.000 1.029 34 V CB 0.069 31.883 31.823 -0.014 0.000 0.843 34 V HN 0.889 nan 8.190 nan 0.000 0.438 35 E N -0.941 119.244 120.200 -0.024 0.000 2.416 35 E HA 0.608 4.958 4.350 0.000 0.000 0.280 35 E C -1.598 174.979 176.600 -0.040 0.000 1.055 35 E CA -0.359 56.023 56.400 -0.030 0.000 0.825 35 E CB 2.364 32.040 29.700 -0.040 0.000 1.312 35 E HN 0.144 nan 8.360 nan 0.000 0.452 36 T N 1.106 115.640 114.554 -0.034 0.000 3.395 36 T HA 0.334 4.684 4.350 0.000 0.000 0.330 36 T C -1.746 172.938 174.700 -0.026 0.000 1.076 36 T CA -0.475 61.603 62.100 -0.037 0.000 1.070 36 T CB 1.453 70.310 68.868 -0.018 0.000 1.119 36 T HN 0.202 nan 8.240 nan 0.000 0.462 37 S N 3.529 119.205 115.700 -0.039 0.000 2.596 37 S HA 0.689 5.159 4.470 0.000 0.000 0.318 37 S C -0.866 173.737 174.600 0.005 0.000 1.097 37 S CA -0.630 57.562 58.200 -0.013 0.000 1.080 37 S CB 0.372 63.558 63.200 -0.024 0.000 0.991 37 S HN 0.663 nan 8.310 nan 0.000 0.471 38 L N 4.977 126.224 121.223 0.039 0.000 2.324 38 L HA 0.625 4.965 4.340 0.000 0.000 0.274 38 L C -1.131 175.805 176.870 0.111 0.000 1.012 38 L CA -0.377 54.501 54.840 0.063 0.000 0.859 38 L CB 0.807 42.900 42.059 0.056 0.000 1.224 38 L HN 0.503 nan 8.230 nan 0.000 0.429 39 E N 6.533 126.788 120.200 0.091 0.000 2.175 39 E HA 0.496 4.846 4.350 0.000 0.000 0.278 39 E C -2.449 174.198 176.600 0.078 0.000 0.969 39 E CA -1.765 54.688 56.400 0.089 0.000 0.796 39 E CB 1.002 30.731 29.700 0.048 0.000 1.104 39 E HN 0.358 nan 8.360 nan 0.000 0.395 40 P HA 0.221 nan 4.420 nan 0.000 0.284 40 P C -0.649 176.632 177.300 -0.032 0.000 1.287 40 P CA -0.771 62.341 63.100 0.020 0.000 0.824 40 P CB 0.952 32.637 31.700 -0.025 0.000 1.180 41 T N 1.290 115.836 114.554 -0.013 0.000 3.281 41 T HA 0.344 4.694 4.350 0.000 0.000 0.359 41 T C 0.380 175.048 174.700 -0.054 0.000 1.459 41 T CA -0.347 61.744 62.100 -0.014 0.000 1.114 41 T CB -1.026 67.872 68.868 0.049 0.000 1.162 41 T HN 0.153 nan 8.240 nan 0.000 0.665 42 L N 3.111 124.250 121.223 -0.139 0.000 2.499 42 L HA 0.223 4.563 4.340 0.000 0.000 0.273 42 L C 1.098 177.973 176.870 0.008 0.000 1.195 42 L CA -0.181 54.560 54.840 -0.165 0.000 0.882 42 L CB 0.161 41.894 42.059 -0.543 0.000 1.133 42 L HN 0.475 nan 8.230 nan 0.000 0.483 43 N N 4.510 123.273 118.700 0.104 0.000 2.776 43 N HA 0.107 4.847 4.740 0.000 0.000 0.245 43 N C -0.749 174.864 175.510 0.171 0.000 1.121 43 N CA -0.745 52.381 53.050 0.126 0.000 0.852 43 N CB 0.949 39.492 38.487 0.092 0.000 1.142 43 N HN 0.447 nan 8.380 nan 0.000 0.514 44 L N 2.652 124.029 121.223 0.256 0.000 2.776 44 L HA -0.091 4.249 4.340 0.000 0.000 0.283 44 L C 1.295 178.118 176.870 -0.079 0.000 1.194 44 L CA 0.890 55.741 54.840 0.017 0.000 0.947 44 L CB 0.499 42.551 42.059 -0.010 0.000 1.255 44 L HN 0.537 nan 8.230 nan 0.000 0.481 45 E N 4.158 124.241 120.200 -0.196 0.000 2.099 45 E HA 0.122 4.472 4.350 0.000 0.000 0.191 45 E C -0.955 175.611 176.600 -0.057 0.000 0.962 45 E CA 1.386 57.729 56.400 -0.094 0.000 0.826 45 E CB 0.277 29.960 29.700 -0.029 0.000 0.788 45 E HN 0.701 nan 8.360 nan 0.000 0.461 46 Y N -1.568 118.626 120.300 -0.176 0.000 2.774 46 Y HA 0.394 4.945 4.550 0.000 0.000 0.346 46 Y C -1.283 174.507 175.900 -0.183 0.000 1.222 46 Y CA -2.031 55.999 58.100 -0.116 0.000 1.088 46 Y CB 0.478 38.976 38.460 0.063 0.000 1.354 46 Y HN -0.096 nan 8.280 nan 0.000 0.455 47 I N 0.557 121.270 120.570 0.239 0.000 2.785 47 I HA 0.885 5.055 4.170 0.000 0.000 0.302 47 I C -1.344 174.850 176.117 0.128 0.000 1.069 47 I CA -0.612 60.758 61.300 0.116 0.000 1.045 47 I CB 1.871 39.908 38.000 0.061 0.000 1.236 47 I HN 0.920 nan 8.210 nan 0.000 0.429 48 T N 4.308 118.845 114.554 -0.028 0.000 2.901 48 T HA 0.885 5.235 4.350 0.000 0.000 0.293 48 T C -0.799 173.660 174.700 -0.401 0.000 1.084 48 T CA -0.133 61.842 62.100 -0.208 0.000 1.008 48 T CB 0.991 69.630 68.868 -0.382 0.000 1.170 48 T HN 1.151 nan 8.240 nan 0.000 0.509 49 c N 0.752 119.018 118.600 -0.557 0.000 3.216 49 c HA 0.602 5.172 4.570 0.000 0.000 0.346 49 c C -0.571 173.155 174.090 -0.606 0.000 1.384 49 c CA -1.338 54.353 56.329 -1.063 0.000 1.208 49 c CB 0.260 42.410 42.510 -0.600 0.000 1.483 49 c HN 0.938 nan 8.230 nan 0.000 0.453 50 E N 0.977 120.858 120.200 -0.532 0.000 2.502 50 E HA 0.273 4.623 4.350 0.000 0.000 0.261 50 E C -0.596 175.910 176.600 -0.158 0.000 0.974 50 E CA 0.588 56.862 56.400 -0.211 0.000 0.936 50 E CB 0.247 29.874 29.700 -0.121 0.000 0.926 50 E HN 0.627 nan 8.360 nan 0.000 0.459 51 Y N 0.958 121.206 120.300 -0.087 0.000 2.480 51 Y HA 0.514 5.064 4.550 0.000 0.000 0.323 51 Y C -0.294 175.555 175.900 -0.085 0.000 1.267 51 Y CA -1.427 56.611 58.100 -0.104 0.000 1.336 51 Y CB 0.772 39.164 38.460 -0.112 0.000 1.361 51 Y HN 0.278 nan 8.280 nan 0.000 0.518 52 K N 1.137 121.715 120.400 0.297 0.000 2.507 52 K HA 0.405 4.725 4.320 0.000 0.000 0.252 52 K C -1.387 175.253 176.600 0.067 0.000 0.943 52 K CA -0.517 55.862 56.287 0.153 0.000 0.808 52 K CB 1.475 33.985 32.500 0.017 0.000 1.142 52 K HN 0.937 nan 8.250 nan 0.000 0.426 53 T N 2.272 116.864 114.554 0.063 0.000 2.910 53 T HA 0.324 4.674 4.350 0.000 0.000 0.293 53 T C -0.256 174.284 174.700 -0.267 0.000 1.015 53 T CA -0.643 61.364 62.100 -0.156 0.000 1.094 53 T CB 1.041 69.851 68.868 -0.097 0.000 0.968 53 T HN 0.406 nan 8.240 nan 0.000 0.521 54 V N 0.388 120.005 119.914 -0.495 0.000 2.577 54 V HA 0.772 4.892 4.120 0.000 0.000 0.303 54 V C -0.472 175.385 176.094 -0.395 0.000 1.042 54 V CA -1.057 60.926 62.300 -0.528 0.000 0.872 54 V CB 1.501 32.703 31.823 -1.035 0.000 0.998 54 V HN 0.696 nan 8.190 nan 0.000 0.423 55 V N 6.615 126.433 119.914 -0.160 0.000 2.409 55 V HA 0.681 4.801 4.120 0.000 0.000 0.290 55 V C -1.777 174.353 176.094 0.060 0.000 1.017 55 V CA -1.295 60.976 62.300 -0.048 0.000 0.841 55 V CB 1.586 33.391 31.823 -0.031 0.000 1.003 55 V HN 1.020 nan 8.190 nan 0.000 0.426 56 P HA 0.209 nan 4.420 nan 0.000 0.280 56 P C 0.036 177.413 177.300 0.128 0.000 1.278 56 P CA -0.186 63.000 63.100 0.143 0.000 0.787 56 P CB 0.513 32.309 31.700 0.160 0.000 1.163 57 S N 0.927 116.715 115.700 0.147 0.000 2.533 57 S HA 0.203 4.673 4.470 0.000 0.000 0.282 57 S C -2.052 172.675 174.600 0.213 0.000 1.304 57 S CA -0.442 57.854 58.200 0.160 0.000 1.063 57 S CB -0.741 62.552 63.200 0.156 0.000 0.881 57 S HN 0.325 nan 8.310 nan 0.000 0.493 58 P HA 0.106 nan 4.420 nan 0.000 0.271 58 P C -0.874 176.607 177.300 0.301 0.000 1.226 58 P CA -0.103 63.125 63.100 0.213 0.000 0.765 58 P CB 0.082 31.883 31.700 0.170 0.000 0.835 59 Y N 2.526 122.871 120.300 0.075 0.000 2.517 59 Y HA 0.062 4.612 4.550 -0.000 0.000 0.341 59 Y C 1.026 176.968 175.900 0.070 0.000 1.247 59 Y CA -1.111 57.028 58.100 0.065 0.000 1.774 59 Y CB -0.046 38.448 38.460 0.057 0.000 1.641 59 Y HN 0.173 nan 8.280 nan 0.000 0.457 60 V N 2.350 122.351 119.914 0.146 0.000 2.415 60 V HA 0.030 4.150 4.120 0.000 0.000 0.252 60 V C 0.423 176.564 176.094 0.078 0.000 1.043 60 V CA -0.612 61.750 62.300 0.104 0.000 1.149 60 V CB -0.530 31.331 31.823 0.064 0.000 1.143 60 V HN 0.405 nan 8.190 nan 0.000 0.478 61 K N 2.534 122.999 120.400 0.109 0.000 2.525 61 K HA 0.581 4.901 4.320 0.000 0.000 0.262 61 K C 0.459 177.096 176.600 0.061 0.000 1.049 61 K CA 0.091 56.427 56.287 0.081 0.000 0.961 61 K CB 1.012 33.572 32.500 0.100 0.000 1.258 61 K HN 0.793 nan 8.250 nan 0.000 0.501 62 c N -2.256 116.364 118.600 0.033 0.000 3.365 62 c HA 0.061 4.631 4.570 0.000 0.000 0.236 62 c C 1.360 175.417 174.090 -0.055 0.000 2.461 62 c CA -0.219 56.100 56.329 -0.017 0.000 1.209 62 c CB -0.131 42.379 42.510 0.001 0.000 1.432 62 c HN 0.781 nan 8.230 nan 0.000 0.658 63 c N 2.083 120.665 118.600 -0.030 0.000 2.974 63 c HA 0.589 5.159 4.570 0.000 0.000 0.282 63 c C 1.197 175.282 174.090 -0.007 0.000 1.292 63 c CA 0.445 56.755 56.329 -0.031 0.000 1.710 63 c CB -1.186 41.315 42.510 -0.015 0.000 2.036 63 c HN 0.766 nan 8.230 nan 0.000 0.629 64 G N -0.479 108.325 108.800 0.007 0.000 3.107 64 G HA2 0.626 4.586 3.960 0.000 0.000 0.232 64 G HA3 0.626 4.586 3.960 0.000 0.000 0.232 64 G C -0.664 174.254 174.900 0.030 0.000 1.339 64 G CA 0.297 45.408 45.100 0.018 0.000 1.033 64 G HN 0.396 nan 8.290 nan 0.000 0.567 65 A N 0.232 123.073 122.820 0.036 0.000 3.292 65 A HA 0.562 4.882 4.320 0.000 0.000 0.231 65 A C 0.479 178.093 177.584 0.049 0.000 0.952 65 A CA 0.317 52.378 52.037 0.040 0.000 1.044 65 A CB -0.437 18.578 19.000 0.024 0.000 1.236 65 A HN 1.660 nan 8.150 nan 0.000 0.525 66 S N 0.642 116.389 115.700 0.080 0.000 2.596 66 S HA 0.217 4.687 4.470 0.000 0.000 0.298 66 S C -0.125 174.518 174.600 0.070 0.000 1.255 66 S CA 0.205 58.470 58.200 0.109 0.000 1.083 66 S CB 0.649 63.985 63.200 0.225 0.000 0.837 66 S HN 0.450 nan 8.310 nan 0.000 0.499 67 E N 1.532 121.757 120.200 0.042 0.000 2.214 67 E HA 0.455 4.805 4.350 0.000 0.000 0.274 67 E C -0.015 176.582 176.600 -0.005 0.000 0.977 67 E CA -1.055 55.349 56.400 0.006 0.000 0.827 67 E CB 1.604 31.303 29.700 -0.000 0.000 1.130 67 E HN 0.891 nan 8.360 nan 0.000 0.394 68 c N 0.972 119.552 118.600 -0.033 0.000 2.366 68 c HA 0.791 5.361 4.570 0.000 0.000 0.345 68 c C 1.396 175.487 174.090 0.003 0.000 1.209 68 c CA -0.629 55.682 56.329 -0.029 0.000 2.050 68 c CB 0.426 42.897 42.510 -0.065 0.000 2.359 68 c HN 0.747 nan 8.230 nan 0.000 0.527 69 S N 2.384 118.103 115.700 0.031 0.000 3.164 69 S HA 0.718 5.188 4.470 0.000 0.000 0.198 69 S C 0.021 174.674 174.600 0.089 0.000 1.108 69 S CA 0.248 58.467 58.200 0.032 0.000 1.501 69 S CB -0.381 62.817 63.200 -0.003 0.000 0.788 69 S HN 1.154 nan 8.310 nan 0.000 0.552 70 T N 0.005 114.583 114.554 0.040 0.000 3.176 70 T HA 0.484 4.834 4.350 0.000 0.000 0.337 70 T C -0.927 173.661 174.700 -0.187 0.000 0.957 70 T CA -0.821 61.310 62.100 0.053 0.000 1.092 70 T CB 0.848 69.736 68.868 0.033 0.000 1.018 70 T HN 0.444 nan 8.240 nan 0.000 0.473 71 K N 1.238 121.242 120.400 -0.660 0.000 2.149 71 K HA 0.277 4.597 4.320 0.000 0.000 0.245 71 K C 0.787 177.054 176.600 -0.555 0.000 1.024 71 K CA -0.731 55.054 56.287 -0.837 0.000 0.899 71 K CB 0.647 32.266 32.500 -1.468 0.000 1.038 71 K HN 0.383 nan 8.250 nan 0.000 0.496 72 E N 1.129 121.096 120.200 -0.390 0.000 2.465 72 E HA 0.020 4.370 4.350 0.000 0.000 0.191 72 E C -0.395 176.089 176.600 -0.193 0.000 1.053 72 E CA 0.198 56.464 56.400 -0.223 0.000 0.869 72 E CB 0.274 29.880 29.700 -0.156 0.000 0.977 72 E HN 0.272 nan 8.360 nan 0.000 0.483 73 K N 1.069 121.294 120.400 -0.292 0.000 2.234 73 K HA 0.088 4.408 4.320 0.000 0.000 0.251 73 K C -2.417 174.181 176.600 -0.003 0.000 1.011 73 K CA -1.589 54.574 56.287 -0.205 0.000 0.889 73 K CB -0.512 31.742 32.500 -0.409 0.000 1.011 73 K HN -0.149 nan 8.250 nan 0.000 0.505 74 P HA 0.011 nan 4.420 nan 0.000 0.265 74 P C -1.143 176.198 177.300 0.068 0.000 1.222 74 P CA 0.417 63.561 63.100 0.073 0.000 0.767 74 P CB 0.160 31.900 31.700 0.067 0.000 0.801 75 D N 2.119 122.536 120.400 0.028 0.000 2.704 75 D HA -0.300 4.340 4.640 0.000 0.000 0.232 75 D C -0.660 175.678 176.300 0.063 0.000 1.183 75 D CA 0.279 54.279 54.000 -0.001 0.000 0.647 75 D CB -1.710 39.019 40.800 -0.119 0.000 1.013 75 D HN 0.262 nan 8.370 nan 0.000 0.415 76 Y N 0.716 120.996 120.300 -0.035 0.000 2.805 76 Y HA 0.132 4.682 4.550 -0.000 0.000 0.337 76 Y C 0.636 176.508 175.900 -0.047 0.000 1.252 76 Y CA 0.647 58.729 58.100 -0.030 0.000 1.515 76 Y CB 0.590 39.020 38.460 -0.051 0.000 1.305 76 Y HN 0.197 nan 8.280 nan 0.000 0.600 77 Q N 5.033 124.487 119.800 -0.577 0.000 2.285 77 Q HA 0.440 4.780 4.340 0.000 0.000 0.269 77 Q C -1.368 174.176 176.000 -0.760 0.000 1.030 77 Q CA -0.581 54.922 55.803 -0.500 0.000 0.788 77 Q CB 1.669 30.240 28.738 -0.277 0.000 1.266 77 Q HN 0.821 nan 8.270 nan 0.000 0.438 78 c N 1.368 119.640 118.600 -0.546 0.000 2.642 78 c HA 0.879 5.449 4.570 0.000 0.000 0.344 78 c C -1.196 172.734 174.090 -0.268 0.000 1.110 78 c CA -0.612 55.463 56.329 -0.425 0.000 1.298 78 c CB 1.444 43.718 42.510 -0.392 0.000 1.827 78 c HN 0.788 nan 8.230 nan 0.000 0.467 79 K N 2.837 123.072 120.400 -0.274 0.000 2.501 79 K HA 0.770 5.090 4.320 0.000 0.000 0.252 79 K C -1.601 174.682 176.600 -0.528 0.000 0.934 79 K CA -0.462 55.586 56.287 -0.398 0.000 0.797 79 K CB 2.155 34.373 32.500 -0.470 0.000 1.270 79 K HN 1.064 nan 8.250 nan 0.000 0.431 80 V N 5.515 125.105 119.914 -0.538 0.000 2.495 80 V HA 0.635 4.755 4.120 0.000 0.000 0.298 80 V C -1.511 174.299 176.094 -0.474 0.000 1.031 80 V CA -0.262 61.804 62.300 -0.390 0.000 0.871 80 V CB 0.709 32.435 31.823 -0.162 0.000 0.988 80 V HN 0.741 nan 8.190 nan 0.000 0.432 81 Y N 2.699 123.019 120.300 0.035 0.000 2.654 81 Y HA 0.703 5.253 4.550 0.000 0.000 0.327 81 Y C 0.860 176.789 175.900 0.049 0.000 1.122 81 Y CA -0.653 57.469 58.100 0.037 0.000 1.227 81 Y CB 1.937 40.424 38.460 0.044 0.000 1.370 81 Y HN 0.577 nan 8.280 nan 0.000 0.528 82 T N -1.383 113.306 114.554 0.225 0.000 3.504 82 T HA 0.654 5.004 4.350 0.000 0.000 0.286 82 T C 0.019 174.794 174.700 0.124 0.000 1.530 82 T CA -0.270 61.916 62.100 0.144 0.000 1.652 82 T CB -0.035 68.880 68.868 0.077 0.000 0.895 82 T HN 0.960 nan 8.240 nan 0.000 0.674 83 G N 0.445 109.353 108.800 0.180 0.000 3.418 83 G HA2 0.504 4.464 3.960 0.000 0.000 0.179 83 G HA3 0.504 4.464 3.960 0.000 0.000 0.179 83 G C -0.272 174.826 174.900 0.331 0.000 1.212 83 G CA -0.178 45.032 45.100 0.183 0.000 0.935 83 G HN 0.872 nan 8.290 nan 0.000 0.716 84 V N 0.283 120.345 119.914 0.246 0.000 6.029 84 V HA -0.205 3.915 4.120 0.000 0.000 0.242 84 V C -0.155 176.142 176.094 0.339 0.000 0.637 84 V CA 0.780 63.212 62.300 0.221 0.000 0.603 84 V CB -1.583 30.347 31.823 0.179 0.000 0.423 84 V HN 0.679 nan 8.190 nan 0.000 0.520 85 Y N 1.051 121.416 120.300 0.108 0.000 2.708 85 Y HA 0.303 4.852 4.550 -0.000 0.000 0.287 85 Y C -0.198 175.673 175.900 -0.048 0.000 1.145 85 Y CA -1.551 56.624 58.100 0.125 0.000 1.249 85 Y CB 0.207 38.776 38.460 0.182 0.000 1.152 85 Y HN 0.487 nan 8.280 nan 0.000 0.532 86 P HA -0.169 nan 4.420 nan 0.000 0.215 86 P C 0.452 177.635 177.300 -0.195 0.000 1.157 86 P CA 1.728 64.777 63.100 -0.084 0.000 0.868 86 P CB 0.380 32.031 31.700 -0.082 0.000 0.788 87 F N -4.557 114.973 119.950 -0.700 0.000 1.913 87 F HA -0.027 4.500 4.527 -0.000 0.000 0.243 87 F C 0.224 175.250 175.800 -1.290 0.000 1.298 87 F CA 0.375 57.660 58.000 -1.192 0.000 1.125 87 F CB -0.938 37.658 39.000 -0.674 0.000 2.166 87 F HN -0.297 nan 8.300 nan 0.000 0.099 88 M N 0.368 119.194 119.600 -1.292 0.000 2.813 88 M HA -0.326 4.154 4.480 0.000 0.000 0.158 88 M C 0.067 175.780 176.300 -0.979 0.000 0.678 88 M CA 1.633 56.355 55.300 -0.963 0.000 0.585 88 M CB -1.167 31.162 32.600 -0.451 0.000 2.137 88 M HN 0.538 nan 8.290 nan 0.000 0.323 89 W N -0.015 120.524 121.300 -1.267 0.000 1.592 89 W HA 0.467 5.127 4.660 0.000 0.000 0.624 89 W C 1.735 177.900 176.519 -0.590 0.000 1.311 89 W CA 1.350 58.259 57.345 -0.726 0.000 1.187 89 W CB -1.173 28.020 29.460 -0.446 0.000 3.278 89 W HN 0.307 nan 8.180 nan 0.000 0.762 90 G N -2.588 106.230 108.800 0.030 0.000 3.465 90 G HA2 0.179 4.139 3.960 0.000 0.000 0.219 90 G HA3 0.179 4.139 3.960 0.000 0.000 0.219 90 G C 0.990 176.036 174.900 0.243 0.000 0.984 90 G CA 0.588 45.747 45.100 0.100 0.000 0.864 90 G HN 1.271 nan 8.290 nan 0.000 0.485 91 G N 0.609 109.576 108.800 0.279 0.000 2.454 91 G HA2 0.039 3.999 3.960 0.000 0.000 0.225 91 G HA3 0.039 3.999 3.960 0.000 0.000 0.225 91 G C 1.749 176.992 174.900 0.573 0.000 1.138 91 G CA 1.619 46.995 45.100 0.460 0.000 0.667 91 G HN 1.886 nan 8.290 nan 0.000 0.512 92 A N -0.762 122.321 122.820 0.438 0.000 2.172 92 A HA 0.390 4.710 4.320 0.000 0.000 0.216 92 A C 1.883 179.675 177.584 0.347 0.000 1.154 92 A CA 2.250 54.497 52.037 0.349 0.000 0.701 92 A CB -0.378 18.836 19.000 0.357 0.000 0.789 92 A HN 0.808 nan 8.150 nan 0.000 0.465 93 Y N -2.235 118.117 120.300 0.087 0.000 2.594 93 Y HA 0.176 4.726 4.550 0.000 0.000 0.283 93 Y C 1.037 176.965 175.900 0.046 0.000 1.140 93 Y CA -0.934 57.194 58.100 0.047 0.000 1.261 93 Y CB -0.016 38.463 38.460 0.032 0.000 1.358 93 Y HN 0.208 nan 8.280 nan 0.000 0.513 94 c N 0.641 119.389 118.600 0.247 0.000 3.414 94 c HA 0.336 4.906 4.570 0.000 0.000 0.208 94 c C -0.027 174.111 174.090 0.080 0.000 1.422 94 c CA -1.021 55.366 56.329 0.097 0.000 1.437 94 c CB -2.000 40.487 42.510 -0.038 0.000 1.850 94 c HN 0.220 nan 8.230 nan 0.000 0.481 95 F N 2.583 122.520 119.950 -0.021 0.000 2.705 95 F HA 0.215 4.742 4.527 -0.000 0.000 0.355 95 F C 1.303 177.069 175.800 -0.057 0.000 1.172 95 F CA -0.396 57.589 58.000 -0.026 0.000 1.332 95 F CB -0.477 38.526 39.000 0.005 0.000 1.621 95 F HN 0.564 nan 8.300 nan 0.000 0.605 96 c N -0.243 118.323 118.600 -0.056 0.000 2.422 96 c HA 0.295 4.865 4.570 0.000 0.000 0.364 96 c C 1.561 175.582 174.090 -0.115 0.000 1.251 96 c CA -0.830 55.456 56.329 -0.071 0.000 2.441 96 c CB 0.992 43.436 42.510 -0.110 0.000 2.393 96 c HN 0.491 nan 8.230 nan 0.000 0.606 97 D N -0.038 120.325 120.400 -0.062 0.000 2.277 97 D HA 0.035 4.675 4.640 0.000 0.000 0.209 97 D C 1.070 177.337 176.300 -0.054 0.000 0.970 97 D CA 0.843 54.812 54.000 -0.052 0.000 0.874 97 D CB 0.012 40.804 40.800 -0.014 0.000 0.982 97 D HN 0.568 nan 8.370 nan 0.000 0.504 98 S N 0.047 115.715 115.700 -0.053 0.000 2.652 98 S HA 0.160 4.630 4.470 0.000 0.000 0.270 98 S C 0.315 174.882 174.600 -0.055 0.000 1.243 98 S CA -0.608 57.570 58.200 -0.037 0.000 0.999 98 S CB 1.229 64.417 63.200 -0.021 0.000 0.973 98 S HN -0.085 nan 8.310 nan 0.000 0.544 99 E N 1.222 121.427 120.200 0.009 0.000 2.405 99 E HA 0.159 4.509 4.350 0.000 0.000 0.253 99 E C -0.093 176.563 176.600 0.093 0.000 1.257 99 E CA -0.616 55.852 56.400 0.113 0.000 0.960 99 E CB 0.235 29.988 29.700 0.088 0.000 1.077 99 E HN 0.550 nan 8.360 nan 0.000 0.512 100 N N 0.141 118.999 118.700 0.263 0.000 2.371 100 N HA 0.149 4.889 4.740 0.000 0.000 0.243 100 N C -0.766 174.841 175.510 0.161 0.000 1.287 100 N CA 0.563 53.727 53.050 0.190 0.000 0.911 100 N CB 0.868 39.568 38.487 0.355 0.000 1.142 100 N HN 0.262 nan 8.380 nan 0.000 0.451 101 T N 0.948 115.585 114.554 0.138 0.000 2.900 101 T HA 0.365 4.715 4.350 0.000 0.000 0.303 101 T C -1.079 173.717 174.700 0.159 0.000 1.142 101 T CA -0.668 61.512 62.100 0.134 0.000 1.007 101 T CB 2.354 71.277 68.868 0.092 0.000 1.156 101 T HN 0.246 nan 8.240 nan 0.000 0.490 102 Q N 1.945 121.853 119.800 0.180 0.000 2.313 102 Q HA 0.403 4.743 4.340 0.000 0.000 0.260 102 Q C -2.164 173.949 176.000 0.188 0.000 0.972 102 Q CA -0.722 55.205 55.803 0.207 0.000 0.886 102 Q CB 2.388 31.267 28.738 0.235 0.000 1.373 102 Q HN 0.598 nan 8.270 nan 0.000 0.416 103 L N 3.750 125.071 121.223 0.163 0.000 2.301 103 L HA 0.484 4.824 4.340 0.000 0.000 0.278 103 L C -0.890 176.004 176.870 0.040 0.000 1.022 103 L CA 0.018 54.888 54.840 0.051 0.000 0.854 103 L CB 1.061 43.115 42.059 -0.008 0.000 1.226 103 L HN 0.545 nan 8.230 nan 0.000 0.429 104 S N 3.283 119.021 115.700 0.063 0.000 2.578 104 S HA 0.911 5.381 4.470 0.000 0.000 0.283 104 S C -0.567 174.005 174.600 -0.046 0.000 1.195 104 S CA -0.635 57.609 58.200 0.073 0.000 1.050 104 S CB 1.548 64.868 63.200 0.200 0.000 1.012 104 S HN 0.721 nan 8.310 nan 0.000 0.511 105 E N 0.134 120.296 120.200 -0.064 0.000 2.412 105 E HA 0.798 5.148 4.350 0.000 0.000 0.279 105 E C -1.191 175.344 176.600 -0.107 0.000 0.984 105 E CA -1.550 54.747 56.400 -0.172 0.000 0.788 105 E CB 1.541 31.101 29.700 -0.234 0.000 1.277 105 E HN 0.927 nan 8.360 nan 0.000 0.455 106 A N 0.626 123.344 122.820 -0.169 0.000 2.599 106 A HA 0.796 5.116 4.320 0.000 0.000 0.290 106 A C -1.878 175.725 177.584 0.031 0.000 1.101 106 A CA -0.631 51.350 52.037 -0.094 0.000 0.674 106 A CB 1.008 19.816 19.000 -0.320 0.000 1.277 106 A HN 0.973 nan 8.150 nan 0.000 0.419 107 Y N -2.443 117.785 120.300 -0.120 0.000 2.840 107 Y HA 0.822 5.372 4.550 0.000 0.000 0.324 107 Y C -1.265 174.556 175.900 -0.131 0.000 1.378 107 Y CA -1.389 56.670 58.100 -0.068 0.000 1.077 107 Y CB 0.760 39.258 38.460 0.063 0.000 1.361 107 Y HN 0.677 nan 8.280 nan 0.000 0.459 108 V N 1.072 120.926 119.914 -0.099 0.000 2.914 108 V HA 0.600 4.720 4.120 0.000 0.000 0.314 108 V C -1.387 174.669 176.094 -0.063 0.000 1.084 108 V CA -0.569 61.586 62.300 -0.242 0.000 0.963 108 V CB 1.823 33.478 31.823 -0.280 0.000 1.025 108 V HN 0.860 nan 8.190 nan 0.000 0.432 109 D N 1.367 121.707 120.400 -0.100 0.000 2.736 109 D HA 0.285 4.925 4.640 0.000 0.000 0.223 109 D C -0.646 175.643 176.300 -0.019 0.000 1.231 109 D CA -0.705 53.289 54.000 -0.011 0.000 0.818 109 D CB 2.335 43.156 40.800 0.035 0.000 1.587 109 D HN 0.671 nan 8.370 nan 0.000 0.463 110 R N 1.563 122.051 120.500 -0.020 0.000 2.522 110 R HA 0.252 4.592 4.340 0.000 0.000 0.284 110 R C 0.490 176.766 176.300 -0.041 0.000 1.032 110 R CA -0.368 55.711 56.100 -0.035 0.000 1.049 110 R CB 0.307 30.563 30.300 -0.073 0.000 0.956 110 R HN 0.226 nan 8.270 nan 0.000 0.422 111 S N 1.072 116.747 115.700 -0.042 0.000 2.550 111 S HA -0.098 4.372 4.470 0.000 0.000 0.285 111 S C 0.610 175.174 174.600 -0.061 0.000 1.326 111 S CA -0.228 57.943 58.200 -0.049 0.000 1.037 111 S CB 0.272 63.431 63.200 -0.068 0.000 0.838 111 S HN 0.725 nan 8.310 nan 0.000 0.519 112 D N 2.210 122.582 120.400 -0.046 0.000 2.392 112 D HA -0.059 4.581 4.640 0.000 0.000 0.228 112 D C 1.419 177.683 176.300 -0.059 0.000 1.003 112 D CA 0.881 54.851 54.000 -0.050 0.000 0.917 112 D CB -0.201 40.581 40.800 -0.030 0.000 0.890 112 D HN 0.482 nan 8.370 nan 0.000 0.532 113 V N -3.042 116.839 119.914 -0.055 0.000 3.578 113 V HA 0.061 4.182 4.120 0.000 0.000 0.290 113 V C 2.204 178.269 176.094 -0.048 0.000 1.376 113 V CA -0.246 62.033 62.300 -0.034 0.000 1.083 113 V CB -0.474 31.352 31.823 0.004 0.000 0.911 113 V HN 0.078 nan 8.190 nan 0.000 0.433 114 c N 0.837 119.377 118.600 -0.100 0.000 2.398 114 c HA -0.162 4.408 4.570 0.000 0.000 0.276 114 c C 2.826 176.852 174.090 -0.107 0.000 1.222 114 c CA 2.004 58.257 56.329 -0.126 0.000 1.746 114 c CB -1.104 41.288 42.510 -0.195 0.000 2.039 114 c HN 0.806 nan 8.230 nan 0.000 0.470 115 R N 0.748 121.129 120.500 -0.197 0.000 2.159 115 R HA -0.193 4.147 4.340 0.000 0.000 0.249 115 R C 1.126 177.384 176.300 -0.070 0.000 1.136 115 R CA 2.027 57.965 56.100 -0.271 0.000 0.951 115 R CB -0.751 29.264 30.300 -0.475 0.000 0.876 115 R HN 0.770 nan 8.270 nan 0.000 0.440 116 H N -2.044 117.076 119.070 0.083 0.000 2.524 116 H HA 0.294 4.850 4.556 0.000 0.000 0.297 116 H C -0.892 174.505 175.328 0.116 0.000 1.115 116 H CA 0.014 56.124 56.048 0.104 0.000 1.027 116 H CB 0.363 30.157 29.762 0.055 0.000 1.591 116 H HN 0.228 nan 8.280 nan 0.000 0.543 117 D N 1.359 121.930 120.400 0.286 0.000 2.732 117 D HA -0.031 4.609 4.640 0.000 0.000 0.203 117 D C -1.277 175.171 176.300 0.246 0.000 1.342 117 D CA -0.513 53.627 54.000 0.234 0.000 1.190 117 D CB 0.172 41.100 40.800 0.213 0.000 1.406 117 D HN 0.478 nan 8.370 nan 0.000 0.597 118 H N 0.116 119.274 119.070 0.147 0.000 3.037 118 H HA 0.854 5.410 4.556 0.000 0.000 0.355 118 H C -1.486 174.037 175.328 0.325 0.000 1.263 118 H CA -1.011 55.066 56.048 0.048 0.000 1.129 118 H CB 0.907 30.615 29.762 -0.091 0.000 1.861 118 H HN 0.158 nan 8.280 nan 0.000 0.546 119 A N 1.178 124.179 122.820 0.302 0.000 2.281 119 A HA 0.677 4.997 4.320 0.000 0.000 0.329 119 A C -0.562 177.067 177.584 0.076 0.000 1.122 119 A CA -0.618 51.595 52.037 0.293 0.000 0.850 119 A CB 1.141 20.278 19.000 0.229 0.000 1.207 119 A HN 0.648 nan 8.150 nan 0.000 0.495 120 S N -0.532 115.164 115.700 -0.007 0.000 2.526 120 S HA 0.687 5.157 4.470 0.000 0.000 0.293 120 S C -0.511 173.825 174.600 -0.440 0.000 1.092 120 S CA -0.098 57.940 58.200 -0.269 0.000 0.980 120 S CB 1.783 64.753 63.200 -0.383 0.000 1.048 120 S HN 1.401 nan 8.310 nan 0.000 0.483 121 A N 2.860 125.204 122.820 -0.793 0.000 2.328 121 A HA 0.702 5.022 4.320 0.000 0.000 0.318 121 A C -1.207 175.839 177.584 -0.898 0.000 1.347 121 A CA -0.458 50.919 52.037 -1.101 0.000 0.842 121 A CB -0.104 17.644 19.000 -2.088 0.000 1.148 121 A HN 0.720 nan 8.150 nan 0.000 0.499 122 Y N 0.692 120.803 120.300 -0.316 0.000 2.488 122 Y HA 0.541 5.091 4.550 0.000 0.000 0.325 122 Y C 0.660 176.565 175.900 0.009 0.000 1.204 122 Y CA -0.580 57.434 58.100 -0.143 0.000 1.229 122 Y CB 1.532 39.921 38.460 -0.119 0.000 1.274 122 Y HN 0.527 nan 8.280 nan 0.000 0.493 123 K N 1.473 121.978 120.400 0.175 0.000 2.449 123 K HA 0.734 5.054 4.320 0.000 0.000 0.257 123 K C -1.357 175.167 176.600 -0.127 0.000 0.989 123 K CA -0.391 55.933 56.287 0.062 0.000 0.916 123 K CB 0.626 33.182 32.500 0.093 0.000 1.136 123 K HN 0.785 nan 8.250 nan 0.000 0.439 124 A N 3.700 126.370 122.820 -0.251 0.000 2.340 124 A HA 0.602 4.922 4.320 0.000 0.000 0.331 124 A C -1.193 176.078 177.584 -0.522 0.000 1.140 124 A CA -0.627 51.221 52.037 -0.315 0.000 0.801 124 A CB 0.712 19.572 19.000 -0.233 0.000 1.234 124 A HN 0.728 nan 8.150 nan 0.000 0.469 125 H N 0.549 119.627 119.070 0.013 0.000 2.865 125 H HA 0.278 4.834 4.556 0.000 0.000 0.362 125 H C -0.584 174.759 175.328 0.025 0.000 1.114 125 H CA -0.443 55.618 56.048 0.021 0.000 1.208 125 H CB 1.490 31.262 29.762 0.018 0.000 1.727 125 H HN 0.648 nan 8.280 nan 0.000 0.534 126 T N 2.195 116.841 114.554 0.153 0.000 2.800 126 T HA 0.082 4.432 4.350 0.000 0.000 0.283 126 T C 1.290 176.047 174.700 0.095 0.000 0.999 126 T CA 0.605 62.768 62.100 0.105 0.000 1.176 126 T CB 0.409 69.320 68.868 0.071 0.000 0.973 126 T HN 0.726 nan 8.240 nan 0.000 0.519 127 A N 3.315 126.184 122.820 0.082 0.000 1.942 127 A HA 0.525 4.845 4.320 0.000 0.000 0.209 127 A C 1.177 178.807 177.584 0.075 0.000 1.214 127 A CA 0.165 52.245 52.037 0.071 0.000 0.686 127 A CB 0.446 19.480 19.000 0.057 0.000 0.871 127 A HN 0.690 nan 8.150 nan 0.000 0.460 128 S N -1.935 113.816 115.700 0.085 0.000 2.586 128 S HA 0.496 4.966 4.470 0.000 0.000 0.277 128 S C -2.410 172.246 174.600 0.094 0.000 1.131 128 S CA -0.468 57.797 58.200 0.109 0.000 0.848 128 S CB 1.185 64.475 63.200 0.150 0.000 1.091 128 S HN 1.001 nan 8.310 nan 0.000 0.453 129 L N 4.589 125.868 121.223 0.093 0.000 2.406 129 L HA 0.829 5.169 4.340 0.000 0.000 0.272 129 L C -1.095 175.749 176.870 -0.043 0.000 0.980 129 L CA -0.125 54.735 54.840 0.033 0.000 0.831 129 L CB 1.276 43.361 42.059 0.042 0.000 1.253 129 L HN 0.767 nan 8.230 nan 0.000 0.406 130 K N 4.247 124.539 120.400 -0.181 0.000 2.443 130 K HA 1.037 5.357 4.320 0.000 0.000 0.251 130 K C -1.500 174.916 176.600 -0.306 0.000 0.972 130 K CA -0.802 55.197 56.287 -0.479 0.000 0.833 130 K CB 2.265 34.190 32.500 -0.958 0.000 1.317 130 K HN 0.665 nan 8.250 nan 0.000 0.441 131 A N 1.546 124.175 122.820 -0.319 0.000 2.498 131 A HA 0.556 4.876 4.320 0.000 0.000 0.298 131 A C -1.410 176.050 177.584 -0.207 0.000 1.075 131 A CA -1.019 50.903 52.037 -0.191 0.000 0.714 131 A CB 1.516 20.451 19.000 -0.109 0.000 1.299 131 A HN 0.629 nan 8.150 nan 0.000 0.407 132 K N 1.231 121.543 120.400 -0.147 0.000 2.265 132 K HA 0.551 4.871 4.320 0.000 0.000 0.267 132 K C -1.345 175.188 176.600 -0.112 0.000 0.994 132 K CA -0.436 55.763 56.287 -0.146 0.000 0.860 132 K CB 1.857 34.291 32.500 -0.111 0.000 1.099 132 K HN 0.404 nan 8.250 nan 0.000 0.448 133 V N 3.811 123.634 119.914 -0.150 0.000 2.384 133 V HA 0.333 4.453 4.120 0.000 0.000 0.287 133 V C 0.042 176.081 176.094 -0.092 0.000 1.020 133 V CA -0.914 61.334 62.300 -0.088 0.000 0.850 133 V CB 1.472 33.255 31.823 -0.066 0.000 0.987 133 V HN 0.660 nan 8.190 nan 0.000 0.436 134 R N 4.196 124.681 120.500 -0.027 0.000 2.198 134 R HA 0.609 4.949 4.340 0.000 0.000 0.339 134 R C -1.185 175.129 176.300 0.024 0.000 1.020 134 R CA -0.252 55.834 56.100 -0.023 0.000 0.864 134 R CB 1.513 31.805 30.300 -0.013 0.000 1.105 134 R HN 0.561 nan 8.270 nan 0.000 0.463 135 V N 6.925 126.845 119.914 0.009 0.000 2.394 135 V HA 0.387 4.507 4.120 0.000 0.000 0.282 135 V C -0.342 175.780 176.094 0.048 0.000 1.031 135 V CA -0.587 61.749 62.300 0.061 0.000 0.881 135 V CB 1.407 33.248 31.823 0.031 0.000 0.982 135 V HN 0.896 nan 8.190 nan 0.000 0.451 136 M N 8.146 127.804 119.600 0.096 0.000 2.268 136 M HA 0.328 4.808 4.480 0.000 0.000 0.340 136 M C -1.359 175.029 176.300 0.147 0.000 1.099 136 M CA -0.379 54.973 55.300 0.086 0.000 1.053 136 M CB 0.968 33.597 32.600 0.048 0.000 1.284 136 M HN 0.746 nan 8.290 nan 0.000 0.410 137 Y N 2.643 122.940 120.300 -0.004 0.000 2.452 137 Y HA 0.478 5.028 4.550 0.000 0.000 0.348 137 Y C 1.095 176.989 175.900 -0.010 0.000 0.985 137 Y CA 1.132 59.242 58.100 0.016 0.000 1.214 137 Y CB 0.342 38.817 38.460 0.024 0.000 1.136 137 Y HN 0.911 nan 8.280 nan 0.000 0.523 138 G N 4.954 113.599 108.800 -0.257 0.000 2.672 138 G HA2 -0.449 3.511 3.960 0.000 0.000 0.332 138 G HA3 -0.449 3.511 3.960 0.000 0.000 0.332 138 G C 0.683 175.516 174.900 -0.112 0.000 1.213 138 G CA 0.894 45.836 45.100 -0.262 0.000 0.980 138 G HN 0.963 nan 8.290 nan 0.000 0.548 139 N N 0.732 119.386 118.700 -0.077 0.000 2.380 139 N HA 0.362 5.102 4.740 0.000 0.000 0.255 139 N C -0.334 175.180 175.510 0.007 0.000 1.158 139 N CA 0.544 53.576 53.050 -0.030 0.000 0.878 139 N CB 0.907 39.377 38.487 -0.027 0.000 1.138 139 N HN 0.618 nan 8.380 nan 0.000 0.509 140 V N 0.804 120.738 119.914 0.033 0.000 2.760 140 V HA 0.392 4.512 4.120 0.000 0.000 0.309 140 V C -1.019 175.103 176.094 0.047 0.000 1.077 140 V CA -0.888 61.443 62.300 0.051 0.000 0.910 140 V CB 1.980 33.857 31.823 0.091 0.000 1.008 140 V HN 0.141 nan 8.190 nan 0.000 0.424 141 N N 3.141 121.853 118.700 0.020 0.000 2.399 141 N HA 0.624 5.364 4.740 0.000 0.000 0.280 141 N C -0.994 174.507 175.510 -0.016 0.000 1.008 141 N CA -0.510 52.543 53.050 0.006 0.000 0.894 141 N CB 2.056 40.545 38.487 0.002 0.000 1.273 141 N HN 0.827 nan 8.380 nan 0.000 0.486 142 Q N 0.815 120.592 119.800 -0.039 0.000 2.379 142 Q HA 0.569 4.909 4.340 0.000 0.000 0.278 142 Q C -1.409 174.534 176.000 -0.094 0.000 1.068 142 Q CA -0.615 55.148 55.803 -0.066 0.000 0.816 142 Q CB 1.578 30.264 28.738 -0.087 0.000 1.387 142 Q HN 0.435 nan 8.270 nan 0.000 0.413 143 T N 2.309 116.802 114.554 -0.103 0.000 2.771 143 T HA 0.534 4.884 4.350 0.000 0.000 0.281 143 T C -0.854 173.726 174.700 -0.201 0.000 0.982 143 T CA -0.389 61.630 62.100 -0.135 0.000 0.978 143 T CB 1.084 69.893 68.868 -0.098 0.000 0.930 143 T HN 0.373 nan 8.240 nan 0.000 0.447 144 V N 3.096 122.819 119.914 -0.318 0.000 2.667 144 V HA 0.464 4.584 4.120 0.000 0.000 0.308 144 V C -0.381 175.430 176.094 -0.472 0.000 1.048 144 V CA -1.062 60.956 62.300 -0.471 0.000 0.928 144 V CB 2.116 33.458 31.823 -0.802 0.000 1.004 144 V HN 0.761 nan 8.190 nan 0.000 0.444 145 D N 1.901 122.008 120.400 -0.487 0.000 2.177 145 D HA 0.597 5.237 4.640 0.000 0.000 0.247 145 D C -0.651 175.417 176.300 -0.386 0.000 1.063 145 D CA -0.001 53.779 54.000 -0.366 0.000 0.867 145 D CB 2.047 42.753 40.800 -0.157 0.000 1.168 145 D HN 0.247 nan 8.370 nan 0.000 0.445 146 V N 2.691 122.414 119.914 -0.318 0.000 2.656 146 V HA 0.418 4.539 4.120 0.000 0.000 0.307 146 V C -0.824 175.174 176.094 -0.159 0.000 1.051 146 V CA -0.721 61.510 62.300 -0.115 0.000 0.893 146 V CB 1.158 32.949 31.823 -0.054 0.000 0.999 146 V HN 0.431 nan 8.190 nan 0.000 0.426 147 Y N 1.960 122.272 120.300 0.019 0.000 2.876 147 Y HA 0.626 5.176 4.550 0.000 0.000 0.318 147 Y C 1.009 176.933 175.900 0.040 0.000 1.275 147 Y CA -0.496 57.621 58.100 0.029 0.000 1.144 147 Y CB 1.260 39.741 38.460 0.035 0.000 1.376 147 Y HN 0.301 nan 8.280 nan 0.000 0.589 148 V N -1.899 118.161 119.914 0.243 0.000 3.359 148 V HA 0.068 4.188 4.120 0.000 0.000 0.245 148 V C 0.415 176.583 176.094 0.123 0.000 1.247 148 V CA 0.331 62.715 62.300 0.140 0.000 1.145 148 V CB -0.284 31.602 31.823 0.105 0.000 0.906 148 V HN 0.783 nan 8.190 nan 0.000 0.464 149 N N 2.523 121.306 118.700 0.139 0.000 3.243 149 N HA 0.418 5.158 4.740 0.000 0.000 0.310 149 N C 0.533 176.065 175.510 0.037 0.000 1.313 149 N CA 1.160 54.252 53.050 0.069 0.000 1.204 149 N CB 0.589 39.105 38.487 0.049 0.000 1.483 149 N HN 0.800 nan 8.380 nan 0.000 0.553 150 G N 0.913 109.751 108.800 0.064 0.000 2.406 150 G HA2 -0.098 3.862 3.960 0.000 0.000 0.680 150 G HA3 -0.098 3.862 3.960 0.000 0.000 0.680 150 G C -1.204 173.760 174.900 0.107 0.000 1.338 150 G CA -0.539 44.592 45.100 0.051 0.000 0.941 150 G HN 0.483 nan 8.290 nan 0.000 0.633 151 D N -0.584 119.876 120.400 0.100 0.000 2.507 151 D HA 0.709 5.349 4.640 0.000 0.000 0.280 151 D C 0.124 176.558 176.300 0.223 0.000 1.219 151 D CA -0.308 53.786 54.000 0.157 0.000 1.085 151 D CB 0.857 41.726 40.800 0.114 0.000 1.134 151 D HN 0.852 nan 8.370 nan 0.000 0.583 152 H N -1.390 117.759 119.070 0.132 0.000 3.163 152 H HA 0.485 5.041 4.556 0.000 0.000 0.322 152 H C -1.953 173.477 175.328 0.169 0.000 1.047 152 H CA -0.664 55.458 56.048 0.124 0.000 1.418 152 H CB 1.193 31.031 29.762 0.126 0.000 2.016 152 H HN 0.641 nan 8.280 nan 0.000 0.454 153 A N 4.322 127.152 122.820 0.016 0.000 2.292 153 A HA 0.664 4.984 4.320 0.000 0.000 0.319 153 A C -0.728 176.922 177.584 0.110 0.000 1.206 153 A CA -0.388 51.726 52.037 0.129 0.000 0.835 153 A CB 1.231 20.255 19.000 0.041 0.000 1.164 153 A HN 0.451 nan 8.150 nan 0.000 0.505 154 V N 2.027 122.108 119.914 0.279 0.000 3.087 154 V HA 0.740 4.860 4.120 0.000 0.000 0.306 154 V C -0.674 175.545 176.094 0.208 0.000 1.187 154 V CA -0.323 62.112 62.300 0.224 0.000 0.999 154 V CB 2.659 34.651 31.823 0.281 0.000 1.049 154 V HN 0.953 nan 8.190 nan 0.000 0.431 155 T N 7.152 121.781 114.554 0.125 0.000 2.756 155 T HA 0.617 4.967 4.350 0.000 0.000 0.290 155 T C -0.435 174.292 174.700 0.044 0.000 0.985 155 T CA -0.020 62.148 62.100 0.114 0.000 0.955 155 T CB 0.818 69.739 68.868 0.088 0.000 0.930 155 T HN 0.758 nan 8.240 nan 0.000 0.451 156 I N 1.647 122.213 120.570 -0.007 0.000 2.512 156 I HA 0.543 4.714 4.170 0.000 0.000 0.287 156 I C 0.601 176.669 176.117 -0.081 0.000 1.069 156 I CA -0.046 61.186 61.300 -0.114 0.000 1.056 156 I CB 0.857 38.662 38.000 -0.325 0.000 1.229 156 I HN 0.845 nan 8.210 nan 0.000 0.429 157 G N 4.433 113.266 108.800 0.056 0.000 2.147 157 G HA2 -0.163 3.797 3.960 0.000 0.000 0.244 157 G HA3 -0.163 3.797 3.960 0.000 0.000 0.244 157 G C 1.014 176.045 174.900 0.220 0.000 1.005 157 G CA 0.168 45.397 45.100 0.214 0.000 0.713 157 G HN 2.043 nan 8.290 nan 0.000 0.515 158 G N -2.400 106.483 108.800 0.138 0.000 2.162 158 G HA2 -0.001 3.959 3.960 0.000 0.000 0.260 158 G HA3 -0.001 3.959 3.960 0.000 0.000 0.260 158 G C 0.303 175.292 174.900 0.149 0.000 0.976 158 G CA 1.105 46.287 45.100 0.137 0.000 0.655 158 G HN 1.848 nan 8.290 nan 0.000 0.533 159 T N -0.278 114.366 114.554 0.150 0.000 2.885 159 T HA 0.606 4.956 4.350 0.000 0.000 0.285 159 T C -0.181 174.660 174.700 0.236 0.000 1.019 159 T CA -0.416 61.782 62.100 0.164 0.000 1.010 159 T CB 2.365 71.311 68.868 0.130 0.000 1.022 159 T HN 0.404 nan 8.240 nan 0.000 0.466 160 Q N 1.747 121.648 119.800 0.168 0.000 2.256 160 Q HA 0.503 4.843 4.340 0.000 0.000 0.254 160 Q C -1.623 174.489 176.000 0.187 0.000 0.916 160 Q CA -0.447 55.471 55.803 0.192 0.000 0.932 160 Q CB 0.440 29.236 28.738 0.098 0.000 1.207 160 Q HN 0.517 nan 8.270 nan 0.000 0.426 161 F N 3.664 123.647 119.950 0.055 0.000 2.532 161 F HA 0.559 5.086 4.527 0.000 0.000 0.321 161 F C -0.247 175.641 175.800 0.147 0.000 1.089 161 F CA -0.815 57.225 58.000 0.067 0.000 0.926 161 F CB 1.597 40.729 39.000 0.221 0.000 1.168 161 F HN 0.414 nan 8.300 nan 0.000 0.459 162 I N 3.771 124.437 120.570 0.160 0.000 2.497 162 I HA 0.225 4.395 4.170 0.000 0.000 0.284 162 I C -1.366 174.830 176.117 0.131 0.000 1.060 162 I CA -0.480 60.944 61.300 0.206 0.000 1.071 162 I CB 1.332 39.372 38.000 0.067 0.000 1.216 162 I HN 0.325 nan 8.210 nan 0.000 0.442 163 F N 4.712 124.741 119.950 0.133 0.000 2.451 163 F HA 0.380 4.907 4.527 0.000 0.000 0.356 163 F C 1.453 177.296 175.800 0.071 0.000 1.178 163 F CA -0.702 57.348 58.000 0.083 0.000 1.210 163 F CB 0.299 39.342 39.000 0.072 0.000 1.504 163 F HN 0.458 nan 8.300 nan 0.000 0.598 164 G N 3.219 112.094 108.800 0.125 0.000 2.818 164 G HA2 0.099 4.059 3.960 0.000 0.000 0.235 164 G HA3 0.099 4.059 3.960 0.000 0.000 0.235 164 G C -2.560 172.409 174.900 0.114 0.000 1.244 164 G CA -0.893 44.260 45.100 0.089 0.000 0.853 164 G HN 0.271 nan 8.290 nan 0.000 0.596 165 P HA 0.059 nan 4.420 nan 0.000 0.266 165 P C 0.268 177.613 177.300 0.075 0.000 1.195 165 P CA -0.024 63.135 63.100 0.098 0.000 0.768 165 P CB 0.445 32.191 31.700 0.075 0.000 0.838 166 L N 2.204 123.474 121.223 0.079 0.000 2.525 166 L HA -0.072 4.268 4.340 0.000 0.000 0.278 166 L C 1.995 178.888 176.870 0.039 0.000 1.218 166 L CA 0.191 55.063 54.840 0.052 0.000 0.878 166 L CB -0.038 42.049 42.059 0.046 0.000 1.127 166 L HN 0.548 nan 8.230 nan 0.000 0.492 167 S N 1.808 117.521 115.700 0.021 0.000 2.380 167 S HA -0.183 4.287 4.470 0.000 0.000 0.229 167 S C 0.836 175.449 174.600 0.022 0.000 1.050 167 S CA 1.199 59.407 58.200 0.013 0.000 1.100 167 S CB -0.284 62.914 63.200 -0.003 0.000 0.984 167 S HN 0.843 nan 8.310 nan 0.000 0.434 168 S N -0.351 115.365 115.700 0.026 0.000 2.720 168 S HA 0.792 5.262 4.470 0.000 0.000 0.287 168 S C -1.233 173.404 174.600 0.061 0.000 1.168 168 S CA -0.559 57.668 58.200 0.045 0.000 0.832 168 S CB 1.495 64.725 63.200 0.049 0.000 1.166 168 S HN 1.287 nan 8.310 nan 0.000 0.493 169 A N 1.431 124.300 122.820 0.082 0.000 2.815 169 A HA 0.493 4.813 4.320 0.000 0.000 0.318 169 A C -0.814 176.839 177.584 0.115 0.000 1.186 169 A CA -0.544 51.547 52.037 0.090 0.000 0.754 169 A CB 0.045 19.084 19.000 0.066 0.000 1.151 169 A HN 0.863 nan 8.150 nan 0.000 0.452 170 W N 2.831 124.109 121.300 -0.036 0.000 2.261 170 W HA 0.575 5.236 4.660 0.000 0.000 0.323 170 W C -1.157 175.354 176.519 -0.014 0.000 1.243 170 W CA 0.451 57.777 57.345 -0.031 0.000 1.210 170 W CB 1.339 30.742 29.460 -0.095 0.000 1.149 170 W HN 0.510 nan 8.180 nan 0.000 0.562 171 T N 6.990 120.968 114.554 -0.960 0.000 2.886 171 T HA 0.367 4.718 4.350 0.000 0.000 0.292 171 T C -1.612 172.481 174.700 -1.012 0.000 1.012 171 T CA -1.682 59.992 62.100 -0.711 0.000 0.982 171 T CB 2.128 70.824 68.868 -0.286 0.000 1.018 171 T HN 0.423 nan 8.240 nan 0.000 0.451 172 P HA 0.225 nan 4.420 nan 0.000 0.255 172 P C -0.127 177.003 177.300 -0.282 0.000 1.248 172 P CA -0.138 62.754 63.100 -0.346 0.000 0.807 172 P CB 0.046 31.635 31.700 -0.186 0.000 1.150 173 F N 1.020 120.896 119.950 -0.125 0.000 2.404 173 F HA 0.215 4.742 4.527 0.000 0.000 0.345 173 F C 1.203 176.950 175.800 -0.088 0.000 1.110 173 F CA -1.095 56.864 58.000 -0.070 0.000 1.130 173 F CB 0.765 39.732 39.000 -0.055 0.000 1.129 173 F HN -0.245 nan 8.300 nan 0.000 0.500 174 D N 1.373 121.872 120.400 0.164 0.000 2.398 174 D HA -0.049 4.591 4.640 0.000 0.000 0.264 174 D C 1.123 177.445 176.300 0.037 0.000 1.263 174 D CA -0.015 54.025 54.000 0.066 0.000 1.037 174 D CB 0.321 41.156 40.800 0.059 0.000 1.101 174 D HN 0.521 nan 8.370 nan 0.000 0.551 175 N N -0.204 118.500 118.700 0.007 0.000 2.398 175 N HA -0.089 4.651 4.740 0.000 0.000 0.188 175 N C -0.506 174.955 175.510 -0.081 0.000 1.122 175 N CA 0.375 53.388 53.050 -0.061 0.000 0.866 175 N CB 0.527 39.046 38.487 0.054 0.000 0.970 175 N HN 0.180 nan 8.380 nan 0.000 0.462 176 K N 1.115 121.506 120.400 -0.016 0.000 2.637 176 K HA 0.412 4.732 4.320 0.000 0.000 0.248 176 K C -0.709 176.001 176.600 0.184 0.000 0.971 176 K CA -0.560 55.758 56.287 0.051 0.000 0.858 176 K CB 2.089 34.433 32.500 -0.261 0.000 1.170 176 K HN 0.180 nan 8.250 nan 0.000 0.443 177 I N -1.547 119.192 120.570 0.282 0.000 3.206 177 I HA 0.734 4.904 4.170 0.000 0.000 0.313 177 I C -0.989 175.266 176.117 0.230 0.000 1.103 177 I CA -1.255 60.187 61.300 0.237 0.000 0.985 177 I CB 2.108 40.169 38.000 0.102 0.000 1.240 177 I HN 0.119 nan 8.210 nan 0.000 0.464 178 V N 2.886 122.928 119.914 0.213 0.000 2.569 178 V HA 0.358 4.478 4.120 0.000 0.000 0.301 178 V C -0.447 175.822 176.094 0.293 0.000 1.044 178 V CA -0.546 61.827 62.300 0.123 0.000 0.874 178 V CB 1.855 33.657 31.823 -0.035 0.000 1.002 178 V HN 0.544 nan 8.190 nan 0.000 0.424 179 V N 5.512 125.593 119.914 0.278 0.000 2.370 179 V HA 0.347 4.467 4.120 0.000 0.000 0.279 179 V C 0.053 176.364 176.094 0.361 0.000 1.029 179 V CA -0.115 62.390 62.300 0.342 0.000 0.870 179 V CB 1.267 33.287 31.823 0.329 0.000 0.984 179 V HN 0.864 nan 8.190 nan 0.000 0.451 180 Y N 5.326 125.797 120.300 0.284 0.000 2.504 180 Y HA 0.314 4.864 4.550 0.000 0.000 0.235 180 Y C 1.696 177.691 175.900 0.158 0.000 1.024 180 Y CA 0.978 59.229 58.100 0.252 0.000 1.161 180 Y CB 0.207 38.905 38.460 0.397 0.000 1.045 180 Y HN 0.412 nan 8.280 nan 0.000 0.480 181 K N -0.076 120.265 120.400 -0.097 0.000 2.409 181 K HA 0.092 4.412 4.320 0.000 0.000 0.237 181 K C 1.048 177.635 176.600 -0.021 0.000 1.083 181 K CA 1.091 57.230 56.287 -0.247 0.000 0.914 181 K CB -0.686 31.589 32.500 -0.376 0.000 1.300 181 K HN 0.537 nan 8.250 nan 0.000 0.454 182 D N 0.710 121.130 120.400 0.034 0.000 2.433 182 D HA 0.066 4.706 4.640 0.000 0.000 0.211 182 D C -0.174 176.193 176.300 0.110 0.000 1.114 182 D CA 0.017 54.052 54.000 0.058 0.000 0.837 182 D CB 0.432 41.251 40.800 0.033 0.000 0.984 182 D HN 0.151 nan 8.370 nan 0.000 0.505 183 E N 0.089 120.411 120.200 0.203 0.000 2.222 183 E HA 0.558 4.908 4.350 0.000 0.000 0.272 183 E C -0.866 175.932 176.600 0.330 0.000 0.982 183 E CA -0.958 55.591 56.400 0.250 0.000 0.842 183 E CB 2.851 32.814 29.700 0.437 0.000 1.144 183 E HN -0.139 nan 8.360 nan 0.000 0.397 184 V N 2.702 122.726 119.914 0.184 0.000 2.709 184 V HA 0.455 4.575 4.120 0.000 0.000 0.308 184 V C -1.205 174.972 176.094 0.140 0.000 1.062 184 V CA -0.800 61.665 62.300 0.274 0.000 0.901 184 V CB 1.010 32.959 31.823 0.210 0.000 1.003 184 V HN 0.500 nan 8.190 nan 0.000 0.425 185 F N 1.666 121.734 119.950 0.196 0.000 2.577 185 F HA 0.535 5.062 4.527 0.000 0.000 0.318 185 F C 0.486 176.385 175.800 0.164 0.000 1.065 185 F CA -1.082 57.026 58.000 0.179 0.000 0.929 185 F CB 1.880 41.006 39.000 0.210 0.000 1.237 185 F HN 0.318 nan 8.300 nan 0.000 0.468 186 N N 2.863 121.751 118.700 0.313 0.000 2.918 186 N HA 0.174 4.914 4.740 0.000 0.000 0.247 186 N C -1.079 174.550 175.510 0.199 0.000 1.117 186 N CA -0.120 53.065 53.050 0.225 0.000 1.005 186 N CB 0.501 39.086 38.487 0.163 0.000 1.297 186 N HN 0.639 nan 8.380 nan 0.000 0.513 187 Q N 0.032 119.953 119.800 0.202 0.000 2.337 187 Q HA 0.174 4.514 4.340 0.000 0.000 0.266 187 Q C -0.398 175.622 176.000 0.033 0.000 1.023 187 Q CA -0.643 55.233 55.803 0.122 0.000 0.829 187 Q CB 2.199 30.977 28.738 0.066 0.000 1.306 187 Q HN 0.261 nan 8.270 nan 0.000 0.449 188 D N 3.752 124.121 120.400 -0.051 0.000 2.982 188 D HA 0.018 4.658 4.640 0.000 0.000 0.238 188 D C -0.417 175.749 176.300 -0.223 0.000 1.168 188 D CA -0.315 53.565 54.000 -0.199 0.000 0.947 188 D CB -0.325 40.413 40.800 -0.103 0.000 1.147 188 D HN 0.350 nan 8.370 nan 0.000 0.450 189 F N -0.456 119.461 119.950 -0.054 0.000 2.604 189 F HA 0.197 4.724 4.527 0.000 0.000 0.390 189 F C -2.201 173.679 175.800 0.134 0.000 1.053 189 F CA -1.851 56.128 58.000 -0.034 0.000 1.256 189 F CB -1.027 37.915 39.000 -0.097 0.000 0.996 189 F HN -0.035 nan 8.300 nan 0.000 0.564 190 P HA 0.084 nan 4.420 nan 0.000 0.266 190 P C -2.307 175.299 177.300 0.510 0.000 1.193 190 P CA -0.355 62.937 63.100 0.321 0.000 0.770 190 P CB 0.120 31.983 31.700 0.271 0.000 0.836 191 P HA -0.104 nan 4.420 nan 0.000 0.278 191 P C 0.462 178.020 177.300 0.431 0.000 1.270 191 P CA 0.033 63.368 63.100 0.391 0.000 0.800 191 P CB 0.125 31.946 31.700 0.201 0.000 1.142 192 Y N 0.852 121.312 120.300 0.266 0.000 2.122 192 Y HA -0.061 4.489 4.550 0.000 0.000 0.249 192 Y C 1.775 177.618 175.900 -0.095 0.000 1.070 192 Y CA 2.119 60.268 58.100 0.082 0.000 1.059 192 Y CB -1.377 37.134 38.460 0.085 0.000 0.988 192 Y HN 0.335 nan 8.280 nan 0.000 0.480 193 G N -0.050 108.293 108.800 -0.761 0.000 3.197 193 G HA2 0.303 4.263 3.960 0.000 0.000 0.257 193 G HA3 0.303 4.263 3.960 0.000 0.000 0.257 193 G C -0.181 174.466 174.900 -0.421 0.000 0.835 193 G CA 0.510 44.903 45.100 -1.178 0.000 2.001 193 G HN 0.368 nan 8.290 nan 0.000 0.625 194 S N -0.683 114.989 115.700 -0.046 0.000 2.998 194 S HA 0.249 4.719 4.470 0.000 0.000 0.256 194 S C 1.216 175.890 174.600 0.123 0.000 0.970 194 S CA -0.237 58.008 58.200 0.075 0.000 1.238 194 S CB 0.628 63.859 63.200 0.052 0.000 1.170 194 S HN 0.702 nan 8.310 nan 0.000 0.663 195 G N 1.740 110.629 108.800 0.148 0.000 2.554 195 G HA2 0.401 4.361 3.960 0.000 0.000 0.238 195 G HA3 0.401 4.361 3.960 0.000 0.000 0.238 195 G C -0.354 174.543 174.900 -0.004 0.000 1.259 195 G CA 0.165 45.284 45.100 0.031 0.000 0.843 195 G HN 0.149 nan 8.290 nan 0.000 0.582 196 Q N 0.897 120.702 119.800 0.008 0.000 2.377 196 Q HA 0.381 4.721 4.340 0.000 0.000 0.271 196 Q C -2.441 173.546 176.000 -0.021 0.000 1.077 196 Q CA -1.948 53.852 55.803 -0.005 0.000 0.820 196 Q CB 2.471 31.230 28.738 0.035 0.000 1.347 196 Q HN 0.397 nan 8.270 nan 0.000 0.444 197 P HA -0.019 nan 4.420 nan 0.000 0.269 197 P C 0.475 177.762 177.300 -0.021 0.000 1.209 197 P CA 0.589 63.657 63.100 -0.054 0.000 0.776 197 P CB 0.400 32.049 31.700 -0.084 0.000 0.876 198 G N 1.589 110.386 108.800 -0.005 0.000 2.258 198 G HA2 -0.232 3.728 3.960 0.000 0.000 0.274 198 G HA3 -0.232 3.728 3.960 0.000 0.000 0.274 198 G C 0.108 175.048 174.900 0.066 0.000 1.021 198 G CA 0.077 45.171 45.100 -0.011 0.000 0.798 198 G HN 0.668 nan 8.290 nan 0.000 0.507 199 R N -1.489 119.108 120.500 0.162 0.000 2.774 199 R HA 0.468 4.808 4.340 0.000 0.000 0.272 199 R C -0.162 176.317 176.300 0.298 0.000 1.000 199 R CA -1.336 54.947 56.100 0.304 0.000 0.906 199 R CB 0.553 30.982 30.300 0.215 0.000 1.227 199 R HN 0.204 nan 8.270 nan 0.000 0.468 200 F N 1.130 121.189 119.950 0.182 0.000 2.635 200 F HA 0.137 4.664 4.527 0.000 0.000 0.379 200 F C 1.344 177.166 175.800 0.036 0.000 1.094 200 F CA 2.364 60.370 58.000 0.010 0.000 1.300 200 F CB 0.425 39.308 39.000 -0.196 0.000 1.035 200 F HN 0.868 nan 8.300 nan 0.000 0.581 201 G N 4.129 112.721 108.800 -0.346 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 0.906 175.718 174.900 -0.146 0.000 0.989 201 G CA 0.263 45.263 45.100 -0.167 0.000 0.676 201 G HN 0.761 nan 8.290 nan 0.000 0.522 202 D N 0.259 120.600 120.400 -0.100 0.000 2.154 202 D HA -0.130 4.510 4.640 0.000 0.000 0.190 202 D C 1.631 177.821 176.300 -0.183 0.000 1.003 202 D CA 1.818 55.775 54.000 -0.073 0.000 0.849 202 D CB 0.022 40.856 40.800 0.057 0.000 0.942 202 D HN 0.934 nan 8.370 nan 0.000 0.446 203 I N -2.703 117.764 120.570 -0.172 0.000 2.846 203 I HA 0.549 4.719 4.170 0.000 0.000 0.307 203 I C -0.961 175.024 176.117 -0.220 0.000 1.053 203 I CA -0.909 60.262 61.300 -0.215 0.000 1.050 203 I CB 2.206 40.128 38.000 -0.130 0.000 1.239 203 I HN -0.263 nan 8.210 nan 0.000 0.439 204 Q N 2.230 121.925 119.800 -0.174 0.000 2.320 204 Q HA 0.639 4.979 4.340 0.000 0.000 0.272 204 Q C -1.521 174.527 176.000 0.081 0.000 1.023 204 Q CA -0.781 54.927 55.803 -0.159 0.000 0.855 204 Q CB 2.593 31.073 28.738 -0.431 0.000 1.367 204 Q HN 0.953 nan 8.270 nan 0.000 0.406 205 S N 0.057 115.841 115.700 0.139 0.000 2.537 205 S HA 0.478 4.949 4.470 0.000 0.000 0.270 205 S C -0.110 174.565 174.600 0.125 0.000 1.142 205 S CA -0.900 57.398 58.200 0.164 0.000 0.870 205 S CB 2.190 65.425 63.200 0.058 0.000 1.112 205 S HN 0.729 nan 8.310 nan 0.000 0.466 206 R N 1.341 121.864 120.500 0.038 0.000 2.094 206 R HA 0.046 4.386 4.340 0.000 0.000 0.239 206 R C 0.882 177.169 176.300 -0.021 0.000 1.137 206 R CA 2.540 58.628 56.100 -0.020 0.000 0.943 206 R CB -0.703 29.548 30.300 -0.083 0.000 0.850 206 R HN 0.818 nan 8.270 nan 0.000 0.433 207 T N -2.774 111.760 114.554 -0.033 0.000 2.838 207 T HA 0.356 4.706 4.350 0.000 0.000 0.292 207 T C 1.082 175.725 174.700 -0.094 0.000 1.113 207 T CA -0.312 61.752 62.100 -0.059 0.000 1.008 207 T CB 1.339 70.178 68.868 -0.048 0.000 1.259 207 T HN -0.012 nan 8.240 nan 0.000 0.520 208 V N 0.545 120.361 119.914 -0.163 0.000 2.343 208 V HA 0.024 4.144 4.120 0.000 0.000 0.247 208 V C 1.876 177.892 176.094 -0.130 0.000 1.051 208 V CA 1.756 63.930 62.300 -0.211 0.000 1.036 208 V CB -0.855 30.769 31.823 -0.331 0.000 0.654 208 V HN 0.896 nan 8.190 nan 0.000 0.451 209 E N 0.983 121.124 120.200 -0.098 0.000 2.502 209 E HA 0.104 4.454 4.350 0.000 0.000 0.194 209 E C 1.370 177.942 176.600 -0.047 0.000 1.062 209 E CA 0.329 56.689 56.400 -0.067 0.000 0.867 209 E CB 0.195 29.863 29.700 -0.053 0.000 0.888 209 E HN 0.669 nan 8.360 nan 0.000 0.510 210 S N 0.781 116.453 115.700 -0.046 0.000 2.589 210 S HA -0.072 4.398 4.470 0.000 0.000 0.256 210 S C 0.678 175.267 174.600 -0.019 0.000 1.383 210 S CA 0.102 58.284 58.200 -0.030 0.000 0.983 210 S CB 0.471 63.656 63.200 -0.024 0.000 0.908 210 S HN 0.201 nan 8.310 nan 0.000 0.572 211 N N 0.838 119.532 118.700 -0.010 0.000 2.536 211 N HA 0.155 4.895 4.740 0.000 0.000 0.286 211 N C -1.351 174.167 175.510 0.014 0.000 1.577 211 N CA -0.087 52.961 53.050 -0.002 0.000 0.883 211 N CB 0.211 38.691 38.487 -0.012 0.000 1.390 211 N HN 0.713 nan 8.380 nan 0.000 0.491 212 D N -0.244 120.179 120.400 0.038 0.000 2.720 212 D HA 0.088 4.728 4.640 0.000 0.000 0.285 212 D C 0.300 176.694 176.300 0.157 0.000 1.359 212 D CA -0.490 53.562 54.000 0.087 0.000 0.818 212 D CB -0.224 40.618 40.800 0.070 0.000 1.108 212 D HN -0.013 nan 8.370 nan 0.000 0.474 213 L N 1.865 123.149 121.223 0.101 0.000 2.601 213 L HA 0.184 4.524 4.340 0.000 0.000 0.277 213 L C -0.960 175.996 176.870 0.142 0.000 1.219 213 L CA 0.344 55.244 54.840 0.100 0.000 0.915 213 L CB -0.140 41.946 42.059 0.044 0.000 1.160 213 L HN 0.255 nan 8.230 nan 0.000 0.494 214 Y N 5.216 125.481 120.300 -0.057 0.000 2.409 214 Y HA 0.759 5.309 4.550 0.000 0.000 0.343 214 Y C -0.542 175.254 175.900 -0.172 0.000 0.973 214 Y CA -0.485 57.523 58.100 -0.155 0.000 1.064 214 Y CB 1.505 39.751 38.460 -0.356 0.000 1.207 214 Y HN 0.847 nan 8.280 nan 0.000 0.452 215 A N 4.161 126.540 122.820 -0.735 0.000 2.594 215 A HA 0.685 5.005 4.320 0.000 0.000 0.291 215 A C -1.620 175.481 177.584 -0.805 0.000 1.105 215 A CA -0.833 50.799 52.037 -0.676 0.000 0.694 215 A CB 1.652 20.427 19.000 -0.376 0.000 1.291 215 A HN 0.728 nan 8.150 nan 0.000 0.410 216 N N -0.241 118.123 118.700 -0.561 0.000 2.805 216 N HA 0.135 4.875 4.740 0.000 0.000 0.216 216 N C 0.094 175.433 175.510 -0.284 0.000 1.447 216 N CA 0.532 53.340 53.050 -0.403 0.000 0.785 216 N CB 0.695 38.946 38.487 -0.394 0.000 1.458 216 N HN 0.667 nan 8.380 nan 0.000 0.547 217 T N -1.415 112.952 114.554 -0.312 0.000 3.107 217 T HA 0.366 4.716 4.350 0.000 0.000 0.249 217 T C 0.928 175.506 174.700 -0.203 0.000 1.096 217 T CA 0.307 62.232 62.100 -0.291 0.000 1.012 217 T CB -0.039 68.499 68.868 -0.550 0.000 0.977 217 T HN 0.725 nan 8.240 nan 0.000 0.527 218 A N 0.190 122.908 122.820 -0.171 0.000 2.800 218 A HA -0.075 4.245 4.320 0.000 0.000 0.292 218 A C 0.087 177.610 177.584 -0.102 0.000 1.474 218 A CA 0.171 52.139 52.037 -0.114 0.000 0.744 218 A CB -2.627 16.320 19.000 -0.090 0.000 1.044 218 A HN 0.642 nan 8.150 nan 0.000 0.489 219 L N 0.403 121.544 121.223 -0.135 0.000 2.418 219 L HA 0.575 4.915 4.340 0.000 0.000 0.274 219 L C 0.410 177.241 176.870 -0.066 0.000 1.135 219 L CA 1.066 55.833 54.840 -0.121 0.000 0.870 219 L CB 0.623 42.557 42.059 -0.207 0.000 1.154 219 L HN 0.419 nan 8.230 nan 0.000 0.462 220 K N 5.039 125.444 120.400 0.008 0.000 2.413 220 K HA 0.497 4.817 4.320 0.000 0.000 0.257 220 K C -1.325 175.326 176.600 0.086 0.000 0.946 220 K CA -0.483 55.819 56.287 0.026 0.000 0.823 220 K CB 0.930 33.447 32.500 0.028 0.000 1.109 220 K HN 0.604 nan 8.250 nan 0.000 0.427 221 L N 3.912 125.177 121.223 0.070 0.000 2.360 221 L HA 0.395 4.735 4.340 0.000 0.000 0.276 221 L C 0.201 177.190 176.870 0.199 0.000 1.121 221 L CA -0.439 54.486 54.840 0.142 0.000 0.845 221 L CB 1.196 43.320 42.059 0.110 0.000 1.143 221 L HN 0.771 nan 8.230 nan 0.000 0.452 222 A N 4.802 127.709 122.820 0.144 0.000 2.306 222 A HA 0.561 4.881 4.320 0.000 0.000 0.330 222 A C -0.145 177.316 177.584 -0.206 0.000 1.146 222 A CA -0.708 51.338 52.037 0.015 0.000 0.827 222 A CB 0.861 19.838 19.000 -0.038 0.000 1.178 222 A HN 0.780 nan 8.150 nan 0.000 0.490 223 R N 1.109 121.313 120.500 -0.494 0.000 2.442 223 R HA 0.325 4.665 4.340 0.000 0.000 0.291 223 R C -2.427 173.595 176.300 -0.462 0.000 1.069 223 R CA -1.254 54.235 56.100 -1.018 0.000 1.022 223 R CB 0.142 30.011 30.300 -0.718 0.000 0.976 223 R HN 0.443 nan 8.270 nan 0.000 0.443 224 P HA -0.023 nan 4.420 nan 0.000 0.266 224 P C -1.157 176.143 177.300 -0.001 0.000 1.193 224 P CA 0.332 63.400 63.100 -0.052 0.000 0.770 224 P CB 0.779 32.508 31.700 0.049 0.000 0.836 225 S N 3.592 119.370 115.700 0.130 0.000 2.429 225 S HA 0.375 4.845 4.470 0.000 0.000 0.302 225 S C -2.254 172.411 174.600 0.108 0.000 1.115 225 S CA -1.162 57.106 58.200 0.113 0.000 1.095 225 S CB 0.127 63.406 63.200 0.132 0.000 0.987 225 S HN 0.347 nan 8.310 nan 0.000 0.474 226 P HA 0.197 nan 4.420 nan 0.000 0.263 226 P C 0.976 178.273 177.300 -0.005 0.000 1.168 226 P CA 1.078 64.197 63.100 0.032 0.000 0.759 226 P CB 0.197 31.922 31.700 0.042 0.000 0.782 227 G N 1.747 110.517 108.800 -0.049 0.000 1.674 227 G HA2 -0.079 3.881 3.960 0.000 0.000 0.192 227 G HA3 -0.079 3.881 3.960 0.000 0.000 0.192 227 G C -0.883 173.932 174.900 -0.141 0.000 1.551 227 G CA -0.075 44.976 45.100 -0.081 0.000 1.320 227 G HN 0.611 nan 8.290 nan 0.000 0.432 228 M N 2.646 122.099 119.600 -0.245 0.000 2.072 228 M HA 0.637 5.117 4.480 0.000 0.000 0.331 228 M C 0.466 176.450 176.300 -0.526 0.000 1.004 228 M CA -1.080 54.044 55.300 -0.293 0.000 0.952 228 M CB 1.230 33.690 32.600 -0.232 0.000 1.511 228 M HN 1.176 nan 8.290 nan 0.000 0.422 229 V N 4.621 124.367 119.914 -0.279 0.000 2.617 229 V HA 0.294 4.414 4.120 0.000 0.000 0.304 229 V C -0.051 175.970 176.094 -0.121 0.000 1.040 229 V CA 0.399 62.590 62.300 -0.182 0.000 1.149 229 V CB -1.208 30.605 31.823 -0.017 0.000 0.914 229 V HN 1.016 nan 8.190 nan 0.000 0.487 230 H N 1.519 120.617 119.070 0.045 0.000 2.905 230 H HA 0.809 5.365 4.556 0.000 0.000 0.280 230 H C -1.631 173.740 175.328 0.073 0.000 1.445 230 H CA -1.295 54.786 56.048 0.055 0.000 1.165 230 H CB 2.103 31.887 29.762 0.037 0.000 1.857 230 H HN 0.483 nan 8.280 nan 0.000 0.567 231 V N 1.978 122.019 119.914 0.211 0.000 2.325 231 V HA 0.296 4.416 4.120 0.000 0.000 0.280 231 V C -2.305 173.864 176.094 0.126 0.000 1.016 231 V CA -1.321 61.077 62.300 0.163 0.000 0.818 231 V CB 0.622 32.550 31.823 0.175 0.000 1.019 231 V HN 0.545 nan 8.190 nan 0.000 0.434 232 P HA 0.580 nan 4.420 nan 0.000 0.282 232 P C -1.463 175.890 177.300 0.088 0.000 1.249 232 P CA -0.165 62.876 63.100 -0.098 0.000 0.806 232 P CB 1.442 33.033 31.700 -0.181 0.000 0.984 233 Y N -2.313 117.947 120.300 -0.067 0.000 2.662 233 Y HA 0.568 5.118 4.550 0.000 0.000 0.334 233 Y C -1.248 174.625 175.900 -0.044 0.000 1.185 233 Y CA -1.087 56.986 58.100 -0.046 0.000 1.074 233 Y CB 0.336 38.769 38.460 -0.047 0.000 1.330 233 Y HN 0.461 nan 8.280 nan 0.000 0.458 234 T N 0.066 114.699 114.554 0.132 0.000 2.888 234 T HA 0.729 5.079 4.350 0.000 0.000 0.284 234 T C -0.695 174.084 174.700 0.133 0.000 1.017 234 T CA -0.552 61.581 62.100 0.055 0.000 1.022 234 T CB 2.725 71.608 68.868 0.026 0.000 1.013 234 T HN 0.931 nan 8.240 nan 0.000 0.465 235 Q N 0.248 120.091 119.800 0.071 0.000 3.224 235 Q HA 0.638 4.979 4.340 0.000 0.000 0.357 235 Q C -1.339 174.598 176.000 -0.105 0.000 0.848 235 Q CA -0.916 54.904 55.803 0.028 0.000 0.841 235 Q CB 2.018 30.835 28.738 0.131 0.000 1.776 235 Q HN 0.799 nan 8.270 nan 0.000 0.406 236 T N 2.755 117.242 114.554 -0.111 0.000 3.335 236 T HA 0.322 4.672 4.350 0.000 0.000 0.321 236 T C -2.812 171.820 174.700 -0.112 0.000 0.960 236 T CA -0.844 61.072 62.100 -0.307 0.000 1.034 236 T CB 1.493 70.211 68.868 -0.249 0.000 1.040 236 T HN 0.411 nan 8.240 nan 0.000 0.454 237 P HA -0.062 nan 4.420 nan 0.000 0.263 237 P C 0.371 177.663 177.300 -0.015 0.000 1.162 237 P CA 0.235 63.293 63.100 -0.069 0.000 0.758 237 P CB 0.441 32.113 31.700 -0.047 0.000 0.773 238 S N 2.692 118.291 115.700 -0.168 0.000 3.480 238 S HA -0.060 4.410 4.470 0.000 0.000 0.411 238 S C 2.054 176.712 174.600 0.097 0.000 1.164 238 S CA 0.341 58.449 58.200 -0.153 0.000 1.084 238 S CB -0.907 62.120 63.200 -0.289 0.000 0.759 238 S HN 0.640 nan 8.310 nan 0.000 0.515 239 G N 5.021 113.925 108.800 0.172 0.000 2.469 239 G HA2 -0.235 3.725 3.960 0.000 0.000 0.220 239 G HA3 -0.235 3.725 3.960 0.000 0.000 0.220 239 G C 0.952 176.017 174.900 0.276 0.000 1.136 239 G CA 0.928 46.172 45.100 0.240 0.000 0.759 239 G HN 0.793 nan 8.290 nan 0.000 0.562 240 F N 1.492 121.466 119.950 0.039 0.000 2.091 240 F HA -0.088 4.439 4.527 0.000 0.000 0.299 240 F C 2.695 178.573 175.800 0.130 0.000 1.103 240 F CA 2.050 60.058 58.000 0.013 0.000 1.228 240 F CB -0.093 38.855 39.000 -0.087 0.000 0.984 240 F HN 0.066 nan 8.300 nan 0.000 0.477 241 K N -1.159 119.352 120.400 0.185 0.000 2.026 241 K HA -0.259 4.061 4.320 0.000 0.000 0.208 241 K C 2.046 178.684 176.600 0.063 0.000 1.048 241 K CA 1.828 58.168 56.287 0.090 0.000 0.929 241 K CB -0.788 31.776 32.500 0.106 0.000 0.713 241 K HN 0.405 nan 8.250 nan 0.000 0.439 242 Y N 0.288 120.614 120.300 0.043 0.000 2.128 242 Y HA -0.304 4.246 4.550 0.000 0.000 0.284 242 Y C 2.063 177.997 175.900 0.057 0.000 1.154 242 Y CA 1.648 59.783 58.100 0.058 0.000 1.149 242 Y CB -0.682 37.836 38.460 0.097 0.000 0.976 242 Y HN 0.241 nan 8.280 nan 0.000 0.505 243 W N 0.569 121.649 121.300 -0.367 0.000 2.338 243 W HA -0.254 4.406 4.660 0.000 0.000 0.304 243 W C 1.868 178.092 176.519 -0.491 0.000 1.212 243 W CA 2.122 59.193 57.345 -0.458 0.000 1.264 243 W CB -0.725 28.609 29.460 -0.210 0.000 1.142 243 W HN 0.147 nan 8.180 nan 0.000 0.512 244 L N 1.273 122.218 121.223 -0.463 0.000 2.051 244 L HA -0.280 4.060 4.340 0.000 0.000 0.214 244 L C 2.402 178.968 176.870 -0.508 0.000 1.076 244 L CA 2.284 56.758 54.840 -0.610 0.000 0.758 244 L CB -1.257 40.589 42.059 -0.355 0.000 0.890 244 L HN 0.013 nan 8.230 nan 0.000 0.433 245 K N -1.399 118.785 120.400 -0.359 0.000 2.167 245 K HA -0.151 4.169 4.320 0.000 0.000 0.203 245 K C 1.962 178.372 176.600 -0.317 0.000 1.052 245 K CA 0.859 56.992 56.287 -0.256 0.000 0.956 245 K CB 0.020 32.449 32.500 -0.118 0.000 0.735 245 K HN 0.173 nan 8.250 nan 0.000 0.451 246 E N 2.439 122.341 120.200 -0.496 0.000 2.004 246 E HA -0.121 4.229 4.350 0.000 0.000 0.192 246 E C -0.368 176.010 176.600 -0.370 0.000 0.987 246 E CA 1.003 57.149 56.400 -0.424 0.000 0.822 246 E CB -0.269 29.050 29.700 -0.636 0.000 0.779 246 E HN 0.150 nan 8.360 nan 0.000 0.458 247 K N 0.856 120.877 120.400 -0.633 0.000 2.386 247 K HA -0.107 4.213 4.320 0.000 0.000 0.255 247 K C 0.724 177.207 176.600 -0.195 0.000 1.134 247 K CA 0.396 56.341 56.287 -0.570 0.000 1.203 247 K CB -0.538 31.062 32.500 -1.499 0.000 0.768 247 K HN 0.247 nan 8.250 nan 0.000 0.501 248 G N 3.879 112.679 108.800 -0.000 0.000 2.311 248 G HA2 -0.038 3.922 3.960 0.000 0.000 0.274 248 G HA3 -0.038 3.922 3.960 0.000 0.000 0.274 248 G C -0.402 174.538 174.900 0.067 0.000 1.511 248 G CA -0.226 44.885 45.100 0.017 0.000 1.041 248 G HN 0.742 nan 8.290 nan 0.000 0.527 249 T N 0.440 114.991 114.554 -0.005 0.000 2.899 249 T HA 0.515 4.865 4.350 0.000 0.000 0.295 249 T C 0.713 175.263 174.700 -0.250 0.000 1.033 249 T CA 0.154 62.209 62.100 -0.073 0.000 1.084 249 T CB 1.294 70.127 68.868 -0.058 0.000 0.979 249 T HN 0.776 nan 8.240 nan 0.000 0.532 250 A N 1.514 124.079 122.820 -0.425 0.000 2.259 250 A HA 0.496 4.816 4.320 0.000 0.000 0.278 250 A C 1.538 178.899 177.584 -0.372 0.000 1.107 250 A CA -0.639 50.917 52.037 -0.803 0.000 0.828 250 A CB -0.000 18.573 19.000 -0.712 0.000 1.111 250 A HN 0.974 nan 8.150 nan 0.000 0.498 251 L N -0.083 120.957 121.223 -0.305 0.000 2.141 251 L HA -0.180 4.160 4.340 0.000 0.000 0.209 251 L C 1.706 178.533 176.870 -0.072 0.000 1.094 251 L CA 1.574 56.359 54.840 -0.093 0.000 0.763 251 L CB -0.465 41.610 42.059 0.027 0.000 0.908 251 L HN 0.868 nan 8.230 nan 0.000 0.437 252 N N -0.225 118.422 118.700 -0.088 0.000 2.242 252 N HA -0.209 4.531 4.740 0.000 0.000 0.193 252 N C 1.113 176.577 175.510 -0.077 0.000 1.000 252 N CA 2.019 55.035 53.050 -0.057 0.000 0.885 252 N CB -0.366 38.091 38.487 -0.051 0.000 0.988 252 N HN 0.503 nan 8.380 nan 0.000 0.444 253 T N -4.699 109.800 114.554 -0.092 0.000 3.209 253 T HA 0.337 4.687 4.350 0.000 0.000 0.295 253 T C 0.613 175.255 174.700 -0.097 0.000 0.977 253 T CA -0.530 61.502 62.100 -0.113 0.000 0.922 253 T CB 0.356 69.167 68.868 -0.095 0.000 1.152 253 T HN 0.033 nan 8.240 nan 0.000 0.527 254 K N 1.069 121.446 120.400 -0.039 0.000 2.438 254 K HA 0.524 4.844 4.320 0.000 0.000 0.206 254 K C 0.575 177.248 176.600 0.122 0.000 1.081 254 K CA -0.309 56.037 56.287 0.099 0.000 1.053 254 K CB 1.178 33.745 32.500 0.112 0.000 0.908 254 K HN 0.358 nan 8.250 nan 0.000 0.556 255 A N 3.513 126.326 122.820 -0.012 0.000 2.522 255 A HA 0.213 4.534 4.320 0.000 0.000 0.256 255 A C -2.339 175.228 177.584 -0.028 0.000 1.086 255 A CA -0.786 51.259 52.037 0.014 0.000 0.763 255 A CB -0.176 18.801 19.000 -0.038 0.000 1.024 255 A HN -0.047 nan 8.150 nan 0.000 0.502 256 P HA 0.286 nan 4.420 nan 0.000 0.275 256 P C 0.056 177.332 177.300 -0.040 0.000 1.270 256 P CA -0.355 62.743 63.100 -0.002 0.000 0.791 256 P CB 0.010 31.725 31.700 0.025 0.000 1.089 257 F N -1.307 118.568 119.950 -0.125 0.000 3.079 257 F HA -0.244 4.283 4.527 0.000 0.000 0.274 257 F C 1.472 177.177 175.800 -0.157 0.000 0.940 257 F CA 0.705 58.587 58.000 -0.196 0.000 0.932 257 F CB -2.432 36.355 39.000 -0.355 0.000 0.891 257 F HN 0.622 nan 8.300 nan 0.000 0.722 258 G N -0.906 107.858 108.800 -0.059 0.000 2.180 258 G HA2 -0.410 3.550 3.960 0.000 0.000 0.263 258 G HA3 -0.410 3.550 3.960 0.000 0.000 0.263 258 G C 0.515 175.388 174.900 -0.046 0.000 0.989 258 G CA 0.048 45.098 45.100 -0.083 0.000 0.692 258 G HN 0.742 nan 8.290 nan 0.000 0.526 259 c N 1.154 119.754 118.600 0.001 0.000 2.642 259 c HA 0.466 5.036 4.570 0.000 0.000 0.420 259 c C 0.670 174.738 174.090 -0.037 0.000 1.349 259 c CA -0.169 56.170 56.329 0.017 0.000 1.821 259 c CB 0.340 42.907 42.510 0.096 0.000 2.637 259 c HN 0.540 nan 8.230 nan 0.000 0.605 260 Q N 5.227 125.008 119.800 -0.032 0.000 2.322 260 Q HA 0.488 4.828 4.340 0.000 0.000 0.265 260 Q C -0.423 175.567 176.000 -0.018 0.000 0.985 260 Q CA -0.436 55.346 55.803 -0.035 0.000 0.849 260 Q CB 1.753 30.476 28.738 -0.025 0.000 1.274 260 Q HN 0.590 nan 8.270 nan 0.000 0.449 261 I N 2.067 122.633 120.570 -0.006 0.000 2.499 261 I HA 0.381 4.551 4.170 0.000 0.000 0.296 261 I C 0.429 176.589 176.117 0.072 0.000 0.992 261 I CA -0.335 60.998 61.300 0.055 0.000 1.297 261 I CB 0.753 38.807 38.000 0.090 0.000 1.410 261 I HN 0.262 nan 8.210 nan 0.000 0.507 262 K N 3.023 123.489 120.400 0.111 0.000 2.443 262 K HA 0.506 4.826 4.320 0.000 0.000 0.251 262 K C 0.481 177.130 176.600 0.082 0.000 0.972 262 K CA -0.443 55.889 56.287 0.075 0.000 0.833 262 K CB 2.211 34.743 32.500 0.054 0.000 1.317 262 K HN 0.651 nan 8.250 nan 0.000 0.441 263 T N -2.968 111.617 114.554 0.052 0.000 3.018 263 T HA -0.023 4.327 4.350 0.000 0.000 0.246 263 T C 1.371 176.080 174.700 0.015 0.000 1.026 263 T CA 0.084 62.208 62.100 0.041 0.000 1.081 263 T CB 0.056 68.953 68.868 0.048 0.000 0.970 263 T HN 0.480 nan 8.240 nan 0.000 0.475 264 N N 2.630 121.338 118.700 0.013 0.000 2.006 264 N HA -0.069 4.672 4.740 0.000 0.000 0.196 264 N C -0.479 175.023 175.510 -0.013 0.000 1.057 264 N CA 1.875 54.928 53.050 0.003 0.000 0.853 264 N CB -0.664 37.826 38.487 0.006 0.000 1.051 264 N HN 0.298 nan 8.380 nan 0.000 0.423 265 P HA 0.124 nan 4.420 nan 0.000 0.240 265 P C -0.365 176.901 177.300 -0.057 0.000 1.190 265 P CA 0.366 63.448 63.100 -0.030 0.000 0.781 265 P CB 0.505 32.199 31.700 -0.010 0.000 0.931 266 V N 0.815 120.708 119.914 -0.035 0.000 3.556 266 V HA -0.180 3.940 4.120 0.000 0.000 0.463 266 V C -0.020 176.089 176.094 0.026 0.000 0.681 266 V CA 0.708 62.977 62.300 -0.052 0.000 1.957 266 V CB -1.718 29.975 31.823 -0.216 0.000 2.397 266 V HN 0.623 nan 8.190 nan 0.000 0.496 267 R N 2.342 122.947 120.500 0.176 0.000 2.747 267 R HA 0.943 5.283 4.340 0.000 0.000 0.272 267 R C -0.756 175.718 176.300 0.290 0.000 1.032 267 R CA -0.374 55.893 56.100 0.278 0.000 0.896 267 R CB 1.746 32.123 30.300 0.128 0.000 1.253 267 R HN 1.672 nan 8.270 nan 0.000 0.461 268 A N 1.913 124.829 122.820 0.159 0.000 2.318 268 A HA 0.723 5.043 4.320 0.000 0.000 0.324 268 A C -0.277 177.315 177.584 0.013 0.000 1.170 268 A CA -0.856 51.172 52.037 -0.016 0.000 0.810 268 A CB 0.976 19.848 19.000 -0.214 0.000 1.198 268 A HN 0.569 nan 8.150 nan 0.000 0.484 269 M N 1.679 121.283 119.600 0.007 0.000 2.598 269 M HA 0.337 4.817 4.480 0.000 0.000 0.317 269 M C 0.120 176.422 176.300 0.003 0.000 1.201 269 M CA -0.565 54.739 55.300 0.006 0.000 0.971 269 M CB 0.913 33.516 32.600 0.005 0.000 1.657 269 M HN 0.775 nan 8.290 nan 0.000 0.470 270 N N -0.831 117.869 118.700 0.000 0.000 2.644 270 N HA -0.176 4.564 4.740 0.000 0.000 0.248 270 N C -0.214 175.300 175.510 0.007 0.000 1.150 270 N CA 0.420 53.471 53.050 0.000 0.000 0.727 270 N CB -1.912 36.573 38.487 -0.004 0.000 1.091 270 N HN 0.693 nan 8.380 nan 0.000 0.556 271 c N 1.242 119.857 118.600 0.024 0.000 2.517 271 c HA 0.221 4.791 4.570 0.000 0.000 0.403 271 c C 1.422 175.505 174.090 -0.012 0.000 1.467 271 c CA -0.048 56.311 56.329 0.049 0.000 1.542 271 c CB -1.191 41.396 42.510 0.129 0.000 2.482 271 c HN 0.447 nan 8.230 nan 0.000 0.610 272 A N 5.861 128.651 122.820 -0.050 0.000 3.015 272 A HA 0.556 4.876 4.320 0.000 0.000 0.293 272 A C -0.359 177.052 177.584 -0.287 0.000 1.572 272 A CA -0.110 51.862 52.037 -0.107 0.000 1.274 272 A CB -0.080 18.890 19.000 -0.049 0.000 1.156 272 A HN 0.756 nan 8.150 nan 0.000 0.562 273 V N 1.128 120.865 119.914 -0.294 0.000 2.612 273 V HA 0.806 4.926 4.120 0.000 0.000 0.301 273 V C 0.466 176.439 176.094 -0.202 0.000 1.059 273 V CA 0.377 62.424 62.300 -0.421 0.000 0.886 273 V CB 1.011 32.440 31.823 -0.657 0.000 1.007 273 V HN 1.763 nan 8.190 nan 0.000 0.426 274 G N 4.772 113.472 108.800 -0.167 0.000 2.409 274 G HA2 0.130 4.090 3.960 0.000 0.000 0.421 274 G HA3 0.130 4.090 3.960 0.000 0.000 0.421 274 G C -1.282 173.588 174.900 -0.051 0.000 1.259 274 G CA -0.167 44.882 45.100 -0.085 0.000 1.011 274 G HN 1.569 nan 8.290 nan 0.000 0.497 275 N N -1.495 117.190 118.700 -0.026 0.000 2.610 275 N HA 0.732 5.472 4.740 0.000 0.000 0.264 275 N C -1.056 174.454 175.510 0.000 0.000 1.348 275 N CA -0.987 52.057 53.050 -0.011 0.000 0.819 275 N CB 1.535 40.011 38.487 -0.017 0.000 1.521 275 N HN 0.883 nan 8.380 nan 0.000 0.497 276 I N -0.024 120.549 120.570 0.004 0.000 2.439 276 I HA 0.405 4.575 4.170 0.000 0.000 0.283 276 I C -2.492 173.604 176.117 -0.035 0.000 1.023 276 I CA -1.907 59.405 61.300 0.020 0.000 1.100 276 I CB 2.291 40.335 38.000 0.073 0.000 1.238 276 I HN 0.354 nan 8.210 nan 0.000 0.445 277 P HA 0.300 nan 4.420 nan 0.000 0.284 277 P C -0.727 176.456 177.300 -0.194 0.000 1.253 277 P CA -0.204 62.821 63.100 -0.125 0.000 0.800 277 P CB 2.104 33.751 31.700 -0.090 0.000 0.961 278 V N -0.430 119.287 119.914 -0.329 0.000 3.167 278 V HA 0.958 5.078 4.120 0.000 0.000 0.310 278 V C -0.637 175.190 176.094 -0.446 0.000 1.207 278 V CA -1.096 60.915 62.300 -0.482 0.000 1.059 278 V CB 1.685 33.084 31.823 -0.707 0.000 1.079 278 V HN 0.818 nan 8.190 nan 0.000 0.446 279 S N 1.079 116.504 115.700 -0.459 0.000 2.543 279 S HA 0.882 5.352 4.470 0.000 0.000 0.274 279 S C -1.103 173.227 174.600 -0.451 0.000 1.149 279 S CA -0.795 57.154 58.200 -0.418 0.000 0.866 279 S CB 1.700 64.738 63.200 -0.271 0.000 1.111 279 S HN 1.035 nan 8.310 nan 0.000 0.457 280 M N 1.642 120.998 119.600 -0.406 0.000 2.907 280 M HA 0.533 5.013 4.480 0.000 0.000 0.282 280 M C -0.921 175.300 176.300 -0.132 0.000 1.259 280 M CA -0.770 54.294 55.300 -0.392 0.000 0.753 280 M CB 1.279 33.519 32.600 -0.600 0.000 1.744 280 M HN 0.639 nan 8.290 nan 0.000 0.434 281 N N 2.100 120.767 118.700 -0.055 0.000 3.229 281 N HA 0.540 5.280 4.740 0.000 0.000 0.275 281 N C -1.677 173.893 175.510 0.099 0.000 1.225 281 N CA 0.153 53.241 53.050 0.063 0.000 1.119 281 N CB -0.154 38.377 38.487 0.073 0.000 1.392 281 N HN 0.416 nan 8.380 nan 0.000 0.520 282 L N 0.695 122.004 121.223 0.142 0.000 2.549 282 L HA 0.437 4.777 4.340 0.000 0.000 0.259 282 L C -2.580 174.401 176.870 0.185 0.000 0.934 282 L CA -1.751 53.169 54.840 0.133 0.000 0.865 282 L CB 3.336 45.550 42.059 0.260 0.000 1.352 282 L HN 0.024 nan 8.230 nan 0.000 0.410 283 P HA 0.101 nan 4.420 nan 0.000 0.271 283 P C -0.573 176.755 177.300 0.048 0.000 1.218 283 P CA -0.155 63.084 63.100 0.231 0.000 0.780 283 P CB 1.012 32.843 31.700 0.219 0.000 0.901 284 D N 0.168 120.541 120.400 -0.044 0.000 2.403 284 D HA -0.120 4.520 4.640 0.000 0.000 0.227 284 D C 1.844 178.105 176.300 -0.066 0.000 0.995 284 D CA 1.211 55.062 54.000 -0.249 0.000 0.928 284 D CB -0.202 40.514 40.800 -0.139 0.000 0.887 284 D HN 0.375 nan 8.370 nan 0.000 0.529 285 S N -0.043 115.667 115.700 0.016 0.000 2.371 285 S HA 0.015 4.485 4.470 0.000 0.000 0.221 285 S C 2.133 176.758 174.600 0.040 0.000 1.036 285 S CA 0.557 58.778 58.200 0.035 0.000 0.965 285 S CB -0.346 62.883 63.200 0.048 0.000 0.845 285 S HN 0.187 nan 8.310 nan 0.000 0.475 286 A N 0.516 123.365 122.820 0.049 0.000 2.067 286 A HA 0.312 4.632 4.320 0.000 0.000 0.219 286 A C 0.644 178.250 177.584 0.037 0.000 1.158 286 A CA 0.207 52.261 52.037 0.029 0.000 0.661 286 A CB -0.731 18.277 19.000 0.013 0.000 0.801 286 A HN 0.514 nan 8.150 nan 0.000 0.452 287 F N 0.412 120.303 119.950 -0.099 0.000 2.399 287 F HA 0.401 4.928 4.527 0.000 0.000 0.342 287 F C 0.183 175.958 175.800 -0.043 0.000 1.106 287 F CA 0.945 58.892 58.000 -0.088 0.000 1.196 287 F CB 1.297 40.142 39.000 -0.259 0.000 1.163 287 F HN -0.126 nan 8.300 nan 0.000 0.547 288 T N 4.290 118.901 114.554 0.094 0.000 3.548 288 T HA 0.253 4.603 4.350 0.000 0.000 0.329 288 T C -0.469 174.265 174.700 0.057 0.000 0.960 288 T CA -0.856 61.292 62.100 0.080 0.000 1.041 288 T CB 0.822 69.711 68.868 0.035 0.000 1.065 288 T HN 0.438 nan 8.240 nan 0.000 0.459 289 R N 2.116 122.668 120.500 0.087 0.000 2.539 289 R HA 0.495 4.835 4.340 0.000 0.000 0.275 289 R C -0.132 176.148 176.300 -0.034 0.000 1.077 289 R CA -0.579 55.526 56.100 0.008 0.000 1.097 289 R CB 0.562 30.894 30.300 0.053 0.000 1.018 289 R HN 0.416 nan 8.270 nan 0.000 0.483 290 I N 3.022 123.537 120.570 -0.091 0.000 2.378 290 I HA 0.247 4.417 4.170 0.000 0.000 0.291 290 I C -0.315 175.757 176.117 -0.075 0.000 0.992 290 I CA -0.641 60.612 61.300 -0.079 0.000 1.154 290 I CB 1.814 39.765 38.000 -0.081 0.000 1.315 290 I HN 0.298 nan 8.210 nan 0.000 0.448 291 V N 5.961 125.855 119.914 -0.034 0.000 2.380 291 V HA 0.275 4.395 4.120 0.000 0.000 0.272 291 V C -0.018 176.077 176.094 0.003 0.000 1.011 291 V CA -0.707 61.593 62.300 -0.000 0.000 0.826 291 V CB 0.878 32.736 31.823 0.059 0.000 1.040 291 V HN 0.803 nan 8.190 nan 0.000 0.441 292 E N 3.137 123.325 120.200 -0.021 0.000 2.121 292 E HA 0.768 5.118 4.350 0.000 0.000 0.255 292 E C -0.253 176.350 176.600 0.005 0.000 0.906 292 E CA -0.487 55.907 56.400 -0.010 0.000 0.745 292 E CB 1.927 31.611 29.700 -0.027 0.000 1.155 292 E HN 0.589 nan 8.360 nan 0.000 0.424 293 A N 4.559 127.401 122.820 0.037 0.000 2.312 293 A HA 0.543 4.864 4.320 0.000 0.000 0.328 293 A C -2.284 175.326 177.584 0.043 0.000 1.158 293 A CA -1.933 50.139 52.037 0.059 0.000 0.821 293 A CB 0.482 19.544 19.000 0.105 0.000 1.170 293 A HN 0.549 nan 8.150 nan 0.000 0.490 294 P HA 0.082 nan 4.420 nan 0.000 0.265 294 P C -0.342 176.980 177.300 0.037 0.000 1.222 294 P CA 0.442 63.564 63.100 0.037 0.000 0.767 294 P CB 0.083 31.807 31.700 0.039 0.000 0.801 295 T N 5.618 120.193 114.554 0.036 0.000 2.779 295 T HA 0.392 4.742 4.350 0.000 0.000 0.296 295 T C 0.722 175.449 174.700 0.046 0.000 0.938 295 T CA -0.016 62.104 62.100 0.034 0.000 1.119 295 T CB -0.314 68.571 68.868 0.028 0.000 0.891 295 T HN 0.351 nan 8.240 nan 0.000 0.526 296 I N 2.172 122.766 120.570 0.041 0.000 2.646 296 I HA 0.848 5.018 4.170 0.000 0.000 0.299 296 I C -0.531 175.620 176.117 0.058 0.000 1.036 296 I CA -1.410 59.931 61.300 0.069 0.000 1.074 296 I CB 1.774 39.801 38.000 0.046 0.000 1.258 296 I HN 0.622 nan 8.210 nan 0.000 0.430 297 I N -0.035 120.584 120.570 0.082 0.000 3.191 297 I HA 0.590 4.761 4.170 0.000 0.000 0.313 297 I C -1.154 175.005 176.117 0.069 0.000 1.193 297 I CA -0.796 60.537 61.300 0.055 0.000 0.968 297 I CB 2.207 40.227 38.000 0.034 0.000 1.262 297 I HN 0.664 nan 8.210 nan 0.000 0.456 298 D N 1.800 122.224 120.400 0.039 0.000 2.718 298 D HA -0.129 4.511 4.640 0.000 0.000 0.242 298 D C -0.700 175.632 176.300 0.054 0.000 1.123 298 D CA 0.559 54.578 54.000 0.032 0.000 0.690 298 D CB -0.639 40.175 40.800 0.023 0.000 1.059 298 D HN 0.444 nan 8.370 nan 0.000 0.429 299 L N 0.598 121.847 121.223 0.043 0.000 2.439 299 L HA 0.407 4.747 4.340 0.000 0.000 0.269 299 L C 0.356 177.236 176.870 0.016 0.000 1.179 299 L CA 0.857 55.725 54.840 0.047 0.000 0.828 299 L CB 1.208 43.270 42.059 0.005 0.000 1.106 299 L HN 0.098 nan 8.230 nan 0.000 0.467 300 T N 3.709 118.277 114.554 0.023 0.000 3.237 300 T HA 0.224 4.574 4.350 0.000 0.000 0.319 300 T C -1.120 173.564 174.700 -0.027 0.000 1.037 300 T CA -0.436 61.657 62.100 -0.012 0.000 1.048 300 T CB 0.877 69.743 68.868 -0.004 0.000 1.081 300 T HN 0.741 nan 8.240 nan 0.000 0.455 301 c N 3.399 121.953 118.600 -0.078 0.000 2.365 301 c HA 0.836 5.406 4.570 0.000 0.000 0.351 301 c C -0.010 174.023 174.090 -0.095 0.000 1.240 301 c CA 0.180 56.440 56.329 -0.114 0.000 2.062 301 c CB -0.190 42.184 42.510 -0.228 0.000 2.387 301 c HN 0.964 nan 8.230 nan 0.000 0.537 302 T N 4.665 119.176 114.554 -0.072 0.000 3.355 302 T HA 0.266 4.617 4.350 0.000 0.000 0.324 302 T C -0.862 173.831 174.700 -0.012 0.000 0.932 302 T CA -0.373 61.703 62.100 -0.040 0.000 1.032 302 T CB 0.940 69.799 68.868 -0.016 0.000 1.027 302 T HN 0.503 nan 8.240 nan 0.000 0.456 303 V N 2.999 122.913 119.914 -0.001 0.000 2.408 303 V HA 0.521 4.641 4.120 0.000 0.000 0.267 303 V C 1.353 177.501 176.094 0.089 0.000 1.047 303 V CA -0.238 62.111 62.300 0.080 0.000 0.937 303 V CB 0.323 32.225 31.823 0.131 0.000 0.999 303 V HN 1.082 nan 8.190 nan 0.000 0.472 304 A N 5.210 128.084 122.820 0.090 0.000 1.833 304 A HA 0.154 4.474 4.320 0.000 0.000 0.215 304 A C 1.184 178.808 177.584 0.066 0.000 1.275 304 A CA 1.354 53.426 52.037 0.059 0.000 0.602 304 A CB -0.414 18.609 19.000 0.038 0.000 0.929 304 A HN 0.787 nan 8.150 nan 0.000 0.462 305 T N -3.712 110.880 114.554 0.063 0.000 2.918 305 T HA 0.527 4.877 4.350 0.000 0.000 0.286 305 T C -0.748 173.987 174.700 0.058 0.000 1.026 305 T CA -0.473 61.654 62.100 0.045 0.000 1.031 305 T CB 1.237 70.113 68.868 0.013 0.000 1.046 305 T HN 0.962 nan 8.240 nan 0.000 0.479 306 c N 2.127 120.745 118.600 0.030 0.000 2.931 306 c HA 0.679 5.249 4.570 0.000 0.000 0.370 306 c C -0.699 173.365 174.090 -0.043 0.000 1.071 306 c CA -0.231 56.088 56.329 -0.018 0.000 1.266 306 c CB 0.467 43.042 42.510 0.109 0.000 1.691 306 c HN 1.101 nan 8.230 nan 0.000 0.511 307 T N 5.083 119.585 114.554 -0.088 0.000 2.823 307 T HA 0.352 4.702 4.350 0.000 0.000 0.279 307 T C 0.647 175.337 174.700 -0.017 0.000 0.998 307 T CA -0.092 61.982 62.100 -0.043 0.000 0.994 307 T CB 1.136 69.979 68.868 -0.042 0.000 0.960 307 T HN 0.825 nan 8.240 nan 0.000 0.448 308 H N 2.740 121.765 119.070 -0.075 0.000 3.931 308 H HA -0.075 4.482 4.556 0.000 0.000 0.226 308 H C 0.754 176.022 175.328 -0.099 0.000 0.934 308 H CA 1.046 57.053 56.048 -0.070 0.000 1.322 308 H CB -0.369 29.364 29.762 -0.048 0.000 2.219 308 H HN 0.519 nan 8.280 nan 0.000 1.328 309 S N 0.050 115.715 115.700 -0.059 0.000 3.919 309 S HA 0.296 4.766 4.470 0.000 0.000 0.245 309 S C -0.156 174.366 174.600 -0.130 0.000 1.344 309 S CA -0.074 58.025 58.200 -0.168 0.000 0.896 309 S CB -0.104 62.914 63.200 -0.304 0.000 1.557 309 S HN 0.524 nan 8.310 nan 0.000 0.468 310 S N 1.852 117.475 115.700 -0.128 0.000 2.566 310 S HA 0.242 4.712 4.470 0.000 0.000 0.273 310 S C -1.454 173.040 174.600 -0.176 0.000 1.157 310 S CA -0.893 57.231 58.200 -0.126 0.000 0.938 310 S CB 0.746 63.893 63.200 -0.088 0.000 1.087 310 S HN 0.397 nan 8.310 nan 0.000 0.474 311 D N 3.327 123.616 120.400 -0.185 0.000 2.899 311 D HA 0.057 4.697 4.640 0.000 0.000 0.254 311 D C 0.110 176.326 176.300 -0.140 0.000 1.320 311 D CA 1.256 55.086 54.000 -0.285 0.000 0.929 311 D CB -0.957 39.781 40.800 -0.104 0.000 1.148 311 D HN 0.554 nan 8.370 nan 0.000 0.571 312 F N 0.053 119.929 119.950 -0.124 0.000 2.797 312 F HA -0.208 4.319 4.527 0.000 0.000 0.273 312 F C 1.664 177.365 175.800 -0.164 0.000 1.020 312 F CA 0.382 58.295 58.000 -0.145 0.000 0.961 312 F CB -1.446 37.516 39.000 -0.063 0.000 1.020 312 F HN 0.475 nan 8.300 nan 0.000 0.840 313 G N 0.279 108.983 108.800 -0.160 0.000 3.042 313 G HA2 0.420 4.380 3.960 0.000 0.000 0.212 313 G HA3 0.420 4.380 3.960 0.000 0.000 0.212 313 G C 0.835 175.567 174.900 -0.281 0.000 1.166 313 G CA 0.396 45.401 45.100 -0.159 0.000 0.767 313 G HN 0.828 nan 8.290 nan 0.000 0.546 314 G N -0.856 107.575 108.800 -0.614 0.000 2.471 314 G HA2 0.503 4.463 3.960 0.000 0.000 0.332 314 G HA3 0.503 4.463 3.960 0.000 0.000 0.332 314 G C -1.454 173.240 174.900 -0.345 0.000 1.176 314 G CA -0.491 44.085 45.100 -0.874 0.000 0.949 314 G HN 0.237 nan 8.290 nan 0.000 0.488 315 V N 1.549 121.552 119.914 0.148 0.000 2.462 315 V HA 0.358 4.478 4.120 0.000 0.000 0.288 315 V C -0.115 176.154 176.094 0.293 0.000 1.020 315 V CA -0.507 61.869 62.300 0.127 0.000 0.857 315 V CB 1.021 32.793 31.823 -0.085 0.000 1.013 315 V HN 0.582 nan 8.190 nan 0.000 0.431 316 L N 3.331 124.733 121.223 0.299 0.000 2.360 316 L HA 0.771 5.111 4.340 0.000 0.000 0.271 316 L C 0.198 177.109 176.870 0.069 0.000 1.057 316 L CA -0.148 54.774 54.840 0.136 0.000 0.803 316 L CB 1.999 44.101 42.059 0.072 0.000 1.207 316 L HN 0.570 nan 8.230 nan 0.000 0.445 317 T N 2.961 117.535 114.554 0.034 0.000 2.937 317 T HA 0.493 4.843 4.350 0.000 0.000 0.297 317 T C -0.532 174.189 174.700 0.036 0.000 0.991 317 T CA -0.463 61.660 62.100 0.038 0.000 0.990 317 T CB 1.142 70.030 68.868 0.033 0.000 0.991 317 T HN 0.257 nan 8.240 nan 0.000 0.440 318 L N 3.677 124.941 121.223 0.068 0.000 2.282 318 L HA 0.628 4.968 4.340 0.000 0.000 0.288 318 L C 0.942 177.943 176.870 0.219 0.000 1.033 318 L CA -0.856 54.042 54.840 0.096 0.000 0.807 318 L CB 1.567 43.657 42.059 0.052 0.000 1.209 318 L HN 0.690 nan 8.230 nan 0.000 0.423 319 T N 0.237 114.895 114.554 0.172 0.000 2.929 319 T HA 0.730 5.080 4.350 0.000 0.000 0.284 319 T C -0.603 174.234 174.700 0.229 0.000 1.014 319 T CA -0.328 61.849 62.100 0.129 0.000 1.051 319 T CB 1.660 70.537 68.868 0.015 0.000 1.028 319 T HN 0.599 nan 8.240 nan 0.000 0.485 320 Y N -1.377 118.916 120.300 -0.012 0.000 2.952 320 Y HA 0.697 5.247 4.550 0.000 0.000 0.346 320 Y C -1.858 174.038 175.900 -0.007 0.000 1.388 320 Y CA -1.565 56.528 58.100 -0.011 0.000 1.097 320 Y CB 0.881 39.337 38.460 -0.008 0.000 1.732 320 Y HN 0.694 nan 8.280 nan 0.000 0.431 321 K N 0.965 121.420 120.400 0.092 0.000 2.507 321 K HA 0.549 4.869 4.320 0.000 0.000 0.251 321 K C -1.330 175.377 176.600 0.178 0.000 0.943 321 K CA -0.793 55.507 56.287 0.022 0.000 0.794 321 K CB 2.459 34.964 32.500 0.007 0.000 1.188 321 K HN 0.833 nan 8.250 nan 0.000 0.428 322 T N -0.258 114.385 114.554 0.149 0.000 2.950 322 T HA 0.235 4.585 4.350 0.000 0.000 0.288 322 T C 0.692 175.438 174.700 0.078 0.000 1.035 322 T CA -0.615 61.581 62.100 0.161 0.000 1.028 322 T CB 0.891 69.892 68.868 0.222 0.000 1.109 322 T HN 0.746 nan 8.240 nan 0.000 0.514 323 N N 1.294 120.032 118.700 0.064 0.000 2.368 323 N HA 0.083 4.823 4.740 0.000 0.000 0.178 323 N C -0.128 175.402 175.510 0.034 0.000 1.076 323 N CA -0.069 53.004 53.050 0.038 0.000 0.889 323 N CB 0.248 38.752 38.487 0.030 0.000 1.040 323 N HN 0.789 nan 8.380 nan 0.000 0.463 324 K N 0.150 120.576 120.400 0.043 0.000 2.565 324 K HA 0.320 4.640 4.320 0.000 0.000 0.251 324 K C -1.462 175.167 176.600 0.047 0.000 0.956 324 K CA -0.703 55.605 56.287 0.035 0.000 0.809 324 K CB 1.104 33.618 32.500 0.024 0.000 1.267 324 K HN -0.284 nan 8.250 nan 0.000 0.438 325 N N 1.526 120.252 118.700 0.044 0.000 2.454 325 N HA 0.204 4.944 4.740 0.000 0.000 0.260 325 N C -0.051 175.483 175.510 0.041 0.000 1.218 325 N CA 0.818 53.900 53.050 0.053 0.000 0.904 325 N CB 1.434 39.946 38.487 0.042 0.000 1.065 325 N HN 0.905 nan 8.380 nan 0.000 0.462 326 G N 0.522 109.349 108.800 0.046 0.000 2.827 326 G HA2 0.215 4.175 3.960 0.000 0.000 0.202 326 G HA3 0.215 4.175 3.960 0.000 0.000 0.202 326 G C -1.587 173.333 174.900 0.035 0.000 1.185 326 G CA -0.222 44.898 45.100 0.033 0.000 0.920 326 G HN 0.433 nan 8.290 nan 0.000 0.550 327 D N -0.333 120.090 120.400 0.039 0.000 2.478 327 D HA 0.456 5.096 4.640 0.000 0.000 0.240 327 D C -0.807 175.538 176.300 0.075 0.000 1.364 327 D CA -0.121 53.908 54.000 0.049 0.000 0.987 327 D CB 1.649 42.483 40.800 0.056 0.000 1.328 327 D HN 0.340 nan 8.370 nan 0.000 0.584 328 c N 1.150 119.771 118.600 0.036 0.000 2.345 328 c HA 0.684 5.254 4.570 0.000 0.000 0.370 328 c C 0.543 174.637 174.090 0.008 0.000 1.209 328 c CA -0.426 55.923 56.329 0.033 0.000 2.133 328 c CB 1.245 43.736 42.510 -0.030 0.000 2.293 328 c HN 0.665 nan 8.230 nan 0.000 0.544 329 S N 0.644 116.337 115.700 -0.012 0.000 2.509 329 S HA 0.716 5.186 4.470 0.000 0.000 0.297 329 S C -0.741 173.756 174.600 -0.170 0.000 1.118 329 S CA -0.576 57.557 58.200 -0.111 0.000 1.074 329 S CB 1.106 64.241 63.200 -0.108 0.000 1.038 329 S HN 0.973 nan 8.310 nan 0.000 0.498 330 V N 0.299 120.027 119.914 -0.310 0.000 2.513 330 V HA 0.742 4.862 4.120 0.000 0.000 0.299 330 V C -0.806 175.019 176.094 -0.450 0.000 1.035 330 V CA -0.443 61.714 62.300 -0.239 0.000 0.889 330 V CB 1.122 32.874 31.823 -0.119 0.000 0.988 330 V HN 1.016 nan 8.190 nan 0.000 0.440 331 H N 1.972 121.071 119.070 0.048 0.000 3.008 331 H HA 0.668 5.224 4.556 0.000 0.000 0.354 331 H C -0.974 174.405 175.328 0.086 0.000 1.252 331 H CA -0.500 55.557 56.048 0.016 0.000 1.117 331 H CB 2.276 31.992 29.762 -0.077 0.000 1.857 331 H HN 0.819 nan 8.280 nan 0.000 0.547 332 S N 0.091 115.897 115.700 0.177 0.000 2.605 332 S HA 0.256 4.726 4.470 0.000 0.000 0.308 332 S C -0.628 174.020 174.600 0.079 0.000 1.113 332 S CA -0.582 57.749 58.200 0.220 0.000 1.049 332 S CB 0.136 63.458 63.200 0.203 0.000 1.001 332 S HN 0.569 nan 8.310 nan 0.000 0.480 333 H N 2.149 121.283 119.070 0.106 0.000 2.537 333 H HA 0.440 4.996 4.556 0.000 0.000 0.295 333 H C -0.299 175.069 175.328 0.066 0.000 1.054 333 H CA -0.097 55.987 56.048 0.061 0.000 1.156 333 H CB 0.315 30.098 29.762 0.034 0.000 1.468 333 H HN 0.298 nan 8.280 nan 0.000 0.551 334 S N 0.929 116.737 115.700 0.179 0.000 2.779 334 S HA 0.050 4.520 4.470 0.000 0.000 0.293 334 S C 0.597 175.248 174.600 0.084 0.000 1.150 334 S CA -1.090 57.193 58.200 0.138 0.000 1.057 334 S CB 0.904 64.219 63.200 0.191 0.000 1.021 334 S HN 0.518 nan 8.310 nan 0.000 0.485 335 N N 1.862 120.593 118.700 0.050 0.000 2.503 335 N HA -0.110 4.630 4.740 0.000 0.000 0.189 335 N C 1.003 176.517 175.510 0.006 0.000 1.048 335 N CA 0.564 53.626 53.050 0.021 0.000 0.905 335 N CB -0.249 38.248 38.487 0.016 0.000 0.951 335 N HN 0.417 nan 8.380 nan 0.000 0.446 336 V N -1.324 118.601 119.914 0.019 0.000 3.573 336 V HA 0.382 4.502 4.120 0.000 0.000 0.270 336 V C 0.545 176.598 176.094 -0.068 0.000 1.221 336 V CA 0.738 63.037 62.300 -0.002 0.000 1.163 336 V CB -0.954 30.889 31.823 0.034 0.000 0.847 336 V HN 0.589 nan 8.190 nan 0.000 0.468 337 A N -0.551 122.208 122.820 -0.101 0.000 2.520 337 A HA 0.742 5.062 4.320 0.000 0.000 0.298 337 A C -0.272 177.251 177.584 -0.102 0.000 1.051 337 A CA 0.009 51.905 52.037 -0.234 0.000 0.690 337 A CB 1.634 20.148 19.000 -0.810 0.000 1.281 337 A HN 0.344 nan 8.150 nan 0.000 0.402 338 T N 0.050 114.571 114.554 -0.056 0.000 2.876 338 T HA 0.673 5.023 4.350 0.000 0.000 0.289 338 T C -0.796 174.007 174.700 0.171 0.000 1.014 338 T CA -0.635 61.478 62.100 0.023 0.000 0.986 338 T CB 1.131 69.969 68.868 -0.049 0.000 1.021 338 T HN 0.361 nan 8.240 nan 0.000 0.458 339 L N 2.716 124.042 121.223 0.172 0.000 2.289 339 L HA 0.441 4.781 4.340 0.000 0.000 0.285 339 L C 1.714 178.655 176.870 0.118 0.000 1.049 339 L CA -0.153 54.804 54.840 0.196 0.000 0.804 339 L CB 1.336 43.465 42.059 0.116 0.000 1.195 339 L HN 0.923 nan 8.230 nan 0.000 0.428 340 Q N 2.391 122.165 119.800 -0.044 0.000 1.941 340 Q HA -0.054 4.286 4.340 0.000 0.000 0.201 340 Q C 0.203 176.012 176.000 -0.318 0.000 0.982 340 Q CA 0.983 56.431 55.803 -0.591 0.000 0.839 340 Q CB 0.100 28.164 28.738 -1.124 0.000 0.904 340 Q HN 0.682 nan 8.270 nan 0.000 0.427 341 E N -0.396 119.678 120.200 -0.210 0.000 2.408 341 E HA 0.125 4.475 4.350 0.000 0.000 0.259 341 E C -0.518 176.026 176.600 -0.093 0.000 1.110 341 E CA 0.563 56.883 56.400 -0.132 0.000 0.929 341 E CB 1.021 30.667 29.700 -0.089 0.000 0.971 341 E HN 0.414 nan 8.360 nan 0.000 0.438 342 A N 0.791 123.562 122.820 -0.081 0.000 2.538 342 A HA 0.216 4.536 4.320 0.000 0.000 0.269 342 A C 0.393 177.889 177.584 -0.147 0.000 1.231 342 A CA 0.382 52.350 52.037 -0.114 0.000 0.948 342 A CB 0.457 19.429 19.000 -0.047 0.000 1.110 342 A HN 0.647 nan 8.150 nan 0.000 0.529 343 T N -1.539 112.958 114.554 -0.095 0.000 2.775 343 T HA 0.617 4.967 4.350 0.000 0.000 0.320 343 T C -1.887 172.788 174.700 -0.041 0.000 1.597 343 T CA 0.364 62.424 62.100 -0.068 0.000 1.022 343 T CB 1.346 70.201 68.868 -0.020 0.000 1.485 343 T HN 1.437 nan 8.240 nan 0.000 0.494 344 A N 2.547 125.349 122.820 -0.029 0.000 2.566 344 A HA 0.727 5.047 4.320 0.000 0.000 0.297 344 A C -1.179 176.400 177.584 -0.008 0.000 1.059 344 A CA -0.885 51.142 52.037 -0.018 0.000 0.691 344 A CB 1.408 20.390 19.000 -0.030 0.000 1.282 344 A HN 0.820 nan 8.150 nan 0.000 0.401 345 K N 0.931 121.338 120.400 0.012 0.000 2.322 345 K HA 0.450 4.770 4.320 0.000 0.000 0.283 345 K C -0.727 175.894 176.600 0.035 0.000 1.042 345 K CA -0.264 56.038 56.287 0.025 0.000 0.958 345 K CB 1.420 33.940 32.500 0.034 0.000 0.984 345 K HN 0.346 nan 8.250 nan 0.000 0.473 346 V N 4.614 124.551 119.914 0.038 0.000 2.318 346 V HA 0.141 4.261 4.120 0.000 0.000 0.271 346 V C 0.154 176.340 176.094 0.153 0.000 1.030 346 V CA -0.535 61.814 62.300 0.082 0.000 0.844 346 V CB 0.692 32.520 31.823 0.008 0.000 1.015 346 V HN 0.639 nan 8.190 nan 0.000 0.460 347 K N 2.419 122.942 120.400 0.205 0.000 2.095 347 K HA 0.298 4.618 4.320 0.000 0.000 0.252 347 K C 1.170 177.844 176.600 0.124 0.000 0.977 347 K CA -0.409 55.957 56.287 0.132 0.000 0.900 347 K CB 1.731 34.285 32.500 0.090 0.000 1.060 347 K HN 0.537 nan 8.250 nan 0.000 0.449 348 T N 1.550 116.135 114.554 0.052 0.000 3.098 348 T HA -0.031 4.319 4.350 0.000 0.000 0.266 348 T C 1.454 176.109 174.700 -0.075 0.000 1.145 348 T CA 1.448 63.547 62.100 -0.001 0.000 1.092 348 T CB -0.183 68.686 68.868 0.002 0.000 0.908 348 T HN 0.639 nan 8.240 nan 0.000 0.526 349 A N 0.641 123.424 122.820 -0.062 0.000 1.877 349 A HA 0.332 4.652 4.320 0.000 0.000 0.216 349 A C 2.066 179.522 177.584 -0.213 0.000 1.186 349 A CA 1.573 53.555 52.037 -0.091 0.000 0.620 349 A CB -1.052 17.925 19.000 -0.040 0.000 0.822 349 A HN 1.268 nan 8.150 nan 0.000 0.443 350 G N -2.334 106.240 108.800 -0.377 0.000 2.138 350 G HA2 -0.129 3.831 3.960 0.000 0.000 0.193 350 G HA3 -0.129 3.831 3.960 0.000 0.000 0.193 350 G C -0.190 174.403 174.900 -0.510 0.000 0.998 350 G CA 0.218 44.761 45.100 -0.927 0.000 0.668 350 G HN 0.401 nan 8.290 nan 0.000 0.516 351 K N 0.431 120.800 120.400 -0.052 0.000 2.413 351 K HA 0.706 5.026 4.320 0.000 0.000 0.257 351 K C -0.730 176.011 176.600 0.235 0.000 0.946 351 K CA -0.629 55.728 56.287 0.117 0.000 0.823 351 K CB 2.585 35.109 32.500 0.040 0.000 1.109 351 K HN 0.190 nan 8.250 nan 0.000 0.427 352 V N 2.519 122.580 119.914 0.244 0.000 2.577 352 V HA 0.352 4.472 4.120 0.000 0.000 0.303 352 V C -0.507 175.643 176.094 0.094 0.000 1.042 352 V CA -0.677 61.712 62.300 0.148 0.000 0.872 352 V CB 2.253 34.123 31.823 0.080 0.000 0.998 352 V HN 0.707 nan 8.190 nan 0.000 0.423 353 T N 6.773 121.374 114.554 0.079 0.000 2.794 353 T HA 0.759 5.109 4.350 0.000 0.000 0.280 353 T C -0.514 174.243 174.700 0.095 0.000 0.987 353 T CA -0.349 61.791 62.100 0.068 0.000 0.993 353 T CB 0.971 69.874 68.868 0.057 0.000 0.939 353 T HN 0.351 nan 8.240 nan 0.000 0.449 354 L N 2.580 123.863 121.223 0.100 0.000 2.371 354 L HA 0.537 4.877 4.340 0.000 0.000 0.262 354 L C -0.866 176.124 176.870 0.200 0.000 1.006 354 L CA -1.184 53.764 54.840 0.180 0.000 0.818 354 L CB 2.134 44.283 42.059 0.150 0.000 1.354 354 L HN 0.651 nan 8.230 nan 0.000 0.415 355 H N 1.625 120.760 119.070 0.110 0.000 2.488 355 H HA 0.536 5.092 4.556 0.000 0.000 0.322 355 H C -0.692 174.799 175.328 0.271 0.000 1.078 355 H CA -0.398 55.733 56.048 0.139 0.000 1.260 355 H CB 1.208 30.956 29.762 -0.023 0.000 1.425 355 H HN 0.360 nan 8.280 nan 0.000 0.471 356 F N -0.212 119.879 119.950 0.235 0.000 2.618 356 F HA 0.810 5.337 4.527 0.000 0.000 0.332 356 F C -0.262 175.632 175.800 0.156 0.000 1.061 356 F CA -1.090 57.026 58.000 0.195 0.000 0.974 356 F CB 1.721 40.746 39.000 0.042 0.000 1.310 356 F HN 0.450 nan 8.300 nan 0.000 0.491 357 S N 0.330 116.021 115.700 -0.015 0.000 2.548 357 S HA 0.686 5.156 4.470 0.000 0.000 0.276 357 S C -1.148 173.329 174.600 -0.205 0.000 1.129 357 S CA -0.081 57.936 58.200 -0.306 0.000 0.931 357 S CB 1.701 64.523 63.200 -0.629 0.000 1.068 357 S HN 1.219 nan 8.310 nan 0.000 0.480 358 T N 1.571 116.009 114.554 -0.194 0.000 2.802 358 T HA 0.683 5.033 4.350 0.000 0.000 0.311 358 T C -0.416 174.254 174.700 -0.050 0.000 1.405 358 T CA 0.206 62.247 62.100 -0.100 0.000 1.016 358 T CB 1.219 70.065 68.868 -0.037 0.000 1.352 358 T HN 1.115 nan 8.240 nan 0.000 0.498 359 A N 1.531 124.343 122.820 -0.014 0.000 2.503 359 A HA 0.586 4.906 4.320 0.000 0.000 0.263 359 A C 0.642 178.321 177.584 0.158 0.000 1.258 359 A CA 0.089 52.133 52.037 0.013 0.000 0.936 359 A CB -0.041 18.916 19.000 -0.071 0.000 1.070 359 A HN 0.789 nan 8.150 nan 0.000 0.522 360 S N 0.982 116.785 115.700 0.171 0.000 2.594 360 S HA 0.598 5.068 4.470 0.000 0.000 0.322 360 S C 0.158 174.805 174.600 0.077 0.000 1.085 360 S CA 0.011 58.318 58.200 0.177 0.000 1.116 360 S CB 0.374 63.626 63.200 0.086 0.000 0.979 360 S HN 0.938 nan 8.310 nan 0.000 0.465 361 A N 3.919 126.685 122.820 -0.091 0.000 2.546 361 A HA 0.493 4.813 4.320 0.000 0.000 0.243 361 A C 0.993 178.527 177.584 -0.084 0.000 1.063 361 A CA 0.421 52.264 52.037 -0.322 0.000 0.757 361 A CB -0.619 18.079 19.000 -0.504 0.000 0.991 361 A HN 1.809 nan 8.150 nan 0.000 0.503 362 S N 1.285 116.965 115.700 -0.034 0.000 3.886 362 S HA -0.098 4.372 4.470 0.000 0.000 0.398 362 S C -1.948 172.686 174.600 0.057 0.000 0.931 362 S CA 0.540 58.751 58.200 0.019 0.000 1.217 362 S CB -1.730 61.471 63.200 0.001 0.000 0.874 362 S HN 0.935 nan 8.310 nan 0.000 0.521 363 P HA 0.630 nan 4.420 nan 0.000 0.285 363 P C -0.761 176.662 177.300 0.205 0.000 1.269 363 P CA -0.656 62.527 63.100 0.139 0.000 0.844 363 P CB 1.954 33.736 31.700 0.138 0.000 1.094 364 S N 1.998 117.822 115.700 0.208 0.000 2.524 364 S HA 0.549 5.019 4.470 0.000 0.000 0.227 364 S C -0.554 174.183 174.600 0.228 0.000 1.304 364 S CA -0.821 57.486 58.200 0.178 0.000 1.185 364 S CB -1.043 62.199 63.200 0.071 0.000 1.104 364 S HN 0.348 nan 8.310 nan 0.000 0.475 365 F N 2.382 122.308 119.950 -0.041 0.000 2.518 365 F HA 0.909 5.436 4.527 0.000 0.000 0.338 365 F C -0.374 175.402 175.800 -0.039 0.000 1.065 365 F CA -1.386 56.597 58.000 -0.028 0.000 1.012 365 F CB 1.103 40.086 39.000 -0.028 0.000 1.297 365 F HN 0.137 nan 8.300 nan 0.000 0.489 366 V N 0.630 120.568 119.914 0.039 0.000 2.349 366 V HA 0.578 4.698 4.120 0.000 0.000 0.284 366 V C -0.486 175.634 176.094 0.043 0.000 1.014 366 V CA -0.786 61.463 62.300 -0.085 0.000 0.826 366 V CB 0.276 32.070 31.823 -0.048 0.000 1.009 366 V HN 0.801 nan 8.190 nan 0.000 0.431 367 V N 4.137 124.006 119.914 -0.075 0.000 3.083 367 V HA 0.745 4.865 4.120 0.000 0.000 0.306 367 V C 0.749 176.879 176.094 0.060 0.000 1.077 367 V CA 0.437 62.774 62.300 0.062 0.000 1.073 367 V CB 1.860 33.671 31.823 -0.021 0.000 1.081 367 V HN 1.229 nan 8.190 nan 0.000 0.474 368 S N 2.516 118.295 115.700 0.131 0.000 2.541 368 S HA 0.715 5.185 4.470 0.000 0.000 0.280 368 S C -1.364 173.268 174.600 0.053 0.000 1.112 368 S CA -0.684 57.579 58.200 0.105 0.000 0.925 368 S CB 1.791 65.159 63.200 0.279 0.000 1.067 368 S HN 0.571 nan 8.310 nan 0.000 0.479 369 L N 3.602 124.824 121.223 -0.002 0.000 2.401 369 L HA 0.622 4.962 4.340 0.000 0.000 0.263 369 L C 0.367 177.219 176.870 -0.030 0.000 1.004 369 L CA 0.153 54.959 54.840 -0.058 0.000 0.881 369 L CB -0.552 41.414 42.059 -0.155 0.000 1.219 369 L HN 1.201 nan 8.230 nan 0.000 0.441 370 c N 1.609 120.217 118.600 0.013 0.000 0.296 370 c HA -0.300 4.270 4.570 0.000 0.000 0.022 370 c C 2.074 176.198 174.090 0.056 0.000 0.198 370 c CA 0.846 57.199 56.329 0.041 0.000 0.507 370 c CB -1.591 40.930 42.510 0.019 0.000 3.212 370 c HN 0.816 nan 8.230 nan 0.000 1.117 371 S N 0.905 116.626 115.700 0.034 0.000 2.556 371 S HA 0.512 4.982 4.470 0.000 0.000 0.216 371 S C 0.113 174.714 174.600 0.002 0.000 0.970 371 S CA 0.721 58.938 58.200 0.027 0.000 0.912 371 S CB 0.125 63.340 63.200 0.025 0.000 0.790 371 S HN 1.098 nan 8.310 nan 0.000 0.504 372 A N 1.718 124.533 122.820 -0.007 0.000 2.306 372 A HA 0.750 5.070 4.320 0.000 0.000 0.314 372 A C 0.164 177.720 177.584 -0.046 0.000 1.164 372 A CA -0.581 51.441 52.037 -0.025 0.000 0.822 372 A CB 0.766 19.755 19.000 -0.019 0.000 1.130 372 A HN 0.357 nan 8.150 nan 0.000 0.496 373 R N -0.044 120.413 120.500 -0.071 0.000 2.873 373 R HA 0.831 5.171 4.340 0.000 0.000 0.264 373 R C -0.735 175.510 176.300 -0.093 0.000 1.026 373 R CA -0.406 55.631 56.100 -0.106 0.000 1.002 373 R CB 2.363 32.560 30.300 -0.172 0.000 1.174 373 R HN 0.994 nan 8.270 nan 0.000 0.488 374 A N 0.526 123.279 122.820 -0.112 0.000 2.594 374 A HA 0.478 4.798 4.320 0.000 0.000 0.296 374 A C -1.066 176.413 177.584 -0.176 0.000 1.061 374 A CA -0.715 51.250 52.037 -0.120 0.000 0.689 374 A CB 1.795 20.734 19.000 -0.100 0.000 1.280 374 A HN 0.533 nan 8.150 nan 0.000 0.406 375 T N 0.750 115.197 114.554 -0.179 0.000 2.909 375 T HA 0.546 4.896 4.350 0.000 0.000 0.286 375 T C -0.366 174.131 174.700 -0.337 0.000 1.002 375 T CA -0.076 61.881 62.100 -0.237 0.000 1.074 375 T CB 0.514 69.288 68.868 -0.156 0.000 0.984 375 T HN 0.782 nan 8.240 nan 0.000 0.495 376 c N 2.020 120.297 118.600 -0.538 0.000 2.396 376 c HA 0.759 5.329 4.570 0.000 0.000 0.321 376 c C 0.333 174.191 174.090 -0.386 0.000 1.233 376 c CA -0.808 55.143 56.329 -0.630 0.000 1.440 376 c CB 1.038 42.734 42.510 -1.358 0.000 2.110 376 c HN 0.812 nan 8.230 nan 0.000 0.473 377 S N 1.466 117.058 115.700 -0.181 0.000 2.561 377 S HA 0.911 5.381 4.470 0.000 0.000 0.303 377 S C -0.536 174.070 174.600 0.009 0.000 1.110 377 S CA -0.161 58.012 58.200 -0.045 0.000 1.034 377 S CB 1.323 64.499 63.200 -0.041 0.000 1.010 377 S HN 1.128 nan 8.310 nan 0.000 0.482 378 A N 2.311 125.179 122.820 0.081 0.000 2.609 378 A HA 0.847 5.167 4.320 0.000 0.000 0.291 378 A C -0.993 176.646 177.584 0.091 0.000 1.096 378 A CA -0.657 51.440 52.037 0.101 0.000 0.684 378 A CB 1.723 20.831 19.000 0.180 0.000 1.282 378 A HN 0.616 nan 8.150 nan 0.000 0.412 379 S N -0.337 115.401 115.700 0.064 0.000 2.552 379 S HA 0.582 5.052 4.470 0.000 0.000 0.314 379 S C -0.567 174.038 174.600 0.008 0.000 1.099 379 S CA -0.423 57.790 58.200 0.022 0.000 1.070 379 S CB -0.040 63.163 63.200 0.003 0.000 0.998 379 S HN 0.950 nan 8.310 nan 0.000 0.474 380 c N 4.187 122.763 118.600 -0.041 0.000 2.365 380 c HA 0.662 5.232 4.570 0.000 0.000 0.349 380 c C 0.029 174.038 174.090 -0.135 0.000 1.191 380 c CA -1.032 55.254 56.329 -0.071 0.000 2.114 380 c CB 0.838 43.302 42.510 -0.077 0.000 2.367 380 c HN 0.756 nan 8.230 nan 0.000 0.530 381 E N 2.636 122.792 120.200 -0.074 0.000 2.242 381 E HA 0.357 4.707 4.350 0.000 0.000 0.275 381 E C -2.427 174.176 176.600 0.006 0.000 1.002 381 E CA -1.609 54.761 56.400 -0.048 0.000 0.841 381 E CB 0.578 30.268 29.700 -0.017 0.000 1.109 381 E HN 0.465 nan 8.360 nan 0.000 0.394 382 P HA 0.108 nan 4.420 nan 0.000 0.269 382 P C -2.445 174.902 177.300 0.079 0.000 1.217 382 P CA -1.046 62.167 63.100 0.189 0.000 0.783 382 P CB -0.548 31.251 31.700 0.165 0.000 0.898 383 P HA 0.076 nan 4.420 nan 0.000 0.267 383 P C 0.417 177.691 177.300 -0.044 0.000 1.200 383 P CA 0.234 63.318 63.100 -0.026 0.000 0.772 383 P CB 0.228 31.886 31.700 -0.070 0.000 0.855 384 K N 2.072 122.434 120.400 -0.063 0.000 2.455 384 K HA 0.011 4.331 4.320 0.000 0.000 0.269 384 K C -0.107 176.440 176.600 -0.089 0.000 0.972 384 K CA 0.493 56.742 56.287 -0.063 0.000 0.938 384 K CB 0.032 32.493 32.500 -0.066 0.000 0.931 384 K HN 0.465 nan 8.250 nan 0.000 0.507 385 D N 0.600 120.973 120.400 -0.044 0.000 2.372 385 D HA 0.076 4.716 4.640 0.000 0.000 0.243 385 D C 0.321 176.613 176.300 -0.013 0.000 1.121 385 D CA 0.238 54.229 54.000 -0.015 0.000 0.898 385 D CB 0.444 41.257 40.800 0.022 0.000 1.202 385 D HN 0.312 nan 8.370 nan 0.000 0.428 386 H N 0.212 119.297 119.070 0.025 0.000 2.598 386 H HA 0.306 4.862 4.556 0.000 0.000 0.371 386 H C -0.105 175.256 175.328 0.054 0.000 1.468 386 H CA -0.351 55.719 56.048 0.037 0.000 1.454 386 H CB 0.561 30.355 29.762 0.054 0.000 1.579 386 H HN 0.212 nan 8.280 nan 0.000 0.611 387 I N 2.262 123.004 120.570 0.285 0.000 2.442 387 I HA 0.069 4.239 4.170 0.000 0.000 0.279 387 I C -0.528 175.752 176.117 0.270 0.000 1.081 387 I CA -0.334 61.100 61.300 0.224 0.000 1.197 387 I CB 0.370 38.491 38.000 0.201 0.000 1.394 387 I HN 0.266 nan 8.210 nan 0.000 0.488 388 V N 5.781 125.793 119.914 0.163 0.000 2.726 388 V HA 0.097 4.217 4.120 0.000 0.000 0.304 388 V C -1.552 174.572 176.094 0.049 0.000 1.115 388 V CA -0.931 61.423 62.300 0.090 0.000 1.264 388 V CB -0.836 31.012 31.823 0.043 0.000 0.867 388 V HN 0.535 nan 8.190 nan 0.000 0.498 389 P HA 0.193 nan 4.420 nan 0.000 0.312 389 P C -0.448 176.794 177.300 -0.098 0.000 1.308 389 P CA -0.726 62.192 63.100 -0.304 0.000 0.743 389 P CB 0.435 31.816 31.700 -0.532 0.000 1.364 390 Y N 0.080 120.245 120.300 -0.225 0.000 2.853 390 Y HA 0.144 4.694 4.550 0.000 0.000 0.365 390 Y C 1.155 177.004 175.900 -0.084 0.000 1.310 390 Y CA 0.398 58.428 58.100 -0.118 0.000 1.703 390 Y CB -1.007 37.394 38.460 -0.098 0.000 1.238 390 Y HN 0.311 nan 8.280 nan 0.000 0.510 391 A N 0.000 122.749 122.820 -0.118 0.000 2.254 391 A HA 0.000 4.320 4.320 0.000 0.000 0.244 391 A CA 0.000 51.989 52.037 -0.081 0.000 0.836 391 A CB 0.000 18.947 19.000 -0.089 0.000 0.831 391 A HN 0.000 nan 8.150 nan 0.000 0.486